! 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   0.2615943671   0.7963753174   1.9178156301
Cl  -7.2240861935  -2.5135844257   0.9972919546
O    2.8877361357  -0.1024394026   0.8765949828
O    3.4462136396   0.3137498048  -1.2510485557
O   -2.7721555112  -0.1954302629  -2.0172755369
N    4.1333457730   2.4057962014   0.5268157072
N    5.1157431617   2.7366130092  -0.3132818648
N    5.9087972313   2.5091561212   1.7679678107
C    2.5621738591   0.6809318840  -0.2381060748
C    3.7796190039  -1.1478131503   0.4883871199
C    2.7917960679   2.1650277405   0.0695754756
C    3.7772317484  -1.0430651665  -1.0295491716
C    1.1122405034   0.4466713181  -0.6580226695
C    3.3153937644  -2.4828733969   1.0173262405
C    0.0383011462   0.4709996198   0.2295073636
C    0.8122692368   0.2111311067  -1.9974990651
C   -1.2686022027   0.2589775224  -0.1838108149
C   -0.4768474397  -0.0286369917  -2.4347464167
C   -1.5201769252  -0.0076755724  -1.5218712245
C    4.6209687360   2.2667834607   1.7626980002
C    6.1582696789   2.7928644330   0.4733549306
C   -3.7685109207  -0.7391046861  -1.2546407545
C   -3.5672111586  -1.8562589796  -0.4543763791
C   -5.0288366376  -0.1715312154  -1.3677562463
C   -4.6337752665  -2.3979247091   0.2449926812
C   -6.0985466763  -0.7218676736  -0.6801654314
C   -5.8923392160  -1.8286614301   0.1276836495
H    4.7760603706  -0.9195036933   0.8831205068
H    2.0957307406   2.5078684915   0.8326614180
H    2.6182471907   2.7623685429  -0.8241440014
H    4.7472671304  -1.2482328860  -1.4800260764
H    3.0350629806  -1.7147221306  -1.4797053285
H    4.0029224566  -3.2665826910   0.6949444495
H    2.3190603954  -2.7331243422   0.6498106498
H    3.2943650766  -2.4943692549   2.1071247308
H    1.6113269805   0.2011894276  -2.7256368255
H   -2.0730588242   0.3090455493   0.5379655567
H   -0.6735269969  -0.2253659065  -3.4805191004
H    4.0100854852   2.0026003796   2.6113359227
H    7.1382700583   3.0513572993   0.1029012828
H   -2.5913913280  -2.3174116182  -0.3709736933
H   -5.1786469050   0.6945436039  -1.9994811340
H   -4.4774808890  -3.2664604335   0.8701049935
H   -7.0817183942  -0.2811985038  -0.7742104090
*