
 Pairs from center to center

center             center            number of pairs
  1 [Ni 3dxy]   1 [Ni 3dxy]       201
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      11
shell       1 of total      11 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      11 pairs      12
                 2    -3.947638     -3.947638      0.000000      5.582803   :        62400 [         0          0         39 ] :       1.0000
                 3    -3.947638      0.000000     -3.947638      5.582803   :         1560 [         0         39          0 ] :       1.0000
                 4    -3.947638      0.000000      3.947638      5.582803   :        62401 [         1          0         39 ] :       1.0000
                 5    -3.947638      3.947638      0.000000      5.582803   :         1561 [         1         39          0 ] :       1.0000
                 6     0.000000     -3.947638     -3.947638      5.582803   :           39 [        39          0          0 ] :       1.0000
                 7     0.000000     -3.947638      3.947638      5.582803   :        62440 [         0          1         39 ] :       1.0000
                 8     0.000000      3.947638     -3.947638      5.582803   :         3160 [         0         39          1 ] :       1.0000
                 9     0.000000      3.947638      3.947638      5.582803   :            1 [         1          0          0 ] :       1.0000
                10     3.947638     -3.947638      0.000000      5.582803   :           79 [        39          1          0 ] :       1.0000
                11     3.947638      0.000000     -3.947638      5.582803   :         1639 [        39          0          1 ] :       1.0000
                12     3.947638      0.000000      3.947638      5.582803   :           40 [         0          1          0 ] :       1.0000
                13     3.947638      3.947638      0.000000      5.582803   :         1600 [         0          0          1 ] :       1.0000
shell       3 of total      11 pairs       6
                14    -7.895276      0.000000      0.000000      7.895276   :        63961 [         1         39         39 ] :       1.0000
                15     0.000000     -7.895276      0.000000      7.895276   :        62479 [        39          1         39 ] :       1.0000
                16     0.000000      0.000000     -7.895276      7.895276   :         3199 [        39         39          1 ] :       1.0000
                17     0.000000      0.000000      7.895276      7.895276   :        62441 [         1          1         39 ] :       1.0000
                18     0.000000      7.895276      0.000000      7.895276   :         3161 [         1         39          1 ] :       1.0000
                19     7.895276      0.000000      0.000000      7.895276   :         1679 [        39          1          1 ] :       1.0000
shell       4 of total      11 pairs      24
                20    -7.895276     -3.947638     -3.947638      9.669698   :        63960 [         0         39         39 ] :       1.0000
                21    -7.895276     -3.947638      3.947638      9.669698   :        60801 [         1          0         38 ] :       1.0000
                22    -7.895276      3.947638     -3.947638      9.669698   :         1521 [         1         38          0 ] :       1.0000
                23    -7.895276      3.947638      3.947638      9.669698   :        63962 [         2         39         39 ] :       1.0000
                24    -3.947638     -7.895276     -3.947638      9.669698   :        62439 [        39          0         39 ] :       1.0000
                25    -3.947638     -7.895276      3.947638      9.669698   :        60840 [         0          1         38 ] :       1.0000
                26    -3.947638     -3.947638     -7.895276      9.669698   :         1599 [        39         39          0 ] :       1.0000
                27    -3.947638     -3.947638      7.895276      9.669698   :        60841 [         1          1         38 ] :       1.0000
                28    -3.947638      3.947638     -7.895276      9.669698   :         3120 [         0         38          1 ] :       1.0000
                29    -3.947638      3.947638      7.895276      9.669698   :        62402 [         2          0         39 ] :       1.0000
                30    -3.947638      7.895276     -3.947638      9.669698   :         3121 [         1         38          1 ] :       1.0000
                31    -3.947638      7.895276      3.947638      9.669698   :         1562 [         2         39          0 ] :       1.0000
                32     3.947638     -7.895276     -3.947638      9.669698   :           78 [        38          1          0 ] :       1.0000
                33     3.947638     -7.895276      3.947638      9.669698   :        62519 [        39          2         39 ] :       1.0000
                34     3.947638     -3.947638     -7.895276      9.669698   :         1638 [        38          0          1 ] :       1.0000
                35     3.947638     -3.947638      7.895276      9.669698   :        62480 [         0          2         39 ] :       1.0000
                36     3.947638      3.947638     -7.895276      9.669698   :         4799 [        39         39          2 ] :       1.0000
                37     3.947638      3.947638      7.895276      9.669698   :           41 [         1          1          0 ] :       1.0000
                38     3.947638      7.895276     -3.947638      9.669698   :         4760 [         0         39          2 ] :       1.0000
                39     3.947638      7.895276      3.947638      9.669698   :         1601 [         1          0          1 ] :       1.0000
                40     7.895276     -3.947638     -3.947638      9.669698   :         1678 [        38          1          1 ] :       1.0000
                41     7.895276     -3.947638      3.947638      9.669698   :          119 [        39          2          0 ] :       1.0000
                42     7.895276      3.947638     -3.947638      9.669698   :         3239 [        39          0          2 ] :       1.0000
                43     7.895276      3.947638      3.947638      9.669698   :         1640 [         0          1          1 ] :       1.0000
shell       5 of total      11 pairs      12
                44    -7.895276     -7.895276      0.000000     11.165606   :        60800 [         0          0         38 ] :       1.0000
                45    -7.895276      0.000000     -7.895276     11.165606   :         1520 [         0         38          0 ] :       1.0000
                46    -7.895276      0.000000      7.895276     11.165606   :        60802 [         2          0         38 ] :       1.0000
                47    -7.895276      7.895276      0.000000     11.165606   :         1522 [         2         38          0 ] :       1.0000
                48     0.000000     -7.895276     -7.895276     11.165606   :           38 [        38          0          0 ] :       1.0000
                49     0.000000     -7.895276      7.895276     11.165606   :        60880 [         0          2         38 ] :       1.0000
                50     0.000000      7.895276     -7.895276     11.165606   :         4720 [         0         38          2 ] :       1.0000
                51     0.000000      7.895276      7.895276     11.165606   :            2 [         2          0          0 ] :       1.0000
                52     7.895276     -7.895276      0.000000     11.165606   :          118 [        38          2          0 ] :       1.0000
                53     7.895276      0.000000     -7.895276     11.165606   :         3238 [        38          0          2 ] :       1.0000
                54     7.895276      0.000000      7.895276     11.165606   :           80 [         0          2          0 ] :       1.0000
                55     7.895276      7.895276      0.000000     11.165606   :         3200 [         0          0          2 ] :       1.0000
shell       6 of total      11 pairs      24
                56   -11.842914     -3.947638      0.000000     12.483527   :        62361 [         1         39         38 ] :       1.0000
                57   -11.842914      0.000000     -3.947638     12.483527   :        63921 [         1         38         39 ] :       1.0000
                58   -11.842914      0.000000      3.947638     12.483527   :        62362 [         2         39         38 ] :       1.0000
                59   -11.842914      3.947638      0.000000     12.483527   :        63922 [         2         38         39 ] :       1.0000
                60    -3.947638    -11.842914      0.000000     12.483527   :        60879 [        39          1         38 ] :       1.0000
                61    -3.947638      0.000000    -11.842914     12.483527   :         3159 [        39         38          1 ] :       1.0000
                62    -3.947638      0.000000     11.842914     12.483527   :        60842 [         2          1         38 ] :       1.0000
                63    -3.947638     11.842914      0.000000     12.483527   :         3122 [         2         38          1 ] :       1.0000
                64     0.000000    -11.842914     -3.947638     12.483527   :        62478 [        38          1         39 ] :       1.0000
                65     0.000000    -11.842914      3.947638     12.483527   :        60919 [        39          2         38 ] :       1.0000
                66     0.000000     -3.947638    -11.842914     12.483527   :         3198 [        38         39          1 ] :       1.0000
                67     0.000000     -3.947638     11.842914     12.483527   :        60881 [         1          2         38 ] :       1.0000
                68     0.000000      3.947638    -11.842914     12.483527   :         4759 [        39         38          2 ] :       1.0000
                69     0.000000      3.947638     11.842914     12.483527   :        62442 [         2          1         39 ] :       1.0000
                70     0.000000     11.842914     -3.947638     12.483527   :         4721 [         1         38          2 ] :       1.0000
                71     0.000000     11.842914      3.947638     12.483527   :         3162 [         2         39          1 ] :       1.0000
                72     3.947638    -11.842914      0.000000     12.483527   :        62518 [        38          2         39 ] :       1.0000
                73     3.947638      0.000000    -11.842914     12.483527   :         4798 [        38         39          2 ] :       1.0000
                74     3.947638      0.000000     11.842914     12.483527   :        62481 [         1          2         39 ] :       1.0000
                75     3.947638     11.842914      0.000000     12.483527   :         4761 [         1         39          2 ] :       1.0000
                76    11.842914     -3.947638      0.000000     12.483527   :         1718 [        38          2          1 ] :       1.0000
                77    11.842914      0.000000     -3.947638     12.483527   :         3278 [        38          1          2 ] :       1.0000
                78    11.842914      0.000000      3.947638     12.483527   :         1719 [        39          2          1 ] :       1.0000
                79    11.842914      3.947638      0.000000     12.483527   :         3279 [        39          1          2 ] :       1.0000
shell       7 of total      11 pairs       8
                80    -7.895276     -7.895276     -7.895276     13.675019   :        63999 [        39         39         39 ] :       1.0000
                81    -7.895276     -7.895276      7.895276     13.675019   :        59241 [         1          1         37 ] :       1.0000
                82    -7.895276      7.895276     -7.895276     13.675019   :         3081 [         1         37          1 ] :       1.0000
                83    -7.895276      7.895276      7.895276     13.675019   :        63963 [         3         39         39 ] :       1.0000
                84     7.895276     -7.895276     -7.895276     13.675019   :         1677 [        37          1          1 ] :       1.0000
                85     7.895276     -7.895276      7.895276     13.675019   :        62559 [        39          3         39 ] :       1.0000
                86     7.895276      7.895276     -7.895276     13.675019   :         6399 [        39         39          3 ] :       1.0000
                87     7.895276      7.895276      7.895276     13.675019   :         1641 [         1          1          1 ] :       1.0000
shell       8 of total      11 pairs      48
                88   -11.842914     -7.895276     -3.947638     14.770708   :        62360 [         0         39         38 ] :       1.0000
                89   -11.842914     -7.895276      3.947638     14.770708   :        59201 [         1          0         37 ] :       1.0000
                90   -11.842914     -3.947638     -7.895276     14.770708   :        63920 [         0         38         39 ] :       1.0000
                91   -11.842914     -3.947638      7.895276     14.770708   :        59202 [         2          0         37 ] :       1.0000
                92   -11.842914      3.947638     -7.895276     14.770708   :         1481 [         1         37          0 ] :       1.0000
                93   -11.842914      3.947638      7.895276     14.770708   :        62363 [         3         39         38 ] :       1.0000
                94   -11.842914      7.895276     -3.947638     14.770708   :         1482 [         2         37          0 ] :       1.0000
                95   -11.842914      7.895276      3.947638     14.770708   :        63923 [         3         38         39 ] :       1.0000
                96    -7.895276    -11.842914     -3.947638     14.770708   :        60839 [        39          0         38 ] :       1.0000
