
 Pairs from center to site

center             site_B            number of pairs
    1 [Cu 3d-2]   1 La           34
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       4
                 1    -3.573189     -3.573189     -3.505098      6.149883   :       1.0000
                 2    -3.573189      3.573189     -3.505098      6.149883   :       1.0000
                 3     3.573189     -3.573189     -3.505098      6.149883   :       1.0000
                 4     3.573189      3.573189     -3.505098      6.149883   :       1.0000
shell       2 of total       9 pairs       1
                 5     0.000000      0.000000      9.013109      9.013109   :       1.0000
shell       3 of total       9 pairs       4
                 6    -7.146377      0.000000      9.013109     11.502471   :       1.0000
                 7     0.000000     -7.146377      9.013109     11.502471   :       1.0000
                 8     0.000000      7.146377      9.013109     11.502471   :       1.0000
                 9     7.146377      0.000000      9.013109     11.502471   :       1.0000
shell       4 of total       9 pairs       8
                10   -10.719566     -3.573189     -3.505098     11.830574   :       1.0000
                11   -10.719566      3.573189     -3.505098     11.830574   :       1.0000
                12    -3.573189    -10.719566     -3.505098     11.830574   :       1.0000
                13    -3.573189     10.719566     -3.505098     11.830574   :       1.0000
                14     3.573189    -10.719566     -3.505098     11.830574   :       1.0000
                15     3.573189     10.719566     -3.505098     11.830574   :       1.0000
                16    10.719566     -3.573189     -3.505098     11.830574   :       1.0000
                17    10.719566      3.573189     -3.505098     11.830574   :       1.0000
shell       5 of total       9 pairs       4
                18    -7.146377     -7.146377      9.013109     13.541697   :       1.0000
                19    -7.146377      7.146377      9.013109     13.541697   :       1.0000
                20     7.146377     -7.146377      9.013109     13.541697   :       1.0000
                21     7.146377      7.146377      9.013109     13.541697   :       1.0000
shell       6 of total       9 pairs       4
                22   -10.719566    -10.719566     -3.505098     15.559688   :       1.0000
                23   -10.719566     10.719566     -3.505098     15.559688   :       1.0000
                24    10.719566    -10.719566     -3.505098     15.559688   :       1.0000
                25    10.719566     10.719566     -3.505098     15.559688   :       1.0000
shell       7 of total       9 pairs       1
                26     0.000000      0.000000    -16.023305     16.023305   :       1.0000
shell       8 of total       9 pairs       4
                27   -14.292755      0.000000      9.013109     16.897307   :       1.0000
                28     0.000000    -14.292755      9.013109     16.897307   :       1.0000
                29     0.000000     14.292755      9.013109     16.897307   :       1.0000
                30    14.292755      0.000000      9.013109     16.897307   :       1.0000
shell       9 of total       9 pairs       4
                31    -7.146377      0.000000    -16.023305     17.544715   :       1.0000
                32     0.000000     -7.146377    -16.023305     17.544715   :       1.0000
                33     0.000000      7.146377    -16.023305     17.544715   :       1.0000
                34     7.146377      0.000000    -16.023305     17.544715   :       1.0000
center             site_B            number of pairs
    1 [Cu 3d-2]   2 La           34
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       4
                 1    -3.573189     -3.573189      3.505098      6.149883   :       1.0000
                 2    -3.573189      3.573189      3.505098      6.149883   :       1.0000
                 3     3.573189     -3.573189      3.505098      6.149883   :       1.0000
                 4     3.573189      3.573189      3.505098      6.149883   :       1.0000
shell       2 of total       9 pairs       1
                 5     0.000000      0.000000     -9.013109      9.013109   :       1.0000
shell       3 of total       9 pairs       4
                 6    -7.146377      0.000000     -9.013109     11.502471   :       1.0000
                 7     0.000000     -7.146377     -9.013109     11.502471   :       1.0000
                 8     0.000000      7.146377     -9.013109     11.502471   :       1.0000
                 9     7.146377      0.000000     -9.013109     11.502471   :       1.0000
shell       4 of total       9 pairs       8
                10   -10.719566     -3.573189      3.505098     11.830574   :       1.0000
                11   -10.719566      3.573189      3.505098     11.830574   :       1.0000
                12    -3.573189    -10.719566      3.505098     11.830574   :       1.0000
                13    -3.573189     10.719566      3.505098     11.830574   :       1.0000
                14     3.573189    -10.719566      3.505098     11.830574   :       1.0000
                15     3.573189     10.719566      3.505098     11.830574   :       1.0000
                16    10.719566     -3.573189      3.505098     11.830574   :       1.0000
                17    10.719566      3.573189      3.505098     11.830574   :       1.0000
shell       5 of total       9 pairs       4
                18    -7.146377     -7.146377     -9.013109     13.541697   :       1.0000
                19    -7.146377      7.146377     -9.013109     13.541697   :       1.0000
                20     7.146377     -7.146377     -9.013109     13.541697   :       1.0000
                21     7.146377      7.146377     -9.013109     13.541697   :       1.0000
shell       6 of total       9 pairs       4
                22   -10.719566    -10.719566      3.505098     15.559688   :       1.0000
                23   -10.719566     10.719566      3.505098     15.559688   :       1.0000
                24    10.719566    -10.719566      3.505098     15.559688   :       1.0000
                25    10.719566     10.719566      3.505098     15.559688   :       1.0000
shell       7 of total       9 pairs       1
                26     0.000000      0.000000     16.023305     16.023305   :       1.0000
shell       8 of total       9 pairs       4
                27   -14.292755      0.000000     -9.013109     16.897307   :       1.0000
                28     0.000000    -14.292755     -9.013109     16.897307   :       1.0000
                29     0.000000     14.292755     -9.013109     16.897307   :       1.0000
                30    14.292755      0.000000     -9.013109     16.897307   :       1.0000
shell       9 of total       9 pairs       4
                31    -7.146377      0.000000     16.023305     17.544715   :       1.0000
                32     0.000000     -7.146377     16.023305     17.544715   :       1.0000
                33     0.000000      7.146377     16.023305     17.544715   :       1.0000
                34     7.146377      0.000000     16.023305     17.544715   :       1.0000
center             site_B            number of pairs
    1 [Cu 3d-2]   3 Cu           45
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       7 pairs       4
                 2    -7.146377      0.000000      0.000000      7.146377   :       1.0000
                 3     0.000000     -7.146377      0.000000      7.146377   :       1.0000
                 4     0.000000      7.146377      0.000000      7.146377   :       1.0000
                 5     7.146377      0.000000      0.000000      7.146377   :       1.0000
shell       3 of total       7 pairs       4
                 6    -7.146377     -7.146377      0.000000     10.106504   :       1.0000
                 7    -7.146377      7.146377      0.000000     10.106504   :       1.0000
                 8     7.146377     -7.146377      0.000000     10.106504   :       1.0000
                 9     7.146377      7.146377      0.000000     10.106504   :       1.0000
shell       4 of total       7 pairs       8
                10    -3.573189     -3.573189    -12.518207     13.499662   :       1.0000
                11    -3.573189     -3.573189     12.518207     13.499662   :       1.0000
                12    -3.573189      3.573189    -12.518207     13.499662   :       1.0000
                13    -3.573189      3.573189     12.518207     13.499662   :       1.0000
                14     3.573189     -3.573189    -12.518207     13.499662   :       1.0000
                15     3.573189     -3.573189     12.518207     13.499662   :       1.0000
                16     3.573189      3.573189    -12.518207     13.499662   :       1.0000
                17     3.573189      3.573189     12.518207     13.499662   :       1.0000
shell       5 of total       7 pairs       4
                18   -14.292755      0.000000      0.000000     14.292755   :       1.0000
                19     0.000000    -14.292755      0.000000     14.292755   :       1.0000
                20     0.000000     14.292755      0.000000     14.292755   :       1.0000
                21    14.292755      0.000000      0.000000     14.292755   :       1.0000
shell       6 of total       7 pairs       8
                22   -14.292755     -7.146377      0.000000     15.979785   :       1.0000
                23   -14.292755      7.146377      0.000000     15.979785   :       1.0000
                24    -7.146377    -14.292755      0.000000     15.979785   :       1.0000
                25    -7.146377     14.292755      0.000000     15.979785   :       1.0000
                26     7.146377    -14.292755      0.000000     15.979785   :       1.0000
                27     7.146377     14.292755      0.000000     15.979785   :       1.0000
                28    14.292755     -7.146377      0.000000     15.979785   :       1.0000
                29    14.292755      7.146377      0.000000     15.979785   :       1.0000
shell       7 of total       7 pairs      16
                30   -10.719566     -3.573189    -12.518207     16.863638   :       1.0000
                31   -10.719566     -3.573189     12.518207     16.863638   :       1.0000
                32   -10.719566      3.573189    -12.518207     16.863638   :       1.0000
                33   -10.719566      3.573189     12.518207     16.863638   :       1.0000
                34    -3.573189    -10.719566    -12.518207     16.863638   :       1.0000
                35    -3.573189    -10.719566     12.518207     16.863638   :       1.0000
                36    -3.573189     10.719566    -12.518207     16.863638   :       1.0000
                37    -3.573189     10.719566     12.518207     16.863638   :       1.0000
                38     3.573189    -10.719566    -12.518207     16.863638   :       1.0000
                39     3.573189    -10.719566     12.518207     16.863638   :       1.0000
                40     3.573189     10.719566    -12.518207     16.863638   :       1.0000
                41     3.573189     10.719566     12.518207     16.863638   :       1.0000
                42    10.719566     -3.573189    -12.518207     16.863638   :       1.0000
                43    10.719566     -3.573189     12.518207     16.863638   :       1.0000
                44    10.719566      3.573189    -12.518207     16.863638   :       1.0000
                45    10.719566      3.573189     12.518207     16.863638   :       1.0000
center             site_B            number of pairs
    1 [Cu 3d-2]   4 O            46
               no        px            py            pz           |p|               weight
max shells:      10
shell       1 of total      10 pairs       2
                 1     0.000000     -3.573189      0.000000      3.573189   :       1.0000
                 2     0.000000      3.573189      0.000000      3.573189   :       1.0000
shell       2 of total      10 pairs       4
                 3    -7.146377     -3.573189      0.000000      7.989893   :       1.0000
                 4    -7.146377      3.573189      0.000000      7.989893   :       1.0000
                 5     7.146377     -3.573189      0.000000      7.989893   :       1.0000
                 6     7.146377      3.573189      0.000000      7.989893   :       1.0000
shell       3 of total      10 pairs       2
                 7     0.000000    -10.719566      0.000000     10.719566   :       1.0000
                 8     0.000000     10.719566      0.000000     10.719566   :       1.0000
shell       4 of total      10 pairs       4
                 9    -7.146377    -10.719566      0.000000     12.883315   :       1.0000
                10    -7.146377     10.719566      0.000000     12.883315   :       1.0000
                11     7.146377    -10.719566      0.000000     12.883315   :       1.0000
                12     7.146377     10.719566      0.000000     12.883315   :       1.0000
shell       5 of total      10 pairs       4
                13    -3.573189      0.000000    -12.518207     13.018187   :       1.0000
                14    -3.573189      0.000000     12.518207     13.018187   :       1.0000
                15     3.573189      0.000000    -12.518207     13.018187   :       1.0000
                16     3.573189      0.000000     12.518207     13.018187   :       1.0000
shell       6 of total      10 pairs       4
                17   -14.292755     -3.573189      0.000000     14.732634   :       1.0000
                18   -14.292755      3.573189      0.000000     14.732634   :       1.0000
                19    14.292755     -3.573189      0.000000     14.732634   :       1.0000
                20    14.292755      3.573189      0.000000     14.732634   :       1.0000
shell       7 of total      10 pairs       8
                21    -3.573189     -7.146377    -12.518207     14.850720   :       1.0000
                22    -3.573189     -7.146377     12.518207     14.850720   :       1.0000
                23    -3.573189      7.146377    -12.518207     14.850720   :       1.0000
                24    -3.573189      7.146377     12.518207     14.850720   :       1.0000
                25     3.573189     -7.146377    -12.518207     14.850720   :       1.0000
                26     3.573189     -7.146377     12.518207     14.850720   :       1.0000
                27     3.573189      7.146377    -12.518207     14.850720   :       1.0000
                28     3.573189      7.146377     12.518207     14.850720   :       1.0000
shell       8 of total      10 pairs       4
                29   -10.719566      0.000000    -12.518207     16.480734   :       1.0000
                30   -10.719566      0.000000     12.518207     16.480734   :       1.0000
                31    10.719566      0.000000    -12.518207     16.480734   :       1.0000
                32    10.719566      0.000000     12.518207     16.480734   :       1.0000
shell       9 of total      10 pairs       6
                33   -14.292755    -10.719566      0.000000     17.865943   :       1.0000
                34   -14.292755     10.719566      0.000000     17.865943   :       1.0000
                35     0.000000    -17.865943      0.000000     17.865943   :       1.0000
                36     0.000000     17.865943      0.000000     17.865943   :       1.0000
                37    14.292755    -10.719566      0.000000     17.865943   :       1.0000
                38    14.292755     10.719566      0.000000     17.865943   :       1.0000
shell      10 of total      10 pairs       8
                39   -10.719566     -7.146377    -12.518207     17.963444   :       1.0000
                40   -10.719566     -7.146377     12.518207     17.963444   :       1.0000
                41   -10.719566      7.146377    -12.518207     17.963444   :       1.0000
                42   -10.719566      7.146377     12.518207     17.963444   :       1.0000
                43    10.719566     -7.146377    -12.518207     17.963444   :       1.0000
                44    10.719566     -7.146377     12.518207     17.963444   :       1.0000
                45    10.719566      7.146377    -12.518207     17.963444   :       1.0000
                46    10.719566      7.146377     12.518207     17.963444   :       1.0000
center             site_B            number of pairs
    1 [Cu 3d-2]   5 O            46
               no        px            py            pz           |p|               weight
max shells:      10
shell       1 of total      10 pairs       2
                 1    -3.573189      0.000000      0.000000      3.573189   :       1.0000
                 2     3.573189      0.000000      0.000000      3.573189   :       1.0000
shell       2 of total      10 pairs       4
                 3    -3.573189     -7.146377      0.000000      7.989893   :       1.0000
                 4    -3.573189      7.146377      0.000000      7.989893   :       1.0000
                 5     3.573189     -7.146377      0.000000      7.989893   :       1.0000
                 6     3.573189      7.146377      0.000000      7.989893   :       1.0000
shell       3 of total      10 pairs       2
                 7   -10.719566      0.000000      0.000000     10.719566   :       1.0000
                 8    10.719566      0.000000      0.000000     10.719566   :       1.0000
shell       4 of total      10 pairs       4
                 9   -10.719566     -7.146377      0.000000     12.883315   :       1.0000
                10   -10.719566      7.146377      0.000000     12.883315   :       1.0000
