! 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    0.2718681492  -1.9578229647   0.1937737795
O   -2.3656732679   2.9470831374   0.1938027441
O   -0.8724276294  -2.6871722224  -1.5798336308
O    0.7796897285  -0.0208732757  -1.9650206566
N   -0.5813099662   0.5641171414  -0.2698841037
N    1.2715596815   1.8995982669  -0.8634875036
N    3.1338671194   3.0734608634  -0.8187844811
C   -1.4555034818  -0.5635726757  -0.5793559546
C   -2.4078807115  -0.2868765469  -1.7420376542
C   -0.8317945235   1.2395213318   0.9996251462
C   -0.6507093265  -1.8479189833  -0.7470476252
C    0.4733064548   0.7502594522  -1.0788470730
C   -3.6649416118  -1.1424418227  -1.6937386176
C   -2.1618852819   1.8993934142   1.0237945461
C    1.1518151573  -3.0884308675   0.1353929270
C    2.1453306364  -2.9670893314   1.2695359785
C   -3.2987033568   1.6319204236   1.7097892926
C    3.1624388006  -4.1079261391   1.2164813528
C    0.8977499303   3.2182546257  -0.7118480045
C    2.6335367869   1.8826667904  -0.9403962912
C   -4.2672046393   2.5862147158   1.2724462819
C   -3.6429729398   3.3537076972   0.3516613951
C    2.0614818149   3.9169190026  -0.6871552266
C    4.1670694053  -4.0238602989   2.3203132153
C    4.3633669388  -4.9574329611   3.2434612798
H   -2.0649893101  -0.7201912687   0.3176110507
H   -2.6988028180   0.7639513590  -1.6842895813
H   -1.8947547187  -0.4139398678  -2.6964415006
H   -0.0299982784   1.9437976207   1.2158073620
H   -0.8060492240   0.4965456895   1.7993831643
H   -3.4493667095  -2.2053514749  -1.7918027167
H   -4.2057781029  -0.9949447706  -0.7563790394
H   -4.3410170325  -0.8698588337  -2.5044465024
H    1.6655446411  -3.1008737295  -0.8295424582
H    0.5746168960  -4.0122717855   0.2224991733
H    1.6204117121  -2.9855741388   2.2282210204
H    2.6652001546  -2.0071333632   1.2030896732
H   -3.4335737688   0.8475399797   2.4377170137
H    3.6854994494  -4.0684161802   0.2547605971
H    2.6484015437  -5.0722879435   1.2549357813
H   -0.1279947254   3.5400151927  -0.6736321910
H    3.1891339114   0.9663099921  -1.0644329647
H   -5.2899490477   2.6812422637   1.5991311238
H   -3.9611678927   4.1913842524  -0.2481000931
H    2.1841811651   4.9841596709  -0.5900902413
H    4.7687696325  -3.1187532940   2.3506774427
H    5.1080396150  -4.8375446015   4.0204617043
H    3.7896888163  -5.8776445456   3.2599065646
*