! 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   -0.5947383318  -2.6157955703  -0.8760949299
O    2.5396234130   2.6241879817   0.0295888974
O    0.4990934905   3.4046567055   0.5095956549
N   -0.8308392511  -0.4018529077  -0.4237535861
N    1.2391517488  -1.2865784144  -1.0244783716
N   -1.4719123560   1.5910799320   0.2242861546
N    0.8609385592   1.2267215191  -0.1897829073
C    3.3376144431  -2.2858840699  -0.2313084486
C    2.2224190994  -2.3221466512  -1.2682217672
C   -2.2237286908  -0.4518773905  -0.2523491092
C    2.8649552198  -2.5484520886   1.1923010055
C   -2.6122976930   0.8221000420   0.1571889809
C   -0.3924018108   0.8741808326  -0.1228278350
C   -0.0448768980  -1.5347765955  -0.7916553068
C   -3.1729906788  -1.4494217073  -0.4185759735
C   -3.9272326215   1.1548424536   0.4186650782
C    4.0002129544  -2.4940137365   2.2032877625
C   -4.4983428809  -1.1205878413  -0.1576885125
C   -4.8741807290   0.1546852078   0.2547257527
C    1.2220031750   2.4911944931   0.1471726086
C    3.0941354300   3.8942614621   0.3501996652
H    3.8473073955  -1.3173855418  -0.2803419700
H    4.0827528922  -3.0333825743  -0.5184429758
H    1.7279982900  -3.2922289662  -1.2621406186
H    2.6425751630  -2.1849209844  -2.2672724696
H    2.1041341427  -1.8139418969   1.4708784393
H    2.3766366292  -3.5266905006   1.2377307340
H    1.5665347864  -0.3339244498  -0.8663180282
H   -2.9147816021  -2.4456061476  -0.7352712634
H   -4.2007375673   2.1523560498   0.7350654317
H    4.7722273253  -3.2333159649   1.9806287301
H    4.4781308847  -1.5121916961   2.2091942943
H    3.6418133299  -2.6887759924   3.2150978367
H   -5.2551170416  -1.8837031445  -0.2807092934
H   -5.9160544304   0.3704858021   0.4495439471
H    2.8997482970   4.1733869709   1.3865801743
H    4.1672721612   3.7958972984   0.2071075906
H    2.7203984346   4.6795728729  -0.3081700842
H   -1.4076075621   2.5634390113   0.4924577939
*