! 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  -5.4937471353   1.5130219416  -1.8422723569
O    1.5347705358   1.4626418401  -0.2299770084
O    2.1512927709  -1.7278857168   2.3304569998
N    1.8345351490  -0.7063879232   0.3268246661
N    2.0702209201  -3.0362046487   0.4797711390
N    2.8353723558  -5.0343697097  -0.0298373565
C    1.6132533087   0.6518037984   0.9162967281
C    2.0042937455  -0.6097004078  -1.1461095182
C    2.3322212597   0.8798492589  -1.2277655919
C    0.2737001963   0.6954430785   1.6515589265
C    2.7898045813   1.1033637963   1.7796845441
C    3.1605997758  -1.4164544495  -1.7187325535
C    0.7081215014  -0.9000264352  -1.8969119238
C   -0.1347348835   2.0380757398   2.2557392700
C    2.0259910482  -1.7616713890   1.1242289589
C   -0.6005498937   3.1305130002   1.2855778867
C   -1.8151235716   2.7390533924   0.4902208054
C    1.0222347231  -3.7174126245  -0.0899066105
C    3.1283517711  -3.8878921704   0.5115050494
C   -1.7177066108   2.3099712343  -0.8309636947
C   -3.0814823342   2.7764475368   1.0717763565
C    1.5204758169  -4.9458341120  -0.3980378848
C   -2.8398016805   1.9317889369  -1.5549774505
C   -4.2151502737   2.4018636149   0.3669132959
C   -4.0829278314   1.9797751721  -0.9468488498
H    3.4014359453   1.0570952493  -1.0531197196
H    2.0705305034   1.3133609030  -2.1926393734
H    0.3224662495  -0.0255084254   2.4681578854
H   -0.5040109063   0.3369855541   0.9715089765
H    3.7465083770   0.8965656620   1.2977608004
H    2.7973436482   0.6236472299   2.7543373750
H    2.7288381069   2.1802966356   1.9375994023
H    2.9193025228  -2.4666166406  -1.8710912513
H    4.0570321625  -1.3438836871  -1.1018409351
H    3.4089540709  -1.0085291521  -2.7005103191
H   -0.1258440679  -0.3103538165  -1.5148014722
H    0.8334572252  -0.6572674531  -2.9532468729
H    0.4319079404  -1.9509674770  -1.8436338699
H   -0.9512294744   1.8372795706   2.9548133236
H    0.6760059869   2.4384794229   2.8692352574
H    0.2067334529   3.4201754383   0.6140107906
H   -0.8374892883   4.0170063749   1.8795404232
H    0.0343329562  -3.2990268004  -0.1759551780
H    4.0858940495  -3.5977511485   0.9159611531
H   -0.7486503486   2.2705835644  -1.3107824311
H   -3.1942415510   3.1131149506   2.0959101610
H    0.9986675326  -5.7715539193  -0.8559711276
H   -2.7404303884   1.6061318347  -2.5818863267
H   -5.1886796897   2.4453729105   0.8367942279
*