! 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   -0.1408555418  -2.5797685772   1.5098620743
O    3.9155019219  -0.5220456432  -0.1396039246
O   -0.0272761775  -0.1344526150   0.2632295421
O    1.3943306546  -0.3998917738  -1.4536986979
O   -0.5154335139  -3.5103699626  -2.9415071837
O    4.4567980091   3.4577395776  -2.1822617702
O   -4.2220136954  -2.3608084353  -0.3953942182
O    1.9705313067   3.1558347406   1.7296822211
N   -0.9973499288   0.2399245087  -0.6454101480
N   -0.2826382349  -3.0853016968  -0.7089913077
N    4.2068214341   1.4386806693  -1.1451619516
N   -2.1672054526  -2.5155608736   0.5922308777
N    2.9389046171   1.2893794216   0.8403174246
C    1.8361869613  -1.4743510135   0.6289983418
C   -1.9022888564   0.9677074445  -0.1213914290
C   -1.9259338941   1.4555761307   1.2781392274
C   -3.0128817939   1.3346503193  -1.0244258942
C    1.2176858399  -2.4287253216   1.4433315045
C    3.2281715464  -1.3707361173   0.6850150163
C    1.9612138895  -3.2423477384   2.2807497012
C    3.9784154797  -2.1629428505   1.5331190230
C    3.3372998822  -3.1004317284   2.3262390841
C    1.0741332766  -0.6304372757  -0.3235985040
C   -1.9870801143   0.5828700808   2.3613856477
C   -2.8482216013   1.3047203499  -2.4114654678
C   -1.9159188475   2.8308611476   1.5019033855
C   -4.2585745919   1.6706548691  -0.4967303640
C   -2.0476752902   1.0863053778   3.6529612670
C   -3.9088479157   1.6066328915  -3.2468721185
C   -1.9635679129   3.3282313537   2.7950587784
C   -5.3220536865   1.9642957358  -1.3383525973
C   -2.0344367972   2.4565729708   3.8729925775
C   -5.1503324923   1.9347327030  -2.7137397827
C   -0.8875846395  -2.7405968288   0.4007915045
C    3.6640276814   0.7994538661  -0.1357412535
C   -1.0589603141  -3.1824725442  -1.7840575309
C    3.9584879527   2.7414701580  -1.1900889716
C   -2.9285127431  -2.6112361061  -0.4914008901
C    2.6980488651   2.5946528490   0.7820029509
C   -2.4252522426  -2.9528866756  -1.7397990918
C    3.1862185644   3.3971698845  -0.2386906626
C    0.8901371078  -3.7423730639  -3.0008682044
C    5.2220407817   2.7984003594  -3.1867532765
C   -4.7556483380  -1.9557984063   0.8595563620
C    1.5001397781   2.3425205280   2.8021220448
H    1.4584606861  -3.9786177086   2.8934231616
H    5.0537251103  -2.0497032218   1.5625633142
H    3.9180317134  -3.7303873535   2.9859904044
H   -2.0100429569  -0.4870952247   2.2020302021
H   -1.8850409769   1.0530095177  -2.8345598802
H   -1.8700098104   3.5160598621   0.6646178514
H   -4.4103067666   1.6961276264   0.5744770634
H   -2.1063035082   0.4022331494   4.4895668369
H   -3.7668025633   1.5890350181  -4.3195545589
H   -1.9485750986   4.3977422553   2.9592219001
H   -6.2851168071   2.2171743142  -0.9147861735
H   -2.0805776125   2.8445158979   4.8824313110
H   -5.9779300356   2.1702586202  -3.3702305241
H   -3.0514772185  -3.0138021027  -2.6177396356
H    2.9829253469   4.4568735417  -0.2896109795
H    1.1031444106  -3.9801143319  -4.0398928506
H    1.1875452122  -4.5828916467  -2.3734153350
H    1.4582345706  -2.8591006980  -2.7109149617
H    5.4997335285   3.5715644813  -3.8985597243
H    4.6408899591   2.0317058451  -3.6993538998
H    6.1260703144   2.3476422185  -2.7768978969
H   -4.6584653387  -2.7384269356   1.6126105984
H   -5.8098783511  -1.7598326937   0.6815820732
H   -4.2825770064  -1.0465648801   1.2312774344
H    2.3248006518   1.8808465797   3.3462061901
H    0.8225874451   1.5647042832   2.4517365598
H    0.9675462919   3.0158179045   3.4673708148
*