! 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   -3.5700495425  -1.2319677044  -1.4918039525
O   -1.0588925773  -1.1219466576  -0.4573796697
N   -2.0574039410   0.9595492172  -0.1363187077
N   -2.3499440124   1.3351316530  -1.3867849223
N   -1.9435194910   3.1247067368  -0.1111703591
C   -4.6363685263  -0.6769065168   0.6586811705
C   -3.3764578306  -1.1587616952  -0.1049706482
C   -2.0614509828  -0.4380973989   0.2397212356
C   -4.3551533489  -0.6317931861   2.1616253408
C   -5.1641459031   0.6828974657   0.1953514994
C   -5.7294171046  -1.7210876235   0.4035876250
C    0.2537575298  -0.8454115618  -0.2435449734
C   -1.8155076367   2.0412286891   0.6125396744
C    0.7594869489  -0.1778603624   0.8645468199
C    1.1294913057  -1.3092374342  -1.2211650774
C   -2.2710464197   2.6390616409  -1.3251187664
C    3.0198717590  -0.4238581743   0.0079274983
C    2.1278566845   0.0285662518   0.9763433652
C    2.4891981756  -1.1055421024  -1.0901858374
C    4.4725261974  -0.1921518918   0.1325798036
C    5.1029287767  -0.2282766484   1.3780982446
C    5.2524830840   0.0703289559  -0.9956919351
C    6.4673402427  -0.0070254962   1.4916197943
C    6.6174482618   0.2872487104  -0.8828650046
C    7.2315150738   0.2507152965   0.3616081691
H   -3.2024796462  -2.1882791128   0.2311328313
H   -1.9011336625  -0.4738797332   1.3202788270
H   -3.9141873131  -1.5643842315   2.5230096094
H   -3.6881680812   0.1851160025   2.4454101082
H   -5.2839149788  -0.4794091010   2.7145206765
H   -5.3441892534   0.7148569268  -0.8803966144
H   -4.5109668620   1.5157262201   0.4565240449
H   -6.1226381830   0.8837853780   0.6788155577
H   -5.9922989592  -1.7865231660  -0.6526122400
H   -6.6376767752  -1.4637643475   0.9518781593
H   -5.4215342971  -2.7169572555   0.7319852913
H   -3.4746497218  -0.3475834029  -1.8729368537
H   -1.5638120973   1.9924712562   1.6606859123
H    0.1239077036   0.1835399840   1.6608792111
H    0.7384810420  -1.8414855421  -2.0792195524
H   -2.4534913605   3.2627270050  -2.1860774806
H    2.4928673405   0.5748285497   1.8368471655
H    3.1465819024  -1.5009392538  -1.8541850003
H    4.5282789303  -0.4508389410   2.2688215196
H    4.7887058260   0.1261190813  -1.9728989254
H    6.9355697656  -0.0447455986   2.4668755650
H    7.2012568645   0.4930208407  -1.7709105455
H    8.2966568418   0.4212038901   0.4499811215
*