! 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
Cl   4.9511881412   4.0940076117   1.6240150995
O   -1.6045422472  -0.6096624336  -1.8475901190
N   -1.7337335267  -3.2546321096  -0.7688915160
N   -2.3118823185  -4.0587322786   0.1270566708
N   -3.0138941815  -4.5643622636  -1.9351215882
C   -1.3448330949  -0.8012237795  -0.4711383868
C   -2.5970635595  -0.4611554314   0.3920652033
C   -0.2849792587   0.2042004585   0.0426042544
C   -2.5634263617   1.0775557133   0.3644470425
C   -1.0811125414   1.4784800151   0.3947130335
C   -0.8031160955  -2.2235776793  -0.3623847138
C    0.8808253597   0.4505168420  -0.9181551867
C   -2.4361396506  -0.9436178955   1.8364426212
C   -3.9224315967  -0.9855213221  -0.1530218686
C    1.9130770683   1.3581091516  -0.3089308796
C   -2.1607815461  -3.5680378629  -1.9940095948
C    1.9981144555   2.7004623737  -0.6658322788
C    2.7954968021   0.8816057846   0.6590901164
C    2.9257170353   3.5492478180  -0.0779746067
C    3.7304378367   1.7113721189   1.2573737653
C   -3.0711876619  -4.8248912585  -0.6152752288
C    3.7857787528   3.0453276867   0.8829174268
H    0.1363414814  -0.2086544550   0.9646886355
H   -3.1346658341   1.5016774391   1.1920239507
H   -3.0446807992   1.4513156808  -0.5456259459
H   -0.8820877984   2.2825295263  -0.3169153957
H   -0.7857907762   1.8604594531   1.3720432644
H   -0.5085148806  -2.4478895097   0.6597057116
H    0.0921345082  -2.3178144694  -0.9798505205
H    0.5143763657   0.8878941800  -1.8486207360
H    1.3544125629  -0.4987847032  -1.1845232154
H   -3.2736488575  -0.5830416964   2.4373839209
H   -2.4379559596  -2.0321196558   1.9090801309
H   -1.5248082818  -0.5793009140   2.3136298197
H   -4.0692925497  -0.7477433251  -1.2067511260
H   -4.0282000566  -2.0636198964  -0.0320688807
H   -4.7484408635  -0.5273678397   0.3963226625
H   -2.0201085358   0.2476733766  -1.9898137921
H   -1.8286369503  -3.0612708689  -2.8849930115
H    1.3332186668   3.1000840397  -1.4220411351
H    2.7602219901  -0.1608637274   0.9540615746
H    2.9739036899   4.5894486093  -0.3712350761
H    4.4077578593   1.3200086617   2.0046804796
H   -3.6841878422  -5.6038433156  -0.1885929639
*