! 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    0.6233530258  -1.7679957635   0.3585932813
O   -2.5154417355   0.2165401386  -1.5008255406
O    0.2757937179  -0.7123292652  -1.5737085888
O   -0.5001925401   3.8169452361  -0.6461264117
N   -0.2042033298   1.6362989160  -0.0840200026
N    1.4992236060   2.8809659978  -1.1377021896
N    3.2403655449   2.5142444220  -2.4353766532
C    0.7010820104   0.6005872819   0.3995550428
C    0.6713801098   0.4622554546   1.9239556274
C   -1.6063390167   1.5185912614   0.3277295831
C    0.4797221438  -0.6936972497  -0.3854766968
C    0.1871675694   2.8199313661  -0.6032803140
C    0.9601346116   1.7804900367   2.6245981581
C   -2.2397703997   0.2793636750  -0.1803572263
C    0.4782208384  -3.0534022037  -0.2668557441
C    0.5468871478  -4.1069847210   0.8134331809
C   -2.6059432598  -0.8794282041   0.4212862505
C   -0.5894679083  -4.0191580540   1.8329957280
C    2.3117885397   3.9871528987  -1.0236557874
C    2.1093732228   2.0326257201  -2.0194018418
C   -3.1315411339  -1.7169402997  -0.6080526412
C   -3.0417754213  -0.9973726744  -1.7502423788
C    3.3839646317   3.7282263391  -1.8136356950
C   -0.5336556040  -5.1374541107   2.8236691515
C   -0.3765896767  -4.9874451134   4.1332956599
H    1.7222552264   0.8978627951   0.1484731955
H   -0.2749652898   0.0443019583   2.2724832144
H    1.4397543282  -0.2597168723   2.2014526733
H   -2.1436142214   2.3936531994  -0.0322469724
H   -1.6848076586   1.5341401417   1.4160829498
H    1.9109834901   2.2067400996   2.2974926608
H    0.1850008626   2.5299456077   2.4573802876
H    1.0278646720   1.6268426370   3.7017830131
H    1.2784829199  -3.1943231015  -0.9970084025
H   -0.4768556281  -3.0971609494  -0.7963005661
H    1.5138168126  -4.0579619889   1.3215646651
H    0.5134631451  -5.0766010250   0.3087690722
H   -2.5114748457  -1.1117270268   1.4700061066
H   -1.5444971523  -4.0596067415   1.2969773571
H   -0.5595371846  -3.0610578169   2.3562804048
H    2.0676471040   4.8219035031  -0.3892744172
H    1.6578305892   1.1048743709  -2.3330959088
H   -3.5226761423  -2.7163586964  -0.5084176641
H   -3.3146025878  -1.2058925174  -2.7724152639
H    4.2529832425   4.3478439437  -1.9686648144
H   -0.6190701407  -6.1419420273   2.4162693232
H   -0.3326538598  -5.8393830324   4.8001404854
H   -0.2819742982  -4.0086079050   4.5903776928
*