                97    -7.895276    -11.842914      3.947638     14.770708   :        59240 [         0          1         37 ] :       1.0000
                98    -7.895276     -3.947638    -11.842914     14.770708   :         1559 [        39         38          0 ] :       1.0000
                99    -7.895276     -3.947638     11.842914     14.770708   :        59242 [         2          1         37 ] :       1.0000
               100    -7.895276      3.947638    -11.842914     14.770708   :         3080 [         0         37          1 ] :       1.0000
               101    -7.895276      3.947638     11.842914     14.770708   :        60803 [         3          0         38 ] :       1.0000
               102    -7.895276     11.842914     -3.947638     14.770708   :         3082 [         2         37          1 ] :       1.0000
               103    -7.895276     11.842914      3.947638     14.770708   :         1523 [         3         38          0 ] :       1.0000
               104    -3.947638    -11.842914     -7.895276     14.770708   :        62438 [        38          0         39 ] :       1.0000
               105    -3.947638    -11.842914      7.895276     14.770708   :        59280 [         0          2         37 ] :       1.0000
               106    -3.947638     -7.895276    -11.842914     14.770708   :         1598 [        38         39          0 ] :       1.0000
               107    -3.947638     -7.895276     11.842914     14.770708   :        59281 [         1          2         37 ] :       1.0000
               108    -3.947638      7.895276    -11.842914     14.770708   :         4680 [         0         37          2 ] :       1.0000
               109    -3.947638      7.895276     11.842914     14.770708   :        62403 [         3          0         39 ] :       1.0000
               110    -3.947638     11.842914     -7.895276     14.770708   :         4681 [         1         37          2 ] :       1.0000
               111    -3.947638     11.842914      7.895276     14.770708   :         1563 [         3         39          0 ] :       1.0000
               112     3.947638    -11.842914     -7.895276     14.770708   :           77 [        37          1          0 ] :       1.0000
               113     3.947638    -11.842914      7.895276     14.770708   :        60959 [        39          3         38 ] :       1.0000
               114     3.947638     -7.895276    -11.842914     14.770708   :         1637 [        37          0          1 ] :       1.0000
               115     3.947638     -7.895276     11.842914     14.770708   :        60920 [         0          3         38 ] :       1.0000
               116     3.947638      7.895276    -11.842914     14.770708   :         6359 [        39         38          3 ] :       1.0000
               117     3.947638      7.895276     11.842914     14.770708   :           42 [         2          1          0 ] :       1.0000
               118     3.947638     11.842914     -7.895276     14.770708   :         6320 [         0         38          3 ] :       1.0000
               119     3.947638     11.842914      7.895276     14.770708   :         1602 [         2          0          1 ] :       1.0000
               120     7.895276    -11.842914     -3.947638     14.770708   :          117 [        37          2          0 ] :       1.0000
               121     7.895276    -11.842914      3.947638     14.770708   :        62558 [        38          3         39 ] :       1.0000
               122     7.895276     -3.947638    -11.842914     14.770708   :         3237 [        37          0          2 ] :       1.0000
               123     7.895276     -3.947638     11.842914     14.770708   :        62520 [         0          3         39 ] :       1.0000
               124     7.895276      3.947638    -11.842914     14.770708   :         6398 [        38         39          3 ] :       1.0000
               125     7.895276      3.947638     11.842914     14.770708   :           81 [         1          2          0 ] :       1.0000
               126     7.895276     11.842914     -3.947638     14.770708   :         6360 [         0         39          3 ] :       1.0000
               127     7.895276     11.842914      3.947638     14.770708   :         3201 [         1          0          2 ] :       1.0000
               128    11.842914     -7.895276     -3.947638     14.770708   :         1717 [        37          2          1 ] :       1.0000
               129    11.842914     -7.895276      3.947638     14.770708   :          158 [        38          3          0 ] :       1.0000
               130    11.842914     -3.947638     -7.895276     14.770708   :         3277 [        37          1          2 ] :       1.0000
               131    11.842914     -3.947638      7.895276     14.770708   :          159 [        39          3          0 ] :       1.0000
               132    11.842914      3.947638     -7.895276     14.770708   :         4838 [        38          0          3 ] :       1.0000
               133    11.842914      3.947638      7.895276     14.770708   :         1680 [         0          2          1 ] :       1.0000
               134    11.842914      7.895276     -3.947638     14.770708   :         4839 [        39          0          3 ] :       1.0000
               135    11.842914      7.895276      3.947638     14.770708   :         3240 [         0          1          2 ] :       1.0000
shell       9 of total      11 pairs       6
               136   -15.790552      0.000000      0.000000     15.790552   :        62322 [         2         38         38 ] :       1.0000
               137     0.000000    -15.790552      0.000000     15.790552   :        60918 [        38          2         38 ] :       1.0000
               138     0.000000      0.000000    -15.790552     15.790552   :         4758 [        38         38          2 ] :       1.0000
               139     0.000000      0.000000     15.790552     15.790552   :        60882 [         2          2         38 ] :       1.0000
               140     0.000000     15.790552      0.000000     15.790552   :         4722 [         2         38          2 ] :       1.0000
               141    15.790552      0.000000      0.000000     15.790552   :         3318 [        38          2          2 ] :       1.0000
shell      10 of total      11 pairs      36
               142   -15.790552     -3.947638     -3.947638     16.748409   :        62321 [         1         38         38 ] :       1.0000
               143   -15.790552     -3.947638      3.947638     16.748409   :        60762 [         2         39         37 ] :       1.0000
               144   -15.790552      3.947638     -3.947638     16.748409   :        63882 [         2         37         39 ] :       1.0000
               145   -15.790552      3.947638      3.947638     16.748409   :        62323 [         3         38         38 ] :       1.0000
               146   -11.842914    -11.842914      0.000000     16.748409   :        59200 [         0          0         37 ] :       1.0000
               147   -11.842914      0.000000    -11.842914     16.748409   :         1480 [         0         37          0 ] :       1.0000
               148   -11.842914      0.000000     11.842914     16.748409   :        59203 [         3          0         37 ] :       1.0000
               149   -11.842914     11.842914      0.000000     16.748409   :         1483 [         3         37          0 ] :       1.0000
               150    -3.947638    -15.790552     -3.947638     16.748409   :        60878 [        38          1         38 ] :       1.0000
               151    -3.947638    -15.790552      3.947638     16.748409   :        59319 [        39          2         37 ] :       1.0000
               152    -3.947638     -3.947638    -15.790552     16.748409   :         3158 [        38         38          1 ] :       1.0000
               153    -3.947638     -3.947638     15.790552     16.748409   :        59282 [         2          2         37 ] :       1.0000
               154    -3.947638      3.947638    -15.790552     16.748409   :         4719 [        39         37          2 ] :       1.0000
               155    -3.947638      3.947638     15.790552     16.748409   :        60843 [         3          1         38 ] :       1.0000
               156    -3.947638     15.790552     -3.947638     16.748409   :         4682 [         2         37          2 ] :       1.0000
               157    -3.947638     15.790552      3.947638     16.748409   :         3123 [         3         38          1 ] :       1.0000
               158     0.000000    -11.842914    -11.842914     16.748409   :           37 [        37          0          0 ] :       1.0000
               159     0.000000    -11.842914     11.842914     16.748409   :        59320 [         0          3         37 ] :       1.0000
               160     0.000000     11.842914    -11.842914     16.748409   :         6280 [         0         37          3 ] :       1.0000
               161     0.000000     11.842914     11.842914     16.748409   :            3 [         3          0          0 ] :       1.0000
               162     3.947638    -15.790552     -3.947638     16.748409   :        62517 [        37          2         39 ] :       1.0000
               163     3.947638    -15.790552      3.947638     16.748409   :        60958 [        38          3         38 ] :       1.0000
               164     3.947638     -3.947638    -15.790552     16.748409   :         4797 [        37         39          2 ] :       1.0000
               165     3.947638     -3.947638     15.790552     16.748409   :        60921 [         1          3         38 ] :       1.0000
               166     3.947638      3.947638    -15.790552     16.748409   :         6358 [        38         38          3 ] :       1.0000
               167     3.947638      3.947638     15.790552     16.748409   :        62482 [         2          2         39 ] :       1.0000
               168     3.947638     15.790552     -3.947638     16.748409   :         6321 [         1         38          3 ] :       1.0000
               169     3.947638     15.790552      3.947638     16.748409   :         4762 [         2         39          2 ] :       1.0000
               170    11.842914    -11.842914      0.000000     16.748409   :          157 [        37          3          0 ] :       1.0000
               171    11.842914      0.000000    -11.842914     16.748409   :         4837 [        37          0          3 ] :       1.0000
               172    11.842914      0.000000     11.842914     16.748409   :          120 [         0          3          0 ] :       1.0000
               173    11.842914     11.842914      0.000000     16.748409   :         4800 [         0          0          3 ] :       1.0000
               174    15.790552     -3.947638     -3.947638     16.748409   :         3317 [        37          2          2 ] :       1.0000
               175    15.790552     -3.947638      3.947638     16.748409   :         1758 [        38          3          1 ] :       1.0000
               176    15.790552      3.947638     -3.947638     16.748409   :         4878 [        38          1          3 ] :       1.0000
               177    15.790552      3.947638      3.947638     16.748409   :         3319 [        39          2          2 ] :       1.0000
shell      11 of total      11 pairs      24
               178   -15.790552     -7.895276      0.000000     17.654373   :        60761 [         1         39         37 ] :       1.0000
               179   -15.790552      0.000000     -7.895276     17.654373   :        63881 [         1         37         39 ] :       1.0000
               180   -15.790552      0.000000      7.895276     17.654373   :        60763 [         3         39         37 ] :       1.0000
               181   -15.790552      7.895276      0.000000     17.654373   :        63883 [         3         37         39 ] :       1.0000
               182    -7.895276    -15.790552      0.000000     17.654373   :        59279 [        39          1         37 ] :       1.0000
               183    -7.895276      0.000000    -15.790552     17.654373   :         3119 [        39         37          1 ] :       1.0000
               184    -7.895276      0.000000     15.790552     17.654373   :        59243 [         3          1         37 ] :       1.0000
               185    -7.895276     15.790552      0.000000     17.654373   :         3083 [         3         37          1 ] :       1.0000
               186     0.000000    -15.790552     -7.895276     17.654373   :        62477 [        37          1         39 ] :       1.0000
               187     0.000000    -15.790552      7.895276     17.654373   :        59359 [        39          3         37 ] :       1.0000
               188     0.000000     -7.895276    -15.790552     17.654373   :         3197 [        37         39          1 ] :       1.0000
               189     0.000000     -7.895276     15.790552     17.654373   :        59321 [         1          3         37 ] :       1.0000
               190     0.000000      7.895276    -15.790552     17.654373   :         6319 [        39         37          3 ] :       1.0000
               191     0.000000      7.895276     15.790552     17.654373   :        62443 [         3          1         39 ] :       1.0000
               192     0.000000     15.790552     -7.895276     17.654373   :         6281 [         1         37          3 ] :       1.0000
               193     0.000000     15.790552      7.895276     17.654373   :         3163 [         3         39          1 ] :       1.0000
               194     7.895276    -15.790552      0.000000     17.654373   :        62557 [        37          3         39 ] :       1.0000
               195     7.895276      0.000000    -15.790552     17.654373   :         6397 [        37         39          3 ] :       1.0000
