! 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   6.2584388896   1.0100974507  -0.3270689558
O   -2.1705478909  -0.8390954856  -1.3903641546
N   -2.7377280319   1.4201874474   0.1805841702
N   -2.3346018929   2.4707330184   0.9013577499
N   -3.1786675626   3.1534647215  -1.0529629448
C   -1.7590409625  -0.9133043359  -0.0459354666
C   -1.9773535789  -2.3138658554   0.6480402411
C   -0.2335514149  -0.6614994600   0.0758342999
C   -0.5803319257  -2.7720343640   1.0842233539
C    0.1900325223  -1.4768555072   1.2872096322
C   -2.7710542820  -3.3498800013  -0.1565728795
C   -2.6530847330   0.0748335560   0.7139343400
C    0.2499974248   0.7879377151   0.0515487667
C   -2.7295225973  -4.7108780614   0.5360555503
C   -4.2277358033  -2.9412563549  -0.3606600149
C    1.7481889294   0.8674643011  -0.0402830702
C   -3.2450722061   1.8442735949  -0.9803036840
C    2.5318471056   1.0665000210   1.0925955873
C    2.3940251357   0.7140727560  -1.2649843635
C    3.9165271118   1.1102787285   1.0161572425
C    3.7762160131   0.7557166340  -1.3640604117
C   -2.6116768971   3.4846829397   0.1227741103
C    4.5282512444   0.9529967040  -0.2164819651
H   -2.5496847140  -2.1330484511   1.5683947334
H    0.2115546453  -1.1623787916  -0.7971558646
H   -0.1007687498  -3.3590923335   0.2935307528
H   -0.6090197384  -3.3990150007   1.9757565557
H   -0.1159286769  -0.9820782186   2.2157828875
H    1.2692584703  -1.6252073414   1.3412770226
H   -2.3021160303  -3.4706242675  -1.1405950563
H   -2.3120844585   0.1712507673   1.7433561492
H   -3.6650715948  -0.3336350354   0.7547609386
H   -0.0838235254   1.3142921164   0.9471939345
H   -0.1861624470   1.3063319822  -0.8062983225
H   -1.5945122640  -1.3904841960  -1.9301641631
H   -3.1395792323  -4.6538565777   1.5479785687
H   -3.3253428763  -5.4412868542  -0.0151330234
H   -1.7189077791  -5.1135115575   0.6106861758
H   -4.7400641012  -2.8311346651   0.5990997672
H   -4.7666347282  -3.7046648580  -0.9259754635
H   -4.3311445573  -2.0050240489  -0.9060374209
H   -3.6563386386   1.1845031958  -1.7253779529
H    2.0584424001   1.1942467335   2.0587304435
H    1.8103882649   0.5662792037  -2.1662465486
H    4.5060056899   1.2688609908   1.9091975402
H    4.2573814395   0.6413478278  -2.3261628722
H   -2.4004281853   4.5014989592   0.4160080442
*