! 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   -0.0661461351  -1.0332959741   0.3655104077
O   -3.7774219039   0.4713693118  -0.0046824220
O   -1.7225633384  -0.9457503129   1.8671555746
O    0.2472549507   1.2723704902  -2.2078164609
N   -0.5859720146   1.6412595898  -0.1197545921
N    1.7222946716   1.4204153760  -0.4994743635
N    3.8390328484   0.8376843310  -0.3387604166
C   -0.5415963187   1.0842836439   1.2356326917
C   -1.3934329500   1.8583155305   2.2311848367
C   -1.9160525632   1.8734762256  -0.6834363227
C   -0.8807023040  -0.4079027331   1.1974891901
C    0.4083884784   1.4205963360  -1.0180476094
C   -0.9997421449   3.3239928074   2.3225269003
C   -2.7339622943   0.6392940059  -0.8504678161
C   -0.2126257400  -2.4476701621   0.1745910626
C    1.0121197831  -2.9500181819  -0.5551536556
C   -2.6519520132  -0.4260040239  -1.6867770968
C    2.2947772104  -2.8718252197   0.2751322646
C    2.2722073141   2.2171035021   0.4819818010
C    2.7234802461   0.6198629781  -0.9645499741
C   -3.7113781979  -1.3075994481  -1.3208610872
C   -4.3560068952  -0.7087715233  -0.2926845343
C    3.5736425869   1.8398073127   0.5597680757
C    3.4885040006  -3.3319155217  -0.4984244261
C    4.2224725989  -4.3996253863  -0.2094449445
H    0.4869505154   1.1318659458   1.5981737449
H   -2.4573599932   1.7593765844   2.0120798016
H   -1.2485921442   1.3902066067   3.2059598973
H   -1.7946781783   2.3804428923  -1.6379504532
H   -2.4445773747   2.5744664745  -0.0380752173
H   -1.1154870065   3.8526354221   1.3752103102
H   -1.6206449657   3.8379914831   3.0560692725
H    0.0378992238   3.4395779961   2.6406457722
H   -1.1177664914  -2.6328557184  -0.4084362741
H   -0.3228048804  -2.9471772779   1.1397540327
H    1.1277753695  -2.4066595180  -1.4979788740
H    0.8208287871  -3.9910821918  -0.8267376480
H   -1.9205101612  -0.5680793264  -2.4657462395
H    2.1797108011  -3.4743808710   1.1803146172
H    2.4611360713  -1.8406168506   0.6016290867
H    1.7181998885   2.9901488189   0.9863806325
H    2.5615424971  -0.1045158993  -1.7472441437
H   -3.9590758847  -2.2571565698  -1.7670908434
H   -5.2117529542  -0.9879155684   0.3011418100
H    4.3364664802   2.2402901630   1.2087835702
H    3.7509507339  -2.7372453984  -1.3703381009
H    5.0720897332  -4.6835999307  -0.8178875958
H    4.0057942899  -5.0309932072   0.6452896430
*