               196     7.895276      0.000000     15.790552     17.654373   :        62521 [         1          3         39 ] :       1.0000
               197     7.895276     15.790552      0.000000     17.654373   :         6361 [         1         39          3 ] :       1.0000
               198    15.790552     -7.895276      0.000000     17.654373   :         1757 [        37          3          1 ] :       1.0000
               199    15.790552      0.000000     -7.895276     17.654373   :         4877 [        37          1          3 ] :       1.0000
               200    15.790552      0.000000      7.895276     17.654373   :         1759 [        39          3          1 ] :       1.0000
               201    15.790552      7.895276      0.000000     17.654373   :         4879 [        39          1          3 ] :       1.0000
center             center            number of pairs
  1 [Ni 3dxy]   2 [O 2py]       188
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       8
shell       1 of total       8 pairs       6
                 1    -3.947638      0.000000      0.000000      3.947638   :            1 [         1          0          0 ] :       1.0000
                 2     0.000000     -3.947638      0.000000      3.947638   :           40 [         0          1          0 ] :       1.0000
                 3     0.000000      0.000000     -3.947638      3.947638   :         1600 [         0          0          1 ] :       1.0000
                 4     0.000000      0.000000      3.947638      3.947638   :           41 [         1          1          0 ] :       1.0000
                 5     0.000000      3.947638      0.000000      3.947638   :         1601 [         1          0          1 ] :       1.0000
                 6     3.947638      0.000000      0.000000      3.947638   :         1640 [         0          1          1 ] :       1.0000
shell       2 of total       8 pairs       8
                 7    -3.947638     -3.947638     -3.947638      6.837509   :            0 [         0          0          0 ] :       1.0000
                 8    -3.947638     -3.947638      3.947638      6.837509   :        62441 [         1          1         39 ] :       1.0000
                 9    -3.947638      3.947638     -3.947638      6.837509   :         3161 [         1         39          1 ] :       1.0000
                10    -3.947638      3.947638      3.947638      6.837509   :            2 [         2          0          0 ] :       1.0000
                11     3.947638     -3.947638     -3.947638      6.837509   :         1679 [        39          1          1 ] :       1.0000
                12     3.947638     -3.947638      3.947638      6.837509   :           80 [         0          2          0 ] :       1.0000
                13     3.947638      3.947638     -3.947638      6.837509   :         3200 [         0          0          2 ] :       1.0000
                14     3.947638      3.947638      3.947638      6.837509   :         1641 [         1          1          1 ] :       1.0000
shell       3 of total       8 pairs      24
                15    -7.895276     -3.947638      0.000000      8.827187   :        62401 [         1          0         39 ] :       1.0000
                16    -7.895276      0.000000     -3.947638      8.827187   :         1561 [         1         39          0 ] :       1.0000
                17    -7.895276      0.000000      3.947638      8.827187   :        62402 [         2          0         39 ] :       1.0000
                18    -7.895276      3.947638      0.000000      8.827187   :         1562 [         2         39          0 ] :       1.0000
                19    -3.947638     -7.895276      0.000000      8.827187   :        62440 [         0          1         39 ] :       1.0000
                20    -3.947638      0.000000     -7.895276      8.827187   :         3160 [         0         39          1 ] :       1.0000
                21    -3.947638      0.000000      7.895276      8.827187   :        62442 [         2          1         39 ] :       1.0000
                22    -3.947638      7.895276      0.000000      8.827187   :         3162 [         2         39          1 ] :       1.0000
                23     0.000000     -7.895276     -3.947638      8.827187   :           79 [        39          1          0 ] :       1.0000
                24     0.000000     -7.895276      3.947638      8.827187   :        62480 [         0          2         39 ] :       1.0000
                25     0.000000     -3.947638     -7.895276      8.827187   :         1639 [        39          0          1 ] :       1.0000
                26     0.000000     -3.947638      7.895276      8.827187   :        62481 [         1          2         39 ] :       1.0000
                27     0.000000      3.947638     -7.895276      8.827187   :         4760 [         0         39          2 ] :       1.0000
                28     0.000000      3.947638      7.895276      8.827187   :           42 [         2          1          0 ] :       1.0000
                29     0.000000      7.895276     -3.947638      8.827187   :         4761 [         1         39          2 ] :       1.0000
                30     0.000000      7.895276      3.947638      8.827187   :         1602 [         2          0          1 ] :       1.0000
                31     3.947638     -7.895276      0.000000      8.827187   :          119 [        39          2          0 ] :       1.0000
                32     3.947638      0.000000     -7.895276      8.827187   :         3239 [        39          0          2 ] :       1.0000
                33     3.947638      0.000000      7.895276      8.827187   :           81 [         1          2          0 ] :       1.0000
                34     3.947638      7.895276      0.000000      8.827187   :         3201 [         1          0          2 ] :       1.0000
                35     7.895276     -3.947638      0.000000      8.827187   :         1719 [        39          2          1 ] :       1.0000
                36     7.895276      0.000000     -3.947638      8.827187   :         3279 [        39          1          2 ] :       1.0000
                37     7.895276      0.000000      3.947638      8.827187   :         1680 [         0          2          1 ] :       1.0000
                38     7.895276      3.947638      0.000000      8.827187   :         3240 [         0          1          2 ] :       1.0000
shell       4 of total       8 pairs      30
                39   -11.842914      0.000000      0.000000     11.842914   :        63962 [         2         39         39 ] :       1.0000
                40    -7.895276     -7.895276     -3.947638     11.842914   :        62400 [         0          0         39 ] :       1.0000
                41    -7.895276     -7.895276      3.947638     11.842914   :        60841 [         1          1         38 ] :       1.0000
                42    -7.895276     -3.947638     -7.895276     11.842914   :         1560 [         0         39          0 ] :       1.0000
                43    -7.895276     -3.947638      7.895276     11.842914   :        60842 [         2          1         38 ] :       1.0000
                44    -7.895276      3.947638     -7.895276     11.842914   :         3121 [         1         38          1 ] :       1.0000
                45    -7.895276      3.947638      7.895276     11.842914   :        62403 [         3          0         39 ] :       1.0000
                46    -7.895276      7.895276     -3.947638     11.842914   :         3122 [         2         38          1 ] :       1.0000
                47    -7.895276      7.895276      3.947638     11.842914   :         1563 [         3         39          0 ] :       1.0000
                48    -3.947638     -7.895276     -7.895276     11.842914   :           39 [        39          0          0 ] :       1.0000
                49    -3.947638     -7.895276      7.895276     11.842914   :        60881 [         1          2         38 ] :       1.0000
                50    -3.947638      7.895276     -7.895276     11.842914   :         4721 [         1         38          2 ] :       1.0000
                51    -3.947638      7.895276      7.895276     11.842914   :            3 [         3          0          0 ] :       1.0000
                52     0.000000    -11.842914      0.000000     11.842914   :        62519 [        39          2         39 ] :       1.0000
                53     0.000000      0.000000    -11.842914     11.842914   :         4799 [        39         39          2 ] :       1.0000
                54     0.000000      0.000000     11.842914     11.842914   :        62482 [         2          2         39 ] :       1.0000
                55     0.000000     11.842914      0.000000     11.842914   :         4762 [         2         39          2 ] :       1.0000
                56     3.947638     -7.895276     -7.895276     11.842914   :         1678 [        38          1          1 ] :       1.0000
                57     3.947638     -7.895276      7.895276     11.842914   :        62520 [         0          3         39 ] :       1.0000
                58     3.947638      7.895276     -7.895276     11.842914   :         6360 [         0         39          3 ] :       1.0000
                59     3.947638      7.895276      7.895276     11.842914   :         1642 [         2          1          1 ] :       1.0000
                60     7.895276     -7.895276     -3.947638     11.842914   :         1718 [        38          2          1 ] :       1.0000
                61     7.895276     -7.895276      3.947638     11.842914   :          159 [        39          3          0 ] :       1.0000
                62     7.895276     -3.947638     -7.895276     11.842914   :         3278 [        38          1          2 ] :       1.0000
                63     7.895276     -3.947638      7.895276     11.842914   :          120 [         0          3          0 ] :       1.0000
                64     7.895276      3.947638     -7.895276     11.842914   :         4839 [        39          0          3 ] :       1.0000
                65     7.895276      3.947638      7.895276     11.842914   :         1681 [         1          2          1 ] :       1.0000
                66     7.895276      7.895276     -3.947638     11.842914   :         4800 [         0          0          3 ] :       1.0000
                67     7.895276      7.895276      3.947638     11.842914   :         3241 [         1          1          2 ] :       1.0000
                68    11.842914      0.000000      0.000000     11.842914   :         3319 [        39          2          2 ] :       1.0000
shell       5 of total       8 pairs      24
                69   -11.842914     -3.947638     -3.947638     13.092834   :        63961 [         1         39         39 ] :       1.0000
                70   -11.842914     -3.947638      3.947638     13.092834   :        60802 [         2          0         38 ] :       1.0000
                71   -11.842914      3.947638     -3.947638     13.092834   :         1522 [         2         38          0 ] :       1.0000
                72   -11.842914      3.947638      3.947638     13.092834   :        63963 [         3         39         39 ] :       1.0000
                73    -3.947638    -11.842914     -3.947638     13.092834   :        62479 [        39          1         39 ] :       1.0000
                74    -3.947638    -11.842914      3.947638     13.092834   :        60880 [         0          2         38 ] :       1.0000
                75    -3.947638     -3.947638    -11.842914     13.092834   :         3199 [        39         39          1 ] :       1.0000
                76    -3.947638     -3.947638     11.842914     13.092834   :        60882 [         2          2         38 ] :       1.0000
                77    -3.947638      3.947638    -11.842914     13.092834   :         4720 [         0         38          2 ] :       1.0000
                78    -3.947638      3.947638     11.842914     13.092834   :        62443 [         3          1         39 ] :       1.0000
                79    -3.947638     11.842914     -3.947638     13.092834   :         4722 [         2         38          2 ] :       1.0000
                80    -3.947638     11.842914      3.947638     13.092834   :         3163 [         3         39          1 ] :       1.0000
                81     3.947638    -11.842914     -3.947638     13.092834   :          118 [        38          2          0 ] :       1.0000
                82     3.947638    -11.842914      3.947638     13.092834   :        62559 [        39          3         39 ] :       1.0000
                83     3.947638     -3.947638    -11.842914     13.092834   :         3238 [        38          0          2 ] :       1.0000
                84     3.947638     -3.947638     11.842914     13.092834   :        62521 [         1          3         39 ] :       1.0000
                85     3.947638      3.947638    -11.842914     13.092834   :         6399 [        39         39          3 ] :       1.0000
                86     3.947638      3.947638     11.842914     13.092834   :           82 [         2          2          0 ] :       1.0000
                87     3.947638     11.842914     -3.947638     13.092834   :         6361 [         1         39          3 ] :       1.0000
                88     3.947638     11.842914      3.947638     13.092834   :         3202 [         2          0          2 ] :       1.0000
                89    11.842914     -3.947638     -3.947638     13.092834   :         3318 [        38          2          2 ] :       1.0000
                90    11.842914     -3.947638      3.947638     13.092834   :         1759 [        39          3          1 ] :       1.0000
