! 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    0.5712982196  -1.4726846357   0.8399098204
O   -2.3013153622  -0.0735943871  -1.6351967434
O    0.5541339283  -0.7518182943  -1.2704497697
O   -0.5295305966   3.8708559573  -1.0772152557
N   -0.2480433879   1.7669762005  -0.2671450688
N    1.5347903029   2.9630945160  -1.2404423475
N    3.4672651097   3.9238042173  -1.6787195795
C    0.6162749151   0.8758631274   0.5003351458
C    0.3740627126   0.9781496658   2.0082339926
C   -1.6902310402   1.6393900178  -0.0327728018
C    0.5521798566  -0.5363624949  -0.0842219153
C    0.1734958181   2.9089557800  -0.8553216430
C    0.4862554959   2.4070001836   2.5158992682
C   -2.1920927260   0.2783614052  -0.3349781582
C    0.4991192164  -2.8450589027   0.4217342030
C    0.0771132749  -3.6691122985   1.6175827811
C   -2.5751103536  -0.7560610407   0.4534766795
C   -0.0117734937  -5.1423741347   1.2486004761
C    2.3089715052   2.0112944436  -1.8718289449
C    2.2869742973   4.1001341975  -1.1707085551
C   -2.9303655992  -1.8221856392  -0.4258554746
C   -2.7359197343  -1.3470560112  -1.6778519051
C    3.4894370436   2.6288044493  -2.1300645402
C   -0.5032561483  -6.0466166313   2.3345032229
C   -0.8735013337  -5.6908947955   3.5592527303
H    1.6518610026   1.1869826430   0.3412612362
H   -0.5881983302   0.5484410221   2.2923064016
H    1.1329777162   0.3704409917   2.5020397363
H   -2.2030964514   2.3728435272  -0.6518995972
H   -1.9343691322   1.8839283426   1.0029673954
H    0.4365690633   2.4219719821   3.6048628639
H    1.4369755692   2.8621957913   2.2303151717
H   -0.3140465611   3.0539096840   2.1532226892
H    1.4778558975  -3.1546101120   0.0458086518
H   -0.2237406085  -2.9472357487  -0.3900011794
H   -0.8956366182  -3.3146793761   1.9704319771
H    0.7877796734  -3.5317159513   2.4369223680
H   -2.5974002304  -0.7629694352   1.5316664674
H    0.9683773338  -5.5034189720   0.9175116356
H   -0.6660197801  -5.2707379475   0.3783361947
H    1.9467068578   1.0258943372  -2.1083898506
H    1.9146343652   5.0071729244  -0.7210316219
H   -3.2792699706  -2.8065092874  -0.1588457125
H   -2.8712497576  -1.7795134633  -2.6563984238
H    4.3524963236   2.2114859442  -2.6245873843
H   -0.5551988049  -7.0971592432   2.0630769397
H   -1.2204007102  -6.4293260398   4.2711118790
H   -0.8523510315  -4.6652560847   3.9075442345
*