! 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    0.4182618011   2.0994545915   0.5918366462
N   -1.3706198493   0.8924353742  -0.0687764719
N   -1.3405964401  -1.4218699630  -0.2946226707
N   -3.2411530183  -0.2605049051  -0.8132009193
C    2.0605661073  -0.2566805435   0.9170579578
C    3.0440874223  -0.0279961988  -0.2322769956
C    0.6276939464  -0.2655213434   0.4745696289
C    4.4973988908  -0.0442322038   0.2224882749
C   -0.0569231800  -1.4058265388   0.1284128594
C   -0.0481531198   0.9892065715   0.3560773100
C   -1.9713942698  -0.2773633436  -0.3832234396
C    5.4783627840   0.1481315277  -0.9239973794
C    0.5943758430  -2.7526041897   0.2122623274
C   -4.1503265964   0.8651464150  -0.7554782601
C   -4.7147169440   1.1284086547   0.6328552733
H    2.2045365285   0.5247932421   1.6679251126
H    2.3059526792  -1.1968217216   1.4162982013
H    2.8941825117  -0.7964336258  -0.9983873765
H    2.8200144639   0.9294763447  -0.7124080891
H    4.6518540405   0.7379918678   0.9722731740
H    4.7082562474  -0.9928306189   0.7264060067
H   -1.8637741374   1.7701187086  -0.1730378683
H    5.3201727175   1.1033676903  -1.4288045702
H    5.3728477363  -0.6393010165  -1.6733285334
H    6.5119834839   0.1301168376  -0.5747937442
H   -0.0655870274  -3.5212152438  -0.1837841187
H    0.8316979579  -3.0128217656   1.2458484868
H    1.5305749539  -2.7848488120  -0.3462083076
H   -3.6399927405  -1.1727442185  -0.9653918779
H   -3.6634449031   1.7598811620  -1.1501175885
H   -4.9600136526   0.6470966443  -1.4497365134
H   -5.2423710411   0.2518354456   1.0106590340
H   -3.9359562342   1.3889750854   1.3509930641
H   -5.4225518338   1.9572093168   0.5988534698
*