                91    11.842914      3.947638     -3.947638     13.092834   :         4879 [        39          1          3 ] :       1.0000
                92    11.842914      3.947638      3.947638     13.092834   :         3280 [         0          2          2 ] :       1.0000
shell       6 of total       8 pairs      24
                93   -11.842914     -7.895276      0.000000     14.233411   :        60801 [         1          0         38 ] :       1.0000
                94   -11.842914      0.000000     -7.895276     14.233411   :         1521 [         1         38          0 ] :       1.0000
                95   -11.842914      0.000000      7.895276     14.233411   :        60803 [         3          0         38 ] :       1.0000
                96   -11.842914      7.895276      0.000000     14.233411   :         1523 [         3         38          0 ] :       1.0000
                97    -7.895276    -11.842914      0.000000     14.233411   :        60840 [         0          1         38 ] :       1.0000
                98    -7.895276      0.000000    -11.842914     14.233411   :         3120 [         0         38          1 ] :       1.0000
                99    -7.895276      0.000000     11.842914     14.233411   :        60843 [         3          1         38 ] :       1.0000
               100    -7.895276     11.842914      0.000000     14.233411   :         3123 [         3         38          1 ] :       1.0000
               101     0.000000    -11.842914     -7.895276     14.233411   :           78 [        38          1          0 ] :       1.0000
               102     0.000000    -11.842914      7.895276     14.233411   :        60920 [         0          3         38 ] :       1.0000
               103     0.000000     -7.895276    -11.842914     14.233411   :         1638 [        38          0          1 ] :       1.0000
               104     0.000000     -7.895276     11.842914     14.233411   :        60921 [         1          3         38 ] :       1.0000
               105     0.000000      7.895276    -11.842914     14.233411   :         6320 [         0         38          3 ] :       1.0000
               106     0.000000      7.895276     11.842914     14.233411   :           43 [         3          1          0 ] :       1.0000
               107     0.000000     11.842914     -7.895276     14.233411   :         6321 [         1         38          3 ] :       1.0000
               108     0.000000     11.842914      7.895276     14.233411   :         1603 [         3          0          1 ] :       1.0000
               109     7.895276    -11.842914      0.000000     14.233411   :          158 [        38          3          0 ] :       1.0000
               110     7.895276      0.000000    -11.842914     14.233411   :         4838 [        38          0          3 ] :       1.0000
               111     7.895276      0.000000     11.842914     14.233411   :          121 [         1          3          0 ] :       1.0000
               112     7.895276     11.842914      0.000000     14.233411   :         4801 [         1          0          3 ] :       1.0000
               113    11.842914     -7.895276      0.000000     14.233411   :         1758 [        38          3          1 ] :       1.0000
               114    11.842914      0.000000     -7.895276     14.233411   :         4878 [        38          1          3 ] :       1.0000
               115    11.842914      0.000000      7.895276     14.233411   :         1720 [         0          3          1 ] :       1.0000
               116    11.842914      7.895276      0.000000     14.233411   :         4840 [         0          1          3 ] :       1.0000
shell       7 of total       8 pairs      48
               117   -15.790552     -3.947638      0.000000     16.276528   :        62362 [         2         39         38 ] :       1.0000
               118   -15.790552      0.000000     -3.947638     16.276528   :        63922 [         2         38         39 ] :       1.0000
               119   -15.790552      0.000000      3.947638     16.276528   :        62363 [         3         39         38 ] :       1.0000
               120   -15.790552      3.947638      0.000000     16.276528   :        63923 [         3         38         39 ] :       1.0000
               121   -11.842914     -7.895276     -7.895276     16.276528   :        63960 [         0         39         39 ] :       1.0000
               122   -11.842914     -7.895276      7.895276     16.276528   :        59242 [         2          1         37 ] :       1.0000
               123   -11.842914      7.895276     -7.895276     16.276528   :         3082 [         2         37          1 ] :       1.0000
               124   -11.842914      7.895276      7.895276     16.276528   :        63964 [         4         39         39 ] :       1.0000
               125    -7.895276    -11.842914     -7.895276     16.276528   :        62439 [        39          0         39 ] :       1.0000
               126    -7.895276    -11.842914      7.895276     16.276528   :        59281 [         1          2         37 ] :       1.0000
               127    -7.895276     -7.895276    -11.842914     16.276528   :         1599 [        39         39          0 ] :       1.0000
               128    -7.895276     -7.895276     11.842914     16.276528   :        59282 [         2          2         37 ] :       1.0000
               129    -7.895276      7.895276    -11.842914     16.276528   :         4681 [         1         37          2 ] :       1.0000
               130    -7.895276      7.895276     11.842914     16.276528   :        62404 [         4          0         39 ] :       1.0000
               131    -7.895276     11.842914     -7.895276     16.276528   :         4682 [         2         37          2 ] :       1.0000
               132    -7.895276     11.842914      7.895276     16.276528   :         1564 [         4         39          0 ] :       1.0000
               133    -3.947638    -15.790552      0.000000     16.276528   :        60919 [        39          2         38 ] :       1.0000
               134    -3.947638      0.000000    -15.790552     16.276528   :         4759 [        39         38          2 ] :       1.0000
               135    -3.947638      0.000000     15.790552     16.276528   :        60883 [         3          2         38 ] :       1.0000
               136    -3.947638     15.790552      0.000000     16.276528   :         4723 [         3         38          2 ] :       1.0000
               137     0.000000    -15.790552     -3.947638     16.276528   :        62518 [        38          2         39 ] :       1.0000
               138     0.000000    -15.790552      3.947638     16.276528   :        60959 [        39          3         38 ] :       1.0000
               139     0.000000     -3.947638    -15.790552     16.276528   :         4798 [        38         39          2 ] :       1.0000
               140     0.000000     -3.947638     15.790552     16.276528   :        60922 [         2          3         38 ] :       1.0000
               141     0.000000      3.947638    -15.790552     16.276528   :         6359 [        39         38          3 ] :       1.0000
               142     0.000000      3.947638     15.790552     16.276528   :        62483 [         3          2         39 ] :       1.0000
               143     0.000000     15.790552     -3.947638     16.276528   :         6322 [         2         38          3 ] :       1.0000
               144     0.000000     15.790552      3.947638     16.276528   :         4763 [         3         39          2 ] :       1.0000
               145     3.947638    -15.790552      0.000000     16.276528   :        62558 [        38          3         39 ] :       1.0000
               146     3.947638      0.000000    -15.790552     16.276528   :         6398 [        38         39          3 ] :       1.0000
               147     3.947638      0.000000     15.790552     16.276528   :        62522 [         2          3         39 ] :       1.0000
               148     3.947638     15.790552      0.000000     16.276528   :         6362 [         2         39          3 ] :       1.0000
               149     7.895276    -11.842914     -7.895276     16.276528   :         1717 [        37          2          1 ] :       1.0000
               150     7.895276    -11.842914      7.895276     16.276528   :        62599 [        39          4         39 ] :       1.0000
               151     7.895276     -7.895276    -11.842914     16.276528   :         3277 [        37          1          2 ] :       1.0000
               152     7.895276     -7.895276     11.842914     16.276528   :        62560 [         0          4         39 ] :       1.0000
               153     7.895276      7.895276    -11.842914     16.276528   :         7999 [        39         39          4 ] :       1.0000
               154     7.895276      7.895276     11.842914     16.276528   :         1682 [         2          2          1 ] :       1.0000
               155     7.895276     11.842914     -7.895276     16.276528   :         7960 [         0         39          4 ] :       1.0000
               156     7.895276     11.842914      7.895276     16.276528   :         3242 [         2          1          2 ] :       1.0000
               157    11.842914     -7.895276     -7.895276     16.276528   :         3317 [        37          2          2 ] :       1.0000
               158    11.842914     -7.895276      7.895276     16.276528   :          199 [        39          4          0 ] :       1.0000
               159    11.842914      7.895276     -7.895276     16.276528   :         6439 [        39          0          4 ] :       1.0000
               160    11.842914      7.895276      7.895276     16.276528   :         3281 [         1          2          2 ] :       1.0000
               161    15.790552     -3.947638      0.000000     16.276528   :         3358 [        38          3          2 ] :       1.0000
               162    15.790552      0.000000     -3.947638     16.276528   :         4918 [        38          2          3 ] :       1.0000
               163    15.790552      0.000000      3.947638     16.276528   :         3359 [        39          3          2 ] :       1.0000
               164    15.790552      3.947638      0.000000     16.276528   :         4919 [        39          2          3 ] :       1.0000
shell       8 of total       8 pairs      24
               165   -11.842914    -11.842914     -3.947638     17.207355   :        60800 [         0          0         38 ] :       1.0000
               166   -11.842914    -11.842914      3.947638     17.207355   :        59241 [         1          1         37 ] :       1.0000
               167   -11.842914     -3.947638    -11.842914     17.207355   :         1520 [         0         38          0 ] :       1.0000
               168   -11.842914     -3.947638     11.842914     17.207355   :        59243 [         3          1         37 ] :       1.0000
               169   -11.842914      3.947638    -11.842914     17.207355   :         3081 [         1         37          1 ] :       1.0000
               170   -11.842914      3.947638     11.842914     17.207355   :        60804 [         4          0         38 ] :       1.0000
               171   -11.842914     11.842914     -3.947638     17.207355   :         3083 [         3         37          1 ] :       1.0000
               172   -11.842914     11.842914      3.947638     17.207355   :         1524 [         4         38          0 ] :       1.0000
               173    -3.947638    -11.842914    -11.842914     17.207355   :           38 [        38          0          0 ] :       1.0000
               174    -3.947638    -11.842914     11.842914     17.207355   :        59321 [         1          3         37 ] :       1.0000
               175    -3.947638     11.842914    -11.842914     17.207355   :         6281 [         1         37          3 ] :       1.0000
               176    -3.947638     11.842914     11.842914     17.207355   :            4 [         4          0          0 ] :       1.0000
               177     3.947638    -11.842914    -11.842914     17.207355   :         1677 [        37          1          1 ] :       1.0000
               178     3.947638    -11.842914     11.842914     17.207355   :        60960 [         0          4         38 ] :       1.0000
               179     3.947638     11.842914    -11.842914     17.207355   :         7920 [         0         38          4 ] :       1.0000
               180     3.947638     11.842914     11.842914     17.207355   :         1643 [         3          1          1 ] :       1.0000
               181    11.842914    -11.842914     -3.947638     17.207355   :         1757 [        37          3          1 ] :       1.0000
               182    11.842914    -11.842914      3.947638     17.207355   :          198 [        38          4          0 ] :       1.0000
               183    11.842914     -3.947638    -11.842914     17.207355   :         4877 [        37          1          3 ] :       1.0000
               184    11.842914     -3.947638     11.842914     17.207355   :          160 [         0          4          0 ] :       1.0000
               185    11.842914      3.947638    -11.842914     17.207355   :         6438 [        38          0          4 ] :       1.0000
               186    11.842914      3.947638     11.842914     17.207355   :         1721 [         1          3          1 ] :       1.0000
               187    11.842914     11.842914     -3.947638     17.207355   :         6400 [         0          0          4 ] :       1.0000
               188    11.842914     11.842914      3.947638     17.207355   :         4841 [         1          1          3 ] :       1.0000
center             center            number of pairs
  2 [O 2py]   1 [Ni 3dxy]       188
