! 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   5.0510445852   3.9659067857   1.6422634548
O   -1.7076546074  -0.5205908637  -1.8073048564
N   -1.6979806242  -3.2407729666  -0.7855106120
N   -2.3151811166  -4.0497098397   0.0795188984
N   -2.9008497766  -4.5655770429  -2.0159921070
C   -1.3734118170  -0.7767166324  -0.4597702564
C   -2.6414829214  -0.4528820551   0.3764597479
C   -0.3269215889   0.2402377233   0.0697700782
C   -2.6135532870   1.0827192414   0.3623554035
C   -1.1408056772   1.4700990091   0.5247488047
C   -0.8073483618  -2.1957918391  -0.3315382457
C    0.7865777742   0.5762831834  -0.9283354412
C   -2.4984426308  -0.9534162438   1.8166638761
C   -3.9532304802  -0.9801944392  -0.1975436302
C    1.8600844787   1.4246328843  -0.3057890017
C   -2.0571434976  -3.5600797028  -2.0308403994
C    1.9186309317   2.7965813023  -0.5306056195
C    2.8138314521   0.8568706796   0.5366902882
C    2.8919902073   3.5865284177   0.0647691816
C    3.7960184996   1.6271715457   1.1386826625
C   -3.0259523375  -4.8248527979  -0.7006085997
C    3.8253086286   2.9922894324   0.8972072362
H    0.1535256589  -0.2111480722   0.9436550709
H   -3.2521329088   1.5055249982   1.1408018476
H   -2.9983008262   1.4486673121  -0.5923616158
H   -0.8985891249   2.3583633194  -0.0616260255
H   -0.9066254014   1.7182173111   1.5611682067
H   -0.5476518033  -2.4264111337   0.6989558560
H    0.1177768845  -2.2691901273  -0.9095326463
H    0.3711986210   1.1062428626  -1.7890818400
H    1.2452227198  -0.3423625731  -1.3094667406
H   -3.3227414669  -0.5696007384   2.4212648264
H   -2.5372889070  -2.0418732256   1.8794320310
H   -1.5747030114  -0.6275097458   2.2981208049
H   -4.1094036600  -0.6741918379  -1.2310776400
H   -4.0285697142  -2.0665182822  -0.1481854082
H   -4.7874990462  -0.5840130680   0.3865196074
H   -0.9112771805  -0.5554979692  -2.3483771163
H   -1.6821659503  -3.0560337829  -2.9063611808
H    1.1971756439   3.2659677028  -1.1883020300
H    2.7995228339  -0.2101675787   0.7265110603
H    2.9194743696   4.6511912803  -0.1249385981
H    4.5308152856   1.1659587757   1.7849005021
H   -3.6519811800  -5.6102515858  -0.3059971228
*