
                    DL_POLY Version 2.20

                              Running on   32 nodes


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 ***************     DL_POLY BENCHMARK2: AMBER 15-PEPTIDE IN 1247 WATERS                                  ***************
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 SIMULATION CONTROL PARAMETERS


 simulation temperature           1.0000E+01

 equilibration period                 2000

 selected number of timesteps         5000

 simulation timestep              1.0000E-03

 real space cut off               8.0000E+00

 real space cut off (vdw)         8.0000E+00

 border width of Verlet shell     1.0000E+00


 Electrostatics : reaction field


 relative dielectric constant     7.8000E+01

 Berendsen thermostat
 thermostat relaxation time       1.0000E+00

 force capping :                  1.0000E+04 kT/A


 radial distribution functions on 
 g(r) collection interval               10
 g(r) bin width                   5.0000E-02

 g(r) printing option on      

 data printing interval                100

 statistics file interval              100

 temperature scaling on
 temperature scaling interval            5

 user allocated job time (h)      1.0000

 job closure time        (s)     100.000


SYSTEM SPECIFICATION

 energy units=kcal/ mol 

 neutral group implementation in use


 number of molecular types               2

 molecular species type                  1


 name of species:             15mer peptide                           

 number of molecules                     1

 number of atoms/sites                 252


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze   chg grp
                         1     HC           1.00800     0.01000         1         0         1
                         2     CT          12.01000    -0.14200         1         0         1
                         3     HC           1.00800     0.01000         1         0         1
                         4     HC           1.00800     0.01000         1         0         1
                         5     C           12.01000     0.61600         1         0         1
                         6     O           16.00000    -0.50400         1         0         1
                         7     N           14.01000    -0.46300         1         0         2
                         8     H            1.00800     0.25200         1         0         2
                         9     CT          12.01000     0.03500         1         0         2
                        10     HC           1.00800     0.04800         1         0         2
                        11     CT          12.01000    -0.39800         1         0         2
                        12     HC           1.00800     0.07100         1         0         2
                        13     HC           1.00800     0.07100         1         0         2
                        14     C           12.01000     0.71400         1         0         2
                        15     O2          16.00000    -0.72100         1         0         2
                        16     O2          16.00000    -0.72100         1         0         2
                        17     C           12.01000     0.61600         1         0         2
                        18     O           16.00000    -0.50400         1         0         2
                        19     N           14.01000    -0.46300         1         0         3
                        20     H            1.00800     0.25200         1         0         3
                        21     CT          12.01000     0.03500         1         0         3
                        22     HC           1.00800     0.04800         1         0         3
                        23     CT          12.01000     0.17000         1         0         3
                        24     HC           1.00800     0.08200         1         0         3
                        25     CT          12.01000    -0.19100         1         0         3
                        26     HC           1.00800     0.06500         1         0         3
                        27     HC           1.00800     0.06500         1         0         3
                        28     HC           1.00800     0.06500         1         0         3
                        29     OH          16.00000    -0.55000         1         0         3
                        30     HO           1.00800     0.31000         1         0         3
                        31     C           12.01000     0.61600         1         0         3
                        32     O           16.00000    -0.50400         1         0         3
                        33     N           14.01000    -0.46300         1         0         4
                        34     H            1.00800     0.25200         1         0         4
                        35     CT          12.01000     0.03500         1         0         4
                        36     HC           1.00800     0.04800         1         0         4
                        37     CT          12.01000    -0.09800         1         0         4
                        38     HC           1.00800     0.03800         1         0         4
                        39     HC           1.00800     0.03800         1         0         4
                        40     HC           1.00800     0.03800         1         0         4
                        41     C           12.01000     0.61600         1         0         4
                        42     O           16.00000    -0.50400         1         0         4
                        43     N           14.01000    -0.46300         1         0         5
                        44     H            1.00800     0.25200         1         0         5
                        45     CT          12.01000     0.03500         1         0         5
                        46     HC           1.00800     0.04800         1         0         5
                        47     CT          12.01000     0.01800         1         0         5
                        48     HC           1.00800     0.11900         1         0         5
                        49     HC           1.00800     0.11900         1         0         5
                        50     OH          16.00000    -0.55000         1         0         5
                        51     HO           1.00800     0.31000         1         0         5
                        52     C           12.01000     0.61600         1         0         5
                        53     O           16.00000    -0.50400         1         0         5
                        54     N           14.01000    -0.46300         1         0         6
                        55     H            1.00800     0.25200         1         0         6
                        56     CT          12.01000     0.03500         1         0         6
                        57     HC           1.00800     0.04800         1         0         6
                        58     CT          12.01000    -0.01200         1         0         6
                        59     HC           1.00800     0.02200         1         0         6
                        60     CT          12.01000    -0.08500         1         0         6
                        61     HC           1.00800     0.02900         1         0         6
                        62     HC           1.00800     0.02900         1         0         6
                        63     HC           1.00800     0.02900         1         0         6
                        64     CT          12.01000    -0.04900         1         0         6
                        65     HC           1.00800     0.02700         1         0         6
                        66     HC           1.00800     0.02700         1         0         6
                        67     CT          12.01000    -0.08500         1         0         6
                        68     HC           1.00800     0.02800         1         0         6
                        69     HC           1.00800     0.02800         1         0         6
                        70     HC           1.00800     0.02800         1         0         6
                        71     C           12.01000     0.61600         1         0         6
                        72     O           16.00000    -0.50400         1         0         6
                        73     N           14.01000    -0.46300         1         0         7
                        74     H            1.00800     0.25200         1         0         7
                        75     CT          12.01000     0.03500         1         0         7
                        76     HC           1.00800     0.04800         1         0         7
                        77     CT          12.01000    -0.06100         1         0         7
                        78     HC           1.00800     0.03300         1         0         7
                        79     HC           1.00800     0.03300         1         0         7
                        80     CT          12.01000    -0.01000         1         0         7
                        81     HC           1.00800     0.03100         1         0         7
                        82     CT          12.01000    -0.10700         1         0         7
                        83     HC           1.00800     0.03400         1         0         7
                        84     HC           1.00800     0.03400         1         0         7
                        85     HC           1.00800     0.03400         1         0         7
                        86     CT          12.01000    -0.10700         1         0         7
                        87     HC           1.00800     0.03400         1         0         7
                        88     HC           1.00800     0.03400         1         0         7
                        89     HC           1.00800     0.03400         1         0         7
                        90     C           12.01000     0.61600         1         0         7
                        91     O           16.00000    -0.50400         1         0         7
                        92     N           14.01000    -0.46300         1         0         8
                        93     H            1.00800     0.25200         1         0         8
                        94     CT          12.01000     0.03500         1         0         8
                        95     HC           1.00800     0.04800         1         0         8
                        96     CT          12.01000    -0.08000         1         0         8
                        97     HC           1.00800     0.05600         1         0         8
                        98     HC           1.00800     0.05600         1         0         8
                        99     CT          12.01000    -0.10300         1         0         8
                       100     HC           1.00800     0.07400         1         0         8
                       101     HC           1.00800     0.07400         1         0         8
                       102     CT          12.01000    -0.22800         1         0         8
                       103     HC           1.00800     0.13300         1         0         8
                       104     HC           1.00800     0.13300         1         0         8
                       105     N           14.01000    -0.32400         1         0         8
                       106     H3           1.00800     0.26900         1         0         8
                       107     C           12.01000     0.76000         1         0         8
                       108     N           14.01000    -0.62400         1         0         8
                       109     H3           1.00800     0.36100         1         0         8
                       110     H3           1.00800     0.36100         1         0         8
                       111     N           14.01000    -0.62400         1         0         8
                       112     H3           1.00800     0.36100         1         0         8
                       113     H3           1.00800     0.36100         1         0         8
                       114     C           12.01000     0.61600         1         0         8
                       115     O           16.00000    -0.50400         1         0         8
                       116     N           14.01000    -0.46300         1         0         9
                       117     H            1.00800     0.25200         1         0         9
                       118     CT          12.01000     0.03500         1         0         9
                       119     HC           1.00800     0.04800         1         0         9
                       120     CT          12.01000    -0.09800         1         0         9
                       121     HC           1.00800     0.03800         1         0         9
                       122     HC           1.00800     0.03800         1         0         9
                       123     CT          12.01000    -0.10200         1         0         9
                       124     HC           1.00800     0.05700         1         0         9
                       125     HC           1.00800     0.05700         1         0         9
                       126     C           12.01000     0.67500         1         0         9
                       127     O           16.00000    -0.47000         1         0         9
                       128     N           14.01000    -0.86700         1         0         9
                       129     H            1.00800     0.34400         1         0         9
                       130     H            1.00800     0.34400         1         0         9
                       131     C           12.01000     0.61600         1         0         9
                       132     O           16.00000    -0.50400         1         0         9
                       133     N           14.01000    -0.46300         1         0        10
                       134     H            1.00800     0.25200         1         0        10
                       135     CT          12.01000     0.03500         1         0        10
                       136     HC           1.00800     0.04800         1         0        10
                       137     CT          12.01000    -0.09800         1         0        10
                       138     HC           1.00800     0.03800         1         0        10
                       139     HC           1.00800     0.03800         1         0        10
                       140     HC           1.00800     0.03800         1         0        10
                       141     C           12.01000     0.61600         1         0        10
                       142     O           16.00000    -0.50400         1         0        10
                       143     N           14.01000    -0.46300         1         0        11
                       144     H            1.00800     0.25200         1         0        11
                       145     CT          12.01000     0.03500         1         0        11
                       146     HC           1.00800     0.04800         1         0        11
                       147     CT          12.01000    -0.10000         1         0        11
                       148     HC           1.00800     0.10800         1         0        11
                       149     HC           1.00800     0.10800         1         0        11
                       150     C           12.01000    -0.10000         1         0        11
                       151     C           12.01000    -0.15000         1         0        11
                       152     HC           1.00800     0.15000         1         0        11
                       153     C           12.01000    -0.15000         1         0        11
                       154     HC           1.00800     0.15000         1         0        11
                       155     C           12.01000    -0.15000         1         0        11
                       156     HC           1.00800     0.15000         1         0        11
                       157     C           12.01000    -0.15000         1         0        11
                       158     HC           1.00800     0.15000         1         0        11
                       159     C           12.01000    -0.15000         1         0        11
                       160     HC           1.00800     0.15000         1         0        11
                       161     C           12.01000     0.61600         1         0        11
                       162     O           16.00000    -0.50400         1         0        11
                       163     N           14.01000    -0.46300         1         0        12
                       164     H            1.00800     0.25200         1         0        12
                       165     CT          12.01000     0.03500         1         0        12
                       166     HC           1.00800     0.04800         1         0        12
                       167     CT          12.01000    -0.18400         1         0        12
                       168     HC           1.00800     0.09200         1         0        12
                       169     HC           1.00800     0.09200         1         0        12
                       170     CT          12.01000    -0.39800         1         0        12
                       171     HC           1.00800     0.07100         1         0        12
                       172     HC           1.00800     0.07100         1         0        12
                       173     C           12.01000     0.71400         1         0        12
                       174     O2          16.00000    -0.72100         1         0        12
                       175     O2          16.00000    -0.72100         1         0        12
                       176     C           12.01000     0.61600         1         0        12
                       177     O           16.00000    -0.50400         1         0        12
                       178     N           14.01000    -0.46300         1         0        13
                       179     H            1.00800     0.25200         1         0        13
                       180     CT          12.01000     0.03500         1         0        13
                       181     HC           1.00800     0.04800         1         0        13
                       182     CT          12.01000    -0.06100         1         0        13
                       183     HC           1.00800     0.03300         1         0        13
                       184     HC           1.00800     0.03300         1         0        13
                       185     CT          12.01000    -0.01000         1         0        13
                       186     HC           1.00800     0.03100         1         0        13
                       187     CT          12.01000    -0.10700         1         0        13
                       188     HC           1.00800     0.03400         1         0        13
                       189     HC           1.00800     0.03400         1         0        13
                       190     HC           1.00800     0.03400         1         0        13
                       191     CT          12.01000    -0.10700         1         0        13
                       192     HC           1.00800     0.03400         1         0        13
                       193     HC           1.00800     0.03400         1         0        13
                       194     HC           1.00800     0.03400         1         0        13
                       195     C           12.01000     0.61600         1         0        13
                       196     O           16.00000    -0.50400         1         0        13
                       197     N           14.01000    -0.46300         1         0        14
                       198     H            1.00800     0.25200         1         0        14
                       199     CT          12.01000     0.03500         1         0        14
                       200     HC           1.00800     0.04800         1         0        14
                       201     CT          12.01000    -0.09800         1         0        14
                       202     HC           1.00800     0.03800         1         0        14
                       203     HC           1.00800     0.03800         1         0        14
                       204     C           12.01000    -0.03200         1         0        14
                       205     N           14.01000    -0.14600         1         0        14
                       206     H            1.00800     0.22800         1         0        14
                       207     C           12.01000     0.24100         1         0        14
                       208     HC           1.00800     0.03600         1         0        14
                       209     NB          14.01000    -0.50200         1         0        14
                       210     C           12.01000     0.19500         1         0        14
                       211     HC           1.00800     0.01800         1         0        14
                       212     C           12.01000     0.61600         1         0        14
                       213     O           16.00000    -0.50400         1         0        14
                       214     N           14.01000    -0.46300         1         0        15
                       215     H            1.00800     0.25200         1         0        15
                       216     CT          12.01000     0.03500         1         0        15
                       217     HC           1.00800     0.04800         1         0        15
                       218     CT          12.01000    -0.08600         1         0        15
                       219     HC           1.00800     0.03800         1         0        15
                       220     HC           1.00800     0.03800         1         0        15
                       221     C           12.01000     0.67500         1         0        15
                       222     O           16.00000    -0.47000         1         0        15
                       223     N           14.01000    -0.86700         1         0        15
                       224     H            1.00800     0.34400         1         0        15
                       225     H            1.00800     0.34400         1         0        15
                       226     C           12.01000     0.61600         1         0        15
                       227     O           16.00000    -0.50400         1         0        15
                       228     N           14.01000    -0.46300         1         0        16
                       229     H            1.00800     0.25200         1         0        16
                       230     CT          12.01000     0.03500         1         0        16
                       231     HC           1.00800     0.04800         1         0        16
                       232     CT          12.01000    -0.09800         1         0        16
                       233     HC           1.00800     0.03800         1         0        16
                       234     HC           1.00800     0.03800         1         0        16
                       235     CT          12.01000    -0.16000         1         0        16
                       236     HC           1.00800     0.11600         1         0        16
                       237     HC           1.00800     0.11600         1         0        16
                       238     CT          12.01000    -0.18000         1         0        16
                       239     HC           1.00800     0.12200         1         0        16
                       240     HC           1.00800     0.12200         1         0        16
                       241     CT          12.01000    -0.03800         1         0        16
                       242     HC           1.00800     0.09800         1         0        16
                       243     HC           1.00800     0.09800         1         0        16
                       244     N3          14.01000    -0.13800         1         0        16
                       245     H3           1.00800     0.29400         1         0        16
                       246     H3           1.00800     0.29400         1         0        16
                       247     H3           1.00800     0.29400         1         0        16
                       248     C           12.01000     0.61600         1         0        16
                       249     O           16.00000    -0.50400         1         0        16
                       250     N           14.01000    -0.46300         1         0        17
                       251     H            1.00800     0.23150         1         0        17
                       252     H            1.00800     0.23150         1         0        17

 number of chemical bonds              127


 chemical bond details:

                            key     index     index                            parameters

                           harm         5         2     6.340000E+02   1.522000E+00   1.000000E+00   0.000000E+00
                           harm         6         5     1.140000E+03   1.229000E+00   2.000000E+00   0.000000E+00
                           harm         7         5     9.800000E+02   1.335000E+00   3.000000E+00   0.000000E+00
                           harm         9         7     6.740000E+02   1.449000E+00   4.000000E+00   0.000000E+00
                           harm        11         9     6.200000E+02   1.526000E+00   5.000000E+00   0.000000E+00
                           harm        14        11     6.340000E+02   1.522000E+00   6.000000E+00   0.000000E+00
                           harm        15        14     1.312000E+03   1.250000E+00   7.000000E+00   0.000000E+00
                           harm        16        14     1.312000E+03   1.250000E+00   8.000000E+00   0.000000E+00
                           harm        17         9     6.340000E+02   1.522000E+00   9.000000E+00   0.000000E+00
                           harm        18        17     1.140000E+03   1.229000E+00   1.000000E+01   0.000000E+00
                           harm        19        17     9.800000E+02   1.335000E+00   1.100000E+01   0.000000E+00
                           harm        21        19     6.740000E+02   1.449000E+00   1.200000E+01   0.000000E+00
                           harm        23        21     6.200000E+02   1.526000E+00   1.300000E+01   0.000000E+00
                           harm        25        23     6.200000E+02   1.526000E+00   1.400000E+01   0.000000E+00
                           harm        29        23     6.400000E+02   1.410000E+00   1.500000E+01   0.000000E+00
                           harm        31        21     6.340000E+02   1.522000E+00   1.600000E+01   0.000000E+00
                           harm        32        31     1.140000E+03   1.229000E+00   1.700000E+01   0.000000E+00
                           harm        33        31     9.800000E+02   1.335000E+00   1.800000E+01   0.000000E+00
                           harm        35        33     6.740000E+02   1.449000E+00   1.900000E+01   0.000000E+00
                           harm        37        35     6.200000E+02   1.526000E+00   2.000000E+01   0.000000E+00
                           harm        41        35     6.340000E+02   1.522000E+00   2.100000E+01   0.000000E+00
                           harm        42        41     1.140000E+03   1.229000E+00   2.200000E+01   0.000000E+00
                           harm        43        41     9.800000E+02   1.335000E+00   2.300000E+01   0.000000E+00
                           harm        45        43     6.740000E+02   1.449000E+00   2.400000E+01   0.000000E+00
                           harm        47        45     6.200000E+02   1.526000E+00   2.500000E+01   0.000000E+00
                           harm        50        47     6.400000E+02   1.410000E+00   2.600000E+01   0.000000E+00
                           harm        52        45     6.340000E+02   1.522000E+00   2.700000E+01   0.000000E+00
                           harm        53        52     1.140000E+03   1.229000E+00   2.800000E+01   0.000000E+00
                           harm        54        52     9.800000E+02   1.335000E+00   2.900000E+01   0.000000E+00
                           harm        56        54     6.740000E+02   1.449000E+00   3.000000E+01   0.000000E+00
                           harm        58        56     6.200000E+02   1.526000E+00   3.100000E+01   0.000000E+00
                           harm        60        58     6.200000E+02   1.526000E+00   3.200000E+01   0.000000E+00
                           harm        64        58     6.200000E+02   1.526000E+00   3.300000E+01   0.000000E+00
                           harm        67        64     6.200000E+02   1.526000E+00   3.400000E+01   0.000000E+00
                           harm        71        56     6.340000E+02   1.522000E+00   3.500000E+01   0.000000E+00
                           harm        72        71     1.140000E+03   1.229000E+00   3.600000E+01   0.000000E+00
                           harm        73        71     9.800000E+02   1.335000E+00   3.700000E+01   0.000000E+00
                           harm        75        73     6.740000E+02   1.449000E+00   3.800000E+01   0.000000E+00
                           harm        77        75     6.200000E+02   1.526000E+00   3.900000E+01   0.000000E+00
                           harm        80        77     6.200000E+02   1.526000E+00   4.000000E+01   0.000000E+00
                           harm        82        80     6.200000E+02   1.526000E+00   4.100000E+01   0.000000E+00
                           harm        86        80     6.200000E+02   1.526000E+00   4.200000E+01   0.000000E+00
                           harm        90        75     6.340000E+02   1.522000E+00   4.300000E+01   0.000000E+00
                           harm        91        90     1.140000E+03   1.229000E+00   4.400000E+01   0.000000E+00
                           harm        92        90     9.800000E+02   1.335000E+00   4.500000E+01   0.000000E+00
                           harm        94        92     6.740000E+02   1.449000E+00   4.600000E+01   0.000000E+00
                           harm        96        94     6.200000E+02   1.526000E+00   4.700000E+01   0.000000E+00
                           harm        99        96     6.200000E+02   1.526000E+00   4.800000E+01   0.000000E+00
                           harm       102        99     6.200000E+02   1.526000E+00   4.900000E+01   0.000000E+00
                           harm       105       102     6.740000E+02   1.463000E+00   5.000000E+01   0.000000E+00
                           harm       107       105     9.620000E+02   1.340000E+00   5.100000E+01   0.000000E+00
                           harm       108       107     9.620000E+02   1.340000E+00   5.200000E+01   0.000000E+00
                           harm       111       107     9.620000E+02   1.340000E+00   5.300000E+01   0.000000E+00
                           harm       114        94     6.340000E+02   1.522000E+00   5.400000E+01   0.000000E+00
                           harm       115       114     1.140000E+03   1.229000E+00   5.500000E+01   0.000000E+00
                           harm       116       114     9.800000E+02   1.335000E+00   5.600000E+01   0.000000E+00
                           harm       118       116     6.740000E+02   1.449000E+00   5.700000E+01   0.000000E+00
                           harm       120       118     6.200000E+02   1.526000E+00   5.800000E+01   0.000000E+00
                           harm       123       120     6.200000E+02   1.526000E+00   5.900000E+01   0.000000E+00
                           harm       126       123     6.340000E+02   1.522000E+00   6.000000E+01   0.000000E+00
                           harm       127       126     1.140000E+03   1.229000E+00   6.100000E+01   0.000000E+00
                           harm       128       126     9.800000E+02   1.335000E+00   6.200000E+01   0.000000E+00
                           harm       131       118     6.340000E+02   1.522000E+00   6.300000E+01   0.000000E+00
                           harm       132       131     1.140000E+03   1.229000E+00   6.400000E+01   0.000000E+00
                           harm       133       131     9.800000E+02   1.335000E+00   6.500000E+01   0.000000E+00
                           harm       135       133     6.740000E+02   1.449000E+00   6.600000E+01   0.000000E+00
                           harm       137       135     6.200000E+02   1.526000E+00   6.700000E+01   0.000000E+00
                           harm       141       135     6.340000E+02   1.522000E+00   6.800000E+01   0.000000E+00
                           harm       142       141     1.140000E+03   1.229000E+00   6.900000E+01   0.000000E+00
                           harm       143       141     9.800000E+02   1.335000E+00   7.000000E+01   0.000000E+00
                           harm       145       143     6.740000E+02   1.449000E+00   7.100000E+01   0.000000E+00
                           harm       147       145     6.200000E+02   1.526000E+00   7.200000E+01   0.000000E+00
                           harm       150       159     9.380000E+02   1.400000E+00   7.300000E+01   0.000000E+00
                           harm       150       147     6.340000E+02   1.510000E+00   7.400000E+01   0.000000E+00
                           harm       151       150     9.380000E+02   1.400000E+00   7.500000E+01   0.000000E+00
                           harm       153       151     9.380000E+02   1.400000E+00   7.600000E+01   0.000000E+00
                           harm       155       153     9.380000E+02   1.400000E+00   7.700000E+01   0.000000E+00
                           harm       157       155     9.380000E+02   1.400000E+00   7.800000E+01   0.000000E+00
                           harm       159       157     9.380000E+02   1.400000E+00   7.900000E+01   0.000000E+00
                           harm       161       145     6.340000E+02   1.522000E+00   8.000000E+01   0.000000E+00
                           harm       162       161     1.140000E+03   1.229000E+00   8.100000E+01   0.000000E+00
                           harm       163       161     9.800000E+02   1.335000E+00   8.200000E+01   0.000000E+00
                           harm       165       163     6.740000E+02   1.449000E+00   8.300000E+01   0.000000E+00
                           harm       167       165     6.200000E+02   1.526000E+00   8.400000E+01   0.000000E+00
                           harm       170       167     6.200000E+02   1.526000E+00   8.500000E+01   0.000000E+00
                           harm       173       170     6.340000E+02   1.522000E+00   8.600000E+01   0.000000E+00
                           harm       174       173     1.312000E+03   1.250000E+00   8.700000E+01   0.000000E+00
                           harm       175       173     1.312000E+03   1.250000E+00   8.800000E+01   0.000000E+00
                           harm       176       165     6.340000E+02   1.522000E+00   8.900000E+01   0.000000E+00
                           harm       177       176     1.140000E+03   1.229000E+00   9.000000E+01   0.000000E+00
                           harm       178       176     9.800000E+02   1.335000E+00   9.100000E+01   0.000000E+00
                           harm       180       178     6.740000E+02   1.449000E+00   9.200000E+01   0.000000E+00
                           harm       182       180     6.200000E+02   1.526000E+00   9.300000E+01   0.000000E+00
                           harm       185       182     6.200000E+02   1.526000E+00   9.400000E+01   0.000000E+00
                           harm       187       185     6.200000E+02   1.526000E+00   9.500000E+01   0.000000E+00
                           harm       191       185     6.200000E+02   1.526000E+00   9.600000E+01   0.000000E+00
                           harm       195       180     6.340000E+02   1.522000E+00   9.700000E+01   0.000000E+00
                           harm       196       195     1.140000E+03   1.229000E+00   9.800000E+01   0.000000E+00
                           harm       197       195     9.800000E+02   1.335000E+00   9.900000E+01   0.000000E+00
                           harm       199       197     6.740000E+02   1.449000E+00   1.000000E+02   0.000000E+00
                           harm       201       199     6.200000E+02   1.526000E+00   1.010000E+02   0.000000E+00
                           harm       204       210     1.024000E+03   1.375000E+00   1.020000E+02   0.000000E+00
                           harm       204       201     6.340000E+02   1.504000E+00   1.030000E+02   0.000000E+00
                           harm       205       204     8.440000E+02   1.385000E+00   1.040000E+02   0.000000E+00
                           harm       207       205     9.540000E+02   1.343000E+00   1.050000E+02   0.000000E+00
                           harm       209       207     9.760000E+02   1.335000E+00   1.060000E+02   0.000000E+00
                           harm       210       209     8.200000E+02   1.394000E+00   1.070000E+02   0.000000E+00
                           harm       212       199     6.340000E+02   1.522000E+00   1.080000E+02   0.000000E+00
                           harm       213       212     1.140000E+03   1.229000E+00   1.090000E+02   0.000000E+00
                           harm       214       212     9.800000E+02   1.335000E+00   1.100000E+02   0.000000E+00
                           harm       216       214     6.740000E+02   1.449000E+00   1.110000E+02   0.000000E+00
                           harm       218       216     6.200000E+02   1.526000E+00   1.120000E+02   0.000000E+00
                           harm       221       218     6.340000E+02   1.522000E+00   1.130000E+02   0.000000E+00
                           harm       222       221     1.140000E+03   1.229000E+00   1.140000E+02   0.000000E+00
                           harm       223       221     9.800000E+02   1.335000E+00   1.150000E+02   0.000000E+00
                           harm       226       216     6.340000E+02   1.522000E+00   1.160000E+02   0.000000E+00
                           harm       227       226     1.140000E+03   1.229000E+00   1.170000E+02   0.000000E+00
                           harm       228       226     9.800000E+02   1.335000E+00   1.180000E+02   0.000000E+00
                           harm       230       228     6.740000E+02   1.449000E+00   1.190000E+02   0.000000E+00
                           harm       232       230     6.200000E+02   1.526000E+00   1.200000E+02   0.000000E+00
                           harm       235       232     6.200000E+02   1.526000E+00   1.210000E+02   0.000000E+00
                           harm       238       235     6.200000E+02   1.526000E+00   1.220000E+02   0.000000E+00
                           harm       241       238     6.200000E+02   1.526000E+00   1.230000E+02   0.000000E+00
                           harm       244       241     7.340000E+02   1.471000E+00   1.240000E+02   0.000000E+00
                           harm       248       230     6.340000E+02   1.522000E+00   1.250000E+02   0.000000E+00
                           harm       249       248     1.140000E+03   1.229000E+00   1.260000E+02   0.000000E+00
                           harm       250       248     9.800000E+02   1.335000E+00   1.270000E+02   0.000000E+00

 number of bond constraints            126


 constraint bond details:

                          index     index  bondlength

                              2         1    1.090000
                              3         2    1.090000
                              4         2    1.090000
                              8         7    1.010000
                             10         9    1.090000
                             12        11    1.090000
                             13        11    1.090000
                             20        19    1.010000
                             22        21    1.090000
                             24        23    1.090000
                             26        25    1.090000
                             27        25    1.090000
                             28        25    1.090000
                             30        29    0.960000
                             34        33    1.010000
                             36        35    1.090000
                             38        37    1.090000
                             39        37    1.090000
                             40        37    1.090000
                             44        43    1.010000
                             46        45    1.090000
                             48        47    1.090000
                             49        47    1.090000
                             51        50    0.960000
                             55        54    1.010000
                             57        56    1.090000
                             59        58    1.090000
                             61        60    1.090000
                             62        60    1.090000
                             63        60    1.090000
                             65        64    1.090000
                             66        64    1.090000
                             68        67    1.090000
                             69        67    1.090000
                             70        67    1.090000
                             74        73    1.010000
                             76        75    1.090000
                             78        77    1.090000
                             79        77    1.090000
                             81        80    1.090000
                             83        82    1.090000
                             84        82    1.090000
                             85        82    1.090000
                             87        86    1.090000
                             88        86    1.090000
                             89        86    1.090000
                             93        92    1.010000
                             95        94    1.090000
                             97        96    1.090000
                             98        96    1.090000
                            100        99    1.090000
                            101        99    1.090000
                            103       102    1.090000
                            104       102    1.090000
                            106       105    1.010000
                            109       108    1.010000
                            110       108    1.010000
                            112       111    1.010000
                            113       111    1.010000
                            117       116    1.010000
                            119       118    1.090000
                            121       120    1.090000
                            122       120    1.090000
                            124       123    1.090000
                            125       123    1.090000
                            129       128    1.010000
                            130       128    1.010000
                            134       133    1.010000
                            136       135    1.090000
                            138       137    1.090000
                            139       137    1.090000
                            140       137    1.090000
                            144       143    1.010000
                            146       145    1.090000
                            148       147    1.090000
                            149       147    1.090000
                            152       151    1.080000
                            154       153    1.080000
                            156       155    1.080000
                            158       157    1.080000
                            160       159    1.080000
                            164       163    1.010000
                            166       165    1.090000
                            168       167    1.090000
                            169       167    1.090000
                            171       170    1.090000
                            172       170    1.090000
                            179       178    1.010000
                            181       180    1.090000
                            183       182    1.090000
                            184       182    1.090000
                            186       185    1.090000
                            188       187    1.090000
                            189       187    1.090000
                            190       187    1.090000
                            192       191    1.090000
                            193       191    1.090000
                            194       191    1.090000
                            198       197    1.010000
                            200       199    1.090000
                            202       201    1.090000
                            203       201    1.090000
                            206       205    1.010000
                            208       207    1.080000
                            211       210    1.080000
                            215       214    1.010000
                            217       216    1.090000
                            219       218    1.090000
                            220       218    1.090000
                            224       223    1.010000
                            225       223    1.010000
                            229       228    1.010000
                            231       230    1.090000
                            233       232    1.090000
                            234       232    1.090000
                            236       235    1.090000
                            237       235    1.090000
                            239       238    1.090000
                            240       238    1.090000
                            242       241    1.090000
                            243       241    1.090000
                            245       244    1.010000
                            246       244    1.010000
                            247       244    1.010000
                            251       250    1.010000
                            252       250    1.010000

 number of bond angles                 453


 bond angle details:

                            key     index     index     index     f-const       angle

                           harm         1         2         3  7.0000E+01  109.500000    1.000000    0.000000    0.000000    0.000000
                           harm         1         2         4  7.0000E+01  109.500000    2.000000    0.000000    0.000000    0.000000
                           harm         1         2         5  7.0000E+01  109.500000    3.000000    0.000000    0.000000    0.000000
                           harm         3         2         4  7.0000E+01  109.500000    4.000000    0.000000    0.000000    0.000000
                           harm         3         2         5  7.0000E+01  109.500000    5.000000    0.000000    0.000000    0.000000
                           harm         4         2         5  7.0000E+01  109.500000    6.000000    0.000000    0.000000    0.000000
                           harm         2         5         6  1.6000E+02  120.400000    7.000000    0.000000    0.000000    0.000000
                           harm         2         5         7  1.4000E+02  116.600000    8.000000    0.000000    0.000000    0.000000
                           harm         6         5         7  1.6000E+02  122.900000    9.000000    0.000000    0.000000    0.000000
                           harm         5         7         8  7.0000E+01  119.800000   10.000000    0.000000    0.000000    0.000000
                           harm         5         7         9  1.0000E+02  121.900000   11.000000    0.000000    0.000000    0.000000
                           harm         8         7         9  7.6000E+01  118.400000   12.000000    0.000000    0.000000    0.000000
                           harm         7         9        10  7.0000E+01  109.500000   13.000000    0.000000    0.000000    0.000000
                           harm         7         9        11  1.6000E+02  109.700000   14.000000    0.000000    0.000000    0.000000
                           harm         7         9        17  1.2600E+02  110.100000   15.000000    0.000000    0.000000    0.000000
                           harm        10         9        11  7.0000E+01  109.500000   16.000000    0.000000    0.000000    0.000000
                           harm        10         9        17  7.0000E+01  109.500000   17.000000    0.000000    0.000000    0.000000
                           harm        11         9        17  1.2600E+02  111.100000   18.000000    0.000000    0.000000    0.000000
                           harm         9        11        12  7.0000E+01  109.500000   19.000000    0.000000    0.000000    0.000000
                           harm         9        11        13  7.0000E+01  109.500000   20.000000    0.000000    0.000000    0.000000
                           harm         9        11        14  1.2600E+02  111.100000   21.000000    0.000000    0.000000    0.000000
                           harm        12        11        13  7.0000E+01  109.500000   22.000000    0.000000    0.000000    0.000000
                           harm        12        11        14  7.0000E+01  109.500000   23.000000    0.000000    0.000000    0.000000
                           harm        13        11        14  7.0000E+01  109.500000   24.000000    0.000000    0.000000    0.000000
                           harm        11        14        15  1.4000E+02  117.000000   25.000000    0.000000    0.000000    0.000000
                           harm        11        14        16  1.4000E+02  117.000000   26.000000    0.000000    0.000000    0.000000
                           harm        15        14        16  1.6000E+02  126.000000   27.000000    0.000000    0.000000    0.000000
                           harm         9        17        18  1.6000E+02  120.400000   28.000000    0.000000    0.000000    0.000000
                           harm         9        17        19  1.4000E+02  116.600000   29.000000    0.000000    0.000000    0.000000
                           harm        18        17        19  1.6000E+02  122.900000   30.000000    0.000000    0.000000    0.000000
                           harm        17        19        20  7.0000E+01  119.800000   31.000000    0.000000    0.000000    0.000000
                           harm        17        19        21  1.0000E+02  121.900000   32.000000    0.000000    0.000000    0.000000
                           harm        20        19        21  7.6000E+01  118.400000   33.000000    0.000000    0.000000    0.000000
                           harm        19        21        22  7.0000E+01  109.500000   34.000000    0.000000    0.000000    0.000000
                           harm        19        21        23  1.6000E+02  109.700000   35.000000    0.000000    0.000000    0.000000
                           harm        19        21        31  1.2600E+02  110.100000   36.000000    0.000000    0.000000    0.000000
                           harm        22        21        23  7.0000E+01  109.500000   37.000000    0.000000    0.000000    0.000000
                           harm        22        21        31  7.0000E+01  109.500000   38.000000    0.000000    0.000000    0.000000
                           harm        23        21        31  1.2600E+02  111.100000   39.000000    0.000000    0.000000    0.000000
                           harm        21        23        24  7.0000E+01  109.500000   40.000000    0.000000    0.000000    0.000000
                           harm        21        23        25  8.0000E+01  109.500000   41.000000    0.000000    0.000000    0.000000
                           harm        21        23        29  1.0000E+02  109.500000   42.000000    0.000000    0.000000    0.000000
                           harm        24        23        25  7.0000E+01  109.500000   43.000000    0.000000    0.000000    0.000000
                           harm        24        23        29  7.0000E+01  109.500000   44.000000    0.000000    0.000000    0.000000
                           harm        25        23        29  1.0000E+02  109.500000   45.000000    0.000000    0.000000    0.000000
                           harm        23        25        26  7.0000E+01  109.500000   46.000000    0.000000    0.000000    0.000000
                           harm        23        25        27  7.0000E+01  109.500000   47.000000    0.000000    0.000000    0.000000
                           harm        23        25        28  7.0000E+01  109.500000   48.000000    0.000000    0.000000    0.000000
                           harm        26        25        27  7.0000E+01  109.500000   49.000000    0.000000    0.000000    0.000000
                           harm        26        25        28  7.0000E+01  109.500000   50.000000    0.000000    0.000000    0.000000
                           harm        27        25        28  7.0000E+01  109.500000   51.000000    0.000000    0.000000    0.000000
                           harm        23        29        30  1.1000E+02  108.500000   52.000000    0.000000    0.000000    0.000000
                           harm        21        31        32  1.6000E+02  120.400000   53.000000    0.000000    0.000000    0.000000
                           harm        21        31        33  1.4000E+02  116.600000   54.000000    0.000000    0.000000    0.000000
                           harm        32        31        33  1.6000E+02  122.900000   55.000000    0.000000    0.000000    0.000000
                           harm        31        33        34  7.0000E+01  119.800000   56.000000    0.000000    0.000000    0.000000
                           harm        31        33        35  1.0000E+02  121.900000   57.000000    0.000000    0.000000    0.000000
                           harm        34        33        35  7.6000E+01  118.400000   58.000000    0.000000    0.000000    0.000000
                           harm        33        35        36  7.0000E+01  109.500000   59.000000    0.000000    0.000000    0.000000
                           harm        33        35        37  1.6000E+02  109.700000   60.000000    0.000000    0.000000    0.000000
                           harm        33        35        41  1.2600E+02  110.100000   61.000000    0.000000    0.000000    0.000000
                           harm        36        35        37  7.0000E+01  109.500000   62.000000    0.000000    0.000000    0.000000
                           harm        36        35        41  7.0000E+01  109.500000   63.000000    0.000000    0.000000    0.000000
                           harm        37        35        41  1.2600E+02  111.100000   64.000000    0.000000    0.000000    0.000000
                           harm        35        37        38  7.0000E+01  109.500000   65.000000    0.000000    0.000000    0.000000
                           harm        35        37        39  7.0000E+01  109.500000   66.000000    0.000000    0.000000    0.000000
                           harm        35        37        40  7.0000E+01  109.500000   67.000000    0.000000    0.000000    0.000000
                           harm        38        37        39  7.0000E+01  109.500000   68.000000    0.000000    0.000000    0.000000
                           harm        38        37        40  7.0000E+01  109.500000   69.000000    0.000000    0.000000    0.000000
                           harm        39        37        40  7.0000E+01  109.500000   70.000000    0.000000    0.000000    0.000000
                           harm        35        41        42  1.6000E+02  120.400000   71.000000    0.000000    0.000000    0.000000
                           harm        35        41        43  1.4000E+02  116.600000   72.000000    0.000000    0.000000    0.000000
                           harm        42        41        43  1.6000E+02  122.900000   73.000000    0.000000    0.000000    0.000000
                           harm        41        43        44  7.0000E+01  119.800000   74.000000    0.000000    0.000000    0.000000
                           harm        41        43        45  1.0000E+02  121.900000   75.000000    0.000000    0.000000    0.000000
                           harm        44        43        45  7.6000E+01  118.400000   76.000000    0.000000    0.000000    0.000000
                           harm        43        45        46  7.0000E+01  109.500000   77.000000    0.000000    0.000000    0.000000
                           harm        43        45        47  1.6000E+02  109.700000   78.000000    0.000000    0.000000    0.000000
                           harm        43        45        52  1.2600E+02  110.100000   79.000000    0.000000    0.000000    0.000000
                           harm        46        45        47  7.0000E+01  109.500000   80.000000    0.000000    0.000000    0.000000
                           harm        46        45        52  7.0000E+01  109.500000   81.000000    0.000000    0.000000    0.000000
                           harm        47        45        52  1.2600E+02  111.100000   82.000000    0.000000    0.000000    0.000000
                           harm        45        47        48  7.0000E+01  109.500000   83.000000    0.000000    0.000000    0.000000
                           harm        45        47        49  7.0000E+01  109.500000   84.000000    0.000000    0.000000    0.000000
                           harm        45        47        50  1.0000E+02  109.500000   85.000000    0.000000    0.000000    0.000000
                           harm        48        47        49  7.0000E+01  109.500000   86.000000    0.000000    0.000000    0.000000
                           harm        48        47        50  7.0000E+01  109.500000   87.000000    0.000000    0.000000    0.000000
                           harm        49        47        50  7.0000E+01  109.500000   88.000000    0.000000    0.000000    0.000000
                           harm        47        50        51  1.1000E+02  108.500000   89.000000    0.000000    0.000000    0.000000
                           harm        45        52        53  1.6000E+02  120.400000   90.000000    0.000000    0.000000    0.000000
                           harm        45        52        54  1.4000E+02  116.600000   91.000000    0.000000    0.000000    0.000000
                           harm        53        52        54  1.6000E+02  122.900000   92.000000    0.000000    0.000000    0.000000
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                           harm       167       165       176  1.2600E+02  111.100000  299.000000    0.000000    0.000000    0.000000
                           harm       165       167       168  7.0000E+01  109.500000  300.000000    0.000000    0.000000    0.000000
                           harm       165       167       169  7.0000E+01  109.500000  301.000000    0.000000    0.000000    0.000000
                           harm       165       167       170  8.0000E+01  109.500000  302.000000    0.000000    0.000000    0.000000
                           harm       168       167       169  7.0000E+01  109.500000  303.000000    0.000000    0.000000    0.000000
                           harm       168       167       170  7.0000E+01  109.500000  304.000000    0.000000    0.000000    0.000000
                           harm       169       167       170  7.0000E+01  109.500000  305.000000    0.000000    0.000000    0.000000
                           harm       167       170       171  7.0000E+01  109.500000  306.000000    0.000000    0.000000    0.000000
                           harm       167       170       172  7.0000E+01  109.500000  307.000000    0.000000    0.000000    0.000000
                           harm       167       170       173  1.2600E+02  111.100000  308.000000    0.000000    0.000000    0.000000
                           harm       171       170       172  7.0000E+01  109.500000  309.000000    0.000000    0.000000    0.000000
                           harm       171       170       173  7.0000E+01  109.500000  310.000000    0.000000    0.000000    0.000000
                           harm       172       170       173  7.0000E+01  109.500000  311.000000    0.000000    0.000000    0.000000
                           harm       170       173       174  1.4000E+02  117.000000  312.000000    0.000000    0.000000    0.000000
                           harm       170       173       175  1.4000E+02  117.000000  313.000000    0.000000    0.000000    0.000000
                           harm       174       173       175  1.6000E+02  126.000000  314.000000    0.000000    0.000000    0.000000
                           harm       165       176       177  1.6000E+02  120.400000  315.000000    0.000000    0.000000    0.000000
                           harm       165       176       178  1.4000E+02  116.600000  316.000000    0.000000    0.000000    0.000000
                           harm       177       176       178  1.6000E+02  122.900000  317.000000    0.000000    0.000000    0.000000
                           harm       176       178       179  7.0000E+01  119.800000  318.000000    0.000000    0.000000    0.000000
                           harm       176       178       180  1.0000E+02  121.900000  319.000000    0.000000    0.000000    0.000000
                           harm       179       178       180  7.6000E+01  118.400000  320.000000    0.000000    0.000000    0.000000
                           harm       178       180       181  7.0000E+01  109.500000  321.000000    0.000000    0.000000    0.000000
                           harm       178       180       182  1.6000E+02  109.700000  322.000000    0.000000    0.000000    0.000000
                           harm       178       180       195  1.2600E+02  110.100000  323.000000    0.000000    0.000000    0.000000
                           harm       181       180       182  7.0000E+01  109.500000  324.000000    0.000000    0.000000    0.000000
                           harm       181       180       195  7.0000E+01  109.500000  325.000000    0.000000    0.000000    0.000000
                           harm       182       180       195  1.2600E+02  111.100000  326.000000    0.000000    0.000000    0.000000
                           harm       180       182       183  7.0000E+01  109.500000  327.000000    0.000000    0.000000    0.000000
                           harm       180       182       184  7.0000E+01  109.500000  328.000000    0.000000    0.000000    0.000000
                           harm       180       182       185  8.0000E+01  109.500000  329.000000    0.000000    0.000000    0.000000
                           harm       183       182       184  7.0000E+01  109.500000  330.000000    0.000000    0.000000    0.000000
                           harm       183       182       185  7.0000E+01  109.500000  331.000000    0.000000    0.000000    0.000000
                           harm       184       182       185  7.0000E+01  109.500000  332.000000    0.000000    0.000000    0.000000
                           harm       182       185       186  7.0000E+01  109.500000  333.000000    0.000000    0.000000    0.000000
                           harm       182       185       187  8.0000E+01  109.500000  334.000000    0.000000    0.000000    0.000000
                           harm       182       185       191  8.0000E+01  109.500000  335.000000    0.000000    0.000000    0.000000
                           harm       186       185       187  7.0000E+01  109.500000  336.000000    0.000000    0.000000    0.000000
                           harm       186       185       191  7.0000E+01  109.500000  337.000000    0.000000    0.000000    0.000000
                           harm       187       185       191  8.0000E+01  109.500000  338.000000    0.000000    0.000000    0.000000
                           harm       185       187       188  7.0000E+01  109.500000  339.000000    0.000000    0.000000    0.000000
                           harm       185       187       189  7.0000E+01  109.500000  340.000000    0.000000    0.000000    0.000000
                           harm       185       187       190  7.0000E+01  109.500000  341.000000    0.000000    0.000000    0.000000
                           harm       188       187       189  7.0000E+01  109.500000  342.000000    0.000000    0.000000    0.000000
                           harm       188       187       190  7.0000E+01  109.500000  343.000000    0.000000    0.000000    0.000000
                           harm       189       187       190  7.0000E+01  109.500000  344.000000    0.000000    0.000000    0.000000
                           harm       185       191       192  7.0000E+01  109.500000  345.000000    0.000000    0.000000    0.000000
                           harm       185       191       193  7.0000E+01  109.500000  346.000000    0.000000    0.000000    0.000000
                           harm       185       191       194  7.0000E+01  109.500000  347.000000    0.000000    0.000000    0.000000
                           harm       192       191       193  7.0000E+01  109.500000  348.000000    0.000000    0.000000    0.000000
                           harm       192       191       194  7.0000E+01  109.500000  349.000000    0.000000    0.000000    0.000000
                           harm       193       191       194  7.0000E+01  109.500000  350.000000    0.000000    0.000000    0.000000
                           harm       180       195       196  1.6000E+02  120.400000  351.000000    0.000000    0.000000    0.000000
                           harm       180       195       197  1.4000E+02  116.600000  352.000000    0.000000    0.000000    0.000000
                           harm       196       195       197  1.6000E+02  122.900000  353.000000    0.000000    0.000000    0.000000
                           harm       195       197       198  7.0000E+01  119.800000  354.000000    0.000000    0.000000    0.000000
                           harm       195       197       199  1.0000E+02  121.900000  355.000000    0.000000    0.000000    0.000000
                           harm       198       197       199  7.6000E+01  118.400000  356.000000    0.000000    0.000000    0.000000
                           harm       197       199       200  7.0000E+01  109.500000  357.000000    0.000000    0.000000    0.000000
                           harm       197       199       201  1.6000E+02  109.700000  358.000000    0.000000    0.000000    0.000000
                           harm       197       199       212  1.2600E+02  110.100000  359.000000    0.000000    0.000000    0.000000
                           harm       200       199       201  7.0000E+01  109.500000  360.000000    0.000000    0.000000    0.000000
                           harm       200       199       212  7.0000E+01  109.500000  361.000000    0.000000    0.000000    0.000000
                           harm       201       199       212  1.2600E+02  111.100000  362.000000    0.000000    0.000000    0.000000
                           harm       199       201       202  7.0000E+01  109.500000  363.000000    0.000000    0.000000    0.000000
                           harm       199       201       203  7.0000E+01  109.500000  364.000000    0.000000    0.000000    0.000000
                           harm       199       201       204  1.2600E+02  113.100000  365.000000    0.000000    0.000000    0.000000
                           harm       202       201       203  7.0000E+01  109.500000  366.000000    0.000000    0.000000    0.000000
                           harm       202       201       204  7.0000E+01  109.500000  367.000000    0.000000    0.000000    0.000000
                           harm       203       201       204  7.0000E+01  109.500000  368.000000    0.000000    0.000000    0.000000
                           harm       201       204       205  1.4000E+02  120.000000  369.000000    0.000000    0.000000    0.000000
                           harm       201       204       210  1.4000E+02  120.000000  370.000000    0.000000    0.000000    0.000000
                           harm       205       204       210  1.4000E+02  120.000000  371.000000    0.000000    0.000000    0.000000
                           harm       204       205       206  7.0000E+01  120.000000  372.000000    0.000000    0.000000    0.000000
                           harm       204       205       207  1.4000E+02  120.000000  373.000000    0.000000    0.000000    0.000000
                           harm       206       205       207  7.0000E+01  120.000000  374.000000    0.000000    0.000000    0.000000
                           harm       205       207       208  7.0000E+01  120.000000  375.000000    0.000000    0.000000    0.000000
                           harm       205       207       209  1.4000E+02  120.000000  376.000000    0.000000    0.000000    0.000000
                           harm       208       207       209  7.0000E+01  120.000000  377.000000    0.000000    0.000000    0.000000
                           harm       207       209       210  1.4000E+02  117.000000  378.000000    0.000000    0.000000    0.000000
                           harm       209       210       211  7.0000E+01  120.000000  379.000000    0.000000    0.000000    0.000000
                           harm       204       210       209  1.4000E+02  120.000000  380.000000    0.000000    0.000000    0.000000
                           harm       204       210       211  7.0000E+01  120.000000  381.000000    0.000000    0.000000    0.000000
                           harm       199       212       213  1.6000E+02  120.400000  382.000000    0.000000    0.000000    0.000000
                           harm       199       212       214  1.4000E+02  116.600000  383.000000    0.000000    0.000000    0.000000
                           harm       213       212       214  1.6000E+02  122.900000  384.000000    0.000000    0.000000    0.000000
                           harm       212       214       215  7.0000E+01  119.800000  385.000000    0.000000    0.000000    0.000000
                           harm       212       214       216  1.0000E+02  121.900000  386.000000    0.000000    0.000000    0.000000
                           harm       215       214       216  7.6000E+01  118.400000  387.000000    0.000000    0.000000    0.000000
                           harm       214       216       217  7.0000E+01  109.500000  388.000000    0.000000    0.000000    0.000000
                           harm       214       216       218  1.6000E+02  109.700000  389.000000    0.000000    0.000000    0.000000
                           harm       214       216       226  1.2600E+02  110.100000  390.000000    0.000000    0.000000    0.000000
                           harm       217       216       218  7.0000E+01  109.500000  391.000000    0.000000    0.000000    0.000000
                           harm       217       216       226  7.0000E+01  109.500000  392.000000    0.000000    0.000000    0.000000
                           harm       218       216       226  1.2600E+02  111.100000  393.000000    0.000000    0.000000    0.000000
                           harm       216       218       219  7.0000E+01  109.500000  394.000000    0.000000    0.000000    0.000000
                           harm       216       218       220  7.0000E+01  109.500000  395.000000    0.000000    0.000000    0.000000
                           harm       216       218       221  1.2600E+02  111.100000  396.000000    0.000000    0.000000    0.000000
                           harm       219       218       220  7.0000E+01  109.500000  397.000000    0.000000    0.000000    0.000000
                           harm       219       218       221  7.0000E+01  109.500000  398.000000    0.000000    0.000000    0.000000
                           harm       220       218       221  7.0000E+01  109.500000  399.000000    0.000000    0.000000    0.000000
                           harm       218       221       222  1.6000E+02  120.400000  400.000000    0.000000    0.000000    0.000000
                           harm       218       221       223  1.4000E+02  116.600000  401.000000    0.000000    0.000000    0.000000
                           harm       222       221       223  1.6000E+02  122.900000  402.000000    0.000000    0.000000    0.000000
                           harm       221       223       224  7.0000E+01  119.800000  403.000000    0.000000    0.000000    0.000000
                           harm       221       223       225  7.0000E+01  119.800000  404.000000    0.000000    0.000000    0.000000
                           harm       224       223       225  7.0000E+01  120.000000  405.000000    0.000000    0.000000    0.000000
                           harm       216       226       227  1.6000E+02  120.400000  406.000000    0.000000    0.000000    0.000000
                           harm       216       226       228  1.4000E+02  116.600000  407.000000    0.000000    0.000000    0.000000
                           harm       227       226       228  1.6000E+02  122.900000  408.000000    0.000000    0.000000    0.000000
                           harm       226       228       229  7.0000E+01  119.800000  409.000000    0.000000    0.000000    0.000000
                           harm       226       228       230  1.0000E+02  121.900000  410.000000    0.000000    0.000000    0.000000
                           harm       229       228       230  7.6000E+01  118.400000  411.000000    0.000000    0.000000    0.000000
                           harm       228       230       231  7.0000E+01  109.500000  412.000000    0.000000    0.000000    0.000000
                           harm       228       230       232  1.6000E+02  109.700000  413.000000    0.000000    0.000000    0.000000
                           harm       228       230       248  1.2600E+02  110.100000  414.000000    0.000000    0.000000    0.000000
                           harm       231       230       232  7.0000E+01  109.500000  415.000000    0.000000    0.000000    0.000000
                           harm       231       230       248  7.0000E+01  109.500000  416.000000    0.000000    0.000000    0.000000
                           harm       232       230       248  1.2600E+02  111.100000  417.000000    0.000000    0.000000    0.000000
                           harm       230       232       233  7.0000E+01  109.500000  418.000000    0.000000    0.000000    0.000000
                           harm       230       232       234  7.0000E+01  109.500000  419.000000    0.000000    0.000000    0.000000
                           harm       230       232       235  8.0000E+01  109.500000  420.000000    0.000000    0.000000    0.000000
                           harm       233       232       234  7.0000E+01  109.500000  421.000000    0.000000    0.000000    0.000000
                           harm       233       232       235  7.0000E+01  109.500000  422.000000    0.000000    0.000000    0.000000
                           harm       234       232       235  7.0000E+01  109.500000  423.000000    0.000000    0.000000    0.000000
                           harm       232       235       236  7.0000E+01  109.500000  424.000000    0.000000    0.000000    0.000000
                           harm       232       235       237  7.0000E+01  109.500000  425.000000    0.000000    0.000000    0.000000
                           harm       232       235       238  8.0000E+01  109.500000  426.000000    0.000000    0.000000    0.000000
                           harm       236       235       237  7.0000E+01  109.500000  427.000000    0.000000    0.000000    0.000000
                           harm       236       235       238  7.0000E+01  109.500000  428.000000    0.000000    0.000000    0.000000
                           harm       237       235       238  7.0000E+01  109.500000  429.000000    0.000000    0.000000    0.000000
                           harm       235       238       239  7.0000E+01  109.500000  430.000000    0.000000    0.000000    0.000000
                           harm       235       238       240  7.0000E+01  109.500000  431.000000    0.000000    0.000000    0.000000
                           harm       235       238       241  8.0000E+01  109.500000  432.000000    0.000000    0.000000    0.000000
                           harm       239       238       240  7.0000E+01  109.500000  433.000000    0.000000    0.000000    0.000000
                           harm       239       238       241  7.0000E+01  109.500000  434.000000    0.000000    0.000000    0.000000
                           harm       240       238       241  7.0000E+01  109.500000  435.000000    0.000000    0.000000    0.000000
                           harm       238       241       242  7.0000E+01  109.500000  436.000000    0.000000    0.000000    0.000000
                           harm       238       241       243  7.0000E+01  109.500000  437.000000    0.000000    0.000000    0.000000
                           harm       238       241       244  1.6000E+02  111.200000  438.000000    0.000000    0.000000    0.000000
                           harm       242       241       243  7.0000E+01  109.500000  439.000000    0.000000    0.000000    0.000000
                           harm       242       241       244  7.0000E+01  109.500000  440.000000    0.000000    0.000000    0.000000
                           harm       243       241       244  7.0000E+01  109.500000  441.000000    0.000000    0.000000    0.000000
                           harm       241       244       245  7.0000E+01  109.500000  442.000000    0.000000    0.000000    0.000000
                           harm       241       244       246  7.0000E+01  109.500000  443.000000    0.000000    0.000000    0.000000
                           harm       241       244       247  7.0000E+01  109.500000  444.000000    0.000000    0.000000    0.000000
                           harm       245       244       246  7.0000E+01  109.500000  445.000000    0.000000    0.000000    0.000000
                           harm       245       244       247  7.0000E+01  109.500000  446.000000    0.000000    0.000000    0.000000
                           harm       246       244       247  7.0000E+01  109.500000  447.000000    0.000000    0.000000    0.000000
                           harm       230       248       249  1.6000E+02  120.400000  448.000000    0.000000    0.000000    0.000000
                           harm       230       248       250  1.4000E+02  116.600000  449.000000    0.000000    0.000000    0.000000
                           harm       249       248       250  1.6000E+02  122.900000  450.000000    0.000000    0.000000    0.000000
                           harm       248       250       251  7.0000E+01  119.800000  451.000000    0.000000    0.000000    0.000000
                           harm       248       250       252  7.0000E+01  119.800000  452.000000    0.000000    0.000000    0.000000
                           harm       251       250       252  7.0000E+01  120.000000  453.000000    0.000000    0.000000    0.000000

 number of dihedral angles             721


 dihedral angle details:

                            key     index     index     index     index     f-const       angle        trig    1-4 elec     1-4 vdw

                           cos          1         2         5         6  6.7000E-02  180.000000    3.000000    0.500000    0.500000
                           cos          3         2         5         6  6.7000E-02  180.000000    3.000000    0.500000    0.500000
                           cos          4         2         5         6  6.7000E-02  180.000000    3.000000    0.500000    0.500000
                           cos          1         2         5         7  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos          3         2         5         7  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos          4         2         5         7  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos          2         5         7         8  2.5000E+00  180.000000    2.000000    0.500000    0.500000
                           cos          6         5         7         8  2.5000E+00  180.000000    2.000000    0.500000    0.500000
                           cos          6         5         7         8  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos          2         5         7         9  2.5000E+00  180.000000    2.000000    0.500000    0.500000
                           cos          6         5         7         9  2.5000E+00  180.000000    2.000000    0.500000    0.500000
                           cos          5         7         9        10  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos          8         7         9        10  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos          5         7         9        11  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos          8         7         9        11  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos          5         7         9        17  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos          8         7         9        17  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos         12        11         9        17  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos         13        11         9        17  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos         14        11         9        17  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos          7         9        11        12  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos         10         9        11        12  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos          7         9        11        13  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos         10         9        11        13  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos          7         9        11        14  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos         10         9        11        14  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos          9        11        14        15  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos         12        11        14        15  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos         13        11        14        15  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos          9        11        14        16  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos         12        11        14        16  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos         13        11        14        16  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos          7         9        17        18  6.7000E-02  180.000000    3.000000    0.500000    0.500000
                           cos         10         9        17        18  6.7000E-02  180.000000    3.000000    0.500000    0.500000
                           cos         11         9        17        18  6.7000E-02  180.000000    3.000000    0.500000    0.500000
                           cos          7         9        17        19  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos         10         9        17        19  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos         11         9        17        19  0.0000E+00    0.000000    2.000000    0.500000    0.500000
                           cos          9        17        19        20  2.5000E+00  180.000000    2.000000    0.500000    0.500000
                           cos         18        17        19        20  2.5000E+00  180.000000    2.000000    0.500000    0.500000
                           cos         18        17        19        20  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos          9        17        19        21  2.5000E+00  180.000000    2.000000    0.500000    0.500000
                           cos         18        17        19        21  2.5000E+00  180.000000    2.000000    0.500000    0.500000
                           cos         17        19        21        22  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos         20        19        21        22  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos         17        19        21        23  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos         20        19        21        23  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos         17        19        21        31  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos         20        19        21        31  0.0000E+00    0.000000    3.000000    0.500000    0.500000
                           cos         24        23        21        31  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos         25        23        21        31  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos         29        23        21        31  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos         19        21        23        24  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos         22        21        23        24  1.4444E-01    0.000000    3.000000    0.500000    0.500000
                           cos         19        21        23        25  1.4444E-01    0.000000    3.000000    0.500000    0.500000
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                           cos        249       248       250       251  2.5000E+00  180.000000    2.000000    0.500000    0.500000
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                           cos         56        73        71        72  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos         71        75        73        74  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         75        92        90        91  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos         90        94        92        93  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        102       107       105       106  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        108       105       107       111  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        109       107       108       110  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        112       107       111       113  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         94       116       114       115  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        114       118       116       117  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        123       128       126       127  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        129       126       128       130  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        118       133       131       132  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        131       135       133       134  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        135       143       141       142  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        141       145       143       144  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        150       153       151       152  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        151       155       153       154  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        153       157       155       156  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        155       159       157       158  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        157       150       159       160  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        145       163       161       162  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        161       165       163       164  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        170       175       173       174  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        165       178       176       177  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        176       180       178       179  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        180       197       195       196  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        195       199       197       198  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        204       207       205       206  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        199       214       212       213  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        212       216       214       215  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        218       223       221       222  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        224       221       223       225  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        216       228       226       227  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        226       230       228       229  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        230       250       248       249  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        251       248       250       252  1.0000E+00  180.000000    2.000000    0.000000    0.000000

 molecular species type                  2


 name of species:             water tip3p                             

 number of molecules                  1247

 number of atoms/sites                   3


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze   chg grp
                       253     OW          16.00000    -0.83400         1         0         1
                       254     HW           1.00800     0.41700         1         0         1
                       255     HW           1.00800     0.41700         1         0         1

 number of rigid units                   1

 rigid body details:

