! 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  -6.6215757044   4.4012307580   1.0502875735
O    1.7861764495   0.8073658864   0.9583175634
O    1.0083968581  -3.0988675715  -0.1346316309
N    2.2619380897  -1.2238872722   0.1050384683
N    3.2226877159  -3.2425365235  -0.6171883996
N    4.9694081652  -4.5739404023  -0.4773258812
C    1.1470883674  -0.4140438592   0.6796820468
C    3.4473905048  -0.3685905040  -0.1558420117
C    2.7730445945   0.9992987645  -0.0229847569
C    0.0278533382  -0.2111620520  -0.3512892972
C    0.6476458154  -0.9782988714   1.9984890926
C    4.5172592743  -0.5164302398   0.9221814446
C    4.0426956471  -0.5165967476  -1.5484481573
C   -1.0837693787   0.7154221682   0.1272112596
C    2.0672208365  -2.5100803247  -0.1951665169
C   -2.1037171694   0.9775757012  -0.9824280228
C   -3.2429406940   1.8324947467  -0.5067896866
C    3.3812349888  -3.8060108577  -1.8592659589
C    4.1939032165  -3.7621935656   0.1807712637
C   -4.3794634358   1.2573286473   0.0561281892
C   -3.1736598614   3.2217969223  -0.5703429060
C    4.4778467714  -4.6039721772  -1.7540944660
C   -5.4208149237   2.0361347192   0.5380568660
C   -4.2038859722   4.0191316742  -0.0938900706
C   -5.3229333929   3.4160306207   0.4576293373
H    3.4643622151   1.7721076666   0.3124341270
H    2.3423581171   1.3229085668  -0.9792417802
H   -0.4016368150  -1.1789160130  -0.6102960713
H    0.4590057412   0.1869618951  -1.2753290806
H    1.4813820604  -1.2663843392   2.6396441391
H    0.0079401253  -1.8450941284   1.8526212384
H    0.0672534309  -0.2235468578   2.5291067724
H    5.2804973247   0.2513557109   0.7867168007
H    5.0262282758  -1.4765544877   0.8712386847
H    4.1021509688  -0.4017382024   1.9240084239
H    4.6616877978   0.3582279448  -1.7571540071
H    4.6867783734  -1.3879407359  -1.6495525759
H    3.2704832724  -0.5613958210  -2.3175942193
H   -1.6014467760   0.2739166533   0.9829840643
H   -0.6708949672   1.6682589005   0.4683791755
H   -2.4888624023   0.0234135023  -1.3520988982
H   -1.6039811278   1.4604523906  -1.8264762324
H    2.7315344625  -3.5728137109  -2.6862494655
H    4.2605109500  -3.5332532841   1.2329575136
H   -4.4615377632   0.1785451671   0.1183456459
H   -2.3020736992   3.6979052113  -1.0040588953
H    4.9393567855  -5.1962087662  -2.5287132086
H   -6.2973246874   1.5692758600   0.9671115657
H   -4.1327918105   5.0968187644  -0.1565720379
*