! 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    3.0695508455   2.1353379862   1.1074887046
O    1.0950321944   0.4495443983   0.9626704479
N    2.1840297348  -1.1252046080  -0.3363820049
N    2.5525410173  -2.0120969937   0.5914455223
N    2.0950301687  -3.0436472975  -1.3425635878
C    4.5565554979   1.0548651739  -0.3972103858
C    3.3761235356   0.8691721725   0.5832334963
C    2.0794281746   0.2801195356  -0.0208256438
C    4.2156853798   2.0437314788  -1.5141425708
C    5.7387615721   1.6043918963   0.4108110554
C    5.0038151131  -0.2707324916  -1.0185003204
C   -0.2267857197   0.3612577851   0.6666008634
C    1.9053446117  -1.7572673724  -1.4831535425
C   -0.7558592987   0.2476858317  -0.6128703326
C   -1.0871605139   0.4094230860   1.7606745638
C    2.4859882297  -3.1455247552  -0.0547745072
C   -3.0080114772   0.2268460246   0.2971903518
C   -2.1321803831   0.1785590644  -0.7827315221
C   -2.4543854898   0.3496127288   1.5738358143
C   -4.4689738369   0.1501063918   0.1015705721
C   -5.0197202653  -0.7359319250  -0.8261962366
C   -5.3333152343   0.9607460276   0.8395433311
C   -6.3925007286  -0.8095998143  -1.0098865695
C   -6.7061099556   0.8874566118   0.6554484368
C   -7.2418649891   0.0016672701  -0.2696929261
H    3.7043263636   0.1833853578   1.3776964447
H    1.8204873711   0.8020928618  -0.9465131768
H    3.3983258103   1.6968982255  -2.1510665216
H    3.9435508594   3.0267650102  -1.1291174871
H    5.0807159173   2.1789800801  -2.1668026500
H    5.5286632759   2.5790313199   0.8495934092
H    6.6124820498   1.7170832601  -0.2341578520
H    6.0193160995   0.9257286243   1.2202906668
H    5.1532602723  -1.0503593525  -0.2688044653
H    5.9593411510  -0.1279287371  -1.5269511875
H    4.3133515931  -0.6489387022  -1.7719576622
H    2.4963411678   2.0277150827   1.8731132834
H    1.5911928666  -1.2455774388  -2.3799826898
H   -0.1367205609   0.2333093878  -1.4984233541
H   -0.6782003904   0.4904405775   2.7600483978
H    2.7257420121  -4.0849338393   0.4184488334
H   -2.5197542179   0.1071075168  -1.7912759491
H   -3.0981412945   0.3744851956   2.4442592523
H   -4.3719593761  -1.3910877319  -1.3959747713
H   -4.9311134498   1.6726505519   1.5500131374
H   -6.7994120865  -1.5098139550  -1.7282064147
H   -7.3583735729   1.5307774824   1.2321710854
H   -8.3131804578  -0.0560477902  -0.4125203427
*