                           unit   indices

                              1         1         2         3


 number of specified pair potentials       105


                atom 1  atom 2      key                              parameters


                C       C         lj       1.20000E-01  3.29630E+00
                C       CT        lj       8.48530E-02  3.25180E+00
                C       H         lj       4.89900E-02  2.53910E+00
                C       HC        lj       3.46410E-02  3.02010E+00
                C       HO        lj       4.89900E-02  2.53910E+00
                C       HW        lj       0.00000E+00  2.53910E+00
                C       H3        lj       4.89900E-02  2.53910E+00
                C       N         lj       1.38560E-01  3.20720E+00
                C       NB        lj       1.38560E-01  3.20720E+00
                C       N3        lj       9.79800E-02  3.29630E+00
                C       O         lj       1.54920E-01  3.07360E+00
                C       OW        lj       1.35060E-01  3.22330E+00
                C       OH        lj       1.34160E-01  3.11810E+00
                C       O2        lj       1.54920E-01  3.07360E+00
                CT      CT        lj       6.00000E-02  3.20720E+00
                CT      H         lj       3.46410E-02  2.49450E+00
                CT      HC        lj       2.44950E-02  2.97560E+00
                CT      HO        lj       3.46410E-02  2.49450E+00
                CT      HW        lj       0.00000E+00  2.49450E+00
                CT      H3        lj       3.46410E-02  2.49450E+00
                CT      N         lj       9.79800E-02  3.16270E+00
                CT      NB        lj       9.79800E-02  3.16270E+00
                CT      N3        lj       6.92820E-02  3.25180E+00
                CT      O         lj       1.09540E-01  3.02910E+00
                CT      OW        lj       9.54990E-02  3.17870E+00
                CT      OH        lj       9.48680E-02  3.07360E+00
                CT      O2        lj       1.09540E-01  3.02910E+00
                H       H         lj       2.00000E-02  1.78180E+00
                H       HC        lj       1.41420E-02  2.26290E+00
                H       HO        lj       2.00000E-02  1.78180E+00
                H       HW        lj       0.00000E+00  1.78180E+00
                H       H3        lj       2.00000E-02  1.78180E+00
                H       N         lj       5.65690E-02  2.45000E+00
                H       NB        hbnd     7.55700E+03  2.38500E+03
                H       N3        lj       4.00000E-02  2.53910E+00
                H       O         hbnd     7.55700E+03  2.38500E+03
                H       OW        hbnd     7.55700E+03  2.38500E+03
                H       OH        hbnd     7.55700E+03  2.38500E+03
                H       O2        hbnd     4.01900E+03  1.40900E+03
                HC      HC        lj       1.00000E-02  2.74400E+00
                HC      HO        lj       1.41420E-02  2.26290E+00
                HC      HW        lj       0.00000E+00  2.26290E+00
                HC      H3        lj       1.41420E-02  2.26290E+00
                HC      N         lj       4.00000E-02  2.93110E+00
                HC      NB        lj       4.00000E-02  2.93110E+00
                HC      N3        lj       2.82840E-02  3.02010E+00
                HC      O         lj       4.47210E-02  2.79740E+00
                HC      OW        lj       3.89870E-02  2.94710E+00
                HC      OH        lj       3.87300E-02  2.84200E+00
                HC      O2        lj       4.47210E-02  2.79740E+00
                HO      HO        lj       2.00000E-02  1.78180E+00
                HO      HW        lj       0.00000E+00  1.78180E+00
                HO      H3        lj       2.00000E-02  1.78180E+00
                HO      N         lj       5.65690E-02  2.45000E+00
                HO      NB        hbnd     7.55700E+03  2.38500E+03
                HO      N3        lj       4.00000E-02  2.53910E+00
                HO      O         hbnd     7.55700E+03  2.38500E+03
                HO      OW        hbnd     7.55700E+03  2.38500E+03
                HO      OH        hbnd     7.55700E+03  2.38500E+03
                HO      O2        hbnd     4.01900E+03  1.40900E+03
                HW      HW        lj       0.00000E+00  1.78180E+00
                HW      H3        lj       0.00000E+00  1.78180E+00
                HW      N         lj       0.00000E+00  2.45000E+00
                HW      NB        hbnd     7.55700E+03  2.38500E+03
                HW      N3        lj       0.00000E+00  2.53910E+00
                HW      O         hbnd     7.55700E+03  2.38500E+03
                HW      OW        hbnd     0.00000E+00  0.00000E+00
                HW      OH        hbnd     7.55700E+03  2.38500E+03
                HW      O2        hbnd     4.01900E+03  1.40900E+03
                H3      H3        lj       2.00000E-02  1.78180E+00
                H3      N         lj       5.65690E-02  2.45000E+00
                H3      NB        hbnd     4.01900E+03  1.40900E+03
                H3      N3        lj       4.00000E-02  2.53910E+00
                H3      O         hbnd     4.01900E+03  1.40900E+03
                H3      OW        hbnd     4.01900E+03  1.40900E+03
                H3      OH        hbnd     4.01900E+03  1.40900E+03
                H3      O2        hbnd     4.01900E+03  1.40900E+03
                N       N         lj       1.60000E-01  3.11810E+00
                N       NB        lj       1.60000E-01  3.11810E+00
                N       N3        lj       1.13140E-01  3.20720E+00
                N       O         lj       1.78890E-01  2.98450E+00
                N       OW        lj       1.55950E-01  3.13420E+00
                N       OH        lj       1.54920E-01  3.02910E+00
                N       O2        lj       1.78890E-01  2.98450E+00
                NB      NB        lj       1.60000E-01  3.11810E+00
                NB      N3        lj       1.13140E-01  3.20720E+00
                NB      O         lj       1.78890E-01  2.98450E+00
                NB      OW        lj       1.55950E-01  3.13420E+00
                NB      OH        lj       1.54920E-01  3.02910E+00
                NB      O2        lj       1.78890E-01  2.98450E+00
                N3      N3        lj       8.00000E-02  3.29630E+00
                N3      O         lj       1.26490E-01  3.07360E+00
                N3      OW        lj       1.10270E-01  3.22330E+00
                N3      OH        lj       1.09540E-01  3.11810E+00
                N3      O2        lj       1.26490E-01  3.07360E+00
                O       O         lj       2.00000E-01  2.85090E+00
                O       OW        lj       1.74360E-01  3.00050E+00
                O       OH        lj       1.73210E-01  2.89540E+00
                O       O2        lj       2.00000E-01  2.85090E+00
                OW      OW        lj       1.52000E-01  3.15020E+00
                OW      OH        lj       1.51000E-01  3.04510E+00
                OW      O2        lj       1.74360E-01  3.00050E+00
                OH      OH        lj       1.50000E-01  2.94000E+00
                OH      O2        lj       1.73210E-01  2.89540E+00
                O2      O2        lj       2.00000E-01  2.85090E+00

 configuration file name: 

          DL_POLY BENCHMARK2: AMBER 15-PEPTIDE IN 1247 WATERS                             


 selected image convention               2


 simulation cell vectors


                        43.687000    0.000000    0.000000
                         0.000000   32.904100    0.000000
                         0.000000    0.000000   32.684100


 system volume            46982.7863716    


             summary of rigid body set up

 group of type          1
             total mass           18.0160000000
             rot. inertia          1.7698352626        1.1551661515        0.6146691111

             site        a coord        b coord        c coord
                1    0.00000E+00   -6.55657E-02   -4.22808E-06
                2    0.00000E+00    5.20389E-01   -7.56933E-01
                3    0.00000E+00    5.20337E-01    7.57001E-01

  *** warning - : 1..4 scale factors reset for mole    1     sites        153       159

 shared atoms from passcon                      12


 total degrees of freedom                      8109.
 rotational degrees of freedom                 3741.
 shell pseudo degrees of freedom                  0.


 sample of starting configuration

      i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)


      1 -9.3287E+00  1.5073E+01  1.5167E+01  1.5844E+00 -9.4905E-01 -4.6422E+00
    201  1.5199E+01 -1.3084E+01 -1.3662E+01 -4.7179E-01  1.0658E+00 -9.4325E-01
    401  2.4748E+00  1.4582E+01 -1.0815E+01  4.7052E-01  8.1917E-01  6.1696E-02
    601  1.7307E+01  1.3983E+01  9.0195E+00  9.8307E-01  4.1503E-01  4.9990E-01
    801  8.9542E+00  1.9051E+00  2.0539E+00  4.5068E+00 -9.2756E-01  1.9742E+00
   1001  2.1504E+01  2.9856E+00 -2.5944E+00 -2.2622E+00 -3.2797E+00  1.6540E+00
   1201  6.9149E+00  5.2788E+00 -1.3526E+01 -2.9741E-01 -7.6848E-01 -3.1566E-02
   1401  2.0311E+01 -1.7934E+00  9.5394E+00  6.9344E-01  7.0651E-01  1.7893E+00
   1601  1.0600E+01 -7.3310E-01  5.9110E-01 -2.1469E+00  9.6643E-02 -2.2983E+00
   1801  7.6617E+00 -2.1808E+00 -4.7337E+00 -9.3735E-01  3.4964E-01  2.0382E-01
   2001  6.4659E+00 -1.5992E+01 -9.8444E+00 -5.2336E-01 -1.6105E+00  3.0775E+00
   2201 -1.1619E+01  1.4751E+01  5.9325E+00 -9.4619E-01 -4.8905E+00 -3.9158E+00
   2401 -4.4431E+00  7.9648E+00  1.3426E+01 -2.0745E-01  8.1545E-02  5.9800E-02
   2601 -1.5737E+01  1.5419E+01  2.1826E+00  8.0811E-01  5.8647E+00  1.0283E+00
   2801 -1.3068E+01  8.2657E+00 -9.7397E+00  4.3376E-01 -1.2798E+00  1.6914E+00
   3001 -1.6646E+01 -1.2671E+01  3.7984E+00  9.4084E-01  9.8346E-01 -1.4395E+00
   3201 -1.1362E+01 -2.7197E+00  1.4718E+01  2.6948E+00  1.2776E+00  1.0924E+00
   3401 -5.9298E+00 -1.4939E+01  7.1516E+00 -5.6916E-01  2.5420E+00 -6.7485E-02
   3601 -1.6727E+01 -4.6952E+00 -1.1261E+01  6.9710E-01  8.5043E-01 -6.8819E-01
   3801 -1.2533E+01 -1.3923E+01 -8.1415E+00  2.3423E+00  2.1826E+00  3.8344E-01


long range correction for: vdw energy    -0.969802E+02
                         : vdw pressure  -0.282731E+00

 time elapsed since job start =          11.172 seconds

 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
        1 -4.6088E+03  1.1394E+01 -4.7006E+03  6.2264E+03 -1.0999E+04  2.2721E+01  4.0124E+01  9.3129E+00  0.0000E+00
   1.000f  1.4721E+04  1.1595E+01 -5.7891E+04 -9.9288E+04  1.1690E+04  9.7882E+02  0.0000E+00  5.7597E+00  0.0000E+00
  11.228s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8210E+01

  rolling -4.6088E+03  1.1394E+01 -4.7006E+03  6.2264E+03 -1.0999E+04  2.2721E+01  4.0124E+01  9.3129E+00  0.0000E+00
 averages  1.4721E+04  1.1595E+01 -5.7891E+04 -9.9288E+04  1.1690E+04  9.7882E+02  0.0000E+00  5.7597E+00  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8210E+01
 ------------------------------------------------------------------------------------------------------------------------
      100 -1.2520E+04  1.5261E+01 -1.2643E+04  1.0181E+03 -1.3710E+04  2.0790E+00  3.0290E+01  1.6065E+01  0.0000E+00
 100.000f -1.7048E+04  1.0303E+01  1.3751E+04 -3.5906E+04  1.3873E+04  4.1835E+02  0.0000E+00  5.0517E+01  0.0000E+00
  15.108s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.6071E+00

  rolling -1.1341E+04  2.0333E+01 -1.1505E+04  1.3188E+03 -1.2879E+04  3.0271E+00  3.6154E+01  1.5749E+01  0.0000E+00
 averages -1.3721E+04  2.2743E+01  7.2973E+03 -3.9499E+04  1.3265E+04  2.8344E+02  0.0000E+00  4.6450E+00  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4728E+00
 ------------------------------------------------------------------------------------------------------------------------
      200 -1.3198E+04  1.2861E+01 -1.3302E+04  1.3859E+03 -1.4737E+04  2.7007E+00  3.0350E+01  1.6379E+01  0.0000E+00
 200.000f -1.7220E+04  3.8402E+00  1.2243E+04 -4.1098E+04  1.4578E+04  6.2329E+02  0.0000E+00  8.6730E+01  0.0000E+00
  18.975s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.8690E+00

  rolling -1.2913E+04  1.1968E+01 -1.3009E+04  1.2039E+03 -1.4262E+04  2.5212E+00  3.0456E+01  1.6222E+01  0.0000E+00
 averages -1.7239E+04  5.1546E+00  1.3133E+04 -3.8525E+04  1.4244E+04  5.6430E+02  0.0000E+00  7.0826E+01  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.3137E+00
 ------------------------------------------------------------------------------------------------------------------------
      300 -1.3626E+04  1.2098E+01 -1.3723E+04  1.6351E+03 -1.5408E+04  3.0910E+00  3.0377E+01  1.6033E+01  0.0000E+00
 300.000f -1.7263E+04  3.1676E+00  1.1082E+04 -4.4704E+04  1.5091E+04  6.9924E+02  0.0000E+00  1.1111E+02  0.0000E+00
  22.869s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.3078E+00

  rolling -1.3433E+04  1.1332E+01 -1.3524E+04  1.5222E+03 -1.5096E+04  2.8428E+00  3.0314E+01  1.6148E+01  0.0000E+00
 averages -1.7240E+04  3.1190E+00  1.1582E+04 -4.3060E+04  1.4858E+04  6.5080E+02  0.0000E+00  9.9092E+01  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.5571E+00
 ------------------------------------------------------------------------------------------------------------------------
      400 -1.3934E+04  1.1843E+01 -1.4029E+04  1.8300E+03 -1.5910E+04  3.4312E+00  3.0484E+01  1.6449E+01  0.0000E+00
 400.000f -1.7194E+04  3.1651E+00  9.9477E+03 -4.7555E+04  1.5396E+04  7.3545E+02  0.0000E+00  1.2921E+02  0.0000E+00
  26.732s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.7580E+00

  rolling -1.3794E+04  1.1000E+01 -1.3883E+04  1.7357E+03 -1.5669E+04  3.3331E+00  3.0464E+01  1.6145E+01  0.0000E+00
 averages -1.7251E+04  2.4015E+00  1.0529E+04 -4.6176E+04  1.5256E+04  7.3788E+02  0.0000E+00  1.2103E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.0446E+00
 ------------------------------------------------------------------------------------------------------------------------
      500 -1.4179E+04  1.1216E+01 -1.4269E+04  1.9871E+03 -1.6308E+04  3.7573E+00  3.1162E+01  1.6979E+01  0.0000E+00
 500.000f -1.7091E+04  2.4354E+00  8.9003E+03 -4.9865E+04  1.5528E+04  7.7296E+02  0.0000E+00  1.4927E+02  0.0000E+00
  30.566s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.2507E+00

  rolling -1.4072E+04  1.0795E+01 -1.4159E+04  1.9113E+03 -1.6122E+04  3.6046E+00  3.0738E+01  1.6668E+01  0.0000E+00
 averages -1.7158E+04  2.8966E+00  9.4105E+03 -4.8752E+04  1.5466E+04  7.5141E+02  0.0000E+00  1.3814E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.5039E+00
 ------------------------------------------------------------------------------------------------------------------------
      600 -1.4360E+04  1.1041E+01 -1.4449E+04  2.0771E+03 -1.6578E+04  3.3642E+00  3.1084E+01  1.7465E+01  0.0000E+00
 600.000f -1.7070E+04  2.4584E+00  8.2916E+03 -5.1206E+04  1.5578E+04  7.2978E+02  0.0000E+00  1.6492E+02  0.0000E+00
  34.423s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9560E+00

  rolling -1.4277E+04  1.0626E+01 -1.4362E+04  2.0425E+03 -1.6457E+04  3.6646E+00  3.1106E+01  1.7188E+01  0.0000E+00
 averages -1.7063E+04  2.3426E+00  8.5124E+03 -5.0681E+04  1.5575E+04  7.5298E+02  0.0000E+00  1.5883E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.0663E+00
 ------------------------------------------------------------------------------------------------------------------------
      700 -1.4506E+04  1.0853E+01 -1.4594E+04  2.1225E+03 -1.6769E+04  3.7472E+00  3.1533E+01  1.7049E+01  0.0000E+00
 700.000f -1.7125E+04  2.1264E+00  8.0141E+03 -5.1972E+04  1.5512E+04  7.8828E+02  0.0000E+00  1.8176E+02  0.0000E+00
  38.292s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8213E+00

  rolling -1.4441E+04  1.0518E+01 -1.4525E+04  2.0980E+03 -1.6676E+04  3.5634E+00  3.1336E+01  1.7250E+01  0.0000E+00
 averages -1.7121E+04  2.0979E+00  8.1957E+03 -5.1558E+04  1.5536E+04  7.6751E+02  0.0000E+00  1.7473E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9122E+00
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      800 -1.4642E+04  1.0676E+01 -1.4728E+04  2.1716E+03 -1.6953E+04  4.0348E+00  3.1261E+01  1.7346E+01  0.0000E+00
 800.000f -1.7100E+04  2.5813E+00  7.5260E+03 -5.2791E+04  1.5394E+04  8.1275E+02  0.0000E+00  1.9273E+02  0.0000E+00
  42.177s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5869E+00

  rolling -1.4573E+04  1.0448E+01 -1.4657E+04  2.1440E+03 -1.6853E+04  3.8804E+00  3.1030E+01  1.7233E+01  0.0000E+00
 averages -1.7138E+04  2.0277E+00  7.8489E+03 -5.2332E+04  1.5478E+04  8.0403E+02  0.0000E+00  1.8773E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7438E+00
 ------------------------------------------------------------------------------------------------------------------------
      900 -1.4752E+04  1.0624E+01 -1.4838E+04  2.1985E+03 -1.7090E+04  4.0449E+00  3.1530E+01  1.7849E+01  0.0000E+00
 900.000f -1.7139E+04  2.4399E+00  7.3129E+03 -5.3252E+04  1.5332E+04  8.2726E+02  0.0000E+00  1.9609E+02  0.0000E+00
  46.048s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4831E+00

  rolling -1.4701E+04  1.0368E+01 -1.4785E+04  2.1888E+03 -1.7026E+04  3.9334E+00  3.1280E+01  1.7645E+01  0.0000E+00
 averages -1.7102E+04  2.3995E+00  7.3531E+03 -5.3075E+04  1.5364E+04  7.9282E+02  0.0000E+00  1.9517E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5045E+00
 ------------------------------------------------------------------------------------------------------------------------
     1000 -1.4828E+04  1.0596E+01 -1.4913E+04  2.2435E+03 -1.7214E+04  3.7325E+00  3.2908E+01  2.0490E+01  0.0000E+00
   1.000p -1.7004E+04  2.2387E+00  6.6835E+03 -5.3989E+04  1.5271E+04  7.1892E+02  0.0000E+00  2.0485E+02  0.0000E+00
  49.903s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1764E+00

  rolling -1.4786E+04  1.0320E+01 -1.4870E+04  2.2173E+03 -1.7142E+04  3.9754E+00  3.2371E+01  1.9111E+01  0.0000E+00
 averages -1.7094E+04  2.2882E+00  7.0733E+03 -5.3572E+04  1.5313E+04  8.0592E+02  0.0000E+00  2.0192E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.3684E+00
 ------------------------------------------------------------------------------------------------------------------------
     1100 -1.4907E+04  1.0484E+01 -1.4991E+04  2.2622E+03 -1.7312E+04  4.3122E+00  3.3428E+01  2.0694E+01  0.0000E+00
   1.100p -1.7079E+04  2.8372E+00  6.6630E+03 -5.4275E+04  1.5169E+04  8.4512E+02  0.0000E+00  2.1213E+02  0.0000E+00
  53.845s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1695E+00

  rolling -1.4873E+04  1.0320E+01 -1.4956E+04  2.2518E+03 -1.7266E+04  3.9556E+00  3.2896E+01  2.0852E+01  0.0000E+00
 averages -1.7046E+04  2.4664E+00  6.6672E+03 -5.4114E+04  1.5209E+04  7.6457E+02  0.0000E+00  2.0883E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1715E+00
 ------------------------------------------------------------------------------------------------------------------------
     1200 -1.4982E+04  1.0376E+01 -1.5066E+04  2.3056E+03 -1.7431E+04  4.1934E+00  3.3409E+01  2.1929E+01  0.0000E+00
   1.200p -1.6970E+04  2.2793E+00  6.1143E+03 -5.4934E+04  1.5023E+04  8.2746E+02  0.0000E+00  2.1790E+02  0.0000E+00
  57.691s  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9014E+00

  rolling -1.4946E+04  1.0274E+01 -1.5029E+04  2.2853E+03 -1.7373E+04  4.2671E+00  3.3372E+01  2.1295E+01  0.0000E+00
 averages -1.7017E+04  2.7126E+00  6.3590E+03 -5.4631E+04  1.5101E+04  8.2226E+02  0.0000E+00  2.1439E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.0228E+00
 ------------------------------------------------------------------------------------------------------------------------
     1300 -1.5034E+04  1.0493E+01 -1.5119E+04  2.2846E+03 -1.7468E+04  4.7239E+00  3.5439E+01  2.4070E+01  0.0000E+00
   1.300p -1.7068E+04  2.4930E+00  6.2508E+03 -5.4697E+04  1.4836E+04  8.7248E+02  0.0000E+00  2.1438E+02  0.0000E+00
   1.025m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9677E+00

  rolling -1.5013E+04  1.0256E+01 -1.5095E+04  2.2957E+03 -1.7453E+04  4.6756E+00  3.4384E+01  2.3339E+01  0.0000E+00
 averages -1.7022E+04  2.2192E+00  6.1779E+03 -5.4830E+04  1.4923E+04  8.6415E+02  0.0000E+00  2.1487E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9331E+00
 ------------------------------------------------------------------------------------------------------------------------
     1400 -1.5097E+04  1.0506E+01 -1.5182E+04  2.2750E+03 -1.7525E+04  5.5393E+00  3.8301E+01  2.4750E+01  0.0000E+00
   1.400p -1.7115E+04  2.5169E+00  6.2029E+03 -5.4623E+04  1.4553E+04  9.6221E+02  0.0000E+00  2.2010E+02  0.0000E+00
   1.090m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9443E+00

  rolling -1.5078E+04  1.0260E+01 -1.5161E+04  2.2816E+03 -1.7508E+04  4.6969E+00  3.6411E+01  2.4223E+01  0.0000E+00
 averages -1.7074E+04  2.3521E+00  6.1350E+03 -5.4690E+04  1.4667E+04  8.7362E+02  0.0000E+00  2.1903E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9126E+00
 ------------------------------------------------------------------------------------------------------------------------
     1500 -1.5187E+04  1.0448E+01 -1.5271E+04  2.2973E+03 -1.7639E+04  5.7317E+00  3.9254E+01  2.5736E+01  0.0000E+00
   1.500p -1.7017E+04  2.6046E+00  5.6403E+03 -5.4979E+04  1.4144E+04  9.8482E+02  0.0000E+00  2.2524E+02  0.0000E+00
   1.155m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.6714E+00

  rolling -1.5145E+04  1.0294E+01 -1.5228E+04  2.2807E+03 -1.7579E+04  5.9148E+00  3.9378E+01  2.5376E+01  0.0000E+00
 averages -1.7085E+04  2.7984E+00  5.9637E+03 -5.4732E+04  1.4317E+04  1.0024E+03  0.0000E+00  2.2403E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8306E+00
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1600 -1.5243E+04  1.0612E+01 -1.5329E+04  2.3127E+03 -1.7716E+04  6.0431E+00  4.1887E+01  2.6419E+01  0.0000E+00
   1.600p -1.6944E+04  4.2209E+00  5.2423E+03 -5.5236E+04  1.3839E+04  1.0003E+03  0.0000E+00  2.4105E+02  0.0000E+00
   1.219m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4823E+00

  rolling -1.5212E+04  1.0298E+01 -1.5295E+04  2.3082E+03 -1.7676E+04  5.6481E+00  4.0366E+01  2.6374E+01  0.0000E+00
 averages -1.6972E+04  3.1400E+00  5.4218E+03 -5.5156E+04  1.4032E+04  9.7806E+02  0.0000E+00  2.3602E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5682E+00
 ------------------------------------------------------------------------------------------------------------------------
     1700 -1.5312E+04  1.0550E+01 -1.5397E+04  2.3219E+03 -1.7796E+04  6.1955E+00  4.4628E+01  2.6289E+01  0.0000E+00
   1.700p -1.6893E+04  3.9286E+00  4.8849E+03 -5.5403E+04  1.3534E+04  1.0032E+03  0.0000E+00  2.3504E+02  0.0000E+00
   1.284m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3079E+00

  rolling -1.5275E+04  1.0335E+01 -1.5358E+04  2.3172E+03 -1.7752E+04  6.0985E+00  4.3187E+01  2.7118E+01  0.0000E+00
 averages -1.6911E+04  3.9599E+00  5.0458E+03 -5.5320E+04  1.3687E+04  9.9675E+02  0.0000E+00  2.3972E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3880E+00
 ------------------------------------------------------------------------------------------------------------------------
     1800 -1.5374E+04  1.0491E+01 -1.5458E+04  2.3362E+03 -1.7869E+04  5.9475E+00  4.5111E+01  2.3521E+01  0.0000E+00
   1.800p -1.6856E+04  3.3586E+00  4.5896E+03 -5.5652E+04  1.3376E+04  9.5537E+02  0.0000E+00  2.3675E+02  0.0000E+00
   1.348m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1627E+00

  rolling -1.5339E+04  1.0302E+01 -1.5422E+04  2.3268E+03 -1.7825E+04  6.5015E+00  4.5394E+01  2.4838E+01  0.0000E+00
 averages -1.6900E+04  3.7509E+00  4.8212E+03 -5.5503E+04  1.3488E+04  1.0111E+03  0.0000E+00  2.3831E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2782E+00
 ------------------------------------------------------------------------------------------------------------------------
     1900 -1.5427E+04  1.0401E+01 -1.5510E+04  2.3624E+03 -1.7951E+04  7.2613E+00  4.6342E+01  2.4510E+01  0.0000E+00
   1.900p -1.6859E+04  3.4322E+00  4.4392E+03 -5.5984E+04  1.3225E+04  1.0895E+03  0.0000E+00  2.4870E+02  0.0000E+00
   1.413m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0905E+00

  rolling -1.5410E+04  1.0251E+01 -1.5492E+04  2.3501E+03 -1.7918E+04  6.3476E+00  4.5404E+01  2.3777E+01  0.0000E+00
 averages -1.6862E+04  3.1870E+00  4.4992E+03 -5.5831E+04  1.3299E+04  1.0023E+03  0.0000E+00  2.4093E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1199E+00
 ------------------------------------------------------------------------------------------------------------------------
     2000 -1.5456E+04  1.0443E+01 -1.5540E+04  2.3708E+03 -1.7994E+04  8.2487E+00  4.9678E+01  2.5438E+01  0.0000E+00
   2.000p -1.6833E+04  3.2221E+00  4.2757E+03 -5.6123E+04  1.3033E+04  1.1610E+03  0.0000E+00  2.5636E+02  0.0000E+00
   1.477m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0098E+00

  rolling -1.5445E+04  1.0220E+01 -1.5528E+04  2.3609E+03 -1.7969E+04  7.4495E+00  4.7566E+01  2.5347E+01  0.0000E+00
 averages -1.6877E+04  3.1525E+00  4.4354E+03 -5.5968E+04  1.3129E+04  1.1199E+03  0.0000E+00  2.5431E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0890E+00
 ------------------------------------------------------------------------------------------------------------------------


 switching off temperature scaling at step   2000


 ------------------------------------------------------------------------------------------------------------------------
     2100 -1.5400E+04  1.9551E+01 -1.5558E+04  2.3898E+03 -1.8036E+04  1.0771E+01  5.3892E+01  2.3645E+01  0.0000E+00
   2.100p -1.6637E+04  4.7862E+00  3.9908E+03 -5.6393E+04  1.2837E+04  1.2921E+03  0.0000E+00  2.5656E+02  0.0000E+00
   1.542m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8055E+00

  rolling -1.5443E+04  1.4852E+01 -1.5563E+04  2.3830E+03 -1.8031E+04  9.3310E+00  5.1691E+01  2.4388E+01  0.0000E+00
 averages -1.6742E+04  3.9671E+00  4.1080E+03 -5.6287E+04  1.2929E+04  1.2070E+03  0.0000E+00  2.5283E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8964E+00
 ------------------------------------------------------------------------------------------------------------------------
     2200 -1.5371E+04  2.7166E+01 -1.5590E+04  2.3967E+03 -1.8088E+04  1.0719E+01  6.4935E+01  2.5346E+01  0.0000E+00
   2.200p -1.6375E+04  7.4345E+00  3.3945E+03 -5.6527E+04  1.2420E+04  1.2574E+03  0.0000E+00  2.5146E+02  0.0000E+00
   1.604m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4653E+00

  rolling -1.5379E+04  2.3747E+01 -1.5570E+04  2.3926E+03 -1.8058E+04  1.0629E+01  5.9305E+01  2.5426E+01  0.0000E+00
 averages -1.6482E+04  6.2315E+00  3.6447E+03 -5.6479E+04  1.2636E+04  1.2719E+03  0.0000E+00  2.5020E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6094E+00
 ------------------------------------------------------------------------------------------------------------------------
     2300 -1.5322E+04  3.4840E+01 -1.5603E+04  2.3987E+03 -1.8105E+04  1.1298E+01  6.2004E+01  2.9716E+01  0.0000E+00
   2.300p -1.6117E+04  1.1281E+01  2.8625E+03 -5.6544E+04  1.1923E+04  1.2772E+03  0.0000E+00  2.4875E+02  0.0000E+00
   1.666m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1602E+00

  rolling -1.5346E+04  3.0964E+01 -1.5596E+04  2.3978E+03 -1.8095E+04  1.1420E+01  6.3694E+01  2.6720E+01  0.0000E+00
 averages -1.6251E+04  9.6239E+00  3.1412E+03 -5.6526E+04  1.2155E+04  1.2717E+03  0.0000E+00  2.5797E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.3202E+00
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2400 -1.5268E+04  4.3374E+01 -1.5618E+04  2.3983E+03 -1.8122E+04  1.2069E+01  6.4289E+01  2.9754E+01  0.0000E+00
   2.400p -1.5893E+04  1.6353E+01  2.4508E+03 -5.6499E+04  1.1437E+04  1.3520E+03  0.0000E+00  2.5797E+02  0.0000E+00
   1.729m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.1137E-01

  rolling -1.5285E+04  3.8409E+01 -1.5594E+04  2.4073E+03 -1.8109E+04  1.2344E+01  6.2784E+01  3.2557E+01  0.0000E+00
 averages -1.5984E+04  1.3485E+01  2.6158E+03 -5.6628E+04  1.1723E+04  1.3315E+03  0.0000E+00  2.5585E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0202E+00
 ------------------------------------------------------------------------------------------------------------------------
     2500 -1.5236E+04  4.8059E+01 -1.5623E+04  2.3147E+03 -1.8050E+04  1.4152E+01  6.5922E+01  3.2395E+01  0.0000E+00
   2.500p -1.5966E+04  1.8949E+01  2.8251E+03 -5.5326E+04  1.0884E+04  1.4508E+03  0.0000E+00  2.3546E+02  0.0000E+00
   1.792m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0661E+00

  rolling -1.5251E+04  4.4968E+01 -1.5613E+04  2.3540E+03 -1.8076E+04  1.1965E+01  6.5265E+01  3.1120E+01  0.0000E+00
 averages -1.5937E+04  1.6414E+01  2.6609E+03 -5.5864E+04  1.1174E+04  1.3640E+03  0.0000E+00  2.4947E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0013E+00
 ------------------------------------------------------------------------------------------------------------------------
     2600 -1.5200E+04  5.5893E+01 -1.5650E+04  2.3194E+03 -1.8094E+04  1.4310E+01  7.4667E+01  3.5670E+01  0.0000E+00
   2.600p -1.5607E+04  2.2275E+01  1.9555E+03 -5.5361E+04  1.0119E+04  1.4823E+03  0.0000E+00  2.3306E+02  0.0000E+00
   1.855m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.9372E-01

  rolling -1.5219E+04  5.1322E+01 -1.5633E+04  2.3133E+03 -1.8064E+04  1.3541E+01  6.9798E+01  3.4275E+01  0.0000E+00
 averages -1.5780E+04  2.0058E+01  2.3594E+03 -5.5283E+04  1.0485E+04  1.4236E+03  0.0000E+00  2.3058E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.1800E-01
 ------------------------------------------------------------------------------------------------------------------------
     2700 -1.5130E+04  6.5156E+01 -1.5655E+04  2.3128E+03 -1.8103E+04  1.5684E+01  7.4665E+01  4.4910E+01  0.0000E+00
   2.700p -1.5214E+04  2.5107E+01  1.1148E+03 -5.5217E+04  9.3523E+03  1.4811E+03  0.0000E+00  2.2290E+02  0.0000E+00
   1.918m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2237E-01

  rolling -1.5173E+04  6.0615E+01 -1.5662E+04  2.3277E+03 -1.8121E+04  1.6268E+01  7.5197E+01  4.0299E+01  0.0000E+00
 averages -1.5410E+04  2.4348E+01  1.5052E+03 -5.5469E+04  9.7471E+03  1.5611E+03  0.0000E+00  2.2605E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4510E-01
 ------------------------------------------------------------------------------------------------------------------------
     2800 -1.5069E+04  7.1477E+01 -1.5645E+04  2.3018E+03 -1.8087E+04  1.6816E+01  7.6786E+01  4.6567E+01  0.0000E+00
   2.800p -1.5050E+04  3.1982E+01  8.5589E+02 -5.4971E+04  8.6744E+03  1.7283E+03  0.0000E+00  2.2726E+02  0.0000E+00
   1.980m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8291E-02

  rolling -1.5087E+04  6.8137E+01 -1.5635E+04  2.3013E+03 -1.8079E+04  1.7988E+01  7.7169E+01  4.7162E+01  0.0000E+00
 averages -1.5156E+04  2.8522E+01  1.0955E+03 -5.5023E+04  9.0534E+03  1.6456E+03  0.0000E+00  2.2267E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0194E-01
 ------------------------------------------------------------------------------------------------------------------------
     2900 -1.5047E+04  7.9770E+01 -1.5690E+04  2.3001E+03 -1.8143E+04  1.8287E+01  8.2338E+01  5.2235E+01  0.0000E+00
   2.900p -1.4785E+04  3.4853E+01  2.4083E+02 -5.4925E+04  7.9291E+03  1.8552E+03  0.0000E+00  2.1161E+02  0.0000E+00
   2.043m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8213E-01

  rolling -1.5063E+04  7.4953E+01 -1.5667E+04  2.3018E+03 -1.8116E+04  1.6696E+01  8.2815E+01  4.8012E+01  0.0000E+00
 averages -1.4865E+04  3.2912E+01  3.6724E+02 -5.4971E+04  8.2782E+03  1.6777E+03  0.0000E+00  2.1859E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8990E-01
 ------------------------------------------------------------------------------------------------------------------------
     3000 -1.5020E+04  9.3631E+01 -1.5775E+04  2.2493E+03 -1.8175E+04  1.7138E+01  7.9571E+01  5.4084E+01  0.0000E+00
   3.000p -1.4400E+04  4.4739E+01 -6.8439E+02 -5.4132E+04  6.5224E+03  1.7534E+03  0.0000E+00  1.9226E+02  0.0000E+00
   2.105m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.0514E-01

  rolling -1.5033E+04  8.4687E+01 -1.5716E+04  2.2677E+03 -1.8133E+04  1.7677E+01  8.1354E+01  5.1062E+01  0.0000E+00
 averages -1.4616E+04  3.9262E+01 -1.8050E+02 -5.4431E+04  7.2965E+03  1.7315E+03  0.0000E+00  1.9982E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.0970E-01
 ------------------------------------------------------------------------------------------------------------------------
     3100 -1.4941E+04  1.1367E+02 -1.5857E+04  2.2417E+03 -1.8270E+04  2.3115E+01  8.4249E+01  6.3815E+01  0.0000E+00
   3.100p -1.3890E+04  5.3930E+01 -1.7245E+03 -5.3850E+04  4.9747E+03  1.9736E+03  0.0000E+00  1.9895E+02  0.0000E+00
   2.170m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.5350E+00

  rolling -1.4982E+04  1.0224E+02 -1.5806E+04  2.2872E+03 -1.8245E+04  1.7454E+01  7.7098E+01  5.7312E+01  0.0000E+00
 averages -1.3968E+04  4.9066E+01 -1.7600E+03 -5.4546E+04  5.7674E+03  1.7740E+03  0.0000E+00  1.9419E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.4802E+00
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3200 -1.4882E+04  1.2958E+02 -1.5926E+04  2.1862E+03 -1.8304E+04  2.5750E+01  9.9236E+01  6.6650E+01  0.0000E+00
   3.200p -1.3479E+04  6.5831E+01 -2.6113E+03 -5.2953E+04  3.2439E+03  2.1528E+03  0.0000E+00  1.6451E+02  0.0000E+00
   2.233m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0481E+00

  rolling -1.4909E+04  1.2302E+02 -1.5900E+04  2.1875E+03 -1.8272E+04  2.3767E+01  9.2845E+01  6.7640E+01  0.0000E+00
 averages -1.3744E+04  6.0846E+01 -1.9642E+03 -5.3075E+04  4.1071E+03  2.0235E+03  0.0000E+00  1.8120E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6998E+00
 ------------------------------------------------------------------------------------------------------------------------
     3300 -1.4840E+04  1.4732E+02 -1.6027E+04  2.0114E+03 -1.8248E+04  2.9031E+01  1.0623E+02  7.4718E+01  0.0000E+00
   3.300p -1.3213E+04  7.8885E+01 -3.0930E+03 -5.0447E+04  7.7648E+02  2.2769E+03  0.0000E+00  1.9669E+02  0.0000E+00
   2.297m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3742E+00

  rolling -1.4858E+04  1.3876E+02 -1.5976E+04  2.1108E+03 -1.8295E+04  2.8438E+01  1.0696E+02  7.2872E+01  0.0000E+00
 averages -1.3340E+04  7.3661E+01 -2.8656E+03 -5.1873E+04  2.0631E+03  2.2759E+03  0.0000E+00  1.8836E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2154E+00
 ------------------------------------------------------------------------------------------------------------------------
     3400 -1.4767E+04  1.6908E+02 -1.6129E+04  1.9444E+03 -1.8308E+04  3.1168E+01  1.2279E+02  8.1199E+01  0.0000E+00
   3.400p -1.2681E+04  9.6269E+01 -4.2484E+03 -4.9395E+04 -1.4452E+03  2.4056E+03  0.0000E+00  2.0039E+02  0.0000E+00
   2.360m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.0440E+00

  rolling -1.4797E+04  1.5553E+02 -1.6050E+04  1.9566E+03 -1.8229E+04  3.1248E+01  1.1542E+02  7.5341E+01  0.0000E+00
 averages -1.3032E+04  8.7532E+01 -3.4413E+03 -4.9615E+04 -2.6855E+02  2.3418E+03  0.0000E+00  1.8087E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5768E+00
 ------------------------------------------------------------------------------------------------------------------------
     3500 -1.4804E+04  1.9197E+02 -1.6351E+04  1.9688E+03 -1.8556E+04  3.2138E+01  1.2745E+02  7.6095E+01  0.0000E+00
   3.500p -1.1759E+04  1.1674E+02 -6.9109E+03 -4.9619E+04 -4.0620E+03  2.4717E+03  0.0000E+00  2.1593E+02  0.0000E+00
   2.423m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4447E+00

  rolling -1.4790E+04  1.8386E+02 -1.6271E+04  1.9717E+03 -1.8483E+04  3.6298E+01  1.2507E+02  7.8649E+01  0.0000E+00
 averages -1.2230E+04  1.0609E+02 -5.5062E+03 -4.9714E+04 -2.6831E+03  2.5228E+03  0.0000E+00  2.1161E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7363E+00
 ------------------------------------------------------------------------------------------------------------------------
     3600 -1.4907E+04  2.1287E+02 -1.6622E+04  1.7595E+03 -1.8614E+04  3.3750E+01  1.2260E+02  7.5896E+01  0.0000E+00
   3.600p -1.1707E+04  1.3436E+02 -7.1690E+03 -4.6534E+04 -7.0240E+03  2.4924E+03  0.0000E+00  2.4185E+02  0.0000E+00
   2.487m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6704E+00

  rolling -1.4853E+04  2.0317E+02 -1.6490E+04  1.8369E+03 -1.8561E+04  3.0915E+01  1.2370E+02  7.9568E+01  0.0000E+00
 averages -1.1712E+04  1.2685E+02 -7.0908E+03 -4.7740E+04 -5.6851E+03  2.3298E+03  0.0000E+00  2.3023E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.5835E+00
 ------------------------------------------------------------------------------------------------------------------------
     3700 -1.4939E+04  2.3146E+02 -1.6804E+04  1.6701E+03 -1.8711E+04  2.5901E+01  1.3288E+02  7.8176E+01  0.0000E+00
   3.700p -1.1443E+04  1.4732E+02 -7.8539E+03 -4.5150E+04 -8.5180E+03  1.9756E+03  0.0000E+00  2.5044E+02  0.0000E+00
   2.551m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1025E+00

  rolling -1.4928E+04  2.2007E+02 -1.6701E+04  1.6982E+03 -1.8635E+04  3.1628E+01  1.2758E+02  7.6088E+01  0.0000E+00
 averages -1.1681E+04  1.3921E+02 -7.2298E+03 -4.5594E+04 -7.9090E+03  2.4691E+03  0.0000E+00  2.3849E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7388E+00
 ------------------------------------------------------------------------------------------------------------------------
     3800 -1.4996E+04  2.4066E+02 -1.6935E+04  1.6540E+03 -1.8855E+04  4.2116E+01  1.3135E+02  9.2543E+01  0.0000E+00
   3.800p -1.1590E+04  1.5220E+02 -7.4704E+03 -4.4682E+04 -9.5269E+03  2.7807E+03  0.0000E+00  2.6199E+02  0.0000E+00
   2.614m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.9704E+00

  rolling -1.4961E+04  2.3531E+02 -1.6857E+04  1.6966E+03 -1.8802E+04  3.0315E+01  1.3302E+02  8.5112E+01  0.0000E+00
 averages -1.1282E+04  1.4969E+02 -8.3577E+03 -4.5404E+04 -9.1579E+03  2.2518E+03  0.0000E+00  2.5520E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.3691E+00
 ------------------------------------------------------------------------------------------------------------------------
     3900 -1.4897E+04  2.4386E+02 -1.6862E+04  1.6201E+03 -1.8746E+04  4.0224E+01  1.3978E+02  8.3799E+01  0.0000E+00
   3.900p -1.1577E+04  1.5612E+02 -7.1916E+03 -4.4190E+04 -9.7771E+03  2.7981E+03  0.0000E+00  2.5452E+02  0.0000E+00
   2.677m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.8456E+00

  rolling -1.4908E+04  2.4412E+02 -1.6875E+04  1.6082E+03 -1.8760E+04  4.4480E+01  1.4499E+02  8.7177E+01  0.0000E+00
 averages -1.1711E+04  1.5406E+02 -6.8044E+03 -4.3993E+04 -9.7148E+03  2.9262E+03  0.0000E+00  2.6946E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6668E+00
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4000 -1.4853E+04  2.4036E+02 -1.6790E+04  1.6459E+03 -1.8689E+04  2.7281E+01  1.3619E+02  9.0570E+01  0.0000E+00
   4.000p -1.1348E+04  1.6496E+02 -7.8668E+03 -4.4372E+04 -9.7209E+03  2.0832E+03  0.0000E+00  2.5783E+02  0.0000E+00
   2.740m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1147E+00

  rolling -1.4821E+04  2.4075E+02 -1.6761E+04  1.6434E+03 -1.8658E+04  3.2702E+01  1.3503E+02  8.6117E+01  0.0000E+00
 averages -1.1397E+04  1.5985E+02 -7.5806E+03 -4.4430E+04 -9.6438E+03  2.4850E+03  0.0000E+00  2.3141E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.9970E+00
 ------------------------------------------------------------------------------------------------------------------------
     4100 -1.5117E+04  2.3890E+02 -1.7042E+04  1.6653E+03 -1.8960E+04  2.3470E+01  1.3148E+02  9.7556E+01  0.0000E+00
   4.100p -1.1437E+04  1.6784E+02 -8.4375E+03 -4.4580E+04 -1.0484E+04  2.1209E+03  0.0000E+00  3.0591E+02  0.0000E+00
   2.805m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.3705E+00

  rolling -1.4956E+04  2.3846E+02 -1.6878E+04  1.6947E+03 -1.8822E+04  2.8066E+01  1.2646E+02  9.4974E+01  0.0000E+00
 averages -1.1321E+04  1.6237E+02 -8.2709E+03 -4.5014E+04 -9.9761E+03  2.2779E+03  0.0000E+00  2.8881E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.3058E+00
 ------------------------------------------------------------------------------------------------------------------------
     4200 -1.5244E+04  2.3890E+02 -1.7169E+04  1.6413E+03 -1.9065E+04  3.0529E+01  1.4234E+02  8.1740E+01  0.0000E+00
   4.200p -1.1744E+04  1.7061E+02 -7.9180E+03 -4.4115E+04 -1.0695E+04  2.3213E+03  0.0000E+00  3.1432E+02  0.0000E+00
   2.869m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1077E+00

  rolling -1.5168E+04  2.4042E+02 -1.7105E+04  1.6347E+03 -1.8995E+04  2.6138E+01  1.3315E+02  9.5826E+01  0.0000E+00
 averages -1.1611E+04  1.7109E+02 -8.0684E+03 -4.4113E+04 -1.0562E+04  2.1256E+03  0.0000E+00  3.1131E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1910E+00
 ------------------------------------------------------------------------------------------------------------------------
     4300 -1.5306E+04  2.3633E+02 -1.7210E+04  1.6242E+03 -1.9105E+04  4.2012E+01  1.4803E+02  8.0538E+01  0.0000E+00
   4.300p -1.2061E+04  1.7540E+02 -7.2301E+03 -4.3836E+04 -1.0813E+04  2.9050E+03  0.0000E+00  2.9392E+02  0.0000E+00
   2.932m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7356E+00

  rolling -1.5277E+04  2.3739E+02 -1.7190E+04  1.6494E+03 -1.9102E+04  3.4296E+01  1.4391E+02  8.4001E+01  0.0000E+00
 averages -1.1893E+04  1.7390E+02 -7.6218E+03 -4.4169E+04 -1.0767E+04  2.6713E+03  0.0000E+00  3.1513E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.9399E+00
 ------------------------------------------------------------------------------------------------------------------------
     4400 -1.5365E+04  2.3322E+02 -1.7245E+04  1.7047E+03 -1.9211E+04  3.6158E+01  1.4019E+02  8.5863E+01  0.0000E+00
   4.400p -1.1858E+04  1.8074E+02 -8.1070E+03 -4.5008E+04 -1.0824E+04  2.8253E+03  0.0000E+00  2.9157E+02  0.0000E+00
   2.995m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1185E+00

  rolling -1.5335E+04  2.3655E+02 -1.7241E+04  1.5995E+03 -1.9107E+04  3.5844E+01  1.4420E+02  8.6542E+01  0.0000E+00
 averages -1.2101E+04  1.7503E+02 -7.1922E+03 -4.3569E+04 -1.0867E+04  2.6333E+03  0.0000E+00  3.1478E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7203E+00
 ------------------------------------------------------------------------------------------------------------------------
     4500 -1.5490E+04  2.3404E+02 -1.7376E+04  1.5746E+03 -1.9235E+04  5.0166E+01  1.4971E+02  8.4988E+01  0.0000E+00
   4.500p -1.2498E+04  1.7404E+02 -6.4994E+03 -4.3279E+04 -1.1221E+04  3.1821E+03  0.0000E+00  3.3070E+02  0.0000E+00
   3.058m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.3671E+00

  rolling -1.5421E+04  2.3456E+02 -1.7311E+04  1.6247E+03 -1.9213E+04  4.2925E+01  1.4854E+02  8.5904E+01  0.0000E+00
 averages -1.2148E+04  1.7669E+02 -7.3524E+03 -4.3979E+04 -1.1061E+04  2.8890E+03  0.0000E+00  3.1156E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7766E+00
 ------------------------------------------------------------------------------------------------------------------------
     4600 -1.5576E+04  2.3133E+02 -1.7440E+04  1.6877E+03 -1.9409E+04  4.0589E+01  1.5114E+02  9.0323E+01  0.0000E+00
   4.600p -1.2066E+04  1.7839E+02 -8.1265E+03 -4.4897E+04 -1.1325E+04  2.8538E+03  0.0000E+00  2.8363E+02  0.0000E+00
   3.121m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1217E+00

  rolling -1.5529E+04  2.3139E+02 -1.7393E+04  1.6416E+03 -1.9337E+04  4.8882E+01  1.6313E+02  9.0006E+01  0.0000E+00
 averages -1.2288E+04  1.7782E+02 -7.3164E+03 -4.4211E+04 -1.1277E+04  3.1247E+03  0.0000E+00  3.2075E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7301E+00
 ------------------------------------------------------------------------------------------------------------------------
     4700 -1.5478E+04  2.2905E+02 -1.7324E+04  1.6526E+03 -1.9229E+04  3.4858E+01  1.3429E+02  8.3829E+01  0.0000E+00
   4.700p -1.2273E+04  1.7970E+02 -7.2614E+03 -4.4425E+04 -1.0828E+04  2.7997E+03  0.0000E+00  2.9919E+02  0.0000E+00
   3.184m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6782E+00

  rolling -1.5585E+04  2.2842E+02 -1.7425E+04  1.6809E+03 -1.9371E+04  3.5752E+01  1.4486E+02  8.4383E+01  0.0000E+00
 averages -1.2100E+04  1.7771E+02 -8.0945E+03 -4.4808E+04 -1.1157E+04  2.6115E+03  0.0000E+00  3.0443E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.0857E+00
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4800 -1.5700E+04  2.2563E+02 -1.7518E+04  1.6799E+03 -1.9461E+04  5.1256E+01  1.5302E+02  5.8895E+01  0.0000E+00
   4.800p -1.2346E+04  1.7671E+02 -7.7387E+03 -4.4835E+04 -1.1168E+04  2.8971E+03  0.0000E+00  2.7265E+02  0.0000E+00
   3.247m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.8945E+00

  rolling -1.5573E+04  2.2886E+02 -1.7417E+04  1.6666E+03 -1.9345E+04  4.3343E+01  1.4803E+02  7.0560E+01  0.0000E+00
 averages -1.2399E+04  1.7776E+02 -7.1549E+03 -4.4611E+04 -1.0824E+04  2.9147E+03  0.0000E+00  2.8581E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6319E+00
 ------------------------------------------------------------------------------------------------------------------------
     4900 -1.5786E+04  2.2804E+02 -1.7623E+04  1.6400E+03 -1.9534E+04  4.6702E+01  1.5738E+02  6.6738E+01  0.0000E+00
   4.900p -1.2639E+04  1.8059E+02 -7.1087E+03 -4.4385E+04 -1.1261E+04  2.9907E+03  0.0000E+00  3.0558E+02  0.0000E+00
   3.310m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.5928E+00

  rolling -1.5738E+04  2.2553E+02 -1.7555E+04  1.6356E+03 -1.9462E+04  4.9880E+01  1.5438E+02  6.7080E+01  0.0000E+00
 averages -1.2662E+04  1.7736E+02 -6.9118E+03 -4.4261E+04 -1.1163E+04  3.0876E+03  0.0000E+00  2.9573E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4890E+00
 ------------------------------------------------------------------------------------------------------------------------
     5000 -1.5849E+04  2.1973E+02 -1.7620E+04  1.7419E+03 -1.9620E+04  4.0154E+01  1.4674E+02  7.2015E+01  0.0000E+00
   5.000p -1.2245E+04  1.7434E+02 -8.5686E+03 -4.5758E+04 -1.1241E+04  2.5531E+03  0.0000E+00  3.0021E+02  0.0000E+00
   3.372m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.2605E+00

  rolling -1.5829E+04  2.2319E+02 -1.7627E+04  1.6832E+03 -1.9575E+04  4.0041E+01  1.5224E+02  7.2256E+01  0.0000E+00
 averages -1.2458E+04  1.7580E+02 -7.8230E+03 -4.4938E+04 -1.1304E+04  2.7114E+03  0.0000E+00  2.9493E+02  0.0000E+00
           4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.9196E+00
 ------------------------------------------------------------------------------------------------------------------------


 run terminating. elapsed cpu time =   2.02342E+02, job time =   1.000h, close time =  100.00s



 run terminated after    5000 steps. final averages calculated over    3000 steps.


 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     5000 -1.5183E+04  1.5547E+02 -1.6436E+04  1.9652E+03 -1.8605E+04  2.7676E+01  1.1099E+02  6.5281E+01  0.0000E+00
   5.000p -1.3410E+04  1.0157E+02 -3.5697E+03 -4.9554E+04 -1.2202E+03  2.1644E+03  0.0000E+00  2.5294E+02  0.0000E+00
   3.374m  4.6983E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5880E+00

  r.m.s.   2.8772E+02  8.3743E+01  7.3990E+02  3.1829E+02  5.0709E+02  1.2324E+01  3.5052E+01  2.2975E+01  0.0000E+00
 fluctn.   1.7915E+03  6.7914E+01  4.4521E+03  5.1420E+03  9.5234E+03  6.0845E+02  0.0000E+00  4.4635E+01  0.0000E+00
           8.2010E-11  0.0000E+00  0.0000E+00  0.0000E+00  1.3301E-13  1.3301E-13  1.3301E-13  0.0000E+00  2.5787E+00
 ------------------------------------------------------------------------------------------------------------------------


            Approximate 3D Diffusion  coefficients (10^-9 m^2 / s)

            atom        D 
            HC         6.4040E+01
            CT         6.2162E+01
            C          5.6718E+01
            O          7.2786E+01
            N          6.4686E+01
            H          7.3769E+01
            O2         5.3525E+01
            OH         3.6687E+01
            HO         4.3428E+01
            H3         1.1996E+02
            NB         9.8761E+01
            N3         2.1968E+02
            OW         1.2760E+01
            HW         1.3041E+01


                Average pressure tensor                                       r.m.s. fluctuations 

           2.1229E+00 -6.1165E-01 -1.5881E+00                          1.7931E+00  5.0729E-01  8.4982E-01
          -6.1165E-01  1.4528E+00  1.2062E+00                          5.0729E-01  2.2597E+00  7.5274E-01
          -1.5881E+00  1.2062E+00  4.1883E+00                          8.4982E-01  7.5274E-01  3.7284E+00

            trace/3.   2.5880E+00


 sample of final configuration

      i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)       fx(i)       fy(i)       fz(i)


      1 -1.9249E+01  1.1486E+01 -5.7801E+00  5.0647E+00 -2.9516E+00  7.6568E+00  1.3903E+02 -8.5065E+02  1.3524E+02
    201  2.0096E+01  1.2108E+01  1.1689E+01  9.0290E+00  2.7511E+00 -2.9669E+00 -1.2106E+03  4.6635E+03 -1.7550E+03
    401  3.2189E-01 -1.5603E+01 -1.2053E+01 -4.8466E+00  8.0535E-01  5.9700E+00  3.6928E+03  1.7836E+02 -6.2330E+03
    601  1.1670E+01 -1.4449E+01  7.7658E+00  8.7969E+00  7.9963E-01  5.6500E+00 -1.1621E+04  5.1554E+03  1.4540E+04
    801  1.5230E+01  3.6550E+00  2.4104E-01 -3.4775E+00  1.5695E+00  4.2320E-01  6.9484E+03 -8.4130E+03 -6.5059E+03
   1001 -2.0417E+01  2.9437E+00 -1.0270E+00 -1.5655E+01  5.6843E+00 -7.0221E+00  2.4579E+03 -5.7956E+03 -1.0736E+04
   1201  4.7559E+00  3.6543E+00 -1.4137E+01  6.4715E-01 -1.0079E+00  2.5641E+00 -1.0781E+04  8.7194E+03  1.4319E+04
   1401  1.7244E+01  3.3738E+00  9.5792E+00  1.5038E+01 -9.7146E+00  7.7222E+00  8.9171E+03 -1.0296E+02 -8.0076E+03
   1601  1.1918E+01  1.3830E+00  1.3602E-01 -1.1368E+00  7.6950E+00 -1.7710E+01  2.8299E+03 -1.7547E+03 -5.7844E+03
   1801  3.3873E+00 -3.5718E+00 -6.0906E+00  6.0054E-01 -3.1119E+00  8.7933E+00 -1.3124E+04 -3.3546E+03  9.9215E+03
   2001  4.0063E+00 -1.2823E+01 -1.1297E+01 -5.3999E+00 -1.8657E+01  7.7095E+00  1.3063E+03 -4.9977E+03 -8.5033E+03
   2201 -1.0747E+01  1.3234E+01  9.6336E+00  1.0419E+01  2.6347E+01 -2.5446E+01  3.9793E+03 -5.4744E+03 -5.1256E+03
   2401 -4.7480E+00  8.6635E+00  1.4236E+01 -5.8118E-01  4.1629E+00  9.9733E-01 -7.8811E+03  3.2312E+03  1.4941E+04
   2601 -1.6069E+01  1.5300E+01  2.6996E+00 -9.6714E+00 -5.3631E+00  7.1071E+00  7.7578E+03 -6.8739E+03 -3.8284E+03
   2801 -4.8337E+00  2.2637E+00 -9.0561E+00 -7.6712E+00 -2.5391E+01  5.9789E+00  1.8162E+03 -1.0624E+03 -1.2036E+04
   3001 -1.9725E+01 -8.0470E+00  4.4591E+00 -1.7196E+00  1.7595E+00 -1.1327E+00 -7.0882E+03  1.0205E+04  9.7192E+03
   3201 -1.0489E+01  3.0493E-01  1.2691E+01 -1.9429E+00 -3.7883E+00 -6.1770E+00  2.8148E+03  2.7989E+03 -8.4006E+03
   3401 -6.1617E+00 -1.4473E+01  9.3337E+00  8.6007E+00  2.2696E+00  4.9769E-01  2.6783E+03 -2.9412E+03 -4.7696E+03
   3601 -1.5655E+01 -8.6636E+00 -9.6363E+00  5.1662E+00 -1.0027E+00 -7.4633E+00 -6.5536E+03  1.2302E+03  1.4363E+04
   3801 -1.2028E+01 -1.3180E+01 -1.1431E+01 -4.9736E+00 -1.2209E+01  4.9738E+00  9.9139E+03 -3.6110E+03 -4.5637E+03


            RADIAL DISTRIBUTION FUNCTIONS

calculated using        300 configurations

g(r)  :HC      HC      

        r      g(r)         n(r)

    2.6750  0.000000E+00  0.000000E+00
    2.7250  0.000000E+00  0.000000E+00
    2.7750  7.326123E-03  7.092199E-05
    2.8250  7.069093E-03  1.418440E-04
    2.8750  2.730142E-02  4.255319E-04
    2.9250  1.978203E-02  6.382979E-04
    2.9750  1.274846E-02  7.801418E-04
    3.0250  2.466103E-02  1.063830E-03
    3.0750  1.073951E-01  2.340426E-03
    3.1250  1.502021E-01  4.184397E-03
    3.1750  1.231227E-01  5.744681E-03
    3.2250  1.952748E-01  8.297872E-03
    3.2750  2.629971E-01  1.184397E-02
    3.3250  1.428823E-01  1.382979E-02
    3.3750  1.584917E-01  1.609929E-02
    3.4250  1.779446E-01  1.872340E-02
    3.4750  1.728608E-01  2.134752E-02
    3.5250  2.088547E-01  2.460993E-02
    3.5750  2.560240E-01  2.872340E-02
    3.6250  2.490101E-01  3.283688E-02
    3.6750  2.422805E-01  3.695035E-02
    3.7250  3.455984E-01  4.297872E-02
    3.7750  3.008744E-01  4.836879E-02
    3.8250  2.197950E-01  5.241135E-02
    3.8750  1.690733E-01  5.560284E-02
    3.9250  3.002898E-01  6.141844E-02
    3.9750  4.427450E-01  7.021277E-02
    4.0250  4.770843E-01  7.992908E-02
    4.0750  5.062179E-01  9.049645E-02
    4.1250  6.332746E-01  1.040426E-01
    4.1750  7.250063E-01  1.199291E-01
    4.2250  8.027626E-01  1.379433E-01
    4.2750  8.026165E-01  1.563830E-01
    4.3250  8.776631E-01  1.770213E-01
    4.3750  8.901394E-01  1.984397E-01
    4.4250  8.787809E-01  2.200709E-01
    4.4750  8.789738E-01  2.421986E-01
    4.5250  1.008443E+00  2.681560E-01
    4.5750  1.051211E+00  2.958156E-01
    4.6250  9.151951E-01  3.204255E-01
    4.6750  1.055766E+00  3.494326E-01
    4.7250  1.346888E+00  3.872340E-01
    4.7750  1.138201E+00  4.198582E-01
    4.8250  8.724005E-01  4.453901E-01
    4.8750  8.474754E-01  4.707092E-01
    4.9250  1.011777E+00  5.015603E-01
    4.9750  1.246836E+00  5.403546E-01
    5.0250  1.083622E+00  5.747518E-01
    5.0750  9.419000E-01  6.052482E-01
    5.1250  9.472385E-01  6.365248E-01
    5.1750  8.257982E-01  6.643262E-01
    5.2250  5.992859E-01  6.848936E-01
    5.2750  6.670519E-01  7.082270E-01
    5.3250  5.869371E-01  7.291489E-01
    5.3750  6.326986E-01  7.521277E-01
    5.4250  6.019203E-01  7.743972E-01
    5.4750  5.947408E-01  7.968085E-01
    5.5250  4.860715E-01  8.154610E-01
    5.5750  5.590749E-01  8.373050E-01
    5.6250  5.759258E-01  8.602128E-01
    5.6750  5.570633E-01  8.827660E-01
    5.7250  7.315552E-01  9.129078E-01
    5.7750  8.491980E-01  9.485106E-01
    5.8250  9.228060E-01  9.878723E-01
    5.8750  1.016679E+00  1.031986E+00
    5.9250  7.537121E-01  1.065248E+00
    5.9750  8.896967E-01  1.105177E+00
    6.0250  8.376915E-01  1.143404E+00
    6.0750  8.086723E-01  1.180922E+00
    6.1250  6.301027E-01  1.210638E+00
    6.1750  5.533593E-01  1.237163E+00
    6.2250  5.707119E-01  1.264965E+00
    6.2750  5.100728E-01  1.290213E+00
    6.3250  5.401164E-01  1.317376E+00
    6.3750  5.483356E-01  1.345390E+00
    6.4250  4.838010E-01  1.370496E+00
    6.4750  4.830863E-01  1.395957E+00
    6.5250  3.803038E-01  1.416312E+00
    6.5750  4.071673E-01  1.438440E+00
    6.6250  4.473190E-01  1.463121E+00
    6.6750  4.102536E-01  1.486099E+00
    6.7250  5.613554E-01  1.518014E+00
    6.7750  5.457256E-01  1.549504E+00
    6.8250  4.650888E-01  1.576738E+00
    6.8750  4.034422E-01  1.600709E+00
    6.9250  4.105782E-01  1.625461E+00
    6.9750  3.792009E-01  1.648652E+00
    7.0250  5.018593E-01  1.679787E+00
    7.0750  5.015535E-01  1.711348E+00
    7.1250  4.500859E-01  1.740071E+00
    7.1750  4.109582E-01  1.766667E+00
    7.2250  4.636516E-01  1.797092E+00
    7.2750  4.146616E-01  1.824681E+00
    7.3250  3.890422E-01  1.850922E+00
    7.3750  4.584674E-01  1.882270E+00
    7.4250  4.482203E-01  1.913333E+00
    7.4750  3.937790E-01  1.940993E+00
    7.5250  3.686371E-01  1.967234E+00
    7.5750  4.394937E-01  1.998936E+00
    7.6250  4.444226E-01  2.031418E+00
    7.6750  4.357777E-01  2.063688E+00
    7.7250  5.142950E-01  2.102270E+00
    7.7750  4.955690E-01  2.139929E+00
    7.8250  4.708284E-01  2.176170E+00
    7.8750  4.575909E-01  2.211844E+00
    7.9250  4.087176E-01  2.244113E+00
    7.9750  3.805454E-01  2.274539E+00

g(r)  :HC      CT      

        r      g(r)         n(r)

