! 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   -4.4144034229   0.7546094712   0.6381023855
O   -1.3211008925  -0.5771380640  -0.4508583238
N   -2.1824727659   1.5729687823  -0.6119494690
N   -2.3363179416   1.5985320041  -1.9364136187
N   -2.2293304316   3.6789356827  -1.1149178305
C   -3.8300775124  -1.6218815353   0.8025838069
C   -3.6318998125  -0.2705795565   0.0685666075
C   -2.2146143089   0.3198262618   0.1174053225
C   -3.2458216605  -2.7887428235   0.0005681281
C   -3.2234809415  -1.5979367316   2.2051571370
C   -5.3409412704  -1.8631740436   0.9158863001
C    0.0186881400  -0.4399192791  -0.2683855308
C   -2.1306846958   2.8186078612  -0.1329903829
C    0.6251873995   0.5612085252   0.4792643559
C    0.8052016605  -1.4095179324  -0.8849161200
C   -2.3525292315   2.8795449864  -2.1946879541
C    2.8112643780  -0.3872374316   0.0070229932
C    2.0078202953   0.5773298255   0.6071085754
C    2.1786094394  -1.3815169907  -0.7434743837
C    4.2787382737  -0.3667847295   0.1627199862
C    4.9866155359   0.8363005672   0.1422510336
C    4.9927994513  -1.5535179640   0.3396131164
C    6.3648720785   0.8520745646   0.2966130774
C    6.3709569154  -1.5378865646   0.4930133775
C    7.0632320123  -0.3347435210   0.4731276421
H   -3.8963310742  -0.4188967221  -0.9880075806
H   -1.9595858649   0.5609765978   1.1560352315
H   -3.6093068073  -2.7888755057  -1.0301546441
H   -2.1588497286  -2.7894829631  -0.0308649902
H   -3.5535043796  -3.7350327275   0.4501903456
H   -3.4932194055  -2.5047865622   2.7504937802
H   -3.5829898172  -0.7503732705   2.7920265775
H   -2.1320008160  -1.5582495012   2.1870167173
H   -5.8341011374  -1.1499220635   1.5770804434
H   -5.5302884810  -2.8577018534   1.3238803624
H   -5.8339894445  -1.8204431317  -0.0594963315
H   -5.3027016303   0.7090219463   0.2743766676
H   -2.0207720548   3.0451507165   0.9161750380
H    0.0586471002   1.3323657801   0.9813253803
H    0.3348844256  -2.1830575387  -1.4789494021
H   -2.4524657454   3.2558421664  -3.2009693013
H    2.4564750926   1.3564844286   1.2105605340
H    2.7680079747  -2.1395460404  -1.2439102961
H    4.4599883083   1.7693364303  -0.0170485676
H    4.4655593066  -2.4988695265   0.3802618160
H    6.8953344443   1.7953062460   0.2705050375
H    6.9037412777  -2.4690281378   0.6375749300
H    8.1386584327  -0.3222179201   0.5940864078
*