! 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   -0.8151600269  -2.7229316528  -0.6609642297
O    2.5733053848   2.3482656137   0.2005041451
O    0.5647058064   3.2660398832   0.5577354526
N   -0.9504919950  -0.4741807760  -0.3653393727
N    1.0895009237  -1.4981782796  -0.8283884246
N   -1.5037689951   1.5732067946   0.1867030439
N    0.8215670925   1.0577686323  -0.0892860024
C    2.9496286278  -2.7155925408   0.2430056640
C    2.0212274856  -2.5998113400  -0.9596856331
C   -2.3507749324  -0.4360281527  -0.2732723025
C    3.8701654455  -1.5142108447   0.4285261382
C   -2.6835684500   0.8711469673   0.0762974261
C   -0.4526397202   0.7829945890  -0.0791227033
C   -0.2126900052  -1.6677417046  -0.6251272106
C   -3.3470521122  -1.3799498284  -0.4722774770
C   -3.9890381784   1.2886092743   0.2488936094
C    4.7865554584  -1.6589897708   1.6338531458
C   -4.6629980529  -0.9655412582  -0.3013430859
C   -4.9836694413   0.3414306657   0.0548177867
C    1.2455014516   2.3023780686   0.2481248703
C    3.1919498622   3.5843968443   0.5355246287
H    3.5559354101  -3.6166228347   0.1108085132
H    2.3519080483  -2.8738772389   1.1460134464
H    1.4612036401  -3.5224711504  -1.0967407828
H    2.6083572535  -2.4479762953  -1.8688384251
H    4.4723177372  -1.3808795472  -0.4757762764
H    3.2835211572  -0.5972807343   0.5417882283
H    1.4561226051  -0.5553562108  -0.7077990343
H   -3.1305092939  -2.3981250743  -0.7480820320
H   -4.2200570904   2.3095879942   0.5212399374
H    5.4456961209  -0.7958401321   1.7374652092
H    4.2137698044  -1.7462007638   2.5592635357
H    5.4175505490  -2.5463128227   1.5526933143
H   -5.4566112487  -1.6853031094  -0.4507772889
H   -6.0200882735   0.6243330059   0.1804807694
H    2.8911611923   4.3869567320  -0.1390631744
H    2.9767688517   3.8809450654   1.5630107974
H    4.2616136562   3.4199967141   0.4329129807
H   -1.3952696849   2.5480802535   0.4302636652
*