! 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
O    0.0835910275  -1.0351536956   0.1707902675
O   -3.6914042300   0.4529307793   0.0497408027
O   -1.5097001469  -0.9368358913   1.7360828487
O    0.1653768579   1.3298674354  -2.4408369102
N   -0.5102729058   1.6477968600  -0.2890585064
N    1.7649695093   1.5186780001  -0.8515017276
N    3.9147684272   1.0458836603  -0.8819779736
C   -0.3425049768   1.0888184200   1.0559145763
C   -1.1036928158   1.8714412663   2.1190293194
C   -1.8853116785   1.8703265404  -0.7354394195
C   -0.6884276100  -0.4036425306   1.0376651122
C    0.4158530308   1.4708461250  -1.2656386451
C   -0.5818950400   1.6040607098   3.5230521672
C   -2.7002776518   0.6286830255  -0.8545475272
C   -0.1185295242  -2.4424093574  -0.0260375338
C    0.9415956633  -2.9389716740  -0.9809785093
C   -2.6600659643  -0.4342443415  -1.6969395945
C    2.3737606352  -2.8262719767  -0.4510487602
C    2.3521250613   2.3097408574   0.1139822059
C    2.7649894022   0.7904547112  -1.4259189560
C   -3.6910093932  -1.3231478923  -1.2721839855
C   -4.2782526282  -0.7303249713  -0.2068587219
C    3.6726427517   1.9996333839   0.0737692581
C    2.5918197865  -3.6107611797   0.8024889164
C    2.9142694630  -3.0866466696   1.9789554886
H    0.7163685837   1.1334307349   1.3162119241
H   -0.9881542848   2.9349726566   1.8973651542
H   -2.1721776129   1.6555004338   2.0785290825
H   -1.8506609103   2.3937413949  -1.6882646864
H   -2.3631782819   2.5539804995  -0.0344270099
H    0.4748884670   1.8626026779   3.6125659038
H   -1.1278247842   2.2090789636   4.2470297602
H   -0.6979605574   0.5616815908   3.8174736771
H   -1.1163533347  -2.6064174843  -0.4389878071
H   -0.0607195888  -2.9613266653   0.9333600476
H    0.8594154397  -2.4070190428  -1.9327215931
H    0.7101478414  -3.9857021465  -1.1963641426
H   -1.9749857313  -0.5699247371  -2.5180983834
H    2.6377622017  -1.7797913743  -0.2840727252
H    3.0494890537  -3.1948622203  -1.2286770361
H    1.8045959811   3.0363329861   0.6902245189
H    2.5782270751   0.0863065242  -2.2214906867
H   -3.9587035671  -2.2731622776  -1.7057017334
H   -5.0966133823  -1.0160370089   0.4346232981
H    4.4645996033   2.4169032352   0.6755338087
H    2.4586900164  -4.6871806192   0.7229389642
H    3.0572547656  -3.7048666002   2.8564817370
H    3.0517730364  -2.0190015444   2.1105646177
*