! 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    1.1048907165  -1.6752306919  -0.4183516629
O   -2.2820931163   2.3600085084   0.9655839298
O    0.0113325989  -2.5259908370  -2.1803504162
O    1.2142678072   0.6591952837  -2.1864609444
N   -0.2459555231   0.5891442554  -0.4653406717
N    1.3358321974   2.3291445255  -0.6599972819
N    1.5460553173   4.4078637808   0.0359713292
C   -0.8733768993  -0.5798820851  -1.0718665306
C   -1.7167769623  -0.2715639205  -2.3073969973
C   -0.4531378286   0.7549154413   0.9750448370
C    0.1395327994  -1.6942272974  -1.3198008137
C    0.7723824892   1.1333311900  -1.1615767461
C   -2.7927925873   0.7691737381  -2.0444516003
C   -1.8470648147   1.1297057659   1.3156421884
C    2.1610007749  -2.6482187962  -0.4496324488
C    2.1969920392  -3.4114928883   0.8558305081
C   -2.8481373046   0.4463912738   1.9217717959
C    0.9551049747  -4.2536599743   1.1003539868
C    2.6705102088   2.6486320403  -0.7799897229
C    0.7070473756   3.4412256327  -0.1736526028
C   -3.9784369005   1.3190854304   1.9395197931
C   -3.5735383383   2.4618330319   1.3413690655
C    2.7768466826   3.9224967876  -0.3266275640
C    0.9783204605  -5.0775081207   2.3492817660
C    1.9566413754  -5.1384833574   3.2456167811
H   -1.5631264956  -0.9772514331  -0.3181177467
H   -1.0857842853   0.0421101763  -3.1391513797
H   -2.1906028958  -1.2046357779  -2.6152142705
H    0.2597614815   1.4750747829   1.3728108890
H   -0.2268497382  -0.1910443788   1.4725382972
H   -3.4488593778   0.4756602662  -1.2223606335
H   -2.3756234325   1.7479249062  -1.8099103187
H   -3.4165108112   0.8904047768  -2.9308603476
H    3.0873742438  -2.0896608835  -0.5919582184
H    2.0403681405  -3.3225819530  -1.2978314721
H    2.3579061503  -2.7161014778   1.6844123658
H    3.0817043116  -4.0532981791   0.8161323745
H   -2.7903408851  -0.5589858813   2.3078838697
H    0.7886132225  -4.9233945877   0.2487996739
H    0.0644785707  -3.6161942862   1.1372800686
H    3.4026992891   1.9497267593  -1.1462419309
H   -0.3594413906   3.4887641226  -0.0264262891
H   -4.9579576760   1.1181396596   2.3417809908
H   -4.0671178463   3.3959098382   1.1262006948
H    3.6712591294   4.5188474485  -0.2406586506
H    0.0876895807  -5.6768009874   2.5164395346
H    1.8688405704  -5.7694316465   4.1211075609
H    2.8762377205  -4.5731662346   3.1552177880
*