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:       8
shell       1 of total       8 pairs       6
                 1    -3.947638      0.000000      0.000000      3.947638   :        63960 [         0         39         39 ] :       1.0000
                 2     0.000000     -3.947638      0.000000      3.947638   :        62439 [        39          0         39 ] :       1.0000
                 3     0.000000      0.000000     -3.947638      3.947638   :         1599 [        39         39          0 ] :       1.0000
                 4     0.000000      0.000000      3.947638      3.947638   :        62400 [         0          0         39 ] :       1.0000
                 5     0.000000      3.947638      0.000000      3.947638   :         1560 [         0         39          0 ] :       1.0000
                 6     3.947638      0.000000      0.000000      3.947638   :           39 [        39          0          0 ] :       1.0000
shell       2 of total       8 pairs       8
                 7    -3.947638     -3.947638     -3.947638      6.837509   :        63999 [        39         39         39 ] :       1.0000
                 8    -3.947638     -3.947638      3.947638      6.837509   :        60800 [         0          0         38 ] :       1.0000
                 9    -3.947638      3.947638     -3.947638      6.837509   :         1520 [         0         38          0 ] :       1.0000
                10    -3.947638      3.947638      3.947638      6.837509   :        63961 [         1         39         39 ] :       1.0000
                11     3.947638     -3.947638     -3.947638      6.837509   :           38 [        38          0          0 ] :       1.0000
                12     3.947638     -3.947638      3.947638      6.837509   :        62479 [        39          1         39 ] :       1.0000
                13     3.947638      3.947638     -3.947638      6.837509   :         3199 [        39         39          1 ] :       1.0000
                14     3.947638      3.947638      3.947638      6.837509   :            0 [         0          0          0 ] :       1.0000
shell       3 of total       8 pairs      24
                15    -7.895276     -3.947638      0.000000      8.827187   :        62360 [         0         39         38 ] :       1.0000
                16    -7.895276      0.000000     -3.947638      8.827187   :        63920 [         0         38         39 ] :       1.0000
                17    -7.895276      0.000000      3.947638      8.827187   :        62361 [         1         39         38 ] :       1.0000
                18    -7.895276      3.947638      0.000000      8.827187   :        63921 [         1         38         39 ] :       1.0000
                19    -3.947638     -7.895276      0.000000      8.827187   :        60839 [        39          0         38 ] :       1.0000
                20    -3.947638      0.000000     -7.895276      8.827187   :         1559 [        39         38          0 ] :       1.0000
                21    -3.947638      0.000000      7.895276      8.827187   :        60801 [         1          0         38 ] :       1.0000
                22    -3.947638      7.895276      0.000000      8.827187   :         1521 [         1         38          0 ] :       1.0000
                23     0.000000     -7.895276     -3.947638      8.827187   :        62438 [        38          0         39 ] :       1.0000
                24     0.000000     -7.895276      3.947638      8.827187   :        60879 [        39          1         38 ] :       1.0000
                25     0.000000     -3.947638     -7.895276      8.827187   :         1598 [        38         39          0 ] :       1.0000
                26     0.000000     -3.947638      7.895276      8.827187   :        60840 [         0          1         38 ] :       1.0000
                27     0.000000      3.947638     -7.895276      8.827187   :         3159 [        39         38          1 ] :       1.0000
                28     0.000000      3.947638      7.895276      8.827187   :        62401 [         1          0         39 ] :       1.0000
                29     0.000000      7.895276     -3.947638      8.827187   :         3120 [         0         38          1 ] :       1.0000
                30     0.000000      7.895276      3.947638      8.827187   :         1561 [         1         39          0 ] :       1.0000
                31     3.947638     -7.895276      0.000000      8.827187   :        62478 [        38          1         39 ] :       1.0000
                32     3.947638      0.000000     -7.895276      8.827187   :         3198 [        38         39          1 ] :       1.0000
                33     3.947638      0.000000      7.895276      8.827187   :        62440 [         0          1         39 ] :       1.0000
                34     3.947638      7.895276      0.000000      8.827187   :         3160 [         0         39          1 ] :       1.0000
                35     7.895276     -3.947638      0.000000      8.827187   :           78 [        38          1          0 ] :       1.0000
                36     7.895276      0.000000     -3.947638      8.827187   :         1638 [        38          0          1 ] :       1.0000
                37     7.895276      0.000000      3.947638      8.827187   :           79 [        39          1          0 ] :       1.0000
                38     7.895276      3.947638      0.000000      8.827187   :         1639 [        39          0          1 ] :       1.0000
shell       4 of total       8 pairs      30
                39   -11.842914      0.000000      0.000000     11.842914   :        62321 [         1         38         38 ] :       1.0000
                40    -7.895276     -7.895276     -3.947638     11.842914   :        62399 [        39         39         38 ] :       1.0000
                41    -7.895276     -7.895276      3.947638     11.842914   :        59200 [         0          0         37 ] :       1.0000
                42    -7.895276     -3.947638     -7.895276     11.842914   :        63959 [        39         38         39 ] :       1.0000
                43    -7.895276     -3.947638      7.895276     11.842914   :        59201 [         1          0         37 ] :       1.0000
                44    -7.895276      3.947638     -7.895276     11.842914   :         1480 [         0         37          0 ] :       1.0000
                45    -7.895276      3.947638      7.895276     11.842914   :        62362 [         2         39         38 ] :       1.0000
                46    -7.895276      7.895276     -3.947638     11.842914   :         1481 [         1         37          0 ] :       1.0000
                47    -7.895276      7.895276      3.947638     11.842914   :        63922 [         2         38         39 ] :       1.0000
                48    -3.947638     -7.895276     -7.895276     11.842914   :        63998 [        38         39         39 ] :       1.0000
                49    -3.947638     -7.895276      7.895276     11.842914   :        59240 [         0          1         37 ] :       1.0000
                50    -3.947638      7.895276     -7.895276     11.842914   :         3080 [         0         37          1 ] :       1.0000
                51    -3.947638      7.895276      7.895276     11.842914   :        63962 [         2         39         39 ] :       1.0000
                52     0.000000    -11.842914      0.000000     11.842914   :        60878 [        38          1         38 ] :       1.0000
                53     0.000000      0.000000    -11.842914     11.842914   :         3158 [        38         38          1 ] :       1.0000
                54     0.000000      0.000000     11.842914     11.842914   :        60841 [         1          1         38 ] :       1.0000
                55     0.000000     11.842914      0.000000     11.842914   :         3121 [         1         38          1 ] :       1.0000
                56     3.947638     -7.895276     -7.895276     11.842914   :           37 [        37          0          0 ] :       1.0000
                57     3.947638     -7.895276      7.895276     11.842914   :        60919 [        39          2         38 ] :       1.0000
                58     3.947638      7.895276     -7.895276     11.842914   :         4759 [        39         38          2 ] :       1.0000
                59     3.947638      7.895276      7.895276     11.842914   :            1 [         1          0          0 ] :       1.0000
                60     7.895276     -7.895276     -3.947638     11.842914   :           77 [        37          1          0 ] :       1.0000
                61     7.895276     -7.895276      3.947638     11.842914   :        62518 [        38          2         39 ] :       1.0000
                62     7.895276     -3.947638     -7.895276     11.842914   :         1637 [        37          0          1 ] :       1.0000
                63     7.895276     -3.947638      7.895276     11.842914   :        62519 [        39          2         39 ] :       1.0000
                64     7.895276      3.947638     -7.895276     11.842914   :         4798 [        38         39          2 ] :       1.0000
                65     7.895276      3.947638      7.895276     11.842914   :           40 [         0          1          0 ] :       1.0000
                66     7.895276      7.895276     -3.947638     11.842914   :         4799 [        39         39          2 ] :       1.0000
                67     7.895276      7.895276      3.947638     11.842914   :         1600 [         0          0          1 ] :       1.0000
                68    11.842914      0.000000      0.000000     11.842914   :         1678 [        38          1          1 ] :       1.0000
shell       5 of total       8 pairs      24
                69   -11.842914     -3.947638     -3.947638     13.092834   :        62320 [         0         38         38 ] :       1.0000
                70   -11.842914     -3.947638      3.947638     13.092834   :        60761 [         1         39         37 ] :       1.0000
                71   -11.842914      3.947638     -3.947638     13.092834   :        63881 [         1         37         39 ] :       1.0000
                72   -11.842914      3.947638      3.947638     13.092834   :        62322 [         2         38         38 ] :       1.0000
                73    -3.947638    -11.842914     -3.947638     13.092834   :        60838 [        38          0         38 ] :       1.0000
                74    -3.947638    -11.842914      3.947638     13.092834   :        59279 [        39          1         37 ] :       1.0000
                75    -3.947638     -3.947638    -11.842914     13.092834   :         1558 [        38         38          0 ] :       1.0000
                76    -3.947638     -3.947638     11.842914     13.092834   :        59241 [         1          1         37 ] :       1.0000
                77    -3.947638      3.947638    -11.842914     13.092834   :         3119 [        39         37          1 ] :       1.0000
                78    -3.947638      3.947638     11.842914     13.092834   :        60802 [         2          0         38 ] :       1.0000
                79    -3.947638     11.842914     -3.947638     13.092834   :         3081 [         1         37          1 ] :       1.0000
                80    -3.947638     11.842914      3.947638     13.092834   :         1522 [         2         38          0 ] :       1.0000
                81     3.947638    -11.842914     -3.947638     13.092834   :        62477 [        37          1         39 ] :       1.0000
                82     3.947638    -11.842914      3.947638     13.092834   :        60918 [        38          2         38 ] :       1.0000
                83     3.947638     -3.947638    -11.842914     13.092834   :         3197 [        37         39          1 ] :       1.0000
                84     3.947638     -3.947638     11.842914     13.092834   :        60880 [         0          2         38 ] :       1.0000
                85     3.947638      3.947638    -11.842914     13.092834   :         4758 [        38         38          2 ] :       1.0000
                86     3.947638      3.947638     11.842914     13.092834   :        62441 [         1          1         39 ] :       1.0000
                87     3.947638     11.842914     -3.947638     13.092834   :         4720 [         0         38          2 ] :       1.0000
                88     3.947638     11.842914      3.947638     13.092834   :         3161 [         1         39          1 ] :       1.0000
                89    11.842914     -3.947638     -3.947638     13.092834   :         1677 [        37          1          1 ] :       1.0000
                90    11.842914     -3.947638      3.947638     13.092834   :          118 [        38          2          0 ] :       1.0000
                91    11.842914      3.947638     -3.947638     13.092834   :         3238 [        38          0          2 ] :       1.0000
                92    11.842914      3.947638      3.947638     13.092834   :         1679 [        39          1          1 ] :       1.0000
shell       6 of total       8 pairs      24
                93   -11.842914     -7.895276      0.000000     14.233411   :        60760 [         0         39         37 ] :       1.0000
                94   -11.842914      0.000000     -7.895276     14.233411   :        63880 [         0         37         39 ] :       1.0000
                95   -11.842914      0.000000      7.895276     14.233411   :        60762 [         2         39         37 ] :       1.0000
                96   -11.842914      7.895276      0.000000     14.233411   :        63882 [         2         37         39 ] :       1.0000
                97    -7.895276    -11.842914      0.000000     14.233411   :        59239 [        39          0         37 ] :       1.0000