                11    10.719566     -7.146377      0.000000     12.883315   :       1.0000
                12    10.719566      7.146377      0.000000     12.883315   :       1.0000
shell       5 of total      10 pairs       4
                13     0.000000     -3.573189    -12.518207     13.018187   :       1.0000
                14     0.000000     -3.573189     12.518207     13.018187   :       1.0000
                15     0.000000      3.573189    -12.518207     13.018187   :       1.0000
                16     0.000000      3.573189     12.518207     13.018187   :       1.0000
shell       6 of total      10 pairs       4
                17    -3.573189    -14.292755      0.000000     14.732634   :       1.0000
                18    -3.573189     14.292755      0.000000     14.732634   :       1.0000
                19     3.573189    -14.292755      0.000000     14.732634   :       1.0000
                20     3.573189     14.292755      0.000000     14.732634   :       1.0000
shell       7 of total      10 pairs       8
                21    -7.146377     -3.573189    -12.518207     14.850720   :       1.0000
                22    -7.146377     -3.573189     12.518207     14.850720   :       1.0000
                23    -7.146377      3.573189    -12.518207     14.850720   :       1.0000
                24    -7.146377      3.573189     12.518207     14.850720   :       1.0000
                25     7.146377     -3.573189    -12.518207     14.850720   :       1.0000
                26     7.146377     -3.573189     12.518207     14.850720   :       1.0000
                27     7.146377      3.573189    -12.518207     14.850720   :       1.0000
                28     7.146377      3.573189     12.518207     14.850720   :       1.0000
shell       8 of total      10 pairs       4
                29    -0.000000    -10.719566    -12.518207     16.480734   :       1.0000
                30     0.000000    -10.719566     12.518207     16.480734   :       1.0000
                31     0.000000     10.719566    -12.518207     16.480734   :       1.0000
                32     0.000000     10.719566     12.518207     16.480734   :       1.0000
shell       9 of total      10 pairs       6
                33   -17.865943      0.000000      0.000000     17.865943   :       1.0000
                34   -10.719566    -14.292755      0.000000     17.865943   :       1.0000
                35   -10.719566     14.292755      0.000000     17.865943   :       1.0000
                36    10.719566    -14.292755      0.000000     17.865943   :       1.0000
                37    10.719566     14.292755      0.000000     17.865943   :       1.0000
                38    17.865943      0.000000      0.000000     17.865943   :       1.0000
shell      10 of total      10 pairs       8
                39    -7.146377    -10.719566    -12.518207     17.963444   :       1.0000
                40    -7.146377    -10.719566     12.518207     17.963444   :       1.0000
                41    -7.146377     10.719566    -12.518207     17.963444   :       1.0000
                42    -7.146377     10.719566     12.518207     17.963444   :       1.0000
                43     7.146377    -10.719566    -12.518207     17.963444   :       1.0000
                44     7.146377    -10.719566     12.518207     17.963444   :       1.0000
                45     7.146377     10.719566    -12.518207     17.963444   :       1.0000
                46     7.146377     10.719566     12.518207     17.963444   :       1.0000
center             site_B            number of pairs
    1 [Cu 3d-2]   6 O            41
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      0.000000      4.566642      4.566642   :       1.0000
shell       2 of total       9 pairs       4
                 2    -7.146377      0.000000      4.566642      8.480857   :       1.0000
                 3     0.000000     -7.146377      4.566642      8.480857   :       1.0000
                 4     0.000000      7.146377      4.566642      8.480857   :       1.0000
                 5     7.146377      0.000000      4.566642      8.480857   :       1.0000
shell       3 of total       9 pairs       4
                 6    -3.573189     -3.573189     -7.951565      9.421398   :       1.0000
                 7    -3.573189      3.573189     -7.951565      9.421398   :       1.0000
                 8     3.573189     -3.573189     -7.951565      9.421398   :       1.0000
                 9     3.573189      3.573189     -7.951565      9.421398   :       1.0000
shell       4 of total       9 pairs       4
                10    -7.146377     -7.146377      4.566642     11.090340   :       1.0000
                11    -7.146377      7.146377      4.566642     11.090340   :       1.0000
                12     7.146377     -7.146377      4.566642     11.090340   :       1.0000
                13     7.146377      7.146377      4.566642     11.090340   :       1.0000
shell       5 of total       9 pairs       8
                14   -10.719566     -3.573189     -7.951565     13.816807   :       1.0000
                15   -10.719566      3.573189     -7.951565     13.816807   :       1.0000
                16    -3.573189    -10.719566     -7.951565     13.816807   :       1.0000
                17    -3.573189     10.719566     -7.951565     13.816807   :       1.0000
                18     3.573189    -10.719566     -7.951565     13.816807   :       1.0000
                19     3.573189     10.719566     -7.951565     13.816807   :       1.0000
                20    10.719566     -3.573189     -7.951565     13.816807   :       1.0000
                21    10.719566      3.573189     -7.951565     13.816807   :       1.0000
shell       6 of total       9 pairs       4
                22   -14.292755      0.000000      4.566642     15.004568   :       1.0000
                23     0.000000    -14.292755      4.566642     15.004568   :       1.0000
                24     0.000000     14.292755      4.566642     15.004568   :       1.0000
                25    14.292755      0.000000      4.566642     15.004568   :       1.0000
shell       7 of total       9 pairs       8
                26   -14.292755     -7.146377      4.566642     16.619499   :       1.0000
                27   -14.292755      7.146377      4.566642     16.619499   :       1.0000
                28    -7.146377    -14.292755      4.566642     16.619499   :       1.0000
                29    -7.146377     14.292755      4.566642     16.619499   :       1.0000
                30     7.146377    -14.292755      4.566642     16.619499   :       1.0000
                31     7.146377     14.292755      4.566642     16.619499   :       1.0000
                32    14.292755     -7.146377      4.566642     16.619499   :       1.0000
                33    14.292755      7.146377      4.566642     16.619499   :       1.0000
shell       8 of total       9 pairs       4
                34   -10.719566    -10.719566     -7.951565     17.118574   :       1.0000
                35   -10.719566     10.719566     -7.951565     17.118574   :       1.0000
                36    10.719566    -10.719566     -7.951565     17.118574   :       1.0000
                37    10.719566     10.719566     -7.951565     17.118574   :       1.0000
shell       9 of total       9 pairs       4
                38    -3.573189     -3.573189     17.084849     17.816493   :       1.0000
                39    -3.573189      3.573189     17.084849     17.816493   :       1.0000
                40     3.573189     -3.573189     17.084849     17.816493   :       1.0000
                41     3.573189      3.573189     17.084849     17.816493   :       1.0000
center             site_B            number of pairs
    1 [Cu 3d-2]   7 O            41
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      0.000000     -4.566642      4.566642   :       1.0000
shell       2 of total       9 pairs       4
                 2    -7.146377      0.000000     -4.566642      8.480857   :       1.0000
                 3     0.000000     -7.146377     -4.566642      8.480857   :       1.0000
                 4     0.000000      7.146377     -4.566642      8.480857   :       1.0000
                 5     7.146377      0.000000     -4.566642      8.480857   :       1.0000
shell       3 of total       9 pairs       4
                 6    -3.573189     -3.573189      7.951565      9.421398   :       1.0000
                 7    -3.573189      3.573189      7.951565      9.421398   :       1.0000
                 8     3.573189     -3.573189      7.951565      9.421398   :       1.0000
                 9     3.573189      3.573189      7.951565      9.421398   :       1.0000
shell       4 of total       9 pairs       4
                10    -7.146377     -7.146377     -4.566642     11.090340   :       1.0000
                11    -7.146377      7.146377     -4.566642     11.090340   :       1.0000
                12     7.146377     -7.146377     -4.566642     11.090340   :       1.0000
                13     7.146377      7.146377     -4.566642     11.090340   :       1.0000
shell       5 of total       9 pairs       8
                14   -10.719566     -3.573189      7.951565     13.816807   :       1.0000
                15   -10.719566      3.573189      7.951565     13.816807   :       1.0000
                16    -3.573189    -10.719566      7.951565     13.816807   :       1.0000
                17    -3.573189     10.719566      7.951565     13.816807   :       1.0000
                18     3.573189    -10.719566      7.951565     13.816807   :       1.0000
                19     3.573189     10.719566      7.951565     13.816807   :       1.0000
                20    10.719566     -3.573189      7.951565     13.816807   :       1.0000
                21    10.719566      3.573189      7.951565     13.816807   :       1.0000
shell       6 of total       9 pairs       4
                22   -14.292755      0.000000     -4.566642     15.004568   :       1.0000
                23     0.000000    -14.292755     -4.566642     15.004568   :       1.0000
                24     0.000000     14.292755     -4.566642     15.004568   :       1.0000
                25    14.292755      0.000000     -4.566642     15.004568   :       1.0000
shell       7 of total       9 pairs       8
                26   -14.292755     -7.146377     -4.566642     16.619499   :       1.0000
                27   -14.292755      7.146377     -4.566642     16.619499   :       1.0000
                28    -7.146377    -14.292755     -4.566642     16.619499   :       1.0000
                29    -7.146377     14.292755     -4.566642     16.619499   :       1.0000
                30     7.146377    -14.292755     -4.566642     16.619499   :       1.0000
                31     7.146377     14.292755     -4.566642     16.619499   :       1.0000
                32    14.292755     -7.146377     -4.566642     16.619499   :       1.0000
                33    14.292755      7.146377     -4.566642     16.619499   :       1.0000
shell       8 of total       9 pairs       4
                34   -10.719566    -10.719566      7.951565     17.118574   :       1.0000
                35   -10.719566     10.719566      7.951565     17.118574   :       1.0000
                36    10.719566    -10.719566      7.951565     17.118574   :       1.0000
                37    10.719566     10.719566      7.951565     17.118574   :       1.0000
shell       9 of total       9 pairs       4
                38    -3.573189     -3.573189    -17.084849     17.816493   :       1.0000
                39    -3.573189      3.573189    -17.084849     17.816493   :       1.0000
                40     3.573189     -3.573189    -17.084849     17.816493   :       1.0000
                41     3.573189      3.573189    -17.084849     17.816493   :       1.0000
center             site_B            number of pairs
    2 [O 2p-1]   1 La           38
               no        px            py            pz           |p|               weight
max shells:      12
shell       1 of total      12 pairs       2
                 1    -3.573189      0.000000     -3.505098      5.005336   :       1.0000
                 2     3.573189      0.000000     -3.505098      5.005336   :       1.0000
shell       2 of total      12 pairs       4
                 3    -3.573189     -7.146377     -3.505098      8.724912   :       1.0000
                 4    -3.573189      7.146377     -3.505098      8.724912   :       1.0000
                 5     3.573189     -7.146377     -3.505098      8.724912   :       1.0000
                 6     3.573189      7.146377     -3.505098      8.724912   :       1.0000
shell       3 of total      12 pairs       2
                 7     0.000000     -3.573189      9.013109      9.695556   :       1.0000
                 8     0.000000      3.573189      9.013109      9.695556   :       1.0000
shell       4 of total      12 pairs       2
                 9   -10.719566      0.000000     -3.505098     11.278067   :       1.0000
                10    10.719566      0.000000     -3.505098     11.278067   :       1.0000
shell       5 of total      12 pairs       4
                11    -7.146377     -3.573189      9.013109     12.044689   :       1.0000
                12    -7.146377      3.573189      9.013109     12.044689   :       1.0000
                13     7.146377     -3.573189      9.013109     12.044689   :       1.0000
                14     7.146377      3.573189      9.013109     12.044689   :       1.0000
shell       6 of total      12 pairs       4
                15   -10.719566     -7.146377     -3.505098     13.351611   :       1.0000
                16   -10.719566      7.146377     -3.505098     13.351611   :       1.0000
                17    10.719566     -7.146377     -3.505098     13.351611   :       1.0000
                18    10.719566      7.146377     -3.505098     13.351611   :       1.0000
shell       7 of total      12 pairs       2
                19     0.000000    -10.719566      9.013109     14.005186   :       1.0000
                20     0.000000     10.719566      9.013109     14.005186   :       1.0000
shell       8 of total      12 pairs       4
                21    -3.573189    -14.292755     -3.505098     15.143851   :       1.0000
                22    -3.573189     14.292755     -3.505098     15.143851   :       1.0000
                23     3.573189    -14.292755     -3.505098     15.143851   :       1.0000
                24     3.573189     14.292755     -3.505098     15.143851   :       1.0000
shell       9 of total      12 pairs       4
                25    -7.146377    -10.719566      9.013109     15.723102   :       1.0000
                26    -7.146377     10.719566      9.013109     15.723102   :       1.0000
                27     7.146377    -10.719566      9.013109     15.723102   :       1.0000
                28     7.146377     10.719566      9.013109     15.723102   :       1.0000
shell      10 of total      12 pairs       2
                29     0.000000     -3.573189    -16.023305     16.416881   :       1.0000
                30     0.000000      3.573189    -16.023305     16.416881   :       1.0000
shell      11 of total      12 pairs       4
                31   -14.292755     -3.573189      9.013109     17.270977   :       1.0000
                32   -14.292755      3.573189      9.013109     17.270977   :       1.0000
                33    14.292755     -3.573189      9.013109     17.270977   :       1.0000
                34    14.292755      3.573189      9.013109     17.270977   :       1.0000
shell      12 of total      12 pairs       4
                35    -7.146377     -3.573189    -16.023305     17.904879   :       1.0000
                36    -7.146377      3.573189    -16.023305     17.904879   :       1.0000
                37     7.146377     -3.573189    -16.023305     17.904879   :       1.0000
                38     7.146377      3.573189    -16.023305     17.904879   :       1.0000
center             site_B            number of pairs
    2 [O 2p-1]   2 La           38
               no        px            py            pz           |p|               weight
max shells:      12
shell       1 of total      12 pairs       2
                 1    -3.573189      0.000000      3.505098      5.005336   :       1.0000
                 2     3.573189      0.000000      3.505098      5.005336   :       1.0000
shell       2 of total      12 pairs       4
                 3    -3.573189     -7.146377      3.505098      8.724912   :       1.0000
                 4    -3.573189      7.146377      3.505098      8.724912   :       1.0000
                 5     3.573189     -7.146377      3.505098      8.724912   :       1.0000
                 6     3.573189      7.146377      3.505098      8.724912   :       1.0000
shell       3 of total      12 pairs       2
                 7     0.000000     -3.573189     -9.013109      9.695556   :       1.0000
                 8     0.000000      3.573189     -9.013109      9.695556   :       1.0000
shell       4 of total      12 pairs       2
                 9   -10.719566      0.000000      3.505098     11.278067   :       1.0000
                10    10.719566      0.000000      3.505098     11.278067   :       1.0000
shell       5 of total      12 pairs       4
                11    -7.146377     -3.573189     -9.013109     12.044689   :       1.0000
                12    -7.146377      3.573189     -9.013109     12.044689   :       1.0000
                13     7.146377     -3.573189     -9.013109     12.044689   :       1.0000
