! 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  -5.7444742605   0.2344778355   1.0758082831
O    3.0987081428   1.6244309003   0.6734964151
O    0.1628745640  -1.2404614129   1.1215363473
N    2.0573698087  -0.3299969696   0.2644990469
N    1.1790031827  -2.3376721470  -0.5855424293
N    1.1745724696  -4.4250617157  -1.2802419375
C    1.9664501417   0.9053382869   1.0941831813
C    3.3837651344  -0.4197830031  -0.3998934657
C    4.1032458865   0.6908633972   0.3730332209
C    0.7310268729   1.7472295402   0.7871903709
C    2.0644068474   0.5993602035   2.5871138413
C    4.1056504077  -1.7426278167  -0.1841885488
C    3.3349161664  -0.0601820771  -1.8813307142
C    0.5021330265   2.0597421008  -0.6839302675
C    1.0953102217  -1.2547452655   0.3461878467
C   -0.7368645100   2.9305516945  -0.9114352712
C   -2.0047870673   2.2831736092  -0.4286262156
C    0.8965201169  -2.2986955228  -1.9302198943
C    1.3080355810  -3.6471805564  -0.2454725913
C   -2.5397341270   1.1842137348  -1.0983368738
C   -2.6553733796   2.7314492041   0.7165042486
C    0.9023347228  -3.5977450157  -2.3352154853
C   -3.6856460020   0.5500617193  -0.6458233028
C   -3.8041694458   2.1108140768   1.1872648380
C   -4.3096580882   1.0209118621   0.4994058241
H    4.5789016442   0.2970521879   1.2803565386
H    4.8739410224   1.1758867223  -0.2256162733
H    0.8426131982   2.6818388631   1.3465419299
H   -0.1434215800   1.2509827286   1.2076224090
H    2.1574514209   1.5359553909   3.1386949057
H    2.9321508225  -0.0183324190   2.8228133253
H    1.1805279431   0.0842809108   2.9541729483
H    4.0209865022  -2.0889884620   0.8466528750
H    5.1672875351  -1.5984670829  -0.3939209874
H    3.7612500361  -2.5316027738  -0.8502559805
H    2.8236994605  -0.8145319613  -2.4748934078
H    2.8485191419   0.9001258852  -2.0525826575
H    4.3530129623   0.0096272848  -2.2671268991
H    1.3676301494   2.5800249665  -1.0991910236
H    0.3913239276   1.1366143014  -1.2599257577
H   -0.8177650631   3.1448113129  -1.9801090739
H   -0.6019887753   3.8932791960  -0.4121504767
H    0.6820089864  -1.3846955789  -2.4573510570
H    1.5242114617  -3.9578550827   0.7653465616
H   -2.0584727921   0.8115193566  -1.9952722194
H   -2.2622784375   3.5827571259   1.2593356116
H    0.7214138018  -3.9772251253  -3.3288387768
H   -4.0859700989  -0.3002796735  -1.1815512057
H   -4.2939207050   2.4761147645   2.0800561916
*