                98    -7.895276      0.000000    -11.842914     14.233411   :         1519 [        39         37          0 ] :       1.0000
                99    -7.895276      0.000000     11.842914     14.233411   :        59202 [         2          0         37 ] :       1.0000
               100    -7.895276     11.842914      0.000000     14.233411   :         1482 [         2         37          0 ] :       1.0000
               101     0.000000    -11.842914     -7.895276     14.233411   :        62437 [        37          0         39 ] :       1.0000
               102     0.000000    -11.842914      7.895276     14.233411   :        59319 [        39          2         37 ] :       1.0000
               103     0.000000     -7.895276    -11.842914     14.233411   :         1597 [        37         39          0 ] :       1.0000
               104     0.000000     -7.895276     11.842914     14.233411   :        59280 [         0          2         37 ] :       1.0000
               105    -0.000000      7.895276    -11.842914     14.233411   :         4719 [        39         37          2 ] :       1.0000
               106     0.000000      7.895276     11.842914     14.233411   :        62402 [         2          0         39 ] :       1.0000
               107    -0.000000     11.842914     -7.895276     14.233411   :         4680 [         0         37          2 ] :       1.0000
               108     0.000000     11.842914      7.895276     14.233411   :         1562 [         2         39          0 ] :       1.0000
               109     7.895276    -11.842914     -0.000000     14.233411   :        62517 [        37          2         39 ] :       1.0000
               110     7.895276     -0.000000    -11.842914     14.233411   :         4797 [        37         39          2 ] :       1.0000
               111     7.895276      0.000000     11.842914     14.233411   :        62480 [         0          2         39 ] :       1.0000
               112     7.895276     11.842914      0.000000     14.233411   :         4760 [         0         39          2 ] :       1.0000
               113    11.842914     -7.895276     -0.000000     14.233411   :          117 [        37          2          0 ] :       1.0000
               114    11.842914     -0.000000     -7.895276     14.233411   :         3237 [        37          0          2 ] :       1.0000
               115    11.842914      0.000000      7.895276     14.233411   :          119 [        39          2          0 ] :       1.0000
               116    11.842914      7.895276      0.000000     14.233411   :         3239 [        39          0          2 ] :       1.0000
shell       7 of total       8 pairs      48
               117   -15.790552     -3.947638      0.000000     16.276528   :        60721 [         1         38         37 ] :       1.0000
               118   -15.790552      0.000000     -3.947638     16.276528   :        62281 [         1         37         38 ] :       1.0000
               119   -15.790552      0.000000      3.947638     16.276528   :        60722 [         2         38         37 ] :       1.0000
               120   -15.790552      3.947638      0.000000     16.276528   :        62282 [         2         37         38 ] :       1.0000
               121   -11.842914     -7.895276     -7.895276     16.276528   :        62359 [        39         38         38 ] :       1.0000
               122   -11.842914     -7.895276      7.895276     16.276528   :        57601 [         1          0         36 ] :       1.0000
               123   -11.842914      7.895276     -7.895276     16.276528   :         1441 [         1         36          0 ] :       1.0000
               124   -11.842914      7.895276      7.895276     16.276528   :        62323 [         3         38         38 ] :       1.0000
               125    -7.895276    -11.842914     -7.895276     16.276528   :        62398 [        38         39         38 ] :       1.0000
               126    -7.895276    -11.842914      7.895276     16.276528   :        57640 [         0          1         36 ] :       1.0000
               127    -7.895276     -7.895276    -11.842914     16.276528   :        63958 [        38         38         39 ] :       1.0000
               128    -7.895276     -7.895276     11.842914     16.276528   :        57641 [         1          1         36 ] :       1.0000
               129    -7.895276      7.895276    -11.842914     16.276528   :         3040 [         0         36          1 ] :       1.0000
               130    -7.895276      7.895276     11.842914     16.276528   :        62363 [         3         39         38 ] :       1.0000
               131    -7.895276     11.842914     -7.895276     16.276528   :         3041 [         1         36          1 ] :       1.0000
               132    -7.895276     11.842914      7.895276     16.276528   :        63923 [         3         38         39 ] :       1.0000
               133    -3.947638    -15.790552      0.000000     16.276528   :        59278 [        38          1         37 ] :       1.0000
               134    -3.947638      0.000000    -15.790552     16.276528   :         3118 [        38         37          1 ] :       1.0000
               135    -3.947638      0.000000     15.790552     16.276528   :        59242 [         2          1         37 ] :       1.0000
               136    -3.947638     15.790552      0.000000     16.276528   :         3082 [         2         37          1 ] :       1.0000
               137     0.000000    -15.790552     -3.947638     16.276528   :        60877 [        37          1         38 ] :       1.0000
               138     0.000000    -15.790552      3.947638     16.276528   :        59318 [        38          2         37 ] :       1.0000
               139     0.000000     -3.947638    -15.790552     16.276528   :         3157 [        37         38          1 ] :       1.0000
               140     0.000000     -3.947638     15.790552     16.276528   :        59281 [         1          2         37 ] :       1.0000
               141    -0.000000      3.947638    -15.790552     16.276528   :         4718 [        38         37          2 ] :       1.0000
               142     0.000000      3.947638     15.790552     16.276528   :        60842 [         2          1         38 ] :       1.0000
               143    -0.000000     15.790552     -3.947638     16.276528   :         4681 [         1         37          2 ] :       1.0000
               144     0.000000     15.790552      3.947638     16.276528   :         3122 [         2         38          1 ] :       1.0000
               145     3.947638    -15.790552     -0.000000     16.276528   :        60917 [        37          2         38 ] :       1.0000
               146     3.947638     -0.000000    -15.790552     16.276528   :         4757 [        37         38          2 ] :       1.0000
               147     3.947638      0.000000     15.790552     16.276528   :        60881 [         1          2         38 ] :       1.0000
               148     3.947638     15.790552      0.000000     16.276528   :         4721 [         1         38          2 ] :       1.0000
               149     7.895276    -11.842914     -7.895276     16.276528   :           76 [        36          1          0 ] :       1.0000
               150     7.895276    -11.842914      7.895276     16.276528   :        60958 [        38          3         38 ] :       1.0000
               151     7.895276     -7.895276    -11.842914     16.276528   :         1636 [        36          0          1 ] :       1.0000
               152     7.895276     -7.895276     11.842914     16.276528   :        60959 [        39          3         38 ] :       1.0000
               153     7.895276      7.895276    -11.842914     16.276528   :         6358 [        38         38          3 ] :       1.0000
               154     7.895276      7.895276     11.842914     16.276528   :           41 [         1          1          0 ] :       1.0000
               155     7.895276     11.842914     -7.895276     16.276528   :         6359 [        39         38          3 ] :       1.0000
               156     7.895276     11.842914      7.895276     16.276528   :         1601 [         1          0          1 ] :       1.0000
               157    11.842914     -7.895276     -7.895276     16.276528   :         1676 [        36          1          1 ] :       1.0000
               158    11.842914     -7.895276      7.895276     16.276528   :        62558 [        38          3         39 ] :       1.0000
               159    11.842914      7.895276     -7.895276     16.276528   :         6398 [        38         39          3 ] :       1.0000
               160    11.842914      7.895276      7.895276     16.276528   :         1640 [         0          1          1 ] :       1.0000
               161    15.790552     -3.947638     -0.000000     16.276528   :         1717 [        37          2          1 ] :       1.0000
               162    15.790552     -0.000000     -3.947638     16.276528   :         3277 [        37          1          2 ] :       1.0000
               163    15.790552      0.000000      3.947638     16.276528   :         1718 [        38          2          1 ] :       1.0000
               164    15.790552      3.947638      0.000000     16.276528   :         3278 [        38          1          2 ] :       1.0000
shell       8 of total       8 pairs      24
               165   -11.842914    -11.842914     -3.947638     17.207355   :        60799 [        39         39         37 ] :       1.0000
               166   -11.842914    -11.842914      3.947638     17.207355   :        57600 [         0          0         36 ] :       1.0000
               167   -11.842914     -3.947638    -11.842914     17.207355   :        63919 [        39         37         39 ] :       1.0000
               168   -11.842914     -3.947638     11.842914     17.207355   :        57602 [         2          0         36 ] :       1.0000
               169   -11.842914      3.947638    -11.842914     17.207355   :         1440 [         0         36          0 ] :       1.0000
               170   -11.842914      3.947638     11.842914     17.207355   :        60763 [         3         39         37 ] :       1.0000
               171   -11.842914     11.842914     -3.947638     17.207355   :         1442 [         2         36          0 ] :       1.0000
               172   -11.842914     11.842914      3.947638     17.207355   :        63883 [         3         37         39 ] :       1.0000
               173    -3.947638    -11.842914    -11.842914     17.207355   :        63997 [        37         39         39 ] :       1.0000
               174    -3.947638    -11.842914     11.842914     17.207355   :        57680 [         0          2         36 ] :       1.0000
               175    -3.947638     11.842914    -11.842914     17.207355   :         4640 [         0         36          2 ] :       1.0000
               176    -3.947638     11.842914     11.842914     17.207355   :        63963 [         3         39         39 ] :       1.0000
               177     3.947638    -11.842914    -11.842914     17.207355   :           36 [        36          0          0 ] :       1.0000
               178     3.947638    -11.842914     11.842914     17.207355   :        59359 [        39          3         37 ] :       1.0000
               179     3.947638     11.842914    -11.842914     17.207355   :         6319 [        39         37          3 ] :       1.0000
               180     3.947638     11.842914     11.842914     17.207355   :            2 [         2          0          0 ] :       1.0000
               181    11.842914    -11.842914     -3.947638     17.207355   :          116 [        36          2          0 ] :       1.0000
               182    11.842914    -11.842914      3.947638     17.207355   :        62557 [        37          3         39 ] :       1.0000
               183    11.842914     -3.947638    -11.842914     17.207355   :         3236 [        36          0          2 ] :       1.0000
               184    11.842914     -3.947638     11.842914     17.207355   :        62559 [        39          3         39 ] :       1.0000
               185    11.842914      3.947638    -11.842914     17.207355   :         6397 [        37         39          3 ] :       1.0000
               186    11.842914      3.947638     11.842914     17.207355   :           80 [         0          2          0 ] :       1.0000
               187    11.842914     11.842914     -3.947638     17.207355   :         6399 [        39         39          3 ] :       1.0000
               188    11.842914     11.842914      3.947638     17.207355   :         3200 [         0          0          2 ] :       1.0000
center             center            number of pairs
  2 [O 2py]   2 [O 2py]       201
               no        px            py            pz           |p|                   id             ijk                             weight
max shells:      11
shell       1 of total      11 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :            0 [         0          0          0 ] :       1.0000
shell       2 of total      11 pairs      12
                 2    -3.947638     -3.947638      0.000000      5.582803   :        62400 [         0          0         39 ] :       1.0000
                 3    -3.947638      0.000000     -3.947638      5.582803   :         1560 [         0         39          0 ] :       1.0000
                 4    -3.947638      0.000000      3.947638      5.582803   :        62401 [         1          0         39 ] :       1.0000
                 5    -3.947638      3.947638      0.000000      5.582803   :         1561 [         1         39          0 ] :       1.0000