                14     7.146377      3.573189     -9.013109     12.044689   :       1.0000
shell       6 of total      12 pairs       4
                15   -10.719566     -7.146377      3.505098     13.351611   :       1.0000
                16   -10.719566      7.146377      3.505098     13.351611   :       1.0000
                17    10.719566     -7.146377      3.505098     13.351611   :       1.0000
                18    10.719566      7.146377      3.505098     13.351611   :       1.0000
shell       7 of total      12 pairs       2
                19     0.000000    -10.719566     -9.013109     14.005186   :       1.0000
                20     0.000000     10.719566     -9.013109     14.005186   :       1.0000
shell       8 of total      12 pairs       4
                21    -3.573189    -14.292755      3.505098     15.143851   :       1.0000
                22    -3.573189     14.292755      3.505098     15.143851   :       1.0000
                23     3.573189    -14.292755      3.505098     15.143851   :       1.0000
                24     3.573189     14.292755      3.505098     15.143851   :       1.0000
shell       9 of total      12 pairs       4
                25    -7.146377    -10.719566     -9.013109     15.723102   :       1.0000
                26    -7.146377     10.719566     -9.013109     15.723102   :       1.0000
                27     7.146377    -10.719566     -9.013109     15.723102   :       1.0000
                28     7.146377     10.719566     -9.013109     15.723102   :       1.0000
shell      10 of total      12 pairs       2
                29     0.000000     -3.573189     16.023305     16.416881   :       1.0000
                30     0.000000      3.573189     16.023305     16.416881   :       1.0000
shell      11 of total      12 pairs       4
                31   -14.292755     -3.573189     -9.013109     17.270977   :       1.0000
                32   -14.292755      3.573189     -9.013109     17.270977   :       1.0000
                33    14.292755     -3.573189     -9.013109     17.270977   :       1.0000
                34    14.292755      3.573189     -9.013109     17.270977   :       1.0000
shell      12 of total      12 pairs       4
                35    -7.146377     -3.573189     16.023305     17.904879   :       1.0000
                36    -7.146377      3.573189     16.023305     17.904879   :       1.0000
                37     7.146377     -3.573189     16.023305     17.904879   :       1.0000
                38     7.146377      3.573189     16.023305     17.904879   :       1.0000
center             site_B            number of pairs
    2 [O 2p-1]   3 Cu           46
               no        px            py            pz           |p|               weight
max shells:      10
shell       1 of total      10 pairs       2
                 1     0.000000     -3.573189      0.000000      3.573189   :       1.0000
                 2     0.000000      3.573189      0.000000      3.573189   :       1.0000
shell       2 of total      10 pairs       4
                 3    -7.146377     -3.573189      0.000000      7.989893   :       1.0000
                 4    -7.146377      3.573189      0.000000      7.989893   :       1.0000
                 5     7.146377     -3.573189      0.000000      7.989893   :       1.0000
                 6     7.146377      3.573189      0.000000      7.989893   :       1.0000
shell       3 of total      10 pairs       2
                 7     0.000000    -10.719566      0.000000     10.719566   :       1.0000
                 8     0.000000     10.719566      0.000000     10.719566   :       1.0000
shell       4 of total      10 pairs       4
                 9    -7.146377    -10.719566      0.000000     12.883315   :       1.0000
                10    -7.146377     10.719566      0.000000     12.883315   :       1.0000
                11     7.146377    -10.719566      0.000000     12.883315   :       1.0000
                12     7.146377     10.719566      0.000000     12.883315   :       1.0000
shell       5 of total      10 pairs       4
                13    -3.573189      0.000000    -12.518207     13.018187   :       1.0000
                14    -3.573189      0.000000     12.518207     13.018187   :       1.0000
                15     3.573189      0.000000    -12.518207     13.018187   :       1.0000
                16     3.573189      0.000000     12.518207     13.018187   :       1.0000
shell       6 of total      10 pairs       4
                17   -14.292755     -3.573189      0.000000     14.732634   :       1.0000
                18   -14.292755      3.573189      0.000000     14.732634   :       1.0000
                19    14.292755     -3.573189      0.000000     14.732634   :       1.0000
                20    14.292755      3.573189      0.000000     14.732634   :       1.0000
shell       7 of total      10 pairs       8
                21    -3.573189     -7.146377    -12.518207     14.850720   :       1.0000
                22    -3.573189     -7.146377     12.518207     14.850720   :       1.0000
                23    -3.573189      7.146377    -12.518207     14.850720   :       1.0000
                24    -3.573189      7.146377     12.518207     14.850720   :       1.0000
                25     3.573189     -7.146377    -12.518207     14.850720   :       1.0000
                26     3.573189     -7.146377     12.518207     14.850720   :       1.0000
                27     3.573189      7.146377    -12.518207     14.850720   :       1.0000
                28     3.573189      7.146377     12.518207     14.850720   :       1.0000
shell       8 of total      10 pairs       4
                29   -10.719566      0.000000    -12.518207     16.480734   :       1.0000
                30   -10.719566      0.000000     12.518207     16.480734   :       1.0000
                31    10.719566      0.000000    -12.518207     16.480734   :       1.0000
                32    10.719566      0.000000     12.518207     16.480734   :       1.0000
shell       9 of total      10 pairs       6
                33   -14.292755    -10.719566      0.000000     17.865943   :       1.0000
                34   -14.292755     10.719566      0.000000     17.865943   :       1.0000
                35     0.000000    -17.865943      0.000000     17.865943   :       1.0000
                36     0.000000     17.865943      0.000000     17.865943   :       1.0000
                37    14.292755    -10.719566      0.000000     17.865943   :       1.0000
                38    14.292755     10.719566      0.000000     17.865943   :       1.0000
shell      10 of total      10 pairs       8
                39   -10.719566     -7.146377    -12.518207     17.963444   :       1.0000
                40   -10.719566     -7.146377     12.518207     17.963444   :       1.0000
                41   -10.719566      7.146377    -12.518207     17.963444   :       1.0000
                42   -10.719566      7.146377     12.518207     17.963444   :       1.0000
                43    10.719566     -7.146377    -12.518207     17.963444   :       1.0000
                44    10.719566     -7.146377     12.518207     17.963444   :       1.0000
                45    10.719566      7.146377    -12.518207     17.963444   :       1.0000
                46    10.719566      7.146377     12.518207     17.963444   :       1.0000
center             site_B            number of pairs
    2 [O 2p-1]   4 O            45
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       7 pairs       4
                 2    -7.146377      0.000000      0.000000      7.146377   :       1.0000
                 3     0.000000     -7.146377      0.000000      7.146377   :       1.0000
                 4     0.000000      7.146377      0.000000      7.146377   :       1.0000
                 5     7.146377      0.000000      0.000000      7.146377   :       1.0000
shell       3 of total       7 pairs       4
                 6    -7.146377     -7.146377      0.000000     10.106504   :       1.0000
                 7    -7.146377      7.146377      0.000000     10.106504   :       1.0000
                 8     7.146377     -7.146377      0.000000     10.106504   :       1.0000
                 9     7.146377      7.146377      0.000000     10.106504   :       1.0000
shell       4 of total       7 pairs       8
                10    -3.573189     -3.573189    -12.518207     13.499662   :       1.0000
                11    -3.573189     -3.573189     12.518207     13.499662   :       1.0000
                12    -3.573189      3.573189    -12.518207     13.499662   :       1.0000
                13    -3.573189      3.573189     12.518207     13.499662   :       1.0000
                14     3.573189     -3.573189    -12.518207     13.499662   :       1.0000
                15     3.573189     -3.573189     12.518207     13.499662   :       1.0000
                16     3.573189      3.573189    -12.518207     13.499662   :       1.0000
                17     3.573189      3.573189     12.518207     13.499662   :       1.0000
shell       5 of total       7 pairs       4
                18   -14.292755      0.000000      0.000000     14.292755   :       1.0000
                19     0.000000    -14.292755      0.000000     14.292755   :       1.0000
                20     0.000000     14.292755      0.000000     14.292755   :       1.0000
                21    14.292755      0.000000      0.000000     14.292755   :       1.0000
shell       6 of total       7 pairs       8
                22   -14.292755     -7.146377      0.000000     15.979785   :       1.0000
                23   -14.292755      7.146377      0.000000     15.979785   :       1.0000
                24    -7.146377    -14.292755      0.000000     15.979785   :       1.0000
                25    -7.146377     14.292755      0.000000     15.979785   :       1.0000
                26     7.146377    -14.292755      0.000000     15.979785   :       1.0000
                27     7.146377     14.292755      0.000000     15.979785   :       1.0000
                28    14.292755     -7.146377      0.000000     15.979785   :       1.0000
                29    14.292755      7.146377      0.000000     15.979785   :       1.0000
shell       7 of total       7 pairs      16
                30   -10.719566     -3.573189    -12.518207     16.863638   :       1.0000
                31   -10.719566     -3.573189     12.518207     16.863638   :       1.0000
                32   -10.719566      3.573189    -12.518207     16.863638   :       1.0000
                33   -10.719566      3.573189     12.518207     16.863638   :       1.0000
                34    -3.573189    -10.719566    -12.518207     16.863638   :       1.0000
                35    -3.573189    -10.719566     12.518207     16.863638   :       1.0000
                36    -3.573189     10.719566    -12.518207     16.863638   :       1.0000
                37    -3.573189     10.719566     12.518207     16.863638   :       1.0000
                38     3.573189    -10.719566    -12.518207     16.863638   :       1.0000
                39     3.573189    -10.719566     12.518207     16.863638   :       1.0000
                40     3.573189     10.719566    -12.518207     16.863638   :       1.0000
                41     3.573189     10.719566     12.518207     16.863638   :       1.0000
                42    10.719566     -3.573189    -12.518207     16.863638   :       1.0000
                43    10.719566     -3.573189     12.518207     16.863638   :       1.0000
                44    10.719566      3.573189    -12.518207     16.863638   :       1.0000
                45    10.719566      3.573189     12.518207     16.863638   :       1.0000
center             site_B            number of pairs
    2 [O 2p-1]   5 O            34
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       4
                 1    -3.573189     -3.573189      0.000000      5.053252   :       1.0000
                 2    -3.573189      3.573189      0.000000      5.053252   :       1.0000
                 3     3.573189     -3.573189      0.000000      5.053252   :       1.0000
                 4     3.573189      3.573189      0.000000      5.053252   :       1.0000
shell       2 of total       6 pairs       8
                 5   -10.719566     -3.573189      0.000000     11.299415   :       1.0000
                 6   -10.719566      3.573189      0.000000     11.299415   :       1.0000
                 7    -3.573189    -10.719566      0.000000     11.299415   :       1.0000
                 8    -3.573189     10.719566      0.000000     11.299415   :       1.0000
                 9     3.573189    -10.719566      0.000000     11.299415   :       1.0000
                10     3.573189     10.719566      0.000000     11.299415   :       1.0000
                11    10.719566     -3.573189      0.000000     11.299415   :       1.0000
                12    10.719566      3.573189      0.000000     11.299415   :       1.0000
shell       3 of total       6 pairs       2
                13     0.000000      0.000000    -12.518207     12.518207   :       1.0000
                14     0.000000      0.000000     12.518207     12.518207   :       1.0000
shell       4 of total       6 pairs       8
                15    -7.146377      0.000000    -12.518207     14.414445   :       1.0000
                16    -7.146377      0.000000     12.518207     14.414445   :       1.0000
                17    -0.000000     -7.146377    -12.518207     14.414445   :       1.0000
                18     0.000000     -7.146377     12.518207     14.414445   :       1.0000
                19     0.000000      7.146377    -12.518207     14.414445   :       1.0000
                20     0.000000      7.146377     12.518207     14.414445   :       1.0000
                21     7.146377      0.000000    -12.518207     14.414445   :       1.0000
                22     7.146377      0.000000     12.518207     14.414445   :       1.0000
shell       5 of total       6 pairs       4
                23   -10.719566    -10.719566      0.000000     15.159756   :       1.0000
                24   -10.719566     10.719566      0.000000     15.159756   :       1.0000
                25    10.719566    -10.719566      0.000000     15.159756   :       1.0000
                26    10.719566     10.719566      0.000000     15.159756   :       1.0000
shell       6 of total       6 pairs       8
                27    -7.146377     -7.146377    -12.518207     16.088721   :       1.0000
                28    -7.146377     -7.146377     12.518207     16.088721   :       1.0000
                29    -7.146377      7.146377    -12.518207     16.088721   :       1.0000
                30    -7.146377      7.146377     12.518207     16.088721   :       1.0000
                31     7.146377     -7.146377    -12.518207     16.088721   :       1.0000
                32     7.146377     -7.146377     12.518207     16.088721   :       1.0000
                33     7.146377      7.146377    -12.518207     16.088721   :       1.0000
                34     7.146377      7.146377     12.518207     16.088721   :       1.0000
center             site_B            number of pairs
    2 [O 2p-1]   6 O            34
               no        px            py            pz           |p|               weight
max shells:      11
shell       1 of total      11 pairs       2
                 1     0.000000     -3.573189      4.566642      5.798439   :       1.0000
                 2     0.000000      3.573189      4.566642      5.798439   :       1.0000
shell       2 of total      11 pairs       2
                 3    -3.573189      0.000000     -7.951565      8.717515   :       1.0000
                 4     3.573189      0.000000     -7.951565      8.717515   :       1.0000
shell       3 of total      11 pairs       4
                 5    -7.146377     -3.573189      4.566642      9.202859   :       1.0000
                 6    -7.146377      3.573189      4.566642      9.202859   :       1.0000
                 7     7.146377     -3.573189      4.566642      9.202859   :       1.0000
                 8     7.146377      3.573189      4.566642      9.202859   :       1.0000
shell       4 of total      11 pairs       4
                 9    -3.573189     -7.146377     -7.951565     11.272346   :       1.0000
                10    -3.573189      7.146377     -7.951565     11.272346   :       1.0000
                11     3.573189     -7.146377     -7.951565     11.272346   :       1.0000
                12     3.573189      7.146377     -7.951565     11.272346   :       1.0000
shell       5 of total      11 pairs       2
                13     0.000000    -10.719566      4.566642     11.651751   :       1.0000
                14     0.000000     10.719566      4.566642     11.651751   :       1.0000
shell       6 of total      11 pairs       2
                15   -10.719566      0.000000     -7.951565     13.346778   :       1.0000
                16    10.719566      0.000000     -7.951565     13.346778   :       1.0000
shell       7 of total      11 pairs       4
                17    -7.146377    -10.719566      4.566642     13.668724   :       1.0000
                18    -7.146377     10.719566      4.566642     13.668724   :       1.0000
                19     7.146377    -10.719566      4.566642     13.668724   :       1.0000
                20     7.146377     10.719566      4.566642     13.668724   :       1.0000
shell       8 of total      11 pairs       4
                21   -10.719566     -7.146377     -7.951565     15.139590   :       1.0000
                22   -10.719566      7.146377     -7.951565     15.139590   :       1.0000
