! 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
F    4.8519857255   1.7387609141  -0.6623478477
F   -2.3063534475  -1.8537995140  -1.8457346634
F   -2.6360195259   0.1343808344  -2.6743423359
O   -0.7608176085   0.6874635520   1.6974771770
N   -0.5264917230   0.5072356507  -0.5431604014
N   -4.7867685127   0.0584140116   1.0925449533
N   -4.7722850337  -0.4056585685  -0.1481519072
C    3.9534836454  -0.6233318906   0.9652269548
C    2.9911828451  -1.8178814710   1.0924575375
C    1.5623651724  -1.2774827290   0.9327426261
C    3.1381123247   0.3024944130   0.0869770654
C    1.7819237416  -0.0288021005   0.1104196645
C    4.1776301821   0.0465099756   2.3246987750
C    5.2898213417  -1.0642769443   0.3756008838
C    0.6375083393  -2.3254083429   0.3257851177
C    0.8596607740   0.7638535070  -0.5690287679
C    3.5519034959   1.3939679394  -0.6479164900
C    1.3152084635   1.8393351614  -1.3278513759
C    2.6620517469   2.1541554086  -1.3828370405
C   -1.2546951987   0.4892606760   0.5979463305
C   -2.6948902743   0.2052810601   0.4705019551
C   -3.5201245425  -0.3287544541  -0.5477233290
C   -3.5739369393   0.4281708106   1.5111563190
C   -3.2132298643  -0.8422288102  -1.9041276911
C   -6.0209690891   0.1163969939   1.8446243619
H    3.1284757546  -2.3604958080   2.0297479149
H    3.1931508097  -2.5240343901   0.2804617291
H    1.1640533863  -0.9841161983   1.9098048400
H    4.7629182593   0.9624651314   2.2258900658
H    3.2354321150   0.3080998349   2.8104888978
H    4.7215653883  -0.6216597019   2.9961905264
H    5.1787610594  -1.4238916685  -0.6487950732
H    6.0332635567  -0.2679942606   0.3765627561
H    5.6990564736  -1.8854635288   0.9681611699
H    0.9315627719  -2.5652160545  -0.6972513307
H   -0.4086486290  -2.0295418994   0.3084942131
H    0.6952000209  -3.2464396141   0.9083995479
H    0.6058744291   2.4486930882  -1.8738730506
H    3.0100685737   2.9941804950  -1.9696019344
H   -1.0124691031   0.5787819954  -1.4228373018
H   -3.4058569290   0.8274433878   2.4983907262
H   -4.1083500805  -1.1932361695  -2.4164393102
H   -5.9567755881  -0.5159819483   2.7275078410
H   -6.2303995813   1.1394607897   2.1486539660
H   -6.8266354087  -0.2383032413   1.2099711058
*