! 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  -6.1392735574   0.9263125549   1.1322135467
O    2.7633205792   1.5500440665   0.2276075947
O    0.1778988462  -1.6218607030   0.7825355882
N    2.0845149739  -0.5991835457   0.0964530659
N    1.7248180981  -2.8868572415  -0.2888988923
N    2.2173661620  -5.0303327833  -0.3177693638
C    1.6262789326   0.7667745898   0.4952173191
C    3.5378979662  -0.5840519477  -0.2230456887
C    3.8929796902   0.7447776985   0.4439850278
C    0.4913963536   1.2496343614  -0.4056236522
C    1.2798248834   0.8510238820   1.9811848649
C    4.3465720229  -1.7068361752   0.4090428097
C    3.8053801035  -0.4880907098  -1.7225038536
C    0.1924098895   2.7400488515  -0.2829413117
C    1.2649725743  -1.6446583190   0.2441932416
C   -1.0187813368   3.1611084533  -1.1230318320
C   -2.3141716601   2.6134508989  -0.5933895990
C    1.9079743323  -3.2229908052  -1.6074651774
C    1.9008917097  -4.0205996041   0.4396164471
C   -2.9231473800   3.2003502396   0.5145656369
C   -2.9206895761   1.4942234832  -1.1558839394
C    2.2129153124  -4.5494123922  -1.5983904786
C   -4.0956829621   2.6919774678   1.0503653245
C   -4.0944217425   0.9676036490  -0.6337161661
C   -4.6720812779   1.5727855429   0.4693759895
H    4.1001985360   0.6074372690   1.5134986952
H    4.7621820263   1.2206174790  -0.0097773299
H   -0.4042132281   0.6715576118  -0.1723626536
H    0.7518169576   1.0232782837  -1.4442931722
H    0.3146254271   0.4055365652   2.2049939136
H    1.2412027802   1.8979765493   2.2828792288
H    2.0288518655   0.3577386240   2.6020752827
H    4.2819880154  -2.6456144722  -0.1381142788
H    4.0640430333  -1.8803596394   1.4480017770
H    5.3991132715  -1.4163961035   0.4034160618
H    3.2372682228   0.3189870195  -2.1857644305
H    4.8649804373  -0.2890341924  -1.8902608718
H    3.5726018041  -1.4134765859  -2.2442581839
H    0.0090874106   3.0162138574   0.7590844012
H    1.0570789897   3.3202250788  -0.6105129047
H   -0.8740665794   2.8434674549  -2.1589940659
H   -1.0669221087   4.2524842884  -1.1386500562
H    1.7545790509  -2.5252345401  -2.4120543195
H    1.8089227272  -4.0291006530   1.5147390088
H   -2.4796737928   4.0775433102   0.9714854341
H   -2.4758822255   1.0174168662  -2.0212216509
H    2.4192674232  -5.1814230902  -2.4479991634
H   -4.5526954365   3.1668564741   1.9082586628
H   -4.5473489737   0.0957921102  -1.0865034131
*