                23    10.719566     -7.146377     -7.951565     15.139590   :       1.0000
                24    10.719566      7.146377     -7.951565     15.139590   :       1.0000
shell       9 of total      11 pairs       4
                25   -14.292755     -3.573189      4.566642     15.424161   :       1.0000
                26   -14.292755      3.573189      4.566642     15.424161   :       1.0000
                27    14.292755     -3.573189      4.566642     15.424161   :       1.0000
                28    14.292755      3.573189      4.566642     15.424161   :       1.0000
shell      10 of total      11 pairs       4
                29    -3.573189    -14.292755     -7.951565     16.741502   :       1.0000
                30    -3.573189     14.292755     -7.951565     16.741502   :       1.0000
                31     3.573189    -14.292755     -7.951565     16.741502   :       1.0000
                32     3.573189     14.292755     -7.951565     16.741502   :       1.0000
shell      11 of total      11 pairs       2
                33    -3.573189      0.000000     17.084849     17.454505   :       1.0000
                34     3.573189      0.000000     17.084849     17.454505   :       1.0000
center             site_B            number of pairs
    2 [O 2p-1]   7 O            34
               no        px            py            pz           |p|               weight
max shells:      11
shell       1 of total      11 pairs       2
                 1     0.000000     -3.573189     -4.566642      5.798439   :       1.0000
                 2     0.000000      3.573189     -4.566642      5.798439   :       1.0000
shell       2 of total      11 pairs       2
                 3    -3.573189      0.000000      7.951565      8.717515   :       1.0000
                 4     3.573189      0.000000      7.951565      8.717515   :       1.0000
shell       3 of total      11 pairs       4
                 5    -7.146377     -3.573189     -4.566642      9.202859   :       1.0000
                 6    -7.146377      3.573189     -4.566642      9.202859   :       1.0000
                 7     7.146377     -3.573189     -4.566642      9.202859   :       1.0000
                 8     7.146377      3.573189     -4.566642      9.202859   :       1.0000
shell       4 of total      11 pairs       4
                 9    -3.573189     -7.146377      7.951565     11.272346   :       1.0000
                10    -3.573189      7.146377      7.951565     11.272346   :       1.0000
                11     3.573189     -7.146377      7.951565     11.272346   :       1.0000
                12     3.573189      7.146377      7.951565     11.272346   :       1.0000
shell       5 of total      11 pairs       2
                13     0.000000    -10.719566     -4.566642     11.651751   :       1.0000
                14     0.000000     10.719566     -4.566642     11.651751   :       1.0000
shell       6 of total      11 pairs       2
                15   -10.719566      0.000000      7.951565     13.346778   :       1.0000
                16    10.719566      0.000000      7.951565     13.346778   :       1.0000
shell       7 of total      11 pairs       4
                17    -7.146377    -10.719566     -4.566642     13.668724   :       1.0000
                18    -7.146377     10.719566     -4.566642     13.668724   :       1.0000
                19     7.146377    -10.719566     -4.566642     13.668724   :       1.0000
                20     7.146377     10.719566     -4.566642     13.668724   :       1.0000
shell       8 of total      11 pairs       4
                21   -10.719566     -7.146377      7.951565     15.139590   :       1.0000
                22   -10.719566      7.146377      7.951565     15.139590   :       1.0000
                23    10.719566     -7.146377      7.951565     15.139590   :       1.0000
                24    10.719566      7.146377      7.951565     15.139590   :       1.0000
shell       9 of total      11 pairs       4
                25   -14.292755     -3.573189     -4.566642     15.424161   :       1.0000
                26   -14.292755      3.573189     -4.566642     15.424161   :       1.0000
                27    14.292755     -3.573189     -4.566642     15.424161   :       1.0000
                28    14.292755      3.573189     -4.566642     15.424161   :       1.0000
shell      10 of total      11 pairs       4
                29    -3.573189    -14.292755      7.951565     16.741502   :       1.0000
                30    -3.573189     14.292755      7.951565     16.741502   :       1.0000
                31     3.573189    -14.292755      7.951565     16.741502   :       1.0000
                32     3.573189     14.292755      7.951565     16.741502   :       1.0000
shell      11 of total      11 pairs       2
                33    -3.573189      0.000000    -17.084849     17.454505   :       1.0000
                34     3.573189      0.000000    -17.084849     17.454505   :       1.0000
center             site_B            number of pairs
    3 [O 2p-1]   1 La           38
               no        px            py            pz           |p|               weight
max shells:      12
shell       1 of total      12 pairs       2
                 1     0.000000     -3.573189     -3.505098      5.005336   :       1.0000
                 2     0.000000      3.573189     -3.505098      5.005336   :       1.0000
shell       2 of total      12 pairs       4
                 3    -7.146377     -3.573189     -3.505098      8.724912   :       1.0000
                 4    -7.146377      3.573189     -3.505098      8.724912   :       1.0000
                 5     7.146377     -3.573189     -3.505098      8.724912   :       1.0000
                 6     7.146377      3.573189     -3.505098      8.724912   :       1.0000
shell       3 of total      12 pairs       2
                 7    -3.573189      0.000000      9.013109      9.695556   :       1.0000
                 8     3.573189      0.000000      9.013109      9.695556   :       1.0000
shell       4 of total      12 pairs       2
                 9     0.000000    -10.719566     -3.505098     11.278067   :       1.0000
                10     0.000000     10.719566     -3.505098     11.278067   :       1.0000
shell       5 of total      12 pairs       4
                11    -3.573189     -7.146377      9.013109     12.044689   :       1.0000
                12    -3.573189      7.146377      9.013109     12.044689   :       1.0000
                13     3.573189     -7.146377      9.013109     12.044689   :       1.0000
                14     3.573189      7.146377      9.013109     12.044689   :       1.0000
shell       6 of total      12 pairs       4
                15    -7.146377    -10.719566     -3.505098     13.351611   :       1.0000
                16    -7.146377     10.719566     -3.505098     13.351611   :       1.0000
                17     7.146377    -10.719566     -3.505098     13.351611   :       1.0000
                18     7.146377     10.719566     -3.505098     13.351611   :       1.0000
shell       7 of total      12 pairs       2
                19   -10.719566      0.000000      9.013109     14.005186   :       1.0000
                20    10.719566      0.000000      9.013109     14.005186   :       1.0000
shell       8 of total      12 pairs       4
                21   -14.292755     -3.573189     -3.505098     15.143851   :       1.0000
                22   -14.292755      3.573189     -3.505098     15.143851   :       1.0000
                23    14.292755     -3.573189     -3.505098     15.143851   :       1.0000
                24    14.292755      3.573189     -3.505098     15.143851   :       1.0000
shell       9 of total      12 pairs       4
                25   -10.719566     -7.146377      9.013109     15.723102   :       1.0000
                26   -10.719566      7.146377      9.013109     15.723102   :       1.0000
                27    10.719566     -7.146377      9.013109     15.723102   :       1.0000
                28    10.719566      7.146377      9.013109     15.723102   :       1.0000
shell      10 of total      12 pairs       2
                29    -3.573189      0.000000    -16.023305     16.416881   :       1.0000
                30     3.573189      0.000000    -16.023305     16.416881   :       1.0000
shell      11 of total      12 pairs       4
                31    -3.573189    -14.292755      9.013109     17.270977   :       1.0000
                32    -3.573189     14.292755      9.013109     17.270977   :       1.0000
                33     3.573189    -14.292755      9.013109     17.270977   :       1.0000
                34     3.573189     14.292755      9.013109     17.270977   :       1.0000
shell      12 of total      12 pairs       4
                35    -3.573189     -7.146377    -16.023305     17.904879   :       1.0000
                36    -3.573189      7.146377    -16.023305     17.904879   :       1.0000
                37     3.573189     -7.146377    -16.023305     17.904879   :       1.0000
                38     3.573189      7.146377    -16.023305     17.904879   :       1.0000
center             site_B            number of pairs
    3 [O 2p-1]   2 La           38
               no        px            py            pz           |p|               weight
max shells:      12
shell       1 of total      12 pairs       2
                 1     0.000000     -3.573189      3.505098      5.005336   :       1.0000
                 2     0.000000      3.573189      3.505098      5.005336   :       1.0000
shell       2 of total      12 pairs       4
                 3    -7.146377     -3.573189      3.505098      8.724912   :       1.0000
                 4    -7.146377      3.573189      3.505098      8.724912   :       1.0000
                 5     7.146377     -3.573189      3.505098      8.724912   :       1.0000
                 6     7.146377      3.573189      3.505098      8.724912   :       1.0000
shell       3 of total      12 pairs       2
                 7    -3.573189      0.000000     -9.013109      9.695556   :       1.0000
                 8     3.573189      0.000000     -9.013109      9.695556   :       1.0000
shell       4 of total      12 pairs       2
                 9     0.000000    -10.719566      3.505098     11.278067   :       1.0000
                10     0.000000     10.719566      3.505098     11.278067   :       1.0000
shell       5 of total      12 pairs       4
                11    -3.573189     -7.146377     -9.013109     12.044689   :       1.0000
                12    -3.573189      7.146377     -9.013109     12.044689   :       1.0000
                13     3.573189     -7.146377     -9.013109     12.044689   :       1.0000
                14     3.573189      7.146377     -9.013109     12.044689   :       1.0000
shell       6 of total      12 pairs       4
                15    -7.146377    -10.719566      3.505098     13.351611   :       1.0000
                16    -7.146377     10.719566      3.505098     13.351611   :       1.0000
                17     7.146377    -10.719566      3.505098     13.351611   :       1.0000
                18     7.146377     10.719566      3.505098     13.351611   :       1.0000
shell       7 of total      12 pairs       2
                19   -10.719566      0.000000     -9.013109     14.005186   :       1.0000
                20    10.719566      0.000000     -9.013109     14.005186   :       1.0000
shell       8 of total      12 pairs       4
                21   -14.292755     -3.573189      3.505098     15.143851   :       1.0000
                22   -14.292755      3.573189      3.505098     15.143851   :       1.0000
                23    14.292755     -3.573189      3.505098     15.143851   :       1.0000
                24    14.292755      3.573189      3.505098     15.143851   :       1.0000
shell       9 of total      12 pairs       4
                25   -10.719566     -7.146377     -9.013109     15.723102   :       1.0000
                26   -10.719566      7.146377     -9.013109     15.723102   :       1.0000
                27    10.719566     -7.146377     -9.013109     15.723102   :       1.0000
                28    10.719566      7.146377     -9.013109     15.723102   :       1.0000
shell      10 of total      12 pairs       2
                29    -3.573189      0.000000     16.023305     16.416881   :       1.0000
                30     3.573189      0.000000     16.023305     16.416881   :       1.0000
shell      11 of total      12 pairs       4
                31    -3.573189    -14.292755     -9.013109     17.270977   :       1.0000
                32    -3.573189     14.292755     -9.013109     17.270977   :       1.0000
                33     3.573189    -14.292755     -9.013109     17.270977   :       1.0000
                34     3.573189     14.292755     -9.013109     17.270977   :       1.0000
shell      12 of total      12 pairs       4
                35    -3.573189     -7.146377     16.023305     17.904879   :       1.0000
                36    -3.573189      7.146377     16.023305     17.904879   :       1.0000
                37     3.573189     -7.146377     16.023305     17.904879   :       1.0000
                38     3.573189      7.146377     16.023305     17.904879   :       1.0000
center             site_B            number of pairs
    3 [O 2p-1]   3 Cu           46
               no        px            py            pz           |p|               weight
max shells:      10
shell       1 of total      10 pairs       2
                 1    -3.573189      0.000000      0.000000      3.573189   :       1.0000
                 2     3.573189      0.000000      0.000000      3.573189   :       1.0000
shell       2 of total      10 pairs       4
                 3    -3.573189     -7.146377      0.000000      7.989893   :       1.0000
                 4    -3.573189      7.146377      0.000000      7.989893   :       1.0000
                 5     3.573189     -7.146377      0.000000      7.989893   :       1.0000
                 6     3.573189      7.146377      0.000000      7.989893   :       1.0000
shell       3 of total      10 pairs       2
                 7   -10.719566      0.000000      0.000000     10.719566   :       1.0000
                 8    10.719566      0.000000      0.000000     10.719566   :       1.0000
shell       4 of total      10 pairs       4
                 9   -10.719566     -7.146377      0.000000     12.883315   :       1.0000
                10   -10.719566      7.146377      0.000000     12.883315   :       1.0000
                11    10.719566     -7.146377      0.000000     12.883315   :       1.0000
                12    10.719566      7.146377      0.000000     12.883315   :       1.0000
shell       5 of total      10 pairs       4
                13     0.000000     -3.573189    -12.518207     13.018187   :       1.0000
                14     0.000000     -3.573189     12.518207     13.018187   :       1.0000
                15     0.000000      3.573189    -12.518207     13.018187   :       1.0000
                16     0.000000      3.573189     12.518207     13.018187   :       1.0000
shell       6 of total      10 pairs       4
                17    -3.573189    -14.292755      0.000000     14.732634   :       1.0000
                18    -3.573189     14.292755      0.000000     14.732634   :       1.0000
                19     3.573189    -14.292755      0.000000     14.732634   :       1.0000
                20     3.573189     14.292755      0.000000     14.732634   :       1.0000
shell       7 of total      10 pairs       8
                21    -7.146377     -3.573189    -12.518207     14.850720   :       1.0000
                22    -7.146377     -3.573189     12.518207     14.850720   :       1.0000
                23    -7.146377      3.573189    -12.518207     14.850720   :       1.0000
                24    -7.146377      3.573189     12.518207     14.850720   :       1.0000
                25     7.146377     -3.573189    -12.518207     14.850720   :       1.0000
                26     7.146377     -3.573189     12.518207     14.850720   :       1.0000
                27     7.146377      3.573189    -12.518207     14.850720   :       1.0000
                28     7.146377      3.573189     12.518207     14.850720   :       1.0000
shell       8 of total      10 pairs       4
                29     0.000000    -10.719566    -12.518207     16.480734   :       1.0000
                30     0.000000    -10.719566     12.518207     16.480734   :       1.0000
                31     0.000000     10.719566    -12.518207     16.480734   :       1.0000
                32     0.000000     10.719566     12.518207     16.480734   :       1.0000
shell       9 of total      10 pairs       6
                33   -17.865943      0.000000      0.000000     17.865943   :       1.0000
                34   -10.719566    -14.292755      0.000000     17.865943   :       1.0000
                35   -10.719566     14.292755      0.000000     17.865943   :       1.0000
                36    10.719566    -14.292755      0.000000     17.865943   :       1.0000
                37    10.719566     14.292755      0.000000     17.865943   :       1.0000
                38    17.865943      0.000000      0.000000     17.865943   :       1.0000
shell      10 of total      10 pairs       8
                39    -7.146377    -10.719566    -12.518207     17.963444   :       1.0000
                40    -7.146377    -10.719566     12.518207     17.963444   :       1.0000
