! 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  -5.4189026328  -0.5336477937   1.1788414480
O    2.8118347093   1.3934530626   0.9280034817
O    2.9693834418  -2.5946248096  -0.9785444129
N    2.5726942150  -0.4540279946  -0.3415853220
N    0.8064653006  -1.9606105122  -0.7341101006
N   -1.0444072413  -3.1138424288  -0.4364390645
C    1.7910387484   0.5544320320   0.4456487970
C    3.9945274427  -0.0446171889  -0.4324354793
C    3.8398322703   1.4182523196  -0.0308582250
C    0.8159631709   1.3496333574  -0.4315578192
C    1.0993846822  -0.0478802894   1.6578702372
C    4.8699158803  -0.7744394186   0.5854602721
C    4.5592965689  -0.1613960242  -1.8391818868
C    0.3797155277   2.6770398628   0.1867765543
C    2.2102435855  -1.6951817660  -0.6862920324
C   -0.9441232672   3.1777370384  -0.4020022539
C   -2.0980444467   2.2858280830  -0.0351791907
C   -0.1053877469  -1.4753555351  -1.6432234290
C    0.1902136199  -2.9662351467  -0.0557639709
C   -2.6889808900   1.4340076402  -0.9625930484
C   -2.5686826212   2.2521420094   1.2768406967
C   -1.2389431425  -2.1958952811  -1.4324822724
C   -3.7109378174   0.5665798535  -0.6015472747
C   -3.5872242234   1.3944073918   1.6581681081
C   -4.1488985330   0.5518194475   0.7105903443
H    4.7419053329   1.8248211445   0.4264886759
H    3.5814388994   2.0469751563  -0.8934786255
H   -0.0630834094   0.7280681852  -0.6017063705
H    1.2538901914   1.5384082046  -1.4157547252
H    1.7683207016  -0.7102864631   2.2076499564
H    0.2007409965  -0.5986834170   1.3900473638
H    0.7900345222   0.7479500714   2.3355338267
H    4.9150828316  -1.8437128266   0.3942463859
H    4.5110994966  -0.6253904670   1.6051985416
H    5.8893468273  -0.3875887265   0.5327114541
H    5.4954315076   0.3977673896  -1.8926993350
H    4.7780080126  -1.1899101498  -2.1185027914
H    3.8786372695   0.2620662715  -2.5790326240
H    0.2624963332   2.5880030799   1.2696575490
H    1.1478412444   3.4363963016   0.0280504861
H   -0.8623620332   3.2528969343  -1.4894627238
H   -1.1306507592   4.1900375962  -0.0347750887
H    0.1382646066  -0.7120728888  -2.3619664473
H    0.6938630772  -3.5287106953   0.7156086327
H   -2.3487502552   1.4379817106  -1.9913376985
H   -2.1342663208   2.9074278578   2.0230298386
H   -2.1795421270  -2.1072564201  -1.9525770465
H   -4.1547006507  -0.0883798057  -1.3390496927
H   -3.9368643807   1.3849479735   2.6819510599
*