! 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    3.9397474812   0.1329885789   1.3434067320
O    1.3190939505   0.2746927710   0.6135378821
N    2.2433253194  -1.6430160726  -0.3357566863
N    2.6154626555  -2.3204119881   0.7561450432
N    2.2025577350  -3.7274518639  -0.9304746843
C    3.8364472089   1.8530966489  -0.3223413438
C    3.6198094017   0.3581282438  -0.0010516045
C    2.2200121270  -0.1885614481  -0.3386795884
C    3.5032664685   2.1222583300  -1.7909291509
C    3.0156694886   2.7909569294   0.5650726982
C    5.3254568486   2.1504720789  -0.1069495720
C   -0.0207744913   0.2411426789   0.3981607999
C    2.0068496101  -2.4976548226  -1.3354609473
C   -0.6407145722  -0.2459550889  -0.7451852833
C   -0.7978541913   0.7617185438   1.4301796909
C    2.5733465417  -3.5642138117   0.3543195959
C   -2.8202340216   0.3007078361   0.1797101075
C   -2.0258581228  -0.2120573817  -0.8411260429
C   -2.1734000567   0.7903036365   1.3177834820
C   -4.2917617238   0.3281861826   0.0688352090
C   -5.0961389532   0.0832291021   1.1837332345
C   -4.9153853497   0.6010275207  -1.1503214753
C   -6.4788886316   0.1130911832   1.0837119369
C   -6.2983284959   0.6276644245  -1.2511889240
C   -7.0865815249   0.3851966317  -0.1344029166
H    4.2985848896  -0.1969108808  -0.6696759954
H    1.9454734459   0.0997643257  -1.3573921753
H    2.4339704979   2.0588922276  -2.0035054298
H    3.8122642861   3.1324863247  -2.0659291107
H    4.0208405493   1.4326884595  -2.4627820654
H    3.3236234457   3.8237111037   0.3868014093
H    3.1646617958   2.5876588642   1.6257356096
H    1.9466347237   2.7392944247   0.3601140976
H    5.6244307809   2.0276778064   0.9340955581
H    5.5490565075   3.1805509083  -0.3915875988
H    5.9584366437   1.4997303319  -0.7155644248
H    3.8111049013  -0.8048137602   1.5437097548
H    1.7049167142  -2.1839997382  -2.3227583526
H   -0.0858684507  -0.6601833027  -1.5746511603
H   -0.3141509526   1.1553111154   2.3153647240
H    2.8177718571  -4.3844389648   1.0109300572
H   -2.4858792404  -0.6203767358  -1.7321673077
H   -2.7502932365   1.2237228656   2.1249876251
H   -4.6400525002  -0.1539743197   2.1370944347
H   -4.3165502960   0.8157791974  -2.0270035620
H   -7.0829475782  -0.0846423622   1.9599594299
H   -6.7611069050   0.8487682324  -2.2044841418
H   -8.1658319326   0.4085081935  -0.2123512049
*