! 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
Cl   5.4607539610   2.8440101808  -1.0293199666
O   -2.1042850915  -0.8836087807   1.6051699010
N   -0.6901837306  -2.6357305993  -0.3216679809
N   -0.3890137631  -3.0836568613   0.9012581859
N    1.2962080878  -3.4904504344  -0.5073408629
C   -2.0422128640  -0.6253280610   0.2213094091
C   -3.3231274406   0.1300677025  -0.1795375226
C   -0.9003690367   0.3726342632  -0.1536840701
C   -3.0122667303   1.5650959114   0.2347831551
C   -1.5783260912   1.7627480421  -0.2507067477
C   -4.6651491328  -0.4581105880   0.2940880249
C   -1.9332219388  -1.9356475543  -0.5688433556
C    0.2789591356   0.3544394701   0.8134675306
C   -5.1088294063   0.0052358668   1.6788263008
C   -5.7587278200  -0.1399429498  -0.7238347282
C    1.5443992481   1.0073263765   0.3142024456
C    0.3250581989  -2.8804542405  -1.1491368263
C    1.6288508411   1.7359878255  -0.8677494774
C    2.7093432547   0.8671821662   1.0711790250
C    2.8257567857   2.3054275531  -1.2859620441
C    3.9115005015   1.4249842378   0.6726498629
C    0.8130989633  -3.5846236608   0.7429394869
C    3.9599571649   2.1451865231  -0.5120077088
H   -3.3345099691   0.1194686569  -1.2783927355
H   -0.5323638462   0.0899783181  -1.1456660806
H   -3.0684493977   1.6741074731   1.3201617883
H   -3.7034587963   2.2912415859  -0.1969399713
H   -1.5846131518   2.1102596299  -1.2864196106
H   -1.0467569929   2.5202111334   0.3288544469
H   -4.5679479055  -1.5491503642   0.3298218056
H   -1.9806012686  -1.7356016233  -1.6383090361
H   -2.7559175730  -2.6083041153  -0.3193353186
H    0.5429603720  -0.6683019338   1.0930337899
H   -0.0135663539   0.8377261329   1.7509789587
H   -1.4633559719  -1.5719294049   1.8336913013
H   -5.3560247188   1.0693104652   1.6877648866
H   -6.0101049937  -0.5318675120   1.9825762538
H   -4.3525760693  -0.1690945152   2.4414831204
H   -5.8882559596   0.9384672480  -0.8466526932
H   -6.7220170776  -0.5487994219  -0.4118112353
H   -5.5294110137  -0.5577785144  -1.7062840778
H    0.3109146627  -2.6074555451  -2.1928304385
H    0.7593582700   1.8746264898  -1.4958758272
H    2.6806654940   0.3019609379   1.9956554243
H    2.8626051934   2.8651313912  -2.2109036701
H    4.7989954210   1.2946434750   1.2773314303
H    1.3524653711  -4.0382745939   1.5596490096
*