                41    -7.146377     10.719566    -12.518207     17.963444   :       1.0000
                42    -7.146377     10.719566     12.518207     17.963444   :       1.0000
                43     7.146377    -10.719566    -12.518207     17.963444   :       1.0000
                44     7.146377    -10.719566     12.518207     17.963444   :       1.0000
                45     7.146377     10.719566    -12.518207     17.963444   :       1.0000
                46     7.146377     10.719566     12.518207     17.963444   :       1.0000
center             site_B            number of pairs
    3 [O 2p-1]   4 O            34
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       4
                 1    -3.573189     -3.573189      0.000000      5.053252   :       1.0000
                 2    -3.573189      3.573189      0.000000      5.053252   :       1.0000
                 3     3.573189     -3.573189      0.000000      5.053252   :       1.0000
                 4     3.573189      3.573189      0.000000      5.053252   :       1.0000
shell       2 of total       6 pairs       8
                 5   -10.719566     -3.573189      0.000000     11.299415   :       1.0000
                 6   -10.719566      3.573189      0.000000     11.299415   :       1.0000
                 7    -3.573189    -10.719566      0.000000     11.299415   :       1.0000
                 8    -3.573189     10.719566      0.000000     11.299415   :       1.0000
                 9     3.573189    -10.719566      0.000000     11.299415   :       1.0000
                10     3.573189     10.719566      0.000000     11.299415   :       1.0000
                11    10.719566     -3.573189      0.000000     11.299415   :       1.0000
                12    10.719566      3.573189      0.000000     11.299415   :       1.0000
shell       3 of total       6 pairs       2
                13     0.000000      0.000000    -12.518207     12.518207   :       1.0000
                14     0.000000      0.000000     12.518207     12.518207   :       1.0000
shell       4 of total       6 pairs       8
                15    -7.146377      0.000000    -12.518207     14.414445   :       1.0000
                16    -7.146377      0.000000     12.518207     14.414445   :       1.0000
                17     0.000000     -7.146377    -12.518207     14.414445   :       1.0000
                18     0.000000     -7.146377     12.518207     14.414445   :       1.0000
                19     0.000000      7.146377    -12.518207     14.414445   :       1.0000
                20     0.000000      7.146377     12.518207     14.414445   :       1.0000
                21     7.146377      0.000000    -12.518207     14.414445   :       1.0000
                22     7.146377      0.000000     12.518207     14.414445   :       1.0000
shell       5 of total       6 pairs       4
                23   -10.719566    -10.719566      0.000000     15.159756   :       1.0000
                24   -10.719566     10.719566      0.000000     15.159756   :       1.0000
                25    10.719566    -10.719566      0.000000     15.159756   :       1.0000
                26    10.719566     10.719566      0.000000     15.159756   :       1.0000
shell       6 of total       6 pairs       8
                27    -7.146377     -7.146377    -12.518207     16.088721   :       1.0000
                28    -7.146377     -7.146377     12.518207     16.088721   :       1.0000
                29    -7.146377      7.146377    -12.518207     16.088721   :       1.0000
                30    -7.146377      7.146377     12.518207     16.088721   :       1.0000
                31     7.146377     -7.146377    -12.518207     16.088721   :       1.0000
                32     7.146377     -7.146377     12.518207     16.088721   :       1.0000
                33     7.146377      7.146377    -12.518207     16.088721   :       1.0000
                34     7.146377      7.146377     12.518207     16.088721   :       1.0000
center             site_B            number of pairs
    3 [O 2p-1]   5 O            45
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       7 pairs       4
                 2    -7.146377      0.000000      0.000000      7.146377   :       1.0000
                 3     0.000000     -7.146377      0.000000      7.146377   :       1.0000
                 4     0.000000      7.146377      0.000000      7.146377   :       1.0000
                 5     7.146377      0.000000      0.000000      7.146377   :       1.0000
shell       3 of total       7 pairs       4
                 6    -7.146377     -7.146377      0.000000     10.106504   :       1.0000
                 7    -7.146377      7.146377      0.000000     10.106504   :       1.0000
                 8     7.146377     -7.146377      0.000000     10.106504   :       1.0000
                 9     7.146377      7.146377      0.000000     10.106504   :       1.0000
shell       4 of total       7 pairs       8
                10    -3.573189     -3.573189    -12.518207     13.499662   :       1.0000
                11    -3.573189     -3.573189     12.518207     13.499662   :       1.0000
                12    -3.573189      3.573189    -12.518207     13.499662   :       1.0000
                13    -3.573189      3.573189     12.518207     13.499662   :       1.0000
                14     3.573189     -3.573189    -12.518207     13.499662   :       1.0000
                15     3.573189     -3.573189     12.518207     13.499662   :       1.0000
                16     3.573189      3.573189    -12.518207     13.499662   :       1.0000
                17     3.573189      3.573189     12.518207     13.499662   :       1.0000
shell       5 of total       7 pairs       4
                18   -14.292755      0.000000      0.000000     14.292755   :       1.0000
                19     0.000000    -14.292755      0.000000     14.292755   :       1.0000
                20     0.000000     14.292755      0.000000     14.292755   :       1.0000
                21    14.292755      0.000000      0.000000     14.292755   :       1.0000
shell       6 of total       7 pairs       8
                22   -14.292755     -7.146377      0.000000     15.979785   :       1.0000
                23   -14.292755      7.146377      0.000000     15.979785   :       1.0000
                24    -7.146377    -14.292755      0.000000     15.979785   :       1.0000
                25    -7.146377     14.292755      0.000000     15.979785   :       1.0000
                26     7.146377    -14.292755      0.000000     15.979785   :       1.0000
                27     7.146377     14.292755      0.000000     15.979785   :       1.0000
                28    14.292755     -7.146377      0.000000     15.979785   :       1.0000
                29    14.292755      7.146377      0.000000     15.979785   :       1.0000
shell       7 of total       7 pairs      16
                30   -10.719566     -3.573189    -12.518207     16.863638   :       1.0000
                31   -10.719566     -3.573189     12.518207     16.863638   :       1.0000
                32   -10.719566      3.573189    -12.518207     16.863638   :       1.0000
                33   -10.719566      3.573189     12.518207     16.863638   :       1.0000
                34    -3.573189    -10.719566    -12.518207     16.863638   :       1.0000
                35    -3.573189    -10.719566     12.518207     16.863638   :       1.0000
                36    -3.573189     10.719566    -12.518207     16.863638   :       1.0000
                37    -3.573189     10.719566     12.518207     16.863638   :       1.0000
                38     3.573189    -10.719566    -12.518207     16.863638   :       1.0000
                39     3.573189    -10.719566     12.518207     16.863638   :       1.0000
                40     3.573189     10.719566    -12.518207     16.863638   :       1.0000
                41     3.573189     10.719566     12.518207     16.863638   :       1.0000
                42    10.719566     -3.573189    -12.518207     16.863638   :       1.0000
                43    10.719566     -3.573189     12.518207     16.863638   :       1.0000
                44    10.719566      3.573189    -12.518207     16.863638   :       1.0000
                45    10.719566      3.573189     12.518207     16.863638   :       1.0000
center             site_B            number of pairs
    3 [O 2p-1]   6 O            34
               no        px            py            pz           |p|               weight
max shells:      11
shell       1 of total      11 pairs       2
                 1    -3.573189      0.000000      4.566642      5.798439   :       1.0000
                 2     3.573189      0.000000      4.566642      5.798439   :       1.0000
shell       2 of total      11 pairs       2
                 3     0.000000     -3.573189     -7.951565      8.717515   :       1.0000
                 4     0.000000      3.573189     -7.951565      8.717515   :       1.0000
shell       3 of total      11 pairs       4
                 5    -3.573189     -7.146377      4.566642      9.202859   :       1.0000
                 6    -3.573189      7.146377      4.566642      9.202859   :       1.0000
                 7     3.573189     -7.146377      4.566642      9.202859   :       1.0000
                 8     3.573189      7.146377      4.566642      9.202859   :       1.0000
shell       4 of total      11 pairs       4
                 9    -7.146377     -3.573189     -7.951565     11.272346   :       1.0000
                10    -7.146377      3.573189     -7.951565     11.272346   :       1.0000
                11     7.146377     -3.573189     -7.951565     11.272346   :       1.0000
                12     7.146377      3.573189     -7.951565     11.272346   :       1.0000
shell       5 of total      11 pairs       2
                13   -10.719566      0.000000      4.566642     11.651751   :       1.0000
                14    10.719566      0.000000      4.566642     11.651751   :       1.0000
shell       6 of total      11 pairs       2
                15     0.000000    -10.719566     -7.951565     13.346778   :       1.0000
                16     0.000000     10.719566     -7.951565     13.346778   :       1.0000
shell       7 of total      11 pairs       4
                17   -10.719566     -7.146377      4.566642     13.668724   :       1.0000
                18   -10.719566      7.146377      4.566642     13.668724   :       1.0000
                19    10.719566     -7.146377      4.566642     13.668724   :       1.0000
                20    10.719566      7.146377      4.566642     13.668724   :       1.0000
shell       8 of total      11 pairs       4
                21    -7.146377    -10.719566     -7.951565     15.139590   :       1.0000
                22    -7.146377     10.719566     -7.951565     15.139590   :       1.0000
                23     7.146377    -10.719566     -7.951565     15.139590   :       1.0000
                24     7.146377     10.719566     -7.951565     15.139590   :       1.0000
shell       9 of total      11 pairs       4
                25    -3.573189    -14.292755      4.566642     15.424161   :       1.0000
                26    -3.573189     14.292755      4.566642     15.424161   :       1.0000
                27     3.573189    -14.292755      4.566642     15.424161   :       1.0000
                28     3.573189     14.292755      4.566642     15.424161   :       1.0000
shell      10 of total      11 pairs       4
                29   -14.292755     -3.573189     -7.951565     16.741502   :       1.0000
                30   -14.292755      3.573189     -7.951565     16.741502   :       1.0000
                31    14.292755     -3.573189     -7.951565     16.741502   :       1.0000
                32    14.292755      3.573189     -7.951565     16.741502   :       1.0000
shell      11 of total      11 pairs       2
                33     0.000000     -3.573189     17.084849     17.454505   :       1.0000
                34     0.000000      3.573189     17.084849     17.454505   :       1.0000
center             site_B            number of pairs
    3 [O 2p-1]   7 O            34
               no        px            py            pz           |p|               weight
max shells:      11
shell       1 of total      11 pairs       2
                 1    -3.573189      0.000000     -4.566642      5.798439   :       1.0000
                 2     3.573189      0.000000     -4.566642      5.798439   :       1.0000
shell       2 of total      11 pairs       2
                 3     0.000000     -3.573189      7.951565      8.717515   :       1.0000
                 4     0.000000      3.573189      7.951565      8.717515   :       1.0000
shell       3 of total      11 pairs       4
                 5    -3.573189     -7.146377     -4.566642      9.202859   :       1.0000
                 6    -3.573189      7.146377     -4.566642      9.202859   :       1.0000
                 7     3.573189     -7.146377     -4.566642      9.202859   :       1.0000
                 8     3.573189      7.146377     -4.566642      9.202859   :       1.0000
shell       4 of total      11 pairs       4
                 9    -7.146377     -3.573189      7.951565     11.272346   :       1.0000
                10    -7.146377      3.573189      7.951565     11.272346   :       1.0000
                11     7.146377     -3.573189      7.951565     11.272346   :       1.0000
                12     7.146377      3.573189      7.951565     11.272346   :       1.0000
shell       5 of total      11 pairs       2
                13   -10.719566      0.000000     -4.566642     11.651751   :       1.0000
                14    10.719566      0.000000     -4.566642     11.651751   :       1.0000
shell       6 of total      11 pairs       2
                15     0.000000    -10.719566      7.951565     13.346778   :       1.0000
                16     0.000000     10.719566      7.951565     13.346778   :       1.0000
shell       7 of total      11 pairs       4
                17   -10.719566     -7.146377     -4.566642     13.668724   :       1.0000
                18   -10.719566      7.146377     -4.566642     13.668724   :       1.0000
                19    10.719566     -7.146377     -4.566642     13.668724   :       1.0000
                20    10.719566      7.146377     -4.566642     13.668724   :       1.0000
shell       8 of total      11 pairs       4
                21    -7.146377    -10.719566      7.951565     15.139590   :       1.0000
                22    -7.146377     10.719566      7.951565     15.139590   :       1.0000
                23     7.146377    -10.719566      7.951565     15.139590   :       1.0000
                24     7.146377     10.719566      7.951565     15.139590   :       1.0000
shell       9 of total      11 pairs       4
                25    -3.573189    -14.292755     -4.566642     15.424161   :       1.0000
                26    -3.573189     14.292755     -4.566642     15.424161   :       1.0000
                27     3.573189    -14.292755     -4.566642     15.424161   :       1.0000
                28     3.573189     14.292755     -4.566642     15.424161   :       1.0000
shell      10 of total      11 pairs       4
                29   -14.292755     -3.573189      7.951565     16.741502   :       1.0000
                30   -14.292755      3.573189      7.951565     16.741502   :       1.0000
                31    14.292755     -3.573189      7.951565     16.741502   :       1.0000
                32    14.292755      3.573189      7.951565     16.741502   :       1.0000
shell      11 of total      11 pairs       2
                33     0.000000     -3.573189    -17.084849     17.454505   :       1.0000
                34     0.000000      3.573189    -17.084849     17.454505   :       1.0000
center             site_B            number of pairs
    4 [O 2p-1]   1 La           41
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      0.000000      4.446467      4.446467   :       1.0000
shell       2 of total       9 pairs       4
                 2    -7.146377      0.000000      4.446467      8.416756   :       1.0000
                 3     0.000000     -7.146377      4.446467      8.416756   :       1.0000
                 4     0.000000      7.146377      4.446467      8.416756   :       1.0000
                 5     7.146377      0.000000      4.446467      8.416756   :       1.0000
shell       3 of total       9 pairs       4
                 6    -3.573189     -3.573189     -8.071740      9.523043   :       1.0000
                 7    -3.573189      3.573189     -8.071740      9.523043   :       1.0000
                 8     3.573189     -3.573189     -8.071740      9.523043   :       1.0000
                 9     3.573189      3.573189     -8.071740      9.523043   :       1.0000
shell       4 of total       9 pairs       4
                10    -7.146377     -7.146377      4.446467     11.041399   :       1.0000
                11    -7.146377      7.146377      4.446467     11.041399   :       1.0000
                12     7.146377     -7.146377      4.446467     11.041399   :       1.0000
                13     7.146377      7.146377      4.446467     11.041399   :       1.0000
shell       5 of total       9 pairs       8
                14   -10.719566     -3.573189     -8.071740     13.886315   :       1.0000
                15   -10.719566      3.573189     -8.071740     13.886315   :       1.0000
                16    -3.573189    -10.719566     -8.071740     13.886315   :       1.0000
                17    -3.573189     10.719566     -8.071740     13.886315   :       1.0000