                 6     0.000000     -3.947638     -3.947638      5.582803   :           39 [        39          0          0 ] :       1.0000
                 7     0.000000     -3.947638      3.947638      5.582803   :        62440 [         0          1         39 ] :       1.0000
                 8     0.000000      3.947638     -3.947638      5.582803   :         3160 [         0         39          1 ] :       1.0000
                 9     0.000000      3.947638      3.947638      5.582803   :            1 [         1          0          0 ] :       1.0000
                10     3.947638     -3.947638      0.000000      5.582803   :           79 [        39          1          0 ] :       1.0000
                11     3.947638      0.000000     -3.947638      5.582803   :         1639 [        39          0          1 ] :       1.0000
                12     3.947638      0.000000      3.947638      5.582803   :           40 [         0          1          0 ] :       1.0000
                13     3.947638      3.947638      0.000000      5.582803   :         1600 [         0          0          1 ] :       1.0000
shell       3 of total      11 pairs       6
                14    -7.895276      0.000000      0.000000      7.895276   :        63961 [         1         39         39 ] :       1.0000
                15     0.000000     -7.895276      0.000000      7.895276   :        62479 [        39          1         39 ] :       1.0000
                16     0.000000      0.000000     -7.895276      7.895276   :         3199 [        39         39          1 ] :       1.0000
                17     0.000000      0.000000      7.895276      7.895276   :        62441 [         1          1         39 ] :       1.0000
                18     0.000000      7.895276      0.000000      7.895276   :         3161 [         1         39          1 ] :       1.0000
                19     7.895276      0.000000      0.000000      7.895276   :         1679 [        39          1          1 ] :       1.0000
shell       4 of total      11 pairs      24
                20    -7.895276     -3.947638     -3.947638      9.669698   :        63960 [         0         39         39 ] :       1.0000
                21    -7.895276     -3.947638      3.947638      9.669698   :        60801 [         1          0         38 ] :       1.0000
                22    -7.895276      3.947638     -3.947638      9.669698   :         1521 [         1         38          0 ] :       1.0000
                23    -7.895276      3.947638      3.947638      9.669698   :        63962 [         2         39         39 ] :       1.0000
                24    -3.947638     -7.895276     -3.947638      9.669698   :        62439 [        39          0         39 ] :       1.0000
                25    -3.947638     -7.895276      3.947638      9.669698   :        60840 [         0          1         38 ] :       1.0000
                26    -3.947638     -3.947638     -7.895276      9.669698   :         1599 [        39         39          0 ] :       1.0000
                27    -3.947638     -3.947638      7.895276      9.669698   :        60841 [         1          1         38 ] :       1.0000
                28    -3.947638      3.947638     -7.895276      9.669698   :         3120 [         0         38          1 ] :       1.0000
                29    -3.947638      3.947638      7.895276      9.669698   :        62402 [         2          0         39 ] :       1.0000
                30    -3.947638      7.895276     -3.947638      9.669698   :         3121 [         1         38          1 ] :       1.0000
                31    -3.947638      7.895276      3.947638      9.669698   :         1562 [         2         39          0 ] :       1.0000
                32     3.947638     -7.895276     -3.947638      9.669698   :           78 [        38          1          0 ] :       1.0000
                33     3.947638     -7.895276      3.947638      9.669698   :        62519 [        39          2         39 ] :       1.0000
                34     3.947638     -3.947638     -7.895276      9.669698   :         1638 [        38          0          1 ] :       1.0000
                35     3.947638     -3.947638      7.895276      9.669698   :        62480 [         0          2         39 ] :       1.0000
                36     3.947638      3.947638     -7.895276      9.669698   :         4799 [        39         39          2 ] :       1.0000
                37     3.947638      3.947638      7.895276      9.669698   :           41 [         1          1          0 ] :       1.0000
                38     3.947638      7.895276     -3.947638      9.669698   :         4760 [         0         39          2 ] :       1.0000
                39     3.947638      7.895276      3.947638      9.669698   :         1601 [         1          0          1 ] :       1.0000
                40     7.895276     -3.947638     -3.947638      9.669698   :         1678 [        38          1          1 ] :       1.0000
                41     7.895276     -3.947638      3.947638      9.669698   :          119 [        39          2          0 ] :       1.0000
                42     7.895276      3.947638     -3.947638      9.669698   :         3239 [        39          0          2 ] :       1.0000
                43     7.895276      3.947638      3.947638      9.669698   :         1640 [         0          1          1 ] :       1.0000
shell       5 of total      11 pairs      12
                44    -7.895276     -7.895276      0.000000     11.165606   :        60800 [         0          0         38 ] :       1.0000
                45    -7.895276      0.000000     -7.895276     11.165606   :         1520 [         0         38          0 ] :       1.0000
                46    -7.895276      0.000000      7.895276     11.165606   :        60802 [         2          0         38 ] :       1.0000
                47    -7.895276      7.895276      0.000000     11.165606   :         1522 [         2         38          0 ] :       1.0000
                48     0.000000     -7.895276     -7.895276     11.165606   :           38 [        38          0          0 ] :       1.0000
                49     0.000000     -7.895276      7.895276     11.165606   :        60880 [         0          2         38 ] :       1.0000
                50     0.000000      7.895276     -7.895276     11.165606   :         4720 [         0         38          2 ] :       1.0000
                51     0.000000      7.895276      7.895276     11.165606   :            2 [         2          0          0 ] :       1.0000
                52     7.895276     -7.895276      0.000000     11.165606   :          118 [        38          2          0 ] :       1.0000
                53     7.895276      0.000000     -7.895276     11.165606   :         3238 [        38          0          2 ] :       1.0000
                54     7.895276      0.000000      7.895276     11.165606   :           80 [         0          2          0 ] :       1.0000
                55     7.895276      7.895276      0.000000     11.165606   :         3200 [         0          0          2 ] :       1.0000
shell       6 of total      11 pairs      24
                56   -11.842914     -3.947638      0.000000     12.483527   :        62361 [         1         39         38 ] :       1.0000
                57   -11.842914      0.000000     -3.947638     12.483527   :        63921 [         1         38         39 ] :       1.0000
                58   -11.842914      0.000000      3.947638     12.483527   :        62362 [         2         39         38 ] :       1.0000
                59   -11.842914      3.947638      0.000000     12.483527   :        63922 [         2         38         39 ] :       1.0000
                60    -3.947638    -11.842914      0.000000     12.483527   :        60879 [        39          1         38 ] :       1.0000
                61    -3.947638      0.000000    -11.842914     12.483527   :         3159 [        39         38          1 ] :       1.0000
                62    -3.947638      0.000000     11.842914     12.483527   :        60842 [         2          1         38 ] :       1.0000
                63    -3.947638     11.842914      0.000000     12.483527   :         3122 [         2         38          1 ] :       1.0000
                64     0.000000    -11.842914     -3.947638     12.483527   :        62478 [        38          1         39 ] :       1.0000
                65     0.000000    -11.842914      3.947638     12.483527   :        60919 [        39          2         38 ] :       1.0000
                66     0.000000     -3.947638    -11.842914     12.483527   :         3198 [        38         39          1 ] :       1.0000
                67     0.000000     -3.947638     11.842914     12.483527   :        60881 [         1          2         38 ] :       1.0000
                68     0.000000      3.947638    -11.842914     12.483527   :         4759 [        39         38          2 ] :       1.0000
                69     0.000000      3.947638     11.842914     12.483527   :        62442 [         2          1         39 ] :       1.0000
                70     0.000000     11.842914     -3.947638     12.483527   :         4721 [         1         38          2 ] :       1.0000
                71     0.000000     11.842914      3.947638     12.483527   :         3162 [         2         39          1 ] :       1.0000
                72     3.947638    -11.842914      0.000000     12.483527   :        62518 [        38          2         39 ] :       1.0000
                73     3.947638      0.000000    -11.842914     12.483527   :         4798 [        38         39          2 ] :       1.0000
                74     3.947638      0.000000     11.842914     12.483527   :        62481 [         1          2         39 ] :       1.0000
                75     3.947638     11.842914      0.000000     12.483527   :         4761 [         1         39          2 ] :       1.0000
                76    11.842914     -3.947638      0.000000     12.483527   :         1718 [        38          2          1 ] :       1.0000
                77    11.842914      0.000000     -3.947638     12.483527   :         3278 [        38          1          2 ] :       1.0000
                78    11.842914      0.000000      3.947638     12.483527   :         1719 [        39          2          1 ] :       1.0000
                79    11.842914      3.947638      0.000000     12.483527   :         3279 [        39          1          2 ] :       1.0000
shell       7 of total      11 pairs       8
                80    -7.895276     -7.895276     -7.895276     13.675019   :        63999 [        39         39         39 ] :       1.0000
                81    -7.895276     -7.895276      7.895276     13.675019   :        59241 [         1          1         37 ] :       1.0000
                82    -7.895276      7.895276     -7.895276     13.675019   :         3081 [         1         37          1 ] :       1.0000
                83    -7.895276      7.895276      7.895276     13.675019   :        63963 [         3         39         39 ] :       1.0000
                84     7.895276     -7.895276     -7.895276     13.675019   :         1677 [        37          1          1 ] :       1.0000
                85     7.895276     -7.895276      7.895276     13.675019   :        62559 [        39          3         39 ] :       1.0000
                86     7.895276      7.895276     -7.895276     13.675019   :         6399 [        39         39          3 ] :       1.0000
                87     7.895276      7.895276      7.895276     13.675019   :         1641 [         1          1          1 ] :       1.0000
shell       8 of total      11 pairs      48
                88   -11.842914     -7.895276     -3.947638     14.770708   :        62360 [         0         39         38 ] :       1.0000
                89   -11.842914     -7.895276      3.947638     14.770708   :        59201 [         1          0         37 ] :       1.0000
                90   -11.842914     -3.947638     -7.895276     14.770708   :        63920 [         0         38         39 ] :       1.0000
                91   -11.842914     -3.947638      7.895276     14.770708   :        59202 [         2          0         37 ] :       1.0000
                92   -11.842914      3.947638     -7.895276     14.770708   :         1481 [         1         37          0 ] :       1.0000
                93   -11.842914      3.947638      7.895276     14.770708   :        62363 [         3         39         38 ] :       1.0000
                94   -11.842914      7.895276     -3.947638     14.770708   :         1482 [         2         37          0 ] :       1.0000
                95   -11.842914      7.895276      3.947638     14.770708   :        63923 [         3         38         39 ] :       1.0000
                96    -7.895276    -11.842914     -3.947638     14.770708   :        60839 [        39          0         38 ] :       1.0000
                97    -7.895276    -11.842914      3.947638     14.770708   :        59240 [         0          1         37 ] :       1.0000
                98    -7.895276     -3.947638    -11.842914     14.770708   :         1559 [        39         38          0 ] :       1.0000
                99    -7.895276     -3.947638     11.842914     14.770708   :        59242 [         2          1         37 ] :       1.0000
               100    -7.895276      3.947638    -11.842914     14.770708   :         3080 [         0         37          1 ] :       1.0000
               101    -7.895276      3.947638     11.842914     14.770708   :        60803 [         3          0         38 ] :       1.0000
               102    -7.895276     11.842914     -3.947638     14.770708   :         3082 [         2         37          1 ] :       1.0000
               103    -7.895276     11.842914      3.947638     14.770708   :         1523 [         3         38          0 ] :       1.0000
