! 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   -4.5353530549   0.5460476594   0.0088695138
O   -1.2789469770  -0.5581126056  -0.6882963552
N   -2.1881156268   1.5576338349  -0.3667521439
N   -2.0668496920   2.5391729568   0.5295875270
N   -2.3308588875   3.3802087084  -1.5267370325
C   -3.8841931994  -1.7350109596   0.6199184747
C   -3.5928592120  -0.4694344373  -0.2273194028
C   -2.2171632592   0.1689023330   0.0435823696
C   -3.9345520611  -1.4100128525   2.1130588605
C   -5.2511783706  -2.2771970046   0.1834770770
C   -2.8434340388  -2.8294578591   0.3721013181
C    0.0487322496  -0.4493758380  -0.4126839654
C   -2.3541550351   2.0721146643  -1.5884788894
C    0.5987471974   0.3839372263   0.5533999774
C    0.8823078459  -1.2558919621  -1.1824518545
C   -2.1542100934   3.6132857065  -0.2099190769
C    2.8282057116  -0.3907467848  -0.0296094233
C    1.9753337845   0.4006405915   0.7343551846
C    2.2497470495  -1.2223912063  -0.9917649657
C    4.2915255083  -0.3375488420   0.1554804034
C    5.1518687147  -0.4232809064  -0.9410209312
C    4.8519069408  -0.1884009894   1.4257478274
C    6.5269271358  -0.3582780215  -0.7736459333
C    6.2269199326  -0.1208775267   1.5930349203
C    7.0711123198  -0.2044278801   0.4940478082
H   -3.6022971668  -0.7674256984  -1.2876611251
H   -1.9941151474   0.1781309170   1.1143949602
H   -4.2141871866  -2.2991522656   2.6803301754
H   -2.9692240712  -1.0840849253   2.5052446995
H   -4.6656548621  -0.6337522533   2.3416624215
H   -6.0733306428  -1.5973532122   0.4173820390
H   -5.4709102015  -3.2126183339   0.7006357198
H   -5.2802483704  -2.4851843585  -0.8891255862
H   -3.1698756550  -3.7579902756   0.8446856976
H   -1.8661622252  -2.5910357563   0.7923124325
H   -2.7093887918  -3.0376446196  -0.6911466839
H   -5.3852080177   0.2598237541  -0.3368464208
H   -2.4797068659   1.4731145149  -2.4768827611
H   -0.0049602837   1.0453401650   1.1597606209
H    0.4518444017  -1.9130399968  -1.9275414323
H   -2.0860605811   4.6033414646   0.2134101241
H    2.3833853295   1.0769762340   1.4746195378
H    2.8727535655  -1.8715625459  -1.5939489662
H    4.7452036309  -0.5181315090  -1.9403432292
H    4.2106109337  -0.1436160249   2.2974739182
H    7.1741289320  -0.4180122914  -1.6393329361
H    6.6393739755  -0.0088146375   2.5875746818
H    8.1441306187  -0.1497033977   0.6243598639
*