! 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   -0.3808012694  -1.2455470080   0.7117167662
O   -1.8968065441  -0.1448343717  -1.9506885640
O   -1.7060652573  -0.7999984983   2.4536618779
O    0.0412160891   2.8884251183  -1.5343754446
N   -0.6410532549   1.4980607130   0.1320375842
N    1.6372938370   1.7822618354  -0.3632558624
N    3.4912847906   0.5989076943  -0.2877361822
C   -0.3907174518   0.9758344688   1.4721304450
C   -0.9174532554   1.8967704992   2.5700597220
C   -2.0399072398   1.6022505965  -0.2785204394
C   -0.9267730279  -0.4486791746   1.6068709701
C    0.2838173296   2.1112071487  -0.6395606642
C   -0.3560742506   3.3050827019   2.4584825985
C   -2.5422283047   0.3348387395  -0.8668033242
C   -0.7045829053  -2.6457902524   0.7212874662
C    0.3121345448  -3.3441003566  -0.1523582069
C   -3.5732338164  -0.4818040959  -0.5432077552
C    1.7219312847  -3.3321152072   0.4450391392
C    2.6732037393   2.6865374868  -0.3231758068
C    2.1968184231   0.5376580815  -0.3573786031
C   -3.5597112726  -1.5406710989  -1.5022207156
C   -2.5153969636  -1.2850537207  -2.3224652126
C    3.8019164941   1.9342085117  -0.2534336944
C    2.7443514268  -3.8880889459  -0.4931890346
C    3.7821340785  -3.2089275232  -0.9678655163
H    0.6881970515   0.8994381222   1.6161627437
H   -2.0087082931   1.9258929005   2.5809562776
H   -0.6198202280   1.4622254574   3.5259629486
H   -2.1427335948   2.4262835791  -0.9835389853
H   -2.6617146108   1.8591376309   0.5789311178
H   -0.7238303639   3.8315949378   1.5764264752
H   -0.6462395472   3.8977495608   3.3259401257
H    0.7356974521   3.3037082649   2.4187551408
H   -1.7176481634  -2.7786459196   0.3367407174
H   -0.6736204747  -3.0303286298   1.7434297327
H    0.3106746548  -2.8903446214  -1.1480269575
H   -0.0219764448  -4.3760982219  -0.2859524739
H   -4.2581902762  -0.3495096220   0.2790589825
H    1.7111524504  -3.9240500764   1.3666299732
H    2.0105402127  -2.3192923478   0.7363131331
H    2.5118473774   3.7511501679  -0.3234841786
H    1.6025205015  -0.3576431717  -0.4374416798
H   -4.2335522135  -2.3799301172  -1.5624914608
H   -2.1116243138  -1.7988163913  -3.1803045265
H    4.8210333635   2.2792736232  -0.1793066953
H    2.6010638321  -4.9203052594  -0.8034245132
H    4.4880186368  -3.6627327057  -1.6524810632
H    3.9676379348  -2.1750508402  -0.6939183645
*