    2.8250  0.000000E+00  0.000000E+00
    2.8750  0.000000E+00  0.000000E+00
    2.9250  1.291327E-02  7.092199E-05
    2.9750  4.993147E-02  3.546099E-04
    3.0250  1.026259E-01  9.574468E-04
    3.0750  1.226840E-01  1.702128E-03
    3.1250  1.357596E-01  2.553191E-03
    3.1750  2.082360E-01  3.900709E-03
    3.2250  1.965179E-01  5.212766E-03
    3.2750  1.493604E-01  6.241135E-03
    3.3250  1.349090E-01  7.198582E-03
    3.3750  1.794381E-01  8.510638E-03
    3.4250  2.872563E-01  1.067376E-02
    3.4750  2.973478E-01  1.297872E-02
    3.5250  3.289840E-01  1.560284E-02
    3.5750  3.630686E-01  1.858156E-02
    3.6250  6.263714E-01  2.386525E-02
    3.6750  7.362405E-01  3.024823E-02
    3.7250  9.156665E-01  3.840426E-02
    3.7750  9.497174E-01  4.709220E-02
    3.8250  8.948450E-01  5.549645E-02
    3.8750  1.008021E+00  6.521277E-02
    3.9250  1.054219E+00  7.563830E-02
    3.9750  1.262106E+00  8.843972E-02
    4.0250  1.432124E+00  1.033333E-01
    4.0750  1.803047E+00  1.225532E-01
    4.1250  2.093992E+00  1.454255E-01
    4.1750  2.703332E+00  1.756738E-01
    4.2250  2.599497E+00  2.054610E-01
    4.2750  3.696731E+00  2.488298E-01
    4.3250  4.335284E+00  3.008865E-01
    4.3750  4.614835E+00  3.575887E-01
    4.4250  4.319292E+00  4.118794E-01
    4.4750  4.112971E+00  4.647518E-01
    4.5250  3.990204E+00  5.171986E-01
    4.5750  3.483822E+00  5.640071E-01
    4.6250  3.086091E+00  6.063830E-01
    4.6750  3.139227E+00  6.504255E-01
    4.7250  2.815809E+00  6.907801E-01
    4.7750  2.965509E+00  7.341844E-01
    4.8250  3.324361E+00  7.838652E-01
    4.8750  3.135649E+00  8.317021E-01
    4.9250  3.131519E+00  8.804610E-01
    4.9750  3.216198E+00  9.315603E-01
    5.0250  3.128448E+00  9.822695E-01
    5.0750  3.305184E+00  1.036915E+00
    5.1250  3.369302E+00  1.093723E+00
    5.1750  3.186933E+00  1.148511E+00
    5.2250  3.071598E+00  1.202340E+00
    5.2750  2.960043E+00  1.255213E+00
    5.3250  3.109274E+00  1.311809E+00
    5.3750  3.164510E+00  1.370496E+00
    5.4250  3.091431E+00  1.428901E+00
    5.4750  2.515533E+00  1.477305E+00
    5.5250  2.482877E+00  1.525957E+00
    5.5750  2.402993E+00  1.573901E+00
    5.6250  2.690440E+00  1.628546E+00
    5.6750  2.298470E+00  1.676064E+00
    5.7250  2.506258E+00  1.728794E+00
    5.7750  2.446484E+00  1.781170E+00
    5.8250  2.256510E+00  1.830319E+00
    5.8750  2.259877E+00  1.880390E+00
    5.9250  2.245501E+00  1.930993E+00
    5.9750  2.138446E+00  1.980000E+00
    6.0250  2.062012E+00  2.028050E+00
    6.0750  2.103051E+00  2.077872E+00
    6.1250  1.862707E+00  2.122730E+00
    6.1750  1.918140E+00  2.169681E+00
    6.2250  1.811895E+00  2.214752E+00
    6.2750  1.760688E+00  2.259255E+00
    6.3250  1.717772E+00  2.303369E+00
    6.3750  1.701807E+00  2.347766E+00
    6.4250  1.882843E+00  2.397660E+00
    6.4750  1.828843E+00  2.446879E+00
    6.5250  1.860607E+00  2.497730E+00
    6.5750  1.822193E+00  2.548298E+00
    6.6250  2.022603E+00  2.605284E+00
    6.6750  1.998614E+00  2.662447E+00
    6.7250  2.122911E+00  2.724078E+00
    6.7750  2.148257E+00  2.787376E+00
    6.8250  2.062343E+00  2.849043E+00
    6.8750  1.878180E+00  2.906028E+00
    6.9250  1.924880E+00  2.965284E+00
    6.9750  1.997304E+00  3.027660E+00
    7.0250  1.871588E+00  3.086950E+00
    7.0750  1.891580E+00  3.147730E+00
    7.1250  1.743249E+00  3.204539E+00
    7.1750  1.764107E+00  3.262837E+00
    7.2250  1.804328E+00  3.323298E+00
    7.2750  1.679411E+00  3.380355E+00
    7.3250  1.614350E+00  3.435957E+00
    7.3750  1.555971E+00  3.490284E+00
    7.4250  1.564145E+00  3.545638E+00
    7.4750  1.426628E+00  3.596809E+00
    7.5250  1.462364E+00  3.649965E+00
    7.5750  1.536507E+00  3.706560E+00
    7.6250  1.403356E+00  3.758936E+00
    7.6750  1.455466E+00  3.813972E+00
    7.7250  1.512593E+00  3.871915E+00
    7.7750  1.487718E+00  3.929645E+00
    7.8250  1.478691E+00  3.987766E+00
    7.8750  1.534798E+00  4.048865E+00
    7.9250  1.478551E+00  4.108475E+00
    7.9750  1.444435E+00  4.167447E+00

g(r)  :HC      C       

        r      g(r)         n(r)

    2.2750  0.000000E+00  0.000000E+00
    2.3250  0.000000E+00  0.000000E+00
    2.3750  6.267658E-02  1.418440E-04
    2.4250  2.104155E-01  6.382979E-04
    2.4750  2.164286E-01  1.170213E-03
    2.5250  4.297474E-01  2.269504E-03
    2.5750  1.439608E+00  6.099291E-03
    2.6250  1.269849E+00  9.609929E-03
    2.6750  1.803355E+00  1.478723E-02
    2.7250  1.785396E+00  2.010638E-02
    2.7750  2.880876E+00  2.900709E-02
    2.8250  2.879477E+00  3.822695E-02
    2.8750  3.165145E+00  4.872340E-02
    2.9250  3.140507E+00  5.950355E-02
    2.9750  4.084395E+00  7.400709E-02
    3.0250  3.911857E+00  8.836879E-02
    3.0750  3.851110E+00  1.029787E-01
    3.1250  4.760636E+00  1.216312E-01
    3.1750  4.629414E+00  1.403546E-01
    3.2250  4.393503E+00  1.586879E-01
    3.2750  4.540557E+00  1.782270E-01
    3.3250  4.980639E+00  2.003191E-01
    3.3750  5.392844E+00  2.249645E-01
    3.4250  5.658478E+00  2.515957E-01
    3.4750  4.706330E+00  2.743972E-01
    3.5250  4.374598E+00  2.962057E-01
    3.5750  5.760688E+00  3.257447E-01
    3.6250  4.990793E+00  3.520567E-01
    3.6750  4.829737E+00  3.782270E-01
    3.7250  5.388896E+00  4.082270E-01
    3.7750  5.823899E+00  4.415248E-01
    3.8250  7.424571E+00  4.851064E-01
    3.8750  1.336769E+01  5.656383E-01
    3.9250  9.919695E+00  6.269504E-01
    3.9750  1.000175E+01  6.903546E-01
    4.0250  1.248812E+01  7.715248E-01
    4.0750  1.217822E+01  8.526596E-01
    4.1250  1.080435E+01  9.264184E-01
    4.1750  9.892992E+00  9.956028E-01
    4.2250  9.526538E+00  1.063830E+00
    4.2750  9.541979E+00  1.133794E+00
    4.3250  8.727269E+00  1.199291E+00
    4.3750  7.919392E+00  1.260106E+00
    4.4250  7.384833E+00  1.318121E+00
    4.4750  7.631202E+00  1.379433E+00
    4.5250  9.699515E+00  1.459113E+00
    4.5750  1.186611E+01  1.558759E+00
    4.6250  8.590438E+00  1.632482E+00
    4.6750  7.412823E+00  1.697482E+00
    4.7250  6.900463E+00  1.759291E+00
    4.7750  7.183122E+00  1.825000E+00
    4.8250  8.014534E+00  1.899858E+00
    4.8750  7.776596E+00  1.974007E+00
    4.9250  7.360778E+00  2.045638E+00
    4.9750  7.456400E+00  2.119681E+00
    5.0250  8.344860E+00  2.204220E+00
    5.0750  8.483233E+00  2.291879E+00
    5.1250  8.557437E+00  2.382057E+00
    5.1750  8.887934E+00  2.477553E+00
    5.2250  9.152473E+00  2.577801E+00
    5.2750  9.154494E+00  2.680000E+00
    5.3250  9.195347E+00  2.784610E+00
    5.3750  8.896576E+00  2.887730E+00
    5.4250  8.748356E+00  2.991028E+00
    5.4750  8.533276E+00  3.093652E+00
    5.5250  8.176844E+00  3.193794E+00
    5.5750  7.570140E+00  3.288191E+00
    5.6250  7.452920E+00  3.382801E+00
    5.6750  6.830915E+00  3.471064E+00
    5.7250  6.992578E+00  3.563014E+00
    5.7750  6.670603E+00  3.652270E+00
    5.8250  6.775391E+00  3.744504E+00
    5.8750  6.783474E+00  3.838440E+00
    5.9250  6.609043E+00  3.931525E+00
    5.9750  6.892542E+00  4.030248E+00
    6.0250  6.642267E+00  4.126986E+00
    6.0750  6.377709E+00  4.221418E+00
    6.1250  6.123225E+00  4.313582E+00
    6.1750  6.221495E+00  4.408759E+00
    6.2250  6.003346E+00  4.502092E+00
    6.2750  5.921525E+00  4.595638E+00
    6.3250  6.153050E+00  4.694397E+00
    6.3750  6.124330E+00  4.794255E+00
    6.4250  6.275609E+00  4.898191E+00
    6.4750  6.233876E+00  5.003050E+00
    6.5250  5.694442E+00  5.100319E+00
    6.5750  5.663367E+00  5.198546E+00
    6.6250  5.882288E+00  5.302128E+00
    6.6750  5.885746E+00  5.407340E+00
    6.7250  5.894314E+00  5.514291E+00
    6.7750  5.368596E+00  5.613156E+00
    6.8250  5.447716E+00  5.714965E+00
    6.8750  5.424865E+00  5.817837E+00
    6.9250  5.462926E+00  5.922943E+00
    6.9750  5.730070E+00  6.034787E+00
    7.0250  5.890578E+00  6.151418E+00
    7.0750  5.855289E+00  6.269007E+00
    7.1250  5.235407E+00  6.375638E+00
    7.1750  5.174712E+00  6.482518E+00
    7.2250  5.452140E+00  6.596702E+00
    7.2750  5.379124E+00  6.710922E+00
    7.3250  5.210397E+00  6.823085E+00
    7.3750  5.170863E+00  6.935922E+00
    7.4250  5.000453E+00  7.046525E+00
    7.4750  5.131512E+00  7.161560E+00
    7.5250  5.263341E+00  7.281135E+00
    7.5750  5.095504E+00  7.398440E+00
    7.6250  4.799344E+00  7.510390E+00
    7.6750  4.900568E+00  7.626206E+00
    7.7250  4.809194E+00  7.741348E+00
    7.7750  4.816259E+00  7.858156E+00
    7.8250  4.762124E+00  7.975142E+00
    7.8750  4.848644E+00  8.095780E+00
    7.9250  4.372500E+00  8.205957E+00
    7.9750  4.624971E+00  8.323972E+00

g(r)  :HC      O       

        r      g(r)         n(r)

    3.2750  0.000000E+00  0.000000E+00
    3.3250  0.000000E+00  0.000000E+00
    3.3750  1.293248E-02  3.546099E-05
    3.4250  5.023061E-02  1.773050E-04
    3.4750  0.000000E+00  1.773050E-04
    3.5250  8.298695E-02  4.255319E-04
    3.5750  4.610395E-02  5.673759E-04
    3.6250  2.242045E-02  6.382979E-04
    3.6750  3.272180E-02  7.446809E-04
    3.7250  3.184927E-02  8.510638E-04
    3.7750  3.101118E-02  9.574468E-04
    3.8250  4.027432E-02  1.099291E-03
    3.8750  1.079147E-01  1.489362E-03
    3.9250  6.693452E-02  1.737589E-03
    3.9750  3.729214E-02  1.879433E-03
    4.0250  1.091142E-01  2.304965E-03
    4.0750  4.435541E-02  2.482270E-03
    4.1250  1.125453E-01  2.943262E-03
    4.1750  8.451215E-02  3.297872E-03
    4.2250  1.072808E-01  3.758865E-03
    4.2750  8.866512E-02  4.148936E-03
    4.3250  8.662693E-02  4.539007E-03
    4.3750  1.154430E-01  5.070922E-03
    4.4250  9.780239E-02  5.531915E-03
    4.4750  5.149259E-02  5.780142E-03
    4.5250  2.877767E-02  5.921986E-03
    4.5750  3.519012E-02  6.099291E-03
    4.6250  2.066002E-02  6.205674E-03
    4.6750  4.044093E-02  6.418440E-03
    4.7250  5.278610E-02  6.702128E-03
    4.7750  9.045126E-02  7.198582E-03
    4.8250  8.225875E-02  7.659574E-03
    4.8750  1.425647E-01  8.475177E-03
    4.9250  1.214650E-01  9.184397E-03
    4.9750  7.142146E-02  9.609929E-03
    5.0250  1.575162E-01  1.056738E-02
    5.0750  7.435412E-02  1.102837E-02
    5.1250  1.177783E-01  1.177305E-02
    5.1750  9.901152E-02  1.241135E-02
    5.2250  5.395869E-02  1.276596E-02
    5.2750  1.164694E-01  1.354610E-02
    5.3250  1.246827E-01  1.439716E-02
    5.3750  1.529673E-01  1.546099E-02
    5.4250  1.351445E-01  1.641844E-02
    5.4750  6.880089E-02  1.691489E-02
    5.5250  9.651610E-02  1.762411E-02
    5.5750  1.706268E-01  1.890071E-02
    5.6250  1.629511E-01  2.014184E-02
    5.6750  1.646665E-01  2.141844E-02
    5.7250  1.842754E-01  2.287234E-02
    5.7750  1.280939E-01  2.390071E-02
    5.8250  1.866858E-01  2.542553E-02
    5.8750  1.877896E-01  2.698582E-02
    5.9250  1.552601E-01  2.829787E-02
    5.9750  1.361673E-01  2.946809E-02
    6.0250  1.217424E-01  3.053191E-02
    6.0750  6.386490E-02  3.109929E-02
    6.1250  7.067978E-02  3.173759E-02
    6.1750  5.022320E-02  3.219858E-02
    6.2250  7.603022E-02  3.290780E-02
    6.2750  1.533880E-01  3.436170E-02
    6.3250  2.135708E-01  3.641844E-02
    6.3750  2.863530E-01  3.921986E-02
    6.4250  2.747765E-01  4.195035E-02
    6.4750  2.424402E-01  4.439716E-02
    6.5250  1.902991E-01  4.634752E-02
    6.5750  1.840083E-01  4.826241E-02
    6.6250  2.013792E-01  5.039007E-02
    6.6750  1.950674E-01  5.248227E-02
    6.7250  1.628624E-01  5.425532E-02
    6.7750  2.053982E-01  5.652482E-02
    6.8250  2.593247E-01  5.943262E-02
    6.8750  2.836164E-01  6.265957E-02
    6.9250  2.457456E-01  6.549645E-02
    6.9750  2.331512E-01  6.822695E-02
    7.0250  2.298442E-01  7.095745E-02
    7.0750  2.619224E-01  7.411348E-02
    7.1250  3.250003E-01  7.808511E-02
    7.1750  2.918716E-01  8.170213E-02
    7.2250  2.680918E-01  8.507092E-02
    7.2750  2.922529E-01  8.879433E-02
    7.3250  3.184772E-01  9.290780E-02
    7.3750  3.575078E-01  9.758865E-02
    7.4250  2.885802E-01  1.014184E-01
    7.4750  3.690977E-01  1.063830E-01
    7.5250  3.251866E-01  1.108156E-01
    7.5750  3.260425E-01  1.153191E-01
    7.6250  3.699209E-01  1.204965E-01
    7.6750  4.101312E-01  1.263121E-01
    7.7250  3.060980E-01  1.307092E-01
    7.7750  3.533483E-01  1.358511E-01
    7.8250  3.584705E-01  1.411348E-01
    7.8750  3.491822E-01  1.463475E-01
    7.9250  2.931888E-01  1.507801E-01
    7.9750  2.316192E-01  1.543262E-01

g(r)  :HC      N       

        r      g(r)         n(r)

    2.4750  0.000000E+00  0.000000E+00
    2.5250  0.000000E+00  0.000000E+00
    2.5750  9.088433E-02  1.773050E-04
    2.6250  2.273834E-01  6.382979E-04
    2.6750  1.010597E+00  2.765957E-03
    2.7250  2.515786E+00  8.262411E-03
    2.7750  4.961450E+00  1.950355E-02
    2.8250  6.146576E+00  3.393617E-02
    2.8750  5.643018E+00  4.765957E-02
    2.9250  5.099568E+00  6.049645E-02
    2.9750  3.268242E+00  6.900709E-02
    3.0250  3.661603E+00  7.886525E-02
    3.0750  4.575955E+00  9.159574E-02
    3.1250  4.159180E+00  1.035461E-01
    3.1750  3.550971E+00  1.140780E-01
    3.2250  3.997957E+00  1.263121E-01
    3.2750  4.404962E+00  1.402128E-01
    3.3250  3.772000E+00  1.524823E-01
    3.3750  3.915014E+00  1.656028E-01
    3.4250  3.565231E+00  1.779078E-01
    3.4750  3.962420E+00  1.919858E-01
    3.5250  4.316399E+00  2.077660E-01
    3.5750  5.677072E+00  2.291135E-01
    3.6250  5.466514E+00  2.502482E-01
    3.6750  4.881497E+00  2.696454E-01
    3.7250  5.072720E+00  2.903546E-01
    3.7750  4.685507E+00  3.100000E-01
    3.8250  4.127202E+00  3.277660E-01
    3.8750  4.398638E+00  3.471986E-01
    3.9250  4.639344E+00  3.682270E-01
    3.9750  3.882620E+00  3.862766E-01
    4.0250  3.169271E+00  4.013830E-01
    4.0750  3.266171E+00  4.173404E-01
    4.1250  3.350387E+00  4.341135E-01
    4.1750  2.717450E+00  4.480496E-01
    4.2250  2.788551E+00  4.626950E-01
    4.2750  2.703920E+00  4.772340E-01
    4.3250  2.847950E+00  4.929078E-01
    4.3750  3.419213E+00  5.121631E-01
    4.4250  2.979211E+00  5.293262E-01
    4.4750  2.876898E+00  5.462766E-01
    4.5250  2.807785E+00  5.631915E-01
    4.5750  2.280320E+00  5.772340E-01
    4.6250  2.118592E+00  5.905674E-01
    4.6750  2.685646E+00  6.078369E-01
    4.7250  2.818058E+00  6.263475E-01
    4.7750  2.595481E+00  6.437589E-01
    4.8250  2.412540E+00  6.602837E-01
    4.8750  2.246662E+00  6.759929E-01
    4.9250  2.280781E+00  6.922695E-01
    4.9750  2.089078E+00  7.074823E-01
    5.0250  2.639590E+00  7.270922E-01
    5.0750  2.180708E+00  7.436170E-01
    5.1250  2.473345E+00  7.627305E-01
    5.1750  2.470787E+00  7.821986E-01
    5.2250  2.255964E+00  8.003191E-01
    5.2750  2.191742E+00  8.182624E-01
    5.3250  2.291044E+00  8.373759E-01
    5.3750  2.261134E+00  8.565957E-01
    5.4250  2.416220E+00  8.775177E-01
    5.4750  2.412499E+00  8.987943E-01
    5.5250  2.862580E+00  9.245035E-01
    5.5750  2.602058E+00  9.482979E-01
    5.6250  2.243647E+00  9.691844E-01
    5.6750  2.136922E+00  9.894326E-01
    5.7250  2.279949E+00  1.011418E+00
    5.7750  2.114152E+00  1.032163E+00
    5.8250  2.323113E+00  1.055355E+00
    5.8750  1.864704E+00  1.074291E+00
    5.9250  1.987863E+00  1.094823E+00
    5.9750  1.681272E+00  1.112482E+00
    6.0250  1.709928E+00  1.130745E+00
    6.0750  1.737416E+00  1.149610E+00
    6.1250  2.046501E+00  1.172199E+00
    6.1750  1.836483E+00  1.192801E+00
    6.2250  1.685797E+00  1.212021E+00
    6.2750  1.643734E+00  1.231064E+00
    6.3250  1.864895E+00  1.253014E+00
    6.3750  1.782375E+00  1.274326E+00
    6.4250  1.848172E+00  1.296773E+00
    6.4750  2.135965E+00  1.323121E+00
    6.5250  2.137327E+00  1.349894E+00
    6.5750  2.146764E+00  1.377199E+00
    6.6250  1.812413E+00  1.400603E+00
    6.6750  1.612237E+00  1.421738E+00
    6.7250  1.564367E+00  1.442553E+00
    6.7750  1.486220E+00  1.462624E+00
    6.8250  1.596486E+00  1.484504E+00
    6.8750  1.810498E+00  1.509681E+00
    6.9250  1.827175E+00  1.535461E+00
    6.9750  1.828324E+00  1.561631E+00
    7.0250  1.643644E+00  1.585496E+00
    7.0750  1.704770E+00  1.610603E+00
    7.1250  1.626321E+00  1.634894E+00
    7.1750  1.634169E+00  1.659645E+00
    7.2250  1.533126E+00  1.683191E+00
    7.2750  1.345882E+00  1.704149E+00
    7.3250  1.448872E+00  1.727021E+00
    7.3750  1.424861E+00  1.749823E+00
    7.4250  1.215535E+00  1.769539E+00
    7.4750  1.134616E+00  1.788191E+00
    7.5250  1.083404E+00  1.806241E+00
    7.5750  1.069149E+00  1.824291E+00
    7.6250  1.194066E+00  1.844716E+00
    7.6750  1.260403E+00  1.866560E+00
    7.7250  1.292613E+00  1.889255E+00
    7.7750  1.206258E+00  1.910709E+00
    7.8250  1.305060E+00  1.934220E+00
    7.8750  1.307975E+00  1.958085E+00
    7.9250  1.172542E+00  1.979752E+00
    7.9750  1.144620E+00  2.001170E+00

g(r)  :HC      H       

        r      g(r)         n(r)

    2.1250  0.000000E+00  0.000000E+00
    2.1750  0.000000E+00  0.000000E+00
    2.2250  2.191045E-01  3.191489E-04
    2.2750  5.355927E-01  1.134752E-03
    2.3250  8.026514E-01  2.411348E-03
    2.3750  1.858930E+00  5.496454E-03
    2.4250  2.561877E+00  9.929078E-03
    2.4750  2.911948E+00  1.517730E-02
    2.5250  2.741058E+00  2.031915E-02
    2.5750  2.708353E+00  2.560284E-02
    2.6250  2.483726E+00  3.063830E-02
    2.6750  3.065479E+00  3.709220E-02
    2.7250  2.872865E+00  4.336879E-02
    2.7750  3.709349E+00  5.177305E-02
    2.8250  3.216759E+00  5.932624E-02
    2.8750  3.062103E+00  6.677305E-02
    2.9250  3.930330E+00  7.666667E-02
    2.9750  5.991777E+00  9.226950E-02
    3.0250  5.031411E+00  1.058156E-01
    3.0750  5.672145E+00  1.215957E-01
    3.1250  5.146522E+00  1.363830E-01
    3.1750  5.021575E+00  1.512766E-01
    3.2250  4.044310E+00  1.636525E-01
    3.2750  4.416199E+00  1.775887E-01
    3.3250  4.371596E+00  1.918085E-01
    3.3750  4.560462E+00  2.070922E-01
    3.4250  4.531029E+00  2.227305E-01
    3.4750  4.820778E+00  2.398582E-01
    3.5250  4.752889E+00  2.572340E-01
    3.5750  4.366253E+00  2.736525E-01
    3.6250  5.228042E+00  2.938652E-01
    3.6750  5.372324E+00  3.152128E-01
    3.7250  5.819730E+00  3.389716E-01
    3.7750  5.666588E+00  3.627305E-01
    3.8250  5.873643E+00  3.880142E-01
    3.8750  5.739099E+00  4.133688E-01
    3.9250  6.736046E+00  4.439007E-01
    3.9750  5.865884E+00  4.711702E-01
    4.0250  6.584049E+00  5.025532E-01
    4.0750  6.938799E+00  5.364539E-01
    4.1250  6.934523E+00  5.711702E-01
    4.1750  6.285399E+00  6.034043E-01
    4.2250  6.643910E+00  6.382979E-01
    4.2750  5.651852E+00  6.686879E-01
    4.3250  5.122444E+00  6.968794E-01
    4.3750  5.119373E+00  7.257092E-01
    4.4250  6.161551E+00  7.612057E-01
    4.4750  5.717684E+00  7.948936E-01
    4.5250  5.715639E+00  8.293262E-01
    4.5750  5.551082E+00  8.635106E-01
    4.6250  6.023336E+00  9.014184E-01
    4.6750  6.198492E+00  9.412766E-01
    4.7250  5.668508E+00  9.785106E-01
    4.7750  6.343335E+00  1.021064E+00
    4.8250  5.953693E+00  1.061844E+00
    4.8750  5.776407E+00  1.102234E+00
    4.9250  6.370286E+00  1.147695E+00
    4.9750  6.028620E+00  1.191596E+00
    5.0250  5.360325E+00  1.231418E+00
    5.0750  5.189710E+00  1.270745E+00
    5.1250  5.341324E+00  1.312021E+00
    5.1750  5.144098E+00  1.352553E+00
    5.2250  5.156488E+00  1.393972E+00
    5.2750  4.838292E+00  1.433582E+00
    5.3250  4.956136E+00  1.474929E+00
    5.3750  5.064607E+00  1.517979E+00
    5.4250  4.902061E+00  1.560426E+00
    5.4750  5.098414E+00  1.605390E+00
    5.5250  4.773598E+00  1.648262E+00
    5.5750  4.595289E+00  1.690284E+00
    5.6250  4.826317E+00  1.735213E+00
    5.6750  5.052268E+00  1.783085E+00
    5.7250  4.942340E+00  1.830745E+00
    5.7750  5.326941E+00  1.883014E+00
    5.8250  5.356658E+00  1.936489E+00
    5.8750  4.710648E+00  1.984326E+00
    5.9250  4.538782E+00  2.031206E+00
    5.9750  4.797366E+00  2.081596E+00
    6.0250  5.295795E+00  2.138156E+00
    6.0750  4.572146E+00  2.187801E+00
    6.1250  5.072881E+00  2.243794E+00
    6.1750  4.984740E+00  2.299716E+00
    6.2250  4.839669E+00  2.354894E+00
    6.2750  4.300646E+00  2.404716E+00
    6.3250  4.588426E+00  2.458723E+00
    6.3750  4.374380E+00  2.511028E+00
    6.4250  4.598532E+00  2.566879E+00
    6.4750  4.398421E+00  2.621135E+00
    6.5250  4.277484E+00  2.674716E+00
    6.5750  4.346499E+00  2.730000E+00
    6.6250  4.204249E+00  2.784291E+00
    6.6750  3.906157E+00  2.835496E+00
    6.7250  3.928240E+00  2.887766E+00
    6.7750  3.886228E+00  2.940248E+00
    6.8250  3.741521E+00  2.991525E+00
    6.8750  3.365997E+00  3.038333E+00
    6.9250  3.455798E+00  3.087092E+00
    6.9750  3.463411E+00  3.136667E+00
    7.0250  3.438708E+00  3.186596E+00
    7.0750  3.284330E+00  3.234965E+00
    7.1250  3.330989E+00  3.284716E+00
    7.1750  3.233220E+00  3.333688E+00
    7.2250  3.246347E+00  3.383546E+00
    7.2750  3.156332E+00  3.432695E+00
    7.3250  3.189764E+00  3.483050E+00
    7.3750  3.053589E+00  3.531915E+00
    7.4250  3.156892E+00  3.583121E+00
    7.4750  3.069503E+00  3.633582E+00
    7.5250  3.016077E+00  3.683830E+00
    7.5750  2.963789E+00  3.733865E+00
    7.6250  2.808957E+00  3.781915E+00
    7.6750  2.633343E+00  3.827553E+00
    7.7250  2.522615E+00  3.871844E+00
    7.7750  2.428466E+00  3.915035E+00
    7.8250  2.348321E+00  3.957340E+00
    7.8750  2.495454E+00  4.002872E+00
    7.9250  2.379627E+00  4.046844E+00
    7.9750  2.300610E+00  4.089894E+00

g(r)  :HC      O2      

        r      g(r)         n(r)

    3.5750  0.000000E+00  0.000000E+00
    3.6250  0.000000E+00  0.000000E+00
    3.6750  4.908270E-02  3.546099E-05
    3.7250  4.777390E-02  7.092199E-05
    3.7750  9.303354E-02  1.418440E-04
    3.8250  1.359258E-01  2.482270E-04
    3.8750  8.829383E-02  3.191489E-04
    3.9250  4.302933E-02  3.546099E-04
    3.9750  8.390731E-02  4.255319E-04
    4.0250  8.183563E-02  4.964539E-04
    4.0750  7.983974E-02  5.673759E-04
    4.1250  3.895799E-02  6.028369E-04
    4.1750  3.803047E-02  6.382979E-04
    4.2250  1.485427E-01  7.801418E-04
    4.2750  3.989930E-01  1.170213E-03
    4.3250  3.543829E-01  1.524823E-03
    4.3750  5.194936E-01  2.056738E-03
    4.4250  1.320332E+00  3.439716E-03
    4.4750  9.599690E-01  4.468085E-03
    4.5250  7.446223E-01  5.283688E-03
    4.5750  1.140160E+00  6.560284E-03
    4.6250  4.648506E-01  7.092199E-03
    4.6750  5.459526E-01  7.730496E-03
    4.7250  9.204577E-01  8.829787E-03
    4.7750  1.947932E+00  1.120567E-02
    4.8250  1.110493E+00  1.258865E-02
    4.8750  7.252206E-01  1.351064E-02
    4.9250  7.925590E-01  1.453901E-02
    4.9750  2.142644E-01  1.482270E-02
    5.0250  3.150325E-01  1.524823E-02
    5.0750  2.059037E-01  1.553191E-02
    5.1250  1.009529E-01  1.567376E-02
    5.1750  7.425864E-02  1.578014E-02
    5.2250  9.712564E-02  1.592199E-02
    5.2750  9.529313E-02  1.606383E-02
    5.3250  7.013401E-02  1.617021E-02
    5.3750  9.178035E-02  1.631206E-02
    5.4250  1.576686E-01  1.656028E-02
    5.4750  6.634372E-02  1.666667E-02
    5.5250  6.514837E-02  1.677305E-02
    5.5750  1.279701E-01  1.698582E-02
    5.6250  2.095086E-01  1.734043E-02
    5.6750  1.029166E-01  1.751773E-02
    5.7250  3.236056E-01  1.808511E-02
    5.7750  2.385198E-01  1.851064E-02
    5.8250  3.321270E-01  1.911348E-02
    5.8750  3.072921E-01  1.968085E-02
    5.9250  2.077128E-01  2.007092E-02
    5.9750  3.527971E-01  2.074468E-02
    6.0250  5.661023E-01  2.184397E-02
    6.0750  4.490501E-01  2.273050E-02
    6.1250  5.124284E-01  2.375887E-02
    6.1750  4.693937E-01  2.471631E-02
    6.2250  5.816312E-01  2.592199E-02
    6.2750  6.229049E-01  2.723404E-02
    6.3250  7.125165E-01  2.875887E-02
    6.3750  1.207032E+00  3.138298E-02
    6.4250  8.189767E-01  3.319149E-02
    6.4750  9.803018E-01  3.539007E-02
    6.5250  9.497657E-01  3.755319E-02
    6.5750  7.206992E-01  3.921986E-02
    6.6250  5.437240E-01  4.049645E-02
    6.6750  9.224374E-01  4.269504E-02
    6.7250  1.040690E+00  4.521277E-02
    6.7750  4.188198E-01  4.624113E-02
    6.8250  3.700121E-01  4.716312E-02
    6.8750  5.048995E-01  4.843972E-02
    6.9250  4.976349E-01  4.971631E-02
    6.9750  2.725144E-01  5.042553E-02
    7.0250  4.029736E-01  5.148936E-02
    7.0750  5.827037E-01  5.304965E-02
    7.1250  2.481029E-01  5.372340E-02
    7.1750  1.416436E-01  5.411348E-02
    7.2250  1.142917E-01  5.443262E-02
    7.2750  1.753518E-01  5.492908E-02
    7.3250  4.694793E-01  5.627660E-02
    7.3750  2.071920E-01  5.687943E-02
    7.4250  4.448944E-01  5.819149E-02
    7.4750  3.440518E-01  5.921986E-02
    7.5250  2.926680E-01  6.010638E-02
    7.5750  2.541591E-01  6.088652E-02
    7.6250  5.928870E-01  6.273050E-02
    7.6750  3.938760E-01  6.397163E-02
    7.7250  4.665526E-01  6.546099E-02
    7.7750  3.070475E-01  6.645390E-02
    7.8250  4.005727E-01  6.776596E-02
    7.8750  4.917055E-01  6.939716E-02
    7.9250  4.644110E-01  7.095745E-02
    7.9750  3.856459E-01  7.226950E-02

g(r)  :HC      OH      

        r      g(r)         n(r)

    1.5750  0.000000E+00  0.000000E+00
    1.6250  0.000000E+00  0.000000E+00
    1.6750  1.890070E+00  1.418440E-04
    1.7250  4.900765E+00  5.319149E-04
    1.7750  1.009870E+01  1.382979E-03
    1.8250  2.308633E+01  3.439716E-03
    1.8750  3.544699E+01  6.773050E-03
    1.9250  4.150036E+01  1.088652E-02
    1.9750  6.049819E+01  1.719858E-02
    2.0250  7.015642E+01  2.489362E-02
    2.0750  9.760720E+01  3.613475E-02
    2.1250  1.059861E+02  4.893617E-02
    2.1750  1.384424E+02  6.645390E-02
    2.2250  1.352362E+02  8.436170E-02
    2.2750  1.575341E+02  1.061702E-01
    2.3250  1.572082E+02  1.289007E-01
    2.3750  1.593552E+02  1.529433E-01
    2.4250  1.794544E+02  1.811702E-01
    2.4750  1.724936E+02  2.094326E-01
    2.5250  1.748795E+02  2.392553E-01
    2.5750  1.639553E+02  2.683333E-01
    2.6250  1.496882E+02  2.959220E-01
    2.6750  1.295080E+02  3.207092E-01
    2.7250  1.219426E+02  3.449291E-01
    2.7750  1.091519E+02  3.674113E-01
    2.8250  9.751460E+01  3.882270E-01
    2.8750  9.511474E+01  4.092553E-01
    2.9250  9.483506E+01  4.309574E-01
    2.9750  9.107501E+01  4.525177E-01
    3.0250  1.014185E+02  4.773404E-01
    3.0750  8.763145E+01  4.995035E-01
    3.1250  8.607157E+01  5.219858E-01
    3.1750  8.430268E+01  5.447163E-01
    3.2250  9.012205E+01  5.697872E-01
    3.2750  1.004938E+02  5.986170E-01
    3.3250  1.057686E+02  6.298936E-01
    3.3750  1.184874E+02  6.659929E-01
    3.4250  1.221734E+02  7.043262E-01
    3.4750  1.510710E+02  7.531206E-01
    3.5250  2.185165E+02  8.257447E-01
    3.5750  2.899362E+02  9.248582E-01
    3.6250  2.096537E+02  9.985461E-01
    3.6750  1.581444E+02  1.055674E+00
    3.7250  1.332892E+02  1.105142E+00
    3.7750  1.248510E+02  1.152730E+00
    3.8250  1.205209E+02  1.199894E+00
    3.8750  1.219338E+02  1.248865E+00
    3.9250  1.221172E+02  1.299184E+00
    3.9750  1.177220E+02  1.348936E+00
    4.0250  1.183343E+02  1.400213E+00
    4.0750  1.174443E+02  1.452376E+00
    4.1250  1.194452E+02  1.506738E+00
    4.1750  1.239793E+02  1.564539E+00
    4.2250  1.083619E+02  1.616277E+00
    4.2750  1.074379E+02  1.668794E+00
    4.3250  1.063857E+02  1.722021E+00
    4.3750  1.176134E+02  1.782234E+00
    4.4250  1.183559E+02  1.844220E+00
    4.4750  1.076489E+02  1.901879E+00
    4.5250  1.073551E+02  1.960674E+00
    4.5750  1.150928E+02  2.025106E+00
    4.6250  1.209231E+02  2.094291E+00
    4.6750  1.154386E+02  2.161773E+00
    4.7250  1.146712E+02  2.230248E+00
    4.7750  1.091424E+02  2.296809E+00
    4.8250  1.088853E+02  2.364610E+00
    4.8750  1.103451E+02  2.434752E+00
    4.9250  1.179546E+02  2.511277E+00
    4.9750  1.268981E+02  2.595284E+00
    5.0250  1.229677E+02  2.678333E+00
    5.0750  1.117028E+02  2.755284E+00
    5.1250  1.151872E+02  2.836206E+00
    5.1750  1.142593E+02  2.918050E+00
    5.2250  1.151424E+02  3.002128E+00
    5.2750  1.170676E+02  3.089255E+00
    5.3250  1.144119E+02  3.176028E+00
    5.3750  1.185802E+02  3.267660E+00
    5.4250  1.150080E+02  3.358191E+00
    5.4750  1.163226E+02  3.451454E+00
    5.5250  1.094493E+02  3.540816E+00
    5.5750  1.069403E+02  3.629716E+00
    5.6250  1.024078E+02  3.716383E+00
    5.6750  9.888223E+01  3.801560E+00
    5.7250  9.283436E+01  3.882943E+00
    5.7750  9.004121E+01  3.963262E+00
    5.8250  8.752524E+01  4.042695E+00
    5.8750  8.246952E+01  4.118830E+00
    5.9250  8.316064E+01  4.196915E+00
    5.9750  8.426281E+01  4.277376E+00
    6.0250  7.848734E+01  4.353582E+00
    6.0750  7.874542E+01  4.431312E+00
    6.1250  7.880796E+01  4.510390E+00
    6.1750  8.292622E+01  4.594965E+00
    6.2250  8.902378E+01  4.687234E+00
    6.2750  8.535481E+01  4.777128E+00
    6.3250  8.387811E+01  4.866879E+00
    6.3750  8.723256E+01  4.961702E+00
    6.4250  8.639401E+01  5.057092E+00
    6.4750  8.648791E+01  5.154078E+00
    6.5250  8.825036E+01  5.254574E+00
    6.5750  8.399979E+01  5.351702E+00
    6.6250  8.451887E+01  5.450922E+00
    6.6750  8.352522E+01  5.550461E+00
    6.7250  8.419332E+01  5.652305E+00
    6.7750  8.379285E+01  5.755177E+00
    6.8250  8.513124E+01  5.861241E+00
    6.8750  8.473897E+01  5.968369E+00
    6.9250  8.824726E+01  6.081560E+00
    6.9750  8.480649E+01  6.191915E+00
    7.0250  7.809628E+01  6.295000E+00
    7.0750  7.408283E+01  6.394184E+00
    7.1250  7.779985E+01  6.499823E+00
    7.1750  7.576644E+01  6.604149E+00
    7.2250  7.576273E+01  6.709929E+00
    7.2750  7.334714E+01  6.813759E+00
    7.3250  7.170679E+01  6.916667E+00
    7.3750  7.458912E+01  7.025177E+00
    7.4250  7.077429E+01  7.129539E+00
    7.4750  6.738669E+01  7.230248E+00
    7.5250  6.462109E+01  7.328121E+00
    7.5750  6.233829E+01  7.423794E+00
    7.6250  5.983598E+01  7.516844E+00
    7.6750  5.892385E+01  7.609681E+00
    7.7250  5.591966E+01  7.698936E+00
    7.7750  5.781265E+01  7.792411E+00
    7.8250  5.917650E+01  7.889326E+00
    7.8750  5.838468E+01  7.986170E+00
    7.9250  5.708033E+01  8.082057E+00
    7.9750  5.580400E+01  8.176986E+00

g(r)  :HC      HO      

        r      g(r)         n(r)

    1.6250  0.000000E+00  0.000000E+00
    1.6750  0.000000E+00  0.000000E+00
    1.7250  5.791813E+00  4.609929E-04
    1.7750  2.440520E+01  2.517730E-03
    1.8250  3.900794E+01  5.992908E-03
    1.8750  5.015372E+01  1.070922E-02
    1.9250  5.831517E+01  1.648936E-02
    1.9750  5.845893E+01  2.258865E-02
    2.0250  5.302144E+01  2.840426E-02
    2.0750  5.018919E+01  3.418440E-02
    2.1250  3.317572E+01  3.819149E-02
    2.1750  2.382106E+01  4.120567E-02
    2.2250  2.356591E+01  4.432624E-02
    2.2750  2.305377E+01  4.751773E-02
    2.3250  2.182766E+01  5.067376E-02
    2.3750  2.467890E+01  5.439716E-02
    2.4250  2.029006E+01  5.758865E-02
    2.4750  2.229214E+01  6.124113E-02
    2.5250  2.911192E+01  6.620567E-02
    2.5750  2.499319E+01  7.063830E-02
    2.6250  2.616658E+01  7.546099E-02
    2.6750  2.649449E+01  8.053191E-02
    2.7250  2.321015E+01  8.514184E-02
    2.7750  1.928236E+01  8.911348E-02
    2.8250  1.993484E+01  9.336879E-02
    2.8750  2.181384E+01  9.819149E-02
    2.9250  2.789266E+01  1.045745E-01
    2.9750  2.636382E+01  1.108156E-01
    3.0250  2.796253E+01  1.176596E-01
    3.0750  2.776164E+01  1.246809E-01
    3.1250  2.470824E+01  1.311348E-01
    3.1750  3.235329E+01  1.398582E-01
    3.2250  3.186777E+01  1.487234E-01
    3.2750  3.090215E+01  1.575887E-01
    3.3250  3.537613E+01  1.680496E-01
    3.3750  3.631440E+01  1.791135E-01
    3.4250  3.707019E+01  1.907447E-01
    3.4750  3.414468E+01  2.017730E-01
    3.5250  3.862450E+01  2.146099E-01
    3.5750  3.879647E+01  2.278723E-01
    3.6250  3.692649E+01  2.408511E-01
    3.6750  3.416156E+01  2.531915E-01
    3.7250  3.602152E+01  2.665603E-01
    3.7750  3.749252E+01  2.808511E-01
    3.8250  3.742491E+01  2.954965E-01
    3.8750  3.955564E+01  3.113830E-01
    3.9250  4.173845E+01  3.285816E-01
    3.9750  4.002379E+01  3.454965E-01
    4.0250  3.437097E+01  3.603901E-01
    4.0750  3.321333E+01  3.751418E-01
    4.1250  3.607510E+01  3.915603E-01
    4.1750  4.076866E+01  4.105674E-01
    4.2250  4.018080E+01  4.297518E-01
    4.2750  4.076983E+01  4.496809E-01
    4.3250  4.273858E+01  4.710638E-01
    4.3750  4.169802E+01  4.924113E-01
    4.4250  4.529755E+01  5.161348E-01
    4.4750  4.634333E+01  5.409574E-01
    4.5250  4.454784E+01  5.653546E-01
    4.5750  4.376947E+01  5.898582E-01
    4.6250  4.853040E+01  6.176241E-01
    4.6750  4.743721E+01  6.453546E-01
    4.7250  5.006102E+01  6.752482E-01
    4.7750  4.971589E+01  7.055674E-01
    4.8250  4.965898E+01  7.364894E-01
    4.8750  5.048651E+01  7.685816E-01
    4.9250  5.050514E+01  8.013475E-01
    4.9750  5.185198E+01  8.356738E-01
    5.0250  4.888254E+01  8.686879E-01
    5.0750  5.502777E+01  9.065957E-01
    5.1250  5.930980E+01  9.482624E-01
    5.1750  6.183269E+01  9.925532E-01
    5.2250  5.924664E+01  1.035816E+00
    5.2750  6.322699E+01  1.082872E+00
    5.3250  6.545840E+01  1.132518E+00
    5.3750  6.291543E+01  1.181135E+00
    5.4250  6.234668E+01  1.230213E+00
    5.4750  6.391111E+01  1.281454E+00
    5.5250  6.310705E+01  1.332979E+00
    5.5750  6.547802E+01  1.387411E+00
    5.6250  6.800650E+01  1.444965E+00
    5.6750  7.068309E+01  1.505851E+00
    5.7250  6.864484E+01  1.566028E+00
    5.7750  6.718306E+01  1.625957E+00
    5.8250  6.759762E+01  1.687305E+00
    5.8750  6.334059E+01  1.745780E+00
    5.9250  6.767660E+01  1.809326E+00
    5.9750  6.673436E+01  1.873050E+00
    6.0250  7.063495E+01  1.941631E+00
    6.0750  6.868670E+01  2.009433E+00
    6.1250  7.534465E+01  2.085035E+00
    6.1750  7.298203E+01  2.159468E+00
    6.2250  7.352502E+01  2.235674E+00
    6.2750  7.508530E+01  2.314752E+00
    6.3250  7.357147E+01  2.393475E+00
    6.3750  7.594517E+01  2.476028E+00
    6.4250  7.412542E+01  2.557872E+00
    6.4750  8.016339E+01  2.647766E+00
    6.5250  7.672861E+01  2.735142E+00
    6.5750  7.860222E+01  2.826028E+00
    6.6250  7.926287E+01  2.919078E+00
    6.6750  8.203742E+01  3.016844E+00
    6.7250  7.982536E+01  3.113404E+00
    6.7750  8.104886E+01  3.212908E+00
    6.8250  8.390735E+01  3.317447E+00
    6.8750  8.684272E+01  3.427234E+00
    6.9250  8.501263E+01  3.536277E+00
    6.9750  8.576029E+01  3.647872E+00
    7.0250  9.093770E+01  3.767908E+00
    7.0750  9.320611E+01  3.892695E+00
    7.1250  9.584608E+01  4.022837E+00
    7.1750  9.289244E+01  4.150745E+00
    7.2250  9.709719E+01  4.286312E+00
    7.2750  9.729518E+01  4.424043E+00
    7.3250  9.624326E+01  4.562163E+00
    7.3750  9.279765E+01  4.697163E+00
    7.4250  9.362022E+01  4.835213E+00
    7.4750  9.635822E+01  4.979220E+00
    7.5250  9.515221E+01  5.123333E+00
    7.5750  9.542518E+01  5.269787E+00
    7.6250  1.010872E+02  5.426986E+00
    7.6750  1.034881E+02  5.590035E+00
    7.7250  1.038413E+02  5.755780E+00
    7.7750  1.006896E+02  5.918582E+00
    7.8250  1.020703E+02  6.085745E+00
    7.8750  9.716528E+01  6.246915E+00
    7.9250  9.946839E+01  6.414007E+00
    7.9750  1.007891E+02  6.585461E+00

g(r)  :HC      H3      

        r      g(r)         n(r)

    2.6250  0.000000E+00  0.000000E+00
    2.6750  0.000000E+00  0.000000E+00
    2.7250  4.463490E-02  3.546099E-05
    2.7750  3.012868E-01  2.836879E-04
    2.8250  8.306184E-02  3.546099E-04
    2.8750  2.405938E-01  5.673759E-04
    2.9250  4.648777E-01  9.929078E-04
    2.9750  1.123458E-01  1.099291E-03
    3.0250  1.086627E-01  1.205674E-03
    3.0750  1.051577E-01  1.312057E-03
    3.1250  2.375793E-01  1.560284E-03
    3.1750  2.959143E-01  1.879433E-03
    3.2250  4.142810E-01  2.340426E-03
    3.2750  4.944345E-01  2.907801E-03
    3.3250  6.595550E-01  3.687943E-03
    3.3750  4.946673E-01  4.290780E-03
    3.4250  2.542924E-01  4.609929E-03
    3.4750  2.470274E-01  4.929078E-03
    3.5250  5.334875E-02  5.000000E-03
    3.5750  7.780041E-02  5.106383E-03
    3.6250  1.261150E-01  5.283688E-03
    3.6750  1.227067E-01  5.460993E-03
    3.7250  1.433217E-01  5.673759E-03
    3.7750  1.395503E-01  5.886525E-03
    3.8250  9.061722E-02  6.028369E-03
    3.8750  1.324407E-01  6.241135E-03
    3.9250  8.605866E-02  6.382979E-03
    3.9750  2.517219E-01  6.808511E-03
    4.0250  3.682603E-01  7.446809E-03
    4.0750  8.582772E-01  8.971631E-03
    4.1250  1.636236E+00  1.195035E-02
    4.1750  2.091676E+00  1.585106E-02
    4.2250  2.302412E+00  2.024823E-02
    4.2750  2.502774E+00  2.514184E-02
    4.3250  1.435251E+00  2.801418E-02
    4.3750  1.056304E+00  3.017730E-02
    4.4250  8.463668E-01  3.195035E-02
    4.4750  5.130869E-01  3.304965E-02
    4.5250  5.989353E-01  3.436170E-02
    4.5750  6.017511E-01  3.570922E-02
    4.6250  6.352958E-01  3.716312E-02
    4.6750  4.246298E-01  3.815603E-02
    4.7250  2.672296E-01  3.879433E-02
    4.7750  2.761994E-01  3.946809E-02
    4.8250  5.125353E-01  4.074468E-02
    4.8750  3.626103E-01  4.166667E-02
    4.9250  4.646035E-01  4.287234E-02
    4.9750  6.026185E-01  4.446809E-02
    5.0250  3.019061E-01  4.528369E-02
    5.0750  5.662352E-01  4.684397E-02
    5.1250  4.669070E-01  4.815603E-02
    5.1750  5.445633E-01  4.971631E-02
    5.2250  4.734875E-01  5.109929E-02
    5.2750  9.052848E-01  5.379433E-02
    5.3250  6.195170E-01  5.567376E-02
    5.3750  8.948584E-01  5.843972E-02
    5.4250  8.446534E-01  6.109929E-02
    5.4750  7.518954E-01  6.351064E-02
    5.5250  7.600643E-01  6.599291E-02
    5.5750  6.825070E-01  6.826241E-02
    5.6250  4.504435E-01  6.978723E-02
    5.6750  4.631245E-01  7.138298E-02
    5.7250  4.449577E-01  7.294326E-02
    5.7750  2.385198E-01  7.379433E-02
    5.8250  1.367582E-01  7.429078E-02
    5.8750  1.536461E-01  7.485816E-02
    5.9250  1.416223E-01  7.539007E-02
    5.9750  1.392620E-01  7.592199E-02
    6.0250  2.100057E-01  7.673759E-02
    6.0750  3.682211E-01  7.819149E-02
    6.1250  3.003891E-01  7.939716E-02
    6.1750  2.260044E-01  8.031915E-02
    6.2250  1.967282E-01  8.113475E-02
    6.2750  3.451230E-01  8.258865E-02
    6.3250  3.811135E-01  8.421986E-02
    6.3750  4.811818E-01  8.631206E-02
    6.4250  4.737218E-01  8.840426E-02
    6.4750  3.320377E-01  8.989362E-02
    6.5250  3.503234E-01  9.148936E-02
    6.5750  3.373486E-01  9.304965E-02
    6.6250  3.247240E-01  9.457447E-02
    6.6750  5.058528E-01  9.698582E-02
    6.7250  4.323996E-01  9.907801E-02
    6.7750  4.910301E-01  1.014894E-01
    6.8250  3.130871E-01  1.030496E-01
    6.8750  3.926996E-01  1.050355E-01
    6.9250  3.939610E-01  1.070567E-01
    6.9750  4.837131E-01  1.095745E-01
    7.0250  3.223789E-01  1.112766E-01
    7.0750  4.171629E-01  1.135106E-01
    7.1250  3.068641E-01  1.151773E-01
    7.1750  3.090406E-01  1.168794E-01
    7.2250  3.555743E-01  1.188652E-01
    7.2750  2.943405E-01  1.205319E-01
    7.3250  3.397548E-01  1.224823E-01
    7.3750  2.986003E-01  1.242199E-01
    7.4250  3.366769E-01  1.262057E-01
    7.4750  2.788006E-01  1.278723E-01
    7.5250  2.399877E-01  1.293262E-01
    7.5750  3.003698E-01  1.311702E-01
    7.6250  2.907426E-01  1.329787E-01
    7.6750  2.475792E-01  1.345390E-01
    7.7250  3.388060E-01  1.367021E-01
    7.7750  3.673604E-01  1.390780E-01
    7.8250  4.492910E-01  1.420213E-01
    7.8750  5.558410E-01  1.457092E-01
    7.9250  5.646816E-01  1.495035E-01
    7.9750  4.690288E-01  1.526950E-01

g(r)  :HC      NB      

        r      g(r)         n(r)


g(r)  :HC      N3      

        r      g(r)         n(r)

    1.3250  0.000000E+00  0.000000E+00
    1.3750  0.000000E+00  0.000000E+00
    1.4250  2.611353E+00  7.092199E-05
    1.4750  1.096798E+01  3.900709E-04
    1.5250  1.071665E+02  3.723404E-03
    1.5750  9.117195E+02  3.397163E-02
    1.6250  4.649900E+03  1.981915E-01
    1.6750  1.509694E+04  7.646809E-01
    1.7250  4.049725E+04  2.376348E+00
    1.7750  7.694202E+04  5.618475E+00
    1.8250  8.603479E+04  9.450851E+00
    1.8750  6.996180E+04  1.274035E+01
    1.9250  4.932604E+04  1.518493E+01
    1.9750  3.582785E+04  1.705397E+01
    2.0250  2.583373E+04  1.847074E+01
    2.0750  1.893641E+04  1.956117E+01
    2.1250  1.440707E+04  2.043124E+01
    2.1750  1.120150E+04  2.113993E+01
    2.2250  8.819005E+03  2.172383E+01
    2.2750  7.594425E+03  2.224950E+01
    2.3250  6.545355E+03  2.272270E+01
    2.3750  5.988277E+03  2.317443E+01
    2.4250  5.639285E+03  2.361794E+01
    2.4750  5.511137E+03  2.406943E+01
    2.5250  5.863141E+03  2.456936E+01
    2.5750  6.508627E+03  2.514652E+01
    2.6250  7.820729E+03  2.586723E+01
    2.6750  9.898194E+03  2.681447E+01
    2.7250  1.293520E+04  2.809904E+01
    2.7750  1.719470E+04  2.986986E+01
    2.8250  2.257986E+04  3.227982E+01
    2.8750  2.966810E+04  3.555940E+01
    2.9250  3.762410E+04  3.986436E+01
    2.9750  4.526638E+04  4.522234E+01
    3.0250  5.285874E+04  5.169106E+01
    3.0750  5.737462E+04  5.894645E+01
    3.1250  5.870516E+04  6.661348E+01
    3.1750  5.804180E+04  7.443837E+01
    3.2250  5.553481E+04  8.216294E+01
    3.2750  5.296926E+04  8.976089E+01
    3.3250  5.093611E+04  9.729199E+01
    3.3750  4.894367E+04  1.047478E+02
    3.4250  4.676268E+04  1.120839E+02
    3.4750  4.469023E+04  1.193012E+02
    3.5250  4.281664E+04  1.264162E+02
    3.5750  4.078692E+04  1.333877E+02
    3.6250  3.898448E+04  1.402387E+02
    3.6750  3.718152E+04  1.469544E+02
    3.7250  3.597700E+04  1.536305E+02
    3.7750  3.487064E+04  1.602762E+02
    3.8250  3.422286E+04  1.669724E+02
    3.8750  3.349921E+04  1.736994E+02
    3.9250  3.338732E+04  1.805782E+02
    3.9750  3.338286E+04  1.876323E+02
    4.0250  3.364688E+04  1.949222E+02
    4.0750  3.388510E+04  2.024473E+02
    4.1250  3.386805E+04  2.101543E+02
    4.1750  3.394341E+04  2.180668E+02
    4.2250  3.386239E+04  2.261506E+02
    4.2750  3.384302E+04  2.344222E+02
    4.3250  3.391076E+04  2.429053E+02
    4.3750  3.407476E+04  2.516277E+02
    4.4250  3.417968E+04  2.605780E+02
    4.4750  3.407162E+04  2.697029E+02
    4.5250  3.394882E+04  2.789991E+02
    4.5750  3.379459E+04  2.884588E+02
    4.6250  3.375596E+04  2.981152E+02
    4.6750  3.387405E+04  3.080162E+02
    4.7250  3.371916E+04  3.180838E+02
    4.7750  3.394170E+04  3.284334E+02
    4.8250  3.393006E+04  3.389973E+02
    4.8750  3.385765E+04  3.497583E+02
    4.9250  3.383068E+04  3.607323E+02
    4.9750  3.380406E+04  3.719216E+02
    5.0250  3.410794E+04  3.834394E+02
    5.0750  3.436214E+04  3.952752E+02
    5.1250  3.451124E+04  4.073977E+02
    5.1750  3.457650E+04  4.197813E+02
    5.2250  3.482741E+04  4.324970E+02
    5.2750  3.497973E+04  4.455138E+02
    5.3250  3.505924E+04  4.588087E+02
    5.3750  3.513067E+04  4.723821E+02
    5.4250  3.532777E+04  4.862867E+02
    5.4750  3.523187E+04  5.004104E+02
    5.5250  3.517299E+04  5.147692E+02
    5.5750  3.520832E+04  5.294038E+02
    5.6250  3.506772E+04  5.442425E+02
    5.6750  3.492716E+04  5.592856E+02
    5.7250  3.478137E+04  5.745311E+02
    5.7750  3.475336E+04  5.900316E+02
    5.8250  3.448823E+04  6.056813E+02
    5.8750  3.440066E+04  6.215604E+02
    5.9250  3.408869E+04  6.375645E+02
    5.9750  3.387261E+04  6.537367E+02
    6.0250  3.376358E+04  6.701277E+02
    6.0750  3.368314E+04  6.867522E+02
    6.1250  3.351218E+04  7.035657E+02
    6.1750  3.336756E+04  7.205811E+02
    6.2250  3.335299E+04  7.378656E+02
    6.2750  3.344447E+04  7.554771E+02
    6.3250  3.331230E+04  7.732996E+02
    6.3750  3.331174E+04  7.914047E+02
    6.4250  3.338566E+04  8.098357E+02
    6.4750  3.343683E+04  8.285834E+02
    6.5250  3.347703E+04  8.476446E+02
    6.5750  3.367395E+04  8.671130E+02
    6.6250  3.357314E+04  8.868194E+02
    6.6750  3.369610E+04  9.068976E+02
    6.7250  3.367751E+04  9.272665E+02
    6.7750  3.371257E+04  9.479609E+02
    6.8250  3.390973E+04  9.690848E+02
    6.8750  3.392925E+04  9.905316E+02
    6.9250  3.386765E+04  1.012252E+03
    6.9750  3.386482E+04  1.034285E+03
    7.0250  3.400834E+04  1.056730E+03
    7.0750  3.395542E+04  1.079461E+03
    7.1250  3.402322E+04  1.102559E+03
    7.1750  3.400770E+04  1.125973E+03
    7.2250  3.400784E+04  1.149714E+03
    7.2750  3.398442E+04  1.173768E+03
    7.3250  3.407767E+04  1.198220E+03
    7.3750  3.417464E+04  1.223079E+03
    7.4250  3.413740E+04  1.248248E+03
    7.4750  3.413364E+04  1.273754E+03
    7.5250  3.413122E+04  1.299601E+03
    7.5750  3.410136E+04  1.325769E+03
    7.6250  3.410035E+04  1.352284E+03
    7.6750  3.410885E+04  1.379154E+03
    7.7250  3.409215E+04  1.406362E+03
    7.7750  3.399796E+04  1.433847E+03
    7.8250  3.406245E+04  1.461739E+03
    7.8750  3.398480E+04  1.489925E+03
    7.9250  3.395520E+04  1.518445E+03
    7.9750  3.393484E+04  1.547308E+03

g(r)  :HC      OW      

        r      g(r)         n(r)

    4.2250  0.000000E+00  0.000000E+00
    4.2750  0.000000E+00  0.000000E+00
    4.3250  3.410260E-04  1.063830E-04
    4.3750  0.000000E+00  1.063830E-04
    4.4250  9.773603E-04  4.255319E-04
    4.4750  4.247298E-04  5.673759E-04
    4.5250  6.230932E-04  7.801418E-04
    4.5750  1.320688E-03  1.241135E-03
    4.6250  2.485167E-03  2.127660E-03
    4.6750  2.335002E-03  2.978723E-03
    4.7250  1.904871E-03  3.687943E-03
    4.7750  1.025853E-03  4.078014E-03
    4.8250  1.278712E-03  4.574468E-03
    4.8750  2.415762E-03  5.531915E-03
    4.9250  3.331277E-03  6.879433E-03
    4.9750  2.061887E-03  7.730496E-03
    5.0250  1.600005E-03  8.404255E-03
    5.0750  1.155835E-03  8.900709E-03
    5.1250  8.095658E-04  9.255319E-03
    5.1750  3.175991E-04  9.397163E-03
    5.2250  7.009870E-04  9.716312E-03
    5.2750  4.585075E-04  9.929078E-03
    5.3250  3.749479E-04  1.010638E-02
    5.3750  6.624083E-04  1.042553E-02
    5.4250  1.445010E-04  1.049645E-02
    5.4750  5.674950E-04  1.078014E-02
    5.5250  2.786351E-04  1.092199E-02
    5.5750  4.104894E-04  1.113475E-02
    5.6250  6.720405E-05  1.117021E-02
    5.6750  1.320501E-04  1.124113E-02
    5.7250  0.000000E+00  1.124113E-02
    5.7750  6.375829E-05  1.127660E-02
    5.8250  6.266843E-05  1.131206E-02
    5.8750  6.160628E-05  1.134752E-02
    5.9250  0.000000E+00  1.134752E-02
    5.9750  1.191228E-04  1.141844E-02
    6.0250  5.857695E-05  1.145390E-02
    6.0750  5.761669E-05  1.148936E-02
    6.1250  5.101187E-04  1.180851E-02
    6.1750  3.345941E-04  1.202128E-02
    6.2250  3.841142E-04  1.226950E-02
    6.2750  3.240148E-04  1.248227E-02
    6.3250  8.504328E-04  1.304965E-02
    6.3750  8.894666E-04  1.365248E-02
    6.4250  1.236249E-03  1.450355E-02
    6.4750  1.470820E-03  1.553191E-02
    6.5250  2.047689E-03  1.698582E-02
    6.5750  1.377234E-03  1.797872E-02
    6.6250  1.308077E-03  1.893617E-02
    6.6750  1.336278E-03  1.992908E-02
    6.7250  1.457533E-03  2.102837E-02
    6.7750  1.575077E-03  2.223404E-02
    6.8250  1.460784E-03  2.336879E-02
    6.8750  3.419083E-03  2.606383E-02
    6.9250  1.684944E-03  2.741135E-02
    6.9750  1.791995E-03  2.886525E-02
    7.0250  2.412886E-03  3.085106E-02
    7.0750  1.401853E-03  3.202128E-02
    7.1250  1.842996E-03  3.358156E-02
    7.1750  1.652182E-03  3.500000E-02
    7.2250  1.384984E-03  3.620567E-02
    7.2750  1.084774E-03  3.716312E-02
    7.3250  4.755625E-04  3.758865E-02
    7.3750  8.209882E-04  3.833333E-02
    7.4250  4.242692E-04  3.872340E-02
    7.4750  4.186123E-04  3.911348E-02
    7.5250  5.257227E-04  3.960993E-02
    7.5750  9.264383E-04  4.049645E-02
    7.6250  5.851700E-04  4.106383E-02
    7.6750  5.053742E-04  4.156028E-02
    7.7250  1.104604E-03  4.265957E-02
    7.7750  1.160794E-03  4.382979E-02
    7.8250  9.376417E-04  4.478723E-02
    7.8750  8.229094E-04  4.563830E-02
    7.9250  9.141282E-04  4.659574E-02
    7.9750  7.355348E-04  4.737589E-02

g(r)  :HC      HW      

        r      g(r)         n(r)

    4.4250  0.000000E+00  0.000000E+00
    4.4750  0.000000E+00  0.000000E+00
    4.5250  1.038489E-04  7.092199E-05
    4.5750  2.539784E-04  2.482270E-04
    4.6250  2.485167E-04  4.255319E-04
    4.6750  3.891670E-04  7.092199E-04
    4.7250  1.428654E-04  8.156028E-04
    4.7750  9.325940E-05  8.865248E-04
    4.8250  9.133660E-05  9.574468E-04
    4.8750  4.473632E-05  9.929078E-04
    4.9250  8.766518E-05  1.063830E-03
    4.9750  4.295597E-05  1.099291E-03
    5.0250  4.210538E-05  1.134752E-03
    5.0750  2.476789E-04  1.347518E-03
    5.1250  3.238263E-04  1.631206E-03
    5.1750  1.984994E-04  1.808511E-03
    5.2250  2.336623E-04  2.021277E-03
    5.2750  1.910448E-04  2.198582E-03
    5.3250  1.874740E-04  2.375887E-03
    5.3750  1.840023E-04  2.553191E-03
    5.4250  4.335029E-04  2.978723E-03
    5.4750  4.965581E-04  3.475177E-03
    5.5250  3.831232E-04  3.865248E-03
    5.5750  2.052447E-04  4.078014E-03
    5.6250  4.032243E-04  4.503546E-03
    5.6750  6.272381E-04  5.177305E-03
    5.7250  7.785219E-04  6.028369E-03
    5.7750  4.463080E-04  6.524823E-03
    5.8250  2.506737E-04  6.808511E-03
    5.8750  3.080314E-04  7.163121E-03
    5.9250  1.211418E-04  7.304965E-03
    5.9750  2.382456E-04  7.588652E-03
    6.0250  2.050193E-04  7.836879E-03
    6.0750  2.880835E-04  8.191489E-03
    6.1250  2.550594E-04  8.510638E-03
    6.1750  3.903598E-04  9.007092E-03
    6.2250  6.859182E-04  9.893617E-03
    6.2750  5.940271E-04  1.067376E-02
    6.3250  3.720643E-04  1.117021E-02
    6.3750  2.354470E-04  1.148936E-02
    6.4250  3.863280E-04  1.202128E-02
    6.4750  4.564615E-04  1.265957E-02
    6.5250  6.992109E-04  1.365248E-02
    6.5750  3.934955E-04  1.421986E-02
    6.6250  2.906838E-04  1.464539E-02
    6.6750  1.193105E-04  1.482270E-02
    6.7250  5.642064E-04  1.567376E-02
    6.7750  5.095836E-04  1.645390E-02
    6.8250  3.423713E-04  1.698582E-02
    6.8750  2.924216E-04  1.744681E-02
    6.9250  2.882141E-04  1.790780E-02
    6.9750  7.211689E-04  1.907801E-02
    7.0250  5.816780E-04  2.003546E-02
    7.0750  5.522453E-04  2.095745E-02
    7.1250  3.560334E-04  2.156028E-02
    7.1750  3.923931E-04  2.223404E-02
    7.2250  3.055112E-04  2.276596E-02
    7.2750  2.812378E-04  2.326241E-02
    7.3250  2.972266E-04  2.379433E-02
    7.3750  2.150207E-04  2.418440E-02
    7.4250  2.507045E-04  2.464539E-02
    7.4750  5.708350E-05  2.475177E-02
    7.5250  7.510325E-05  2.489362E-02
    7.5750  1.297014E-04  2.514184E-02
    7.6250  2.194388E-04  2.556738E-02
    7.6750  4.873251E-04  2.652482E-02
    7.7250  1.781619E-04  2.687943E-02
    7.7750  1.231145E-04  2.712766E-02
    7.8250  1.736374E-04  2.748227E-02
    7.8750  1.028637E-04  2.769504E-02
    7.9250  1.692830E-04  2.804965E-02
    7.9750  8.358350E-05  2.822695E-02

g(r)  :CT      CT      

        r      g(r)         n(r)

