! 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    1.4078528299   1.9078445348   1.1347427439
O   -1.5397413121  -0.0305240166  -2.1637891006
O   -0.0752505020  -0.3355092037   1.5642280409
O    4.2322453876  -1.1282625624  -0.7639164899
O   -4.5171169355  -0.0281997512   1.2883180944
O    4.9634642203   0.5052339095   3.5220650533
O   -4.7915038040  -3.1477836591  -2.1438197943
O   -0.0723233903  -1.5195302061  -0.3233114731
N    2.7897327582   0.3885771862   0.1463825400
N   -2.9995261132   0.0053277254  -0.4149314182
N    3.1524862934   1.2176240558   2.3263243472
N   -3.1323924782  -1.5790477183  -2.1597770959
C   -0.0911261623   0.8559673358  -0.4484036391
C    0.6497607373   1.9533142307  -0.0075274914
C   -0.8495881696   1.0153539860  -1.6091008191
C    0.6285831363   3.1597048132  -0.6839217192
C   -0.8981588845   2.2210994826  -2.2838973560
C   -0.1546296929   3.2919327184  -1.8176929476
C   -0.0700896224  -0.4583189444   0.2473779703
C    2.4988837166   1.1255793855   1.1904099091
C   -2.6046546483  -0.5515611312  -1.5342373490
C    3.8823903171  -0.3593418460   0.2512315806
C   -4.0678995791  -0.5389086861   0.1557965924
C    4.2438310148   0.4682524819   2.4144580390
C   -4.2000225085  -2.1096290125  -1.5784154727
C    4.6763289575  -0.3634938270   1.3880440444
C   -4.7352734392  -1.6246636392  -0.3909882300
C    3.4167998846  -1.1273126232  -1.9343865751
C   -3.8234945114   1.0809652967   1.8560856305
C    4.5422158182   1.3519102614   4.5872029102
C   -4.2395087598  -3.6809894521  -3.3430110492
H    1.2226531514   3.9870770457  -0.3193705307
H   -1.5096751479   2.3139481823  -3.1714539892
H   -0.1816606133   4.2358280776  -2.3446694707
H    5.5668673152  -0.9692432021   1.4725817761
H   -5.6042624694  -2.0664882731   0.0745690072
H   -0.0396407636  -1.2132736516   1.9763087501
H    3.3828974528  -0.1426496745  -2.4010043890
H    3.8852590022  -1.8313074159  -2.6173626964
H    2.4000187277  -1.4552670124  -1.7190012168
H   -3.8343778471   1.9458535907   1.1928209097
H   -4.3584313573   1.3230190735   2.7708198269
H   -2.7899007381   0.8305723229   2.0966317696
H    5.2780173648   1.2179371034   5.3760355328
H    4.5243955175   2.4001256798   4.2882190001
H    3.5585141756   1.0704233111   4.9634375680
H   -3.2254275555  -4.0514553968  -3.1907286807
H   -4.8848814024  -4.5108910173  -3.6196788794
H   -4.2342959135  -2.9476772715  -4.1497430411
*