  input .wfn file 
  20 molecular orbitals
 132 primitive functions
   3 atomic centres
  Closed shell CI or SCF wave function 
  alpha MOs           19  beta MOs           19
      8778 non zero density matrix elements among      8778
  indicative origin of the grid 
       -5.000000   -5.000000   -8.406481
  indicative edges along x,y,z 
       10.000000   10.000000   16.812963
  input the origin of the grid x,y,z 
  input edges along x,y,z 
  input the number of intervals along x,y,z 
  51 grid points along x axis
  51 grid points along y axis
  86 grid points along z axis
   elapsed time     23.08sec

   223686 elf values have been written on file: BeCl2_elf.sbf                           
   223686 values of the density have been written on file: BeCl2_rho.sbf                           
   223686 values of the laplacian have been written on file: BeCl2_lap.sbf                           
  function: elf/rho 
  input .wfn file 
  20 molecular orbitals
 132 primitive functions
   3 atomic centres
  Closed shell CI or SCF wave function 
  alpha MOs           19  beta MOs           19
      8778 non zero density matrix elements among      8778


  origin            0.0500      0.0500      0.0500
  edge              5.0000      5.0000      8.5000
  step              0.1000      0.1000      0.1000
  grid points           50          50          85

  total number of grid points:    223686


  elapsed time in sort procedure     0.11 sec.
  accuracy: 0 very high, 1 high, 2 medium 
  find external core shell attractors?

 Core basins

atom                 attractor position     ELF       eigenvalues        radius

Cl1                0.000   0.000   3.406   1.000  -2.570  -2.564  -2.570
                   0.000   0.000   3.253   0.230                         0.154
                   0.000   0.000   3.012   0.862 -10.814   0.055   0.055 0.395
                   0.000   0.000   2.588   0.080                         0.818
Be                 0.000   0.000   0.000   1.000   0.000   0.000   0.000
                   0.000   0.000  -0.891   0.062                         0.891
Cl2                0.000   0.000  -3.406   1.000  -2.570  -2.564  -2.570 0.818


 search mode: 0 automatic, >0 number of attractors in input, <0 fast

  elapsed time in attractor search     0.46 sec.


           7  attractors found
 assign grid points? 
  elapsed time in init step       0.67 sec.
  considered grid points       155410
   10% done        2.38 s. spent        23.80 s. expected 
   20% done        5.29 s. spent        26.45 s. expected 
   30% done        7.47 s. spent        24.90 s. expected 
   40% done        8.90 s. spent        22.25 s. expected 
   50% done       10.90 s. spent        21.80 s. expected 
   60% done       13.84 s. spent        23.07 s. expected 
   70% done       16.40 s. spent        23.43 s. expected 
   80% done       18.74 s. spent        23.42 s. expected 
   90% done       20.98 s. spent        23.31 s. expected 
  100% done       22.85 s. spent        22.85 s. expected 


  elapsed time in search step      23.52 sec.
  number of attractors:             7
  border points:                 2548      1900



  elapsed time in attractor assignment     0.04 sec.



   1   0.000   0.000   3.406   1.000  C(Cl1)              566    566    0.57  5
   2   0.000   0.000   0.000   1.000  C(Be)               556    510    0.51  5
   3   0.000   0.000  -3.406   1.000  C(Cl2)                0      0    0.00  5
   4   0.000   0.000   4.148   0.895  V(Cl1)           114924  61808   61.81  1
   5   0.000   0.000   1.722   0.882  V(Cl1,Be)         39358  23069   23.07  3
   6   0.000   0.000  -1.722   0.882  V(Be,Cl2)             6      0    0.00  3
   7   0.000   0.000  -4.148   0.895  V(Cl2)                0      0    0.00  1


  unassigned grid points     68276         0

 distances from nuclei (A)

