! 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   -0.0227718448  -1.7789065078   0.6736882448
O   -2.4977006948   0.2699425877  -1.8266682198
O    0.2038995725  -0.8522971336  -1.3428811913
O   -0.3669718381   3.7875614203  -0.8195274685
N   -0.3640213219   1.6318312475  -0.1053675654
N    1.5997939485   2.6740909202  -0.8949467851
N    3.5036494384   2.0949141989  -1.8372060966
C    0.3467382894   0.5661183738   0.5937609232
C    0.0402266622   0.5446911330   2.0926197010
C   -1.8221062246   1.6506739372   0.0460760755
C    0.1445789755  -0.7613715927  -0.1418800599
C    0.2141197312   2.7459633236  -0.6056085785
C    0.3157515530   1.8852618286   2.7554648187
C   -2.4603301267   0.4239124400  -0.4854812458
C   -0.2308441714  -3.0824066681   0.1047108565
C   -0.8434915731  -3.9677336828   1.1647981692
C   -3.0327122573  -0.6478418172   0.1159280964
C    0.0221711213  -4.1783471508   2.4093445126
C    2.4679391117   3.7257223640  -0.7009902182
C    2.2823412411   1.7244386196  -1.6034108374
C   -3.4391117275  -1.5265072631  -0.9322585331
C   -3.0793382718  -0.9161480579  -2.0850963063
C    3.6363599605   3.3363482607  -1.2695119756
C    1.3122718871  -4.8671458807   2.1003887613
C    2.5180116467  -4.3320512269   2.2494685513
H    1.4182643510   0.7621496256   0.5104183210
H   -0.9852003215   0.2263217722   2.2894221760
H    0.6820374430  -0.2112171283   2.5462474442
H   -2.2082922526   2.5293091881  -0.4662624978
H   -2.0951258775   1.7626001788   1.0970137455
H    0.1874332840   1.8045720659   3.8348849748
H    1.3395841585   2.2193273153   2.5757931003
H   -0.3555967411   2.6741913717   2.4134557199
H    0.7281097410  -3.4733246005  -0.2444155086
H   -0.8993433712  -3.0091024969  -0.7541831055
H   -1.0474096579  -4.9321476924   0.6909012142
H   -1.8151298876  -3.5625475686   1.4594129649
H   -3.1485588635  -0.7978225413   1.1775698201
H   -0.5499206645  -4.7875315693   3.1154959788
H    0.2121721178  -3.2245941942   2.9069107024
H    2.1849921149   4.6198285244  -0.1722712830
H    1.8190145052   0.8092738476  -1.9366508554
H   -3.9273840047  -2.4825887417  -0.8359561918
H   -3.1802450091  -1.1903786323  -3.1231631353
H    4.5665370355   3.8813079697  -1.3027673169
H    1.2302094259  -5.8791984680   1.7106163930
H    3.4171655744  -4.8826836629   2.0022966145
H    2.6546290842  -3.3253544074   2.6287073542
*