! 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    0.1076532631  -0.9352285033   1.0473010301
O   -1.5743844157  -0.4181595501  -1.7971297242
O   -1.2207148433  -0.4066270669   2.7621897366
O   -0.0908379613   2.7207791399  -1.8496317609
N   -0.5254184916   1.6150486798   0.0856189490
N    1.6721645724   2.1952736625  -0.5262886736
N    3.7242089750   1.4589183757  -0.2229086417
C   -0.1793302331   1.3583607865   1.4802935815
C   -0.8164187780   2.3600570395   2.4398856330
C   -1.9309145422   1.4412193642  -0.2801192546
C   -0.5113726339  -0.0868346954   1.8440671089
C    0.2835836048   2.2013966062  -0.8223782628
C   -0.4379295380   3.7947492851   2.1090969965
C   -2.2360561183   0.0563256755  -0.7204331415
C   -0.1260826257  -2.3392188284   1.2344335935
C    0.6333108165  -3.0807157959   0.1574858454
C   -3.0950130494  -0.8821286500  -0.2552335051
C    0.3042089620  -4.5649834782   0.1958079496
C    2.5059846890   3.2702991610  -0.7326056594
C    2.4701228883   1.1250775325  -0.2368060065
C   -2.9478897161  -2.0174282982  -1.1099350189
C   -2.0077604513  -1.6771073604  -2.0201509356
C    3.7603201597   2.7969402999  -0.5186999743
C    0.9736815969  -5.3959579038  -0.8527152845
C    1.7979018312  -4.9663697160  -1.8011704947
H    0.9009835380   1.4547889814   1.5965944665
H   -1.9027886912   2.2544716607   2.4664030105
H   -0.4661190170   2.1151603937   3.4440107307
H   -2.1908891478   2.1633296338  -1.0533023756
H   -2.5617641626   1.6758955236   0.5765468347
H    0.6452598217   3.9272332660   2.0654512730
H   -0.8565215776   4.1277425451   1.1581755712
H   -0.8158404890   4.4709875610   2.8758204053
H   -1.1978646701  -2.5385333680   1.1635358384
H    0.2105691364  -2.6364048107   2.2308341782
H    1.7079828410  -2.9305751015   0.2921706165
H    0.3676669199  -2.6692605967  -0.8196021260
H   -3.7491266809  -0.7819035231   0.5961814810
H   -0.7788614136  -4.7046744845   0.0999834935
H    0.5555215639  -4.9811177806   1.1778427586
H    2.1360534802   4.2498860446  -0.9835746389
H    2.0733112061   0.1358030940  -0.0726654448
H   -3.4673662583  -2.9597417876  -1.0457407743
H   -1.5688899008  -2.2007068513  -2.8544509623
H    4.6877452207   3.3459923391  -0.5593641179
H    0.7389167519  -6.4558022882  -0.8115296836
H    2.2269251397  -5.6551863362  -2.5179868275
H    2.0811316129  -3.9264434794  -1.9108421820
*