! 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    2.2534561838   0.7719819608  -1.2808998521
O   -2.2671256986   1.4336425063   0.2922879733
O    0.5794867993  -1.2620076408  -0.5596294769
O    2.9544056460   0.5813148933   3.2236247239
O   -5.5460371364  -1.4855969346   1.2903027176
O    5.6761014540  -1.7250292149   0.2498750603
O   -3.0801264606  -1.9904004540  -2.6135390375
O   -0.5556562295  -0.5788753869   1.2321723663
N    2.5726105562   0.7204242325   0.9763535277
N   -3.8934874416   0.0058900199   0.7858873271
N    3.9501130304  -0.4544521192  -0.5381342921
N   -2.6412086152  -0.2521928464  -1.1982442789
C   -0.0148915725   0.9985191330  -0.4644421203
C    1.1103834167   1.5094851645  -1.1141609545
C   -1.1441429307   1.8162925357  -0.3909904600
C    1.1122395520   2.7776390779  -1.6671325109
C   -1.1645198097   3.0770329783  -0.9586180313
C   -0.0306660508   3.5552102936  -1.5930569901
C   -0.0325675187  -0.3460890925   0.1717289419
C    2.9479194472   0.3315537368  -0.2181096419
C   -2.9558174527   0.3386780332  -0.0703855125
C    3.2850958680   0.2421404856   1.9911746021
C   -4.5937778055  -1.0759577296   0.4709862390
C    4.6553723408  -0.9197264236   0.4849667328
C   -3.3501977172  -1.3349873747  -1.4985759643
C    4.3675961328  -0.6050482264   1.8079191215
C   -4.3677495083  -1.8120930856  -0.6858471681
C    1.8377508445   1.4471112510   3.4196998020
C   -5.7715985208  -0.7567740748   2.4935889372
C    5.9724002317  -2.0802682882  -1.0975616156
C   -2.0268714260  -1.5156008809  -3.4485257624
H    2.0049638501   3.1466770137  -2.1542049713
H   -2.0621112252   3.6774062667  -0.8949746782
H   -0.0371342361   4.5436163231  -2.0316876178
H    4.9421399415  -0.9982531274   2.6340162636
H   -4.9377177996  -2.6968545577  -0.9302234276
H    0.5729465385  -2.1149724106  -0.0969342492
H    0.9169744778   1.0138245653   3.0292316964
H    1.7492260224   1.5698859805   4.4961096945
H    1.9983695578   2.4221658553   2.9590610115
H   -6.5756605033  -1.2789079115   3.0063147982
H   -4.8871898426  -0.7456570716   3.1313667707
H   -6.0805386409   0.2693407961   2.2931042613
H    5.1404574412  -2.6033779819  -1.5700529980
H    6.2342114208  -1.2087406647  -1.6981210994
H    6.8290902470  -2.7472692372  -1.0426581473
H   -2.2339951279  -0.5154431407  -3.8308362989
H   -1.0694099022  -1.5068163759  -2.9268621230
H   -1.9763112874  -2.2132295523  -4.2806349891
*