                18     3.573189    -10.719566     -8.071740     13.886315   :       1.0000
                19     3.573189     10.719566     -8.071740     13.886315   :       1.0000
                20    10.719566     -3.573189     -8.071740     13.886315   :       1.0000
                21    10.719566      3.573189     -8.071740     13.886315   :       1.0000
shell       6 of total       9 pairs       4
                22   -14.292755      0.000000      4.446467     14.968430   :       1.0000
                23     0.000000    -14.292755      4.446467     14.968430   :       1.0000
                24     0.000000     14.292755      4.446467     14.968430   :       1.0000
                25    14.292755      0.000000      4.446467     14.968430   :       1.0000
shell       7 of total       9 pairs       8
                26   -14.292755     -7.146377      4.446467     16.586881   :       1.0000
                27   -14.292755      7.146377      4.446467     16.586881   :       1.0000
                28    -7.146377    -14.292755      4.446467     16.586881   :       1.0000
                29    -7.146377     14.292755      4.446467     16.586881   :       1.0000
                30     7.146377    -14.292755      4.446467     16.586881   :       1.0000
                31     7.146377     14.292755      4.446467     16.586881   :       1.0000
                32    14.292755     -7.146377      4.446467     16.586881   :       1.0000
                33    14.292755      7.146377      4.446467     16.586881   :       1.0000
shell       8 of total       9 pairs       4
                34   -10.719566    -10.719566     -8.071740     17.174725   :       1.0000
                35   -10.719566     10.719566     -8.071740     17.174725   :       1.0000
                36    10.719566    -10.719566     -8.071740     17.174725   :       1.0000
                37    10.719566     10.719566     -8.071740     17.174725   :       1.0000
shell       9 of total       9 pairs       4
                38    -3.573189     -3.573189     16.964674     17.701286   :       1.0000
                39    -3.573189      3.573189     16.964674     17.701286   :       1.0000
                40     3.573189     -3.573189     16.964674     17.701286   :       1.0000
                41     3.573189      3.573189     16.964674     17.701286   :       1.0000
center             site_B            number of pairs
    4 [O 2p-1]   2 La           34
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       4
                 1    -3.573189     -3.573189     -1.061544      5.163548   :       1.0000
                 2    -3.573189      3.573189     -1.061544      5.163548   :       1.0000
                 3     3.573189     -3.573189     -1.061544      5.163548   :       1.0000
                 4     3.573189      3.573189     -1.061544      5.163548   :       1.0000
shell       2 of total       9 pairs       8
                 5   -10.719566     -3.573189     -1.061544     11.349169   :       1.0000
                 6   -10.719566      3.573189     -1.061544     11.349169   :       1.0000
                 7    -3.573189    -10.719566     -1.061544     11.349169   :       1.0000
                 8    -3.573189     10.719566     -1.061544     11.349169   :       1.0000
                 9     3.573189    -10.719566     -1.061544     11.349169   :       1.0000
                10     3.573189     10.719566     -1.061544     11.349169   :       1.0000
                11    10.719566     -3.573189     -1.061544     11.349169   :       1.0000
                12    10.719566      3.573189     -1.061544     11.349169   :       1.0000
shell       3 of total       9 pairs       1
                13     0.000000      0.000000     11.456663     11.456663   :       1.0000
shell       4 of total       9 pairs       4
                14    -7.146377      0.000000     11.456663     13.502809   :       1.0000
                15     0.000000     -7.146377     11.456663     13.502809   :       1.0000
                16     0.000000      7.146377     11.456663     13.502809   :       1.0000
                17     7.146377      0.000000     11.456663     13.502809   :       1.0000
shell       5 of total       9 pairs       1
                18     0.000000      0.000000    -13.579751     13.579751   :       1.0000
shell       6 of total       9 pairs       4
                19   -10.719566    -10.719566     -1.061544     15.196877   :       1.0000
                20   -10.719566     10.719566     -1.061544     15.196877   :       1.0000
                21    10.719566    -10.719566     -1.061544     15.196877   :       1.0000
                22    10.719566     10.719566     -1.061544     15.196877   :       1.0000
shell       7 of total       9 pairs       4
                23    -7.146377     -7.146377     11.456663     15.277321   :       1.0000
                24    -7.146377      7.146377     11.456663     15.277321   :       1.0000
                25     7.146377     -7.146377     11.456663     15.277321   :       1.0000
                26     7.146377      7.146377     11.456663     15.277321   :       1.0000
shell       8 of total       9 pairs       4
                27    -7.146377      0.000000    -13.579751     15.345369   :       1.0000
                28     0.000000     -7.146377    -13.579751     15.345369   :       1.0000
                29     0.000000      7.146377    -13.579751     15.345369   :       1.0000
                30     7.146377      0.000000    -13.579751     15.345369   :       1.0000
shell       9 of total       9 pairs       4
                31    -7.146377     -7.146377    -13.579751     16.927819   :       1.0000
                32    -7.146377      7.146377    -13.579751     16.927819   :       1.0000
                33     7.146377     -7.146377    -13.579751     16.927819   :       1.0000
                34     7.146377      7.146377    -13.579751     16.927819   :       1.0000
center             site_B            number of pairs
    4 [O 2p-1]   3 Cu           41
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      0.000000     -4.566642      4.566642   :       1.0000
shell       2 of total       9 pairs       4
                 2    -7.146377      0.000000     -4.566642      8.480857   :       1.0000
                 3     0.000000     -7.146377     -4.566642      8.480857   :       1.0000
                 4     0.000000      7.146377     -4.566642      8.480857   :       1.0000
                 5     7.146377      0.000000     -4.566642      8.480857   :       1.0000
shell       3 of total       9 pairs       4
                 6    -3.573189     -3.573189      7.951565      9.421398   :       1.0000
                 7    -3.573189      3.573189      7.951565      9.421398   :       1.0000
                 8     3.573189     -3.573189      7.951565      9.421398   :       1.0000
                 9     3.573189      3.573189      7.951565      9.421398   :       1.0000
shell       4 of total       9 pairs       4
                10    -7.146377     -7.146377     -4.566642     11.090340   :       1.0000
                11    -7.146377      7.146377     -4.566642     11.090340   :       1.0000
                12     7.146377     -7.146377     -4.566642     11.090340   :       1.0000
                13     7.146377      7.146377     -4.566642     11.090340   :       1.0000
shell       5 of total       9 pairs       8
                14   -10.719566     -3.573189      7.951565     13.816807   :       1.0000
                15   -10.719566      3.573189      7.951565     13.816807   :       1.0000
                16    -3.573189    -10.719566      7.951565     13.816807   :       1.0000
                17    -3.573189     10.719566      7.951565     13.816807   :       1.0000
                18     3.573189    -10.719566      7.951565     13.816807   :       1.0000
                19     3.573189     10.719566      7.951565     13.816807   :       1.0000
                20    10.719566     -3.573189      7.951565     13.816807   :       1.0000
                21    10.719566      3.573189      7.951565     13.816807   :       1.0000
shell       6 of total       9 pairs       4
                22   -14.292755      0.000000     -4.566642     15.004568   :       1.0000
                23     0.000000    -14.292755     -4.566642     15.004568   :       1.0000
                24     0.000000     14.292755     -4.566642     15.004568   :       1.0000
                25    14.292755      0.000000     -4.566642     15.004568   :       1.0000
shell       7 of total       9 pairs       8
                26   -14.292755     -7.146377     -4.566642     16.619499   :       1.0000
                27   -14.292755      7.146377     -4.566642     16.619499   :       1.0000
                28    -7.146377    -14.292755     -4.566642     16.619499   :       1.0000
                29    -7.146377     14.292755     -4.566642     16.619499   :       1.0000
                30     7.146377    -14.292755     -4.566642     16.619499   :       1.0000
                31     7.146377     14.292755     -4.566642     16.619499   :       1.0000
                32    14.292755     -7.146377     -4.566642     16.619499   :       1.0000
                33    14.292755      7.146377     -4.566642     16.619499   :       1.0000
shell       8 of total       9 pairs       4
                34   -10.719566    -10.719566      7.951565     17.118574   :       1.0000
                35   -10.719566     10.719566      7.951565     17.118574   :       1.0000
                36    10.719566    -10.719566      7.951565     17.118574   :       1.0000
                37    10.719566     10.719566      7.951565     17.118574   :       1.0000
shell       9 of total       9 pairs       4
                38    -3.573189     -3.573189    -17.084849     17.816493   :       1.0000
                39    -3.573189      3.573189    -17.084849     17.816493   :       1.0000
                40     3.573189     -3.573189    -17.084849     17.816493   :       1.0000
                41     3.573189      3.573189    -17.084849     17.816493   :       1.0000
center             site_B            number of pairs
    4 [O 2p-1]   4 O            34
               no        px            py            pz           |p|               weight
max shells:      11
shell       1 of total      11 pairs       2
                 1     0.000000     -3.573189     -4.566642      5.798439   :       1.0000
                 2     0.000000      3.573189     -4.566642      5.798439   :       1.0000
shell       2 of total      11 pairs       2
                 3    -3.573189      0.000000      7.951565      8.717515   :       1.0000
                 4     3.573189      0.000000      7.951565      8.717515   :       1.0000
shell       3 of total      11 pairs       4
                 5    -7.146377     -3.573189     -4.566642      9.202859   :       1.0000
                 6    -7.146377      3.573189     -4.566642      9.202859   :       1.0000
                 7     7.146377     -3.573189     -4.566642      9.202859   :       1.0000
                 8     7.146377      3.573189     -4.566642      9.202859   :       1.0000
shell       4 of total      11 pairs       4
                 9    -3.573189     -7.146377      7.951565     11.272346   :       1.0000
                10    -3.573189      7.146377      7.951565     11.272346   :       1.0000
                11     3.573189     -7.146377      7.951565     11.272346   :       1.0000
                12     3.573189      7.146377      7.951565     11.272346   :       1.0000
shell       5 of total      11 pairs       2
                13     0.000000    -10.719566     -4.566642     11.651751   :       1.0000
                14     0.000000     10.719566     -4.566642     11.651751   :       1.0000
shell       6 of total      11 pairs       2
                15   -10.719566      0.000000      7.951565     13.346778   :       1.0000
                16    10.719566      0.000000      7.951565     13.346778   :       1.0000
shell       7 of total      11 pairs       4
                17    -7.146377    -10.719566     -4.566642     13.668724   :       1.0000
                18    -7.146377     10.719566     -4.566642     13.668724   :       1.0000
                19     7.146377    -10.719566     -4.566642     13.668724   :       1.0000
                20     7.146377     10.719566     -4.566642     13.668724   :       1.0000
shell       8 of total      11 pairs       4
                21   -10.719566     -7.146377      7.951565     15.139590   :       1.0000
                22   -10.719566      7.146377      7.951565     15.139590   :       1.0000
                23    10.719566     -7.146377      7.951565     15.139590   :       1.0000
                24    10.719566      7.146377      7.951565     15.139590   :       1.0000
shell       9 of total      11 pairs       4
                25   -14.292755     -3.573189     -4.566642     15.424161   :       1.0000
                26   -14.292755      3.573189     -4.566642     15.424161   :       1.0000
                27    14.292755     -3.573189     -4.566642     15.424161   :       1.0000
                28    14.292755      3.573189     -4.566642     15.424161   :       1.0000
shell      10 of total      11 pairs       4
                29    -3.573189    -14.292755      7.951565     16.741502   :       1.0000
                30    -3.573189     14.292755      7.951565     16.741502   :       1.0000
                31     3.573189    -14.292755      7.951565     16.741502   :       1.0000
                32     3.573189     14.292755      7.951565     16.741502   :       1.0000
shell      11 of total      11 pairs       2
                33    -3.573189      0.000000    -17.084849     17.454505   :       1.0000
                34     3.573189      0.000000    -17.084849     17.454505   :       1.0000
center             site_B            number of pairs
    4 [O 2p-1]   5 O            34
               no        px            py            pz           |p|               weight
max shells:      11
shell       1 of total      11 pairs       2
                 1    -3.573189      0.000000     -4.566642      5.798439   :       1.0000
                 2     3.573189      0.000000     -4.566642      5.798439   :       1.0000
shell       2 of total      11 pairs       2
                 3     0.000000     -3.573189      7.951565      8.717515   :       1.0000
                 4     0.000000      3.573189      7.951565      8.717515   :       1.0000
shell       3 of total      11 pairs       4
                 5    -3.573189     -7.146377     -4.566642      9.202859   :       1.0000
                 6    -3.573189      7.146377     -4.566642      9.202859   :       1.0000
                 7     3.573189     -7.146377     -4.566642      9.202859   :       1.0000
                 8     3.573189      7.146377     -4.566642      9.202859   :       1.0000
shell       4 of total      11 pairs       4
                 9    -7.146377     -3.573189      7.951565     11.272346   :       1.0000
                10    -7.146377      3.573189      7.951565     11.272346   :       1.0000
                11     7.146377     -3.573189      7.951565     11.272346   :       1.0000
                12     7.146377      3.573189      7.951565     11.272346   :       1.0000
shell       5 of total      11 pairs       2
                13   -10.719566      0.000000     -4.566642     11.651751   :       1.0000
                14    10.719566      0.000000     -4.566642     11.651751   :       1.0000
shell       6 of total      11 pairs       2
                15     0.000000    -10.719566      7.951565     13.346778   :       1.0000
                16     0.000000     10.719566      7.951565     13.346778   :       1.0000
shell       7 of total      11 pairs       4
                17   -10.719566     -7.146377     -4.566642     13.668724   :       1.0000
                18   -10.719566      7.146377     -4.566642     13.668724   :       1.0000
                19    10.719566     -7.146377     -4.566642     13.668724   :       1.0000
                20    10.719566      7.146377     -4.566642     13.668724   :       1.0000
shell       8 of total      11 pairs       4
                21    -7.146377    -10.719566      7.951565     15.139590   :       1.0000
                22    -7.146377     10.719566      7.951565     15.139590   :       1.0000
                23     7.146377    -10.719566      7.951565     15.139590   :       1.0000
                24     7.146377     10.719566      7.951565     15.139590   :       1.0000
shell       9 of total      11 pairs       4
                25    -3.573189    -14.292755     -4.566642     15.424161   :       1.0000
                26    -3.573189     14.292755     -4.566642     15.424161   :       1.0000
                27     3.573189    -14.292755     -4.566642     15.424161   :       1.0000
                28     3.573189     14.292755     -4.566642     15.424161   :       1.0000
shell      10 of total      11 pairs       4
                29   -14.292755     -3.573189      7.951565     16.741502   :       1.0000
                30   -14.292755      3.573189      7.951565     16.741502   :       1.0000
                31    14.292755     -3.573189      7.951565     16.741502   :       1.0000
                32    14.292755      3.573189      7.951565     16.741502   :       1.0000
shell      11 of total      11 pairs       2
                33     0.000000     -3.573189    -17.084849     17.454505   :       1.0000
                34     0.000000      3.573189    -17.084849     17.454505   :       1.0000
