! 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    0.7715788472  -1.5336497220   0.5479967042
O   -2.4744427690   0.2674010599  -1.4376965133
O    0.4349075822  -0.4326312958  -1.3644871186
O   -0.7860600558   2.8215295972  -1.9102552327
N   -0.2567762740   1.8212638367   0.0682988094
N    1.4063764118   2.6782054002  -1.3449222161
N    3.2869876729   2.7974982170  -2.4784306906
C    0.6519362944   0.8401013739   0.6553415921
C    0.4774605919   0.6878763771   2.1635677564
C   -1.6770547336   1.6643259171   0.3901822891
C    0.5776967423  -0.4480936502  -0.1674887951
C    0.0283043378   2.4357616438  -1.1062015703
C    0.6434973892   2.0068481472   2.9020118234
C   -2.2566336052   0.3922392131  -0.1117266260
C    0.7529055424  -2.8024226139  -0.1269410886
C    0.8287973546  -3.8890680692   0.9197830306
C   -2.5651667697  -0.7718662772   0.5141307634
C   -0.3615173291  -3.9003581123   1.8799130291
C    2.3293853974   3.2577023796  -0.5033572659
C    2.0402827564   2.4341622113  -2.5236948744
C   -2.9939211217  -1.6747171763  -0.5041409378
C   -2.9083973079  -0.9860987846  -1.6654820640
C    3.4772480881   3.3232017797  -1.2275022168
C   -0.2536236989  -4.9996558057   2.8868534376
C   -1.1192458873  -5.9962427749   3.0276627599
H    1.6779902261   1.1863839121   0.5083276862
H   -0.4789531914   0.2267850984   2.4166474163
H    1.2424740230  -0.0066272261   2.5106949654
H   -2.2162592390   2.5294020732   0.0075790182
H   -1.7918556358   1.6899311909   1.4725336333
H   -0.1003090329   2.7504437482   2.6128703043
H    0.5464957815   1.8527246953   3.9767375300
H    1.6295620148   2.4396057840   2.7242439381
H    1.6029687073  -2.8623624086  -0.8102310957
H   -0.1636250002  -2.8906341084  -0.7149762825
H    1.7661513083  -3.8034912183   1.4770338546
H    0.8752441406  -4.8408395961   0.3843391954
H   -2.4953172876  -0.9668375973   1.5725171677
H   -1.2924877599  -3.9993370880   1.3142327040
H   -0.4108616356  -2.9425558484   2.4063987612
H    2.0820314673   3.5995528074   0.4877152997
H    1.5387114529   1.9699995940  -3.3583480426
H   -3.3198890600  -2.6952212107  -0.3850456976
H   -3.1271310186  -1.2439370819  -2.6895741337
H    4.4280775195   3.7272226837  -0.9172134876
H    0.6152001947  -4.9622594068   3.5398075663
H   -0.9808634421  -6.7643095808   3.7783651171
H   -2.0019675804  -6.0812718335   2.4033727889
*