    1.8750  0.000000E+00  0.000000E+00
    1.9250  0.000000E+00  0.000000E+00
    1.9750  5.546612E-02  1.388889E-04
    2.0250  2.110440E-01  6.944444E-04
    2.0750  3.517434E-01  1.666667E-03
    2.1250  9.103342E-01  4.305556E-03
    2.1750  1.234842E+00  8.055556E-03
    2.2250  1.048861E+00  1.138889E-02
    2.2750  1.212280E+00  1.541667E-02
    2.3250  1.640992E+00  2.111111E-02
    2.3750  1.841124E+00  2.777778E-02
    2.4250  3.200852E+00  3.986111E-02
    2.4750  3.920514E+00  5.527778E-02
    2.5250  4.547294E+00  7.388889E-02
    2.5750  5.514470E+00  9.736111E-02
    2.6250  7.284528E+00  1.295833E-01
    2.6750  7.105470E+00  1.622222E-01
    2.7250  7.779492E+00  1.993056E-01
    2.7750  5.338276E+00  2.256944E-01
    2.8250  7.645150E+00  2.648611E-01
    2.8750  1.047029E+01  3.204167E-01
    2.9250  8.547509E+00  3.673611E-01
    2.9750  9.191552E+00  4.195833E-01
    3.0250  8.961150E+00  4.722222E-01
    3.0750  6.498359E+00  5.116667E-01
    3.1250  7.444150E+00  5.583333E-01
    3.1750  5.794987E+00  5.958333E-01
    3.2250  5.179840E+00  6.304167E-01
    3.2750  4.558926E+00  6.618056E-01
    3.3250  4.735971E+00  6.954167E-01
    3.3750  4.235791E+00  7.263889E-01
    3.4250  4.979894E+00  7.638889E-01
    3.4750  6.665166E+00  8.155556E-01
    3.5250  5.519744E+00  8.595833E-01
    3.5750  4.909350E+00  8.998611E-01
    3.6250  5.482852E+00  9.461111E-01
    3.6750  4.325413E+00  9.836111E-01
    3.7250  4.132111E+00  1.020417E+00
    3.7750  4.448489E+00  1.061111E+00
    3.8250  4.066762E+00  1.099306E+00
    3.8750  4.351537E+00  1.141250E+00
    3.9250  4.606529E+00  1.186806E+00
    3.9750  5.271885E+00  1.240278E+00
    4.0250  4.968105E+00  1.291944E+00
    4.0750  4.299703E+00  1.337778E+00
    4.1250  4.946312E+00  1.391806E+00
    4.1750  5.995345E+00  1.458889E+00
    4.2250  5.333095E+00  1.520000E+00
    4.2750  5.043332E+00  1.579167E+00
    4.3250  4.927399E+00  1.638333E+00
    4.3750  4.668468E+00  1.695694E+00
    4.4250  4.884007E+00  1.757083E+00
    4.4750  4.310895E+00  1.812500E+00
    4.5250  4.332389E+00  1.869444E+00
    4.5750  4.765402E+00  1.933472E+00
    4.6250  3.803166E+00  1.985694E+00
    4.6750  4.167733E+00  2.044167E+00
    4.7250  4.923129E+00  2.114722E+00
    4.7750  5.361458E+00  2.193194E+00
    4.8250  5.074337E+00  2.269028E+00
    4.8750  5.316734E+00  2.350139E+00
    4.9250  5.013087E+00  2.428194E+00
    4.9750  4.493228E+00  2.499583E+00
    5.0250  4.489942E+00  2.572361E+00
    5.0750  4.469112E+00  2.646250E+00
    5.1250  4.588272E+00  2.723611E+00
    5.1750  4.572751E+00  2.802222E+00
    5.2250  4.208272E+00  2.875972E+00
    5.2750  4.556534E+00  2.957361E+00
    5.3250  4.143264E+00  3.032778E+00
    5.3750  4.725573E+00  3.120417E+00
    5.4250  5.219645E+00  3.219028E+00
    5.4750  4.763847E+00  3.310694E+00
    5.5250  4.316532E+00  3.395278E+00
    5.5750  4.378680E+00  3.482639E+00
    5.6250  3.890895E+00  3.561667E+00
    5.6750  4.138389E+00  3.647222E+00
    5.7250  3.828771E+00  3.727778E+00
    5.7750  4.113085E+00  3.815833E+00
    5.8250  4.272336E+00  3.908889E+00
    5.8750  4.331565E+00  4.004861E+00
    5.9250  3.845833E+00  4.091528E+00
    5.9750  4.090822E+00  4.185278E+00
    6.0250  3.987445E+00  4.278194E+00
    6.0750  4.133132E+00  4.376111E+00
    6.1250  4.129368E+00  4.475556E+00
    6.1750  3.960630E+00  4.572500E+00
    6.2250  4.349522E+00  4.680694E+00
    6.2750  4.368401E+00  4.791111E+00
    6.3250  4.602475E+00  4.909306E+00
    6.3750  4.397467E+00  5.024028E+00
    6.4250  4.067227E+00  5.131806E+00
    6.4750  4.169796E+00  5.244028E+00
    6.5250  4.497439E+00  5.366944E+00
    6.5750  4.649511E+00  5.495972E+00
    6.6250  3.943677E+00  5.607083E+00
    6.6750  4.181034E+00  5.726667E+00
    6.7250  3.774640E+00  5.836250E+00
    6.7750  3.492873E+00  5.939167E+00
    6.8250  3.674129E+00  6.049028E+00
    6.8750  3.826874E+00  6.165139E+00
    6.9250  3.600366E+00  6.275972E+00
    6.9750  3.904716E+00  6.397917E+00
    7.0250  3.546820E+00  6.510278E+00
    7.0750  3.215906E+00  6.613611E+00
    7.1250  3.124047E+00  6.715417E+00
    7.1750  2.975588E+00  6.813750E+00
    7.2250  3.038167E+00  6.915556E+00
    7.2750  3.303154E+00  7.027778E+00
    7.3250  3.516290E+00  7.148889E+00
    7.3750  3.249986E+00  7.262361E+00
    7.4250  3.151419E+00  7.373889E+00
    7.4750  3.415307E+00  7.496389E+00
    7.5250  2.930663E+00  7.602917E+00
    7.5750  2.447164E+00  7.693056E+00
    7.6250  2.474717E+00  7.785417E+00
    7.6750  2.394829E+00  7.875972E+00
    7.7250  2.458195E+00  7.970139E+00
    7.7750  2.612797E+00  8.071528E+00
    7.8250  2.809197E+00  8.181944E+00
    7.8750  2.902725E+00  8.297500E+00
    7.9250  2.721525E+00  8.407222E+00
    7.9750  2.524215E+00  8.510278E+00

g(r)  :CT      C       

        r      g(r)         n(r)

    2.6250  0.000000E+00  0.000000E+00
    2.6750  0.000000E+00  0.000000E+00
    2.7250  4.661868E-02  1.388889E-04
    2.7750  6.743086E-01  2.222222E-03
    2.8250  8.892232E-01  5.069444E-03
    2.8750  1.884651E-01  5.694444E-03
    2.9250  2.630003E-01  6.597222E-03
    2.9750  4.497994E-01  8.194444E-03
    3.0250  5.674607E-02  8.402778E-03
    3.0750  3.111890E-01  9.583333E-03
    3.1250  4.785525E-01  1.145833E-02
    3.1750  2.918957E-01  1.263889E-02
    3.2250  3.661253E-01  1.416667E-02
    3.2750  2.097913E-01  1.506944E-02
    3.3250  2.348415E-01  1.611111E-02
    3.3750  3.646959E-01  1.777778E-02
    3.4250  5.902096E-01  2.055556E-02
    3.4750  7.453519E-01  2.416667E-02
    3.5250  4.596884E-01  2.645833E-02
    3.5750  5.146353E-01  2.909722E-02
    3.6250  3.556444E-01  3.097222E-02
    3.6750  4.357453E-01  3.333333E-02
    3.7250  3.243317E-01  3.513889E-02
    3.7750  5.222799E-01  3.812500E-02
    3.8250  4.377315E-01  4.069444E-02
    3.8750  5.763625E-01  4.416667E-02
    3.9250  9.100704E-01  4.979167E-02
    3.9750  7.558650E-01  5.458333E-02
    4.0250  6.837822E-01  5.902778E-02
    4.0750  4.794820E-01  6.222222E-02
    4.1250  2.136197E-01  6.368056E-02
    4.1750  1.588828E-01  6.479167E-02
    4.2250  2.811996E-01  6.680556E-02
    4.2750  3.504287E-01  6.937500E-02
    4.3250  7.402665E-01  7.493056E-02
    4.3750  3.888506E-01  7.791667E-02
    4.4250  2.033161E-01  7.951389E-02
    4.4750  2.420152E-01  8.145833E-02
    4.5250  2.282429E-01  8.333333E-02
    4.5750  3.969446E-01  8.666667E-02
    4.6250  1.942042E-01  8.833333E-02
    4.6750  3.167873E-01  9.111111E-02
    4.7250  3.721420E-01  9.444444E-02
    4.7750  2.884749E-01  9.708333E-02
    4.8250  3.643114E-01  1.004861E-01
    4.8750  3.204607E-01  1.035417E-01
    4.9250  2.426263E-01  1.059028E-01
    4.9750  2.447673E-01  1.083333E-01
    5.0250  3.564534E-01  1.119444E-01
    5.0750  1.411298E-01  1.134028E-01
    5.1250  4.612985E-02  1.138889E-01
    5.1750  7.755902E-02  1.147222E-01
    5.2250  7.608175E-02  1.155556E-01
    5.2750  6.220524E-02  1.162500E-01
    5.3250  2.197532E-01  1.187500E-01
    5.3750  1.198243E-01  1.201389E-01
    5.4250  5.881290E-02  1.208333E-01
    5.4750  4.619488E-02  1.213889E-01
    5.5250  6.804385E-02  1.222222E-01
    5.5750  1.169504E-01  1.236806E-01
    5.6250  1.859971E-01  1.260417E-01
    5.6750  2.794756E-01  1.296528E-01
    5.7250  4.119230E-01  1.350694E-01
    5.7750  2.335506E-01  1.381944E-01
    5.8250  1.938493E-01  1.408333E-01
    5.8750  1.454303E-01  1.428472E-01
    5.9250  1.281944E-01  1.446528E-01
    5.9750  1.066644E-01  1.461806E-01
    6.0250  9.536490E-02  1.475694E-01
    6.0750  1.360123E-01  1.495833E-01
    6.1250  1.476422E-01  1.518056E-01
    6.1750  1.316427E-01  1.538194E-01
    6.2250  1.072026E-01  1.554861E-01
    6.2750  1.274804E-01  1.575000E-01
    6.3250  1.168196E-01  1.593750E-01
    6.3750  1.618438E-01  1.620139E-01
    6.4250  1.970718E-01  1.652778E-01
    6.4750  1.279838E-01  1.674306E-01
    6.5250  1.178990E-01  1.694444E-01
    6.5750  1.721670E-01  1.724306E-01
    6.6250  1.616908E-01  1.752778E-01
    6.6750  1.670471E-01  1.782639E-01
    6.7250  1.798815E-01  1.815278E-01
    6.7750  1.847782E-01  1.849306E-01
    6.8250  1.449214E-01  1.876389E-01
    6.8750  1.062003E-01  1.896528E-01
    6.9250  1.299380E-01  1.921528E-01
    6.9750  8.538786E-02  1.938194E-01
    7.0250  1.052209E-01  1.959028E-01
    7.0750  4.841149E-02  1.968750E-01
    7.1250  7.842084E-02  1.984722E-01
    7.1750  6.724494E-02  1.998611E-01
    7.2250  6.963331E-02  2.013194E-01
    7.2750  8.176124E-02  2.030556E-01
    7.3250  7.419695E-02  2.046528E-01
    7.3750  5.091778E-02  2.057639E-01
    7.4250  4.395504E-02  2.067361E-01
    7.4750  3.717341E-02  2.075694E-01
    7.5250  7.641886E-02  2.093056E-01
    7.5750  1.297110E-01  2.122917E-01
    7.6250  8.931310E-02  2.143750E-01
    7.6750  2.086293E-01  2.193056E-01
    7.7250  1.711310E-01  2.234028E-01
    7.7750  1.002169E-01  2.258333E-01
    7.8250  1.441701E-01  2.293750E-01
    7.8750  1.563006E-01  2.332639E-01
    7.9250  1.598465E-01  2.372917E-01
    7.9750  1.687346E-01  2.415972E-01

g(r)  :CT      O       

        r      g(r)         n(r)

    2.6250  0.000000E+00  0.000000E+00
    2.6750  0.000000E+00  0.000000E+00
    2.7250  3.884890E-02  6.944444E-05
    2.7750  2.996927E-01  6.250000E-04
    2.8250  2.024248E+00  4.513889E-03
    2.8750  2.059156E+00  8.611111E-03
    2.9250  1.854489E+00  1.243056E-02
    2.9750  1.890461E+00  1.645833E-02
    3.0250  2.837303E+00  2.270833E-02
    3.0750  4.637327E+00  3.326389E-02
    3.1250  4.106099E+00  4.291667E-02
    3.1750  5.351420E+00  5.590278E-02
    3.2250  9.735604E+00  8.027778E-02
    3.2750  7.530970E+00  9.972222E-02
    3.3250  6.419002E+00  1.168056E-01
    3.3750  6.128917E+00  1.336111E-01
    3.4250  4.721677E+00  1.469444E-01
    3.4750  5.757366E+00  1.636806E-01
    3.5250  8.775870E+00  1.899306E-01
    3.5750  7.155237E+00  2.119444E-01
    3.6250  5.861547E+00  2.304861E-01
    3.6750  4.571053E+00  2.453472E-01
    3.7250  5.842129E+00  2.648611E-01
    3.7750  6.356430E+00  2.866667E-01
    3.8250  6.565973E+00  3.097917E-01
    3.8750  6.724229E+00  3.340972E-01
    3.9250  8.108240E+00  3.641667E-01
    3.9750  7.996833E+00  3.945833E-01
    4.0250  6.410458E+00  4.195833E-01
    4.0750  7.174858E+00  4.482639E-01
    4.1250  6.628991E+00  4.754167E-01
    4.1750  5.560899E+00  4.987500E-01
    4.2250  7.126955E+00  5.293750E-01
    4.2750  6.645518E+00  5.586111E-01
    4.3250  7.633998E+00  5.929861E-01
    4.3750  8.545670E+00  6.323611E-01
    4.4250  7.543323E+00  6.679167E-01
    4.4750  7.692625E+00  7.050000E-01
    4.5250  7.805345E+00  7.434722E-01
    4.5750  8.531552E+00  7.864583E-01
    4.6250  8.509922E+00  8.302778E-01
    4.6750  8.328866E+00  8.740972E-01
    4.7250  9.264786E+00  9.238889E-01
    4.7750  9.109734E+00  9.738889E-01
    4.8250  8.537773E+00  1.021736E+00
    4.8750  7.841576E+00  1.066597E+00
    4.9250  7.897248E+00  1.112708E+00
    4.9750  7.144874E+00  1.155278E+00
    5.0250  6.455006E+00  1.194514E+00
    5.0750  6.496453E+00  1.234792E+00
    5.1250  6.403262E+00  1.275278E+00
    5.1750  5.536852E+00  1.310972E+00
    5.2250  5.748399E+00  1.348750E+00
    5.2750  5.774720E+00  1.387431E+00
    5.3250  4.934274E+00  1.421111E+00
    5.3750  5.681671E+00  1.460625E+00
    5.4250  5.214744E+00  1.497569E+00
    5.4750  6.428788E+00  1.543958E+00
    5.5250  5.273398E+00  1.582708E+00
    5.5750  4.362436E+00  1.615347E+00
    5.6250  4.349050E+00  1.648472E+00
    5.6750  4.586267E+00  1.684028E+00
    5.7250  4.752957E+00  1.721528E+00
    5.7750  4.904562E+00  1.760903E+00
    5.8250  4.625176E+00  1.798681E+00
    5.8750  5.215430E+00  1.842014E+00
    5.9250  4.733333E+00  1.882014E+00
    5.9750  4.145366E+00  1.917639E+00
    6.0250  4.315262E+00  1.955347E+00
    6.0750  4.213254E+00  1.992778E+00
    6.1250  5.021373E+00  2.038125E+00
    6.1750  4.501576E+00  2.079444E+00
    6.2250  4.920897E+00  2.125347E+00
    6.2750  4.593690E+00  2.168889E+00
    6.3250  4.788160E+00  2.215000E+00
    6.3750  4.429410E+00  2.258333E+00
    6.4250  4.297843E+00  2.301042E+00
    6.4750  4.562005E+00  2.347083E+00
    6.5250  5.291902E+00  2.401319E+00
    6.5750  5.191704E+00  2.455347E+00
    6.6250  4.817859E+00  2.506250E+00
    6.6750  4.137330E+00  2.550625E+00
    6.7250  4.178098E+00  2.596111E+00
    6.7750  4.864568E+00  2.649861E+00
    6.8250  5.041283E+00  2.706389E+00
    6.8750  4.894980E+00  2.762083E+00
    6.9250  4.289157E+00  2.811597E+00
    6.9750  4.150799E+00  2.860208E+00
    7.0250  3.945783E+00  2.907083E+00
    7.0750  3.596282E+00  2.950417E+00
    7.1250  3.625543E+00  2.994722E+00
    7.1750  3.620019E+00  3.039583E+00
    7.2250  3.382189E+00  3.082083E+00
    7.2750  3.205041E+00  3.122917E+00
    7.3250  3.150682E+00  3.163611E+00
    7.3750  3.452862E+00  3.208819E+00
    7.4250  2.898939E+00  3.247292E+00
    7.4750  3.170066E+00  3.289931E+00
    7.5250  3.301295E+00  3.334931E+00
    7.5750  3.458960E+00  3.382708E+00
    7.6250  2.952294E+00  3.424028E+00
    7.6750  3.036388E+00  3.467083E+00
    7.7250  2.566965E+00  3.503958E+00
    7.7750  2.529283E+00  3.540764E+00
    7.8250  3.142531E+00  3.587083E+00
    7.8750  3.065538E+00  3.632847E+00
    7.9250  3.371475E+00  3.683819E+00
    7.9750  2.648951E+00  3.724375E+00

g(r)  :CT      N       

        r      g(r)         n(r)

    2.6250  0.000000E+00  0.000000E+00
    2.6750  0.000000E+00  0.000000E+00
    2.7250  6.357092E-02  1.388889E-04
    2.7750  1.839023E-01  5.555556E-04
    2.8250  3.549006E-01  1.388889E-03
    2.8750  9.708810E-01  3.750000E-03
    2.9250  3.062206E+00  1.145833E-02
    2.9750  3.760180E+00  2.125000E-02
    3.0250  4.307542E+00  3.284722E-02
    3.0750  5.241954E+00  4.743056E-02
    3.1250  8.483431E+00  7.180556E-02
    3.1750  1.051293E+01  1.029861E-01
    3.2250  1.077951E+01  1.359722E-01
    3.2750  1.223538E+01  1.745833E-01
    3.3250  1.086676E+01  2.099306E-01
    3.3750  1.168685E+01  2.490972E-01
    3.4250  1.360165E+01  2.960417E-01
    3.4750  1.479628E+01  3.486111E-01
    3.5250  1.540526E+01  4.049306E-01
    3.5750  1.586382E+01  4.645833E-01
    3.6250  1.758464E+01  5.325694E-01
    3.6750  1.836771E+01  6.055556E-01
    3.7250  1.823515E+01  6.800000E-01
    3.7750  1.941159E+01  7.613889E-01
    3.8250  1.837504E+01  8.404861E-01
    3.8750  1.815542E+01  9.206944E-01
    3.9250  1.853847E+01  1.004722E+00
    3.9750  1.807503E+01  1.088750E+00
    4.0250  1.736651E+01  1.171528E+00
    4.0750  1.387276E+01  1.239306E+00
    4.1250  1.513370E+01  1.315069E+00
    4.1750  1.540983E+01  1.394097E+00
    4.2250  1.421424E+01  1.468750E+00
    4.2750  1.427114E+01  1.545486E+00
    4.3250  1.237843E+01  1.613611E+00
    4.3750  1.273835E+01  1.685347E+00
    4.4250  1.301866E+01  1.760347E+00
    4.4750  1.414374E+01  1.843681E+00
    4.5250  1.465135E+01  1.931944E+00
    4.5750  1.425392E+01  2.019722E+00
    4.6250  1.498462E+01  2.114028E+00
    4.6750  1.535698E+01  2.212778E+00
    4.7250  1.485396E+01  2.310347E+00
    4.7750  1.531056E+01  2.413056E+00
    4.8250  1.606958E+01  2.523125E+00
    4.8750  1.625808E+01  2.636806E+00
    4.9250  1.691248E+01  2.757500E+00
    4.9750  1.723225E+01  2.882986E+00
    5.0250  1.708733E+01  3.009931E+00
    5.0750  1.637656E+01  3.134028E+00
    5.1250  1.645398E+01  3.261181E+00
    5.1750  1.725688E+01  3.397153E+00
    5.2250  1.734318E+01  3.536458E+00
    5.2750  1.556545E+01  3.663889E+00
    5.3250  1.661467E+01  3.802500E+00
    5.3750  1.651125E+01  3.942847E+00
    5.4250  1.636870E+01  4.084583E+00
    5.4750  1.709473E+01  4.235347E+00
    5.5250  1.700323E+01  4.388056E+00
    5.5750  1.718564E+01  4.545208E+00
    5.6250  1.900005E+01  4.722083E+00
    5.6750  1.955352E+01  4.907361E+00
    5.7250  1.888940E+01  5.089514E+00
    5.7750  1.886098E+01  5.274583E+00
    5.8250  1.935942E+01  5.467847E+00
    5.8750  1.955786E+01  5.666458E+00
    5.9250  1.881903E+01  5.860833E+00
    5.9750  1.910703E+01  6.061528E+00
    6.0250  1.935691E+01  6.268264E+00
    6.0750  1.978147E+01  6.483056E+00
    6.1250  1.974295E+01  6.700972E+00
    6.1750  2.040875E+01  6.929931E+00
    6.2250  2.092278E+01  7.168472E+00
    6.2750  2.086642E+01  7.410208E+00
    6.3250  2.161752E+01  7.664653E+00
    6.3750  2.103583E+01  7.916181E+00
    6.4250  2.101845E+01  8.171458E+00
    6.4750  2.280627E+01  8.452778E+00
    6.5250  2.190371E+01  8.727153E+00
    6.5750  2.217242E+01  9.009167E+00
    6.6250  2.254349E+01  9.300278E+00
    6.6750  2.223351E+01  9.591736E+00
    6.7250  2.342808E+01  9.903472E+00
    6.7750  2.425085E+01  1.023097E+01
    6.8250  2.332424E+01  1.055062E+01
    6.8750  2.367035E+01  1.087979E+01
    6.9250  2.406806E+01  1.121937E+01
    6.9750  2.491288E+01  1.157597E+01
    7.0250  2.347860E+01  1.191687E+01
    7.0750  2.407686E+01  1.227146E+01
    7.1250  2.378662E+01  1.262674E+01
    7.1750  2.349752E+01  1.298264E+01
    7.2250  2.387428E+01  1.334931E+01
    7.2750  2.418051E+01  1.372583E+01
    7.3250  2.427384E+01  1.410903E+01
    7.3750  2.485279E+01  1.450674E+01
    7.4250  2.557241E+01  1.492153E+01
    7.4750  2.547223E+01  1.534028E+01
    7.5250  2.498063E+01  1.575646E+01
    7.5750  2.527719E+01  1.618319E+01
    7.6250  2.486964E+01  1.660861E+01
    7.6750  2.475903E+01  1.703771E+01
    7.7250  2.568151E+01  1.748861E+01
    7.7750  2.603557E+01  1.795167E+01
    7.8250  2.595833E+01  1.841931E+01
    7.8750  2.526056E+01  1.888021E+01
    7.9250  2.555540E+01  1.935243E+01
    7.9750  2.576295E+01  1.983451E+01

g(r)  :CT      H       

        r      g(r)         n(r)

    2.2750  0.000000E+00  0.000000E+00
    2.3250  0.000000E+00  0.000000E+00
    2.3750  8.368747E-02  1.388889E-04
    2.4250  4.414968E-01  9.027778E-04
    2.4750  8.862095E-01  2.500000E-03
    2.5250  2.221202E+00  6.666667E-03
    2.5750  5.517436E+00  1.743056E-02
    2.6250  7.021919E+00  3.166667E-02
    2.6750  7.289635E+00  4.701389E-02
    2.7250  9.440282E+00  6.763889E-02
    2.7750  8.398207E+00  8.666667E-02
    2.8250  8.872515E+00  1.075000E-01
    2.8750  7.795603E+00  1.264583E-01
    2.9250  1.197295E+01  1.565972E-01
    2.9750  1.306729E+01  1.906250E-01
    3.0250  1.065278E+01  2.193056E-01
    3.0750  1.168207E+01  2.518056E-01
    3.1250  1.353482E+01  2.906944E-01
    3.1750  1.554696E+01  3.368056E-01
    3.2250  1.513671E+01  3.831250E-01
    3.2750  1.595441E+01  4.334722E-01
    3.3250  1.276684E+01  4.750000E-01
    3.3750  1.533381E+01  5.263889E-01
    3.4250  1.348092E+01  5.729167E-01
    3.4750  1.352579E+01  6.209722E-01
    3.5250  1.361969E+01  6.707639E-01
    3.5750  1.359228E+01  7.218750E-01
    3.6250  1.519572E+01  7.806250E-01
    3.6750  1.632297E+01  8.454861E-01
    3.7250  1.554751E+01  9.089583E-01
    3.7750  1.538683E+01  9.734722E-01
    3.8250  1.682631E+01  1.045903E+00
    3.8750  1.933434E+01  1.131319E+00
    3.9250  2.152608E+01  1.228889E+00
    3.9750  2.597726E+01  1.349653E+00
    4.0250  2.884706E+01  1.487153E+00
    4.0750  3.586165E+01  1.662361E+00
    4.1250  3.997739E+01  1.862500E+00
    4.1750  4.417123E+01  2.089028E+00
    4.2250  3.886108E+01  2.293125E+00
    4.2750  3.709206E+01  2.492569E+00
    4.3250  3.729934E+01  2.697847E+00
    4.3750  3.710523E+01  2.906806E+00
    4.4250  3.917653E+01  3.132500E+00
    4.4750  4.061612E+01  3.371806E+00
    4.5250  4.249007E+01  3.627778E+00
    4.5750  4.441945E+01  3.901319E+00
    4.6250  3.900636E+01  4.146806E+00
    4.6750  3.947242E+01  4.400625E+00
    4.7250  3.579753E+01  4.635764E+00
    4.7750  3.343686E+01  4.860069E+00
    4.8250  3.784715E+01  5.119306E+00
    4.8750  3.828645E+01  5.387014E+00
    4.9250  3.873912E+01  5.663472E+00
    4.9750  3.527510E+01  5.920347E+00
    5.0250  3.551136E+01  6.184167E+00
    5.0750  3.517249E+01  6.450694E+00
    5.1250  3.311464E+01  6.706597E+00
    5.1750  3.320936E+01  6.968264E+00
    5.2250  3.301775E+01  7.233472E+00
    5.2750  3.367566E+01  7.509167E+00
    5.3250  3.339583E+01  7.787778E+00
    5.3750  3.455843E+01  8.081528E+00
    5.4250  3.473436E+01  8.382292E+00
    5.4750  3.337843E+01  8.676667E+00
    5.5250  3.353479E+01  8.977847E+00
    5.5750  3.430293E+01  9.291528E+00
    5.6250  3.370327E+01  9.605278E+00
    5.6750  3.437990E+01  9.931042E+00
    5.7250  3.566878E+01  1.027500E+01
    5.7750  3.786351E+01  1.064653E+01
    5.8250  3.985968E+01  1.104444E+01
    5.8750  3.618205E+01  1.141188E+01
    5.9250  3.349640E+01  1.175785E+01
    5.9750  3.147702E+01  1.208847E+01
    6.0250  3.136638E+01  1.242347E+01
    6.0750  3.124232E+01  1.276271E+01
    6.1250  3.152077E+01  1.311063E+01
    6.1750  3.256610E+01  1.347597E+01
    6.2250  3.432920E+01  1.386736E+01
    6.2750  3.272330E+01  1.424646E+01
    6.3250  3.385407E+01  1.464493E+01
    6.3750  3.552627E+01  1.506972E+01
    6.4250  3.423790E+01  1.548556E+01
    6.4750  3.348598E+01  1.589861E+01
    6.5250  3.152227E+01  1.629347E+01
    6.5750  3.196192E+01  1.670000E+01
    6.6250  3.091126E+01  1.709917E+01
    6.6750  3.168422E+01  1.751451E+01
    6.7250  3.075556E+01  1.792375E+01
    6.7750  3.033413E+01  1.833340E+01
    6.8250  3.109729E+01  1.875958E+01
    6.8750  2.878395E+01  1.915986E+01
    6.9250  2.818769E+01  1.955757E+01
    6.9750  2.889118E+01  1.997111E+01
    7.0250  2.961968E+01  2.040118E+01
    7.0750  2.925437E+01  2.083201E+01
    7.1250  2.886383E+01  2.126312E+01
    7.1750  2.787608E+01  2.168535E+01
    7.2250  2.763628E+01  2.210979E+01
    7.2750  2.728893E+01  2.253472E+01
    7.3250  2.799982E+01  2.297674E+01
    7.3750  2.835918E+01  2.343056E+01
    7.4250  2.831247E+01  2.388979E+01
    7.4750  2.719995E+01  2.433694E+01
    7.5250  2.744410E+01  2.479417E+01
    7.5750  2.629321E+01  2.523806E+01
    7.6250  2.607537E+01  2.568410E+01
    7.6750  2.503551E+01  2.611799E+01
    7.7250  2.534532E+01  2.656299E+01
    7.7750  2.492277E+01  2.700625E+01
    7.8250  2.478261E+01  2.745271E+01
    7.8750  2.497891E+01  2.790847E+01
    7.9250  2.425508E+01  2.835667E+01
    7.9750  2.310946E+01  2.878910E+01

g(r)  :CT      O2      

        r      g(r)         n(r)

    3.5250  0.000000E+00  0.000000E+00
    3.5750  0.000000E+00  0.000000E+00
    3.6250  9.879012E-02  6.944444E-05
    3.6750  1.922406E-01  2.083333E-04
    3.7250  5.613434E-01  6.250000E-04
    3.7750  4.554767E-01  9.722222E-04
    3.8250  2.661881E-01  1.180556E-03
    3.8750  6.916350E-01  1.736111E-03
    3.9250  5.898604E-01  2.222222E-03
    3.9750  4.929555E-01  2.638889E-03
    4.0250  2.403922E-01  2.847222E-03
    4.0750  2.345292E-01  3.055556E-03
    4.1250  1.525855E-01  3.194444E-03
    4.1750  2.979053E-01  3.472222E-03
    4.2250  8.726883E-01  4.305556E-03
    4.2750  9.234270E-01  5.208333E-03
    4.3250  1.110400E+00  6.319444E-03
    4.3750  1.831215E+00  8.194444E-03
    4.4250  1.127079E+00  9.375000E-03
    4.4750  6.482549E-01  1.006944E-02
    4.5250  6.340081E-02  1.013889E-02
    4.5750  1.240452E-01  1.027778E-02
    4.6250  1.213776E-01  1.041667E-02
    4.6750  1.781929E-01  1.062500E-02
    4.7250  5.814719E-01  1.131944E-02
    4.7750  6.262942E-01  1.208333E-02
    4.8250  3.903336E-01  1.256944E-02
    4.8750  2.731199E-01  1.291667E-02
    4.9250  2.676025E-01  1.326389E-02
    4.9750  3.671509E-01  1.375000E-02
    5.0250  1.233877E+00  1.541667E-02
    5.0750  2.368965E+00  1.868056E-02
    5.1250  2.372392E+00  2.201389E-02
    5.1750  2.278296E+00  2.527778E-02
    5.2250  2.757963E+00  2.930556E-02
    5.2750  4.292162E+00  3.569444E-02
    5.3250  3.845681E+00  4.152778E-02
    5.3750  4.223808E+00  4.805556E-02
    5.4250  2.823019E+00  5.250000E-02
    5.4750  1.385847E+00  5.472222E-02
    5.5250  1.063185E+00  5.645833E-02
    5.5750  3.341441E-01  5.701389E-02
    5.6250  3.692589E-01  5.763889E-02
    5.6750  3.224719E-01  5.819444E-02
    5.7250  7.525516E-01  5.951389E-02
    5.7750  1.946255E-01  5.986111E-02
    5.8250  4.591168E-01  6.069444E-02
    5.8750  4.137240E-01  6.145833E-02
    5.9250  2.218750E-01  6.187500E-02
    5.9750  3.272658E-01  6.250000E-02
    6.0250  2.503329E-01  6.298611E-02
    6.0750  4.221071E-01  6.381944E-02
    6.1250  3.806401E-01  6.458333E-02
    6.1750  1.361821E-01  6.486111E-02
    6.2250  2.680065E-01  6.541667E-02
    6.2750  2.637525E-01  6.597222E-02
    6.3250  7.463472E-01  6.756944E-02
    6.3750  4.791429E-01  6.861111E-02
    6.4250  3.459240E-01  6.937500E-02
    6.4750  4.954213E-01  7.048611E-02
    6.5250  4.268756E-01  7.145833E-02
    6.5750  5.104953E-01  7.263889E-02
    6.6250  9.169049E-01  7.479167E-02
    6.6750  1.602487E+00  7.861111E-02
    6.7250  1.837087E+00  8.305556E-02
    6.7750  1.640378E+00  8.708333E-02
    6.8250  1.644300E+00  9.118056E-02
    6.8750  8.788992E-01  9.340278E-02
    6.9250  5.684788E-01  9.486111E-02
    6.9750  4.536230E-01  9.604167E-02
    7.0250  4.734939E-01  9.729167E-02
    7.0750  3.630862E-01  9.826389E-02
    7.1250  6.393003E-01  1.000000E-01
    7.1750  7.312887E-01  1.020139E-01
    7.2250  8.206782E-01  1.043056E-01
    7.2750  9.566065E-01  1.070139E-01
    7.3250  1.040370E+00  1.100000E-01
    7.3750  1.217253E+00  1.135417E-01
    7.4250  1.365746E+00  1.175694E-01
    7.4750  8.131683E-01  1.200000E-01
    7.5250  5.960671E-01  1.218056E-01
    7.5750  8.370883E-01  1.243750E-01
    7.6250  6.475200E-01  1.263889E-01
    7.6750  6.170724E-01  1.283333E-01
    7.7250  4.568327E-01  1.297917E-01
    7.7750  6.657265E-01  1.319444E-01
    7.8250  7.420519E-01  1.343750E-01
    7.8750  5.442610E-01  1.361806E-01
    7.9250  7.854527E-01  1.388194E-01
    7.9750  7.144003E-01  1.412500E-01

g(r)  :CT      OH      

        r      g(r)         n(r)

    1.7750  0.000000E+00  0.000000E+00
    1.8250  0.000000E+00  0.000000E+00
    1.8750  7.384790E-01  6.944444E-05
    1.9250  1.401234E+00  2.083333E-04
    1.9750  0.000000E+00  2.083333E-04
    2.0250  6.331320E-01  2.777778E-04
    2.0750  6.029887E-01  3.472222E-04
    2.1250  2.299792E+00  6.250000E-04
    2.1750  7.134641E+00  1.527778E-03
    2.2250  9.964183E+00  2.847222E-03
    2.2750  1.153756E+01  4.444444E-03
    2.3250  9.605805E+00  5.833333E-03
    2.3750  6.443935E+00  6.805556E-03
    2.4250  8.388439E+00  8.125000E-03
    2.4750  1.525822E+01  1.062500E-02
    2.5250  1.832492E+01  1.375000E-02
    2.5750  2.388516E+01  1.798611E-02
    2.6250  1.883930E+01  2.145833E-02
    2.6750  1.451330E+01  2.423611E-02
    2.7250  1.083884E+01  2.638889E-02
    2.7750  1.247471E+01  2.895833E-02
    2.8250  7.482488E+00  3.055556E-02
    2.8750  6.282171E+00  3.194444E-02
    2.9250  2.731157E+00  3.256944E-02
    2.9750  1.173390E+01  3.534722E-02
    3.0250  6.525798E+00  3.694444E-02
    3.0750  6.589885E+00  3.861111E-02
    3.1250  6.380700E+00  4.027778E-02
    3.1750  5.151100E+00  4.166667E-02
    3.2250  6.240772E+00  4.340278E-02
    3.2750  5.809605E+00  4.506944E-02
    3.3250  7.749771E+00  4.736111E-02
    3.3750  1.048501E+01  5.055556E-02
    3.4250  5.533215E+00  5.229167E-02
    3.4750  4.515113E+00  5.375000E-02
    3.5250  3.134239E+00  5.479167E-02
    3.5750  3.250328E+00  5.590278E-02
    3.6250  6.124987E+00  5.805556E-02
    3.6750  2.691368E+00  5.902778E-02
    3.7250  3.368060E+00  6.027778E-02
    3.7750  4.554767E+00  6.201389E-02
    3.8250  2.484422E+00  6.298611E-02
    3.8750  3.112358E+00  6.423611E-02
    3.9250  3.033568E+00  6.548611E-02
    3.9750  3.943644E+00  6.715278E-02
    4.0250  2.564183E+00  6.826389E-02
    4.0750  3.439762E+00  6.979167E-02
    4.1250  3.051709E+00  7.118056E-02
    4.1750  3.128006E+00  7.263889E-02
    4.2250  3.199857E+00  7.416667E-02
    4.2750  4.261971E+00  7.625000E-02
    4.3250  2.359599E+00  7.743056E-02
    4.3750  5.561468E+00  8.027778E-02
    4.4250  2.917144E+00  8.180556E-02
    4.4750  3.111624E+00  8.347222E-02
    4.5250  4.945263E+00  8.618056E-02
    4.5750  4.961807E+00  8.895833E-02
    4.6250  5.340616E+00  9.201389E-02
    4.6750  5.702172E+00  9.534722E-02
    4.7250  6.861369E+00  9.944444E-02
    4.7750  8.426504E+00  1.045833E-01
    4.8250  7.918196E+00  1.095139E-01
    4.8750  5.134654E+00  1.127778E-01
    4.9250  5.673174E+00  1.164583E-01
    4.9750  3.147008E+00  1.185417E-01
    5.0250  4.318570E+00  1.214583E-01
    5.0750  6.854878E+00  1.261806E-01
    5.1250  4.151686E+00  1.290972E-01
    5.1750  4.071849E+00  1.320139E-01
    5.2250  4.469803E+00  1.352778E-01
    5.2750  3.172467E+00  1.376389E-01
    5.3250  2.838479E+00  1.397917E-01
    5.3750  3.325126E+00  1.423611E-01
    5.4250  5.293161E+00  1.465278E-01
    5.4750  3.897693E+00  1.496528E-01
    5.5250  5.953837E+00  1.545139E-01
    5.5750  6.098129E+00  1.595833E-01
    5.6250  3.610532E+00  1.626389E-01
    5.6750  3.950281E+00  1.660417E-01
    5.7250  4.673741E+00  1.701389E-01
    5.7750  4.826712E+00  1.744444E-01
    5.8250  3.749453E+00  1.778472E-01
    5.8750  4.137240E+00  1.816667E-01
    5.9250  1.996875E+00  1.835417E-01
    5.9750  1.163612E+00  1.846528E-01
    6.0250  1.144379E+00  1.857639E-01
    6.0750  7.738630E-01  1.865278E-01
    6.1250  6.920729E-01  1.872222E-01
    6.1750  1.225639E+00  1.884722E-01
    6.2250  2.613064E+00  1.911806E-01
    6.2750  2.175958E+00  1.934722E-01
    6.3250  2.401291E+00  1.960417E-01
    6.3750  3.449829E+00  1.997917E-01
    6.4250  4.339773E+00  2.045833E-01
    6.4750  2.972528E+00  2.079167E-01
    6.5250  3.171076E+00  2.115278E-01
    6.5750  2.882797E+00  2.148611E-01
    6.6250  3.963395E+00  2.195139E-01
    6.6750  3.612880E+00  2.238194E-01
    6.7250  4.018629E+00  2.286806E-01
    6.7750  3.111061E+00  2.325000E-01
    6.8250  3.344340E+00  2.366667E-01
    6.8750  2.801491E+00  2.402083E-01
    6.9250  3.410873E+00  2.445833E-01
    6.9750  2.828473E+00  2.482639E-01
    7.0250  1.999197E+00  2.509028E-01
    7.0750  2.074778E+00  2.536806E-01
    7.1250  2.096905E+00  2.565278E-01
    7.1750  2.168649E+00  2.595139E-01
    7.2250  1.641356E+00  2.618056E-01
    7.2750  2.256610E+00  2.650000E-01
    7.3250  1.693626E+00  2.674306E-01
    7.3750  1.384327E+00  2.694444E-01
    7.4250  9.418936E-01  2.708333E-01
    7.4750  1.533403E+00  2.731250E-01
    7.5250  9.628776E-01  2.745833E-01
    7.5750  9.954564E-01  2.761111E-01
    7.6250  1.429010E+00  2.783333E-01
    7.6750  5.729958E-01  2.792361E-01
    7.7250  7.831418E-01  2.804861E-01
    7.7750  8.160518E-01  2.818056E-01
    7.8250  6.360445E-01  2.828472E-01
    7.8750  3.349298E-01  2.834028E-01
    7.9250  6.614338E-01  2.845139E-01
    7.9750  3.674059E-01  2.851389E-01

g(r)  :CT      HO      

        r      g(r)         n(r)

    1.8250  0.000000E+00  0.000000E+00
    1.8750  0.000000E+00  0.000000E+00
    1.9250  7.006168E-01  6.944444E-05
    1.9750  5.324747E+00  6.250000E-04
    2.0250  1.139638E+01  1.875000E-03
    2.0750  1.989863E+01  4.166667E-03
    2.1250  1.552359E+01  6.041667E-03
    2.1750  1.591574E+01  8.055556E-03
    2.2250  1.573292E+01  1.013889E-02
    2.2750  2.106859E+01  1.305556E-02
    2.3250  1.873132E+01  1.576389E-02
    2.3750  1.979209E+01  1.875000E-02
    2.4250  2.516532E+01  2.270833E-02
    2.4750  1.780125E+01  2.562500E-02
    2.5250  1.669603E+01  2.847222E-02
    2.5750  1.605396E+01  3.131944E-02
    2.6250  1.205715E+01  3.354167E-02
    2.6750  1.487613E+01  3.638889E-02
    2.7250  1.748200E+01  3.986111E-02
    2.7750  1.550910E+01  4.305556E-02
    2.8250  8.783790E+00  4.493056E-02
    2.8750  1.005147E+01  4.715278E-02
    2.9250  7.586546E+00  4.888889E-02
    2.9750  4.986906E+00  5.006944E-02
    3.0250  7.660719E+00  5.194444E-02
    3.0750  4.667835E+00  5.312500E-02
    3.1250  5.583113E+00  5.458333E-02
    3.1750  3.863325E+00  5.562500E-02
    3.2250  2.995570E+00  5.645833E-02
    3.2750  5.083404E+00  5.791667E-02
    3.3250  4.931672E+00  5.937500E-02
    3.3750  4.102829E+00  6.062500E-02
    3.4250  2.877272E+00  6.152778E-02
    3.4750  4.730118E+00  6.305556E-02
    3.5250  6.059529E+00  6.506944E-02
    3.5750  5.688074E+00  6.701389E-02
    3.6250  4.346765E+00  6.854167E-02
    3.6750  2.499127E+00  6.944444E-02
    3.7250  3.555175E+00  7.076389E-02
    3.7750  3.461623E+00  7.208333E-02
    3.8250  6.743431E+00  7.472222E-02
    3.8750  6.224715E+00  7.722222E-02
    3.9250  4.718883E+00  7.916667E-02
    3.9750  3.943644E+00  8.083333E-02
    4.0250  4.006536E+00  8.256944E-02
    4.0750  2.501645E+00  8.368056E-02
    4.1250  2.899124E+00  8.500000E-02
    4.1750  3.276959E+00  8.652778E-02
    4.2250  4.654338E+00  8.875000E-02
    4.2750  2.983380E+00  9.020833E-02
    4.3250  7.078798E+00  9.375000E-02
    4.3750  4.476303E+00  9.604167E-02
    4.4250  3.314937E+00  9.777778E-02
    4.4750  2.852322E+00  9.930556E-02
    4.5250  4.184454E+00  1.015972E-01
    4.5750  3.597310E+00  1.036111E-01
    4.6250  4.248218E+00  1.060417E-01
    4.6750  5.226991E+00  1.090972E-01
    4.7250  6.512485E+00  1.129861E-01
    4.7750  4.782610E+00  1.159028E-01
    4.8250  2.565049E+00  1.175000E-01
    4.8750  4.806911E+00  1.205556E-01
    4.9250  5.994297E+00  1.244444E-01
    4.9750  6.923418E+00  1.290278E-01
    5.0250  4.935509E+00  1.323611E-01
    5.0750  6.653264E+00  1.369444E-01
    5.1250  5.535582E+00  1.408333E-01
    5.1750  6.107773E+00  1.452083E-01
    5.2250  1.141226E+01  1.535417E-01
    5.2750  8.024476E+00  1.595139E-01
    5.3250  4.944447E+00  1.632639E-01
    5.3750  3.954204E+00  1.663194E-01
    5.4250  4.587406E+00  1.699306E-01
    5.4750  4.417386E+00  1.734722E-01
    5.5250  4.422850E+00  1.770833E-01
    5.5750  4.845089E+00  1.811111E-01
    5.6250  3.364359E+00  1.839583E-01
    5.6750  4.272753E+00  1.876389E-01
    5.7250  4.040014E+00  1.911806E-01
    5.7750  2.257656E+00  1.931944E-01
    5.8250  2.754701E+00  1.956944E-01
    5.8750  6.318694E+00  2.015278E-01
    5.9250  5.990625E+00  2.071528E-01
    5.9750  4.654446E+00  2.115972E-01
    6.0250  3.361613E+00  2.148611E-01
    6.0750  2.532643E+00  2.173611E-01
    6.1250  3.737193E+00  2.211111E-01
    6.1750  3.676917E+00  2.248611E-01
    6.2250  3.886095E+00  2.288889E-01
    6.2750  2.637525E+00  2.316667E-01
    6.3250  2.271492E+00  2.340972E-01
    6.3750  1.341600E+00  2.355556E-01
    6.4250  2.201334E+00  2.379861E-01
    6.4750  2.600962E+00  2.409028E-01
    6.5250  1.768484E+00  2.429167E-01
    6.5750  1.621573E+00  2.447917E-01
    6.6250  1.064793E+00  2.460417E-01
    6.6750  1.107173E+00  2.473611E-01
    6.7250  2.353768E+00  2.502083E-01
    6.7750  1.923201E+00  2.525694E-01
    6.8250  1.895126E+00  2.549306E-01
    6.8750  1.647936E+00  2.570139E-01
    6.9250  2.111493E+00  2.597222E-01
    6.9750  1.654390E+00  2.618750E-01
    7.0250  1.157430E+00  2.634028E-01
    7.0750  2.334126E+00  2.665278E-01
    7.1250  1.841185E+00  2.690278E-01
    7.1750  1.765180E+00  2.714583E-01
    7.2250  8.952854E-01  2.727083E-01
    7.2750  8.339646E-01  2.738889E-01
    7.3250  1.548458E+00  2.761111E-01
    7.3750  9.069729E-01  2.774306E-01
    7.4250  9.889883E-01  2.788889E-01
    7.4750  1.394003E+00  2.809722E-01
    7.5250  1.604796E+00  2.834028E-01
    7.5750  1.085952E+00  2.850694E-01
    7.6250  1.518323E+00  2.874306E-01
    7.6750  1.542681E+00  2.898611E-01
    7.7250  9.571734E-01  2.913889E-01
    7.7750  1.073752E+00  2.931250E-01
    7.8250  1.908134E+00  2.962500E-01
    7.8750  2.051445E+00  2.996528E-01
    7.9250  1.942962E+00  3.029167E-01
    7.9750  1.306332E+00  3.051389E-01

g(r)  :CT      H3      

        r      g(r)         n(r)

    2.0250  0.000000E+00  0.000000E+00
    2.0750  0.000000E+00  0.000000E+00
    2.1250  5.749479E-01  2.777778E-04
    2.1750  2.606888E+00  1.597222E-03
    2.2250  5.113199E+00  4.305556E-03
    2.2750  1.316787E+01  1.159722E-02
    2.3250  2.497509E+01  2.604167E-02
    2.3750  4.717881E+01  5.451389E-02
    2.4250  7.284697E+01  1.003472E-01
    2.4750  9.462213E+01  1.623611E-01
    2.5250  1.100513E+02  2.374306E-01
    2.5750  8.839467E+01  3.001389E-01
    2.6250  8.995764E+01  3.664583E-01
    2.6750  7.347358E+01  4.227083E-01
    2.7250  7.342442E+01  4.810417E-01
    2.7750  6.785230E+01  5.369444E-01
    2.8250  5.685064E+01  5.854861E-01
    2.8750  5.779597E+01  6.365972E-01
    2.9250  5.553352E+01  6.874306E-01
    2.9750  5.221584E+01  7.368750E-01
    3.0250  5.050400E+01  7.863194E-01
    3.0750  4.070627E+01  8.275000E-01
    3.1250  4.047757E+01  8.697917E-01
    3.1750  4.024297E+01  9.131944E-01
    3.2250  4.000335E+01  9.577083E-01
    3.2750  4.447979E+01  1.008750E+00
    3.3250  4.426763E+01  1.061111E+00
    3.3750  4.233892E+01  1.112708E+00
    3.4250  4.177577E+01  1.165139E+00
    3.4750  3.606715E+01  1.211736E+00
    3.5250  3.343189E+01  1.256181E+00
    3.5750  3.443317E+01  1.303264E+00
    3.6250  3.591021E+01  1.353750E+00
    3.6750  4.142784E+01  1.413611E+00
    3.7250  4.102484E+01  1.474514E+00
    3.7750  3.680252E+01  1.530625E+00
    3.8250  4.085987E+01  1.594583E+00
    3.8750  3.981224E+01  1.658542E+00
    3.9250  4.748376E+01  1.736806E+00
    3.9750  5.422510E+01  1.828472E+00
    4.0250  5.977752E+01  1.932083E+00
    4.0750  5.671699E+01  2.032847E+00
    4.1250  5.508336E+01  2.133125E+00
    4.1750  5.410705E+01  2.234028E+00
    4.2250  5.501573E+01  2.339097E+00
    4.2750  5.512149E+01  2.446875E+00
    4.3250  5.479129E+01  2.556528E+00
    4.3750  5.703896E+01  2.673333E+00
    4.4250  5.416607E+01  2.786806E+00
    4.4750  5.759745E+01  2.910208E+00
    4.5250  5.528551E+01  3.031319E+00
    4.5750  5.712281E+01  3.159236E+00
    4.6250  6.138674E+01  3.299722E+00
    4.6750  6.435732E+01  3.450208E+00
    4.7250  6.416543E+01  3.603472E+00
    4.7750  5.667962E+01  3.741736E+00
    4.8250  5.818759E+01  3.886667E+00
    4.8750  6.210747E+01  4.044583E+00
    4.9250  6.773020E+01  4.220347E+00
    4.9750  5.384006E+01  4.362917E+00
    5.0250  5.097455E+01  4.500625E+00
    5.0750  4.533796E+01  4.625556E+00
    5.1250  4.519901E+01  4.752569E+00
    5.1750  4.263322E+01  4.874722E+00
    5.2250  3.882547E+01  4.988125E+00
    5.2750  3.750976E+01  5.099792E+00
    5.3250  3.793032E+01  5.214861E+00
    5.3750  3.974424E+01  5.337708E+00
    5.4250  4.033830E+01  5.464722E+00
    5.4750  4.103405E+01  5.596319E+00
    5.5250  4.148548E+01  5.731806E+00
    5.5750  3.780005E+01  5.857500E+00
    5.6250  3.957225E+01  5.991458E+00
    5.6750  3.736643E+01  6.120208E+00
    5.7250  3.956837E+01  6.258958E+00
    5.7750  4.231158E+01  6.409931E+00
    5.8250  4.003881E+01  6.555278E+00
    5.8750  3.764889E+01  6.694306E+00
    5.9250  3.814401E+01  6.837569E+00
    5.9750  3.849009E+01  6.984583E+00
    6.0250  3.560091E+01  7.122847E+00
    6.0750  3.515800E+01  7.261667E+00
    6.1250  3.496698E+01  7.402014E+00
    6.1750  3.603720E+01  7.549028E+00
    6.2250  3.651589E+01  7.700417E+00
    6.2750  3.382626E+01  7.842917E+00
    6.3250  3.326113E+01  7.985278E+00
    6.3750  3.229423E+01  8.125694E+00
    6.4250  3.311436E+01  8.271944E+00
    6.4750  3.221787E+01  8.416458E+00
    6.5250  3.274745E+01  8.565625E+00
    6.5750  3.157563E+01  8.711667E+00
    6.6250  3.142618E+01  8.859236E+00
    6.6750  3.318605E+01  9.017431E+00
    6.7250  3.161800E+01  9.170417E+00
    6.7750  3.177525E+01  9.326458E+00
    6.8250  3.089334E+01  9.480417E+00
    6.8750  3.001990E+01  9.632222E+00
    6.9250  2.901949E+01  9.781111E+00
    6.9750  2.913861E+01  9.932778E+00
    7.0250  2.981697E+01  1.009021E+01
    7.0750  3.011022E+01  1.025146E+01
    7.1250  2.825707E+01  1.040493E+01
    7.1750  2.915068E+01  1.056549E+01
    7.2250  2.806471E+01  1.072222E+01
    7.2750  2.717744E+01  1.087611E+01
    7.3250  2.517454E+01  1.102062E+01
    7.3750  2.479855E+01  1.116493E+01
    7.4250  2.446569E+01  1.130924E+01
    7.4750  2.458092E+01  1.145618E+01
    7.5250  2.512652E+01  1.160840E+01
    7.5750  2.498822E+01  1.176181E+01
    7.6250  2.367914E+01  1.190910E+01
    7.6750  2.304104E+01  1.205431E+01
    7.7250  2.298304E+01  1.220104E+01
    7.7750  2.400910E+01  1.235632E+01
    7.8250  2.351245E+01  1.251035E+01
    7.8750  2.449174E+01  1.267285E+01
    7.9250  2.363593E+01  1.283167E+01
    7.9750  2.392221E+01  1.299444E+01

g(r)  :CT      NB      

        r      g(r)         n(r)

    1.6750  0.000000E+00  0.000000E+00
    1.7250  0.000000E+00  0.000000E+00
    1.7750  4.284936E+01  1.805556E-03
    1.8250  9.042146E+01  5.833333E-03
    1.8750  8.861748E+00  6.250000E-03
    1.9250  5.604934E+00  6.527778E-03
    1.9750  1.331187E+00  6.597222E-03
    2.0250  1.266264E+00  6.666667E-03
    2.0750  1.205977E+00  6.736111E-03
    2.1250  1.149896E+00  6.805556E-03
    2.1750  0.000000E+00  6.805556E-03
    2.2250  0.000000E+00  6.805556E-03
    2.2750  1.003266E+00  6.875000E-03
    2.3250  0.000000E+00  6.875000E-03
    2.3750  9.205622E-01  6.944444E-03
    2.4250  0.000000E+00  6.944444E-03
    2.4750  8.476786E-01  7.013889E-03
    2.5250  0.000000E+00  7.013889E-03
    2.5750  0.000000E+00  7.013889E-03
    2.6250  7.535718E-01  7.083333E-03
    2.6750  0.000000E+00  7.083333E-03
    2.7250  0.000000E+00  7.083333E-03
    2.7750  0.000000E+00  7.083333E-03
    2.8250  3.253255E+00  7.430556E-03
    2.8750  1.256434E+00  7.569444E-03
    2.9250  1.213847E+00  7.708333E-03
    2.9750  5.280253E+00  8.333333E-03
    3.0250  5.674607E+00  9.027778E-03
    3.0750  4.393257E+00  9.583333E-03
    3.1250  3.190350E+00  1.000000E-02
    3.1750  2.060440E+00  1.027778E-02
    3.2250  4.493356E+00  1.090278E-02
    3.2750  5.809605E+00  1.173611E-02
    3.3250  2.348415E+00  1.208333E-02
    3.3750  3.191089E+00  1.256944E-02
    3.4250  2.213286E+00  1.291667E-02
    3.4750  2.150054E+00  1.326389E-02
    3.5250  1.253696E+00  1.347222E-02
    3.5750  1.625164E+00  1.375000E-02
    3.6250  3.556444E+00  1.437500E-02
    3.6750  2.306887E+00  1.479167E-02
    3.7250  3.368060E+00  1.541667E-02
    3.7750  5.465720E+00  1.645833E-02
    3.8250  7.453266E+00  1.791667E-02
    3.8750  8.299620E+00  1.958333E-02
    3.9250  5.055947E+00  2.062500E-02
    3.9750  7.887287E+00  2.229167E-02
    4.0250  6.730981E+00  2.375000E-02
    4.0750  5.315996E+00  2.493056E-02
    4.1250  7.934445E+00  2.673611E-02
    4.1750  6.256012E+00  2.819444E-02
    4.2250  8.726883E+00  3.027778E-02
    4.2750  1.250178E+01  3.333333E-02
    4.3250  9.715997E+00  3.576389E-02
    4.3750  9.495189E+00  3.819444E-02
    4.4250  7.955848E+00  4.027778E-02
    4.4750  1.400231E+01  4.402778E-02
    4.5250  8.368907E+00  4.631944E-02
    4.5750  1.414115E+01  5.027778E-02
    4.6250  1.699287E+01  5.513889E-02
    4.6750  1.211711E+01  5.868056E-02
    4.7250  6.745074E+00  6.069444E-02
    4.7750  1.138717E+01  6.416667E-02
    4.8250  1.583639E+01  6.909722E-02
    4.8750  1.179878E+01  7.284722E-02
    4.9250  5.566133E+00  7.465278E-02
    4.9750  5.035213E+00  7.631944E-02
    5.0250  8.842787E+00  7.930556E-02
    5.0750  8.064562E+00  8.208333E-02
    5.1250  7.314876E+00  8.465278E-02
    5.1750  6.786414E+00  8.708333E-02
    5.2250  3.804088E+00  8.847222E-02
    5.2750  6.718166E+00  9.097222E-02
    5.3250  6.958852E+00  9.361111E-02
    5.3750  3.774467E+00  9.506944E-02
    5.4250  3.528774E+00  9.645833E-02
    5.4750  4.157540E+00  9.812500E-02
    5.5250  4.763069E+00  1.000694E-01
    5.5750  4.678017E+00  1.020139E-01
    5.6250  6.564603E+00  1.047917E-01
    5.6750  6.288202E+00  1.075000E-01
    5.7250  1.109023E+01  1.123611E-01
    5.7750  6.228016E+00  1.151389E-01
    5.8250  1.989506E+00  1.160417E-01
    5.8750  1.805341E+00  1.168750E-01
    5.9250  2.070833E+00  1.178472E-01
    5.9750  1.163612E+00  1.184028E-01
    6.0250  1.573521E+00  1.191667E-01
    6.0750  1.266321E+00  1.197917E-01
    6.1250  2.353048E+00  1.209722E-01
    6.1750  1.906550E+00  1.219444E-01
    6.2250  2.814068E+00  1.234028E-01
    6.2750  3.560659E+00  1.252778E-01
    6.3250  3.504587E+00  1.271528E-01
    6.3750  6.133029E+00  1.304861E-01
    6.4250  4.780040E+00  1.331250E-01
    6.4750  4.334937E+00  1.355556E-01
    6.5250  2.683218E+00  1.370833E-01
    6.5750  2.162098E+00  1.383333E-01
    6.6250  3.785930E+00  1.405556E-01
    6.6750  3.146702E+00  1.424306E-01
    6.7250  4.248265E+00  1.450000E-01
    6.7750  6.108993E+00  1.487500E-01
    6.8250  5.239466E+00  1.520139E-01
    6.8750  3.845184E+00  1.544444E-01
    6.9250  1.949070E+00  1.556944E-01
    6.9750  3.735719E+00  1.581250E-01
    7.0250  3.367068E+00  1.603472E-01
    7.0750  3.527123E+00  1.627083E-01
    7.1250  2.250337E+00  1.642361E-01
    7.1750  2.219083E+00  1.657639E-01
    7.2250  2.884808E+00  1.677778E-01
    7.2750  2.158497E+00  1.693056E-01
    7.3250  3.387252E+00  1.717361E-01
    7.3750  2.864125E+00  1.738194E-01
    7.4250  3.390817E+00  1.763194E-01
    7.4750  2.416272E+00  1.781250E-01
    7.5250  2.842782E+00  1.802778E-01
    7.5750  2.624385E+00  1.822917E-01
    7.6250  2.054201E+00  1.838889E-01
    7.6750  2.909056E+00  1.861806E-01
    7.7250  2.523457E+00  1.881944E-01
    7.7750  1.889804E+00  1.897222E-01
    7.8250  1.356895E+00  1.908333E-01
    7.8750  1.004789E+00  1.916667E-01
    7.9250  1.240188E+00  1.927083E-01
    7.9750  8.981033E-01  1.934722E-01

g(r)  :CT      N3      

        r      g(r)         n(r)

