! 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   -0.3882654848  -2.5761839599  -0.7698087153
O    2.5043932086   2.8351828137  -0.1126888252
O    0.4400598090   3.5363986903   0.3896959246
N   -0.7207598668  -0.3629489696  -0.3852471921
N    1.3929988405  -1.1798857592  -0.9348421778
N   -1.4518221233   1.6181544898   0.2004933762
N    0.8903215204   1.3539062322  -0.2410254920
C    3.5046930439  -2.1131900294  -0.0862438674
C    2.4125317782  -2.1859400420  -1.1476342264
C   -2.1068720005  -0.4758220403  -0.1898923519
C    3.0179340473  -2.2868321053   1.3485636889
C   -2.5528803534   0.7908922210   0.1814836642
C   -0.3424735126   0.9434980381  -0.1384451070
C    0.1163629676  -1.4711354453  -0.7116942001
C   -3.0056556378  -1.5259251829  -0.3048023504
C   -3.8787490009   1.0640411791   0.4573795825
C    2.3658953513  -3.6330965119   1.6295152687
C   -4.3414302701  -1.2569379015  -0.0296942122
C   -4.7749570074   0.0110040055   0.3469501341
C    1.1972693618   2.6456316752   0.0418772917
C    3.0078937665   4.1382031455   0.1561794830
H    4.0257589862  -1.1550529467  -0.1771388047
H    4.2455473140  -2.8827616016  -0.3227430493
H    1.9444621052  -3.1679383422  -1.1624069076
H    2.8569083902  -2.0369929101  -2.1344766390
H    3.8738685165  -2.1578010083   2.0161136607
H    2.3228565015  -1.4811569630   1.6024519272
H    1.6787562492  -0.2084686691  -0.8131210208
H   -2.7003380380  -2.5171237480  -0.5935439183
H   -4.1994252432   2.0560576897   0.7454388653
H    3.0371737213  -4.4591042349   1.3842546507
H    2.1054490912  -3.7268063323   2.6849812072
H    1.4463681297  -3.7767859964   1.0605012965
H   -5.0595940457  -2.0617060546  -0.1121904625
H   -5.8228641808   0.1794582837   0.5557185169
H    4.0797414633   4.0850690768  -0.0179801056
H    2.5781952145   4.8868600847  -0.5106053455
H    2.8323284050   4.4364627718   1.1905731943
H   -1.4352029218   2.6018437733   0.4319714839
*