! 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   -0.4854168975   2.2702468438  -0.9271038369
N    1.3818438172   1.1016413679  -0.4444648940
N    1.3721103536  -1.1449859390   0.1426197899
N    3.3647868977   0.0214679456   0.0537648361
C   -2.1963185383  -0.0245541107  -0.4828183868
C   -2.8787744553   0.4154492690   0.8154138226
C   -0.7008336562  -0.0309773799  -0.3735085475
C   -4.4025328437   0.4317801455   0.7412727583
C    0.0301211272  -1.1346920379  -0.0024205861
C    0.0039140313   1.1897195982  -0.6070881554
C    2.0295496926  -0.0321587737  -0.0780115100
C   -5.0304426940  -0.9474494855   0.5967896764
C   -0.6412365340  -2.4465266468   0.2706909915
C    4.0995194577   1.2439952758  -0.1926948834
C    4.1299491618  -1.1433643264   0.4441071199
H   -2.5029192253   0.6487682433  -1.2878563111
H   -2.5492253144  -1.0161235284  -0.7729835755
H   -2.5204614421   1.4155832486   1.0742805347
H   -2.5632823057  -0.2414199557   1.6334803127
H   -4.7919136600   0.9043652355   1.6473287902
H   -4.7195575650   1.0692831318  -0.0902875400
H    1.8927835793   1.9588982451  -0.6094979647
H   -6.1200207129  -0.8878084564   0.6095824700
H   -4.7309644538  -1.6055079679   1.4158221297
H   -4.7485937733  -1.4368265992  -0.3367473033
H   -1.4268136572  -2.3498836947   1.0217943367
H    0.0815777921  -3.1776724319   0.6258307987
H   -1.1107811264  -2.8463117283  -0.6303809642
H    3.8042648356   2.0497977297   0.4837001130
H    5.1557656911   1.0553181490  -0.0224917332
H    3.9965192616   1.5904471291  -1.2241176408
H    4.6710745815  -0.9504627573   1.3719403504
H    3.4720703027  -1.9910233121   0.5980168019
H    4.8541608920  -1.4013015054  -0.3304064422
*