               104    -3.947638    -11.842914     -7.895276     14.770708   :        62438 [        38          0         39 ] :       1.0000
               105    -3.947638    -11.842914      7.895276     14.770708   :        59280 [         0          2         37 ] :       1.0000
               106    -3.947638     -7.895276    -11.842914     14.770708   :         1598 [        38         39          0 ] :       1.0000
               107    -3.947638     -7.895276     11.842914     14.770708   :        59281 [         1          2         37 ] :       1.0000
               108    -3.947638      7.895276    -11.842914     14.770708   :         4680 [         0         37          2 ] :       1.0000
               109    -3.947638      7.895276     11.842914     14.770708   :        62403 [         3          0         39 ] :       1.0000
               110    -3.947638     11.842914     -7.895276     14.770708   :         4681 [         1         37          2 ] :       1.0000
               111    -3.947638     11.842914      7.895276     14.770708   :         1563 [         3         39          0 ] :       1.0000
               112     3.947638    -11.842914     -7.895276     14.770708   :           77 [        37          1          0 ] :       1.0000
               113     3.947638    -11.842914      7.895276     14.770708   :        60959 [        39          3         38 ] :       1.0000
               114     3.947638     -7.895276    -11.842914     14.770708   :         1637 [        37          0          1 ] :       1.0000
               115     3.947638     -7.895276     11.842914     14.770708   :        60920 [         0          3         38 ] :       1.0000
               116     3.947638      7.895276    -11.842914     14.770708   :         6359 [        39         38          3 ] :       1.0000
               117     3.947638      7.895276     11.842914     14.770708   :           42 [         2          1          0 ] :       1.0000
               118     3.947638     11.842914     -7.895276     14.770708   :         6320 [         0         38          3 ] :       1.0000
               119     3.947638     11.842914      7.895276     14.770708   :         1602 [         2          0          1 ] :       1.0000
               120     7.895276    -11.842914     -3.947638     14.770708   :          117 [        37          2          0 ] :       1.0000
               121     7.895276    -11.842914      3.947638     14.770708   :        62558 [        38          3         39 ] :       1.0000
               122     7.895276     -3.947638    -11.842914     14.770708   :         3237 [        37          0          2 ] :       1.0000
               123     7.895276     -3.947638     11.842914     14.770708   :        62520 [         0          3         39 ] :       1.0000
               124     7.895276      3.947638    -11.842914     14.770708   :         6398 [        38         39          3 ] :       1.0000
               125     7.895276      3.947638     11.842914     14.770708   :           81 [         1          2          0 ] :       1.0000
               126     7.895276     11.842914     -3.947638     14.770708   :         6360 [         0         39          3 ] :       1.0000
               127     7.895276     11.842914      3.947638     14.770708   :         3201 [         1          0          2 ] :       1.0000
               128    11.842914     -7.895276     -3.947638     14.770708   :         1717 [        37          2          1 ] :       1.0000
               129    11.842914     -7.895276      3.947638     14.770708   :          158 [        38          3          0 ] :       1.0000
               130    11.842914     -3.947638     -7.895276     14.770708   :         3277 [        37          1          2 ] :       1.0000
               131    11.842914     -3.947638      7.895276     14.770708   :          159 [        39          3          0 ] :       1.0000
               132    11.842914      3.947638     -7.895276     14.770708   :         4838 [        38          0          3 ] :       1.0000
               133    11.842914      3.947638      7.895276     14.770708   :         1680 [         0          2          1 ] :       1.0000
               134    11.842914      7.895276     -3.947638     14.770708   :         4839 [        39          0          3 ] :       1.0000
               135    11.842914      7.895276      3.947638     14.770708   :         3240 [         0          1          2 ] :       1.0000
shell       9 of total      11 pairs       6
               136   -15.790552      0.000000      0.000000     15.790552   :        62322 [         2         38         38 ] :       1.0000
               137     0.000000    -15.790552      0.000000     15.790552   :        60918 [        38          2         38 ] :       1.0000
               138     0.000000      0.000000    -15.790552     15.790552   :         4758 [        38         38          2 ] :       1.0000
               139     0.000000      0.000000     15.790552     15.790552   :        60882 [         2          2         38 ] :       1.0000
               140     0.000000     15.790552      0.000000     15.790552   :         4722 [         2         38          2 ] :       1.0000
               141    15.790552      0.000000      0.000000     15.790552   :         3318 [        38          2          2 ] :       1.0000
shell      10 of total      11 pairs      36
               142   -15.790552     -3.947638     -3.947638     16.748409   :        62321 [         1         38         38 ] :       1.0000
               143   -15.790552     -3.947638      3.947638     16.748409   :        60762 [         2         39         37 ] :       1.0000
               144   -15.790552      3.947638     -3.947638     16.748409   :        63882 [         2         37         39 ] :       1.0000
               145   -15.790552      3.947638      3.947638     16.748409   :        62323 [         3         38         38 ] :       1.0000
               146   -11.842914    -11.842914      0.000000     16.748409   :        59200 [         0          0         37 ] :       1.0000
               147   -11.842914      0.000000    -11.842914     16.748409   :         1480 [         0         37          0 ] :       1.0000
               148   -11.842914      0.000000     11.842914     16.748409   :        59203 [         3          0         37 ] :       1.0000
               149   -11.842914     11.842914      0.000000     16.748409   :         1483 [         3         37          0 ] :       1.0000
               150    -3.947638    -15.790552     -3.947638     16.748409   :        60878 [        38          1         38 ] :       1.0000
               151    -3.947638    -15.790552      3.947638     16.748409   :        59319 [        39          2         37 ] :       1.0000
               152    -3.947638     -3.947638    -15.790552     16.748409   :         3158 [        38         38          1 ] :       1.0000
               153    -3.947638     -3.947638     15.790552     16.748409   :        59282 [         2          2         37 ] :       1.0000
               154    -3.947638      3.947638    -15.790552     16.748409   :         4719 [        39         37          2 ] :       1.0000
               155    -3.947638      3.947638     15.790552     16.748409   :        60843 [         3          1         38 ] :       1.0000
               156    -3.947638     15.790552     -3.947638     16.748409   :         4682 [         2         37          2 ] :       1.0000
               157    -3.947638     15.790552      3.947638     16.748409   :         3123 [         3         38          1 ] :       1.0000
               158     0.000000    -11.842914    -11.842914     16.748409   :           37 [        37          0          0 ] :       1.0000
               159     0.000000    -11.842914     11.842914     16.748409   :        59320 [         0          3         37 ] :       1.0000
               160     0.000000     11.842914    -11.842914     16.748409   :         6280 [         0         37          3 ] :       1.0000
               161     0.000000     11.842914     11.842914     16.748409   :            3 [         3          0          0 ] :       1.0000
               162     3.947638    -15.790552     -3.947638     16.748409   :        62517 [        37          2         39 ] :       1.0000
               163     3.947638    -15.790552      3.947638     16.748409   :        60958 [        38          3         38 ] :       1.0000
               164     3.947638     -3.947638    -15.790552     16.748409   :         4797 [        37         39          2 ] :       1.0000
               165     3.947638     -3.947638     15.790552     16.748409   :        60921 [         1          3         38 ] :       1.0000
               166     3.947638      3.947638    -15.790552     16.748409   :         6358 [        38         38          3 ] :       1.0000
               167     3.947638      3.947638     15.790552     16.748409   :        62482 [         2          2         39 ] :       1.0000
               168     3.947638     15.790552     -3.947638     16.748409   :         6321 [         1         38          3 ] :       1.0000
               169     3.947638     15.790552      3.947638     16.748409   :         4762 [         2         39          2 ] :       1.0000
               170    11.842914    -11.842914      0.000000     16.748409   :          157 [        37          3          0 ] :       1.0000
               171    11.842914      0.000000    -11.842914     16.748409   :         4837 [        37          0          3 ] :       1.0000
               172    11.842914      0.000000     11.842914     16.748409   :          120 [         0          3          0 ] :       1.0000
               173    11.842914     11.842914      0.000000     16.748409   :         4800 [         0          0          3 ] :       1.0000
               174    15.790552     -3.947638     -3.947638     16.748409   :         3317 [        37          2          2 ] :       1.0000
               175    15.790552     -3.947638      3.947638     16.748409   :         1758 [        38          3          1 ] :       1.0000
               176    15.790552      3.947638     -3.947638     16.748409   :         4878 [        38          1          3 ] :       1.0000
               177    15.790552      3.947638      3.947638     16.748409   :         3319 [        39          2          2 ] :       1.0000
shell      11 of total      11 pairs      24
               178   -15.790552     -7.895276      0.000000     17.654373   :        60761 [         1         39         37 ] :       1.0000
               179   -15.790552      0.000000     -7.895276     17.654373   :        63881 [         1         37         39 ] :       1.0000
               180   -15.790552      0.000000      7.895276     17.654373   :        60763 [         3         39         37 ] :       1.0000
               181   -15.790552      7.895276      0.000000     17.654373   :        63883 [         3         37         39 ] :       1.0000
               182    -7.895276    -15.790552      0.000000     17.654373   :        59279 [        39          1         37 ] :       1.0000
               183    -7.895276      0.000000    -15.790552     17.654373   :         3119 [        39         37          1 ] :       1.0000
               184    -7.895276      0.000000     15.790552     17.654373   :        59243 [         3          1         37 ] :       1.0000
               185    -7.895276     15.790552      0.000000     17.654373   :         3083 [         3         37          1 ] :       1.0000
               186     0.000000    -15.790552     -7.895276     17.654373   :        62477 [        37          1         39 ] :       1.0000
               187     0.000000    -15.790552      7.895276     17.654373   :        59359 [        39          3         37 ] :       1.0000
               188     0.000000     -7.895276    -15.790552     17.654373   :         3197 [        37         39          1 ] :       1.0000
               189     0.000000     -7.895276     15.790552     17.654373   :        59321 [         1          3         37 ] :       1.0000
               190     0.000000      7.895276    -15.790552     17.654373   :         6319 [        39         37          3 ] :       1.0000
               191     0.000000      7.895276     15.790552     17.654373   :        62443 [         3          1         39 ] :       1.0000
               192     0.000000     15.790552     -7.895276     17.654373   :         6281 [         1         37          3 ] :       1.0000
               193     0.000000     15.790552      7.895276     17.654373   :         3163 [         3         39          1 ] :       1.0000
               194     7.895276    -15.790552      0.000000     17.654373   :        62557 [        37          3         39 ] :       1.0000
               195     7.895276      0.000000    -15.790552     17.654373   :         6397 [        37         39          3 ] :       1.0000
               196     7.895276      0.000000     15.790552     17.654373   :        62521 [         1          3         39 ] :       1.0000
               197     7.895276     15.790552      0.000000     17.654373   :         6361 [         1         39          3 ] :       1.0000
               198    15.790552     -7.895276      0.000000     17.654373   :         1757 [        37          3          1 ] :       1.0000
               199    15.790552      0.000000     -7.895276     17.654373   :         4877 [        37          1          3 ] :       1.0000
               200    15.790552      0.000000      7.895276     17.654373   :         1759 [        39          3          1 ] :       1.0000
               201    15.790552      7.895276      0.000000     17.654373   :         4879 [        39          1          3 ] :       1.0000
