! 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  -5.2522051587  -0.6991039068  -0.4554974147
O    3.1705623970   1.3215362759   0.9342135116
O    2.5126976357  -2.4223485943  -1.3834590785
N    2.4889766315  -0.4230355509  -0.3175739994
N    0.6890155294  -1.9304241906  -0.1177385684
N   -0.8319893585  -3.0824387699   0.9779644757
C    2.0283081041   0.5220608144   0.7483372252
C    3.7754566032   0.0337979411  -0.8947495650
C    3.8215792168   1.4423602682  -0.3058129455
C    0.8496215953   1.3590997787   0.2479269642
C    1.7455376301  -0.1479754349   2.0835658083
C    4.9458380991  -0.7966094359  -0.3730395161
C    3.7672325365   0.0985077571  -2.4147018603
C    0.4011103836   2.4591483353   1.2002639984
C    1.9807776508  -1.6108812189  -0.6566132664
C   -0.8143593542   3.2183627718   0.6537283810
C   -1.9720335706   2.3017584900   0.3690401013
C   -0.5302695663  -1.5404951027  -0.6199349255
C    0.4444359217  -2.8802565233   0.8227812117
C   -2.3292887735   1.9717831387  -0.9347194753
C   -2.6697851974   1.6964269009   1.4123567474
C   -1.4511155571  -2.2575625050   0.0795375405
C   -3.3409327634   1.0590877235  -1.2002840174
C   -3.6811307008   0.7809217750   1.1696689995
C   -4.0054298063   0.4669563325  -0.1406667101
H    4.8407311763   1.7908101407  -0.1382642891
H    3.3199406894   2.1667308106  -0.9601563083
H    0.0080686385   0.6895339637   0.0799179664
H    1.0920057909   1.7924635646  -0.7277145458
H    1.8206241946   0.5933736373   2.8790067384
H    2.4739963684  -0.9301308234   2.2984215993
H    0.7448859794  -0.5705912919   2.1368726100
H    4.9981856455  -0.7722902367   0.7165265449
H    5.8828972289  -0.3928068068  -0.7598376490
H    4.8810992713  -1.8358451279  -0.6893705806
H    3.8553444497  -0.8812980523  -2.8782220737
H    2.8612085496   0.5784099004  -2.7876437566
H    4.6175735280   0.6965346113  -2.7482891760
H    0.1389684985   2.0345026991   2.1729453038
H    1.2101019855   3.1707916479   1.3794533960
H   -0.5338036652   3.7505991712  -0.2585531691
H   -1.1086187759   3.9794638722   1.3805838215
H   -0.6287701045  -0.8317723730  -1.4246144637
H    1.2402806039  -3.3652749375   1.3669631949
H   -1.8055688694   2.4264570669  -1.7672463912
H   -2.4199035244   1.9344541059   2.4398130376
H   -2.5245445690  -2.2259719309  -0.0214556591
H   -3.5991130355   0.8140373297  -2.2219403440
H   -4.2068248647   0.3179843297   1.9940255102
*