! 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   5.4512922661  -3.1487966633  -0.1136792934
O   -1.7031943503   1.6389925045  -1.3255714901
N   -1.1176980659   2.6695596896   1.3096659220
N   -0.0519488666   2.4484521062   2.0828333624
N    0.0051025958   4.5278747971   1.2573062957
C   -1.7745715296   0.7971637166  -0.1995982908
C   -2.8615708969  -0.2790734844  -0.4026283033
C   -0.4948647552  -0.0398014221   0.0327009356
C   -2.4753539576  -1.3718677329   0.6107299306
C   -0.9822654676  -1.1731017993   0.9411434953
C   -4.3346475005   0.1408488145  -0.3055874575
C   -2.1035947136   1.6449030864   1.0455204925
C    0.1295542539  -0.5681852014  -1.2698397648
C   -5.2359601138  -1.0723453525  -0.5274468137
C   -4.7240202332   1.2416716043  -1.2887847245
C    1.4569570586  -1.2257597326  -1.0119156212
C   -1.0697608188   3.9122542417   0.8232091634
C    1.6245158431  -2.6037602548  -1.1028111732
C    2.5601150963  -0.4564174069  -0.6431648723
C    2.8470441436  -3.2047054654  -0.8316531575
C    3.7873625033  -1.0352869485  -0.3665045549
C    0.5904307218   3.5878260552   2.0226680501
C    3.9198202684  -2.4125259241  -0.4619226331
H   -2.7083100066  -0.6684391590  -1.4171403746
H    0.2661878308   0.5596640919   0.5405234031
H   -2.6732154016  -2.3658306878   0.2095609056
H   -3.0810015462  -1.2825661967   1.5167246912
H   -0.8508708510  -0.9039914606   1.9905029194
H   -0.4024496434  -2.0852286659   0.7940774235
H   -4.5290235986   0.5031153738   0.7113446335
H   -2.1918791815   1.0365042290   1.9445229221
H   -3.0562998244   2.1540811797   0.9056788262
H    0.2806464089   0.2514699184  -1.9761045045
H   -0.5424443068  -1.2766448092  -1.7606093214
H   -0.8623495836   2.1096962928  -1.3276511274
H   -5.0712953067  -1.5115139724  -1.5149738402
H   -6.2884619264  -0.7889689939  -0.4673954758
H   -5.0722471285  -1.8558316473   0.2132765083
H   -5.7938068727   1.4495774960  -1.2182283256
H   -4.5177938515   0.9429722044  -2.3193981383
H   -4.2029613664   2.1815766258  -1.1115728697
H   -1.8332629529   4.3221751132   0.1806980461
H    0.7891634128  -3.2297414599  -1.3925873881
H    2.4674816873   0.6210674465  -0.5702050308
H    2.9535486891  -4.2783403945  -0.9083322957
H    4.6285936400  -0.4177253798  -0.0819406793
H    1.5156290024   3.7466447028   2.5548627209
*