! 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   -0.3450527584  -2.5508057094  -0.7670827453
O    2.4828668094   2.9087303795  -0.1435090859
O    0.4054885397   3.5845759044   0.3365106860
N   -0.6943818921  -0.3440756468  -0.3633538741
N    1.4321120528  -1.1443628708  -0.8899607693
N   -1.4503913763   1.6366872158   0.1899597191
N    0.8950223808   1.3962095545  -0.2425830393
C    3.4859144375  -2.1725048882   0.0069450200
C    2.4570922803  -2.1413701702  -1.1181095793
C   -2.0794907822  -0.4708232793  -0.1661882176
C    2.9205531861  -2.4865525660   1.3877527334
C   -2.5411509187   0.7963394804   0.1839967814
C   -0.3325553138   0.9700407989  -0.1364919113
C    0.1538590737  -1.4441421865  -0.6906080751
C   -2.9645615392  -1.5346528204  -0.2608993385
C   -3.8705412361   1.0570911526   0.4554783934
C    2.2824906064  -3.8634997667   1.5019116755
C   -4.3035696823  -1.2781449805   0.0100782081
C   -4.7531182350  -0.0091209371   0.3636818513
C    1.1792270067   2.6984911740   0.0129591242
C    2.9601026287   4.2284421213   0.0914912435
H    4.0060265244  -1.2101736181   0.0385468912
H    4.2433638382  -2.9157956492  -0.2600510034
H    1.9848182294  -3.1130942195  -1.2462703068
H    2.9599710603  -1.9130284370  -2.0603316119
H    3.7334299122  -2.4073462036   2.1143888513
H    2.1955851975  -1.7189415122   1.6743918654
H    1.7100773524  -0.1714394761  -0.7616268951
H   -2.6454610305  -2.5263656238  -0.5320641447
H   -4.2044314874   2.0493682463   0.7271323627
H    1.9646720543  -4.0633042282   2.5264980629
H    1.4003508143  -3.9645972869   0.8684788587
H    2.9840883884  -4.6513273938   1.2182245685
H   -5.0114995695  -2.0933553607  -0.0571841705
H   -5.8031171436   0.1499277304   0.5693861127
H    2.5143648453   4.9506685463  -0.5935712041
H    2.7792707545   4.5489571054   1.1182613167
H    4.0327223457   4.1928408532  -0.0828211922
H   -1.4410807494   2.6246503799   0.4043013726
*