! 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   -0.6516111265  -2.6721129483   0.6675970483
O    2.5365183534   2.5973534896   0.2694592816
O    0.5272473952   3.4169588624  -0.2731190813
N   -0.8604882837  -0.4319887072   0.3497838755
N    1.1717049865  -1.3631632736   1.0061357761
N   -1.4607703181   1.6012630061  -0.2054452240
N    0.8457383941   1.1978127346   0.3076389619
C    3.3260889935  -2.2947103817   0.2870032690
C    2.1391618771  -2.4172942532   1.2335006884
C   -2.2423932523  -0.4627921591   0.1023034865
C    2.9585950208  -2.4298413762  -1.1846724195
C   -2.6051571475   0.8364446598  -0.2472563849
C   -0.4032638537   0.8575167514   0.1526089767
C   -0.0973609537  -1.5902005000   0.6857948073
C   -3.2019032610  -1.4629093968   0.1562312121
C   -3.9033744324   1.1925699561  -0.5569559961
C    4.1642392403  -2.2934818274  -2.1020738312
C   -4.5106305783  -1.1105890189  -0.1533797177
C   -4.8604495898   0.1899173195  -0.5054930091
C    1.2272836543   2.4788704044   0.0709344927
C    3.1101709405   3.8822848671   0.0610790618
H    4.0505361119  -3.0671432146   0.5606828669
H    3.8285139795  -1.3361726864   0.4569004093
H    2.4853325331  -2.3665730575   2.2685012228
H    1.6507049380  -3.3825320734   1.1089293148
H    2.4769310316  -3.3982033850  -1.3509980641
H    2.2187224255  -1.6703861858  -1.4525433963
H    1.5083049828  -0.4038298316   0.9257175789
H   -2.9635406257  -2.4780276070   0.4246661566
H   -4.1565225556   2.2090652908  -0.8263724199
H    4.6407949721  -1.3174974115  -1.9884767327
H    4.9186430228  -3.0536053763  -1.8893283551
H    3.8804229399  -2.3978887673  -3.1502962410
H   -5.2749142507  -1.8753046520  -0.1184925930
H   -5.8898378080   0.4237407542  -0.7414893306
H    2.9759072250   4.2263011304  -0.9652617316
H    2.7003809573   4.6266378094   0.7450744397
H    4.1732010263   3.7696782518   0.2586644498
H   -1.3785310935   2.5873577624  -0.4107009968
*