V(Cl1)              Cl1 
                   0.393
V(Cl1,Be)           Cl1     Be  
                   0.892   0.911
V(Be,Cl2)           Be      Cl2 
                   0.911   0.892
V(Cl2)              Cl2 
                   0.393

 angles around core attractors 

V(Cl1)          C(Cl1)          V(Cl1,Be)            180.000
V(Cl1,Be)       C(Be)           V(Be,Cl2)            180.000
V(Be,Cl2)       C(Cl2)          V(Cl2)               180.000

 angles around polysynaptic attractors 

Cl1 V(Cl1,Be)       Be       180.000
Be  V(Be,Cl2)       Cl2      180.000
  function: elf/rho 
  input .wfn file 
  20 molecular orbitals
 132 primitive functions
   3 atomic centres
  Closed shell CI or SCF wave function 
  alpha MOs           19  beta MOs           19
      8778 non zero density matrix elements among      8778


  origin            0.0500      0.0500      0.0500
  edge              5.0000      5.0000      8.5000
  step              0.1000      0.1000      0.1000
  grid points           50          50          85

  total number of grid points:    223686


  elapsed time in sort procedure     0.10 sec.
  accuracy: 0 very high, 1 high, 2 medium 
Atom(Cl1 )         0.000   0.000   3.406
Atom(Be  )         0.000   0.000   0.000
Atom(Cl2 )         0.000   0.000  -3.406


 assign grid points? 
  elapsed time in init step       0.28 sec.
  considered grid points       127110
   10% done        0.06 s. spent         0.60 s. expected 
   20% done        0.19 s. spent         0.95 s. expected 
   30% done        0.31 s. spent         1.03 s. expected 
   40% done        0.42 s. spent         1.05 s. expected 
   50% done        0.52 s. spent         1.04 s. expected 
   60% done        0.65 s. spent         1.08 s. expected 
   70% done        0.76 s. spent         1.09 s. expected 
   80% done        0.84 s. spent         1.05 s. expected 
   90% done        0.93 s. spent         1.03 s. expected 
  100% done        1.01 s. spent         1.01 s. expected 


  elapsed time in search step       1.29 sec.
  number of attractors:             3
  border points:                 1947         1




   1   0.000   0.000   3.406   0.000  Atom(Cl1 )       123246 123246  123.25  5
   2   0.000   0.000   0.000   0.000  Atom(Be  )         3864   3864    3.86  5
   3   0.000   0.000  -3.406   0.000  Atom(Cl2 )            0      0    0.00  5


  unassigned grid points     96576         0
  input sbf file 
  old limits      0.050     5.050     0.050     5.050     0.050     8.550
  number of symmetry operations 
  symmetry operations symbol 
  symmetry operations coordinates 
  symmetry operations symbol 
  symmetry operations coordinates 
  symmetry operations symbol 
  symmetry operations coordinates 



   -1    0    0         0.000000
    0    1    0         0.000000
    0    0    1         0.000000



    1    0    0         0.000000
    0   -1    0         0.000000
    0    0    1         0.000000



    1    0    0         0.000000
    0    1    0         0.000000
    0    0   -1         0.000000
  new limits     -5.050     5.050    -5.050     5.050    -8.550     8.550
   51   51   86
  102  102  172
  input sbf file 
  old limits      0.050     5.050     0.050     5.050     0.050     8.550
  number of symmetry operations 
  symmetry operations symbol 
  symmetry operations coordinates 
  symmetry operations symbol 
  symmetry operations coordinates 
  symmetry operations symbol 
  symmetry operations coordinates 



   -1    0    0         0.000000
    0    1    0         0.000000
    0    0    1         0.000000



    1    0    0         0.000000
    0   -1    0         0.000000
    0    0    1         0.000000



    1    0    0         0.000000
    0    1    0         0.000000
    0    0   -1         0.000000
  new limits     -5.050     5.050    -5.050     5.050    -8.550     8.550
   51   51   86
  102  102  172
  input sbf file 
  old limits      0.050     5.050     0.050     5.050     0.050     8.550
  number of symmetry operations 
  symmetry operations symbol 
  symmetry operations coordinates 
  symmetry operations symbol 
  symmetry operations coordinates 
  symmetry operations symbol 
  symmetry operations coordinates 



   -1    0    0         0.000000
    0    1    0         0.000000
    0    0    1         0.000000



    1    0    0         0.000000
    0   -1    0         0.000000
    0    0    1         0.000000



    1    0    0         0.000000
    0    1    0         0.000000
    0    0   -1         0.000000
  new limits     -5.050     5.050    -5.050     5.050    -8.550     8.550
   51   51   86
  102  102  172
  input .wfn file 
  20 molecular orbitals
 132 primitive functions
   3 atomic centres
  Closed shell CI or SCF wave function 
  alpha MOs           19  beta MOs           19
      8778 non zero density matrix elements among      8778
  threshold for integration tol ==> 10-tol 
  number of ELF and AIM basins considered 
  BeCl2_ebas.sbf                          
    number of localization basins    7
  BeCl2_rbas.sbf                          
    number of atomic basins    3
    total integrated density    37.994632
    total variance     0.005365


  basin               vol.    pop.    pab     paa    pbb     sigma2  std. dev.


