! 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    3.9773789877   0.1349044001   1.3893809724
O    1.3433027709   0.3414341304   0.6684983614
N    2.2477859915  -1.6383019961  -0.1636231521
N    2.1451927153  -2.3825088652  -1.2690654803
N    2.3560169731  -3.6858656651   0.5360223323
C    3.8677626873   1.8478929355  -0.3882626624
C    3.6375783798   0.3810176969   0.0495326773
C    2.2443123410  -0.1870525504  -0.2539615402
C    3.0277558999   2.8640685217   0.3889096497
C    5.3505729241   2.1605256500  -0.1592205696
C    3.5693944600   1.9877955358  -1.8824321746
C    0.0037518209   0.2780423070   0.4376867244
C    2.3770028248  -2.4290526287   0.9079400007
C   -0.5843990119  -0.3504348165  -0.6528589742
C   -0.7974348154   0.9083456527   1.3851993172
C    2.2157248101  -3.6012151567  -0.8018214371
C   -2.7875171660   0.2912825598   0.1492364172
C   -1.9663638908  -0.3340191078  -0.7846379684
C   -2.1710959551   0.9117935717   1.2388590239
C   -4.2557105563   0.2929722414  -0.0030833699
C   -5.0913609172   0.1789807095   1.1097814724
C   -4.8448408809   0.4047381550  -1.2641698359
C   -6.4706974251   0.1759964077   0.9661391087
C   -6.2240605199   0.3985766701  -1.4082639501
C   -7.0436937362   0.2843322204  -0.2936613448
H    4.3279912152  -0.2258613207  -0.5468583757
H    1.9646355475   0.0340526837  -1.2868784162
H    3.3318848335   3.8752377680   0.1103415878
H    1.9612893559   2.7839253798   0.1807476633
H    3.1653962183   2.7898828879   1.4703500420
H    5.6238383778   2.1168991053   0.8956061679
H    5.5839881704   3.1659300414  -0.5151853777
H    5.9973070158   1.4645000865  -0.6994104713
H    3.9002931260   2.9638009026  -2.2420743252
H    2.5040721639   1.9170277678  -2.1108066185
H    4.0900544716   1.2316375627  -2.4753675655
H    3.4274032987   0.6769048629   1.9656193058
H    2.4690974005  -2.0630001567   1.9169050817
H   -0.0063602672  -0.8731567267  -1.4026190658
H   -0.3385169753   1.4051536766   2.2307975954
H    2.1643257945  -4.4627893749  -1.4491468996
H   -2.4030856972  -0.8496279227  -1.6307369541
H   -2.7692191119   1.4287769573   1.9786351145
H   -4.6631071602   0.0692663824   2.0985663514
H   -4.2217966126   0.5172937040  -2.1429914125
H   -7.0993545615   0.0802855655   1.8421813547
H   -6.6589511938   0.4916847779  -2.3951683846
H   -8.1201802069   0.2804276129  -0.4057547232
*