    1.5750  0.000000E+00  0.000000E+00
    1.6250  0.000000E+00  0.000000E+00
    1.6750  1.850694E+00  6.944444E-05
    1.7250  1.744969E+01  7.638889E-04
    1.7750  4.944157E+01  2.847222E-03
    1.8250  1.387502E+02  9.027778E-03
    1.8750  1.875737E+02  1.784722E-02
    1.9250  1.303147E+02  2.430556E-02
    1.9750  7.055290E+01  2.798611E-02
    2.0250  4.305298E+01  3.034722E-02
    2.0750  5.909290E+01  3.375000E-02
    2.1250  5.404510E+01  3.701389E-02
    2.1750  4.390548E+01  3.979167E-02
    2.2250  2.202609E+01  4.125000E-02
    2.2750  2.608492E+01  4.305556E-02
    2.3250  2.209335E+01  4.465278E-02
    2.3750  1.749068E+01  4.597222E-02
    2.4250  1.589388E+01  4.722222E-02
    2.4750  1.610589E+01  4.854167E-02
    2.5250  2.687654E+01  5.083333E-02
    2.5750  1.644552E+01  5.229167E-02
    2.6250  2.034644E+01  5.416667E-02
    2.6750  2.902660E+01  5.694444E-02
    2.7250  3.286617E+01  6.020833E-02
    2.7750  3.506405E+01  6.381944E-02
    2.8250  2.862865E+01  6.687500E-02
    2.8750  3.957768E+01  7.125000E-02
    2.9250  5.098159E+01  7.708333E-02
    2.9750  5.573601E+01  8.368056E-02
    3.0250  5.334130E+01  9.020833E-02
    3.0750  6.480054E+01  9.840278E-02
    3.1250  6.487045E+01  1.068750E-01
    3.1750  6.078298E+01  1.150694E-01
    3.2250  6.340624E+01  1.238889E-01
    3.2750  7.504073E+01  1.346528E-01
    3.3250  6.528595E+01  1.443056E-01
    3.3750  5.105743E+01  1.520833E-01
    3.4250  5.533215E+01  1.607639E-01
    3.4750  5.160129E+01  1.690972E-01
    3.5250  5.892370E+01  1.788889E-01
    3.5750  6.053736E+01  1.892361E-01
    3.6250  6.717728E+01  2.010417E-01
    3.6750  6.805316E+01  2.133333E-01
    3.7250  7.447155E+01  2.271528E-01
    3.7750  7.360503E+01  2.411806E-01
    3.8250  8.127609E+01  2.570833E-01
    3.8750  9.890381E+01  2.769444E-01
    3.9250  8.729934E+01  2.949306E-01
    3.9750  6.868513E+01  3.094444E-01
    4.0250  7.564340E+01  3.258333E-01
    4.0750  6.598089E+01  3.404861E-01
    4.1250  5.462560E+01  3.529167E-01
    4.1750  5.004809E+01  3.645833E-01
    4.2250  5.468847E+01  3.776389E-01
    4.2750  6.137238E+01  3.926389E-01
    4.3250  5.996158E+01  4.076389E-01
    4.3750  6.212566E+01  4.235417E-01
    4.4250  6.019925E+01  4.393056E-01
    4.4750  5.756504E+01  4.547222E-01
    4.5250  5.655353E+01  4.702083E-01
    4.5750  5.706078E+01  4.861806E-01
    4.6250  6.481566E+01  5.047222E-01
    4.6750  5.226991E+01  5.200000E-01
    4.7250  6.233379E+01  5.386111E-01
    4.7750  6.126296E+01  5.572917E-01
    4.8250  7.315967E+01  5.800694E-01
    4.8750  8.040650E+01  6.056250E-01
    4.9250  7.021891E+01  6.284028E-01
    4.9750  6.273036E+01  6.491667E-01
    5.0250  6.786325E+01  6.720833E-01
    5.0750  5.887130E+01  6.923611E-01
    5.1250  6.563618E+01  7.154167E-01
    5.1750  6.301670E+01  7.379861E-01
    5.2250  6.524010E+01  7.618056E-01
    5.2750  6.027688E+01  7.842361E-01
    5.3250  7.526548E+01  8.127778E-01
    5.3750  7.405145E+01  8.413889E-01
    5.4250  6.387081E+01  8.665278E-01
    5.4750  6.011109E+01  8.906250E-01
    5.5250  6.157968E+01  9.157639E-01
    5.5750  6.549224E+01  9.429861E-01
    5.6250  6.154316E+01  9.690278E-01
    5.6750  5.981854E+01  9.947917E-01
    5.7250  6.273904E+01  1.022292E+00
    5.7750  5.823195E+01  1.048264E+00
    5.8250  7.575426E+01  1.082639E+00
    5.8750  6.679762E+01  1.113472E+00
    5.9250  7.292292E+01  1.147708E+00
    5.9750  7.025305E+01  1.181250E+00
    6.0250  7.066539E+01  1.215556E+00
    6.0750  6.852205E+01  1.249375E+00
    6.1250  7.529753E+01  1.287153E+00
    6.1750  7.530872E+01  1.325556E+00
    6.2250  6.968170E+01  1.361667E+00
    6.2750  7.187257E+01  1.399514E+00
    6.3250  7.541352E+01  1.439861E+00
    6.3750  7.679064E+01  1.481597E+00
    6.4250  8.088331E+01  1.526250E+00
    6.4750  7.815271E+01  1.570069E+00
    6.5250  7.281278E+01  1.611528E+00
    6.5750  6.774573E+01  1.650694E+00
    6.6250  7.323408E+01  1.693681E+00
    6.6750  7.878409E+01  1.740625E+00
    6.7250  7.853549E+01  1.788125E+00
    6.7750  7.738057E+01  1.835625E+00
    6.8250  7.836903E+01  1.884444E+00
    6.8750  8.030942E+01  1.935208E+00
    6.9250  8.933238E+01  1.992500E+00
    6.9750  7.706254E+01  2.042639E+00
    7.0250  7.944176E+01  2.095069E+00
    7.0750  8.060514E+01  2.149028E+00
    7.1250  8.469450E+01  2.206528E+00
    7.1750  8.745204E+01  2.266736E+00
    7.2250  8.694216E+01  2.327431E+00
    7.2750  8.535873E+01  2.387847E+00
    7.3250  8.971379E+01  2.452222E+00
    7.3750  8.869240E+01  2.516736E+00
    7.4250  8.947989E+01  2.582708E+00
    7.4750  8.512711E+01  2.646319E+00
    7.5250  8.794282E+01  2.712917E+00
    7.5750  1.018080E+02  2.791042E+00
    7.6250  9.645815E+01  2.866042E+00
    7.6750  8.894658E+01  2.936111E+00
    7.7250  8.614560E+01  3.004861E+00
    7.7750  8.701689E+01  3.075208E+00
    7.8250  8.811336E+01  3.147361E+00
    7.8750  9.118464E+01  3.222986E+00
    7.9250  8.152172E+01  3.291458E+00
    7.9750  8.393183E+01  3.362847E+00

g(r)  :CT      OW      

        r      g(r)         n(r)

    3.8750  0.000000E+00  0.000000E+00
    3.9250  0.000000E+00  0.000000E+00
    3.9750  7.906262E-04  2.083333E-04
    4.0250  5.140704E-04  3.472222E-04
    4.0750  7.522991E-04  5.555556E-04
    4.1250  7.341723E-04  7.638889E-04
    4.1750  4.777952E-04  9.027778E-04
    4.2250  4.665535E-04  1.041667E-03
    4.2750  4.557039E-04  1.180556E-03
    4.3250  4.452284E-04  1.319444E-03
    4.3750  1.087775E-03  1.666667E-03
    4.4250  6.379991E-04  1.875000E-03
    4.4750  8.317625E-04  2.152778E-03
    4.5250  4.067414E-04  2.291667E-03
    4.5750  5.968493E-04  2.500000E-03
    4.6250  3.893429E-04  2.638889E-03
    4.6750  5.715890E-04  2.847222E-03
    4.7250  5.595560E-04  3.055556E-03
    4.7750  3.652660E-04  3.194444E-03
    4.8250  3.577350E-04  3.333333E-03
    4.8750  7.008691E-04  3.611111E-03
    4.9250  3.433553E-04  3.750000E-03
    4.9750  5.047326E-04  3.958333E-03
    5.0250  9.894765E-04  4.375000E-03
    5.0750  8.083964E-04  4.722222E-03
    5.1250  1.585400E-04  4.791667E-03
    5.1750  0.000000E+00  4.791667E-03
    5.2250  3.050591E-04  4.930556E-03
    5.2750  1.496517E-04  5.000000E-03
    5.3250  1.027982E-03  5.486111E-03
    5.3750  8.648109E-04  5.902778E-03
    5.4250  5.659621E-04  6.180556E-03
    5.4750  2.778361E-04  6.319444E-03
    5.5250  4.092453E-04  6.527778E-03
    5.5750  5.359167E-04  6.805556E-03
    5.6250  3.948238E-04  7.013889E-03
    5.6750  2.456682E-03  8.333333E-03
    5.7250  4.827917E-03  1.097222E-02
    5.7750  4.370099E-03  1.340278E-02
    5.8250  2.945416E-03  1.506944E-02
    5.8750  2.292267E-03  1.638889E-02
    5.9250  1.304798E-03  1.715278E-02
    5.9750  1.866258E-03  1.826389E-02
    6.0250  1.720698E-03  1.930556E-02
    6.0750  3.159315E-03  2.125000E-02
    6.1250  1.775969E-03  2.236111E-02
    6.1750  2.074948E-03  2.368056E-02
    6.2250  1.074605E-03  2.437500E-02
    6.2750  1.480568E-03  2.534722E-02
    6.3250  1.249073E-03  2.618056E-02
    6.3750  1.127094E-03  2.694444E-02
    6.4250  7.061217E-04  2.743056E-02
    6.4750  1.191872E-03  2.826389E-02
    6.5250  1.369288E-03  2.923611E-02
    6.5750  1.637515E-03  3.041667E-02
    6.6250  1.328263E-03  3.138889E-02
    6.6750  1.869198E-03  3.277778E-02
    6.7250  1.565281E-03  3.395833E-02
    6.7750  2.903082E-03  3.618056E-02
    6.8250  1.340954E-03  3.722222E-02
    6.8750  2.114433E-03  3.888889E-02
    6.9250  2.605012E-03  4.097222E-02
    6.9750  2.910172E-03  4.333333E-02
    7.0250  1.434447E-03  4.451389E-02
    7.0750  9.150987E-04  4.527778E-02
    7.1250  4.921638E-04  4.569444E-02
    7.1750  1.294209E-03  4.680556E-02
    7.2250  1.515675E-03  4.812500E-02
    7.2750  1.730952E-03  4.965278E-02
    7.3250  3.026757E-03  5.236111E-02
    7.3750  2.909296E-03  5.500000E-02
    7.4250  1.888319E-03  5.673611E-02
    7.4750  3.502707E-03  6.000000E-02
    7.5250  3.235698E-03  6.305556E-02
    7.5750  3.047982E-03  6.597222E-02
    7.6250  3.581119E-03  6.944444E-02
    7.6750  3.393227E-03  7.277778E-02
    7.7250  3.698344E-03  7.645833E-02
    7.7750  3.513159E-03  8.000000E-02
    7.8250  4.080478E-03  8.416667E-02
    7.8750  3.558797E-03  8.784722E-02
    7.9250  2.851008E-03  9.083333E-02
    7.9750  2.029686E-03  9.298611E-02

g(r)  :CT      HW      

        r      g(r)         n(r)

    2.3250  0.000000E+00  0.000000E+00
    2.3750  0.000000E+00  0.000000E+00
    2.4250  3.540471E-04  6.944444E-05
    2.4750  3.398872E-04  1.388889E-04
    2.5250  1.959360E-03  5.555556E-04
    2.5750  9.734049E-03  2.708333E-03
    2.6250  2.175508E-02  7.708333E-03
    2.6750  4.975490E-02  1.958333E-02
    2.7250  5.579661E-02  3.340278E-02
    2.7750  4.866702E-02  4.590278E-02
    2.8250  3.521969E-02  5.527778E-02
    2.8750  2.720427E-02  6.277778E-02
    2.9250  2.628218E-02  7.027778E-02
    2.9750  1.411455E-02  7.444444E-02
    3.0250  1.046640E-02  7.763889E-02
    3.0750  7.266313E-03  7.993056E-02
    3.1250  8.314866E-03  8.263889E-02
    3.1750  9.294286E-03  8.576389E-02
    3.2250  4.604258E-03  8.736111E-02
    3.2750  5.047104E-03  8.916667E-02
    3.3250  3.766504E-03  9.055556E-02
    3.3750  4.204093E-03  9.215278E-02
    3.4250  4.969688E-03  9.409722E-02
    3.4750  6.379470E-03  9.666667E-02
    3.5250  5.026847E-03  9.875000E-02
    3.5750  4.235592E-03  1.005556E-01
    3.6250  6.020889E-03  1.031944E-01
    3.6750  6.320660E-03  1.060417E-01
    3.7250  4.501551E-03  1.081250E-01
    3.7750  6.282437E-03  1.111111E-01
    3.8250  5.834649E-03  1.139583E-01
    3.8750  5.823711E-03  1.168750E-01
    3.9250  5.405984E-03  1.196528E-01
    3.9750  4.480215E-03  1.220139E-01
    4.0250  5.654774E-03  1.250694E-01
    4.0750  5.516860E-03  1.281250E-01
    4.1250  6.485189E-03  1.318056E-01
    4.1750  8.003070E-03  1.364583E-01
    4.2250  8.864517E-03  1.417361E-01
    4.2750  7.063411E-03  1.460417E-01
    4.3250  1.057418E-02  1.526389E-01
    4.3750  9.898754E-03  1.589583E-01
    4.4250  1.010165E-02  1.655556E-01
    4.4750  1.018909E-02  1.723611E-01
    4.5250  9.558423E-03  1.788889E-01
    4.5750  1.094224E-02  1.865278E-01
    4.6250  1.372434E-02  1.963194E-01
    4.6750  1.114598E-02  2.044444E-01
    4.7250  1.044504E-02  2.122222E-01
    4.7750  1.095798E-02  2.205556E-01
    4.8250  1.126865E-02  2.293056E-01
    4.8750  1.095108E-02  2.379861E-01
    4.9250  1.227495E-02  2.479167E-01
    4.9750  1.194534E-02  2.577778E-01
    5.0250  1.047196E-02  2.665972E-01
    5.0750  1.107503E-02  2.761111E-01
    5.1250  1.046364E-02  2.852778E-01
    5.1750  7.774561E-03  2.922222E-01
    5.2250  9.075510E-03  3.004861E-01
    5.2750  8.604975E-03  3.084722E-01
    5.3250  9.692403E-03  3.176389E-01
    5.3750  1.023360E-02  3.275000E-01
    5.4250  1.110701E-02  3.384028E-01
    5.4750  9.585346E-03  3.479861E-01
    5.5250  9.685472E-03  3.578472E-01
    5.5750  9.713490E-03  3.679167E-01
    5.6250  8.751927E-03  3.771528E-01
    5.6750  9.503482E-03  3.873611E-01
    5.7250  8.258279E-03  3.963889E-01
    5.7750  9.426929E-03  4.068750E-01
    5.8250  1.037032E-02  4.186111E-01
    5.8750  8.867454E-03  4.288194E-01
    5.9250  1.049769E-02  4.411111E-01
    5.9750  1.073098E-02  4.538889E-01
    6.0250  1.141396E-02  4.677083E-01
    6.0750  9.872860E-03  4.798611E-01
    6.1250  9.601332E-03  4.918750E-01
    6.1750  8.955040E-03  5.032639E-01
    6.2250  8.328190E-03  5.140278E-01
    6.2750  8.777651E-03  5.255556E-01
    6.3250  8.535333E-03  5.369444E-01
    6.3750  7.838425E-03  5.475694E-01
    6.4250  9.482205E-03  5.606250E-01
    6.4750  9.187344E-03  5.734722E-01
    6.5250  9.829532E-03  5.874306E-01
    6.5750  8.813683E-03  6.001389E-01
    6.6250  9.772223E-03  6.144444E-01
    6.6750  9.345992E-03  6.283333E-01
    6.7250  9.207535E-03  6.422222E-01
    6.7750  8.799969E-03  6.556944E-01
    6.8250  8.671504E-03  6.691667E-01
    6.8750  8.369630E-03  6.823611E-01
    6.9250  7.207201E-03  6.938889E-01
    6.9750  7.147039E-03  7.054861E-01
    7.0250  8.691059E-03  7.197917E-01
    7.0750  8.776629E-03  7.344444E-01
    7.1250  8.202730E-03  7.483333E-01
    7.1750  7.360813E-03  7.609722E-01
    7.2250  8.256441E-03  7.753472E-01
    7.2750  8.064661E-03  7.895833E-01
    7.3250  8.342985E-03  8.045139E-01
    7.3750  7.120118E-03  8.174306E-01
    7.4250  7.968707E-03  8.320833E-01
    7.4750  7.378042E-03  8.458333E-01
    7.5250  6.765551E-03  8.586111E-01
    7.5750  6.821674E-03  8.716667E-01
    7.6250  7.591971E-03  8.863889E-01
    7.6750  7.387338E-03  9.009028E-01
    7.7250  6.838448E-03  9.145139E-01
    7.7750  8.231814E-03  9.311111E-01
    7.8250  9.351095E-03  9.502083E-01
    7.8750  9.434170E-03  9.697222E-01
    7.9250  8.652478E-03  9.878472E-01
    7.9750  1.024664E-02  1.009583E+00

g(r)  :C       C       

        r      g(r)         n(r)

    1.7750  0.000000E+00  0.000000E+00
    1.8250  0.000000E+00  0.000000E+00
    1.8750  7.877109E-01  1.111111E-03
    1.9250  7.473246E-01  2.222222E-03
    1.9750  2.697872E+00  6.444444E-03
    2.0250  4.727386E+00  1.422222E-02
    2.0750  7.846893E+00  2.777778E-02
    2.1250  7.481989E+00  4.133333E-02
    2.1750  1.299602E+01  6.600000E-02
    2.2250  1.253040E+01  9.088889E-02
    2.2750  2.022584E+01  1.328889E-01
    2.3250  2.008254E+01  1.764444E-01
    2.3750  2.690496E+01  2.373333E-01
    2.4250  2.825579E+01  3.040000E-01
    2.4750  3.517301E+01  3.904444E-01
    2.5250  2.788645E+01  4.617778E-01
    2.5750  3.358018E+01  5.511111E-01
    2.6250  3.978859E+01  6.611111E-01
    2.6750  3.235498E+01  7.540000E-01
    2.7250  3.647445E+01  8.626667E-01
    2.7750  3.423689E+01  9.684444E-01
    2.8250  4.046182E+01  1.098000E+00
    2.8750  3.672138E+01  1.219778E+00
    2.9250  4.318060E+01  1.368000E+00
    2.9750  4.449493E+01  1.526000E+00
    3.0250  4.352045E+01  1.685778E+00
    3.0750  4.117946E+01  1.842000E+00
    3.1250  4.253800E+01  2.008667E+00
    3.1750  4.247254E+01  2.180444E+00
    3.2250  4.382852E+01  2.363333E+00
    3.2750  4.193244E+01  2.543778E+00
    3.3250  4.158261E+01  2.728222E+00
    3.3750  4.181846E+01  2.919333E+00
    3.4250  4.546975E+01  3.133333E+00
    3.4750  4.196905E+01  3.336667E+00
    3.5250  4.787446E+01  3.575333E+00
    3.5750  5.365209E+01  3.850444E+00
    3.6250  5.487989E+01  4.139778E+00
    3.6750  5.729281E+01  4.450222E+00
    3.7250  6.494618E+01  4.811778E+00
    3.7750  6.619109E+01  5.190222E+00
    3.8250  6.715984E+01  5.584444E+00
    3.8750  6.993813E+01  6.005778E+00
    3.9250  6.708904E+01  6.420444E+00
    3.9750  6.846165E+01  6.854444E+00
    4.0250  7.183132E+01  7.321333E+00
    4.0750  6.907876E+01  7.781556E+00
    4.1250  7.259000E+01  8.277111E+00
    4.1750  7.365808E+01  8.792222E+00
    4.2250  7.710686E+01  9.344444E+00
    4.2750  6.991905E+01  9.857111E+00
    4.3250  7.532952E+01  1.042244E+01
    4.3750  7.353074E+01  1.098711E+01
    4.4250  7.244419E+01  1.155622E+01
    4.4750  7.462365E+01  1.215578E+01
    4.5250  7.322709E+01  1.275733E+01
    4.5750  7.340828E+01  1.337378E+01
    4.6250  7.535124E+01  1.402044E+01
    4.6750  7.544607E+01  1.468200E+01
    4.7250  7.564407E+01  1.535956E+01
    4.7750  7.812508E+01  1.607422E+01
    4.8250  7.677602E+01  1.679133E+01
    4.8750  7.644444E+01  1.752022E+01
    4.9250  8.264137E+01  1.832444E+01
    4.9750  8.342788E+01  1.915289E+01
    5.0250  8.326752E+01  1.999644E+01
    5.0750  8.212950E+01  2.084511E+01
    5.1250  8.234837E+01  2.171289E+01
    5.1750  8.479786E+01  2.262400E+01
    5.2250  8.399425E+01  2.354400E+01
    5.2750  8.553469E+01  2.449889E+01
    5.3250  8.729574E+01  2.549200E+01
    5.3750  8.347444E+01  2.645956E+01
    5.4250  8.245098E+01  2.743311E+01
    5.4750  8.178342E+01  2.841667E+01
    5.5250  8.303164E+01  2.943356E+01
    5.5750  8.694874E+01  3.051778E+01
    5.6250  8.602256E+01  3.160978E+01
    5.6750  8.767796E+01  3.274267E+01
    5.7250  9.152717E+01  3.394622E+01
    5.7750  9.147710E+01  3.517022E+01
    5.8250  9.051742E+01  3.640244E+01
    5.8750  9.033125E+01  3.765333E+01
    5.9250  9.099045E+01  3.893489E+01
    5.9750  9.159951E+01  4.024689E+01
    6.0250  9.046696E+01  4.156444E+01
    6.0750  9.173044E+01  4.292267E+01
    6.1250  9.626272E+01  4.437156E+01
    6.1750  9.892270E+01  4.588489E+01
    6.2250  9.845487E+01  4.741556E+01
    6.2750  9.991649E+01  4.899400E+01
    6.3250  1.015828E+02  5.062444E+01
    6.3750  9.942322E+01  5.224556E+01
    6.4250  1.011020E+02  5.392000E+01
    6.4750  1.045273E+02  5.567822E+01
    6.5250  1.067563E+02  5.750178E+01
    6.5750  1.074835E+02  5.936600E+01
    6.6250  1.067001E+02  6.124489E+01
    6.6750  1.077182E+02  6.317044E+01
    6.7250  1.070410E+02  6.511267E+01
    6.7750  1.073252E+02  6.708911E+01
    6.8250  1.056395E+02  6.906333E+01
    6.8750  1.063351E+02  7.107978E+01
    6.9250  1.096330E+02  7.318911E+01
    6.9750  1.090915E+02  7.531844E+01
    7.0250  1.126733E+02  7.754933E+01
    7.0750  1.146606E+02  7.985200E+01
    7.1250  1.176067E+02  8.224733E+01
    7.1750  1.133158E+02  8.458778E+01
    7.2250  1.175994E+02  8.705067E+01
    7.2750  1.159047E+02  8.951178E+01
    7.3250  1.174144E+02  9.203933E+01
    7.3750  1.166424E+02  9.458467E+01
    7.4250  1.146548E+02  9.712067E+01
    7.4750  1.137407E+02  9.967044E+01
    7.5250  1.147775E+02  1.022780E+02
    7.5750  1.187984E+02  1.050129E+02
    7.6250  1.205417E+02  1.078247E+02
    7.6750  1.206030E+02  1.106749E+02
    7.7250  1.209403E+02  1.135704E+02
    7.7750  1.206176E+02  1.164958E+02
    7.8250  1.230975E+02  1.195198E+02
    7.8750  1.214411E+02  1.225413E+02
    7.9250  1.231413E+02  1.256442E+02
    7.9750  1.206528E+02  1.287229E+02

g(r)  :C       O       

        r      g(r)         n(r)

    3.7750  0.000000E+00  0.000000E+00
    3.8250  0.000000E+00  0.000000E+00
    3.8750  6.147867E-02  2.222222E-04
    3.9250  2.996116E-02  3.333333E-04
    3.9750  1.460609E-01  8.888889E-04
    4.0250  8.547277E-02  1.222222E-03
    4.0750  5.559212E-02  1.444444E-03
    4.1250  5.425261E-02  1.666667E-03
    4.1750  7.944142E-02  2.000000E-03
    4.2250  2.585743E-02  2.111111E-03
    4.2750  2.525612E-02  2.222222E-03
    4.3250  2.467555E-02  2.333333E-03
    4.3750  4.822953E-02  2.555556E-03
    4.4250  2.357288E-02  2.666667E-03
    4.4750  2.304906E-02  2.777778E-03
    4.5250  2.254251E-02  2.888889E-03
    4.5750  6.615743E-02  3.222222E-03
    4.6250  1.294695E-01  3.888889E-03
    4.6750  3.167873E-01  5.555556E-03
    4.7250  2.894438E-01  7.111111E-03
    4.7750  1.012193E-01  7.666667E-03
    4.8250  9.913234E-02  8.222222E-03
    4.8750  1.553749E-01  9.111111E-03
    4.9250  1.712656E-01  1.011111E-02
    4.9750  1.305426E-01  1.088889E-02
    5.0250  1.827966E-01  1.200000E-02
    5.0750  2.688187E-01  1.366667E-02
    5.1250  2.987457E-01  1.555556E-02
    5.1750  2.412947E-01  1.711111E-02
    5.2250  1.859776E-01  1.833333E-02
    5.2750  1.492926E-01  1.933333E-02
    5.3250  1.953362E-01  2.066667E-02
    5.3750  2.396487E-01  2.233333E-02
    5.4250  2.979854E-01  2.444444E-02
    5.4750  2.463727E-01  2.622222E-02
    5.5250  4.082631E-01  2.922222E-02
    5.5750  4.009729E-01  3.222222E-02
    5.6250  1.750561E-01  3.355556E-02
    5.6750  3.726342E-01  3.644444E-02
    5.7250  3.802366E-01  3.944444E-02
    5.7750  5.812815E-01  4.411111E-02
    5.8250  5.441384E-01  4.855556E-02
    5.8750  6.552720E-01  5.400000E-02
    5.9250  8.940741E-01  6.155556E-02
    5.9750  6.076638E-01  6.677778E-02
    6.0250  5.721894E-01  7.177778E-02
    6.0750  6.003301E-01  7.711111E-02
    6.1250  6.274794E-01  8.277778E-02
    6.1750  6.899894E-01  8.911111E-02
    6.2250  6.313042E-01  9.500000E-02
    6.2750  4.454487E-01  9.922222E-02
    6.3250  1.384528E-01  1.005556E-01
    6.3750  1.249321E-01  1.017778E-01
    6.4250  1.118138E-01  1.028889E-01
    6.4750  1.541311E-01  1.044444E-01
    6.5250  2.385083E-01  1.068889E-01
    6.5750  1.921865E-01  1.088889E-01
    6.6250  1.472306E-01  1.104444E-01
    6.6750  8.287610E-02  1.113333E-01
    6.7250  7.144229E-02  1.121111E-01
    6.7750  1.206715E-01  1.134444E-01
    6.8250  8.918240E-02  1.144444E-01
    6.8750  7.812437E-02  1.153333E-01
    6.9250  1.732507E-01  1.173333E-01
    6.9750  1.423131E-01  1.190000E-01
    7.0250  1.683534E-01  1.210000E-01
    7.0750  7.376990E-02  1.218889E-01
    7.1250  8.183044E-02  1.228889E-01
    7.1750  1.524219E-01  1.247778E-01
    7.2250  7.958092E-02  1.257778E-01
    7.2750  7.849079E-02  1.267778E-01
    7.3250  1.376407E-01  1.285556E-01
    7.3750  7.637666E-02  1.295556E-01
    7.4250  1.590754E-01  1.316667E-01
    7.4750  1.652152E-01  1.338889E-01
    7.5250  1.304215E-01  1.356667E-01
    7.5750  1.608818E-01  1.378889E-01
    7.6250  2.778630E-01  1.417778E-01
    7.6750  2.272394E-01  1.450000E-01
    7.7250  3.248588E-01  1.496667E-01
    7.7750  2.290672E-01  1.530000E-01
    7.8250  1.507661E-01  1.552222E-01
    7.8750  5.954308E-02  1.561111E-01
    7.9250  1.175882E-01  1.578889E-01
    7.9750  9.434620E-02  1.593333E-01

g(r)  :C       N       

        r      g(r)         n(r)

    2.6750  0.000000E+00  0.000000E+00
    2.7250  0.000000E+00  0.000000E+00
    2.7750  4.904062E-02  1.111111E-04
    2.8250  9.464016E-02  3.333333E-04
    2.8750  2.284426E-01  8.888889E-04
    2.9250  8.827981E-02  1.111111E-03
    2.9750  5.120246E-01  2.444444E-03
    3.0250  5.777781E-01  4.000000E-03
    3.0750  4.393257E-01  5.222222E-03
    3.1250  5.027218E-01  6.666667E-03
    3.1750  5.244756E-01  8.222222E-03
    3.2250  2.904795E-01  9.111111E-03
    3.2750  2.816778E-01  1.000000E-02
    3.3250  3.415877E-01  1.111111E-02
    3.3750  3.315417E-01  1.222222E-02
    3.4250  3.863190E-01  1.355556E-02
    3.4750  2.189146E-01  1.433333E-02
    3.5250  1.823557E-01  1.500000E-02
    3.5750  4.432266E-01  1.666667E-02
    3.6250  5.747789E-01  1.888889E-02
    3.6750  6.710943E-01  2.155556E-02
    3.7250  1.687432E+00  2.844444E-02
    3.7750  2.014035E+00  3.688889E-02
    3.8250  1.832665E+00  4.477778E-02
    3.8750  1.685074E+00  5.222222E-02
    3.9250  1.005061E+00  5.677778E-02
    3.9750  8.843322E-01  6.088889E-02
    4.0250  7.692549E-01  6.455556E-02
    4.0750  1.341792E+00  7.111111E-02
    4.1250  1.531403E+00  7.877778E-02
    4.1750  9.099653E-01  8.344444E-02
    4.2250  5.289020E-01  8.622222E-02
    4.2750  5.785948E-01  8.933333E-02
    4.3250  1.615127E-01  9.022222E-02
    4.3750  9.865131E-02  9.077778E-02
    4.4250  1.350083E-01  9.155556E-02
    4.4750  9.429162E-02  9.211111E-02
    4.5250  1.291071E-01  9.288889E-02
    4.5750  6.134598E-01  9.666667E-02
    4.6250  2.471690E-01  9.822222E-02
    4.6750  1.036758E-01  9.888889E-02
    4.7250  2.706487E-01  1.006667E-01
    4.7750  3.643893E-01  1.031111E-01
    4.8250  3.568764E-01  1.055556E-01
    4.8750  3.019217E-01  1.076667E-01
    4.9250  1.868352E-01  1.090000E-01
    4.9750  9.154932E-02  1.096667E-01
    5.0250  2.243413E-01  1.113333E-01
    5.0750  3.519082E-01  1.140000E-01
    5.1250  3.882096E-01  1.170000E-01
    5.1750  2.115246E-01  1.186667E-01
    5.2250  2.351618E-01  1.205556E-01
    5.2750  6.243144E-01  1.256667E-01
    5.3250  9.189680E-01  1.333333E-01
    5.3750  7.581613E-01  1.397778E-01
    5.4250  6.800910E-01  1.456667E-01
    5.4750  6.047330E-01  1.510000E-01
    5.5250  4.453779E-01  1.550000E-01
    5.5750  5.346305E-01  1.598889E-01
    5.6250  6.325890E-01  1.657778E-01
    5.6750  4.221450E-01  1.697778E-01
    5.7250  5.530714E-01  1.751111E-01
    5.7750  5.661833E-01  1.806667E-01
    5.8250  6.789363E-01  1.874444E-01
    5.8750  4.595414E-01  1.921111E-01
    5.9250  5.056061E-01  1.973333E-01
    5.9750  3.808183E-01  2.013333E-01
    6.0250  4.265412E-01  2.058889E-01
    6.0750  5.116450E-01  2.114444E-01
    6.1250  7.851881E-01  2.201111E-01
    6.1750  5.843451E-01  2.266667E-01
    6.2250  3.508449E-01  2.306667E-01
    6.2750  3.836401E-01  2.351111E-01
    6.3250  2.831990E-01  2.384444E-01
    6.3750  2.787741E-01  2.417778E-01
    6.4250  2.927489E-01  2.453333E-01
    6.4750  4.413754E-01  2.507778E-01
    6.5250  3.902862E-01  2.556667E-01
    6.5750  2.271295E-01  2.585556E-01
    6.6250  1.548789E-01  2.605556E-01
    6.6750  1.695193E-01  2.627778E-01
    6.7250  3.423663E-01  2.673333E-01
    6.7750  3.373316E-01  2.718889E-01
    6.8250  3.161921E-01  2.762222E-01
    6.8750  3.515597E-01  2.811111E-01
    6.9250  2.205009E-01  2.842222E-01
    6.9750  1.397256E-01  2.862222E-01
    7.0250  1.300913E-01  2.881111E-01
    7.0750  1.282590E-01  2.900000E-01
    7.1250  1.190261E-01  2.917778E-01
    7.1750  1.540520E-01  2.941111E-01
    7.2250  1.953350E-01  2.971111E-01
    7.2750  3.210987E-01  3.021111E-01
    7.3250  4.997296E-01  3.100000E-01
    7.3750  4.096567E-01  3.165556E-01
    7.4250  4.178583E-01  3.233333E-01
    7.4750  1.689700E-01  3.261111E-01
    7.5250  1.133778E-01  3.280000E-01
    7.5750  3.093319E-01  3.332222E-01
    7.6250  3.702434E-01  3.395556E-01
    7.6750  2.820903E-01  3.444444E-01
    7.7250  2.784504E-01  3.493333E-01
    7.7750  2.311496E-01  3.534444E-01
    7.8250  2.837144E-01  3.585556E-01
    7.8750  2.618542E-01  3.633333E-01
    7.9250  2.585605E-01  3.681111E-01
    7.9750  3.028315E-01  3.737778E-01

g(r)  :C       H       

        r      g(r)         n(r)

    2.7750  0.000000E+00  0.000000E+00
    2.8250  0.000000E+00  0.000000E+00
    2.8750  9.137704E-02  2.222222E-04
    2.9250  8.827981E-02  4.444444E-04
    2.9750  9.813804E-01  3.000000E-03
    3.0250  5.365083E-01  4.444444E-03
    3.0750  3.195096E-01  5.333333E-03
    3.1250  1.546836E-01  5.777778E-03
    3.1750  1.123876E-01  6.111111E-03
    3.2250  1.089298E-01  6.444444E-03
    3.2750  1.408389E-01  6.888889E-03
    3.3250  1.366351E-01  7.333333E-03
    3.3750  4.310043E-01  8.777778E-03
    3.4250  1.287730E-01  9.222222E-03
    3.4750  2.189146E-01  1.000000E-02
    3.5250  9.117787E-02  1.033333E-02
    3.5750  5.909688E-02  1.055556E-02
    3.6250  1.149558E-01  1.100000E-02
    3.6750  8.388679E-02  1.133333E-02
    3.7250  8.164994E-02  1.166667E-02
    3.7750  1.060018E-01  1.211111E-02
    3.8250  3.871827E-01  1.377778E-02
    3.8750  6.036087E-01  1.644444E-02
    3.9250  4.167326E-01  1.833333E-02
    3.9750  1.912070E-01  1.922222E-02
    4.0250  4.195936E-01  2.122222E-02
    4.0750  6.822669E-01  2.455556E-02
    4.1250  3.994965E-01  2.655556E-02
    4.1750  4.549827E-01  2.888889E-02
    4.2250  6.346824E-01  3.222222E-02
    4.2750  7.439076E-01  3.622222E-02
    4.3250  8.681307E-01  4.100000E-02
    4.3750  1.164086E+00  4.755556E-02
    4.4250  1.002919E+00  5.333333E-02
    4.4750  1.320083E+00  6.111111E-02
    4.5250  1.899719E+00  7.255556E-02
    4.5750  2.381667E+00  8.722222E-02
    4.6250  2.118592E+00  1.005556E-01
    4.6750  2.108076E+00  1.141111E-01
    4.7250  1.657724E+00  1.250000E-01
    4.7750  1.424431E+00  1.345556E-01
    4.8250  1.638387E+00  1.457778E-01
    4.8750  1.382483E+00  1.554444E-01
    4.9250  1.525821E+00  1.663333E-01
    4.9750  1.495306E+00  1.772222E-01
    5.0250  1.510565E+00  1.884444E-01
    5.0750  1.217016E+00  1.976667E-01
    5.1250  1.107116E+00  2.062222E-01
    5.1750  9.448099E-01  2.136667E-01
    5.2250  9.406471E-01  2.212222E-01
    5.2750  1.072192E+00  2.300000E-01
    5.3250  7.991026E-01  2.366667E-01
    5.3750  8.758071E-01  2.441111E-01
    5.4250  1.000889E+00  2.527778E-01
    5.4750  8.063107E-01  2.598889E-01
    5.5250  5.567224E-01  2.648889E-01
    5.5750  7.897951E-01  2.721111E-01
    5.6250  7.400098E-01  2.790000E-01
    5.6750  6.918488E-01  2.855556E-01
    5.7250  5.069821E-01  2.904444E-01
    5.7750  4.416229E-01  2.947778E-01
    5.8250  6.455460E-01  3.012222E-01
    5.8750  6.674292E-01  3.080000E-01
    5.9250  7.637879E-01  3.158889E-01
    5.9750  4.971795E-01  3.211111E-01
    6.0250  4.889618E-01  3.263333E-01
    6.0750  7.060700E-01  3.340000E-01
    6.1250  5.435918E-01  3.400000E-01
    6.1750  5.249202E-01  3.458889E-01
    6.2250  8.771122E-01  3.558889E-01
    6.2750  6.138241E-01  3.630000E-01
    6.3250  6.985574E-01  3.712222E-01
    6.3750  6.876427E-01  3.794444E-01
    6.4250  7.410206E-01  3.884444E-01
    6.4750  6.935899E-01  3.970000E-01
    6.5250  6.652606E-01  4.053333E-01
    6.5750  4.455232E-01  4.110000E-01
    6.6250  5.592851E-01  4.182222E-01
    6.6750  7.289330E-01  4.277778E-01
    6.7250  8.934925E-01  4.396667E-01
    6.7750  7.898495E-01  4.503333E-01
    6.8250  6.485993E-01  4.592222E-01
    6.8750  3.595497E-01  4.642222E-01
    6.9250  4.961269E-01  4.712222E-01
    6.9750  7.141530E-01  4.814444E-01
    7.0250  7.116758E-01  4.917778E-01
    7.0750  7.620095E-01  5.030000E-01
    7.1250  8.480609E-01  5.156667E-01
    7.1750  7.555885E-01  5.271111E-01
    7.2250  6.583513E-01  5.372222E-01
    7.2750  6.350618E-01  5.471111E-01
    7.3250  8.094213E-01  5.598889E-01
    7.3750  8.262566E-01  5.731111E-01
    7.4250  9.110680E-01  5.878889E-01
    7.4750  8.516090E-01  6.018889E-01
    7.5250  8.403296E-01  6.158889E-01
    7.5750  9.279957E-01  6.315556E-01
    7.6250  9.873157E-01  6.484444E-01
    7.6750  7.821593E-01  6.620000E-01
    7.7250  7.087829E-01  6.744444E-01
    7.7750  6.684596E-01  6.863333E-01
    7.8250  7.154537E-01  6.992222E-01
    7.8750  7.246663E-01  7.124444E-01
    7.9250  8.117597E-01  7.274444E-01
    7.9750  9.084946E-01  7.444444E-01

g(r)  :C       O2      

        r      g(r)         n(r)

    2.5750  0.000000E+00  0.000000E+00
    2.6250  0.000000E+00  0.000000E+00
    2.6750  2.322128E+00  8.888889E-04
    2.7250  4.195681E+00  2.555556E-03
    2.7750  8.091703E+00  5.888889E-03
    2.8250  9.889897E+00  1.011111E-02
    2.8750  1.356949E+01  1.611111E-02
    2.9250  3.423050E+01  3.177778E-02
    2.9750  2.910006E+01  4.555556E-02
    3.0250  4.834765E+01  6.922222E-02
    3.0750  6.040728E+01  9.977778E-02
    3.1250  7.188922E+01  1.373333E-01
    3.1750  9.292584E+01  1.874444E-01
    3.2250  9.006681E+01  2.375556E-01
    3.2750  8.675677E+01  2.873333E-01
    3.3250  9.468811E+01  3.433333E-01
    3.3750  9.901494E+01  4.036667E-01
    3.4250  1.131432E+02  4.746667E-01
    3.4750  8.909822E+01  5.322222E-01
    3.5250  7.906641E+01  5.847778E-01
    3.5750  9.035913E+01  6.465556E-01
    3.6250  7.602888E+01  7.000000E-01
    3.6750  8.027966E+01  7.580000E-01
    3.7250  8.472543E+01  8.208889E-01
    3.7750  7.972664E+01  8.816667E-01
    3.8250  8.006938E+01  9.443333E-01
    3.8750  7.649483E+01  1.005778E+00
    3.9250  9.060256E+01  1.080444E+00
    3.9750  8.242215E+01  1.150111E+00
    4.0250  8.692581E+01  1.225444E+00
    4.0750  7.642526E+01  1.293333E+00
    4.1250  9.448093E+01  1.379333E+00
    4.1750  1.073651E+02  1.479444E+00
    4.2250  1.247363E+02  1.598556E+00
    4.2750  1.426340E+02  1.738000E+00
    4.3250  1.328038E+02  1.870889E+00
    4.3750  1.074313E+02  1.980889E+00
    4.4250  9.631880E+01  2.081778E+00
    4.4750  9.552684E+01  2.184111E+00
    4.5250  8.926835E+01  2.281889E+00
    4.5750  9.357968E+01  2.386667E+00
    4.6250  9.554848E+01  2.496000E+00
    4.6750  8.410703E+01  2.594333E+00
    4.7250  8.298767E+01  2.693444E+00
    4.7750  8.207870E+01  2.793556E+00
    4.8250  8.600722E+01  2.900667E+00
    4.8750  7.568699E+01  2.996889E+00
    4.9250  7.852529E+01  3.098778E+00
    4.9750  6.822713E+01  3.189111E+00
    5.0250  7.370360E+01  3.288667E+00
    5.0750  7.048427E+01  3.385778E+00
    5.1250  6.919477E+01  3.483000E+00
    5.1750  7.127674E+01  3.585111E+00
    5.2250  6.931047E+01  3.686333E+00
    5.2750  6.643520E+01  3.785222E+00
    5.3250  6.109139E+01  3.877889E+00
    5.3750  6.247642E+01  3.974444E+00
    5.4250  6.210642E+01  4.072222E+00
    5.4750  6.707497E+01  4.179778E+00
    5.5250  6.892842E+01  4.292333E+00
    5.5750  6.555907E+01  4.401333E+00
    5.6250  6.052564E+01  4.503778E+00
    5.6750  5.333685E+01  4.595667E+00
    5.7250  5.158543E+01  4.686111E+00
    5.7750  5.848107E+01  4.790444E+00
    5.8250  6.311325E+01  4.905000E+00
    5.8750  6.481175E+01  5.024667E+00
    5.9250  6.147417E+01  5.140111E+00
    5.9750  6.108961E+01  5.256778E+00
    6.0250  6.351302E+01  5.380111E+00
    6.0750  6.219044E+01  5.502889E+00
    6.1250  6.178826E+01  5.626889E+00
    6.1750  6.427796E+01  5.758000E+00
    6.2250  5.933664E+01  5.881000E+00
    6.2750  5.586279E+01  5.998667E+00
    6.3250  5.436004E+01  6.115000E+00
    6.3750  5.151745E+01  6.227000E+00
    6.4250  5.207728E+01  6.342000E+00
    6.4750  5.003755E+01  6.454222E+00
    6.5250  5.907958E+01  6.588778E+00
    6.5750  6.010631E+01  6.727778E+00
    6.6250  5.404415E+01  6.854667E+00
    6.6750  5.053370E+01  6.975111E+00
    6.7250  5.378073E+01  7.105222E+00
    6.7750  5.145129E+01  7.231556E+00
    6.8250  4.905032E+01  7.353778E+00
    6.8750  4.987753E+01  7.479889E+00
    6.9250  4.972295E+01  7.607444E+00
    6.9750  4.384666E+01  7.721556E+00
    7.0250  5.585124E+01  7.869000E+00
    7.0750  4.552064E+01  7.990889E+00
    7.1250  4.799355E+01  8.121222E+00
    7.1750  4.660074E+01  8.249556E+00
    7.2250  4.949933E+01  8.387778E+00
    7.2750  4.340541E+01  8.510667E+00
    7.3250  4.397621E+01  8.636889E+00
    7.3750  4.368745E+01  8.764000E+00
    7.4250  4.626581E+01  8.900444E+00
    7.4750  4.497982E+01  9.034889E+00
    7.5250  4.005571E+01  9.156222E+00
    7.5750  3.829792E+01  9.273778E+00
    7.6250  4.215578E+01  9.404889E+00
    7.6750  4.058574E+01  9.532778E+00
    7.7250  4.002725E+01  9.660556E+00
    7.7750  4.298445E+01  9.799556E+00
    7.8250  3.806090E+01  9.924222E+00
    7.8750  3.985665E+01  1.005644E+01
    7.9250  4.044668E+01  1.019233E+01
    7.9750  3.932060E+01  1.032611E+01

g(r)  :C       OH      

        r      g(r)         n(r)

    1.4250  0.000000E+00  0.000000E+00
    1.4750  0.000000E+00  0.000000E+00
    1.5250  1.786108E+00  1.111111E-04
    1.5750  0.000000E+00  1.111111E-04
    1.6250  4.719181E+00  4.444444E-04
    1.6750  7.402775E+00  1.000000E-03
    1.7250  6.979877E+00  1.555556E-03
    1.7750  2.768728E+01  3.888889E-03
    1.8250  4.365174E+01  7.777778E-03
    1.8750  5.671519E+01  1.311111E-02
    1.9250  7.398513E+01  2.044444E-02
    1.9750  8.413101E+01  2.922222E-02
    2.0250  9.421005E+01  3.955556E-02
    2.0750  1.437525E+02  5.611111E-02
    2.1250  1.600655E+02  7.544444E-02
    2.1750  1.914279E+02  9.966667E-02
    2.2250  1.938296E+02  1.253333E-01
    2.2750  1.878114E+02  1.513333E-01
    2.3250  2.005692E+02  1.803333E-01
    2.3750  2.143069E+02  2.126667E-01
    2.4250  2.126249E+02  2.461111E-01
    2.4750  1.980177E+02  2.785556E-01
    2.5250  1.896018E+02  3.108889E-01
    2.5750  1.992257E+02  3.462222E-01
    2.6250  2.073830E+02  3.844444E-01
    2.6750  2.176995E+02  4.261111E-01
    2.7250  2.142594E+02  4.686667E-01
    2.7750  1.958192E+02  5.090000E-01
    2.8250  1.967569E+02  5.510000E-01
    2.8750  1.939934E+02  5.938889E-01
    2.9250  1.883891E+02  6.370000E-01
    2.9750  1.835181E+02  6.804444E-01
    3.0250  1.874890E+02  7.263333E-01
    3.0750  2.025291E+02  7.775556E-01
    3.1250  1.688759E+02  8.216667E-01
    3.1750  1.771978E+02  8.694444E-01
    3.2250  1.901189E+02  9.223333E-01
    3.2750  2.219269E+02  9.860000E-01
    3.3250  1.893762E+02  1.042000E+00
    3.3750  2.031356E+02  1.103889E+00
    3.4250  1.979563E+02  1.166000E+00
    3.4750  2.091572E+02  1.233556E+00
    3.5250  2.099522E+02  1.303333E+00
    3.5750  2.034705E+02  1.372889E+00
    3.6250  2.064318E+02  1.445444E+00
    3.6750  2.325342E+02  1.529444E+00
    3.7250  2.401053E+02  1.618556E+00
    3.7750  2.597310E+02  1.717556E+00
    3.8250  2.413439E+02  1.812000E+00
    3.8750  2.531384E+02  1.913667E+00
    3.9250  2.440337E+02  2.014222E+00
    3.9750  2.681678E+02  2.127556E+00
    4.0250  2.494950E+02  2.235667E+00
    4.0750  2.541672E+02  2.348556E+00
    4.1250  2.477988E+02  2.461333E+00
    4.1750  2.666848E+02  2.585667E+00
    4.2250  2.648318E+02  2.712111E+00
    4.2750  2.625374E+02  2.840444E+00
    4.3250  2.802649E+02  2.980667E+00
    4.3750  2.864834E+02  3.127333E+00
    4.4250  2.948968E+02  3.281778E+00
    4.4750  2.953968E+02  3.440000E+00
    4.5250  3.203516E+02  3.615444E+00
    4.5750  3.461357E+02  3.809222E+00
    4.6250  3.400516E+02  4.003778E+00
    4.6750  3.394693E+02  4.202222E+00
    4.7250  3.464642E+02  4.409111E+00
    4.7750  3.545508E+02  4.625333E+00
    4.8250  3.686534E+02  4.854889E+00
    4.8750  3.579837E+02  5.082444E+00
    4.9250  3.565750E+02  5.313778E+00
    4.9750  3.492759E+02  5.545000E+00
    5.0250  3.545341E+02  5.784444E+00
    5.0750  3.751634E+02  6.042889E+00
    5.1250  3.773685E+02  6.308000E+00
    5.1750  3.874849E+02  6.585556E+00
    5.2250  3.785828E+02  6.862000E+00
    5.2750  3.642739E+02  7.133111E+00
    5.3250  3.727015E+02  7.415778E+00
    5.3750  3.806101E+02  7.709889E+00
    5.4250  3.815310E+02  8.010222E+00
    5.4750  3.804149E+02  8.315222E+00
    5.5250  3.844477E+02  8.629111E+00
    5.5750  3.930871E+02  8.955889E+00
    5.6250  4.005721E+02  9.294889E+00
    5.6750  4.085074E+02  9.646778E+00
    5.7250  4.153451E+02  1.001089E+01
    5.7750  4.044474E+02  1.037167E+01
    5.8250  4.130826E+02  1.074656E+01
    5.8750  4.131824E+02  1.112800E+01
    5.9250  4.446967E+02  1.154556E+01
    5.9750  4.520631E+02  1.197722E+01
    6.0250  4.397848E+02  1.240422E+01
    6.0750  4.356145E+02  1.283422E+01
    6.1250  4.453627E+02  1.328111E+01
    6.1750  4.604045E+02  1.375067E+01
    6.2250  4.487501E+02  1.421578E+01
    6.2750  4.708510E+02  1.471167E+01
    6.3250  4.750662E+02  1.522000E+01
    6.3750  4.904379E+02  1.575311E+01
    6.4250  5.014514E+02  1.630678E+01
    6.4750  5.023572E+02  1.687011E+01
    6.5250  5.052255E+02  1.744544E+01
    6.5750  5.090058E+02  1.803400E+01
    6.6250  5.131828E+02  1.863644E+01
    6.6750  5.206277E+02  1.925689E+01
    6.7250  5.174157E+02  1.988278E+01
    6.7750  5.312561E+02  2.053500E+01
    6.8250  5.598871E+02  2.123256E+01
    6.8750  5.610893E+02  2.194189E+01
    6.9250  5.508505E+02  2.264844E+01
    6.9750  5.483608E+02  2.336200E+01
    7.0250  5.582599E+02  2.409889E+01
    7.0750  5.518910E+02  2.483778E+01
    7.1250  5.736314E+02  2.561667E+01
    7.1750  5.843047E+02  2.642122E+01
    7.2250  5.847606E+02  2.723767E+01
    7.2750  5.976289E+02  2.808367E+01
    7.3250  5.837687E+02  2.892144E+01
    7.3750  5.784769E+02  2.976300E+01
    7.4250  5.802065E+02  3.061856E+01
    7.4750  5.934363E+02  3.150544E+01
    7.5250  6.001020E+02  3.241433E+01
    7.5750  6.134907E+02  3.335589E+01
    7.6250  5.975404E+02  3.428511E+01
    7.6750  6.229258E+02  3.526656E+01
    7.7250  6.322913E+02  3.627578E+01
    7.7750  6.261780E+02  3.728822E+01
    7.8250  6.340770E+02  3.832667E+01
    7.8750  6.265197E+02  3.936589E+01
    7.9250  6.556794E+02  4.046733E+01
    7.9750  6.417356E+02  4.155900E+01

g(r)  :C       HO      

        r      g(r)         n(r)

    1.5250  0.000000E+00  0.000000E+00
    1.5750  0.000000E+00  0.000000E+00
    1.6250  4.719181E+00  3.333333E-04
    1.6750  8.883330E+00  1.000000E-03
    1.7250  1.535573E+01  2.222222E-03
    1.7750  1.845819E+01  3.777778E-03
    1.8250  9.977540E+00  4.666667E-03
    1.8750  7.089398E+00  5.333333E-03
    1.9250  5.604934E+00  5.888889E-03
    1.9750  6.389697E+00  6.555556E-03
    2.0250  7.091079E+00  7.333333E-03
    2.0750  7.718256E+00  8.222222E-03
    2.1250  2.759750E+00  8.555556E-03
    2.1750  6.146768E+00  9.333333E-03
    2.2250  6.712713E+00  1.022222E-02
    2.2750  4.013064E+00  1.077778E-02
    2.3250  3.842322E+00  1.133333E-02
    2.3750  8.100947E+00  1.255556E-02
    2.4250  4.944764E+00  1.333333E-02
    2.4750  4.747000E+00  1.411111E-02
    2.5250  2.606210E+00  1.455556E-02
    2.5750  3.758976E+00  1.522222E-02
    2.6250  4.822860E+00  1.611111E-02
    2.6750  6.966384E+00  1.744444E-02
    2.7250  7.272514E+00  1.888889E-02
    2.7750  5.394469E+00  2.000000E-02
    2.8250  5.725730E+00  2.122222E-02
    2.8750  8.543753E+00  2.311111E-02
    2.9250  1.068186E+01  2.555556E-02
    2.9750  7.979049E+00  2.744444E-02
    3.0250  4.993654E+00  2.866667E-02
    3.0750  5.711234E+00  3.011111E-02
    3.1250  3.403040E+00  3.100000E-02
    3.1750  5.769232E+00  3.255556E-02
    3.2250  4.393503E+00  3.377778E-02
    3.2750  3.485763E+00  3.477778E-02
    3.3250  5.260451E+00  3.633333E-02
    3.3750  4.376351E+00  3.766667E-02
    3.4250  4.249509E+00  3.900000E-02
    3.4750  4.816120E+00  4.055556E-02
    3.5250  7.020696E+00  4.288889E-02
    3.5750  5.200525E+00  4.466667E-02
    3.6250  5.690311E+00  4.666667E-02
    3.6750  7.689622E+00  4.944444E-02
    3.7250  5.987663E+00  5.166667E-02
    3.7750  6.121607E+00  5.400000E-02
    3.8250  6.246547E+00  5.644444E-02
    3.8750  6.363042E+00  5.900000E-02
    3.9250  5.393010E+00  6.122222E-02
    3.9750  2.366186E+00  6.222222E-02
    4.0250  3.333438E+00  6.366667E-02
    4.0750  3.252139E+00  6.511111E-02
    4.1250  2.685504E+00  6.633333E-02
    4.1750  3.336540E+00  6.788889E-02
    4.2250  3.258036E+00  6.944444E-02
    4.2750  2.273051E+00  7.055556E-02
    4.3250  3.775359E+00  7.244444E-02
    4.3750  5.208789E+00  7.511111E-02
    4.4250  4.030963E+00  7.722222E-02
    4.4750  3.319065E+00  7.900000E-02
    4.5250  3.043239E+00  8.066667E-02
    4.5750  7.145002E+00  8.466667E-02
    4.6250  5.631923E+00  8.788889E-02
    4.6750  7.792968E+00  9.244444E-02
    4.7250  4.837846E+00  9.533333E-02
    4.7750  9.838512E+00  1.013333E-01
    4.8250  1.195536E+01  1.087778E-01
    4.8750  6.467480E+00  1.128889E-01
    4.9250  5.651766E+00  1.165556E-01
    4.9750  1.309155E+01  1.252222E-01
    5.0250  1.776783E+01  1.372222E-01
    5.0750  1.161297E+01  1.452222E-01
    5.1250  1.423435E+01  1.552222E-01
    5.1750  1.070314E+01  1.628889E-01
    5.2250  1.034712E+01  1.704444E-01
    5.2750  8.658970E+00  1.768889E-01
    5.3250  8.204120E+00  1.831111E-01
    5.3750  8.483564E+00  1.896667E-01
    5.4250  1.002172E+01  1.975556E-01
    5.4750  9.423756E+00  2.051111E-01
    5.5250  1.170354E+01  2.146667E-01
    5.5750  1.483600E+01  2.270000E-01
    5.6250  9.059153E+00  2.346667E-01
    5.6750  1.006112E+01  2.433333E-01
    5.7250  1.343503E+01  2.551111E-01
    5.7750  1.033851E+01  2.643333E-01
    5.8250  1.224311E+01  2.754444E-01
    5.8750  1.347988E+01  2.878889E-01
    5.9250  1.183333E+01  2.990000E-01
    5.9750  1.058887E+01  3.091111E-01
    6.0250  8.926155E+00  3.177778E-01
    6.0750  8.554704E+00  3.262222E-01
    6.1250  9.190728E+00  3.354444E-01
    6.1750  7.953036E+00  3.435556E-01
    6.2250  6.539359E+00  3.503333E-01
    6.2750  5.802556E+00  3.564444E-01
    6.3250  7.061094E+00  3.640000E-01
    6.3750  4.395338E+00  3.687778E-01
    6.4250  4.528459E+00  3.737778E-01
    6.4750  5.746887E+00  3.802222E-01
    6.5250  4.293149E+00  3.851111E-01
    6.5750  2.882797E+00  3.884444E-01
    6.6250  4.069875E+00  3.932222E-01
    6.6750  4.195603E+00  3.982222E-01
    6.7250  3.031194E+00  4.018889E-01
    6.7750  5.792230E+00  4.090000E-01
    6.8250  5.796856E+00  4.162222E-01
    6.8750  7.997983E+00  4.263333E-01
    6.9250  7.189903E+00  4.355556E-01
    6.9750  1.144197E+01  4.504444E-01
    7.0250  8.670200E+00  4.618889E-01
    7.0750  7.884158E+00  4.724444E-01
    7.1250  5.728131E+00  4.802222E-01
    7.1750  4.841635E+00  4.868889E-01
    7.2250  3.819884E+00  4.922222E-01
    7.2750  4.866429E+00  4.991111E-01
    7.3250  4.103414E+00  5.050000E-01
    7.3750  5.040860E+00  5.123333E-01
    7.4250  5.349956E+00  5.202222E-01
    7.4750  5.576011E+00  5.285556E-01
    7.5250  6.089055E+00  5.377778E-01
    7.5750  4.126619E+00  5.441111E-01
    7.6250  4.215578E+00  5.506667E-01
    7.6750  2.468290E+00  5.545556E-01
    7.7250  2.645279E+00  5.587778E-01
    7.7750  2.267765E+00  5.624444E-01
    7.8250  2.374566E+00  5.663333E-01
    7.8750  2.009579E+00  5.696667E-01
    7.9250  4.497750E+00  5.772222E-01
    7.9750  2.612664E+00  5.816667E-01

g(r)  :C       H3      

        r      g(r)         n(r)

    2.1250  0.000000E+00  0.000000E+00
    2.1750  0.000000E+00  0.000000E+00
    2.2250  8.390891E-01  4.444444E-04
    2.2750  1.805879E+00  1.444444E-03
    2.3250  7.108296E+00  5.555556E-03
    2.3750  2.172527E+01  1.866667E-02
    2.4250  4.044111E+01  4.411111E-02
    2.4750  6.408450E+01  8.611111E-02
    2.5250  9.447512E+01  1.505556E-01
    2.5750  1.076007E+02  2.268889E-01
    2.6250  1.285594E+02  3.216667E-01
    2.6750  1.364250E+02  4.261111E-01
    2.7250  1.528626E+02  5.475556E-01
    2.7750  1.684423E+02  6.863333E-01
    2.8250  1.777579E+02  8.381111E-01
    2.8750  1.777854E+02  9.953333E-01
    2.9250  1.705456E+02  1.151444E+00
    2.9750  1.650959E+02  1.307778E+00
    3.0250  1.626342E+02  1.467000E+00
    3.0750  1.690306E+02  1.638000E+00
    3.1250  1.670680E+02  1.812556E+00
    3.1750  1.658654E+02  1.991444E+00
    3.2250  1.755404E+02  2.186778E+00
    3.2750  1.579244E+02  2.368000E+00
    3.3250  1.597862E+02  2.557000E+00
    3.3750  1.531723E+02  2.743667E+00
    3.4250  1.730790E+02  2.960889E+00
    3.4750  1.688222E+02  3.179000E+00
    3.5250  1.689982E+02  3.403667E+00
    3.5750  1.638165E+02  3.627667E+00
    3.6250  1.662045E+02  3.861333E+00
    3.6750  1.748620E+02  4.114000E+00
    3.7250  1.750643E+02  4.373889E+00
    3.7750  1.829194E+02  4.652778E+00
    3.8250  1.817887E+02  4.937333E+00
    3.8750  1.725629E+02  5.214556E+00
    3.9250  1.874071E+02  5.523444E+00
    3.9750  1.856799E+02  5.837333E+00
    4.0250  1.885957E+02  6.164222E+00
    4.0750  1.945029E+02  6.509778E+00
    4.1250  2.086759E+02  6.889667E+00
    4.1750  2.184838E+02  7.297111E+00
    4.2250  2.246882E+02  7.726222E+00
    4.2750  2.176446E+02  8.151778E+00
    4.3250  2.161948E+02  8.584444E+00
    4.3750  2.276132E+02  9.050556E+00
    4.4250  2.265295E+02  9.525111E+00
    4.4750  2.268374E+02  1.001111E+01
    4.5250  2.300182E+02  1.051500E+01
    4.5750  2.269531E+02  1.102322E+01
    4.6250  2.316857E+02  1.155344E+01
    4.6750  2.418196E+02  1.211889E+01
    4.7250  2.464976E+02  1.270767E+01
    4.7750  2.410891E+02  1.329578E+01
    4.8250  2.378581E+02  1.388822E+01
    4.8750  2.467256E+02  1.451556E+01
    4.9250  2.499194E+02  1.516411E+01
    4.9750  2.484877E+02  1.582211E+01
    5.0250  2.510529E+02  1.650033E+01
    5.0750  2.618160E+02  1.722178E+01
    5.1250  2.656684E+02  1.796833E+01
    5.1750  2.541221E+02  1.869644E+01
    5.2250  2.676556E+02  1.947822E+01
    5.2750  2.720111E+02  2.028800E+01
    5.3250  2.802952E+02  2.113833E+01
    5.3750  2.786635E+02  2.199967E+01
    5.4250  2.796553E+02  2.288022E+01
    5.4750  2.845489E+02  2.379278E+01
    5.5250  2.861924E+02  2.472744E+01
    5.5750  2.889010E+02  2.568811E+01
    5.6250  2.793567E+02  2.663378E+01
    5.6750  2.848072E+02  2.761511E+01
    5.7250  2.877757E+02  2.862422E+01
    5.7750  2.948654E+02  2.967633E+01
    5.8250  2.980892E+02  3.075844E+01
    5.8750  2.975202E+02  3.185711E+01
    5.9250  2.904788E+02  3.294811E+01
    5.9750  2.773759E+02  3.400756E+01
    6.0250  2.875824E+02  3.512444E+01
    6.0750  2.864419E+02  3.625544E+01
    6.1250  2.875147E+02  3.740944E+01
    6.1750  2.827958E+02  3.856311E+01
    6.2250  2.869010E+02  3.975256E+01
    6.2750  2.904179E+02  4.097600E+01
    6.3250  2.856887E+02  4.219878E+01
    6.3750  2.958420E+02  4.348511E+01
    6.4250  2.937209E+02  4.478233E+01
    6.4750  3.017116E+02  4.613567E+01
    6.5250  3.056673E+02  4.752800E+01
    6.5750  3.086755E+02  4.895567E+01
    6.6250  3.076068E+02  5.040011E+01
    6.6750  3.134348E+02  5.189422E+01
    6.7250  3.102152E+02  5.339522E+01
    6.7750  3.047935E+02  5.489200E+01
    6.8250  3.131194E+02  5.645244E+01
    6.8750  3.224022E+02  5.808278E+01
    6.9250  3.203405E+02  5.972633E+01
    6.9750  3.262670E+02  6.142456E+01
    7.0250  3.259322E+02  6.314544E+01
    7.0750  3.267776E+02  6.489544E+01
    7.1250  3.273831E+02  6.667356E+01
    7.1750  3.301794E+02  6.849211E+01
    7.2250  3.289079E+02  7.032900E+01
    7.2750  3.384523E+02  7.224544E+01
    7.3250  3.346799E+02  7.416667E+01
    7.3750  3.320094E+02  7.609867E+01
    7.4250  3.380079E+02  7.809233E+01
    7.4750  3.361777E+02  8.010200E+01
    7.5250  3.438849E+02  8.218533E+01
    7.5750  3.473962E+02  8.431800E+01
    7.6250  3.439447E+02  8.645744E+01
    7.6750  3.502856E+02  8.866500E+01
    7.7250  3.489332E+02  9.089278E+01
    7.7750  3.520533E+02  9.316967E+01
    7.8250  3.559644E+02  9.550156E+01
    7.8750  3.545735E+02  9.785411E+01
    7.9250  3.587783E+02  1.002649E+02
    7.9750  3.570042E+02  1.026941E+02

g(r)  :C       NB      

        r      g(r)         n(r)