  1 C(Cl1)            2.26   10.06   50.62   20.56   20.56    0.55    0.74
  2 C(Be)             4.45    2.04    2.09    0.10    0.10    0.15    0.39
  3 C(Cl2)            2.26   10.06   50.62   20.56   20.56    0.55    0.74
  4 V(Cl1)          459.70    5.43   14.72    5.35    5.35    1.41    1.19
  5 V(Cl1,Be)       157.46    2.48    3.09    0.93    0.93    1.26    1.12
  6 V(Be,Cl2)       157.46    2.48    3.09    0.93    0.93    1.26    1.12
  7 V(Cl2)          459.70    5.43   14.72    5.35    5.35    1.41    1.19


 sum of populations    37.990288



  basin               pa      paa.    sigma2  pb     pbb     sigma2


  1 C(Cl1)            5.03   20.56    0.28    5.03   20.56    0.28
  2 C(Be)             1.02    0.10    0.08    1.02    0.10    0.08
  3 C(Cl2)            5.03   20.56    0.28    5.03   20.56    0.28
  4 V(Cl1)            2.71    5.35    0.70    2.71    5.35    0.70
  5 V(Cl1,Be)         1.24    0.93    0.63    1.24    0.93    0.63
  6 V(Be,Cl2)         1.24    0.93    0.63    1.24    0.93    0.63
  7 V(Cl2)            2.71    5.35    0.70    2.71    5.35    0.70


 orbital contributions 



                     1     2     3     4     5     6     7     8     9    10


 C(Cl1)            1.00  1.00  0.95  0.95  0.96  0.96  0.96  0.96  0.96  0.96
 C(Be)             0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 C(Cl2)            1.00  1.00  0.95  0.95  0.96  0.96  0.96  0.96  0.96  0.96
 V(Cl1)            0.00  0.00  0.03  0.03  0.02  0.02  0.03  0.03  0.03  0.03
 V(Cl1,Be)         0.00  0.00  0.01  0.01  0.02  0.02  0.01  0.01  0.01  0.01
 V(Be,Cl2)         0.00  0.00  0.01  0.01  0.02  0.02  0.01  0.01  0.01  0.01
 V(Cl2)            0.00  0.00  0.03  0.03  0.02  0.02  0.03  0.03  0.03  0.03


                    11    12    13    14    15    16    17    18    19    20


 C(Cl1)            0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.01
 C(Be)             0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.05
 C(Cl2)            0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.01
 V(Cl1)            0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.11
 V(Cl1,Be)         0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.35
 V(Be,Cl2)         0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.35
 V(Cl2)            0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.11


 condensed Fukui indexes 

                     f-    f+    f0   Df


 C(Cl1)            0.02  0.01  0.01  0.02
 C(Be)             0.00  0.05  0.02 -0.05
 C(Cl2)            0.02  0.01  0.01  0.02
 V(Cl1)            0.39  0.11  0.25  0.28
 V(Cl1,Be)         0.08  0.35  0.22 -0.26
 V(Be,Cl2)         0.08  0.35  0.22 -0.26
 V(Cl2)            0.39  0.11  0.25  0.28


 atomic contributions 



                   Cl1   Be    Cl2 


 C(Cl1)           10.06  0.00  0.00
 C(Be)             0.00  2.04  0.00
 C(Cl2)            0.00  0.00 10.06
 V(Cl1)            5.42  0.00  0.00
 V(Cl1,Be)         2.35  0.13  0.00
 V(Be,Cl2)         0.00  0.13  2.35
 V(Cl2)            0.00  0.00  5.42


 alpha spin covariance matrix

                     1     2     3     4     5     6     7


 C(Cl1)            0.28  0.00  0.00 -0.19 -0.08  0.00  0.00
 C(Be)             0.00  0.08  0.00 -0.01 -0.03 -0.03 -0.01
 C(Cl2)            0.00  0.00  0.28  0.00  0.00 -0.08 -0.19
 V(Cl1)           -0.19 -0.01  0.00  0.70 -0.48 -0.02 -0.01
 V(Cl1,Be)        -0.08 -0.03  0.00 -0.48  0.63 -0.02 -0.02
 V(Be,Cl2)         0.00 -0.03 -0.08 -0.02 -0.02  0.63 -0.48
 V(Cl2)            0.00 -0.01 -0.19 -0.01 -0.02 -0.48  0.70