center             site_B            number of pairs
    4 [O 2p-1]   6 O            45
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       7 pairs       4
                 2    -7.146377      0.000000      0.000000      7.146377   :       1.0000
                 3     0.000000     -7.146377      0.000000      7.146377   :       1.0000
                 4     0.000000      7.146377      0.000000      7.146377   :       1.0000
                 5     7.146377      0.000000      0.000000      7.146377   :       1.0000
shell       3 of total       7 pairs       4
                 6    -7.146377     -7.146377      0.000000     10.106504   :       1.0000
                 7    -7.146377      7.146377      0.000000     10.106504   :       1.0000
                 8     7.146377     -7.146377      0.000000     10.106504   :       1.0000
                 9     7.146377      7.146377      0.000000     10.106504   :       1.0000
shell       4 of total       7 pairs       8
                10    -3.573189     -3.573189    -12.518207     13.499662   :       1.0000
                11    -3.573189     -3.573189     12.518207     13.499662   :       1.0000
                12    -3.573189      3.573189    -12.518207     13.499662   :       1.0000
                13    -3.573189      3.573189     12.518207     13.499662   :       1.0000
                14     3.573189     -3.573189    -12.518207     13.499662   :       1.0000
                15     3.573189     -3.573189     12.518207     13.499662   :       1.0000
                16     3.573189      3.573189    -12.518207     13.499662   :       1.0000
                17     3.573189      3.573189     12.518207     13.499662   :       1.0000
shell       5 of total       7 pairs       4
                18   -14.292755      0.000000      0.000000     14.292755   :       1.0000
                19     0.000000    -14.292755      0.000000     14.292755   :       1.0000
                20     0.000000     14.292755      0.000000     14.292755   :       1.0000
                21    14.292755      0.000000      0.000000     14.292755   :       1.0000
shell       6 of total       7 pairs       8
                22   -14.292755     -7.146377      0.000000     15.979785   :       1.0000
                23   -14.292755      7.146377      0.000000     15.979785   :       1.0000
                24    -7.146377    -14.292755      0.000000     15.979785   :       1.0000
                25    -7.146377     14.292755      0.000000     15.979785   :       1.0000
                26     7.146377    -14.292755      0.000000     15.979785   :       1.0000
                27     7.146377     14.292755      0.000000     15.979785   :       1.0000
                28    14.292755     -7.146377      0.000000     15.979785   :       1.0000
                29    14.292755      7.146377      0.000000     15.979785   :       1.0000
shell       7 of total       7 pairs      16
                30   -10.719566     -3.573189    -12.518207     16.863638   :       1.0000
                31   -10.719566     -3.573189     12.518207     16.863638   :       1.0000
                32   -10.719566      3.573189    -12.518207     16.863638   :       1.0000
                33   -10.719566      3.573189     12.518207     16.863638   :       1.0000
                34    -3.573189    -10.719566    -12.518207     16.863638   :       1.0000
                35    -3.573189    -10.719566     12.518207     16.863638   :       1.0000
                36    -3.573189     10.719566    -12.518207     16.863638   :       1.0000
                37    -3.573189     10.719566     12.518207     16.863638   :       1.0000
                38     3.573189    -10.719566    -12.518207     16.863638   :       1.0000
                39     3.573189    -10.719566     12.518207     16.863638   :       1.0000
                40     3.573189     10.719566    -12.518207     16.863638   :       1.0000
                41     3.573189     10.719566     12.518207     16.863638   :       1.0000
                42    10.719566     -3.573189    -12.518207     16.863638   :       1.0000
                43    10.719566     -3.573189     12.518207     16.863638   :       1.0000
                44    10.719566      3.573189    -12.518207     16.863638   :       1.0000
                45    10.719566      3.573189     12.518207     16.863638   :       1.0000
center             site_B            number of pairs
    4 [O 2p-1]   7 O            34
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       4
                 1    -3.573189     -3.573189      3.384923      6.082192   :       1.0000
                 2    -3.573189      3.573189      3.384923      6.082192   :       1.0000
                 3     3.573189     -3.573189      3.384923      6.082192   :       1.0000
                 4     3.573189      3.573189      3.384923      6.082192   :       1.0000
shell       2 of total       9 pairs       1
                 5     0.000000      0.000000     -9.133284      9.133284   :       1.0000
shell       3 of total       9 pairs       4
                 6    -7.146377      0.000000     -9.133284     11.596878   :       1.0000
                 7     0.000000     -7.146377     -9.133284     11.596878   :       1.0000
                 8     0.000000      7.146377     -9.133284     11.596878   :       1.0000
                 9     7.146377      0.000000     -9.133284     11.596878   :       1.0000
shell       4 of total       9 pairs       8
                10   -10.719566     -3.573189      3.384923     11.795528   :       1.0000
                11   -10.719566      3.573189      3.384923     11.795528   :       1.0000
                12    -3.573189    -10.719566      3.384923     11.795528   :       1.0000
                13    -3.573189     10.719566      3.384923     11.795528   :       1.0000
                14     3.573189    -10.719566      3.384923     11.795528   :       1.0000
                15     3.573189     10.719566      3.384923     11.795528   :       1.0000
                16    10.719566     -3.573189      3.384923     11.795528   :       1.0000
                17    10.719566      3.573189      3.384923     11.795528   :       1.0000
shell       5 of total       9 pairs       4
                18    -7.146377     -7.146377     -9.133284     13.621978   :       1.0000
                19    -7.146377      7.146377     -9.133284     13.621978   :       1.0000
                20     7.146377     -7.146377     -9.133284     13.621978   :       1.0000
                21     7.146377      7.146377     -9.133284     13.621978   :       1.0000
shell       6 of total       9 pairs       4
                22   -10.719566    -10.719566      3.384923     15.533058   :       1.0000
                23   -10.719566     10.719566      3.384923     15.533058   :       1.0000
                24    10.719566    -10.719566      3.384923     15.533058   :       1.0000
                25    10.719566     10.719566      3.384923     15.533058   :       1.0000
shell       7 of total       9 pairs       1
                26     0.000000      0.000000     15.903130     15.903130   :       1.0000
shell       8 of total       9 pairs       4
                27   -14.292755      0.000000     -9.133284     16.961713   :       1.0000
                28     0.000000    -14.292755     -9.133284     16.961713   :       1.0000
                29     0.000000     14.292755     -9.133284     16.961713   :       1.0000
                30    14.292755      0.000000     -9.133284     16.961713   :       1.0000
shell       9 of total       9 pairs       4
                31    -7.146377      0.000000     15.903130     17.435030   :       1.0000
                32     0.000000     -7.146377     15.903130     17.435030   :       1.0000
                33     0.000000      7.146377     15.903130     17.435030   :       1.0000
                34     7.146377      0.000000     15.903130     17.435030   :       1.0000
center             site_B            number of pairs
    5 [O 2p-1]   1 La           34
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       4
                 1    -3.573189     -3.573189      1.061544      5.163548   :       1.0000
                 2    -3.573189      3.573189      1.061544      5.163548   :       1.0000
                 3     3.573189     -3.573189      1.061544      5.163548   :       1.0000
                 4     3.573189      3.573189      1.061544      5.163548   :       1.0000
shell       2 of total       9 pairs       8
                 5   -10.719566     -3.573189      1.061544     11.349169   :       1.0000
                 6   -10.719566      3.573189      1.061544     11.349169   :       1.0000
                 7    -3.573189    -10.719566      1.061544     11.349169   :       1.0000
                 8    -3.573189     10.719566      1.061544     11.349169   :       1.0000
                 9     3.573189    -10.719566      1.061544     11.349169   :       1.0000
                10     3.573189     10.719566      1.061544     11.349169   :       1.0000
                11    10.719566     -3.573189      1.061544     11.349169   :       1.0000
                12    10.719566      3.573189      1.061544     11.349169   :       1.0000
shell       3 of total       9 pairs       1
                13     0.000000      0.000000    -11.456663     11.456663   :       1.0000
shell       4 of total       9 pairs       4
                14    -7.146377      0.000000    -11.456663     13.502809   :       1.0000
                15     0.000000     -7.146377    -11.456663     13.502809   :       1.0000
                16     0.000000      7.146377    -11.456663     13.502809   :       1.0000
                17     7.146377      0.000000    -11.456663     13.502809   :       1.0000
shell       5 of total       9 pairs       1
                18     0.000000      0.000000     13.579751     13.579751   :       1.0000
shell       6 of total       9 pairs       4
                19   -10.719566    -10.719566      1.061544     15.196877   :       1.0000
                20   -10.719566     10.719566      1.061544     15.196877   :       1.0000
                21    10.719566    -10.719566      1.061544     15.196877   :       1.0000
                22    10.719566     10.719566      1.061544     15.196877   :       1.0000
shell       7 of total       9 pairs       4
                23    -7.146377     -7.146377    -11.456663     15.277321   :       1.0000
                24    -7.146377      7.146377    -11.456663     15.277321   :       1.0000
                25     7.146377     -7.146377    -11.456663     15.277321   :       1.0000
                26     7.146377      7.146377    -11.456663     15.277321   :       1.0000
shell       8 of total       9 pairs       4
                27    -7.146377      0.000000     13.579751     15.345369   :       1.0000
                28     0.000000     -7.146377     13.579751     15.345369   :       1.0000
                29     0.000000      7.146377     13.579751     15.345369   :       1.0000
                30     7.146377      0.000000     13.579751     15.345369   :       1.0000
shell       9 of total       9 pairs       4
                31    -7.146377     -7.146377     13.579751     16.927819   :       1.0000
                32    -7.146377      7.146377     13.579751     16.927819   :       1.0000
                33     7.146377     -7.146377     13.579751     16.927819   :       1.0000
                34     7.146377      7.146377     13.579751     16.927819   :       1.0000
center             site_B            number of pairs
    5 [O 2p-1]   2 La           41
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      0.000000     -4.446467      4.446467   :       1.0000
shell       2 of total       9 pairs       4
                 2    -7.146377      0.000000     -4.446467      8.416756   :       1.0000
                 3     0.000000     -7.146377     -4.446467      8.416756   :       1.0000
                 4     0.000000      7.146377     -4.446467      8.416756   :       1.0000
                 5     7.146377      0.000000     -4.446467      8.416756   :       1.0000
shell       3 of total       9 pairs       4
                 6    -3.573189     -3.573189      8.071740      9.523043   :       1.0000
                 7    -3.573189      3.573189      8.071740      9.523043   :       1.0000
                 8     3.573189     -3.573189      8.071740      9.523043   :       1.0000
                 9     3.573189      3.573189      8.071740      9.523043   :       1.0000
shell       4 of total       9 pairs       4
                10    -7.146377     -7.146377     -4.446467     11.041399   :       1.0000
                11    -7.146377      7.146377     -4.446467     11.041399   :       1.0000
                12     7.146377     -7.146377     -4.446467     11.041399   :       1.0000
                13     7.146377      7.146377     -4.446467     11.041399   :       1.0000
shell       5 of total       9 pairs       8
                14   -10.719566     -3.573189      8.071740     13.886315   :       1.0000
                15   -10.719566      3.573189      8.071740     13.886315   :       1.0000
                16    -3.573189    -10.719566      8.071740     13.886315   :       1.0000
                17    -3.573189     10.719566      8.071740     13.886315   :       1.0000
                18     3.573189    -10.719566      8.071740     13.886315   :       1.0000
                19     3.573189     10.719566      8.071740     13.886315   :       1.0000
                20    10.719566     -3.573189      8.071740     13.886315   :       1.0000
                21    10.719566      3.573189      8.071740     13.886315   :       1.0000
shell       6 of total       9 pairs       4
                22   -14.292755      0.000000     -4.446467     14.968430   :       1.0000
                23     0.000000    -14.292755     -4.446467     14.968430   :       1.0000
                24     0.000000     14.292755     -4.446467     14.968430   :       1.0000
                25    14.292755      0.000000     -4.446467     14.968430   :       1.0000
shell       7 of total       9 pairs       8
                26   -14.292755     -7.146377     -4.446467     16.586881   :       1.0000
                27   -14.292755      7.146377     -4.446467     16.586881   :       1.0000
                28    -7.146377    -14.292755     -4.446467     16.586881   :       1.0000
                29    -7.146377     14.292755     -4.446467     16.586881   :       1.0000
                30     7.146377    -14.292755     -4.446467     16.586881   :       1.0000
                31     7.146377     14.292755     -4.446467     16.586881   :       1.0000
                32    14.292755     -7.146377     -4.446467     16.586881   :       1.0000
                33    14.292755      7.146377     -4.446467     16.586881   :       1.0000
shell       8 of total       9 pairs       4
                34   -10.719566    -10.719566      8.071740     17.174725   :       1.0000
                35   -10.719566     10.719566      8.071740     17.174725   :       1.0000
                36    10.719566    -10.719566      8.071740     17.174725   :       1.0000
                37    10.719566     10.719566      8.071740     17.174725   :       1.0000
shell       9 of total       9 pairs       4
                38    -3.573189     -3.573189    -16.964674     17.701286   :       1.0000
                39    -3.573189      3.573189    -16.964674     17.701286   :       1.0000
                40     3.573189     -3.573189    -16.964674     17.701286   :       1.0000
                41     3.573189      3.573189    -16.964674     17.701286   :       1.0000
center             site_B            number of pairs
    5 [O 2p-1]   3 Cu           41
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      0.000000      4.566642      4.566642   :       1.0000
shell       2 of total       9 pairs       4
                 2    -7.146377      0.000000      4.566642      8.480857   :       1.0000
                 3     0.000000     -7.146377      4.566642      8.480857   :       1.0000
                 4     0.000000      7.146377      4.566642      8.480857   :       1.0000
                 5     7.146377      0.000000      4.566642      8.480857   :       1.0000
shell       3 of total       9 pairs       4
                 6    -3.573189     -3.573189     -7.951565      9.421398   :       1.0000
                 7    -3.573189      3.573189     -7.951565      9.421398   :       1.0000
                 8     3.573189     -3.573189     -7.951565      9.421398   :       1.0000
                 9     3.573189      3.573189     -7.951565      9.421398   :       1.0000
shell       4 of total       9 pairs       4
                10    -7.146377     -7.146377      4.566642     11.090340   :       1.0000
                11    -7.146377      7.146377      4.566642     11.090340   :       1.0000
                12     7.146377     -7.146377      4.566642     11.090340   :       1.0000
                13     7.146377      7.146377      4.566642     11.090340   :       1.0000
shell       5 of total       9 pairs       8
                14   -10.719566     -3.573189     -7.951565     13.816807   :       1.0000
                15   -10.719566      3.573189     -7.951565     13.816807   :       1.0000
                16    -3.573189    -10.719566     -7.951565     13.816807   :       1.0000
                17    -3.573189     10.719566     -7.951565     13.816807   :       1.0000
                18     3.573189    -10.719566     -7.951565     13.816807   :       1.0000
                19     3.573189     10.719566     -7.951565     13.816807   :       1.0000