    1.6750  0.000000E+00  0.000000E+00
    1.7250  0.000000E+00  0.000000E+00
    1.7750  1.582130E+01  6.666667E-04
    1.8250  3.242701E+01  2.111111E-03
    1.8750  4.726265E+01  4.333333E-03
    1.9250  7.398513E+01  8.000000E-03
    1.9750  9.584545E+01  1.300000E-02
    2.0250  7.293681E+01  1.700000E-02
    2.0750  4.823910E+01  1.977778E-02
    2.1250  5.151533E+01  2.288889E-02
    2.1750  5.268658E+01  2.622222E-02
    2.2250  3.691992E+01  2.866667E-02
    2.2750  3.531497E+01  3.111111E-02
    2.3250  2.151700E+01  3.266667E-02
    2.3750  2.062059E+01  3.422222E-02
    2.4250  2.966858E+01  3.655556E-02
    2.4750  3.526343E+01  3.944444E-02
    2.5250  2.997142E+01  4.200000E-02
    2.5750  3.132480E+01  4.477778E-02
    2.6250  5.666860E+01  5.000000E-02
    2.6750  4.295937E+01  5.411111E-02
    2.7250  5.146702E+01  5.922222E-02
    2.7750  4.315575E+01  6.366667E-02
    2.8250  7.495501E+01  7.166667E-02
    2.8750  7.940664E+01  8.044444E-02
    2.9250  5.729360E+01  8.700000E-02
    2.9750  5.162914E+01  9.311111E-02
    3.0250  6.173972E+01  1.006667E-01
    3.0750  6.765615E+01  1.092222E-01
    3.1250  8.762828E+01  1.206667E-01
    3.1750  6.923078E+01  1.300000E-01
    3.2250  7.269251E+01  1.401111E-01
    3.2750  8.675677E+01  1.525556E-01
    3.3250  7.890676E+01  1.642222E-01
    3.3750  7.002162E+01  1.748889E-01
    3.4250  5.595187E+01  1.836667E-01
    3.4750  6.604965E+01  1.943333E-01
    3.5250  7.689334E+01  2.071111E-01
    3.5750  6.565663E+01  2.183333E-01
    3.6250  3.667089E+01  2.247778E-01
    3.6750  4.490740E+01  2.328889E-01
    3.7250  5.448773E+01  2.430000E-01
    3.7750  3.964469E+01  2.505556E-01
    3.8250  4.713304E+01  2.597778E-01
    3.8750  4.481795E+01  2.687778E-01
    3.9250  5.123359E+01  2.793333E-01
    3.9750  3.996226E+01  2.877778E-01
    4.0250  5.589919E+01  2.998889E-01
    4.0750  5.353521E+01  3.117778E-01
    4.1250  4.882735E+01  3.228889E-01
    4.1750  6.816074E+01  3.387778E-01
    4.2250  6.748790E+01  3.548889E-01
    4.2750  5.682628E+01  3.687778E-01
    4.3250  5.107839E+01  3.815556E-01
    4.3750  5.339009E+01  3.952222E-01
    4.4250  5.303899E+01  4.091111E-01
    4.4750  4.107343E+01  4.201111E-01
    4.5250  5.437254E+01  4.350000E-01
    4.5750  5.398446E+01  4.501111E-01
    4.6250  5.903809E+01  4.670000E-01
    4.6750  5.626143E+01  4.834444E-01
    4.7250  5.061132E+01  4.985556E-01
    4.7750  4.627745E+01  5.126667E-01
    4.8250  4.746457E+01  5.274444E-01
    4.8750  4.474797E+01  5.416667E-01
    4.9250  5.446247E+01  5.593333E-01
    4.9750  6.847889E+01  5.820000E-01
    5.0250  5.725190E+01  6.013333E-01
    5.0750  5.258095E+01  6.194444E-01
    5.1250  5.029471E+01  6.371111E-01
    5.1750  6.049604E+01  6.587778E-01
    5.2250  6.025675E+01  6.807778E-01
    5.2750  4.807221E+01  6.986667E-01
    5.3250  5.039674E+01  7.177778E-01
    5.3750  4.026098E+01  7.333333E-01
    5.4250  4.883823E+01  7.525556E-01
    5.4750  5.293934E+01  7.737778E-01
    5.5250  5.470725E+01  7.961111E-01
    5.5750  5.025527E+01  8.170000E-01
    5.6250  5.724334E+01  8.412222E-01
    5.6750  6.397842E+01  8.687778E-01
    5.7250  6.185182E+01  8.958889E-01
    5.7750  6.402400E+01  9.244444E-01
    5.8250  5.582860E+01  9.497778E-01
    5.8750  5.801163E+01  9.765556E-01
    5.9250  6.035000E+01  1.004889E+00
    5.9750  5.864602E+01  1.032889E+00
    6.0250  5.996545E+01  1.062000E+00
    6.0750  7.294011E+01  1.098000E+00
    6.1250  7.352582E+01  1.134889E+00
    6.1750  7.016103E+01  1.170667E+00
    6.2250  7.289777E+01  1.208444E+00
    6.2750  6.435562E+01  1.242333E+00
    6.3250  7.725667E+01  1.283667E+00
    6.3750  7.175644E+01  1.322667E+00
    6.4250  7.547432E+01  1.364333E+00
    6.4750  7.034983E+01  1.403778E+00
    6.5250  7.103209E+01  1.444222E+00
    6.5750  7.130118E+01  1.485444E+00
    6.6250  7.041829E+01  1.526778E+00
    6.6750  6.918082E+01  1.568000E+00
    6.7250  6.760482E+01  1.608889E+00
    6.7750  6.461957E+01  1.648556E+00
    6.8250  7.705359E+01  1.696556E+00
    6.8750  7.400331E+01  1.743333E+00
    6.9250  6.704801E+01  1.786333E+00
    6.9750  6.609020E+01  1.829333E+00
    7.0250  6.397429E+01  1.871556E+00
    7.0750  6.157942E+01  1.912778E+00
    7.1250  6.022720E+01  1.953667E+00
    7.1750  6.181154E+01  1.996222E+00
    7.2250  6.700714E+01  2.043000E+00
    7.2750  6.813000E+01  2.091222E+00
    7.3250  7.138392E+01  2.142444E+00
    7.3750  6.644770E+01  2.190778E+00
    7.4250  6.721353E+01  2.240333E+00
    7.4750  6.929123E+01  2.292111E+00
    7.5250  5.942331E+01  2.337111E+00
    7.5750  6.211648E+01  2.384778E+00
    7.6250  5.701748E+01  2.429111E+00
    7.6750  6.530389E+01  2.480556E+00
    7.7250  6.543585E+01  2.532778E+00
    7.7750  6.047373E+01  2.581667E+00
    7.8250  6.743768E+01  2.636889E+00
    7.8750  6.578022E+01  2.691444E+00
    7.9250  6.892141E+01  2.749333E+00
    7.9750  6.544724E+01  2.805000E+00

g(r)  :C       N3      

        r      g(r)         n(r)

    1.4250  0.000000E+00  0.000000E+00
    1.4750  0.000000E+00  0.000000E+00
    1.5250  3.572217E+00  1.111111E-04
    1.5750  6.698056E+00  3.333333E-04
    1.6250  1.069681E+02  4.111111E-03
    1.6750  6.040664E+02  2.677778E-02
    1.7250  1.379224E+03  8.166667E-02
    1.7750  1.555761E+03  1.472222E-01
    1.8250  1.164878E+03  1.991111E-01
    1.8750  8.081914E+02  2.371111E-01
    1.9250  5.627354E+02  2.650000E-01
    1.9750  4.621881E+02  2.891111E-01
    2.0250  3.423978E+02  3.078889E-01
    2.0750  2.161112E+02  3.203333E-01
    2.1250  2.244597E+02  3.338889E-01
    2.1750  1.861592E+02  3.456667E-01
    2.2250  1.929905E+02  3.584444E-01
    2.2750  1.878114E+02  3.714444E-01
    2.3250  1.567667E+02  3.827778E-01
    2.3750  1.340339E+02  3.928889E-01
    2.4250  1.172615E+02  4.021111E-01
    2.4750  1.369849E+02  4.133333E-01
    2.5250  1.394322E+02  4.252222E-01
    2.5750  1.315642E+02  4.368889E-01
    2.6250  1.675944E+02  4.523333E-01
    2.6750  1.915756E+02  4.706667E-01
    2.7250  2.002738E+02  4.905556E-01
    2.7750  2.017531E+02  5.113333E-01
    2.8250  2.207009E+02  5.348889E-01
    2.8750  2.442508E+02  5.618889E-01
    2.9250  2.699597E+02  5.927778E-01
    2.9750  3.341814E+02  6.323333E-01
    3.0250  4.312701E+02  6.851111E-01
    3.0750  4.384470E+02  7.405556E-01
    3.1250  4.840825E+02  8.037778E-01
    3.1750  4.013737E+02  8.578889E-01
    3.2250  3.842318E+02  9.113333E-01
    3.2750  3.764624E+02  9.653333E-01
    3.3250  3.614681E+02  1.018778E+00
    3.3750  2.975919E+02  1.064111E+00
    3.4250  3.116307E+02  1.113000E+00
    3.4750  2.951594E+02  1.160667E+00
    3.5250  2.707983E+02  1.205667E+00
    3.5750  2.665269E+02  1.251222E+00
    3.6250  2.472124E+02  1.294667E+00
    3.6750  2.694444E+02  1.343333E+00
    3.7250  2.969881E+02  1.398444E+00
    3.7750  3.486401E+02  1.464889E+00
    3.8250  2.651943E+02  1.516778E+00
    3.8750  2.500952E+02  1.567000E+00
    3.9250  2.513142E+02  1.618778E+00
    3.9750  2.408252E+02  1.669667E+00
    4.0250  2.271866E+02  1.718889E+00
    4.0750  2.541672E+02  1.775333E+00
    4.1250  2.885696E+02  1.841000E+00
    4.1750  2.726429E+02  1.904556E+00
    4.2250  2.601775E+02  1.966667E+00
    4.2750  2.709477E+02  2.032889E+00
    4.3250  2.518387E+02  2.095889E+00
    4.3750  2.721592E+02  2.165556E+00
    4.4250  2.558601E+02  2.232556E+00
    4.4750  2.489299E+02  2.299222E+00
    4.5250  2.706454E+02  2.373333E+00
    4.5750  2.742887E+02  2.450111E+00
    4.6250  2.551844E+02  2.523111E+00
    4.6750  2.353096E+02  2.591889E+00
    4.7250  2.497073E+02  2.666444E+00
    4.7750  2.459628E+02  2.741444E+00
    4.8250  2.755086E+02  2.827222E+00
    4.8750  2.688374E+02  2.912667E+00
    4.9250  2.610088E+02  2.997333E+00
    4.9750  2.594813E+02  3.083222E+00
    5.0250  2.668465E+02  3.173333E+00
    5.0750  2.829048E+02  3.270778E+00
    5.1250  2.932277E+02  3.373778E+00
    5.1750  2.947243E+02  3.479333E+00
    5.2250  2.586780E+02  3.573778E+00
    5.2750  2.776842E+02  3.677111E+00
    5.3250  2.768891E+02  3.782111E+00
    5.3750  3.002319E+02  3.898111E+00
    5.4250  2.981108E+02  4.015444E+00
    5.4750  2.929680E+02  4.132889E+00
    5.5250  2.950381E+02  4.253333E+00
    5.5750  3.044721E+02  4.379889E+00
    5.6250  3.164139E+02  4.513778E+00
    5.6750  3.162804E+02  4.650000E+00
    5.7250  2.785867E+02  4.772111E+00
    5.7750  3.044254E+02  4.907889E+00
    5.8250  2.923655E+02  5.040556E+00
    5.8750  3.025752E+02  5.180222E+00
    5.9250  2.915733E+02  5.317111E+00
    5.9750  2.981173E+02  5.459444E+00
    6.0250  3.073801E+02  5.608667E+00
    6.0750  3.014407E+02  5.757444E+00
    6.1250  3.047335E+02  5.910333E+00
    6.1750  2.884882E+02  6.057444E+00
    6.2250  2.804420E+02  6.202778E+00
    6.2750  2.833757E+02  6.352000E+00
    6.3250  2.685292E+02  6.495667E+00
    6.3750  2.870258E+02  6.651667E+00
    6.4250  2.984758E+02  6.816444E+00
    6.4750  2.815975E+02  6.974333E+00
    6.5250  2.903730E+02  7.139667E+00
    6.5750  2.988499E+02  7.312444E+00
    6.6250  3.057138E+02  7.491889E+00
    6.6750  3.032022E+02  7.672556E+00
    6.7250  2.917295E+02  7.849000E+00
    6.7750  2.834573E+02  8.023000E+00
    6.8250  2.996529E+02  8.209667E+00
    6.8750  3.011109E+02  8.400000E+00
    6.9250  2.924471E+02  8.587556E+00
    6.9750  2.930511E+02  8.778222E+00
    7.0250  2.951235E+02  8.973000E+00
    7.0750  2.838297E+02  9.163000E+00
    7.1250  2.891888E+02  9.359333E+00
    7.1750  2.980834E+02  9.564556E+00
    7.2250  2.950861E+02  9.770556E+00
    7.2750  2.998348E+02  9.982778E+00
    7.3250  3.000912E+02  1.019811E+01
    7.3750  2.971052E+02  1.041422E+01
    7.4250  2.944736E+02  1.063133E+01
    7.4750  2.820718E+02  1.084211E+01
    7.5250  2.944755E+02  1.106511E+01
    7.5750  2.800309E+02  1.128000E+01
    7.6250  2.955192E+02  1.150978E+01
    7.6750  2.811029E+02  1.173122E+01
    7.7250  2.799819E+02  1.195467E+01
    7.7750  2.809280E+02  1.218178E+01
    7.8250  2.911897E+02  1.242022E+01
    7.8750  2.737046E+02  1.264722E+01
    7.9250  2.808448E+02  1.288311E+01
    7.9750  2.821677E+02  1.312311E+01

g(r)  :C       OW      

        r      g(r)         n(r)

    2.3750  0.000000E+00  0.000000E+00
    2.4250  0.000000E+00  0.000000E+00
    2.4750  4.350556E-03  4.444444E-04
    2.5250  3.552973E-02  4.222222E-03
    2.5750  7.937960E-02  1.300000E-02
    2.6250  1.082920E-01  2.544444E-02
    2.6750  1.582846E-01  4.433333E-02
    2.7250  2.395609E-01  7.400000E-02
    2.7750  2.829176E-01  1.103333E-01
    2.8250  3.422832E-01  1.558889E-01
    2.8750  3.570812E-01  2.051111E-01
    2.9250  2.102574E-01  2.351111E-01
    2.9750  1.723857E-01  2.605556E-01
    3.0250  1.594533E-01  2.848889E-01
    3.0750  1.613562E-01  3.103333E-01
    3.1250  1.507762E-01  3.348889E-01
    3.1750  1.850596E-01  3.660000E-01
    3.2250  1.966619E-01  4.001111E-01
    3.2750  1.813852E-01  4.325556E-01
    3.3250  1.699447E-01  4.638889E-01
    3.3750  1.415500E-01  4.907778E-01
    3.4250  1.084812E-01  5.120000E-01
    3.4750  1.114511E-01  5.344444E-01
    3.5250  1.109928E-01  5.574444E-01
    3.5750  9.435596E-02  5.775556E-01
    3.6250  1.100238E-01  6.016667E-01
    3.6750  7.991781E-02  6.196667E-01
    3.7250  9.699341E-02  6.421111E-01
    3.7750  7.480483E-02  6.598889E-01
    3.8250  8.105893E-02  6.796667E-01
    3.8750  6.877525E-02  6.968889E-01
    3.9250  8.606327E-02  7.190000E-01
    3.9750  8.180346E-02  7.405556E-01
    4.0250  7.731619E-02  7.614444E-01
    4.0750  5.777657E-02  7.774444E-01
    4.1250  5.951690E-02  7.943333E-01
    4.1750  6.230450E-02  8.124444E-01
    4.2250  5.598642E-02  8.291111E-01
    4.2750  6.088204E-02  8.476667E-01
    4.3250  6.304435E-02  8.673333E-01
    4.3750  8.110451E-02  8.932222E-01
    4.4250  6.635190E-02  9.148889E-01
    4.4750  5.955420E-02  9.347778E-01
    4.5250  5.726919E-02  9.543333E-01
    4.5750  4.997618E-02  9.717778E-01
    4.6250  6.883582E-02  9.963333E-01
    4.6750  7.224885E-02  1.022667E+00
    4.7250  7.401060E-02  1.050222E+00
    4.7750  6.954664E-02  1.076667E+00
    4.8250  6.954368E-02  1.103667E+00
    4.8750  6.672274E-02  1.130111E+00
    4.9250  7.251664E-02  1.159444E+00
    4.9750  7.968046E-02  1.192333E+00
    5.0250  7.045073E-02  1.222000E+00
    5.0750  8.329716E-02  1.257778E+00
    5.1250  1.042559E-01  1.303444E+00
    5.1750  9.603138E-02  1.346333E+00
    5.2250  9.322607E-02  1.388778E+00
    5.2750  9.912931E-02  1.434778E+00
    5.3250  8.740786E-02  1.476111E+00
    5.3750  8.232999E-02  1.515778E+00
    5.4250  9.779826E-02  1.563778E+00
    5.4750  9.424201E-02  1.610889E+00
    5.5250  9.494491E-02  1.659222E+00
    5.5750  9.989487E-02  1.711000E+00
    5.6250  1.084449E-01  1.768222E+00
    5.6750  9.392285E-02  1.818667E+00
    5.7250  9.086648E-02  1.868333E+00
    5.7750  9.129762E-02  1.919111E+00
    5.8250  8.266801E-02  1.965889E+00
    5.8750  9.226978E-02  2.019000E+00
    5.9250  9.109864E-02  2.072333E+00
    5.9750  7.968920E-02  2.119778E+00
    6.0250  8.975160E-02  2.174111E+00
    6.0750  7.293505E-02  2.219000E+00
    6.1250  6.784201E-02  2.261444E+00
    6.1750  6.587415E-02  2.303333E+00
    6.2250  6.929054E-02  2.348111E+00
    6.2750  7.343615E-02  2.396333E+00
    6.3250  7.277933E-02  2.444889E+00
    6.3750  6.836336E-02  2.491222E+00
    6.4250  5.891072E-02  2.531778E+00
    6.4750  6.531457E-02  2.577444E+00
    6.5250  6.603881E-02  2.624333E+00
    6.5750  7.012417E-02  2.674889E+00
    6.6250  7.650796E-02  2.730889E+00
    6.6750  7.267443E-02  2.784889E+00
    6.7250  7.307100E-02  2.840000E+00
    6.7750  6.430328E-02  2.889222E+00
    6.8250  6.393670E-02  2.938889E+00
    6.8750  6.737992E-02  2.992000E+00
    6.9250  6.001948E-02  3.040000E+00
    6.9750  6.696818E-02  3.094333E+00
    7.0250  6.156307E-02  3.145000E+00
    7.0750  5.550490E-02  3.191333E+00
    7.1250  6.076583E-02  3.242778E+00
    7.1750  5.552156E-02  3.290444E+00
    7.2250  5.398994E-02  3.337444E+00
    7.2750  6.344725E-02  3.393444E+00
    7.3250  6.829607E-02  3.454556E+00
    7.3750  6.149332E-02  3.510333E+00
    7.4250  7.504936E-02  3.579333E+00
    7.4750  6.951755E-02  3.644111E+00
    7.5250  5.671297E-02  3.697667E+00
    7.5750  7.338379E-02  3.767889E+00
    7.6250  6.715314E-02  3.833000E+00
    7.6750  6.379266E-02  3.895667E+00
    7.7250  5.213968E-02  3.947556E+00
    7.7750  4.298454E-02  3.990889E+00
    7.8250  4.363391E-02  4.035444E+00
    7.8750  4.200724E-02  4.078889E+00
    7.9250  4.084235E-02  4.121667E+00
    7.9750  4.808391E-02  4.172667E+00

g(r)  :C       HW      

        r      g(r)         n(r)


g(r)  :O       O       

        r      g(r)         n(r)

    3.8250  0.000000E+00  0.000000E+00
    3.8750  0.000000E+00  0.000000E+00
    3.9250  4.993527E-01  1.851852E-03
    3.9750  9.737392E-02  2.222222E-03
    4.0250  2.849092E-01  3.333333E-03
    4.0750  3.706141E-01  4.814815E-03
    4.1250  3.616841E-01  6.296296E-03
    4.1750  2.648047E-01  7.407407E-03
    4.2250  1.723829E-01  8.148148E-03
    4.2750  4.209354E-01  1.000000E-02
    4.3250  1.645037E-01  1.074074E-02
    4.3750  1.607651E-01  1.148148E-02
    4.4250  1.571526E-01  1.222222E-02
    4.4750  7.683021E-02  1.259259E-02
    4.5250  4.508502E-01  1.481481E-02
    4.5750  3.675413E-01  1.666667E-02
    4.6250  2.157825E-01  1.777778E-02
    4.6750  2.111915E-01  1.888889E-02
    4.7250  2.067456E-01  2.000000E-02
    4.7750  2.024385E-01  2.111111E-02
    4.8250  5.287058E-01  2.407407E-02
    4.8750  5.826558E-01  2.740741E-02
    4.9250  5.708854E-01  3.074074E-02
    4.9750  6.216312E-01  3.444444E-02
    5.0250  3.655932E-01  3.666667E-02
    5.0750  5.376375E-01  4.000000E-02
    5.1250  8.786637E-01  4.555556E-02
    5.1750  4.596090E-01  4.851852E-02
    5.2250  2.254274E-01  5.000000E-02
    5.2750  3.317613E-01  5.222222E-02
    5.3250  1.627802E-01  5.333333E-02
    5.3750  1.597658E-01  5.444444E-02
    5.4250  3.136688E-01  5.666667E-02
    5.4750  1.026553E-01  5.740741E-02
    5.5250  5.040285E-02  5.777778E-02
    5.5750  1.485085E-01  5.888889E-02
    5.6250  3.890135E-01  6.185185E-02
    5.6750  1.433208E-01  6.296296E-02
    5.7250  4.694279E-02  6.333333E-02
    5.7750  1.845338E-01  6.481481E-02
    5.8250  9.068973E-02  6.555556E-02
    5.8750  4.457633E-02  6.592593E-02
    5.9250  2.191358E-01  6.777778E-02
    5.9750  3.016771E-01  7.037037E-02
    6.0250  3.814596E-01  7.370370E-02
    6.0750  4.168959E-01  7.740741E-02
    6.1250  5.331524E-01  8.222222E-02
    6.1750  4.035026E-01  8.592593E-02
    6.2250  1.111731E+00  9.629630E-02
    6.2750  1.367606E+00  1.092593E-01
    6.3250  1.461446E+00  1.233333E-01
    6.3750  6.057313E-01  1.292593E-01
    6.4250  8.572392E-01  1.377778E-01
    6.4750  7.339575E-01  1.451852E-01
    6.5250  1.300954E+00  1.585185E-01
    6.5750  1.565964E+00  1.748148E-01
    6.6250  1.367141E+00  1.892593E-01
    6.6750  7.942293E-01  1.977778E-01
    6.7250  4.422618E-01  2.025926E-01
    6.7750  4.357580E-01  2.074074E-01
    6.8250  9.909155E-01  2.185185E-01
    6.8750  5.859328E-01  2.251852E-01
    6.9250  5.454188E-01  2.314815E-01
    6.9750  5.692524E-01  2.381481E-01
    7.0250  6.235311E-01  2.455556E-01
    7.0750  4.917993E-01  2.514815E-01
    7.1250  5.758438E-01  2.585185E-01
    7.1750  5.080728E-01  2.648148E-01
    7.2250  9.137069E-01  2.762963E-01
    7.2750  6.395546E-01  2.844444E-01
    7.3250  4.874775E-01  2.907407E-01
    7.3750  9.052049E-01  3.025926E-01
    7.4250  6.976990E-01  3.118519E-01
    7.4750  5.507172E-01  3.192593E-01
    7.5250  4.619096E-01  3.255556E-01
    7.5750  5.630864E-01  3.333333E-01
    7.6250  6.615785E-01  3.425926E-01
    7.6750  6.268672E-01  3.514815E-01
    7.7250  8.250383E-01  3.633333E-01
    7.7750  4.581343E-01  3.700000E-01
    7.8250  3.517876E-01  3.751852E-01
    7.8750  2.232865E-01  3.785185E-01
    7.9250  3.919608E-01  3.844444E-01
    7.9750  2.661047E-01  3.885185E-01

g(r)  :O       N       

        r      g(r)         n(r)

    2.6750  0.000000E+00  0.000000E+00
    2.7250  0.000000E+00  0.000000E+00
    2.7750  1.634687E-01  3.703704E-04
    2.8250  1.577336E-01  7.407407E-04
    2.8750  3.045901E-01  1.481481E-03
    2.9250  2.206995E-01  2.037037E-03
    2.9750  4.266871E-01  3.148148E-03
    3.0250  2.063493E-01  3.703704E-03
    3.0750  3.993870E-01  4.814815E-03
    3.1250  7.089667E-01  6.851852E-03
    3.1750  4.995006E-01  8.333333E-03
    3.2250  3.025829E-01  9.259259E-03
    3.2750  1.114975E+00  1.277778E-02
    3.3250  1.309420E+00  1.703704E-02
    3.3750  1.547195E+00  2.222222E-02
    3.4250  1.287730E+00  2.666667E-02
    3.4750  1.615798E+00  3.240741E-02
    3.5250  5.571981E-01  3.444444E-02
    3.5750  4.924740E-01  3.629630E-02
    3.6250  6.226771E-01  3.870370E-02
    3.6750  4.194340E-01  4.037037E-02
    3.7250  5.443330E-01  4.259259E-02
    3.7750  8.391813E-01  4.611111E-02
    3.8250  1.204568E+00  5.129630E-02
    3.8750  1.299435E+00  5.703704E-02
    3.9250  1.552533E+00  6.407407E-02
    3.9750  1.712896E+00  7.203704E-02
    4.0250  2.641886E+00  8.462963E-02
    4.0750  3.979890E+00  1.040741E-01
    4.1250  3.920984E+00  1.237037E-01
    4.1750  2.960998E+00  1.388889E-01
    4.2250  1.692486E+00  1.477778E-01
    4.2750  2.583013E+00  1.616667E-01
    4.3250  2.052557E+00  1.729630E-01
    4.3750  2.499167E+00  1.870370E-01
    4.4250  1.671532E+00  1.966667E-01
    4.4750  1.540097E+00  2.057407E-01
    4.5250  1.813648E+00  2.166667E-01
    4.5750  1.503578E+00  2.259259E-01
    4.6250  1.265270E+00  2.338889E-01
    4.6750  1.612735E+00  2.442593E-01
    4.7250  1.325051E+00  2.529630E-01
    4.7750  1.435473E+00  2.625926E-01
    4.8250  1.865490E+00  2.753704E-01
    4.8750  2.489529E+00  2.927778E-01
    4.9250  1.505062E+00  3.035185E-01
    4.9750  1.805556E+00  3.166667E-01
    5.0250  1.346048E+00  3.266667E-01
    5.0750  1.270779E+00  3.362963E-01
    5.1250  1.294032E+00  3.462963E-01
    5.1750  1.269148E+00  3.562963E-01
    5.2250  1.544690E+00  3.687037E-01
    5.2750  1.198865E+00  3.785185E-01
    5.3250  1.287443E+00  3.892593E-01
    5.3750  1.089312E+00  3.985185E-01
    5.4250  1.454283E+00  4.111111E-01
    5.4750  2.204756E+00  4.305556E-01
    5.5250  1.979457E+00  4.483333E-01
    5.5750  1.620092E+00  4.631481E-01
    5.6250  1.770454E+00  4.796296E-01
    5.6750  1.622131E+00  4.950000E-01
    5.7250  1.977998E+00  5.140741E-01
    5.7750  1.962769E+00  5.333333E-01
    5.8250  1.484014E+00  5.481481E-01
    5.8750  1.422390E+00  5.625926E-01
    5.9250  1.398485E+00  5.770370E-01
    5.9750  8.815239E-01  5.862963E-01
    6.0250  1.179057E+00  5.988889E-01
    6.0750  1.313222E+00  6.131481E-01
    6.1250  8.220987E-01  6.222222E-01
    6.1750  7.263047E-01  6.303704E-01
    6.2250  9.745692E-01  6.414815E-01
    6.2750  9.271301E-01  6.522222E-01
    6.3250  8.810634E-01  6.625926E-01
    6.3750  7.743724E-01  6.718519E-01
    6.4250  7.623669E-01  6.811111E-01
    6.4750  8.407150E-01  6.914815E-01
    6.5250  7.243949E-01  7.005556E-01
    6.5750  9.463727E-01  7.125926E-01
    6.6250  1.147251E+00  7.274074E-01
    6.6750  8.899763E-01  7.390741E-01
    6.7250  7.376184E-01  7.488889E-01
    6.7750  8.227599E-01  7.600000E-01
    6.8250  7.431866E-01  7.701852E-01
    6.8750  7.190994E-01  7.801852E-01
    6.9250  6.825027E-01  7.898148E-01
    6.9750  8.926912E-01  8.025926E-01
    7.0250  9.182913E-01  8.159259E-01
    7.0750  1.081400E+00  8.318519E-01
    7.1250  1.177862E+00  8.494444E-01
    7.1750  8.802973E-01  8.627778E-01
    7.2250  6.752321E-01  8.731481E-01
    7.2750  1.058436E+00  8.896296E-01
    7.3250  9.971131E-01  9.053704E-01
    7.3750  8.679166E-01  9.192593E-01
    7.4250  1.267275E+00  9.398148E-01
    7.4750  1.194055E+00  9.594444E-01
    7.5250  1.055970E+00  9.770370E-01
    7.5750  9.872295E-01  9.937037E-01
    7.6250  1.006802E+00  1.010926E+00
    7.6750  6.731699E-01  1.022593E+00
    7.7250  5.906524E-01  1.032963E+00
    7.7750  8.017351E-01  1.047222E+00
    7.8250  4.934163E-01  1.056111E+00
    7.8750  6.394115E-01  1.067778E+00
    7.9250  8.017380E-01  1.082593E+00
    7.9750  7.818199E-01  1.097222E+00

g(r)  :O       H       

        r      g(r)         n(r)

    1.9250  0.000000E+00  0.000000E+00
    1.9750  0.000000E+00  0.000000E+00
    2.0250  1.534866E-01  1.851852E-04
    2.0750  5.847163E-01  9.259259E-04
    2.1250  8.362879E-01  2.037037E-03
    2.1750  7.982815E-01  3.148148E-03
    2.2250  8.899430E-01  4.444444E-03
    2.2750  9.728641E-01  5.925926E-03
    2.3250  9.314720E-01  7.407407E-03
    2.3750  2.901166E+00  1.222222E-02
    2.4250  3.210886E+00  1.777778E-02
    2.4750  3.493463E+00  2.407407E-02
    2.5250  4.936004E+00  3.333333E-02
    2.5750  6.929425E+00  4.685185E-02
    2.6250  1.023031E+01  6.759259E-02
    2.6750  1.249023E+01  9.388889E-02
    2.7250  1.356180E+01  1.235185E-01
    2.7750  1.822677E+01  1.648148E-01
    2.8250  2.176724E+01  2.159259E-01
    2.8750  2.284426E+01  2.714815E-01
    2.9250  3.097150E+01  3.494444E-01
    2.9750  3.363717E+01  4.370370E-01
    3.0250  4.319579E+01  5.533333E-01
    3.0750  4.626233E+01  6.820370E-01
    3.1250  4.982102E+01  8.251852E-01
    3.1750  4.938812E+01  9.716667E-01
    3.2250  5.628041E+01  1.143889E+00
    3.2750  6.255595E+01  1.341296E+00
    3.3250  6.939923E+01  1.567037E+00
    3.3750  7.211033E+01  1.808704E+00
    3.4250  7.543952E+01  2.069074E+00
    3.4750  7.875712E+01  2.348889E+00
    3.5250  8.008456E+01  2.641667E+00
    3.5750  7.973154E+01  2.941481E+00
    3.6250  9.105455E+01  3.293519E+00
    3.6750  9.218226E+01  3.659815E+00
    3.7250  9.312630E+01  4.040000E+00
    3.7750  1.056485E+02  4.482963E+00
    3.8250  1.127992E+02  4.968519E+00
    3.8750  1.149791E+02  5.476481E+00
    3.9250  1.189322E+02  6.015556E+00
    3.9750  1.233683E+02  6.589074E+00
    4.0250  1.245960E+02  7.182963E+00
    4.0750  1.257645E+02  7.797407E+00
    4.1250  1.256564E+02  8.426481E+00
    4.1750  1.285868E+02  9.085926E+00
    4.2250  1.335301E+02  9.787222E+00
    4.2750  1.382773E+02  1.053074E+01
    4.3250  1.351323E+02  1.127444E+01
    4.3750  1.333108E+02  1.202519E+01
    4.4250  1.319224E+02  1.278519E+01
    4.4750  1.331712E+02  1.356981E+01
    4.5250  1.319967E+02  1.436500E+01
    4.5750  1.324051E+02  1.518037E+01
    4.6250  1.392974E+02  1.605704E+01
    4.6750  1.392712E+02  1.695259E+01
    4.7250  1.351552E+02  1.784037E+01
    4.7750  1.420014E+02  1.879296E+01
    4.8250  1.371271E+02  1.973222E+01
    4.8750  1.379040E+02  2.069648E+01
    4.9250  1.397631E+02  2.169389E+01
    4.9750  1.419777E+02  2.272778E+01
    5.0250  1.433292E+02  2.379259E+01
    5.0750  1.477770E+02  2.491241E+01
    5.1250  1.446680E+02  2.603037E+01
    5.1750  1.487253E+02  2.720222E+01
    5.2250  1.457542E+02  2.837296E+01
    5.2750  1.506272E+02  2.960611E+01
    5.3250  1.488329E+02  3.084778E+01
    5.3750  1.475147E+02  3.210167E+01
    5.4250  1.477594E+02  3.338111E+01
    5.4750  1.474877E+02  3.468185E+01
    5.5250  1.553049E+02  3.607667E+01
    5.5750  1.546783E+02  3.749111E+01
    5.6250  1.571526E+02  3.895407E+01
    5.6750  1.559005E+02  4.043130E+01
    5.7250  1.577790E+02  4.195278E+01
    5.7750  1.571159E+02  4.349444E+01
    5.8250  1.565263E+02  4.505704E+01
    5.8750  1.535269E+02  4.661611E+01
    5.9250  1.586025E+02  4.825426E+01
    5.9750  1.618302E+02  4.995407E+01
    6.0250  1.634728E+02  5.170000E+01
    6.0750  1.649373E+02  5.349093E+01
    6.1250  1.672551E+02  5.533704E+01
    6.1750  1.650362E+02  5.718852E+01
    6.2250  1.664727E+02  5.908648E+01
    6.2750  1.678106E+02  6.103056E+01
    6.3250  1.680471E+02  6.300852E+01
    6.3750  1.735214E+02  6.508333E+01
    6.4250  1.746887E+02  6.720500E+01
    6.4750  1.796278E+02  6.942074E+01
    6.5250  1.757471E+02  7.162222E+01
    6.5750  1.758215E+02  7.385852E+01
    6.6250  1.748268E+02  7.611611E+01
    6.6750  1.749863E+02  7.841000E+01
    6.7250  1.807026E+02  8.081444E+01
    6.7750  1.771676E+02  8.320704E+01
    6.8250  1.824591E+02  8.570759E+01
    6.8750  1.838098E+02  8.826370E+01
    6.9250  1.841707E+02  9.086222E+01
    6.9750  1.859644E+02  9.352407E+01
    7.0250  1.886196E+02  9.626278E+01
    7.0750  1.925017E+02  9.909778E+01
    7.1250  1.910989E+02  1.019520E+02
    7.1750  1.918070E+02  1.048572E+02
    7.2250  1.948527E+02  1.078498E+02
    7.2750  1.949901E+02  1.108861E+02
    7.3250  1.950823E+02  1.139657E+02
    7.3750  1.989149E+02  1.171489E+02
    7.4250  1.958340E+02  1.203254E+02
    7.4750  2.006350E+02  1.236237E+02
    7.5250  2.020904E+02  1.269906E+02
    7.5750  2.031499E+02  1.304202E+02
    7.6250  2.017069E+02  1.338706E+02
    7.6750  2.058511E+02  1.374381E+02
    7.7250  2.063381E+02  1.410609E+02
    7.7750  2.119913E+02  1.448313E+02
    7.8250  2.134437E+02  1.486765E+02
    7.8750  2.155832E+02  1.526100E+02
    7.9250  2.150462E+02  1.565837E+02
    7.9750  2.168016E+02  1.606406E+02

g(r)  :O       O2      

        r      g(r)         n(r)

    2.6750  0.000000E+00  0.000000E+00
    2.7250  0.000000E+00  0.000000E+00
    2.7750  1.348617E+00  5.555556E-04
    2.8250  3.036372E+00  1.851852E-03
    2.8750  4.606926E+00  3.888889E-03
    2.9250  4.450774E+00  5.925926E-03
    2.9750  1.642745E+01  1.370370E-02
    3.0250  3.783071E+01  3.222222E-02
    3.0750  5.015635E+01  5.759259E-02
    3.1250  8.117669E+01  1.000000E-01
    3.1750  1.013050E+02  1.546296E-01
    3.2250  1.198228E+02  2.212963E-01
    3.2750  1.429808E+02  3.033333E-01
    3.3250  1.587529E+02  3.972222E-01
    3.3750  1.707993E+02  5.012963E-01
    3.4250  1.965398E+02  6.246296E-01
    3.4750  2.476862E+02  7.846296E-01
    3.5250  3.123095E+02  9.922222E-01
    3.5750  2.968633E+02  1.195185E+00
    3.6250  3.156015E+02  1.417037E+00
    3.6750  3.132240E+02  1.643333E+00
    3.7250  3.133543E+02  1.875926E+00
    3.7750  3.026794E+02  2.106667E+00
    3.8250  3.156399E+02  2.353704E+00
    3.8750  3.213797E+02  2.611852E+00
    3.9250  3.253782E+02  2.880000E+00
    3.9750  3.091378E+02  3.141296E+00
    4.0250  2.965905E+02  3.398333E+00
    4.0750  3.258393E+02  3.687778E+00
    4.1250  3.271433E+02  3.985556E+00
    4.1750  3.346470E+02  4.297593E+00
    4.2250  3.424817E+02  4.624630E+00
    4.2750  3.314866E+02  4.948704E+00
    4.3250  3.231263E+02  5.272037E+00
    4.3750  3.398373E+02  5.620000E+00
    4.4250  3.744553E+02  6.012222E+00
    4.4750  3.661344E+02  6.404444E+00
    4.5250  3.655268E+02  6.804815E+00
    4.5750  3.699854E+02  7.219074E+00
    4.6250  4.044303E+02  7.681852E+00
    4.6750  4.214855E+02  8.174630E+00
    4.7250  4.174193E+02  8.673148E+00
    4.7750  3.958179E+02  9.155926E+00
    4.8250  4.084748E+02  9.664630E+00
    4.8750  4.116463E+02  1.018796E+01
    4.9250  4.207425E+02  1.073389E+01
    4.9750  4.351263E+02  1.131000E+01
    5.0250  4.129376E+02  1.186778E+01
    5.0750  4.059163E+02  1.242704E+01
    5.1250  4.133234E+02  1.300778E+01
    5.1750  4.283843E+02  1.362148E+01
    5.2250  4.170548E+02  1.423056E+01
    5.2750  3.998553E+02  1.482574E+01
    5.3250  4.086189E+02  1.544556E+01
    5.3750  4.115966E+02  1.608167E+01
    5.4250  4.098083E+02  1.672685E+01
    5.4750  4.040897E+02  1.737481E+01
    5.5250  3.929532E+02  1.801648E+01
    5.5750  3.909486E+02  1.866648E+01
    5.6250  4.002220E+02  1.934389E+01
    5.6750  4.013700E+02  2.003537E+01
    5.7250  4.086487E+02  2.075185E+01
    5.7750  4.214291E+02  2.150370E+01
    5.8250  4.261624E+02  2.227722E+01
    5.8750  4.248570E+02  2.306167E+01
    5.9250  4.128847E+02  2.383704E+01
    5.9750  4.194820E+02  2.463815E+01
    6.0250  4.266626E+02  2.546667E+01
    6.0750  4.203249E+02  2.629648E+01
    6.1250  4.277010E+02  2.715481E+01
    6.1750  4.483116E+02  2.806926E+01
    6.2250  4.713341E+02  2.904630E+01
    6.2750  4.603361E+02  3.001593E+01
    6.3250  4.381166E+02  3.095352E+01
    6.3750  4.594661E+02  3.195241E+01
    6.4250  4.748173E+02  3.300093E+01
    6.4750  4.649529E+02  3.404370E+01
    6.5250  4.746043E+02  3.512463E+01
    6.5750  4.847103E+02  3.624556E+01
    6.6250  4.726102E+02  3.735519E+01
    6.6750  4.944595E+02  3.853370E+01
    6.7250  4.924925E+02  3.972519E+01
    6.7750  5.109682E+02  4.097981E+01
    6.8250  5.145824E+02  4.226204E+01
    6.8750  5.167927E+02  4.356870E+01
    6.9250  5.136883E+02  4.488648E+01
    6.9750  5.116867E+02  4.621815E+01
    7.0250  5.391518E+02  4.764148E+01
    7.0750  5.334255E+02  4.906981E+01
    7.1250  5.301930E+02  5.050963E+01
    7.1750  5.375560E+02  5.199000E+01
    7.2250  5.417471E+02  5.350278E+01
    7.2750  5.287009E+02  5.499963E+01
    7.3250  5.322179E+02  5.652722E+01
    7.3750  5.346366E+02  5.808278E+01
    7.4250  5.503170E+02  5.970574E+01
    7.4750  5.376514E+02  6.131278E+01
    7.5250  5.521721E+02  6.298537E+01
    7.5750  5.438812E+02  6.465481E+01
    7.6250  5.603504E+02  6.639759E+01
    7.6750  5.661786E+02  6.818167E+01
    7.7250  5.678648E+02  6.999444E+01
    7.7750  5.694037E+02  7.183574E+01
    7.8250  5.756061E+02  7.372111E+01
    7.8750  5.779772E+02  7.563852E+01
    7.9250  5.869674E+02  7.761056E+01
    7.9750  5.921494E+02  7.962519E+01

g(r)  :O       OH      

        r      g(r)         n(r)

    2.8250  0.000000E+00  0.000000E+00
    2.8750  0.000000E+00  0.000000E+00
    2.9250  8.092316E-01  1.851852E-04
    2.9750  7.822597E-01  3.703704E-04
    3.0250  1.513228E+00  7.407407E-04
    3.0750  7.322095E-01  9.259259E-04
    3.1250  2.835867E+00  1.666667E-03
    3.1750  5.494507E+00  3.148148E-03
    3.2250  2.662729E+00  3.888889E-03
    3.2750  1.936535E+00  4.444444E-03
    3.3250  6.262441E-01  4.629630E-03
    3.3750  1.823480E+00  5.185185E-03
    3.4250  1.770629E+00  5.740741E-03
    3.4750  1.720043E+00  6.296296E-03
    3.5250  1.114396E+00  6.666667E-03
    3.5750  5.417214E-01  6.851852E-03
    3.6250  1.580642E+00  7.407407E-03
    3.6750  1.537924E+00  7.962963E-03
    3.7250  1.995888E+00  8.703704E-03
    3.7750  1.457525E+00  9.259259E-03
    3.8250  3.312563E+00  1.055556E-02
    3.8750  2.766540E+00  1.166667E-02
    3.9250  2.696505E+00  1.277778E-02
    3.9750  3.505461E+00  1.425926E-02
    4.0250  4.701002E+00  1.629630E-02
    4.0750  2.918586E+00  1.759259E-02
    4.1250  1.627578E+00  1.833333E-02
    4.1750  1.986035E+00  1.925926E-02
    4.2250  3.102892E+00  2.074074E-02
    4.2750  2.651893E+00  2.203704E-02
    4.3250  3.331199E+00  2.370370E-02
    4.3750  2.893772E+00  2.518519E-02
    4.4250  2.475153E+00  2.648148E-02
    4.4750  3.803096E+00  2.851852E-02
    4.5250  5.410203E+00  3.148148E-02
    4.5750  6.615743E+00  3.518519E-02
    4.6250  3.560411E+00  3.722222E-02
    4.6750  3.167873E+00  3.907407E-02
    4.7250  3.721420E+00  4.129630E-02
    4.7750  6.073156E+00  4.500000E-02
    4.8250  8.029720E+00  5.000000E-02
    4.8750  6.991870E+00  5.444444E-02
    4.9250  7.136068E+00  5.907407E-02
    4.9750  8.671755E+00  6.481481E-02
    5.0250  5.483899E+00  6.851852E-02
    5.0750  8.602200E+00  7.444444E-02
    5.1250  8.962370E+00  8.074074E-02
    5.1750  7.755902E+00  8.629630E-02
    5.2250  1.090505E+01  9.425926E-02
    5.2750  8.211092E+00  1.003704E-01
    5.3250  1.049932E+01  1.083333E-01
    5.3750  1.006525E+01  1.161111E-01
    5.4250  1.035107E+01  1.242593E-01
    5.4750  1.247262E+01  1.342593E-01
    5.5250  1.247471E+01  1.444444E-01
    5.5750  1.782102E+01  1.592593E-01
    5.6250  1.203511E+01  1.694444E-01
    5.6750  1.676854E+01  1.838889E-01
    5.7250  1.330828E+01  1.955556E-01
    5.7750  1.577764E+01  2.096296E-01
    5.8250  1.754846E+01  2.255556E-01
    5.8750  1.785282E+01  2.420370E-01
    5.9250  1.775000E+01  2.587037E-01
    5.9750  1.900566E+01  2.768519E-01
    6.0250  1.602130E+01  2.924074E-01
    6.0750  1.275701E+01  3.050000E-01
    6.1250  1.162682E+01  3.166667E-01
    6.1750  1.180245E+01  3.287037E-01
    6.2250  1.429368E+01  3.435185E-01
    6.2750  1.336346E+01  3.575926E-01
    6.3250  1.367222E+01  3.722222E-01
    6.3750  1.567330E+01  3.892593E-01
    6.4250  1.844928E+01  4.096296E-01
    6.4750  1.486264E+01  4.262963E-01
    6.5250  1.414788E+01  4.424074E-01
    6.5750  1.377336E+01  4.583333E-01
    6.6250  1.577471E+01  4.768519E-01
    6.6750  1.134367E+01  4.903704E-01
    6.7250  1.331888E+01  5.064815E-01
    6.7750  1.448058E+01  5.242593E-01
    6.8250  9.215514E+00  5.357407E-01
    6.8750  1.362294E+01  5.529630E-01
    6.9250  1.429318E+01  5.712963E-01
    6.9750  1.636601E+01  5.925926E-01
    7.0250  1.908005E+01  6.177778E-01
    7.0750  1.798141E+01  6.418519E-01
    7.1250  1.595694E+01  6.635185E-01
    7.1750  2.003899E+01  6.911111E-01
    7.2250  1.962996E+01  7.185185E-01
    7.2750  1.936106E+01  7.459259E-01
    7.3250  1.742015E+01  7.709259E-01
    7.3750  1.985793E+01  7.998148E-01
    7.4250  1.921463E+01  8.281481E-01
    7.4750  1.846279E+01  8.557407E-01
    7.5250  1.577285E+01  8.796296E-01
    7.5750  1.785788E+01  9.070370E-01
    7.6250  1.905346E+01  9.366667E-01
    7.6750  2.056908E+01  9.690741E-01
    7.7250  2.053572E+01  1.001852E+00
    7.7750  1.889804E+01  1.032407E+00
    7.8250  2.521563E+01  1.073704E+00
    7.8750  2.232865E+01  1.110741E+00
    7.9250  2.017373E+01  1.144630E+00
    7.9750  1.937726E+01  1.177593E+00

g(r)  :O       HO      

        r      g(r)         n(r)

    1.8750  0.000000E+00  0.000000E+00
    1.9250  0.000000E+00  0.000000E+00
    1.9750  1.774916E+00  1.851852E-04
    2.0250  6.415738E+01  7.222222E-03
    2.0750  1.543651E+02  2.500000E-02
    2.1250  3.449688E+02  6.666667E-02
    2.1750  5.429645E+02  1.353704E-01
    2.2250  6.502941E+02  2.214815E-01
    2.2750  7.691707E+02  3.279630E-01
    2.3250  9.990037E+02  4.724074E-01
    2.3750  1.243373E+03  6.600000E-01
    2.4250  1.551714E+03  9.040741E-01
    2.4750  1.352895E+03  1.125741E+00
    2.5250  1.380205E+03  1.361111E+00
    2.5750  1.332348E+03  1.597407E+00
    2.6250  1.202701E+03  1.819074E+00
    2.6750  1.048828E+03  2.019815E+00
    2.7250  1.038664E+03  2.226111E+00
    2.7750  1.039334E+03  2.440185E+00
    2.8250  8.779452E+02  2.627593E+00
    2.8750  8.057932E+02  2.805741E+00
    2.9250  8.561670E+02  3.001667E+00
    2.9750  8.495341E+02  3.202778E+00
    3.0250  8.761593E+02  3.417222E+00
    3.0750  8.705971E+02  3.637407E+00
    3.1250  7.011681E+02  3.820556E+00
    3.1750  7.740386E+02  4.029259E+00
    3.2250  7.335819E+02  4.233333E+00
    3.2750  6.397021E+02  4.416852E+00
    3.3250  6.450314E+02  4.607593E+00
    3.3750  5.713569E+02  4.781667E+00
    3.4250  5.252866E+02  4.946481E+00
    3.4750  5.360801E+02  5.119630E+00
    3.5250  5.627701E+02  5.306667E+00
    3.5750  7.443252E+02  5.561111E+00
    3.6250  1.093804E+03  5.945556E+00
    3.6750  1.404638E+03  6.452963E+00
    3.7250  1.242939E+03  6.914259E+00
    3.7750  1.149016E+03  7.352222E+00
    3.8250  9.563842E+02  7.726481E+00
    3.8750  8.548609E+02  8.069815E+00
    3.9250  6.853616E+02  8.352222E+00
    3.9750  6.384321E+02  8.622037E+00
    4.0250  6.260881E+02  8.893333E+00
    4.0750  6.091506E+02  9.163889E+00
    4.1250  6.518451E+02  9.460556E+00
    4.1750  6.772381E+02  9.776296E+00
    4.2250  8.288600E+02  1.017204E+01
    4.2750  1.205096E+03  1.076111E+01
    4.3250  9.919571E+02  1.125741E+01
    4.3750  7.509338E+02  1.164185E+01
    4.4250  8.044247E+02  1.206315E+01
    4.4750  8.387554E+02  1.251241E+01
    4.5250  8.822012E+02  1.299556E+01
    4.5750  9.156188E+02  1.350815E+01
    4.6250  9.742579E+02  1.406556E+01
    4.6750  1.087531E+03  1.470130E+01
    4.7250  1.092857E+03  1.535389E+01
    4.7750  1.076467E+03  1.601037E+01
    4.8250  9.921165E+02  1.662815E+01
    4.8750  9.701220E+02  1.724481E+01
    4.9250  9.408192E+02  1.785519E+01
    4.9750  9.449416E+02  1.848074E+01
    5.0250  8.549398E+02  1.905815E+01
    5.0750  8.776932E+02  1.966278E+01
    5.1250  8.748855E+02  2.027741E+01
    5.1750  8.479786E+02  2.088481E+01
    5.2250  8.493259E+02  2.150500E+01
    5.2750  8.320573E+02  2.212426E+01
    5.3250  8.020992E+02  2.273259E+01
    5.3750  8.076161E+02  2.335667E+01
    5.4250  8.353784E+02  2.401426E+01
    5.4750  8.363584E+02  2.468481E+01
    5.5250  8.147117E+02  2.535000E+01
    5.5750  7.651899E+02  2.598611E+01
    5.6250  8.227636E+02  2.668241E+01
    5.6750  8.573453E+02  2.742093E+01
    5.7250  8.434915E+02  2.816037E+01
    5.7750  8.438962E+02  2.891315E+01
    5.8250  8.904824E+02  2.972130E+01
    5.8750  8.962516E+02  3.054870E+01
    5.9250  8.028917E+02  3.130259E+01
    5.9750  7.920316E+02  3.205889E+01
    6.0250  7.852346E+02  3.282130E+01
    6.0750  7.755514E+02  3.358685E+01
    6.1250  7.461468E+02  3.433556E+01
    6.1750  7.357466E+02  3.508593E+01
    6.2250  7.513116E+02  3.586463E+01
    6.2750  7.717399E+02  3.667741E+01
    6.3250  7.871043E+02  3.751963E+01
    6.3750  7.855388E+02  3.837352E+01
    6.4250  8.421257E+02  3.930333E+01
    6.4750  8.222343E+02  4.022537E+01
    6.5250  8.043149E+02  4.114130E+01
    6.5750  8.246401E+02  4.209481E+01
    6.6250  8.669779E+02  4.311259E+01
    6.6750  8.437823E+02  4.411815E+01
    6.7250  8.289857E+02  4.512093E+01
    6.7750  8.317280E+02  4.614204E+01
    6.8250  8.054657E+02  4.714556E+01
    6.8750  8.257258E+02  4.818944E+01
    6.9250  8.035944E+02  4.922019E+01
    6.9750  8.116116E+02  5.027630E+01
    7.0250  7.733033E+02  5.129704E+01
    7.0750  7.772120E+02  5.233759E+01
    7.1250  7.322460E+02  5.333185E+01
    7.1750  7.458808E+02  5.435889E+01
    7.2250  7.200747E+02  5.536426E+01
    7.2750  7.010536E+02  5.635667E+01
    7.3250  7.199040E+02  5.738981E+01
    7.3750  6.886629E+02  5.839167E+01
    7.4250  6.757773E+02  5.938815E+01
    7.4750  7.027013E+02  6.043833E+01
    7.5250  6.822676E+02  6.147167E+01
    7.5750  6.773930E+02  6.251130E+01
    7.6250  6.667521E+02  6.354815E+01
    7.6750  6.623244E+02  6.459167E+01
    7.7250  6.767506E+02  6.567185E+01
    7.7750  6.569646E+02  6.673407E+01
    7.8250  6.563979E+02  6.780907E+01
    7.8750  6.533364E+02  6.889278E+01
    7.9250  6.437956E+02  6.997426E+01
    7.9750  6.630724E+02  7.110222E+01

g(r)  :O       H3      

        r      g(r)         n(r)

    2.5750  0.000000E+00  0.000000E+00
    2.6250  0.000000E+00  0.000000E+00
    2.6750  2.418883E-01  1.851852E-04
    2.7250  2.330934E+00  2.037037E-03
    2.7750  1.798156E+00  3.518519E-03
    2.8250  2.819488E+00  5.925926E-03
    2.8750  6.072765E+00  1.129630E-02
    2.9250  5.057697E+00  1.592593E-02
    2.9750  2.933474E+00  1.870370E-02
    3.0250  3.593918E+00  2.222222E-02
    3.0750  2.745785E+00  2.500000E-02
    3.1250  4.076559E+00  2.925926E-02
    3.1750  4.120880E+00  3.370370E-02
    3.2250  2.829150E+00  3.685185E-02
    3.2750  3.550314E+00  4.092593E-02
    3.3250  1.409049E+00  4.259259E-02
    3.3750  3.495003E+00  4.685185E-02
    3.4250  3.541258E+00  5.129630E-02
    3.4750  2.723401E+00  5.481481E-02
    3.5250  2.646691E+00  5.833333E-02
    3.5750  2.031455E+00  6.111111E-02
    3.6250  3.029564E+00  6.537037E-02
    3.6750  1.922406E+00  6.814815E-02
    3.7250  2.494859E+00  7.185185E-02
    3.7750  3.522353E+00  7.722222E-02
    3.8250  2.721034E+00  8.148148E-02
    3.8750  3.227630E+00  8.666667E-02
    3.9250  5.505364E+00  9.574074E-02
    3.9750  6.682285E+00  1.070370E-01
    4.0250  6.517299E+00  1.183333E-01
    4.0750  4.899055E+00  1.270370E-01
    4.1250  6.001695E+00  1.379630E-01
    4.1750  7.249029E+00  1.514815E-01
    4.2250  8.823849E+00  1.683333E-01
    4.2750  1.288062E+01  1.935185E-01
    4.3250  8.420531E+00  2.103704E-01
    4.3750  6.601417E+00  2.238889E-01
    4.4250  9.370221E+00  2.435185E-01
    4.4750  6.655417E+00  2.577778E-01
    4.5250  1.056680E+01  2.809259E-01
    4.5750  1.025440E+01  3.038889E-01
    4.6250  1.246144E+01  3.324074E-01
    4.6750  1.354266E+01  3.640741E-01
    4.7250  1.007885E+01  3.881481E-01
    4.7750  9.337477E+00  4.109259E-01
    4.8250  8.401466E+00  4.318519E-01
    4.8750  9.905149E+00  4.570370E-01
    4.9250  8.135117E+00  4.781481E-01
    4.9750  9.021423E+00  5.020370E-01
    5.0250  6.237935E+00  5.188889E-01
    5.0750  8.064562E+00  5.411111E-01
    5.1250  6.721778E+00  5.600000E-01
    5.1750  9.242450E+00  5.864815E-01
    5.2250  1.065145E+01  6.175926E-01
    5.2750  8.646528E+00  6.433333E-01
    5.3250  1.025515E+01  6.744444E-01
    5.3750  1.246173E+01  7.129630E-01
    5.4250  1.170377E+01  7.498148E-01
    5.4750  1.368523E+01  7.937037E-01
    5.5250  1.151075E+01  8.312963E-01
    5.5750  1.319869E+01  8.751852E-01
    5.6250  8.971625E+00  9.055556E-01
    5.6750  1.150150E+01  9.451852E-01
    5.7250  1.283298E+01  9.901852E-01
    5.7750  1.302693E+01  1.036667E+00
    5.8250  1.372249E+01  1.086481E+00
    5.8750  1.033056E+01  1.124630E+00
    5.9250  9.565278E+00  1.160556E+00
    5.9750  1.095734E+01  1.202407E+00
    6.0250  1.101465E+01  1.245185E+00
    6.0750  9.192554E+00  1.281481E+00
    6.1250  8.581703E+00  1.315926E+00
    6.1750  6.718318E+00  1.343333E+00
    6.2250  6.342821E+00  1.369630E+00
    6.2750  6.022350E+00  1.395000E+00
    6.3250  7.138974E+00  1.425556E+00
    6.3750  6.814477E+00  1.455185E+00
    6.4250  8.176385E+00  1.491296E+00
    6.4750  7.059754E+00  1.522963E+00
    6.5250  6.301496E+00  1.551667E+00
    6.5750  5.445283E+00  1.576852E+00
    6.6250  6.033826E+00  1.605185E+00
    6.6750  5.866074E+00  1.633148E+00
    6.7250  5.740898E+00  1.660926E+00
    6.7750  6.146702E+00  1.691111E+00
    6.8250  6.465724E+00  1.723333E+00
    6.8750  5.456499E+00  1.750926E+00
    6.9250  7.146591E+00  1.787593E+00
    6.9750  5.585789E+00  1.816667E+00
    7.0250  6.313253E+00  1.850000E+00
    7.0750  5.429003E+00  1.879074E+00
    7.1250  7.398835E+00  1.919259E+00
    7.1750  7.497810E+00  1.960556E+00
    7.2250  7.328076E+00  2.001481E+00
    7.2750  7.293102E+00  2.042778E+00
    7.3250  6.839023E+00  2.082037E+00
    7.3750  6.905723E+00  2.122222E+00
    7.4250  5.839740E+00  2.156667E+00
    7.4750  7.713482E+00  2.202778E+00
    7.5250  7.275076E+00  2.246852E+00
    7.5750  7.541336E+00  2.293148E+00
    7.6250  6.073291E+00  2.330926E+00
    7.6750  6.405800E+00  2.371296E+00
    7.7250  7.193303E+00  2.417222E+00
    7.7750  7.101082E+00  2.463148E+00
    7.8250  6.360445E+00  2.504815E+00
    7.8750  6.754418E+00  2.549630E+00
    7.9250  7.137974E+00  2.597593E+00
    7.9750  7.511409E+00  2.648704E+00

g(r)  :O       NB      

        r      g(r)         n(r)

    5.8750  0.000000E+00  0.000000E+00
    5.9250  0.000000E+00  0.000000E+00
    5.9750  2.715094E+00  1.296296E-03
    6.0250  3.814596E+00  3.148148E-03
    6.0750  2.626444E+00  4.444444E-03
    6.1250  5.536583E+00  7.222222E-03
    6.1750  8.352504E+00  1.148148E-02
    6.2250  1.000558E+01  1.666667E-02
    6.2750  3.165030E+00  1.833333E-02
    6.3250  2.422924E+00  1.962963E-02
    6.3750  2.044343E+00  2.074074E-02
    6.4250  3.354414E-01  2.092593E-02
    6.4750  6.605618E-01  2.129630E-02
    6.5250  6.504771E-01  2.166667E-02
    6.5750  9.609323E-01  2.222222E-02
    6.6250  6.309883E-01  2.259259E-02
    6.6750  0.000000E+00  2.259259E-02
    6.7250  0.000000E+00  2.259259E-02
    6.7750  0.000000E+00  2.259259E-02
    6.8250  2.972747E-01  2.277778E-02
    6.8750  0.000000E+00  2.277778E-02
    6.9250  0.000000E+00  2.277778E-02
    6.9750  2.846262E-01  2.296296E-02
    7.0250  0.000000E+00  2.296296E-02
    7.0750  0.000000E+00  2.296296E-02
    7.1250  2.727681E-01  2.314815E-02
    7.1750  8.069392E-01  2.370370E-02
    7.2250  1.326349E+00  2.462963E-02
    7.2750  7.849079E-01  2.518519E-02
    7.3250  7.742290E-01  2.574074E-02
    7.3750  5.091778E-01  2.611111E-02
    7.4250  1.004687E+00  2.685185E-02
    7.4750  7.434682E-01  2.740741E-02
    7.5250  2.445404E-01  2.759259E-02
    7.5750  2.895873E+00  2.981481E-02
    7.6250  9.526731E-01  3.055556E-02
    7.6750  6.111956E+00  3.537037E-02
    7.7250  4.176756E+00  3.870370E-02
    7.7750  4.123209E+00  4.203704E-02
    7.8250  6.106027E+00  4.703704E-02
    7.8750  3.349298E+00  4.981481E-02
    7.9250  1.102390E+00  5.074074E-02
    7.9750  6.531660E-01  5.129630E-02

g(r)  :O       N3      

        r      g(r)         n(r)

