! 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   -0.1326496961  -2.1075583702   1.6871316949
O    3.6455232644  -0.4685390983  -0.8377610008
O   -0.2966583073  -0.8825760284  -0.7652850657
O    1.2115056608   0.7743165769  -0.8723076851
O   -4.3093212193  -0.6461740774   2.4683424389
O    4.1518801304   2.8592167010   2.2271786641
O   -0.8178292166   2.3946990360   2.1402810015
O    4.8375630827   3.6308508998  -2.3069627683
N   -1.2010858304   0.0076960327  -1.3066700165
N   -2.1840547920  -1.3901803613   2.0932200613
N    3.9295161996   1.1594293355   0.7239727641
N   -0.4025434801   0.1513329077   1.9526280077
N    4.2591845281   1.5442435758  -1.5801897496
C    1.7128227699  -1.1985716866   0.3702728674
C   -2.3043092866  -0.5434739812  -1.6339433094
C   -2.6408051882  -1.9804639377  -1.5600634613
C   -3.3311706264   0.4054689013  -2.1173204091
C    1.1966403228  -2.0052103015   1.3911809685
C    3.0946180614  -1.2320736327   0.1616286274
C    2.0247592614  -2.8212922482   2.1428389554
C    3.9262678097  -2.0620974838   0.8860979147
C    3.3821002018  -2.8621956074   1.8754069436
C    0.8794237994  -0.3020913831  -0.4685622786
C   -3.8607743577  -2.3499142871  -0.9960951888
C   -3.4069686765   1.6953780964  -1.5901404464
C   -1.7910756431  -2.9680015982  -2.0554653589
C   -4.2134278583   0.0306491845  -3.1299022409
C   -4.2192600702  -3.6856881896  -0.9104503119
C   -4.3434691352   2.5940122501  -2.0748611359
C   -2.1598493290  -4.3023426687  -1.9820935943
C   -5.1434606869   0.9359745311  -3.6182581333
C   -3.3687769252  -4.6648980490  -1.4036645734
C   -5.2111077531   2.2186230114  -3.0924041380
C   -0.9279230373  -1.0502066873   1.9183938442
C    3.9528064008   0.8072802493  -0.5376329904
C   -3.0278900979  -0.3840172882   2.2716148036
C    4.1905742569   2.4342573984   0.9736448584
C   -1.2634256472   1.1512620947   2.1134239430
C    4.5264684789   2.8153105251  -1.3135211609
C   -2.6273021071   0.9459831588   2.2659752290
C    4.4931884791   3.3444931803  -0.0275235010
C   -4.7083624630  -2.0012808420   2.6497234448
C    3.9950151975   1.8925706198   3.2630807261
C    0.5888663032   2.6260498733   2.1460267371
C    4.8535984801   3.1162466342  -3.6347361924
H    1.5973731432  -3.4304797231   2.9275573662
H    4.9876860248  -2.0734778619   0.6783650211
H    4.0224176325  -3.5124862274   2.4556545722
H   -4.5346393647  -1.5910299589  -0.6181576323
H   -2.7395906209   1.9919024487  -0.7914762623
H   -0.8521517898  -2.7035970704  -2.5224847023
H   -4.1675921430  -0.9649373168  -3.5522009834
H   -5.1666412329  -3.9607584244  -0.4653707785
H   -4.3985808126   3.5896142594  -1.6543679854
H   -1.4988191181  -5.0610015369  -2.3797470622
H   -5.8151238810   0.6372137867  -4.4123147021
H   -3.6505425276  -5.7081388454  -1.3443579779
H   -5.9405962490   2.9228349671  -3.4710326702
H   -3.3230999860   1.7610630991   2.4010677684
H    4.7027145141   4.3845785371   0.1755475612
H   -4.4671822839  -2.6215096117   1.7884356635
H   -5.7858268532  -1.9751108914   2.7853896698
H   -4.2473006853  -2.4375240871   3.5360777480
H    3.1313114499   1.2488619210   3.1045016936
H    3.8653678785   2.4603327731   4.1807710723
H    4.8831423968   1.2650694996   3.3522483523
H    0.7089210509   3.7062453113   2.1298211434
H    1.0751932624   2.1947932890   1.2737654942
H    1.0429702167   2.2303371348   3.0544708727
H    5.5983345404   2.3291753124  -3.7559412396
H    5.1161067343   3.9568074068  -4.2720822955
H    3.8773804858   2.7323785658  -3.9315048289
*