! 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   -0.2849402858  -1.1958630719   0.0866497778
O   -2.3600407956  -0.0413481120  -1.9356663176
O   -1.1108128361  -1.0240145395   2.1561972881
O   -0.1069747699   3.1046835475  -1.7414094469
N   -0.5819338372   1.5655971962  -0.1345735367
N    1.6255902873   1.9485266709  -0.8584271490
N    3.7890375448   2.3508831134  -0.8611403336
C   -0.1641398368   0.9289720570   1.1110192360
C   -0.5964999420   1.7129544350   2.3499203497
C   -2.0218135640   1.7398174727  -0.3292676077
C   -0.6026783768  -0.5331497284   1.1824385792
C    0.2434576878   2.2569708894  -0.9513240268
C   -0.1123079959   3.1535713128   2.3226705451
C   -2.6923226637   0.4813942227  -0.7358496139
C   -0.5525616348  -2.6089215657   0.0341267781
C    0.4775826763  -3.4334573997   0.7807395735
C   -3.6180353195  -0.3014786051  -0.1312192101
C    1.8989693540  -3.2493880985   0.2709629644
C    2.2490474367   0.7211574135  -0.9177592866
C    2.6092633271   2.8919773752  -0.8461323342
C   -3.8697014702  -1.3859465584  -1.0252298033
C   -3.0729743582  -1.1747345714  -2.0973712489
C    3.5786041685   0.9983432502  -0.9194605437
C    2.9333704396  -4.0949971060   0.9455801262
C    2.7399375080  -4.9425577616   1.9499604337
H    0.9275671710   0.8979944916   1.1307242320
H   -1.6793128159   1.6786697570   2.4873996067
H   -0.1705293395   1.2080555403   3.2176109730
H   -2.1803811021   2.5185770957  -1.0729504870
H   -2.4838878084   2.0991992568   0.5897924266
H   -0.5690436123   3.7370977679   1.5216008350
H   -0.3597972416   3.6516862985   3.2599123126
H    0.9718709667   3.2104071183   2.2033463163
H   -0.5384212686  -2.8473556170  -1.0287975672
H   -1.5567827187  -2.8097636964   0.4091194989
H    0.1751578684  -4.4772661389   0.6565937990
H    0.4244762919  -3.2259072671   1.8514552971
H   -4.0645775846  -0.1310141576   0.8352811092
H    2.2097235342  -2.2036377347   0.3736989275
H    1.9361081500  -3.4533989417  -0.8056179417
H    1.7049427469  -0.2032509780  -0.9969628841
H    2.3893047196   3.9470806394  -0.8008493020
H   -4.5473558589  -2.2117668416  -0.8822096736
H   -2.9161233917  -1.7178750207  -3.0155454640
H    4.3954613188   0.2955991926  -0.9660057231
H    3.9408184313  -3.9787023238   0.5558861810
H    3.5662365681  -5.5031801790   2.3686922475
H    1.7699988153  -5.1173135835   2.3995767177
*