    1.7750  0.000000E+00  0.000000E+00
    1.8250  0.000000E+00  0.000000E+00
    1.8750  7.877109E+00  3.703704E-04
    1.9250  7.473246E+00  7.407407E-04
    1.9750  1.419933E+01  1.481481E-03
    2.0250  2.363693E+01  2.777778E-03
    2.0750  2.894346E+01  4.444444E-03
    2.1250  2.146472E+02  1.740741E-02
    2.1750  1.375705E+02  2.611111E-02
    2.2250  1.202694E+02  3.407407E-02
    2.2750  1.979778E+02  4.777778E-02
    2.3250  2.254162E+02  6.407407E-02
    2.3750  2.307543E+02  8.148148E-02
    2.4250  1.977906E+02  9.703704E-02
    2.4750  1.175448E+02  1.066667E-01
    2.5250  8.904551E+01  1.142593E-01
    2.5750  4.594304E+01  1.183333E-01
    2.6250  4.621907E+01  1.225926E-01
    2.6750  3.096171E+01  1.255556E-01
    2.7250  2.610646E+01  1.281481E-01
    2.7750  3.596312E+01  1.318519E-01
    2.8250  1.908577E+01  1.338889E-01
    2.8750  2.010295E+01  1.361111E-01
    2.9250  1.456617E+01  1.377778E-01
    2.9750  1.720971E+01  1.398148E-01
    3.0250  9.079371E+00  1.409259E-01
    3.0750  1.025093E+01  1.422222E-01
    3.1250  7.089667E+00  1.431481E-01
    3.1750  4.120880E+00  1.437037E-01
    3.2250  6.656823E+00  1.446296E-01
    3.2750  1.936535E+01  1.474074E-01
    3.3250  6.011944E+01  1.562963E-01
    3.3750  1.252123E+02  1.753704E-01
    3.4250  3.694712E+02  2.333333E-01
    3.4750  2.304858E+02  2.705556E-01
    3.5250  9.472368E+01  2.862963E-01
    3.5750  4.550460E+01  2.940741E-01
    3.6250  1.348814E+02  3.177778E-01
    3.6750  1.117558E+02  3.379630E-01
    3.7250  6.586429E+01  3.501852E-01
    3.7750  6.315944E+01  3.622222E-01
    3.8250  5.110811E+01  3.722222E-01
    3.8750  7.561876E+01  3.874074E-01
    3.9250  5.123359E+01  3.979630E-01
    3.9750  6.309830E+01  4.112963E-01
    4.0250  4.786475E+01  4.216667E-01
    4.0750  8.338817E+00  4.235185E-01
    4.1250  8.300650E+01  4.424074E-01
    4.1750  6.355313E+00  4.438889E-01
    4.2250  1.551446E+00  4.442593E-01
    4.2750  7.576837E-01  4.444444E-01
    4.3250  0.000000E+00  4.444444E-01
    4.3750  0.000000E+00  4.444444E-01
    4.4250  0.000000E+00  4.444444E-01
    4.4750  0.000000E+00  4.444444E-01
    4.5250  0.000000E+00  4.444444E-01
    4.5750  0.000000E+00  4.444444E-01
    4.6250  0.000000E+00  4.444444E-01
    4.6750  0.000000E+00  4.444444E-01
    4.7250  0.000000E+00  4.444444E-01
    4.7750  0.000000E+00  4.444444E-01
    4.8250  0.000000E+00  4.444444E-01
    4.8750  0.000000E+00  4.444444E-01
    4.9250  0.000000E+00  4.444444E-01
    4.9750  0.000000E+00  4.444444E-01
    5.0250  0.000000E+00  4.444444E-01
    5.0750  0.000000E+00  4.444444E-01
    5.1250  0.000000E+00  4.444444E-01
    5.1750  0.000000E+00  4.444444E-01
    5.2250  5.072117E-01  4.446296E-01
    5.2750  4.976419E-01  4.448148E-01
    5.3250  4.883405E-01  4.450000E-01
    5.3750  0.000000E+00  4.450000E-01
    5.4250  4.705032E-01  4.451852E-01
    5.4750  4.619488E-01  4.453704E-01
    5.5250  0.000000E+00  4.453704E-01
    5.5750  4.455254E-01  4.455556E-01
    5.6250  4.376402E-01  4.457407E-01
    5.6750  8.599250E-01  4.461111E-01
    5.7250  4.224851E-01  4.462963E-01
    5.7750  1.245603E+00  4.468519E-01
    5.8250  4.081038E-01  4.470370E-01
    5.8750  8.023739E-01  4.474074E-01
    5.9250  1.183333E+00  4.479630E-01
    5.9750  3.878705E-01  4.481481E-01
    6.0250  3.814596E+00  4.500000E-01
    6.0750  1.500825E+00  4.507407E-01
    6.1250  2.952844E+00  4.522222E-01
    6.1750  1.815762E+00  4.531481E-01
    6.2250  1.786710E+00  4.540741E-01
    6.2750  3.516701E+00  4.559259E-01
    6.3250  1.730660E+00  4.568519E-01
    6.3750  4.429410E+00  4.592593E-01
    6.4250  1.341766E+00  4.600000E-01
    6.4750  3.963371E+00  4.622222E-01
    6.5250  6.179532E+00  4.657407E-01
    6.5750  2.242175E+00  4.670370E-01
    6.6250  3.154942E+00  4.688889E-01
    6.6750  3.729424E+00  4.711111E-01
    6.7250  2.143269E+00  4.724074E-01
    6.7750  2.413429E+00  4.738889E-01
    6.8250  2.378197E+00  4.753704E-01
    6.8750  2.343731E+00  4.768519E-01
    6.9250  1.732507E+00  4.779630E-01
    6.9750  2.277010E+00  4.794444E-01
    7.0250  2.525301E+00  4.811111E-01
    7.0750  2.213097E+00  4.825926E-01
    7.1250  2.727681E+00  4.844444E-01
    7.1750  2.958777E+00  4.864815E-01
    7.2250  2.652697E+00  4.883333E-01
    7.2750  1.569816E+00  4.894444E-01
    7.3250  1.806534E+00  4.907407E-01
    7.3750  3.564244E+00  4.933333E-01
    7.4250  3.767574E+00  4.961111E-01
    7.4750  4.212986E+00  4.992593E-01
    7.5250  3.423565E+00  5.018519E-01
    7.5750  5.309101E+00  5.059259E-01
    7.6250  4.287029E+00  5.092593E-01
    7.6750  3.526128E+00  5.120370E-01
    7.7250  5.336967E+00  5.162963E-01
    7.7750  4.810411E+00  5.201852E-01
    7.8250  3.844536E+00  5.233333E-01
    7.8750  2.902725E+00  5.257407E-01
    7.9250  3.307169E+00  5.285185E-01
    7.9750  4.136718E+00  5.320370E-01

g(r)  :O       OW      

        r      g(r)         n(r)

    2.4250  0.000000E+00  0.000000E+00
    2.4750  0.000000E+00  0.000000E+00
    2.5250  3.483307E-03  3.703704E-04
    2.5750  8.373376E-03  1.296296E-03
    2.6250  5.640206E-02  7.777778E-03
    2.6750  2.250124E-01  3.462963E-02
    2.7250  4.411391E-01  8.925926E-02
    2.7750  6.142859E-01  1.681481E-01
    2.8250  6.080396E-01  2.490741E-01
    2.8750  5.413986E-01  3.237037E-01
    2.9250  5.360267E-01  4.001852E-01
    2.9750  4.792674E-01  4.709259E-01
    3.0250  4.587012E-01  5.409259E-01
    3.0750  4.004546E-01  6.040741E-01
    3.1250  3.479452E-01  6.607407E-01
    3.1750  3.117372E-01  7.131481E-01
    3.2250  3.288374E-01  7.701852E-01
    3.2750  3.571797E-01  8.340741E-01
    3.3250  3.103600E-01  8.912963E-01
    3.3750  2.836849E-01  9.451852E-01
    3.4250  3.010211E-01  1.004074E+00
    3.4750  2.832255E-01  1.061111E+00
    3.5250  2.788225E-01  1.118889E+00
    3.5750  2.910612E-01  1.180926E+00
    3.6250  2.966080E-01  1.245926E+00
    3.6750  2.606373E-01  1.304630E+00
    3.7250  3.289133E-01  1.380741E+00
    3.7750  2.727260E-01  1.445556E+00
    3.8250  3.111813E-01  1.521481E+00
    3.8750  3.401787E-01  1.606667E+00
    3.9250  3.661653E-01  1.700741E+00
    3.9750  3.802034E-01  1.800926E+00
    4.0250  3.550513E-01  1.896852E+00
    4.0750  3.203122E-01  1.985556E+00
    4.1250  3.413085E-01  2.082407E+00
    4.1750  3.548426E-01  2.185556E+00
    4.2250  4.037243E-01  2.305741E+00
    4.2750  3.791457E-01  2.421296E+00
    4.3250  4.102038E-01  2.549259E+00
    4.3750  4.182858E-01  2.682778E+00
    4.4250  4.803424E-01  2.839630E+00
    4.4750  5.129202E-01  3.010926E+00
    4.5250  5.146634E-01  3.186667E+00
    4.5750  5.119641E-01  3.365370E+00
    4.6250  5.077031E-01  3.546481E+00
    4.6750  5.050306E-01  3.730556E+00
    4.7250  5.690062E-01  3.942407E+00
    4.7750  6.068286E-01  4.173148E+00
    4.8250  5.947941E-01  4.404074E+00
    4.8750  5.513503E-01  4.622593E+00
    4.9250  5.823306E-01  4.858148E+00
    4.9750  6.272144E-01  5.117037E+00
    5.0250  6.103971E-01  5.374074E+00
    5.0750  5.514341E-01  5.610926E+00
    5.1250  5.770855E-01  5.863704E+00
    5.1750  5.722077E-01  6.119259E+00
    5.2250  5.625291E-01  6.375370E+00
    5.2750  5.782543E-01  6.643704E+00
    5.3250  5.772365E-01  6.916667E+00
    5.3750  5.734657E-01  7.192963E+00
    5.4250  5.791679E-01  7.477222E+00
    5.4750  5.849376E-01  7.769630E+00
    5.5250  5.580287E-01  8.053704E+00
    5.5750  5.709299E-01  8.349630E+00
    5.6250  5.801277E-01  8.655741E+00
    5.6750  5.892590E-01  8.972222E+00
    5.7250  5.881589E-01  9.293704E+00
    5.7750  6.229681E-01  9.640185E+00
    5.8250  6.224646E-01  9.992407E+00
    5.8750  6.038716E-01  1.034000E+01
    5.9250  6.395884E-01  1.071444E+01
    5.9750  6.401263E-01  1.109556E+01
    6.0250  6.298519E-01  1.147685E+01
    6.0750  6.499163E-01  1.187685E+01
    6.1250  6.434927E-01  1.227944E+01
    6.1750  7.056280E-01  1.272815E+01
    6.2250  6.590911E-01  1.315407E+01
    6.2750  6.647043E-01  1.359056E+01
    6.3250  6.894884E-01  1.405056E+01
    6.3750  6.929236E-01  1.452019E+01
    6.4250  7.163436E-01  1.501333E+01
    6.4750  7.238634E-01  1.551944E+01
    6.5250  7.542821E-01  1.605500E+01
    6.5750  7.323224E-01  1.658296E+01
    6.6250  7.165032E-01  1.710741E+01
    6.6750  7.227567E-01  1.764444E+01
    6.7250  7.272725E-01  1.819296E+01
    6.7750  7.214160E-01  1.874519E+01
    6.8250  7.607084E-01  1.933611E+01
    6.8750  7.318287E-01  1.991296E+01
    6.9250  8.016491E-01  2.055407E+01
    6.9750  8.041203E-01  2.120648E+01
    7.0250  7.981148E-01  2.186333E+01
    7.0750  8.099456E-01  2.253944E+01
    7.1250  8.246478E-01  2.323759E+01
    7.1750  8.088805E-01  2.393204E+01
    7.2250  7.994256E-01  2.462796E+01
    7.2750  8.373610E-01  2.536704E+01
    7.3250  8.611513E-01  2.613759E+01
    7.3750  8.564558E-01  2.691444E+01
    7.4250  8.761801E-01  2.772000E+01
    7.4750  8.893398E-01  2.854870E+01
    7.5250  8.797177E-01  2.937944E+01
    7.5750  8.869144E-01  3.022815E+01
    7.6250  9.033969E-01  3.110407E+01
    7.6750  9.067456E-01  3.199481E+01
    7.7250  8.825785E-01  3.287315E+01
    7.7750  9.081861E-01  3.378870E+01
    7.8250  9.205558E-01  3.472870E+01
    7.8750  9.074709E-01  3.566722E+01
    7.9250  8.948187E-01  3.660444E+01
    7.9750  9.077279E-01  3.756722E+01

g(r)  :O       HW      

        r      g(r)         n(r)

    3.5250  0.000000E+00  0.000000E+00
    3.5750  0.000000E+00  0.000000E+00
    3.6250  4.225186E-04  1.851852E-04
    3.6750  0.000000E+00  1.851852E-04
    3.7250  4.001378E-04  3.703704E-04
    3.7750  0.000000E+00  3.703704E-04
    3.8250  0.000000E+00  3.703704E-04
    3.8750  3.697594E-04  5.555556E-04
    3.9250  0.000000E+00  5.555556E-04
    3.9750  0.000000E+00  5.555556E-04
    4.0250  3.427136E-04  7.407407E-04
    4.0750  0.000000E+00  7.407407E-04
    4.1250  0.000000E+00  7.407407E-04
    4.1750  3.185301E-04  9.259259E-04
    4.2250  0.000000E+00  9.259259E-04
    4.2750  0.000000E+00  9.259259E-04
    4.3250  0.000000E+00  9.259259E-04
    4.3750  2.900734E-04  1.111111E-03
    4.4250  0.000000E+00  1.111111E-03
    4.4750  0.000000E+00  1.111111E-03
    4.5250  0.000000E+00  1.111111E-03
    4.5750  2.652664E-04  1.296296E-03
    4.6250  0.000000E+00  1.296296E-03
    4.6750  0.000000E+00  1.296296E-03
    4.7250  0.000000E+00  1.296296E-03
    4.7750  2.435107E-04  1.481481E-03
    4.8250  0.000000E+00  1.481481E-03
    4.8750  0.000000E+00  1.481481E-03
    4.9250  0.000000E+00  1.481481E-03
    4.9750  2.243256E-04  1.666667E-03
    5.0250  0.000000E+00  1.666667E-03
    5.0750  0.000000E+00  1.666667E-03
    5.1250  0.000000E+00  1.666667E-03
    5.1750  4.146433E-04  2.037037E-03
    5.2250  0.000000E+00  2.037037E-03
    5.2750  1.995357E-04  2.222222E-03
    5.3250  0.000000E+00  2.222222E-03
    5.3750  3.843604E-04  2.592593E-03
    5.4250  0.000000E+00  2.592593E-03
    5.4750  1.852241E-04  2.777778E-03
    5.5250  0.000000E+00  2.777778E-03
    5.5750  3.572778E-04  3.148148E-03
    5.6250  0.000000E+00  3.148148E-03
    5.6750  0.000000E+00  3.148148E-03
    5.7250  1.694006E-04  3.333333E-03
    5.7750  1.664800E-04  3.518519E-03
    5.8250  0.000000E+00  3.518519E-03
    5.8750  1.608608E-04  3.703704E-03
    5.9250  0.000000E+00  3.703704E-03
    5.9750  1.555215E-04  3.888889E-03
    6.0250  1.529509E-04  4.074074E-03
    6.0750  0.000000E+00  4.074074E-03
    6.1250  0.000000E+00  4.074074E-03
    6.1750  2.912208E-04  4.444444E-03
    6.2250  0.000000E+00  4.444444E-03
    6.2750  0.000000E+00  4.444444E-03
    6.3250  2.775718E-04  4.814815E-03
    6.3750  0.000000E+00  4.814815E-03
    6.4250  0.000000E+00  4.814815E-03
    6.4750  2.648604E-04  5.185185E-03
    6.5250  2.608168E-04  5.555556E-03
    6.5750  6.421627E-04  6.481481E-03
    6.6250  3.795038E-04  7.037037E-03
    6.6750  8.722925E-04  8.333333E-03
    6.7250  2.455343E-04  8.703704E-03
    6.7750  4.838471E-04  9.444444E-03
    6.8250  4.767837E-04  1.018519E-02
    6.8750  2.349370E-04  1.055556E-02
    6.9250  1.157783E-04  1.074074E-02
    6.9750  2.282487E-04  1.111111E-02
    7.0250  1.125056E-04  1.129630E-02
    7.0750  2.218421E-04  1.166667E-02
    7.1250  2.187395E-04  1.203704E-02
    7.1750  3.235522E-04  1.259259E-02
    7.2250  0.000000E+00  1.259259E-02
    7.2750  2.098123E-04  1.296296E-02
    7.3250  0.000000E+00  1.296296E-02
    7.3750  2.041611E-04  1.333333E-02
    7.4250  6.042621E-04  1.444444E-02
    7.4750  2.981027E-04  1.500000E-02
    7.5250  9.805146E-05  1.518519E-02
    7.5750  9.676133E-05  1.537037E-02
    7.6250  9.549650E-05  1.555556E-02
    7.6750  1.885126E-04  1.592593E-02
    7.7250  9.304011E-05  1.611111E-02
    7.7750  1.836946E-04  1.648148E-02
    7.8250  1.813546E-04  1.685185E-02
    7.8750  0.000000E+00  1.685185E-02
    7.9250  1.768067E-04  1.722222E-02
    7.9750  8.729832E-05  1.740741E-02

g(r)  :N       N       

        r      g(r)         n(r)

    3.2250  0.000000E+00  0.000000E+00
    3.2750  0.000000E+00  0.000000E+00
    3.3250  3.726411E-01  1.212121E-03
    3.3750  1.627569E+00  6.666667E-03
    3.4250  1.141397E+00  1.060606E-02
    3.4750  1.961702E+00  1.757576E-02
    3.5250  3.149781E+00  2.909091E-02
    3.5750  4.029333E+00  4.424242E-02
    3.6250  5.956799E+00  6.727273E-02
    3.6750  9.608851E+00  1.054545E-01
    3.7250  1.388049E+01  1.621212E-01
    3.7750  1.416570E+01  2.215152E-01
    3.8250  1.140429E+01  2.706061E-01
    3.8750  1.282669E+01  3.272727E-01
    3.9250  9.894613E+00  3.721212E-01
    3.9750  1.271092E+01  4.312121E-01
    4.0250  1.570297E+01  5.060606E-01
    4.0750  2.034396E+01  6.054545E-01
    4.1250  1.852211E+01  6.981818E-01
    4.1750  2.274913E+01  8.148485E-01
    4.2250  2.094452E+01  9.248485E-01
    4.2750  2.524777E+01  1.060606E+00
    4.3250  2.742045E+01  1.211515E+00
    4.3750  3.169398E+01  1.390000E+00
    4.4250  2.992977E+01  1.562424E+00
    4.4750  3.219630E+01  1.752121E+00
    4.5250  3.611646E+01  1.969697E+00
    4.5750  4.039977E+01  2.218485E+00
    4.6250  4.150514E+01  2.479697E+00
    4.6750  4.618288E+01  2.776667E+00
    4.7250  5.337624E+01  3.127273E+00
    4.7750  5.479392E+01  3.494848E+00
    4.8250  6.892729E+01  3.966970E+00
    4.8750  6.609051E+01  4.429091E+00
    4.9250  7.044537E+01  4.931818E+00
    4.9750  6.887006E+01  5.433333E+00
    5.0250  5.555507E+01  5.846061E+00
    5.0750  5.742501E+01  6.281212E+00
    5.1250  4.783997E+01  6.650909E+00
    5.1750  5.203505E+01  7.060909E+00
    5.2250  4.530951E+01  7.424848E+00
    5.2750  4.334420E+01  7.779697E+00
    5.3250  4.493136E+01  8.154545E+00
    5.3750  4.948251E+01  8.575152E+00
    5.4250  4.979946E+01  9.006364E+00
    5.4750  4.731349E+01  9.423636E+00
    5.5250  4.916027E+01  9.865152E+00
    5.5750  5.298807E+01  1.034970E+01
    5.6250  5.452418E+01  1.085727E+01
    5.6750  5.603016E+01  1.138818E+01
    5.7250  5.361022E+01  1.190515E+01
    5.7750  4.768292E+01  1.237303E+01
    5.8250  4.708034E+01  1.284303E+01
    5.8750  4.389516E+01  1.328879E+01
    5.9250  4.617934E+01  1.376576E+01
    5.9750  4.615980E+01  1.425061E+01
    6.0250  4.834764E+01  1.476697E+01
    6.0750  4.314562E+01  1.523545E+01
    6.1250  4.400897E+01  1.572121E+01
    6.1750  4.643248E+01  1.624212E+01
    6.2250  4.462641E+01  1.675091E+01
    6.2750  4.284562E+01  1.724727E+01
    6.3250  3.727928E+01  1.768606E+01
    6.3750  3.720367E+01  1.813091E+01
    6.4250  3.680153E+01  1.857788E+01
    6.4750  3.702148E+01  1.903455E+01
    6.5250  3.645628E+01  1.949121E+01
    6.5750  3.566568E+01  1.994485E+01
    6.6250  3.785148E+01  2.043364E+01
    6.6750  3.599203E+01  2.090545E+01
    6.7250  3.498057E+01  2.137091E+01
    6.7750  3.570030E+01  2.185303E+01
    6.8250  3.708071E+01  2.236121E+01
    6.8750  3.667407E+01  2.287121E+01
    6.9250  3.713435E+01  2.339515E+01
    6.9750  3.482554E+01  2.389364E+01
    7.0250  3.585510E+01  2.441424E+01
    7.0750  3.401265E+01  2.491515E+01
    7.1250  3.284714E+01  2.540576E+01
    7.1750  3.343129E+01  2.591212E+01
    7.2250  3.279260E+01  2.641576E+01
    7.2750  3.325804E+01  2.693364E+01
    7.3250  3.232566E+01  2.744394E+01
    7.3750  2.938924E+01  2.791424E+01
    7.4250  2.707049E+01  2.835333E+01
    7.4750  2.604596E+01  2.878152E+01
    7.5250  2.522808E+01  2.920182E+01
    7.5750  2.512948E+01  2.962606E+01
    7.6250  2.669650E+01  3.008273E+01
    7.6750  2.542309E+01  3.052333E+01
    7.7250  2.561284E+01  3.097303E+01
    7.7750  2.458591E+01  3.141030E+01
    7.8250  2.339803E+01  3.183182E+01
    7.8750  2.399869E+01  3.226970E+01
    7.9250  2.413960E+01  3.271576E+01
    7.9750  2.396741E+01  3.316424E+01

g(r)  :N       H       

        r      g(r)         n(r)

    2.5250  0.000000E+00  0.000000E+00
    2.5750  0.000000E+00  0.000000E+00
    2.6250  7.473440E-02  1.515152E-04
    2.6750  2.878671E-01  7.575758E-04
    2.7250  3.051404E+00  7.424242E-03
    2.7750  1.471219E+00  1.075758E-02
    2.8250  1.290548E+00  1.378788E-02
    2.8750  5.607227E-01  1.515152E-02
    2.9250  8.426709E-01  1.727273E-02
    2.9750  3.491077E-01  1.818182E-02
    3.0250  2.251084E-01  1.878788E-02
    3.0750  3.267712E-01  1.969697E-02
    3.1250  2.109322E-01  2.030303E-02
    3.1750  4.086823E-01  2.151515E-02
    3.2250  5.941627E-01  2.333333E-02
    3.2750  7.201990E-01  2.560606E-02
    3.3250  1.071343E+00  2.909091E-02
    3.3750  6.329433E-01  3.121212E-02
    3.4250  7.462981E-01  3.378788E-02
    3.4750  1.194079E+00  3.803030E-02
    3.5250  1.077557E+00  4.196970E-02
    3.5750  1.289386E+00  4.681818E-02
    3.6250  1.097305E+00  5.106061E-02
    3.6750  1.639605E+00  5.757576E-02
    3.7250  1.150522E+00  6.227273E-02
    3.7750  1.734576E+00  6.954545E-02
    3.8250  1.689524E+00  7.681818E-02
    3.8750  1.989165E+00  8.560606E-02
    3.9250  2.440225E+00  9.666667E-02
    3.9750  3.487354E+00  1.128788E-01
    4.0250  2.256905E+00  1.236364E-01
    4.0750  1.581619E+00  1.313636E-01
    4.1250  4.146290E+00  1.521212E-01
    4.1750  4.963447E+00  1.775758E-01
    4.2250  4.702420E+00  2.022727E-01
    4.2750  3.353220E+00  2.203030E-01
    4.3250  3.991933E+00  2.422727E-01
    4.3750  4.439309E+00  2.672727E-01
    4.4250  4.970761E+00  2.959091E-01
    4.4750  4.294555E+00  3.212121E-01
    4.5250  5.206202E+00  3.525758E-01
    4.5750  4.773177E+00  3.819697E-01
    4.6250  4.766831E+00  4.119697E-01
    4.6750  4.288410E+00  4.395455E-01
    4.7250  3.990531E+00  4.657576E-01
    4.7750  3.003954E+00  4.859091E-01
    4.8250  2.057201E+00  5.000000E-01
    4.8750  1.646845E+00  5.115152E-01
    4.9250  1.571114E+00  5.227273E-01
    4.9750  2.267926E+00  5.392424E-01
    5.0250  2.488149E+00  5.577273E-01
    5.0750  2.739285E+00  5.784848E-01
    5.1250  2.568458E+00  5.983333E-01
    5.1750  2.807508E+00  6.204545E-01
    5.2250  2.112683E+00  6.374242E-01
    5.2750  2.442969E+00  6.574242E-01
    5.3250  2.252016E+00  6.762121E-01
    5.3750  1.835986E+00  6.918182E-01
    5.4250  3.114653E+00  7.187879E-01
    5.4750  2.697247E+00  7.425758E-01
    5.5250  2.479945E+00  7.648485E-01
    5.5750  1.806035E+00  7.813636E-01
    5.6250  1.855450E+00  7.986364E-01
    5.6750  2.382561E+00  8.212121E-01
    5.7250  2.372551E+00  8.440909E-01
    5.7750  2.764004E+00  8.712121E-01
    5.8250  2.215902E+00  8.933333E-01
    5.8750  2.208186E+00  9.157576E-01
    5.9250  2.083058E+00  9.372727E-01
    5.9750  2.509939E+00  9.636364E-01
    6.0250  2.028671E+00  9.853030E-01
    6.0750  2.302402E+00  1.010303E+00
    6.1250  2.072787E+00  1.033182E+00
    6.1750  1.796254E+00  1.053333E+00
    6.2250  1.196062E+00  1.066970E+00
    6.2750  1.242471E+00  1.081364E+00
    6.3250  1.313013E+00  1.096818E+00
    6.3750  1.140439E+00  1.110455E+00
    6.4250  1.484536E+00  1.128485E+00
    6.4750  2.493484E+00  1.159242E+00
    6.5250  2.709425E+00  1.193182E+00
    6.5750  1.870244E+00  1.216970E+00
    6.6250  1.713055E+00  1.239091E+00
    6.6750  1.456325E+00  1.258182E+00
    6.7250  1.537232E+00  1.278636E+00
    6.7750  1.514626E+00  1.299091E+00
    6.8250  1.437237E+00  1.318788E+00
    6.8750  1.383721E+00  1.338030E+00
    6.9250  1.449722E+00  1.358485E+00
    6.9750  1.704229E+00  1.382879E+00
    7.0250  1.690491E+00  1.407424E+00
    7.0750  1.975326E+00  1.436515E+00
    7.1250  2.576644E+00  1.475000E+00
    7.1750  2.350794E+00  1.510606E+00
    7.2250  2.347966E+00  1.546667E+00
    7.2750  2.617441E+00  1.587424E+00
    7.3250  2.236306E+00  1.622727E+00
    7.3750  2.423854E+00  1.661515E+00
    7.4250  2.204498E+00  1.697273E+00
    7.4750  2.589850E+00  1.739848E+00
    7.5250  2.373658E+00  1.779394E+00
    7.5750  2.405250E+00  1.820000E+00
    7.6250  2.214374E+00  1.857879E+00
    7.6750  2.089450E+00  1.894091E+00
    7.7250  2.088378E+00  1.930758E+00
    7.7750  2.180871E+00  1.969545E+00
    7.8250  2.228784E+00  2.009697E+00
    7.8750  2.516126E+00  2.055606E+00
    7.9250  2.304086E+00  2.098182E+00
    7.9750  2.250994E+00  2.140303E+00

g(r)  :N       O2      

        r      g(r)         n(r)

    3.3750  0.000000E+00  0.000000E+00
    3.4250  0.000000E+00  0.000000E+00
    3.4750  4.691026E-01  3.030303E-04
    3.5250  6.838340E-01  7.575758E-04
    3.5750  4.432266E-01  1.060606E-03
    3.6250  1.508795E+00  2.121212E-03
    3.6750  3.984623E+00  5.000000E-03
    3.7250  6.531996E+00  9.848485E-03
    3.7750  4.173823E+00  1.303030E-02
    3.8250  3.484644E+00  1.575758E-02
    3.8750  3.583927E+00  1.863636E-02
    3.9250  2.573936E+00  2.075758E-02
    3.9750  3.943644E+00  2.409091E-02
    4.0250  7.342888E+00  3.045455E-02
    4.0750  1.176910E+01  4.090909E-02
    4.1250  1.298364E+01  5.272727E-02
    4.1750  9.099653E+00  6.121212E-02
    4.2250  9.837578E+00  7.060606E-02
    4.2750  6.974134E+00  7.742424E-02
    4.3250  6.813816E+00  8.424242E-02
    4.3750  9.470526E+00  9.393939E-02
    4.4250  1.374192E+01  1.083333E-01
    4.4750  1.569956E+01  1.251515E-01
    4.5250  1.424789E+01  1.407576E-01
    4.5750  1.041980E+01  1.524242E-01
    4.6250  1.138743E+01  1.654545E-01
    4.6750  1.321867E+01  1.809091E-01
    4.7250  1.103739E+01  1.940909E-01
    4.7750  9.565220E+00  2.057576E-01
    4.8250  1.313954E+01  2.221212E-01
    4.8750  1.215632E+01  2.375758E-01
    4.9250  1.751580E+01  2.603030E-01
    4.9750  1.979754E+01  2.865152E-01
    5.0250  1.469436E+01  3.063636E-01
    5.0750  9.237589E+00  3.190909E-01
    5.1250  9.705240E+00  3.327273E-01
    5.1750  8.249459E+00  3.445455E-01
    5.2250  6.328618E+00  3.537879E-01
    5.2750  7.023537E+00  3.642424E-01
    5.3250  7.791250E+00  3.760606E-01
    5.3750  9.705772E+00  3.910606E-01
    5.4250  8.084100E+00  4.037879E-01
    5.4750  8.409569E+00  4.172727E-01
    5.5250  8.536410E+00  4.312121E-01
    5.5750  6.925895E+00  4.427273E-01
    5.6250  5.550074E+00  4.521212E-01
    5.6750  4.221450E+00  4.593939E-01
    5.7250  6.222053E+00  4.703030E-01
    5.7750  6.539417E+00  4.819697E-01
    5.8250  6.177207E+00  4.931818E-01
    5.8750  7.713731E+00  5.074242E-01
    5.9250  6.293182E+00  5.192424E-01
    5.9750  8.013053E+00  5.345455E-01
    6.0250  8.426789E+00  5.509091E-01
    6.0750  7.060700E+00  5.648485E-01
    6.1250  7.776382E+00  5.804545E-01
    6.1750  7.428116E+00  5.956061E-01
    6.2250  4.166283E+00  6.042424E-01
    6.2750  4.387883E+00  6.134848E-01
    6.3250  3.469187E+00  6.209091E-01
    6.3750  3.902837E+00  6.293939E-01
    6.4250  5.626267E+00  6.418182E-01
    6.4750  4.999252E+00  6.530303E-01
    6.5250  4.922929E+00  6.642424E-01
    6.5750  3.734532E+00  6.728788E-01
    6.6250  4.775434E+00  6.840909E-01
    6.6750  5.721276E+00  6.977273E-01
    6.7250  7.014334E+00  7.146970E-01
    6.7750  5.491923E+00  7.281818E-01
    6.8250  3.648371E+00  7.372727E-01
    6.8750  6.112345E+00  7.527273E-01
    6.9250  7.560030E+00  7.721212E-01
    6.9750  7.277374E+00  7.910606E-01
    7.0250  7.575903E+00  8.110606E-01
    7.0750  7.356032E+00  8.307576E-01
    7.1250  4.965620E+00  8.442424E-01
    7.1750  5.942007E+00  8.606061E-01
    7.2250  6.185608E+00  8.778788E-01
    7.2750  6.154391E+00  8.953030E-01
    7.3250  1.013536E+01  9.243939E-01
    7.3750  8.592375E+00  9.493939E-01
    7.4250  1.135410E+01  9.828788E-01
    7.4750  9.529910E+00  1.011364E+00
    7.5250  9.653786E+00  1.040606E+00
    7.5750  1.090889E+01  1.074091E+00
    7.6250  6.722841E+00  1.095000E+00
    7.6750  8.029956E+00  1.120303E+00
    7.7250  6.217672E+00  1.140152E+00
    7.7750  6.419087E+00  1.160909E+00
    7.8250  6.846152E+00  1.183333E+00
    7.8750  5.663359E+00  1.202121E+00
    7.9250  5.772514E+00  1.221515E+00
    7.9750  6.546505E+00  1.243788E+00

g(r)  :N       OH      

        r      g(r)         n(r)

    1.9750  0.000000E+00  0.000000E+00
    2.0250  0.000000E+00  0.000000E+00
    2.0750  6.578059E+00  7.575758E-04
    2.1250  2.007091E+01  3.181818E-03
    2.1750  7.543760E+01  1.272727E-02
    2.2250  1.315844E+02  3.015152E-02
    2.2750  1.663598E+02  5.318182E-02
    2.3250  2.022459E+02  8.242424E-02
    2.3750  2.390114E+02  1.184848E-01
    2.4250  3.034287E+02  1.662121E-01
    2.4750  2.524541E+02  2.075758E-01
    2.5250  2.549940E+02  2.510606E-01
    2.5750  2.135782E+02  2.889394E-01
    2.6250  2.285378E+02  3.310606E-01
    2.6750  1.907839E+02  3.675758E-01
    2.7250  1.891871E+02  4.051515E-01
    2.7750  2.221540E+02  4.509091E-01
    2.8250  2.093914E+02  4.956061E-01
    2.8750  1.754439E+02  5.343939E-01
    2.9250  1.681730E+02  5.728788E-01
    2.9750  1.286462E+02  6.033333E-01
    3.0250  1.046191E+02  6.289394E-01
    3.0750  1.270051E+02  6.610606E-01
    3.1250  1.380552E+02  6.971212E-01
    3.1750  1.269980E+02  7.313636E-01
    3.2250  1.454213E+02  7.718182E-01
    3.2750  2.307998E+02  8.380303E-01
    3.3250  2.213488E+02  9.034848E-01
    3.3750  2.491536E+02  9.793939E-01
    3.4250  2.520732E+02  1.058485E+00
    3.4750  2.336131E+02  1.133939E+00
    3.5250  1.818999E+02  1.194394E+00
    3.5750  2.003384E+02  1.262879E+00
    3.6250  1.982987E+02  1.332576E+00
    3.6750  1.786789E+02  1.397121E+00
    3.7250  1.645246E+02  1.458182E+00
    3.7750  1.427050E+02  1.512576E+00
    3.8250  1.622295E+02  1.576061E+00
    3.8750  1.539202E+02  1.637879E+00
    3.9250  1.625257E+02  1.704848E+00
    3.9750  1.577457E+02  1.771515E+00
    4.0250  1.601449E+02  1.840909E+00
    4.0750  1.193967E+02  1.893939E+00
    4.1250  1.321668E+02  1.954091E+00
    4.1750  1.264202E+02  2.013030E+00
    4.2250  1.183683E+02  2.069545E+00
    4.2750  1.084865E+02  2.122576E+00
    4.3250  9.387925E+01  2.169545E+00
    4.3750  8.109138E+01  2.211061E+00
    4.4250  1.070423E+02  2.267121E+00
    4.4750  9.702608E+01  2.319091E+00
    4.5250  9.019054E+01  2.368485E+00
    4.5750  7.686290E+01  2.411515E+00
    4.6250  8.077131E+01  2.457727E+00
    4.6750  7.568337E+01  2.501970E+00
    4.7250  1.012395E+02  2.562424E+00
    4.7750  8.695655E+01  2.615455E+00
    4.8250  9.295009E+01  2.673333E+00
    4.8750  1.055931E+02  2.740455E+00
    4.9250  9.318407E+01  2.800909E+00
    4.9750  1.249648E+02  2.883636E+00
    5.0250  1.254068E+02  2.968333E+00
    5.0750  1.302060E+02  3.058030E+00
    5.1250  1.371674E+02  3.154394E+00
    5.1750  1.345296E+02  3.250758E+00
    5.2250  1.218000E+02  3.339697E+00
    5.2750  1.105444E+02  3.421970E+00
    5.3250  1.186667E+02  3.511970E+00
    5.3750  1.154889E+02  3.601212E+00
    5.4250  1.081730E+02  3.686364E+00
    5.4750  1.005369E+02  3.766970E+00
    5.5250  1.033648E+02  3.851364E+00
    5.5750  1.055288E+02  3.939091E+00
    5.6250  8.898021E+01  4.014394E+00
    5.6750  7.756915E+01  4.081212E+00
    5.7250  7.552881E+01  4.147424E+00
    5.7750  7.762373E+01  4.216667E+00
    5.8250  8.364272E+01  4.292576E+00
    5.8750  7.648082E+01  4.363182E+00
    5.9250  6.857955E+01  4.427576E+00
    5.9750  6.061359E+01  4.485455E+00
    6.0250  6.757037E+01  4.551061E+00
    6.0750  7.582578E+01  4.625909E+00
    6.1250  7.293190E+01  4.699091E+00
    6.1750  6.952717E+01  4.770000E+00
    6.2250  8.142525E+01  4.854394E+00
    6.2750  6.847975E+01  4.926515E+00
    6.3250  6.782615E+01  4.999091E+00
    6.3750  6.258478E+01  5.067121E+00
    6.4250  5.804661E+01  5.131212E+00
    6.4750  5.958567E+01  5.198030E+00
    6.5250  5.654715E+01  5.262424E+00
    6.5750  6.420775E+01  5.336667E+00
    6.6250  6.492009E+01  5.412879E+00
    6.6750  7.043527E+01  5.496818E+00
    6.7250  8.567508E+01  5.600455E+00
    6.7750  6.689038E+01  5.682576E+00
    6.8250  7.418354E+01  5.775000E+00
    6.8750  8.377508E+01  5.880909E+00
    6.9250  7.205653E+01  5.973333E+00
    6.9750  7.079430E+01  6.065455E+00
    7.0250  7.346330E+01  6.162424E+00
    7.0750  6.620429E+01  6.251061E+00
    7.1250  6.126124E+01  6.334242E+00
    7.1750  6.360148E+01  6.421818E+00
    7.2250  5.946865E+01  6.504848E+00
    7.2750  5.865403E+01  6.587879E+00
    7.3250  5.437199E+01  6.665909E+00
    7.3750  5.145010E+01  6.740758E+00
    7.4250  5.836315E+01  6.826818E+00
    7.4750  5.606426E+01  6.910606E+00
    7.5250  4.991958E+01  6.986212E+00
    7.5750  5.143466E+01  7.065152E+00
    7.6250  5.037259E+01  7.143485E+00
    7.6750  5.144942E+01  7.224545E+00
    7.7250  4.452043E+01  7.295606E+00
    7.7750  4.535530E+01  7.368939E+00
    7.8250  4.163200E+01  7.437121E+00
    7.8750  4.622032E+01  7.513788E+00
    7.9250  4.590952E+01  7.590909E+00
    7.9750  5.130322E+01  7.678182E+00

g(r)  :N       HO      

        r      g(r)         n(r)

    2.1250  0.000000E+00  0.000000E+00
    2.1750  0.000000E+00  0.000000E+00
    2.2250  1.144212E+00  1.515152E-04
    2.2750  2.955075E+01  4.242424E-03
    2.3250  1.257487E+01  6.060606E-03
    2.3750  4.016999E+00  6.666667E-03
    2.4250  8.669391E+00  8.030303E-03
    2.4750  1.757007E+01  1.090909E-02
    2.5250  1.776961E+01  1.393939E-02
    2.5750  2.221213E+01  1.787879E-02
    2.6250  2.301819E+01  2.212121E-02
    2.6750  3.641519E+01  2.909091E-02
    2.7250  2.746264E+01  3.454545E-02
    2.7750  2.501072E+01  3.969697E-02
    2.8250  7.098012E+00  4.121212E-02
    2.8750  1.096524E+01  4.363636E-02
    2.9250  1.257987E+01  4.651515E-02
    2.9750  1.664080E+01  5.045455E-02
    3.0250  1.795239E+01  5.484848E-02
    3.0750  2.695862E+01  6.166667E-02
    3.1250  2.668293E+01  6.863636E-02
    3.1750  2.135365E+01  7.439394E-02
    3.2250  1.470553E+01  7.848485E-02
    3.2750  3.380134E+01  8.818182E-02
    3.3250  2.459431E+01  9.545455E-02
    3.3750  2.586026E+01  1.033333E-01
    3.4250  2.269624E+01  1.104545E-01
    3.4750  1.923321E+01  1.166667E-01
    3.5250  2.598569E+01  1.253030E-01
    3.5750  3.501490E+01  1.372727E-01
    3.6250  4.009083E+01  1.513636E-01
    3.6750  5.452641E+01  1.710606E-01
    3.7250  6.042096E+01  1.934848E-01
    3.7750  4.134072E+01  2.092424E-01
    3.8250  4.065418E+01  2.251515E-01
    3.8750  4.413889E+01  2.428788E-01
    3.9250  5.037561E+01  2.636364E-01
    3.9750  5.915465E+01  2.886364E-01
    4.0250  6.433769E+01  3.165152E-01
    4.0750  3.206654E+01  3.307576E-01
    4.1250  1.831026E+01  3.390909E-01
    4.1750  1.949926E+01  3.481818E-01
    4.2250  2.094452E+01  3.581818E-01
    4.2750  1.859769E+01  3.672727E-01
    4.3250  2.331839E+01  3.789394E-01
    4.3750  2.426822E+01  3.913636E-01
    4.4250  2.256568E+01  4.031818E-01
    4.4750  3.649086E+01  4.227273E-01
    4.5250  3.624221E+01  4.425758E-01
    4.5750  2.950020E+01  4.590909E-01
    4.6250  3.601606E+01  4.796970E-01
    4.6750  3.213951E+01  4.984848E-01
    4.7250  2.892558E+01  5.157576E-01
    4.7750  2.583852E+01  5.315152E-01
    4.8250  3.041561E+01  5.504545E-01
    4.8750  2.693459E+01  5.675758E-01
    4.9250  2.966009E+01  5.868182E-01
    4.9750  2.654930E+01  6.043939E-01
    5.0250  1.817165E+01  6.166667E-01
    5.0750  2.595323E+01  6.345455E-01
    5.1250  2.588064E+01  6.527273E-01
    5.1750  2.580600E+01  6.712121E-01
    5.2250  2.137206E+01  6.868182E-01
    5.2750  2.157956E+01  7.028788E-01
    5.3250  2.177555E+01  7.193939E-01
    5.3750  1.901939E+01  7.340909E-01
    5.4250  1.944034E+01  7.493939E-01
    5.4750  2.910278E+01  7.727273E-01
    5.5250  2.598038E+01  7.939394E-01
    5.5750  2.770358E+01  8.169697E-01
    5.6250  3.383755E+01  8.456061E-01
    5.6750  2.814300E+01  8.698485E-01
    5.7250  2.471538E+01  8.915152E-01
    5.7750  2.581796E+01  9.145455E-01
    5.8250  2.537663E+01  9.375758E-01
    5.8750  2.379768E+01  9.595455E-01
    5.9250  2.517273E+01  9.831818E-01
    5.9750  2.459452E+01  1.006667E+00
    6.0250  2.481221E+01  1.030758E+00
    6.0750  2.808931E+01  1.058485E+00
    6.1250  2.446163E+01  1.083030E+00
    6.1750  2.228435E+01  1.105758E+00
    6.2250  2.105069E+01  1.127576E+00
    6.2750  2.258681E+01  1.151364E+00
    6.3250  2.492151E+01  1.178030E+00
    6.3750  2.146560E+01  1.201364E+00
    6.4250  2.017223E+01  1.223636E+00
    6.4750  2.026724E+01  1.246364E+00
    6.5250  2.554601E+01  1.275455E+00
    6.5750  2.555206E+01  1.305000E+00
    6.6250  2.891074E+01  1.338939E+00
    6.6750  2.619073E+01  1.370152E+00
    6.7250  2.930989E+01  1.405606E+00
    6.7750  3.282812E+01  1.445909E+00
    6.8250  2.529537E+01  1.477424E+00
    6.8750  2.325088E+01  1.506818E+00
    6.9250  1.972695E+01  1.532121E+00
    6.9750  1.863008E+01  1.556364E+00
    7.0250  1.675882E+01  1.578485E+00
    7.0750  1.573059E+01  1.599545E+00
    7.1250  1.316726E+01  1.617424E+00
    7.1750  1.628550E+01  1.639848E+00
    7.2250  1.247974E+01  1.657273E+00
    7.2750  1.605493E+01  1.680000E+00
    7.3250  1.520304E+01  1.701818E+00
    7.3750  1.499760E+01  1.723636E+00
    7.4250  1.602932E+01  1.747273E+00
    7.4750  1.429487E+01  1.768636E+00
    7.5250  1.340526E+01  1.788939E+00
    7.5750  1.431483E+01  1.810909E+00
    7.6250  1.568663E+01  1.835303E+00
    7.6750  1.500207E+01  1.858939E+00
    7.7250  1.423894E+01  1.881667E+00
    7.7750  1.714880E+01  1.909394E+00
    7.8250  1.822557E+01  1.939242E+00
    7.8750  2.192268E+01  1.975606E+00
    7.9250  1.912145E+01  2.007727E+00
    7.9750  2.208889E+01  2.045303E+00

g(r)  :N       H3      

        r      g(r)         n(r)

    2.0750  0.000000E+00  0.000000E+00
    2.1250  0.000000E+00  0.000000E+00
    2.1750  1.496778E+00  7.575758E-04
    2.2250  4.862903E+00  3.333333E-03
    2.2750  1.094472E+01  9.393939E-03
    2.3250  4.191624E+00  1.181818E-02
    2.3750  5.272311E+00  1.500000E-02
    2.4250  9.391841E+00  2.090909E-02
    2.4750  9.478588E+00  2.712121E-02
    2.5250  1.132813E+01  3.484848E-02
    2.5750  8.756705E+00  4.106061E-02
    2.6250  1.274221E+01  5.045455E-02
    2.6750  1.642642E+01  6.303030E-02
    2.7250  1.601987E+01  7.575758E-02
    2.7750  1.489609E+01  8.803030E-02
    2.8250  1.561563E+01  1.013636E-01
    2.8750  1.267856E+01  1.125758E-01
    2.9250  1.175225E+01  1.233333E-01
    2.9750  1.136054E+01  1.340909E-01
    3.0250  1.594049E+01  1.496970E-01
    3.0750  1.153230E+01  1.613636E-01
    3.1250  8.410923E+00  1.701515E-01
    3.1750  8.850526E+00  1.796970E-01
    3.2250  7.625088E+00  1.881818E-01
    3.2750  1.214736E+01  2.021212E-01
    3.3250  7.941914E+00  2.115152E-01
    3.3750  9.200283E+00  2.227273E-01
    3.4250  9.295801E+00  2.343939E-01
    3.4750  1.032026E+01  2.477273E-01
    3.5250  1.242298E+01  2.642424E-01
    3.5750  1.019421E+01  2.781818E-01
    3.6250  8.190599E+00  2.896970E-01
    3.6750  6.186651E+00  2.986364E-01
    3.7250  9.083556E+00  3.121212E-01
    3.7750  8.447022E+00  3.250000E-01
    3.8250  8.808406E+00  3.387879E-01
    3.8750  9.525700E+00  3.540909E-01
    3.9250  1.103116E+01  3.722727E-01
    3.9750  1.174130E+01  3.921212E-01
    4.0250  9.003779E+00  4.077273E-01
    4.0750  1.304835E+01  4.309091E-01
    4.1250  1.190167E+01  4.525758E-01
    4.1750  1.169955E+01  4.743939E-01
    4.2250  1.158295E+01  4.965152E-01
    4.2750  9.608807E+00  5.153030E-01
    4.3250  8.706543E+00  5.327273E-01
    4.3750  1.028440E+01  5.537879E-01
    4.4250  8.462130E+00  5.715152E-01
    4.4750  5.869654E+00  5.840909E-01
    4.5250  5.878985E+00  5.969697E-01
    4.5750  5.683525E+00  6.096970E-01
    4.6250  3.972359E+00  6.187879E-01
    4.6750  4.665413E+00  6.296970E-01
    4.7250  5.835864E+00  6.436364E-01
    4.7750  6.832300E+00  6.603030E-01
    4.8250  6.995589E+00  6.777273E-01
    4.8750  5.243902E+00  6.910606E-01
    4.9250  5.371513E+00  7.050000E-01
    4.9750  5.721833E+00  7.201515E-01
    5.0250  8.020202E+00  7.418182E-01
    5.0750  6.378336E+00  7.593939E-01
    5.1250  7.278930E+00  7.798485E-01
    5.1750  5.711164E+00  7.962121E-01
    5.2250  7.106727E+00  8.169697E-01
    5.2750  5.191310E+00  8.324242E-01
    5.3250  5.443886E+00  8.489394E-01
    5.3750  4.607791E+00  8.631818E-01
    5.4250  3.897691E+00  8.754545E-01
    5.4750  4.441008E+00  8.896970E-01
    5.5250  5.056895E+00  9.062121E-01
    5.5750  5.012161E+00  9.228788E-01
    5.6250  4.610142E+00  9.384848E-01
    5.6750  3.869663E+00  9.518182E-01
    5.7250  4.061618E+00  9.660606E-01
    5.7750  4.203911E+00  9.810606E-01
    5.8250  4.966808E+00  9.990909E-01
    5.8750  5.867359E+00  1.020758E+00
    5.9250  5.930114E+00  1.043030E+00
    5.9750  5.355258E+00  1.063485E+00
    6.0250  4.954640E+00  1.082727E+00
    6.0750  6.408353E+00  1.108030E+00
    6.1250  6.417403E+00  1.133788E+00
    6.1750  6.685304E+00  1.161061E+00
    6.2250  8.405659E+00  1.195909E+00
    6.2750  8.631901E+00  1.232273E+00
    6.3250  7.646372E+00  1.265000E+00
    6.3750  7.178432E+00  1.296212E+00
    6.4250  5.832106E+00  1.321970E+00
    6.4750  6.249064E+00  1.350000E+00
    6.5250  6.319976E+00  1.378788E+00
    6.5750  6.060425E+00  1.406818E+00
    6.6250  7.098618E+00  1.440152E+00
    6.6750  6.452328E+00  1.470909E+00
    6.7250  5.980972E+00  1.499848E+00
    6.7750  6.355821E+00  1.531061E+00
    6.8250  5.959006E+00  1.560758E+00
    6.8750  6.172269E+00  1.591970E+00
    6.9250  5.906273E+00  1.622273E+00
    6.9750  4.861286E+00  1.647576E+00
    7.0250  5.653231E+00  1.677424E+00
    7.0750  6.507259E+00  1.712273E+00
    7.1250  6.695218E+00  1.748636E+00
    7.1750  7.455018E+00  1.789697E+00
    7.2250  7.813399E+00  1.833333E+00
    7.2750  7.465544E+00  1.875606E+00
    7.3250  9.290748E+00  1.928939E+00
    7.3750  7.472762E+00  1.972424E+00
    7.4250  7.218330E+00  2.015000E+00
    7.4750  6.387068E+00  2.053182E+00
    7.5250  7.452923E+00  2.098333E+00
    7.5750  6.367630E+00  2.137424E+00
    7.6250  6.260036E+00  2.176364E+00
    7.6750  5.601735E+00  2.211667E+00
    7.7250  5.719309E+00  2.248182E+00
    7.7750  5.552276E+00  2.284091E+00
    7.8250  5.920996E+00  2.322879E+00
    7.8750  5.823212E+00  2.361515E+00
    7.9250  5.411731E+00  2.397879E+00
    7.9750  5.566756E+00  2.435758E+00

g(r)  :N       NB      

        r      g(r)         n(r)

    4.8250  0.000000E+00  0.000000E+00
    4.8750  0.000000E+00  0.000000E+00
    4.9250  6.072145E+00  1.969697E-03
    4.9750  6.866199E+00  4.242424E-03
    5.0250  4.935509E+00  5.909091E-03
    5.0750  8.797704E-01  6.212121E-03
    5.1250  2.588064E+00  7.121212E-03
    5.1750  6.768787E+00  9.545455E-03
    5.2250  6.224871E+00  1.181818E-02
    5.2750  3.257293E+00  1.303030E-02
    5.3250  3.595962E+00  1.439394E-02
    5.3750  1.960762E+00  1.515152E-02
    5.4250  4.234529E+00  1.681818E-02
    5.4750  3.023665E+00  1.803030E-02
    5.5250  1.855741E+00  1.878788E-02
    5.5750  3.645208E-01  1.893939E-02
    5.6250  1.074208E+00  1.939394E-02
    5.6750  7.035750E-01  1.969697E-02
    5.7250  1.382679E+00  2.030303E-02
    5.7750  1.019130E+00  2.075758E-02
    5.8250  3.339031E-01  2.090909E-02
    5.8750  6.564877E-01  2.121212E-02
    5.9250  1.936364E+00  2.212121E-02
    5.9750  9.520459E-01  2.257576E-02
    6.0250  6.242066E-01  2.287879E-02
    6.0750  1.534935E+00  2.363636E-02
    6.1250  6.039909E-01  2.393939E-02
    6.1750  5.942493E-01  2.424242E-02
    6.2250  8.771122E-01  2.469697E-02
    6.2750  8.631901E-01  2.515152E-02
    6.3250  2.831990E+00  2.666667E-02
    6.3750  1.393870E+00  2.742424E-02
    6.4250  8.233562E-01  2.787879E-02
    6.4750  2.702298E-01  2.803030E-02
    6.5250  7.983127E-01  2.848485E-02
    6.5750  5.241449E-01  2.878788E-02
    6.6250  5.162632E-01  2.909091E-02
    6.6750  2.542789E-01  2.924242E-02
    6.7250  2.505119E-01  2.939394E-02
    6.7750  2.468280E-01  2.954545E-02
    6.8250  4.864494E-01  2.984848E-02
    6.8750  2.396998E-01  3.000000E-02
    6.9250  4.725019E-01  3.030303E-02
    6.9750  4.657519E-01  3.060606E-02
    7.0250  2.295728E-01  3.075758E-02
    7.0750  9.053578E-01  3.136364E-02
    7.1250  4.463478E-01  3.166667E-02
    7.1750  8.802973E-01  3.227273E-02
    7.2250  1.085194E+00  3.303030E-02
    7.2750  8.562631E-01  3.363636E-02
    7.3250  8.446135E-01  3.424242E-02
    7.3750  8.332000E-01  3.484848E-02
    7.4250  1.027520E+00  3.560606E-02
    7.4750  2.635933E+00  3.757576E-02
    7.5250  8.003139E-01  3.818182E-02
    7.5750  2.171905E+00  3.984848E-02
    7.6250  2.143514E+00  4.151515E-02
    7.6750  1.923343E+00  4.303030E-02
    7.7250  3.227494E+00  4.560606E-02
    7.7750  1.686767E+00  4.696970E-02
    7.8250  4.810809E+00  5.090909E-02
    7.8750  2.009579E+00  5.257576E-02
    7.9250  1.262737E+00  5.363636E-02
    7.9750  2.672043E+00  5.590909E-02

g(r)  :N       N3      

        r      g(r)         n(r)

    3.0750  0.000000E+00  0.000000E+00
    3.1250  0.000000E+00  0.000000E+00
    3.1750  1.123876E+00  1.515152E-04
    3.2250  2.178597E+00  4.545455E-04
    3.2750  4.225167E+00  1.060606E-03
    3.3250  3.074289E+00  1.515152E-03
    3.3750  9.946252E-01  1.666667E-03
    3.4250  9.657976E-01  1.818182E-03
    3.4750  9.382052E-01  1.969697E-03
    3.5250  1.823557E+00  2.272727E-03
    3.5750  4.432266E+00  3.030303E-03
    3.6250  5.173010E+00  3.939394E-03
    3.6750  4.194340E+00  4.696970E-03
    3.7250  8.164994E-01  4.848485E-03
    3.7750  7.950139E-01  5.000000E-03
    3.8250  1.548731E+00  5.303030E-03
    3.8750  2.263533E+00  5.757576E-03
    3.9250  7.354104E-01  5.909091E-03
    3.9750  2.151078E+00  6.363636E-03
    4.0250  3.496613E+00  7.121212E-03
    4.0750  6.140402E+00  8.484848E-03
    4.1250  3.994965E+00  9.393939E-03
    4.1750  3.249876E+00  1.015152E-02
    4.2250  4.442777E+00  1.121212E-02
    4.2750  3.719538E+00  1.212121E-02
    4.3250  3.634035E+00  1.303030E-02
    4.3750  1.183816E+00  1.333333E-02
    4.4250  2.893036E+00  1.409091E-02
    4.4750  2.262999E+00  1.469697E-02
    4.5250  3.873213E+00  1.575758E-02
    4.5750  3.247728E+00  1.666667E-02
    4.6250  3.707535E+00  1.772727E-02
    4.6750  1.555138E+00  1.818182E-02
    4.7250  2.029866E+00  1.878788E-02
    4.7750  5.465840E+00  2.045455E-02
    4.8250  9.732994E+00  2.348485E-02
    4.8750  1.382483E+01  2.787879E-02
    4.9250  1.261138E+01  3.196970E-02
    4.9750  8.697186E+00  3.484848E-02
    5.0250  1.301180E+01  3.924242E-02
    5.0750  1.451621E+01  4.424242E-02
    5.1250  9.489568E+00  4.757576E-02
    5.1750  1.099928E+01  5.151515E-02
    5.2250  6.639862E+00  5.393939E-02
    5.2750  5.700262E+00  5.606061E-02
    5.3250  7.191923E+00  5.878788E-02
    5.3750  5.097981E+00  6.075758E-02
    5.4250  6.159315E+00  6.318182E-02
    5.4750  7.937121E+00  6.636364E-02
    5.5250  5.567224E+00  6.863636E-02
    5.5750  7.654937E+00  7.181818E-02
    5.6250  9.309801E+00  7.575758E-02
    5.6750  1.266435E+01  8.121212E-02
    5.7250  1.382679E+01  8.727273E-02
    5.7750  1.494724E+01  9.393939E-02
    5.8250  1.569345E+01  1.010606E-01
    5.8750  1.345800E+01  1.072727E-01
    5.9250  1.323182E+01  1.134848E-01
    5.9750  1.586743E+01  1.210606E-01
    6.0250  1.591727E+01  1.287879E-01
    6.0750  1.473537E+01  1.360606E-01
    6.1250  1.660975E+01  1.443939E-01
    6.1750  1.663898E+01  1.528788E-01
    6.2250  1.432617E+01  1.603030E-01
    6.2750  1.409877E+01  1.677273E-01
    6.3250  1.500954E+01  1.757576E-01
    6.3750  1.533257E+01  1.840909E-01
    6.4250  1.372260E+01  1.916667E-01
    6.4750  1.702448E+01  2.012121E-01
    6.5250  1.330521E+01  2.087879E-01
    6.5750  2.463481E+01  2.230303E-01
    6.6250  1.910174E+01  2.342424E-01
    6.6750  1.729097E+01  2.445455E-01
    6.7250  1.553174E+01  2.539394E-01
    6.7750  2.567011E+01  2.696970E-01
    6.8250  1.897153E+01  2.815152E-01
    6.8750  2.325088E+01  2.962121E-01
    6.9250  2.740511E+01  3.137879E-01
    6.9750  1.886295E+01  3.260606E-01
    7.0250  1.836583E+01  3.381818E-01
    7.0750  2.037055E+01  3.518182E-01
    7.1250  1.673804E+01  3.631818E-01
    7.1750  1.606543E+01  3.742424E-01
    7.2250  2.300612E+01  3.903030E-01
    7.2750  2.311910E+01  4.066667E-01
    7.3250  2.470494E+01  4.243939E-01
    7.3750  2.353790E+01  4.415152E-01
    7.4250  2.301645E+01  4.584848E-01
    7.4750  2.068193E+01  4.739394E-01
    7.5250  2.400942E+01  4.921212E-01
    7.5750  2.468074E+01  5.110606E-01
    7.6250  2.630677E+01  5.315152E-01
    7.6750  2.365711E+01  5.501515E-01
    7.7250  2.297216E+01  5.684848E-01
    7.7750  2.811279E+01  5.912121E-01
    7.8250  2.775467E+01  6.139394E-01
    7.8750  2.831679E+01  6.374242E-01
    7.9250  2.705866E+01  6.601515E-01
    7.9750  2.618602E+01  6.824242E-01

g(r)  :N       OW      

        r      g(r)         n(r)

    2.6750  0.000000E+00  0.000000E+00
    2.7250  0.000000E+00  0.000000E+00
    2.7750  9.438452E-03  1.212121E-03
    2.8250  4.098291E-02  6.666667E-03
    2.8750  6.045393E-02  1.500000E-02
    2.9250  5.097150E-02  2.227273E-02
    2.9750  2.258328E-02  2.560606E-02
    3.0250  6.950018E-03  2.666667E-02
    3.0750  1.249085E-02  2.863636E-02
    3.1250  1.395502E-02  3.090909E-02
    3.1750  1.442023E-02  3.333333E-02
    3.2250  1.397656E-02  3.575758E-02
    3.2750  1.778839E-02  3.893939E-02
    3.3250  1.068318E-02  4.090909E-02
    3.3750  1.276183E-02  4.333333E-02
    3.4250  1.006846E-02  4.530303E-02
    3.4750  9.028439E-03  4.712121E-02
    3.5250  4.387067E-03  4.803030E-02
    3.5750  1.421737E-03  4.833333E-02
    3.6250  6.913940E-03  4.984848E-02
    3.6750  1.479959E-02  5.318182E-02
    3.7250  1.375019E-02  5.636364E-02
    3.7750  8.925577E-03  5.848485E-02
    3.8250  4.346878E-03  5.954545E-02
    3.8750  4.840487E-03  6.075758E-02
    3.9250  7.666668E-03  6.272727E-02
    3.9750  6.325010E-03  6.439394E-02
    4.0250  1.177689E-02  6.757576E-02
    4.0750  6.018393E-03  6.924242E-02
    4.1250  9.077039E-03  7.181818E-02
    4.1750  1.407324E-02  7.590909E-02
    4.2250  1.628696E-02  8.075758E-02
    4.2750  2.087952E-02  8.712121E-02
    4.3250  1.019978E-02  9.030303E-02
    4.3750  6.645317E-03  9.242424E-02
    4.4250  1.252798E-02  9.651515E-02
    4.4750  1.724017E-02  1.022727E-01
    4.5250  1.774872E-02  1.083333E-01
    4.5750  2.647841E-02  1.175758E-01
    4.6250  1.953793E-02  1.245455E-01
    4.6750  1.205533E-02  1.289394E-01
    4.7250  1.587104E-02  1.348485E-01
    4.7750  2.948693E-02  1.460606E-01
    4.8250  3.590359E-02  1.600000E-01
    4.8750  2.484899E-02  1.698485E-01
    4.9250  1.685562E-02  1.766667E-01
    4.9750  1.688560E-02  1.836364E-01
    5.0250  1.331296E-02  1.892424E-01
    5.0750  8.818869E-03  1.930303E-01
    5.1250  1.349031E-02  1.989394E-01
    5.1750  1.017761E-02  2.034848E-01
    5.2250  1.198050E-02  2.089394E-01
    5.2750  1.273400E-02  2.148485E-01
    5.3250  1.025312E-02  2.196970E-01
    5.3750  8.490870E-03  2.237879E-01
    5.4250  9.569905E-03  2.284848E-01
    5.4750  8.789724E-03  2.328788E-01
    5.5250  1.458401E-02  2.403030E-01
    5.5750  2.075459E-02  2.510606E-01
    5.6250  2.010012E-02  2.616667E-01
    5.6750  1.579800E-02  2.701515E-01
    5.7250  1.108804E-02  2.762121E-01
    5.7750  6.538123E-03  2.798485E-01
    5.8250  7.229658E-03  2.839394E-01
    5.8750  7.633578E-03  2.883333E-01
    5.9250  8.540497E-03  2.933333E-01
    5.9750  7.889180E-03  2.980303E-01
    6.0250  4.755383E-03  3.009091E-01
    6.0750  3.200345E-03  3.028788E-01
    6.1250  2.663953E-03  3.045455E-01
    6.1750  3.574073E-03  3.068182E-01
    6.2250  2.579052E-03  3.084848E-01
    6.2750  1.845902E-03  3.096970E-01
    6.3250  1.135521E-03  3.104545E-01
    6.3750  6.706673E-04  3.109091E-01
    6.4250  1.760719E-03  3.121212E-01
    6.4750  1.083520E-03  3.128788E-01
    6.5250  1.707164E-03  3.140909E-01
    6.5750  8.406494E-04  3.146970E-01
    6.6250  2.484025E-03  3.165152E-01
    6.6750  4.893901E-03  3.201515E-01
    6.7250  1.124993E-02  3.286364E-01
    6.7750  1.167831E-02  3.375758E-01
    6.8250  1.326326E-02  3.478788E-01
    6.8750  1.556991E-02  3.601515E-01
    6.9250  1.269351E-02  3.703030E-01
    6.9750  1.288568E-02  3.807576E-01
    7.0250  8.468605E-03  3.877273E-01
    7.0750  7.441794E-03  3.939394E-01
    7.1250  3.758342E-03  3.971212E-01
    7.1750  8.824151E-03  4.046970E-01
    7.2250  4.873367E-03  4.089394E-01
    7.2750  4.634945E-03  4.130303E-01
    7.3250  6.265176E-03  4.186364E-01
    7.3750  4.176022E-03  4.224242E-01
    7.4250  7.745542E-03  4.295455E-01
    7.4750  8.455277E-03  4.374242E-01
    7.5250  4.813436E-03  4.419697E-01
    7.5750  4.591765E-03  4.463636E-01
    7.6250  5.313078E-03  4.515152E-01
    7.6750  7.557642E-03  4.589394E-01
    7.7250  6.546640E-03  4.654545E-01
    7.7750  4.659163E-03  4.701515E-01
    7.8250  1.632191E-03  4.718182E-01
    7.8750  2.197542E-03  4.740909E-01
    7.9250  2.893200E-03  4.771212E-01
    7.9750  2.714184E-03  4.800000E-01

g(r)  :N       HW      

        r      g(r)         n(r)