 correlation coefficients

                     1     2     3     4     5     6     7


 C(Cl1)            1.00 -0.01  0.00 -0.43 -0.20  0.00  0.00
 C(Be)            -0.01  1.00 -0.01 -0.04 -0.12 -0.12 -0.04
 C(Cl2)            0.00 -0.01  1.00  0.00  0.00 -0.20 -0.43
 V(Cl1)           -0.43 -0.04  0.00  1.00 -0.72 -0.03 -0.01
 V(Cl1,Be)        -0.20 -0.12  0.00 -0.72  1.00 -0.04 -0.03
 V(Be,Cl2)         0.00 -0.12 -0.20 -0.03 -0.04  1.00 -0.72
 V(Cl2)            0.00 -0.04 -0.43 -0.01 -0.03 -0.72  1.00








 total covariance matrix

                     1     2     3     4     5     6     7


 C(Cl1)            0.55  0.00  0.00 -0.38 -0.17  0.00  0.00
 C(Be)             0.00  0.15  0.00 -0.02 -0.05 -0.05 -0.02
 C(Cl2)            0.00  0.00  0.55  0.00  0.00 -0.17 -0.38
 V(Cl1)           -0.38 -0.02  0.00  1.41 -0.96 -0.03 -0.01
 V(Cl1,Be)        -0.17 -0.05  0.00 -0.96  1.26 -0.05 -0.03
 V(Be,Cl2)         0.00 -0.05 -0.17 -0.03 -0.05  1.26 -0.96
 V(Cl2)            0.00 -0.02 -0.38 -0.01 -0.03 -0.96  1.41





 correlation coefficients

                     1     2     3     4     5     6     7


 C(Cl1)            1.00 -0.01  0.00 -0.43 -0.20  0.00  0.00
 C(Be)            -0.01  1.00 -0.01 -0.04 -0.12 -0.12 -0.04
 C(Cl2)            0.00 -0.01  1.00  0.00  0.00 -0.20 -0.43
 V(Cl1)           -0.43 -0.04  0.00  1.00 -0.72 -0.03 -0.01
 V(Cl1,Be)        -0.20 -0.12  0.00 -0.72  1.00 -0.04 -0.03
 V(Be,Cl2)         0.00 -0.12 -0.20 -0.03 -0.04  1.00 -0.72
 V(Cl2)            0.00 -0.04 -0.43 -0.01 -0.03 -0.72  1.00




  elapsed time    38.82sec.


  AIM  ANALYSIS 


  basin               vol.    pop.    pab     paa    pbb     sigma2 std. dev.


  1 Cl1             492.98   17.83  159.02   70.72   70.72    0.25    0.50
  2 Be               30.91    2.31    2.67    0.34    0.34    0.32    0.57
  3 Cl2             492.98   17.83  159.02   70.72   70.72    0.25    0.50


 sum of atomic populations    37.976805



 orbital contributions 



                     1     2     3     4     5     6     7     8     9    10


 Cl1               1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
 Be                0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 Cl2               1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00


                    11    12    13    14    15    16    17    18    19    20


 Cl1               0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.37
 Be                0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.21
 Cl2               0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.37


 condensed Fukui indexes 

                     f-    f+    f0   Df


 Cl1               0.50  0.37  0.44  0.12
 Be                0.00  0.21  0.10 -0.21
 Cl2               0.50  0.37  0.44  0.12


 alpha spin covariance matrix

                     1     2     3


 Cl1               0.13 -0.08 -0.04
 Be               -0.08  0.16 -0.08
 Cl2              -0.04 -0.08  0.13





 correlation coefficients

                     1     2     3


 Cl1               1.00 -0.56 -0.33
 Be               -0.56  1.00 -0.56
 Cl2              -0.33 -0.56  1.00








 total covariance matrix

                     1     2     3


 Cl1               0.25 -0.16 -0.08
 Be               -0.16  0.32 -0.16
 Cl2              -0.08 -0.16  0.25





 correlation coefficients

                     1     2     3


 Cl1               1.00 -0.56 -0.33
 Be               -0.56  1.00 -0.56
 Cl2              -0.33 -0.56  1.00




  elapsed time    38.82sec.
