! 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  -4.5286499676  -1.2075950511   0.2451013583
O    3.3577173337   1.5899615861   0.4428608659
O    0.1726723459  -0.6999070483   1.7113888844
N    1.8350013600  -0.0553869299   0.2993093241
N    0.3243861475  -1.7551339231  -0.2857553369
N   -0.6804095170  -2.5768703618  -2.0646335447
C    2.2325726926   1.1140435762   1.1357430210
C    2.9505884639  -0.4460308351  -0.6091757392
C    4.0463477931   0.4628371615  -0.0349465278
C    1.1671027940   2.2028187242   1.1474149029
C    2.6215329391   0.7217695862   2.5626262909
C    3.3592194493  -1.9063895114  -0.4782445232
C    2.7210985247  -0.0803411797  -2.0726715920
C    0.7896466001   2.7700860415  -0.2171925884
C    0.7753074422  -0.7957381015   0.6651890821
C   -0.6293160575   3.3553171809  -0.2386303209
C   -1.6703559833   2.2775597835  -0.1195765274
C    0.0016331905  -3.0570825409   0.0161415610
C   -0.1326962137  -1.5187604609  -1.5461807502
C   -2.0012244714   1.4994570170  -1.2274224674
C   -2.2716476642   1.9684115465   1.0969090871
C   -0.5906949079  -3.5488240345  -1.1032358443
C   -2.8815416560   0.4337452948  -1.1284224569
C   -3.1515741125   0.9027286973   1.2188872152
C   -3.4431644425   0.1377670570   0.1030724357
H    4.6036959168  -0.0430553590   0.7633552671
H    4.7620513387   0.7776101831  -0.7939497332
H    1.5253507925   3.0083967995   1.7949000077
H    0.2905667615   1.7940991076   1.6502793769
H    3.2602929707  -0.1617368201   2.5964443118
H    1.7509581107   0.5217230502   3.1810396638
H    3.1694405964   1.5493604479   3.0157413049
H    3.4289744116  -2.2171538642   0.5651810558
H    4.3456473902  -2.0394175093  -0.9264359331
H    2.6835331695  -2.5852541057  -0.9961322055
H    2.4012795922   0.9550342940  -2.1927015258
H    3.6573889160  -0.2009870935  -2.6196936012
H    1.9941765831  -0.7251272825  -2.5597576549
H    1.5008658284   3.5436508056  -0.5118573297
H    0.8466597430   1.9950310422  -0.9853907691
H   -0.7706800027   3.9013914434  -1.1742589222
H   -0.7444346820   4.0842861848   0.5678231172
H    0.2441956168  -3.5071160261   0.9638064713
H   -0.0751684370  -0.5457577033  -2.0048504741
H   -1.5619751648   1.7244265347  -2.1928244861
H   -2.0498195055   2.5628749602   1.9751713481
H   -0.9577555541  -4.5494876084  -1.2695751566
H   -3.1178918010  -0.1617404691  -1.9998025931
H   -3.5979703413   0.6740616835   2.1773062949
*