                20    10.719566     -3.573189     -7.951565     13.816807   :       1.0000
                21    10.719566      3.573189     -7.951565     13.816807   :       1.0000
shell       6 of total       9 pairs       4
                22   -14.292755      0.000000      4.566642     15.004568   :       1.0000
                23     0.000000    -14.292755      4.566642     15.004568   :       1.0000
                24     0.000000     14.292755      4.566642     15.004568   :       1.0000
                25    14.292755      0.000000      4.566642     15.004568   :       1.0000
shell       7 of total       9 pairs       8
                26   -14.292755     -7.146377      4.566642     16.619499   :       1.0000
                27   -14.292755      7.146377      4.566642     16.619499   :       1.0000
                28    -7.146377    -14.292755      4.566642     16.619499   :       1.0000
                29    -7.146377     14.292755      4.566642     16.619499   :       1.0000
                30     7.146377    -14.292755      4.566642     16.619499   :       1.0000
                31     7.146377     14.292755      4.566642     16.619499   :       1.0000
                32    14.292755     -7.146377      4.566642     16.619499   :       1.0000
                33    14.292755      7.146377      4.566642     16.619499   :       1.0000
shell       8 of total       9 pairs       4
                34   -10.719566    -10.719566     -7.951565     17.118574   :       1.0000
                35   -10.719566     10.719566     -7.951565     17.118574   :       1.0000
                36    10.719566    -10.719566     -7.951565     17.118574   :       1.0000
                37    10.719566     10.719566     -7.951565     17.118574   :       1.0000
shell       9 of total       9 pairs       4
                38    -3.573189     -3.573189     17.084849     17.816493   :       1.0000
                39    -3.573189      3.573189     17.084849     17.816493   :       1.0000
                40     3.573189     -3.573189     17.084849     17.816493   :       1.0000
                41     3.573189      3.573189     17.084849     17.816493   :       1.0000
center             site_B            number of pairs
    5 [O 2p-1]   4 O            34
               no        px            py            pz           |p|               weight
max shells:      11
shell       1 of total      11 pairs       2
                 1     0.000000     -3.573189      4.566642      5.798439   :       1.0000
                 2     0.000000      3.573189      4.566642      5.798439   :       1.0000
shell       2 of total      11 pairs       2
                 3    -3.573189      0.000000     -7.951565      8.717515   :       1.0000
                 4     3.573189      0.000000     -7.951565      8.717515   :       1.0000
shell       3 of total      11 pairs       4
                 5    -7.146377     -3.573189      4.566642      9.202859   :       1.0000
                 6    -7.146377      3.573189      4.566642      9.202859   :       1.0000
                 7     7.146377     -3.573189      4.566642      9.202859   :       1.0000
                 8     7.146377      3.573189      4.566642      9.202859   :       1.0000
shell       4 of total      11 pairs       4
                 9    -3.573189     -7.146377     -7.951565     11.272346   :       1.0000
                10    -3.573189      7.146377     -7.951565     11.272346   :       1.0000
                11     3.573189     -7.146377     -7.951565     11.272346   :       1.0000
                12     3.573189      7.146377     -7.951565     11.272346   :       1.0000
shell       5 of total      11 pairs       2
                13     0.000000    -10.719566      4.566642     11.651751   :       1.0000
                14     0.000000     10.719566      4.566642     11.651751   :       1.0000
shell       6 of total      11 pairs       2
                15   -10.719566      0.000000     -7.951565     13.346778   :       1.0000
                16    10.719566      0.000000     -7.951565     13.346778   :       1.0000
shell       7 of total      11 pairs       4
                17    -7.146377    -10.719566      4.566642     13.668724   :       1.0000
                18    -7.146377     10.719566      4.566642     13.668724   :       1.0000
                19     7.146377    -10.719566      4.566642     13.668724   :       1.0000
                20     7.146377     10.719566      4.566642     13.668724   :       1.0000
shell       8 of total      11 pairs       4
                21   -10.719566     -7.146377     -7.951565     15.139590   :       1.0000
                22   -10.719566      7.146377     -7.951565     15.139590   :       1.0000
                23    10.719566     -7.146377     -7.951565     15.139590   :       1.0000
                24    10.719566      7.146377     -7.951565     15.139590   :       1.0000
shell       9 of total      11 pairs       4
                25   -14.292755     -3.573189      4.566642     15.424161   :       1.0000
                26   -14.292755      3.573189      4.566642     15.424161   :       1.0000
                27    14.292755     -3.573189      4.566642     15.424161   :       1.0000
                28    14.292755      3.573189      4.566642     15.424161   :       1.0000
shell      10 of total      11 pairs       4
                29    -3.573189    -14.292755     -7.951565     16.741502   :       1.0000
                30    -3.573189     14.292755     -7.951565     16.741502   :       1.0000
                31     3.573189    -14.292755     -7.951565     16.741502   :       1.0000
                32     3.573189     14.292755     -7.951565     16.741502   :       1.0000
shell      11 of total      11 pairs       2
                33    -3.573189      0.000000     17.084849     17.454505   :       1.0000
                34     3.573189      0.000000     17.084849     17.454505   :       1.0000
center             site_B            number of pairs
    5 [O 2p-1]   5 O            34
               no        px            py            pz           |p|               weight
max shells:      11
shell       1 of total      11 pairs       2
                 1    -3.573189      0.000000      4.566642      5.798439   :       1.0000
                 2     3.573189      0.000000      4.566642      5.798439   :       1.0000
shell       2 of total      11 pairs       2
                 3     0.000000     -3.573189     -7.951565      8.717515   :       1.0000
                 4     0.000000      3.573189     -7.951565      8.717515   :       1.0000
shell       3 of total      11 pairs       4
                 5    -3.573189     -7.146377      4.566642      9.202859   :       1.0000
                 6    -3.573189      7.146377      4.566642      9.202859   :       1.0000
                 7     3.573189     -7.146377      4.566642      9.202859   :       1.0000
                 8     3.573189      7.146377      4.566642      9.202859   :       1.0000
shell       4 of total      11 pairs       4
                 9    -7.146377     -3.573189     -7.951565     11.272346   :       1.0000
                10    -7.146377      3.573189     -7.951565     11.272346   :       1.0000
                11     7.146377     -3.573189     -7.951565     11.272346   :       1.0000
                12     7.146377      3.573189     -7.951565     11.272346   :       1.0000
shell       5 of total      11 pairs       2
                13   -10.719566      0.000000      4.566642     11.651751   :       1.0000
                14    10.719566      0.000000      4.566642     11.651751   :       1.0000
shell       6 of total      11 pairs       2
                15    -0.000000    -10.719566     -7.951565     13.346778   :       1.0000
                16     0.000000     10.719566     -7.951565     13.346778   :       1.0000
shell       7 of total      11 pairs       4
                17   -10.719566     -7.146377      4.566642     13.668724   :       1.0000
                18   -10.719566      7.146377      4.566642     13.668724   :       1.0000
                19    10.719566     -7.146377      4.566642     13.668724   :       1.0000
                20    10.719566      7.146377      4.566642     13.668724   :       1.0000
shell       8 of total      11 pairs       4
                21    -7.146377    -10.719566     -7.951565     15.139590   :       1.0000
                22    -7.146377     10.719566     -7.951565     15.139590   :       1.0000
                23     7.146377    -10.719566     -7.951565     15.139590   :       1.0000
                24     7.146377     10.719566     -7.951565     15.139590   :       1.0000
shell       9 of total      11 pairs       4
                25    -3.573189    -14.292755      4.566642     15.424161   :       1.0000
                26    -3.573189     14.292755      4.566642     15.424161   :       1.0000
                27     3.573189    -14.292755      4.566642     15.424161   :       1.0000
                28     3.573189     14.292755      4.566642     15.424161   :       1.0000
shell      10 of total      11 pairs       4
                29   -14.292755     -3.573189     -7.951565     16.741502   :       1.0000
                30   -14.292755      3.573189     -7.951565     16.741502   :       1.0000
                31    14.292755     -3.573189     -7.951565     16.741502   :       1.0000
                32    14.292755      3.573189     -7.951565     16.741502   :       1.0000
shell      11 of total      11 pairs       2
                33     0.000000     -3.573189     17.084849     17.454505   :       1.0000
                34     0.000000      3.573189     17.084849     17.454505   :       1.0000
center             site_B            number of pairs
    5 [O 2p-1]   6 O            34
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       4
                 1    -3.573189     -3.573189     -3.384923      6.082192   :       1.0000
                 2    -3.573189      3.573189     -3.384923      6.082192   :       1.0000
                 3     3.573189     -3.573189     -3.384923      6.082192   :       1.0000
                 4     3.573189      3.573189     -3.384923      6.082192   :       1.0000
shell       2 of total       9 pairs       1
                 5     0.000000      0.000000      9.133284      9.133284   :       1.0000
shell       3 of total       9 pairs       4
                 6    -7.146377      0.000000      9.133284     11.596878   :       1.0000
                 7     0.000000     -7.146377      9.133284     11.596878   :       1.0000
                 8     0.000000      7.146377      9.133284     11.596878   :       1.0000
                 9     7.146377      0.000000      9.133284     11.596878   :       1.0000
shell       4 of total       9 pairs       8
                10   -10.719566     -3.573189     -3.384923     11.795528   :       1.0000
                11   -10.719566      3.573189     -3.384923     11.795528   :       1.0000
                12    -3.573189    -10.719566     -3.384923     11.795528   :       1.0000
                13    -3.573189     10.719566     -3.384923     11.795528   :       1.0000
                14     3.573189    -10.719566     -3.384923     11.795528   :       1.0000
                15     3.573189     10.719566     -3.384923     11.795528   :       1.0000
                16    10.719566     -3.573189     -3.384923     11.795528   :       1.0000
                17    10.719566      3.573189     -3.384923     11.795528   :       1.0000
shell       5 of total       9 pairs       4
                18    -7.146377     -7.146377      9.133284     13.621978   :       1.0000
                19    -7.146377      7.146377      9.133284     13.621978   :       1.0000
                20     7.146377     -7.146377      9.133284     13.621978   :       1.0000
                21     7.146377      7.146377      9.133284     13.621978   :       1.0000
shell       6 of total       9 pairs       4
                22   -10.719566    -10.719566     -3.384923     15.533058   :       1.0000
                23   -10.719566     10.719566     -3.384923     15.533058   :       1.0000
                24    10.719566    -10.719566     -3.384923     15.533058   :       1.0000
                25    10.719566     10.719566     -3.384923     15.533058   :       1.0000
shell       7 of total       9 pairs       1
                26     0.000000      0.000000    -15.903130     15.903130   :       1.0000
shell       8 of total       9 pairs       4
                27   -14.292755      0.000000      9.133284     16.961713   :       1.0000
                28     0.000000    -14.292755      9.133284     16.961713   :       1.0000
                29     0.000000     14.292755      9.133284     16.961713   :       1.0000
                30    14.292755      0.000000      9.133284     16.961713   :       1.0000
shell       9 of total       9 pairs       4
                31    -7.146377      0.000000    -15.903130     17.435030   :       1.0000
                32     0.000000     -7.146377    -15.903130     17.435030   :       1.0000
                33     0.000000      7.146377    -15.903130     17.435030   :       1.0000
                34     7.146377      0.000000    -15.903130     17.435030   :       1.0000
center             site_B            number of pairs
    5 [O 2p-1]   7 O            45
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       7 pairs       4
                 2    -7.146377      0.000000      0.000000      7.146377   :       1.0000
                 3     0.000000     -7.146377      0.000000      7.146377   :       1.0000
                 4     0.000000      7.146377      0.000000      7.146377   :       1.0000
                 5     7.146377      0.000000      0.000000      7.146377   :       1.0000
shell       3 of total       7 pairs       4
                 6    -7.146377     -7.146377      0.000000     10.106504   :       1.0000
                 7    -7.146377      7.146377      0.000000     10.106504   :       1.0000
                 8     7.146377     -7.146377      0.000000     10.106504   :       1.0000
                 9     7.146377      7.146377      0.000000     10.106504   :       1.0000
shell       4 of total       7 pairs       8
                10    -3.573189     -3.573189    -12.518207     13.499662   :       1.0000
                11    -3.573189     -3.573189     12.518207     13.499662   :       1.0000
                12    -3.573189      3.573189    -12.518207     13.499662   :       1.0000
                13    -3.573189      3.573189     12.518207     13.499662   :       1.0000
                14     3.573189     -3.573189    -12.518207     13.499662   :       1.0000
                15     3.573189     -3.573189     12.518207     13.499662   :       1.0000
                16     3.573189      3.573189    -12.518207     13.499662   :       1.0000
                17     3.573189      3.573189     12.518207     13.499662   :       1.0000
shell       5 of total       7 pairs       4
                18   -14.292755      0.000000      0.000000     14.292755   :       1.0000
                19     0.000000    -14.292755      0.000000     14.292755   :       1.0000
                20     0.000000     14.292755      0.000000     14.292755   :       1.0000
                21    14.292755      0.000000      0.000000     14.292755   :       1.0000
shell       6 of total       7 pairs       8
                22   -14.292755     -7.146377      0.000000     15.979785   :       1.0000
                23   -14.292755      7.146377      0.000000     15.979785   :       1.0000
                24    -7.146377    -14.292755      0.000000     15.979785   :       1.0000
                25    -7.146377     14.292755      0.000000     15.979785   :       1.0000
                26     7.146377    -14.292755      0.000000     15.979785   :       1.0000
                27     7.146377     14.292755      0.000000     15.979785   :       1.0000
                28    14.292755     -7.146377      0.000000     15.979785   :       1.0000
                29    14.292755      7.146377      0.000000     15.979785   :       1.0000
shell       7 of total       7 pairs      16
                30   -10.719566     -3.573189    -12.518207     16.863638   :       1.0000
                31   -10.719566     -3.573189     12.518207     16.863638   :       1.0000
                32   -10.719566      3.573189    -12.518207     16.863638   :       1.0000
                33   -10.719566      3.573189     12.518207     16.863638   :       1.0000
                34    -3.573189    -10.719566    -12.518207     16.863638   :       1.0000
                35    -3.573189    -10.719566     12.518207     16.863638   :       1.0000
                36    -3.573189     10.719566    -12.518207     16.863638   :       1.0000
                37    -3.573189     10.719566     12.518207     16.863638   :       1.0000
                38     3.573189    -10.719566    -12.518207     16.863638   :       1.0000
                39     3.573189    -10.719566     12.518207     16.863638   :       1.0000
                40     3.573189     10.719566    -12.518207     16.863638   :       1.0000
                41     3.573189     10.719566     12.518207     16.863638   :       1.0000
                42    10.719566     -3.573189    -12.518207     16.863638   :       1.0000
                43    10.719566     -3.573189     12.518207     16.863638   :       1.0000
                44    10.719566      3.573189    -12.518207     16.863638   :       1.0000
                45    10.719566      3.573189     12.518207     16.863638   :       1.0000
