! 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   -3.5929966387  -1.5575664157  -1.0871728760
O   -1.0356001524  -1.1253676692  -0.2651045345
N   -2.1352821358   0.9219088326  -0.4346058902
N   -2.1033458060   2.0922944329   0.2117928141
N   -2.3335232091   2.4196976415  -1.9885405643
C   -4.5845922922  -0.5845739037   0.8723053866
C   -3.3135648820  -1.1863800456   0.2377644941
C   -2.0419202207  -0.3260047947   0.2941942423
C   -5.2268739191   0.5222977944   0.0322263436
C   -5.5971010602  -1.7282697485   1.0109650379
C   -4.2697940982  -0.0467141501   2.2696577780
C    0.2775164698  -0.8056673566  -0.1183384096
C   -2.2728790285   1.1323921588  -1.7493325359
C    1.1709282158  -1.6692964983  -0.7464594437
C    0.7605884852   0.2821467913   0.5978940072
C   -2.2297639572   2.9608067188  -0.7577247712
C    3.0429692004  -0.3614849573   0.0586401135
C    2.5307484071  -1.4478033598  -0.6553037695
C    2.1317350964   0.4888882384   0.6787921803
C    4.4973171859  -0.1232792122   0.1427167075
C    5.0802766847   0.3642343308   1.3141333563
C    5.3262093369  -0.3789697115  -0.9517433564
C    6.4465028228   0.5913774193   1.3874589466
C    6.6927050050  -0.1551783485  -0.8775413764
C    7.2593723321   0.3323492615   0.2922231637
H   -3.0594370312  -2.0689939092   0.8438921222
H   -1.8165501543  -0.0609000480   1.3296043193
H   -5.4272024108   0.2023126251  -0.9904273153
H   -6.1866631067   0.7986659945   0.4744953423
H   -4.6320400585   1.4342059434  -0.0044199726
H   -5.2014166230  -2.5454622133   1.6191368410
H   -5.8842762972  -2.1412776636   0.0433526026
H   -6.5076640932  -1.3722101980   1.4965828742
H   -3.7684520485  -0.7918550672   2.8928250934
H   -5.1941716041   0.2291956804   2.7807447917
H   -3.6457554478   0.8486667464   2.2467734625
H   -2.9624036754  -2.2301924498  -1.3647936024
H   -2.3170222056   0.3435132117  -2.4813675826
H    0.7930041831  -2.5218441504  -1.2968830689
H    0.1055368502   0.9893710189   1.0880811063
H   -2.2426202613   4.0235976494  -0.5723056623
H    3.2028856937  -2.1482889575  -1.1348284290
H    2.4853838937   1.3553649698   1.2235154580
H    4.4657045965   0.5495648352   2.1865374421
H    4.8991922503  -0.7368638897  -1.8805615768
H    6.8781888564   0.9644669285   2.3074045025
H    7.3149623712  -0.3541755386  -1.7406981497
H    8.3256942093   0.5085661949   0.3497106741
*