! 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   4.0116336017   3.4114522990   0.9350490485
O   -2.5857501523  -0.7850793366  -1.1987223984
N   -0.9476495681   1.1991358540   0.2383422715
N   -1.3594408131   1.6604723451  -0.9449280010
N   -0.2553952210   3.2556278273   0.1576110238
C   -1.4996637684  -1.1683097822  -0.3842282982
C   -1.8260717519  -2.5361008343   0.2689075940
C   -0.2765544343  -1.4823350433  -1.2813360809
C   -1.3043964962  -3.6029985478  -0.7219077632
C   -0.6978255167  -2.8223495681  -1.8920661165
C   -3.2721524933  -2.7289981183   0.7670251033
C   -1.2917176444  -0.1273916227   0.7198546012
C    1.0637922603  -1.6327168887  -0.5461947570
C   -4.2923368746  -3.1231993401  -0.2993272842
C   -3.2904938695  -3.7689512008   1.8858984282
C    1.7748733309  -0.3596955110  -0.1719890396
C   -0.2931322191   2.1627689273   0.8850980081
C    2.0018056485   0.6441626424  -1.1120419857
C    2.2689866249  -0.1706383937   1.1149726275
C    2.6855373566   1.8017931366  -0.7812466293
C    2.9625808265   0.9798452242   1.4653773409
C   -0.9178820359   2.8945855256  -0.9539232935
C    3.1616080558   1.9612096456   0.5106269127
H   -1.1983675185  -2.5874653815   1.1654994296
H   -0.1700805862  -0.7183144054  -2.0569592247
H   -2.0841830987  -4.2854766957  -1.0587680943
H   -0.5475955129  -4.2245022754  -0.2397132706
H    0.1361282523  -3.3447902365  -2.3646246027
H   -1.4483418244  -2.6579641752  -2.6666269725
H   -3.6040045961  -1.7797377504   1.2031669568
H   -0.5030283506  -0.4346717382   1.4052454610
H   -2.2110241636  -0.0498244983   1.3062101361
H    1.7299795637  -2.2004948488  -1.2036211378
H    0.9474404833  -2.2515893879   0.3474204698
H   -2.3798905451   0.0960117438  -1.5494708462
H   -4.1355176142  -4.1439147607  -0.6544548787
H   -5.2994726848  -3.0927188224   0.1221963299
H   -4.2782568620  -2.4639991847  -1.1638331541
H   -4.3021808816  -3.9256247190   2.2661370635
H   -2.6666179470  -3.4673567817   2.7298845773
H   -2.9232683862  -4.7370380948   1.5346623555
H    0.1331441076   2.0258026508   1.8661600545
H    1.6431906875   0.5298749294  -2.1275632337
H    2.1153530702  -0.9356142889   1.8673339670
H    2.8427021251   2.5710941394  -1.5252174862
H    3.3362075966   1.1046539435   2.4729847281
H   -1.0822237605   3.5533046963  -1.7923493210
*