    2.3750  0.000000E+00  0.000000E+00
    2.4250  0.000000E+00  0.000000E+00
    2.4750  7.415720E-04  1.515152E-04
    2.5250  4.274967E-03  1.060606E-03
    2.5750  8.221133E-03  2.878788E-03
    2.6250  1.648112E-02  6.666667E-03
    2.6750  3.174156E-02  1.424242E-02
    2.7250  4.588118E-02  2.560606E-02
    2.7750  5.427110E-02  3.954545E-02
    2.8250  5.692071E-02  5.469697E-02
    2.8750  7.089598E-02  7.424242E-02
    2.9250  7.751916E-02  9.636364E-02
    2.9750  6.415705E-02  1.153030E-01
    3.0250  7.992520E-02  1.396970E-01
    3.0750  6.533676E-02  1.603030E-01
    3.1250  5.907625E-02  1.795455E-01
    3.1750  7.029860E-02  2.031818E-01
    3.2250  6.289453E-02  2.250000E-01
    3.2750  6.395352E-02  2.478788E-01
    3.3250  5.382677E-02  2.677273E-01
    3.3750  6.979126E-02  2.942424E-01
    3.4250  7.318995E-02  3.228788E-01
    3.4750  6.583236E-02  3.493939E-01
    3.5250  5.191362E-02  3.709091E-01
    3.5750  5.580319E-02  3.946970E-01
    3.6250  4.736049E-02  4.154545E-01
    3.6750  3.968982E-02  4.333333E-01
    3.7250  4.223273E-02  4.528788E-01
    3.7750  3.187706E-02  4.680303E-01
    3.8250  3.291208E-02  4.840909E-01
    3.8750  3.418594E-02  5.012121E-01
    3.9250  2.683334E-02  5.150000E-01
    3.9750  2.616254E-02  5.287879E-01
    4.0250  2.916181E-02  5.445455E-01
    4.0750  2.380001E-02  5.577273E-01
    4.1250  2.215865E-02  5.703030E-01
    4.1750  2.137048E-02  5.827273E-01
    4.2250  2.824769E-02  5.995455E-01
    4.2750  3.231355E-02  6.192424E-01
    4.3250  2.428519E-02  6.343939E-01
    4.3750  3.085326E-02  6.540909E-01
    4.4250  2.923196E-02  6.731818E-01
    4.4750  2.880923E-02  6.924242E-01
    4.5250  4.148762E-02  7.207576E-01
    4.5750  5.925086E-02  7.621212E-01
    4.6250  7.050646E-02  8.124242E-01
    4.6750  5.466469E-02  8.522727E-01
    4.7250  6.918147E-02  9.037879E-01
    4.7750  7.650662E-02  9.619697E-01
    4.8250  6.283127E-02  1.010758E+00
    4.8750  5.046257E-02  1.050758E+00
    4.9250  4.738303E-02  1.089091E+00
    4.9750  5.102388E-02  1.131212E+00
    5.0250  5.684992E-02  1.179091E+00
    5.0750  5.132582E-02  1.223182E+00
    5.1250  3.856845E-02  1.256970E+00
    5.1750  3.562162E-02  1.288788E+00
    5.2250  3.394476E-02  1.319697E+00
    5.2750  2.791685E-02  1.345606E+00
    5.3250  2.835629E-02  1.372424E+00
    5.3750  2.358575E-02  1.395152E+00
    5.4250  2.377041E-02  1.418485E+00
    5.4750  2.788464E-02  1.446364E+00
    5.5250  3.125146E-02  1.478182E+00
    5.5750  2.426241E-02  1.503333E+00
    5.6250  2.857088E-02  1.533485E+00
    5.6750  2.680017E-02  1.562273E+00
    5.7250  2.841310E-02  1.593333E+00
    5.7750  2.724218E-02  1.623636E+00
    5.8250  2.891863E-02  1.656364E+00
    5.8750  2.605946E-02  1.686364E+00
    5.9250  2.795072E-02  1.719091E+00
    5.9750  2.710315E-02  1.751364E+00
    6.0250  2.890772E-02  1.786364E+00
    6.0750  3.015710E-02  1.823485E+00
    6.1250  2.700280E-02  1.857273E+00
    6.1750  2.632901E-02  1.890758E+00
    6.2250  2.743174E-02  1.926212E+00
    6.2750  2.042030E-02  1.953030E+00
    6.3250  1.896320E-02  1.978333E+00
    6.3750  1.844335E-02  2.003333E+00
    6.4250  2.046836E-02  2.031515E+00
    6.4750  1.993676E-02  2.059394E+00
    6.5250  1.568457E-02  2.081667E+00
    6.5750  1.712823E-02  2.106364E+00
    6.6250  1.966520E-02  2.135152E+00
    6.6750  1.916778E-02  2.163636E+00
    6.7250  1.868293E-02  2.191818E+00
    6.7750  1.811128E-02  2.219545E+00
    6.8250  1.930974E-02  2.249545E+00
    6.8750  1.989489E-02  2.280909E+00
    6.9250  1.837718E-02  2.310303E+00
    6.9750  1.867490E-02  2.340606E+00
    7.0250  2.061921E-02  2.374545E+00
    7.0750  2.250689E-02  2.412121E+00
    7.1250  1.959707E-02  2.445303E+00
    7.1750  1.941313E-02  2.478636E+00
    7.2250  1.531630E-02  2.505303E+00
    7.2750  1.227402E-02  2.526970E+00
    7.3250  1.659425E-02  2.556667E+00
    7.3750  1.403143E-02  2.582121E+00
    7.4250  1.384310E-02  2.607576E+00
    7.4750  1.243901E-02  2.630758E+00
    7.5250  1.147202E-02  2.652424E+00
    7.5750  1.250860E-02  2.676364E+00
    7.6250  1.492350E-02  2.705303E+00
    7.6750  1.326443E-02  2.731364E+00
    7.7250  1.560536E-02  2.762424E+00
    7.7750  1.600648E-02  2.794697E+00
    7.8250  1.595096E-02  2.827273E+00
    7.8750  1.333175E-02  2.854848E+00
    7.9250  1.424901E-02  2.884697E+00
    7.9750  1.442803E-02  2.915303E+00

g(r)  :H       H       

        r      g(r)         n(r)

    2.8750  0.000000E+00  0.000000E+00
    2.9250  0.000000E+00  0.000000E+00
    2.9750  1.163692E-01  3.030303E-04
    3.0250  5.627709E-01  1.818182E-03
    3.0750  7.624661E-01  3.939394E-03
    3.1250  1.371060E+00  7.878788E-03
    3.1750  1.430388E+00  1.212121E-02
    3.2250  2.079569E+00  1.848485E-02
    3.2750  3.841061E+00  3.060606E-02
    3.3250  4.378533E+00  4.484848E-02
    3.3750  5.153967E+00  6.212121E-02
    3.4250  7.023982E+00  8.636364E-02
    3.4750  5.373357E+00  1.054545E-01
    3.5250  6.548229E+00  1.293939E-01
    3.5750  5.318719E+00  1.493939E-01
    3.6250  4.781115E+00  1.678788E-01
    3.6750  6.710943E+00  1.945455E-01
    3.7250  7.793858E+00  2.263636E-01
    3.7750  1.091337E+01  2.721212E-01
    3.8250  9.785162E+00  3.142424E-01
    3.8750  1.234654E+01  3.687879E-01
    3.9250  1.597846E+01  4.412121E-01
    3.9750  2.053302E+01  5.366667E-01
    4.0250  2.511204E+01  6.563636E-01
    4.0750  2.611221E+01  7.839394E-01
    4.1250  2.972012E+01  9.327273E-01
    4.1750  3.840763E+01  1.129697E+00
    4.2250  5.700602E+01  1.429091E+00
    4.2750  5.990711E+01  1.751212E+00
    4.3250  6.431141E+01  2.105152E+00
    4.3750  6.198890E+01  2.454242E+00
    4.4250  5.675610E+01  2.781212E+00
    4.4750  5.266616E+01  3.091515E+00
    4.5250  4.512042E+01  3.363333E+00
    4.5750  4.236809E+01  3.624242E+00
    4.6250  4.786091E+01  3.925455E+00
    4.6750  4.995291E+01  4.246667E+00
    4.7250  5.231517E+01  4.590303E+00
    4.7750  4.937325E+01  4.921515E+00
    4.8250  5.446052E+01  5.294545E+00
    4.8750  5.720621E+01  5.694545E+00
    4.9250  6.114607E+01  6.130909E+00
    4.9750  6.524970E+01  6.606061E+00
    5.0250  7.117738E+01  7.134848E+00
    5.0750  6.614274E+01  7.636061E+00
    5.1250  5.885885E+01  8.090909E+00
    5.1750  5.188122E+01  8.499697E+00
    5.2250  4.700720E+01  8.877273E+00
    5.2750  4.848924E+01  9.274242E+00
    5.3250  4.765557E+01  9.671818E+00
    5.3750  4.645224E+01  1.006667E+01
    5.4250  4.675480E+01  1.047152E+01
    5.4750  4.559550E+01  1.087364E+01
    5.5250  4.673094E+01  1.129333E+01
    5.5750  4.351053E+01  1.169121E+01
    5.6250  4.176390E+01  1.208000E+01
    5.6750  3.978397E+01  1.245697E+01
    5.7250  3.805508E+01  1.282394E+01
    5.7750  3.610190E+01  1.317818E+01
    5.8250  3.715431E+01  1.354909E+01
    5.8750  3.858357E+01  1.394091E+01
    5.9250  3.206736E+01  1.427212E+01
    5.9750  2.971537E+01  1.458424E+01
    6.0250  3.311132E+01  1.493788E+01
    6.0750  3.332204E+01  1.529970E+01
    6.1250  3.415294E+01  1.567667E+01
    6.1750  3.352106E+01  1.605273E+01
    6.2250  2.944971E+01  1.638848E+01
    6.2750  3.185956E+01  1.675758E+01
    6.3250  3.491071E+01  1.716848E+01
    6.3750  3.446661E+01  1.758061E+01
    6.4250  3.188634E+01  1.796788E+01
    6.4750  3.191168E+01  1.836152E+01
    6.5250  3.084390E+01  1.874788E+01
    6.5750  3.078160E+01  1.913939E+01
    6.6250  2.644675E+01  1.948091E+01
    6.6750  2.730031E+01  1.983879E+01
    6.7250  2.623543E+01  2.018788E+01
    6.7750  2.721839E+01  2.055545E+01
    6.8250  2.536170E+01  2.090303E+01
    6.8750  2.627981E+01  2.126848E+01
    6.9250  2.678226E+01  2.164636E+01
    6.9750  2.633616E+01  2.202333E+01
    7.0250  2.437646E+01  2.237727E+01
    7.0750  2.689324E+01  2.277333E+01
    7.1250  2.623308E+01  2.316515E+01
    7.1750  2.790943E+01  2.358788E+01
    7.2250  2.349939E+01  2.394879E+01
    7.2750  2.372238E+01  2.431818E+01
    7.3250  2.178719E+01  2.466212E+01
    7.3750  2.334854E+01  2.503576E+01
    7.4250  2.396925E+01  2.542455E+01
    7.4750  2.095843E+01  2.576909E+01
    7.5250  1.968045E+01  2.609697E+01
    7.5750  1.925995E+01  2.642212E+01
    7.6250  1.998251E+01  2.676394E+01
    7.6750  1.883127E+01  2.709030E+01
    7.7250  2.067667E+01  2.745333E+01
    7.7750  2.119534E+01  2.783030E+01
    7.8250  2.107673E+01  2.821000E+01
    7.8750  1.956433E+01  2.856697E+01
    7.9250  1.938384E+01  2.892515E+01
    7.9750  1.943304E+01  2.928879E+01

g(r)  :H       O2      

        r      g(r)         n(r)

    2.6250  0.000000E+00  0.000000E+00
    2.6750  0.000000E+00  0.000000E+00
    2.7250  2.669979E+00  1.060606E-03
    2.7750  4.045851E+00  2.727273E-03
    2.8250  4.613708E+00  4.696970E-03
    2.8750  2.055983E+00  5.606061E-03
    2.9250  1.324197E+00  6.212121E-03
    2.9750  1.920092E+00  7.121212E-03
    3.0250  5.880956E+00  1.000000E-02
    3.0750  5.391724E+00  1.272727E-02
    3.1250  6.090668E+00  1.590909E-02
    3.1750  5.338413E+00  1.878788E-02
    3.2250  8.442062E+00  2.348485E-02
    3.2750  1.135514E+01  3.000000E-02
    3.3250  1.152858E+01  3.681818E-02
    3.3750  7.211033E+00  4.121212E-02
    3.4250  6.519133E+00  4.530303E-02
    3.4750  6.567437E+00  4.954545E-02
    3.5250  5.926562E+00  5.348485E-02
    3.5750  7.313239E+00  5.848485E-02
    3.6250  4.741926E+00  6.181818E-02
    3.6750  6.291509E+00  6.636364E-02
    3.7250  4.898997E+00  7.000000E-02
    3.7750  5.565097E+00  7.424242E-02
    3.8250  6.194923E+00  7.909091E-02
    3.8750  5.470204E+00  8.348485E-02
    3.9250  4.964020E+00  8.757576E-02
    3.9750  7.887287E+00  9.424242E-02
    4.0250  8.217041E+00  1.013636E-01
    4.0750  8.016636E+00  1.084848E-01
    4.1250  5.493077E+00  1.134848E-01
    4.1750  7.637209E+00  1.206061E-01
    4.2250  8.885554E+00  1.290909E-01
    4.2750  7.749038E+00  1.366667E-01
    4.3250  7.722325E+00  1.443939E-01
    4.3750  6.067056E+00  1.506061E-01
    4.4250  6.653982E+00  1.575758E-01
    4.4750  6.647560E+00  1.646970E-01
    4.5250  9.406375E+00  1.750000E-01
    4.5750  1.244963E+01  1.889394E-01
    4.6250  1.019572E+01  2.006061E-01
    4.6750  1.192272E+01  2.145455E-01
    4.7250  9.388128E+00  2.257576E-01
    4.7750  7.453418E+00  2.348485E-01
    4.8250  9.003019E+00  2.460606E-01
    4.8750  8.580931E+00  2.569697E-01
    4.9250  8.641129E+00  2.681818E-01
    4.9750  7.323946E+00  2.778788E-01
    5.0250  7.291093E+00  2.877273E-01
    5.0750  9.787446E+00  3.012121E-01
    5.1250  1.089144E+01  3.165152E-01
    5.1750  9.412845E+00  3.300000E-01
    5.2250  9.026062E+00  3.431818E-01
    5.2750  5.394891E+00  3.512121E-01
    5.3250  4.494952E+00  3.580303E-01
    5.3750  5.980324E+00  3.672727E-01
    5.4250  6.736750E+00  3.778788E-01
    5.4750  5.291414E+00  3.863636E-01
    5.5250  4.082631E+00  3.930303E-01
    5.5750  5.194421E+00  4.016667E-01
    5.6250  4.744418E+00  4.096970E-01
    5.6750  3.957610E+00  4.165152E-01
    5.7250  5.098627E+00  4.254545E-01
    5.7750  7.133909E+00  4.381818E-01
    5.8250  5.676353E+00  4.484848E-01
    5.8750  5.908389E+00  4.593939E-01
    5.9250  6.535227E+00  4.716667E-01
    5.9750  5.950287E+00  4.830303E-01
    6.0250  6.632195E+00  4.959091E-01
    6.0750  6.216486E+00  5.081818E-01
    6.1250  6.719398E+00  5.216667E-01
    6.1750  5.496806E+00  5.328788E-01
    6.2250  4.458654E+00  5.421212E-01
    6.2750  6.042331E+00  5.548485E-01
    6.3250  7.079974E+00  5.700000E-01
    6.3750  7.596593E+00  5.865152E-01
    6.4250  9.194144E+00  6.068182E-01
    6.4750  7.296205E+00  6.231818E-01
    6.5250  6.519554E+00  6.380303E-01
    6.5750  7.206992E+00  6.546970E-01
    6.6250  5.098099E+00  6.666667E-01
    6.6750  5.848416E+00  6.806061E-01
    6.7250  6.513310E+00  6.963636E-01
    6.7750  7.034598E+00  7.136364E-01
    6.8250  9.668183E+00  7.377273E-01
    6.8750  7.071144E+00  7.556061E-01
    6.9250  7.500967E+00  7.748485E-01
    6.9750  8.499973E+00  7.969697E-01
    7.0250  6.829791E+00  8.150000E-01
    7.0750  7.356032E+00  8.346970E-01
    7.1250  7.197359E+00  8.542424E-01
    7.1750  7.702602E+00  8.754545E-01
    7.2250  6.999504E+00  8.950000E-01
    7.2750  7.331753E+00  9.157576E-01
    7.3250  8.076616E+00  9.389394E-01
    7.3750  8.019550E+00  9.622727E-01
    7.4250  7.757778E+00  9.851515E-01
    7.4750  7.806416E+00  1.008485E+00
    7.5250  6.752648E+00  1.028939E+00
    7.5750  8.638258E+00  1.055455E+00
    7.6250  8.525341E+00  1.081970E+00
    7.6750  8.703125E+00  1.109394E+00
    7.7250  6.360061E+00  1.129697E+00
    7.7750  6.887633E+00  1.151970E+00
    7.8250  6.753636E+00  1.174091E+00
    7.8750  7.261887E+00  1.198182E+00
    7.9250  7.170544E+00  1.222273E+00
    7.9750  6.279301E+00  1.243636E+00

g(r)  :H       OH      

        r      g(r)         n(r)

    4.3750  0.000000E+00  0.000000E+00
    4.4250  0.000000E+00  0.000000E+00
    4.4750  2.545874E+00  1.363636E-03
    4.5250  3.873213E+00  3.484848E-03
    4.5750  3.518372E+00  5.454545E-03
    4.6250  2.648240E+00  6.969697E-03
    4.6750  5.702172E+00  1.030303E-02
    4.7250  2.029866E+00  1.151515E-02
    4.7750  4.472051E+00  1.424242E-02
    4.8250  9.732994E-01  1.484848E-02
    4.8750  2.860310E+00  1.666667E-02
    4.9250  2.335440E+00  1.818182E-02
    4.9750  3.433100E+00  2.045455E-02
    5.0250  1.794730E+00  2.166667E-02
    5.0750  1.759541E+00  2.287879E-02
    5.1250  2.156720E+00  2.439394E-02
    5.1750  6.345738E-01  2.484848E-02
    5.2250  4.149914E-01  2.515152E-02
    5.2750  0.000000E+00  2.515152E-02
    5.3250  1.198654E+00  2.606061E-02
    5.3750  7.843048E-01  2.666667E-02
    5.4250  1.154871E+00  2.757576E-02
    5.4750  9.448953E-01  2.833333E-02
    5.5250  2.041315E+00  3.000000E-02
    5.5750  1.275823E+00  3.106061E-02
    5.6250  1.074208E+00  3.196970E-02
    5.6750  1.934831E+00  3.363636E-02
    5.7250  1.382679E+00  3.484848E-02
    5.7750  1.868405E+00  3.651515E-02
    5.8250  1.001709E+00  3.742424E-02
    5.8750  4.923658E-01  3.787879E-02
    5.9250  4.840909E-01  3.833333E-02
    5.9750  1.269394E+00  3.954545E-02
    6.0250  6.242066E-01  4.015152E-02
    6.0750  3.069870E-01  4.045455E-02
    6.1250  3.019954E-01  4.075758E-02
    6.1750  5.942493E-01  4.136364E-02
    6.2250  2.046595E+00  4.348485E-02
    6.2750  2.014110E+00  4.560606E-02
    6.3250  2.123992E+00  4.787879E-02
    6.3750  2.230192E+00  5.030303E-02
    6.4250  2.744521E+00  5.333333E-02
    6.4750  2.567183E+00  5.621212E-02
    6.5250  2.661042E+00  5.924242E-02
    6.5750  1.179326E+00  6.060606E-02
    6.6250  2.323184E+00  6.333333E-02
    6.6750  3.305626E+00  6.727273E-02
    6.7250  3.507167E+00  7.151515E-02
    6.7750  5.800458E+00  7.863636E-02
    6.8250  5.959006E+00  8.606061E-02
    6.8750  3.475647E+00  9.045455E-02
    6.9250  3.543764E+00  9.500000E-02
    6.9750  2.445198E+00  9.818182E-02
    7.0250  2.984447E+00  1.021212E-01
    7.0750  1.697546E+00  1.043939E-01
    7.1250  3.682370E+00  1.093939E-01
    7.1750  3.301115E+00  1.139394E-01
    7.2250  4.340777E+00  1.200000E-01
    7.2750  3.960217E+00  1.256061E-01
    7.3250  4.645374E+00  1.322727E-01
    7.3750  4.478450E+00  1.387879E-01
    7.4250  5.034849E+00  1.462121E-01
    7.4750  3.446989E+00  1.513636E-01
    7.5250  2.801099E+00  1.556061E-01
    7.5750  2.764243E+00  1.598485E-01
    7.6250  1.851217E+00  1.627273E-01
    7.6750  2.885014E+00  1.672727E-01
    7.7250  3.037641E+00  1.721212E-01
    7.7750  4.498046E+00  1.793939E-01
    7.8250  2.867982E+00  1.840909E-01
    7.8750  2.831679E+00  1.887879E-01
    7.9250  2.254888E+00  1.925758E-01
    7.9750  2.048566E+00  1.960606E-01

g(r)  :H       HO      

        r      g(r)         n(r)

    1.3750  0.000000E+00  0.000000E+00
    1.4250  0.000000E+00  0.000000E+00
    1.4750  2.603511E+00  1.515152E-04
    1.5250  7.306807E+00  6.060606E-04
    1.5750  1.370057E+01  1.515152E-03
    1.6250  4.075657E+01  4.393939E-03
    1.6750  5.047346E+01  8.181818E-03
    1.7250  6.281890E+01  1.318182E-02
    1.7750  4.314900E+01  1.681818E-02
    1.8250  7.143012E+01  2.318182E-02
    1.8750  1.176196E+02  3.424242E-02
    1.9250  9.630296E+01  4.378788E-02
    1.9750  1.248895E+02  5.681818E-02
    2.0250  1.920117E+02  7.787879E-02
    2.0750  2.447038E+02  1.060606E-01
    2.1250  2.772294E+02  1.395455E-01
    2.1750  5.005225E+02  2.028788E-01
    2.2250  5.480778E+02  2.754545E-01
    2.2750  6.720059E+02  3.684848E-01
    2.3250  7.639235E+02  4.789394E-01
    2.3750  8.857482E+02  6.125758E-01
    2.4250  8.881310E+02  7.522727E-01
    2.4750  9.321382E+02  9.050000E-01
    2.5250  1.035080E+03  1.081515E+00
    2.5750  1.178097E+03  1.290455E+00
    2.6250  1.201879E+03  1.511970E+00
    2.6750  1.274532E+03  1.755909E+00
    2.7250  1.315155E+03  2.017121E+00
    2.7750  1.384417E+03  2.302273E+00
    2.8250  1.423861E+03  2.606212E+00
    2.8750  1.404237E+03  2.916667E+00
    2.9250  1.429471E+03  3.243788E+00
    2.9750  1.518153E+03  3.603182E+00
    3.0250  1.523477E+03  3.976061E+00
    3.0750  1.588162E+03  4.377727E+00
    3.1250  1.624178E+03  4.801970E+00
    3.1750  1.687500E+03  5.256970E+00
    3.2250  1.784815E+03  5.753485E+00
    3.2750  1.831082E+03  6.278788E+00
    3.3250  1.940389E+03  6.852576E+00
    3.3750  1.899734E+03  7.431364E+00
    3.4250  1.972642E+03  8.050303E+00
    3.4750  2.041535E+03  8.709697E+00
    3.5250  2.066546E+03  9.396515E+00
    3.5750  2.047707E+03  1.009652E+01
    3.6250  2.057134E+03  1.081955E+01
    3.6750  2.133241E+03  1.159015E+01
    3.7250  2.146577E+03  1.238682E+01
    3.7750  2.192648E+03  1.322258E+01
    3.8250  2.194939E+03  1.408152E+01
    3.8750  2.165069E+03  1.495106E+01
    3.9250  2.156591E+03  1.583970E+01
    3.9750  2.167928E+03  1.675591E+01
    4.0250  2.196922E+03  1.770788E+01
    4.0750  2.251140E+03  1.870773E+01
    4.1250  2.313418E+03  1.976061E+01
    4.1750  2.271338E+03  2.081955E+01
    4.2250  2.308657E+03  2.192182E+01
    4.2750  2.281627E+03  2.303712E+01
    4.3250  2.367271E+03  2.422152E+01
    4.3750  2.410841E+03  2.545576E+01
    4.4250  2.469206E+03  2.674894E+01
    4.4750  2.576424E+03  2.812894E+01
    4.5250  2.551064E+03  2.952606E+01
    4.5750  2.509141E+03  3.093076E+01
    4.6250  2.545488E+03  3.238712E+01
    4.6750  2.546279E+03  3.387561E+01
    4.7250  2.595437E+03  3.542545E+01
    4.7750  2.654162E+03  3.704409E+01
    4.8250  2.617202E+03  3.867379E+01
    4.8750  2.688215E+03  4.038258E+01
    4.9250  2.653294E+03  4.210394E+01
    4.9750  2.721075E+03  4.390530E+01
    5.0250  2.758276E+03  4.576818E+01
    5.0750  2.805148E+03  4.770061E+01
    5.1250  2.816245E+03  4.967909E+01
    5.1750  2.928770E+03  5.177697E+01
    5.2250  2.935026E+03  5.392015E+01
    5.2750  2.942760E+03  5.611030E+01
    5.3250  2.931708E+03  5.833379E+01
    5.3750  2.958202E+03  6.061970E+01
    5.4250  2.976296E+03  6.296258E+01
    5.4750  3.008736E+03  6.537485E+01
    5.5250  3.045272E+03  6.786121E+01
    5.5750  3.064891E+03  7.040909E+01
    5.6250  3.102670E+03  7.303485E+01
    5.6750  3.119652E+03  7.572212E+01
    5.7250  3.086138E+03  7.842758E+01
    5.7750  3.121085E+03  8.121167E+01
    5.8250  3.126502E+03  8.404909E+01
    5.8750  3.188068E+03  8.699227E+01
    5.9250  3.176443E+03  8.997485E+01
    5.9750  3.260122E+03  9.308788E+01
    6.0250  3.243378E+03  9.623697E+01
    6.0750  3.242703E+03  9.943788E+01
    6.1250  3.271365E+03  1.027205E+02
    6.1750  3.253663E+03  1.060388E+02
    6.2250  3.242099E+03  1.093991E+02
    6.2750  3.248904E+03  1.128208E+02
    6.3250  3.232858E+03  1.162800E+02
    6.3750  3.274898E+03  1.198398E+02
    6.4250  3.280251E+03  1.234617E+02
    6.4750  3.240326E+03  1.270953E+02
    6.5250  3.306744E+03  1.308609E+02
    6.5750  3.301196E+03  1.346780E+02
    6.6250  3.385008E+03  1.386518E+02
    6.6750  3.389665E+03  1.426914E+02
    6.7250  3.385919E+03  1.467871E+02
    6.7750  3.441029E+03  1.510117E+02
    6.8250  3.495139E+03  1.553662E+02
    6.8750  3.567572E+03  1.598764E+02
    6.9250  3.512343E+03  1.643815E+02
    6.9750  3.532961E+03  1.689788E+02
    7.0250  3.537832E+03  1.736486E+02
    7.0750  3.562470E+03  1.784182E+02
    7.1250  3.585289E+03  1.832864E+02
    7.1750  3.647072E+03  1.883082E+02
    7.2250  3.663291E+03  1.934229E+02
    7.2750  3.670907E+03  1.986194E+02
    7.3250  3.656543E+03  2.038670E+02
    7.3750  3.634627E+03  2.091545E+02
    7.4250  3.664651E+03  2.145583E+02
    7.4750  3.720518E+03  2.201186E+02
    7.5250  3.772580E+03  2.258324E+02
    7.5750  3.751867E+03  2.315906E+02
    7.6250  3.758068E+03  2.374347E+02
    7.6750  3.787062E+03  2.434014E+02
    7.7250  3.813948E+03  2.494889E+02
    7.7750  3.843018E+03  2.557026E+02
    7.8250  3.867336E+03  2.620362E+02
    7.8750  3.852911E+03  2.684271E+02
    7.9250  3.876513E+03  2.749391E+02
    7.9750  3.924073E+03  2.816144E+02

g(r)  :H       H3      

        r      g(r)         n(r)

    6.4250  0.000000E+00  0.000000E+00
    6.4750  0.000000E+00  0.000000E+00
    6.5250  6.652606E-02  3.030303E-04
    6.5750  3.275906E-02  4.545455E-04
    6.6250  3.226645E-02  6.060606E-04
    6.6750  6.356974E-02  9.090909E-04
    6.7250  9.394197E-02  1.363636E-03
    6.7750  3.085350E-01  2.878788E-03
    6.8250  1.520154E-01  3.636364E-03
    6.8750  1.797748E-01  4.545455E-03
    6.9250  7.973469E-01  8.636364E-03
    6.9750  8.441754E-01  1.303030E-02
    7.0250  3.730558E-01  1.500000E-02
    7.0750  2.263395E-01  1.621212E-02
    7.1250  2.231739E-01  1.742424E-02
    7.1750  5.501858E-02  1.772727E-02
    7.2250  8.138958E-02  1.818182E-02
    7.2750  2.675822E-02  1.833333E-02
    7.3250  2.639417E-02  1.848485E-02
    7.3750  2.603750E-02  1.863636E-02
    7.4250  2.568801E-02  1.878788E-02
    7.4750  0.000000E+00  1.878788E-02
    7.5250  0.000000E+00  1.878788E-02
    7.5750  2.468074E-02  1.893939E-02
    7.6250  0.000000E+00  1.893939E-02
    7.6750  2.404178E-02  1.909091E-02
    7.7250  0.000000E+00  1.909091E-02
    7.7750  0.000000E+00  1.909091E-02
    7.8250  2.312889E-02  1.924242E-02
    7.8750  2.283612E-02  1.939394E-02
    7.9250  2.254888E-02  1.954545E-02
    7.9750  0.000000E+00  1.954545E-02

g(r)  :H       NB      

        r      g(r)         n(r)

    1.3250  0.000000E+00  0.000000E+00
    1.3750  0.000000E+00  0.000000E+00
    1.4250  5.578799E+00  1.515152E-04
    1.4750  0.000000E+00  1.515152E-04
    1.5250  1.461361E+01  6.060606E-04
    1.5750  8.220342E+01  3.333333E-03
    1.6250  2.831509E+02  1.333333E-02
    1.6750  7.389315E+02  4.106061E-02
    1.7250  1.903603E+03  1.168182E-01
    1.7750  4.476709E+03  3.054545E-01
    1.8250  9.806335E+03  7.422727E-01
    1.8750  1.899314E+04  1.635303E+00
    1.9250  3.498396E+04  3.369091E+00
    1.9750  5.735043E+04  6.360909E+00
    2.0250  8.413151E+04  1.097485E+01
    2.0750  1.134163E+05  1.750576E+01
    2.1250  1.441443E+05  2.621091E+01
    2.1750  1.715307E+05  3.706318E+01
    2.2250  1.948891E+05  4.996667E+01
    2.2750  2.157795E+05  6.490258E+01
    2.3250  2.298540E+05  8.151970E+01
    2.3750  2.332972E+05  9.911894E+01
    2.4250  2.326306E+05  1.174145E+02
    2.4750  2.270311E+05  1.360136E+02
    2.5250  2.119879E+05  1.540891E+02
    2.5750  1.943681E+05  1.713250E+02
    2.6250  1.737101E+05  1.873330E+02
    2.6750  1.565537E+05  2.023148E+02
    2.7250  1.388786E+05  2.161067E+02
    2.7750  1.265322E+05  2.291377E+02
    2.8250  1.172322E+05  2.416500E+02
    2.8750  1.121786E+05  2.540505E+02
    2.9250  1.117980E+05  2.668424E+02
    2.9750  1.110261E+05  2.799841E+02
    3.0250  1.134269E+05  2.938650E+02
    3.0750  1.169453E+05  3.086535E+02
    3.1250  1.190302E+05  3.241991E+02
    3.1750  1.230015E+05  3.407815E+02
    3.2250  1.273270E+05  3.584920E+02
    3.2750  1.317059E+05  3.773839E+02
    3.3250  1.355731E+05  3.974289E+02
    3.3750  1.410458E+05  4.189150E+02
    3.4250  1.480278E+05  4.421377E+02
    3.4750  1.527698E+05  4.668092E+02
    3.5250  1.583021E+05  4.931152E+02
    3.5750  1.616314E+05  5.207417E+02
    3.6250  1.660588E+05  5.499244E+02
    3.6750  1.682274E+05  5.803094E+02
    3.7250  1.705692E+05  6.119614E+02
    3.7750  1.699334E+05  6.443476E+02
    3.8250  1.682951E+05  6.772768E+02
    3.8750  1.665266E+05  7.107174E+02
    3.9250  1.632538E+05  7.443523E+02
    3.9750  1.585854E+05  7.778630E+02
    4.0250  1.556133E+05  8.115782E+02
    4.0750  1.527261E+05  8.454950E+02
    4.1250  1.500655E+05  8.796438E+02
    4.1750  1.485713E+05  9.142771E+02
    4.2250  1.481273E+05  9.496389E+02
    4.2750  1.492180E+05  9.861092E+02
    4.3250  1.496817E+05  1.023554E+03
    4.3750  1.508915E+05  1.062178E+03
    4.4250  1.521546E+05  1.102022E+03
    4.4750  1.534839E+05  1.143127E+03
    4.5250  1.547044E+05  1.185490E+03
    4.5750  1.550103E+05  1.228880E+03
    4.6250  1.543802E+05  1.273043E+03
    4.6750  1.550783E+05  1.318370E+03
    4.7250  1.561033E+05  1.364978E+03
    4.7750  1.548805E+05  1.412205E+03
    4.8250  1.542577E+05  1.460232E+03
    4.8750  1.533265E+05  1.508964E+03
    4.9250  1.519157E+05  1.558243E+03
    4.9750  1.512486E+05  1.608306E+03
    5.0250  1.500296E+05  1.658970E+03
    5.0750  1.481890E+05  1.710012E+03
    5.1250  1.473553E+05  1.761773E+03
    5.1750  1.465493E+05  1.814259E+03
    5.2250  1.457491E+05  1.867473E+03
    5.2750  1.445183E+05  1.921252E+03
    5.3250  1.437250E+05  1.975754E+03
    5.3750  1.428239E+05  2.030937E+03
    5.4250  1.430470E+05  2.087239E+03
    5.4750  1.424324E+05  2.144337E+03
    5.5250  1.423966E+05  2.202468E+03
    5.5750  1.424511E+05  2.261678E+03
    5.6250  1.431951E+05  2.322271E+03
    5.6750  1.427512E+05  2.383754E+03
    5.7250  1.427940E+05  2.446344E+03
    5.7750  1.436508E+05  2.510414E+03
    5.8250  1.437930E+05  2.575663E+03
    5.8750  1.441634E+05  2.642208E+03
    5.9250  1.445963E+05  2.710093E+03
    5.9750  1.447478E+05  2.779202E+03
    6.0250  1.454252E+05  2.849800E+03
    6.0750  1.458038E+05  2.921763E+03
    6.1250  1.457219E+05  2.994873E+03
    6.1750  1.450967E+05  3.068864E+03
    6.2250  1.451735E+05  3.144097E+03
    6.2750  1.448796E+05  3.220389E+03
    6.3250  1.452037E+05  3.298075E+03
    6.3750  1.444301E+05  3.376573E+03
    6.4250  1.443072E+05  3.456240E+03
    6.4750  1.440117E+05  3.536986E+03
    6.5250  1.448496E+05  3.619461E+03
    6.5750  1.447644E+05  3.703155E+03
    6.6250  1.447777E+05  3.788135E+03
    6.6750  1.445800E+05  3.874285E+03
    6.7250  1.445000E+05  3.961682E+03
    6.7750  1.445430E+05  4.050409E+03
    6.8250  1.452375E+05  4.140884E+03
    6.8750  1.449414E+05  4.232502E+03
    6.9250  1.452608E+05  4.325662E+03
    6.9750  1.451586E+05  4.420106E+03
    7.0250  1.453770E+05  4.516053E+03
    7.0750  1.453566E+05  4.613357E+03
    7.1250  1.460075E+05  4.712483E+03
    7.1750  1.458318E+05  4.812884E+03
    7.2250  1.459107E+05  4.914745E+03
    7.2750  1.458803E+05  5.017998E+03
    7.3250  1.456880E+05  5.122538E+03
    7.3750  1.455380E+05  5.228401E+03
    7.4250  1.453364E+05  5.335555E+03
    7.4750  1.450937E+05  5.443976E+03
    7.5250  1.452362E+05  5.553961E+03
    7.5750  1.448917E+05  5.665147E+03
    7.6250  1.451315E+05  5.777992E+03
    7.6750  1.451220E+05  5.892315E+03
    7.7250  1.449128E+05  6.007965E+03
    7.7750  1.447910E+05  6.125019E+03
    7.8250  1.443552E+05  6.243226E+03
    7.8750  1.443460E+05  6.362941E+03
    7.9250  1.441595E+05  6.484024E+03
    7.9750  1.440480E+05  6.606546E+03

g(r)  :H       N3      

        r      g(r)         n(r)


g(r)  :H       OW      

        r      g(r)         n(r)

    2.3750  0.000000E+00  0.000000E+00
    2.4250  0.000000E+00  0.000000E+00
    2.4750  2.966288E-03  3.030303E-04
    2.5250  5.699957E-03  9.090909E-04
    2.5750  4.110566E-03  1.363636E-03
    2.6250  5.273959E-03  1.969697E-03
    2.6750  1.904494E-02  4.242424E-03
    2.7250  1.590548E-02  6.212121E-03
    2.7750  3.303458E-02  1.045455E-02
    2.8250  1.935304E-02  1.303030E-02
    2.8750  1.099162E-02  1.454545E-02
    2.9250  1.061906E-02  1.606061E-02
    2.9750  1.231815E-02  1.787879E-02
    3.0250  4.964298E-03  1.863636E-02
    3.0750  7.686678E-03  1.984848E-02
    3.1250  7.442677E-03  2.106061E-02
    3.1750  1.171643E-02  2.303030E-02
    3.2250  1.397656E-02  2.545455E-02
    3.2750  6.776531E-03  2.666667E-02
    3.3250  9.861393E-03  2.848485E-02
    3.3750  6.380916E-03  2.969697E-02
    3.4250  3.097987E-03  3.030303E-02
    3.4750  5.266589E-03  3.136364E-02
    3.5250  5.849422E-03  3.257576E-02
    3.5750  3.554343E-03  3.333333E-02
    3.6250  6.913940E-03  3.484848E-02
    3.6750  4.708962E-03  3.590909E-02
    3.7250  7.202481E-03  3.757576E-02
    3.7750  1.338837E-02  4.075758E-02
    3.8250  1.241965E-02  4.378788E-02
    3.8750  1.815183E-02  4.833333E-02
    3.9250  1.887180E-02  5.318182E-02
    3.9750  1.667503E-02  5.757576E-02
    4.0250  1.626332E-02  6.196970E-02
    4.0750  3.829886E-02  7.257576E-02
    4.1250  4.378337E-02  8.500000E-02
    4.1750  3.492249E-02  9.515152E-02
    4.2250  3.919049E-02  1.068182E-01
    4.2750  3.629060E-02  1.178788E-01
    4.3250  2.428519E-02  1.254545E-01
    4.3750  2.420794E-02  1.331818E-01
    4.4250  2.227197E-02  1.404545E-01
    4.4750  3.175821E-02  1.510606E-01
    4.5250  2.129846E-02  1.583333E-01
    4.5750  9.983661E-03  1.618182E-01
    4.6250  1.996267E-02  1.689394E-01
    4.6750  2.868337E-02  1.793939E-01
    4.7250  1.790579E-02  1.860606E-01
    4.7750  1.793124E-02  1.928788E-01
    4.8250  1.092718E-02  1.971212E-01
    4.8750  4.587507E-03  1.989394E-01
    4.9250  8.615097E-03  2.024242E-01
    4.9750  8.442800E-03  2.059091E-01
    5.0250  5.037335E-03  2.080303E-01
    5.0750  7.760605E-03  2.113636E-01
    5.1250  8.301729E-03  2.150000E-01
    5.1750  1.221313E-02  2.204545E-01
    5.2250  2.296263E-02  2.309091E-01
    5.2750  3.003919E-02  2.448485E-01
    5.3250  2.178788E-02  2.551515E-01
    5.3750  2.452918E-02  2.669697E-01
    5.4250  2.562265E-02  2.795455E-01
    5.4750  1.727635E-02  2.881818E-01
    5.5250  1.726271E-02  2.969697E-01
    5.5750  2.280082E-02  3.087879E-01
    5.6250  2.613016E-02  3.225758E-01
    5.6750  2.736439E-02  3.372727E-01
    5.7250  1.774086E-02  3.469697E-01
    5.7750  1.498320E-02  3.553030E-01
    5.8250  2.142121E-02  3.674242E-01
    5.8750  1.842588E-02  3.780303E-01
    5.9250  2.018663E-02  3.898485E-01
    5.9750  1.577836E-02  3.992424E-01
    6.0250  1.576785E-02  4.087879E-01
    6.0750  1.674027E-02  4.190909E-01
    6.1250  1.549936E-02  4.287879E-01
    6.1750  1.810864E-02  4.403030E-01
    6.2250  1.312972E-02  4.487879E-01
    6.2750  1.822829E-02  4.607576E-01
    6.3250  2.066648E-02  4.745455E-01
    6.3750  1.386046E-02  4.839394E-01
    6.4250  1.276521E-02  4.927273E-01
    6.4750  1.213542E-02  5.012121E-01
    6.5250  9.816195E-03  5.081818E-01
    6.5750  1.618250E-02  5.198485E-01
    6.6250  1.386914E-02  5.300000E-01
    6.6750  9.583890E-03  5.371212E-01
    6.7250  8.839234E-03  5.437879E-01
    6.7750  9.303060E-03  5.509091E-01
    6.8250  1.209297E-02  5.603030E-01
    6.8750  1.749213E-02  5.740909E-01
    6.9250  1.345134E-02  5.848485E-01
    6.9750  1.232543E-02  5.948485E-01
    7.0250  9.573205E-03  6.027273E-01
    7.0750  7.260287E-03  6.087879E-01
    7.1250  6.800809E-03  6.145455E-01
    7.1750  5.647457E-03  6.193939E-01
    7.2250  2.958830E-03  6.219697E-01
    7.2750  5.836597E-03  6.271212E-01
    7.3250  7.281151E-03  6.336364E-01
    7.3750  4.677145E-03  6.378788E-01
    7.4250  7.910341E-03  6.451515E-01
    7.4750  9.105683E-03  6.536364E-01
    7.5250  1.925374E-03  6.554545E-01
    7.5750  8.233510E-03  6.633333E-01
    7.6250  5.313078E-03  6.684848E-01
    7.6750  6.940691E-03  6.753030E-01
    7.7250  4.719671E-03  6.800000E-01
    7.7750  4.358572E-03  6.843939E-01
    7.8250  4.451430E-03  6.889394E-01
    7.8750  5.274101E-03  6.943939E-01
    7.9250  8.679601E-03  7.034848E-01
    7.9750  1.057103E-02  7.146970E-01

g(r)  :H       HW      

        r      g(r)         n(r)

    2.2750  0.000000E+00  0.000000E+00
    2.3250  0.000000E+00  0.000000E+00
    2.3750  8.053325E-04  1.515152E-04
    2.4250  0.000000E+00  1.515152E-04
    2.4750  2.966288E-03  7.575758E-04
    2.5250  3.562473E-03  1.515152E-03
    2.5750  1.986774E-02  5.909091E-03
    2.6250  4.416941E-02  1.606061E-02
    2.6750  1.168090E-01  4.393939E-02
    2.7250  1.871952E-01  9.030303E-02
    2.7750  2.336017E-01  1.503030E-01
    2.8250  2.276828E-01  2.109091E-01
    2.8750  1.918038E-01  2.637879E-01
    2.9250  1.635336E-01  3.104545E-01
    2.9750  1.139429E-01  3.440909E-01
    3.0250  9.084666E-02  3.718182E-01
    3.0750  6.629760E-02  3.927273E-01
    3.1250  6.140209E-02  4.127273E-01
    3.1750  5.002016E-02  4.295455E-01
    3.2250  6.071069E-02  4.506061E-01
    3.2750  5.209459E-02  4.692424E-01
    3.3250  4.108914E-02  4.843939E-01
    3.3750  3.908311E-02  4.992424E-01
    3.4250  4.840605E-02  5.181818E-01
    3.4750  5.153734E-02  5.389394E-01
    3.5250  6.251570E-02  5.648485E-01
    3.5750  6.397818E-02  5.921212E-01
    3.6250  7.812752E-02  6.263636E-01
    3.6750  7.702516E-02  6.610606E-01
    3.7250  7.038788E-02  6.936364E-01
    3.7750  7.172338E-02  7.277273E-01
    3.8250  8.072774E-02  7.671212E-01
    3.8750  8.349840E-02  8.089394E-01
    3.9250  8.167950E-02  8.509091E-01
    3.9750  8.308763E-02  8.946970E-01
    4.0250  8.019498E-02  9.380303E-01
    4.0750  7.358853E-02  9.787879E-01
    4.1250  9.237222E-02  1.031212E+00
    4.1750  8.626376E-02  1.081364E+00
    4.2250  8.983276E-02  1.134848E+00
    4.2750  1.001720E-01  1.195909E+00
    4.3250  1.032120E-01  1.260303E+00
    4.3750  1.072744E-01  1.328788E+00
    4.4250  1.074158E-01  1.398939E+00
    4.4750  1.077511E-01  1.470909E+00
    4.5250  1.160322E-01  1.550152E+00
    4.5750  1.126417E-01  1.628788E+00
    4.6250  1.306068E-01  1.721970E+00
    4.6750  1.444561E-01  1.827273E+00
    4.7250  1.322587E-01  1.925758E+00
    4.7750  1.438484E-01  2.035152E+00
    4.8250  1.391264E-01  2.143182E+00
    4.8750  1.460356E-01  2.258939E+00
    4.9250  1.621886E-01  2.390152E+00
    4.9750  1.605967E-01  2.522727E+00
    5.0250  1.408655E-01  2.641364E+00
    5.0750  1.426893E-01  2.763939E+00
    5.1250  1.288498E-01  2.876818E+00
    5.1750  1.360407E-01  2.998333E+00
    5.2250  1.407709E-01  3.126515E+00
    5.2750  1.402373E-01  3.256667E+00
    5.3250  1.422621E-01  3.391212E+00
    5.3750  1.520495E-01  3.537727E+00
    5.4250  1.529641E-01  3.687879E+00
    5.4750  1.636707E-01  3.851515E+00
    5.5250  1.593824E-01  4.013788E+00
    5.5750  1.717369E-01  4.191818E+00
    5.6250  1.748710E-01  4.376364E+00
    5.6750  1.595315E-01  4.547727E+00
    5.7250  1.593906E-01  4.721970E+00
    5.7750  1.629082E-01  4.903182E+00
    5.8250  1.569104E-01  5.080758E+00
    5.8750  1.692548E-01  5.275606E+00
    5.9250  1.759860E-01  5.481667E+00
    5.9750  1.736892E-01  5.688485E+00
    6.0250  1.770755E-01  5.902879E+00
    6.0750  1.776192E-01  6.121515E+00
    6.1250  1.753366E-01  6.340909E+00
    6.1750  1.816821E-01  6.571970E+00
    6.2250  1.938978E-01  6.822576E+00
    6.2750  1.849363E-01  7.065455E+00
    6.3250  2.017821E-01  7.334697E+00
    6.3750  2.127133E-01  7.623030E+00
    6.4250  2.112863E-01  7.913939E+00
    6.4750  2.059771E-01  8.201970E+00
    6.5250  2.149960E-01  8.507273E+00
    6.5750  2.157316E-01  8.818333E+00
    6.6250  2.115561E-01  9.128030E+00
    6.6750  2.079908E-01  9.437121E+00
    6.7250  2.192733E-01  9.767879E+00
    6.7750  2.319827E-01  1.012303E+01
    6.8250  2.325946E-01  1.048439E+01
    6.8750  2.244182E-01  1.083818E+01
    6.9250  2.315145E-01  1.120848E+01
    6.9750  2.484695E-01  1.161167E+01
    7.0250  2.344515E-01  1.199758E+01
    7.0750  2.400432E-01  1.239833E+01
    7.1250  2.460819E-01  1.281500E+01
    7.1750  2.504294E-01  1.324500E+01
    7.2250  2.456699E-01  1.367273E+01
    7.2750  2.525187E-01  1.411848E+01
    7.3250  2.534010E-01  1.457197E+01
    7.3750  2.700216E-01  1.506182E+01
    7.4250  2.592285E-01  1.553848E+01
    7.4750  2.526827E-01  1.600939E+01
    7.5250  2.545505E-01  1.649015E+01
    7.5750  2.633931E-01  1.699424E+01
    7.6250  2.706544E-01  1.751909E+01
    7.6750  2.643632E-01  1.803848E+01
    7.7250  2.602670E-01  1.855652E+01
    7.7750  2.590344E-01  1.907879E+01
    7.8250  2.713147E-01  1.963288E+01
    7.8750  2.702244E-01  2.019182E+01
    7.9250  2.730458E-01  2.076379E+01
    7.9750  2.707042E-01  2.133803E+01

g(r)  :O2      O2      

        r      g(r)         n(r)

    1.4250  0.000000E+00  0.000000E+00
    1.4750  0.000000E+00  0.000000E+00
    1.5250  2.679163E+01  3.333333E-03
    1.5750  1.130297E+02  1.833333E-02
    1.6250  4.365243E+02  8.000000E-02
    1.6750  6.551456E+02  1.783333E-01
    1.7250  5.967795E+02  2.733333E-01
    1.7750  4.647507E+02  3.516667E-01
    1.8250  3.180341E+02  4.083333E-01
    1.8750  2.924377E+02  4.633333E-01
    1.9250  2.438146E+02  5.116667E-01
    1.9750  1.597424E+02  5.450000E-01
    2.0250  1.823420E+02  5.850000E-01
    2.0750  3.039063E+02  6.550000E-01
    2.1250  3.380694E+02  7.366667E-01
    2.1750  3.358769E+02  8.216667E-01
    2.2250  3.020721E+02  9.016667E-01
    2.2750  4.093326E+02  1.015000E+00
    2.3250  3.746264E+02  1.123333E+00
    2.3750  4.142530E+02  1.248333E+00
    2.4250  4.026451E+02  1.375000E+00
    2.4750  2.746479E+02  1.465000E+00
    2.5250  2.443322E+02  1.548333E+00
    2.5750  2.725257E+02  1.645000E+00
    2.6250  2.667644E+02  1.743333E+00
    2.6750  4.615230E+02  1.920000E+00
    2.7250  6.377435E+02  2.173333E+00
    2.7750  6.999323E+02  2.461667E+00
    2.8250  6.441446E+02  2.736667E+00
    2.8750  1.127022E+03  3.235000E+00
    2.9250  9.650087E+02  3.676667E+00
    2.9750  6.160296E+02  3.968333E+00
    3.0250  4.562384E+02  4.191667E+00
    3.0750  4.678818E+02  4.428333E+00
    3.1250  3.381771E+02  4.605000E+00
    3.1750  3.863325E+02  4.813333E+00
    3.2250  2.935659E+02  4.976667E+00
    3.2750  3.108139E+02  5.155000E+00
    3.3250  2.705375E+02  5.315000E+00
    3.3750  3.172854E+02  5.508333E+00
    3.4250  4.090153E+02  5.765000E+00
    3.4750  3.534688E+02  5.993333E+00
    3.5250  3.961678E+02  6.256667E+00
    3.5750  3.485977E+02  6.495000E+00
    3.6250  3.390477E+02  6.733333E+00
    3.6750  3.275779E+02  6.970000E+00
    3.7250  3.300699E+02  7.215000E+00
    3.7750  3.498061E+02  7.481667E+00
    3.8250  3.939584E+02  7.790000E+00
    3.8750  3.859323E+02  8.100000E+00
    3.9250  3.074015E+02  8.353333E+00
    3.9750  2.997169E+02  8.606667E+00
    4.0250  3.730886E+02  8.930000E+00
    4.0750  4.240289E+02  9.306667E+00
    4.1250  4.962080E+02  9.758333E+00
    4.1750  4.593700E+02  1.018667E+01
    4.2250  4.398349E+02  1.060667E+01
    4.2750  4.654072E+02  1.106167E+01
    4.3250  5.130047E+02  1.157500E+01
    4.3750  5.876166E+02  1.217667E+01
    4.4250  4.678039E+02  1.266667E+01
    4.4750  4.636319E+02  1.316333E+01
    4.5250  5.249587E+02  1.373833E+01
    4.5750  5.730887E+02  1.438000E+01
    4.6250  4.995904E+02  1.495167E+01
    4.6750  4.704292E+02  1.550167E+01
    4.7250  4.786677E+02  1.607333E+01
    4.7750  4.072051E+02  1.657000E+01
    4.8250  3.733820E+02  1.703500E+01
    4.8750  4.208232E+02  1.757000E+01
    4.9250  3.969081E+02  1.808500E+01
    4.9750  3.222536E+02  1.851167E+01
    5.0250  3.319130E+02  1.896000E+01
    5.0750  3.133082E+02  1.939167E+01
    5.1250  3.511140E+02  1.988500E+01
    5.1750  2.896829E+02  2.030000E+01
    5.2250  2.818829E+02  2.071167E+01
    5.2750  2.765645E+02  2.112333E+01
    5.3250  2.593088E+02  2.151667E+01
    5.3750  2.469580E+02  2.189833E+01
    5.4250  2.551304E+02  2.230000E+01
    5.4750  2.421767E+02  2.268833E+01
    5.5250  2.674123E+02  2.312500E+01
    5.5750  2.526129E+02  2.354500E+01
    5.6250  2.619277E+02  2.398833E+01
    5.6750  2.902247E+02  2.448833E+01
    5.7250  2.614127E+02  2.494667E+01
    5.7750  2.998790E+02  2.548167E+01
    5.8250  2.791430E+02  2.598833E+01
    5.8750  3.430148E+02  2.662167E+01
    5.9250  2.751250E+02  2.713833E+01
    5.9750  2.958482E+02  2.770333E+01
    6.0250  2.420361E+02  2.817333E+01
    6.0750  2.380684E+02  2.864333E+01
    6.1250  2.591121E+02  2.916333E+01
    6.1750  2.271518E+02  2.962667E+01
    6.2250  2.267335E+02  3.009667E+01
    6.2750  2.183871E+02  3.055667E+01
    6.3250  2.398695E+02  3.107000E+01
    6.3750  1.924238E+02  3.148833E+01
    6.4250  2.015164E+02  3.193333E+01
    6.4750  2.266553E+02  3.244167E+01
    6.5250  1.997778E+02  3.289667E+01
    6.5750  2.017958E+02  3.336333E+01
    6.6250  2.101191E+02  3.385667E+01
    6.6750  1.790124E+02  3.428333E+01
    6.7250  1.956498E+02  3.475667E+01
    6.7750  1.934514E+02  3.523167E+01
    6.8250  1.933028E+02  3.571333E+01
    6.8750  1.951156E+02  3.620667E+01
    6.9250  1.793145E+02  3.666667E+01
    6.9750  1.818761E+02  3.714000E+01
    7.0250  1.704578E+02  3.759000E+01
    7.0750  1.717916E+02  3.805000E+01
    7.1250  1.620243E+02  3.849000E+01
    7.1750  1.500907E+02  3.890333E+01
    7.2250  1.533922E+02  3.933167E+01
    7.2750  1.459929E+02  3.974500E+01
    7.3250  1.358772E+02  4.013500E+01
    7.3750  1.351867E+02  4.052833E+01
    7.4250  1.260254E+02  4.090000E+01
    7.4750  1.209994E+02  4.126167E+01
    7.5250  1.248990E+02  4.164000E+01
    7.5750  1.205407E+02  4.201000E+01
    7.6250  1.237880E+02  4.239500E+01
    7.6750  1.285274E+02  4.280000E+01
    7.7250  1.435760E+02  4.325833E+01
    7.7750  1.515279E+02  4.374833E+01
    7.8250  1.511242E+02  4.424333E+01
    7.8750  1.431825E+02  4.471833E+01
    7.9250  1.230267E+02  4.513167E+01
    7.9750  1.401041E+02  4.560833E+01

g(r)  :O2      OH      

        r      g(r)         n(r)

    3.7250  0.000000E+00  0.000000E+00
    3.7750  0.000000E+00  0.000000E+00
    3.8250  4.259009E+00  1.666667E-03
    3.8750  4.149810E+00  3.333333E-03
    3.9250  8.089514E+00  6.666667E-03
    3.9750  1.577457E+01  1.333333E-02
    4.0250  1.153882E+01  1.833333E-02
    4.0750  3.752468E+00  2.000000E-02
    4.1250  3.662051E+00  2.166667E-02
    4.1750  5.362296E+00  2.416667E-02
    4.2250  5.236130E+00  2.666667E-02
    4.2750  1.704788E+00  2.750000E-02
    4.3250  3.331199E+00  2.916667E-02
    4.3750  3.255493E+00  3.083333E-02
    4.4250  4.773509E+00  3.333333E-02
    4.4750  3.111624E+00  3.500000E-02
    4.5250  6.086478E+00  3.833333E-02
    4.5750  5.954169E+00  4.166667E-02
    4.6250  5.826127E+00  4.500000E-02
    4.6750  5.702172E+00  4.833333E-02
    4.7250  4.186598E+00  5.083333E-02
    4.7750  1.229814E+01  5.833333E-02
    4.8250  1.204458E+01  6.583333E-02
    4.8750  1.048780E+01  7.250000E-02
    4.9250  1.412941E+01  8.166667E-02
    4.9750  1.007043E+01  8.833333E-02
    5.0250  7.403263E+00  9.333333E-02
    5.0750  1.451621E+01  1.033333E-01
    5.1250  1.186196E+01  1.116667E-01
    5.1750  6.980312E+00  1.166667E-01
    5.2250  9.129810E+00  1.233333E-01
    5.2750  1.119694E+01  1.316667E-01
    5.3250  1.648149E+01  1.441667E-01
    5.3750  1.833313E+01  1.583333E-01
    5.4250  1.905538E+01  1.733333E-01
    5.4750  1.766954E+01  1.875000E-01
    5.5250  1.939250E+01  2.033333E-01
    5.5750  1.804378E+01  2.183333E-01
    5.6250  2.166319E+01  2.366667E-01
    5.6750  1.644607E+01  2.508333E-01
    5.7250  1.140710E+01  2.608333E-01
    5.7750  2.615767E+01  2.841667E-01
    5.8250  2.479230E+01  3.066667E-01
    5.8750  2.346944E+01  3.283333E-01
    5.9250  1.331250E+01  3.408333E-01
    5.9750  1.658147E+01  3.566667E-01
    6.0250  2.574852E+01  3.816667E-01
    6.0750  3.376857E+01  4.150000E-01
    6.1250  2.823657E+01  4.433333E-01
    6.1750  2.287860E+01  4.666667E-01
    6.2250  2.251255E+01  4.900000E-01
    6.2750  1.503389E+01  5.058333E-01
    6.3250  9.345565E+00  5.158333E-01
    6.3750  1.456594E+01  5.316667E-01
    6.4250  2.339704E+01  5.575000E-01
    6.4750  2.675275E+01  5.875000E-01
    6.5250  4.024827E+01  6.333333E-01
    6.5750  2.738657E+01  6.650000E-01
    6.6250  2.271558E+01  6.916667E-01
    6.6750  1.468461E+01  7.091667E-01
    6.7250  1.377816E+01  7.258333E-01
    6.7750  1.289676E+01  7.416667E-01
    6.8250  1.337736E+01  7.583333E-01
    6.8750  1.318349E+01  7.750000E-01
    6.9250  1.494287E+01  7.941667E-01
    6.9750  1.472941E+01  8.133333E-01
    7.0250  1.515181E+01  8.333333E-01
    7.0750  1.618327E+01  8.550000E-01
    7.1250  2.025303E+01  8.825000E-01
    7.1750  1.936654E+01  9.091667E-01
    7.2250  1.730885E+01  9.333333E-01
    7.2750  1.353966E+01  9.525000E-01
    7.3250  1.103276E+01  9.683333E-01
    7.3750  1.775757E+01  9.941667E-01
    7.4250  2.091004E+01  1.025000E+00
    7.4750  1.561283E+01  1.048333E+00
    7.5250  1.210475E+01  1.066667E+00
    7.5750  1.466036E+01  1.089167E+00
    7.6250  2.625805E+01  1.130000E+00
    7.6750  2.961948E+01  1.176667E+00
    7.7250  2.819311E+01  1.221667E+00
    7.7750  2.422385E+01  1.260833E+00
    7.8250  2.187993E+01  1.296667E+00
    7.8750  2.311016E+01  1.335000E+00
    7.9250  1.686656E+01  1.363333E+00
    7.9750  1.616586E+01  1.390833E+00

g(r)  :O2      HO      

        r      g(r)         n(r)

    2.0250  0.000000E+00  0.000000E+00
    2.0750  0.000000E+00  0.000000E+00
    2.1250  6.899375E+00  8.333333E-04
    2.1750  1.909888E+02  2.500000E-02
    2.2250  3.398311E+02  7.000000E-02
    2.2750  1.264115E+02  8.750000E-02
    2.3250  5.763483E+01  9.583333E-02
    2.3750  1.601778E+02  1.200000E-01
    2.4250  2.596001E+02  1.608333E-01
    2.4750  2.237872E+02  1.975000E-01
    2.5250  2.394456E+02  2.383333E-01
    2.5750  2.772245E+02  2.875000E-01
    2.6250  3.210216E+02  3.466667E-01
    2.6750  5.355408E+02  4.491667E-01
    2.7250  6.377435E+02  5.758333E-01
    2.7750  6.190153E+02  7.033333E-01
    2.8250  5.894899E+02  8.291667E-01
    2.8750  6.257042E+02  9.675000E-01
    2.9250  6.008545E+02  1.105000E+00
    2.9750  4.576220E+02  1.213333E+00
    3.0250  4.119764E+02  1.314167E+00
    3.0750  3.756235E+02  1.409167E+00
    3.1250  3.668903E+02  1.505000E+00
    3.1750  3.492446E+02  1.599167E+00
    3.2250  3.864286E+02  1.706667E+00
    3.2750  3.572907E+02  1.809167E+00
    3.3250  3.466261E+02  1.911667E+00
    3.3750  2.817276E+02  1.997500E+00
    3.4250  2.496587E+02  2.075833E+00
    3.4750  2.322058E+02  2.150833E+00
    3.5250  2.657835E+02  2.239167E+00
    3.5750  2.779031E+02  2.334167E+00
    3.6250  3.390477E+02  2.453333E+00
    3.6750  4.360016E+02  2.610833E+00
    3.7250  5.613434E+02  2.819167E+00
    3.7750  3.935319E+02  2.969167E+00
    3.8250  3.279437E+02  3.097500E+00
    3.8750  2.220148E+02  3.186667E+00
    3.9250  1.698798E+02  3.256667E+00
    3.9750  1.380275E+02  3.315000E+00
    4.0250  1.480816E+02  3.379167E+00
    4.0750  1.519749E+02  3.446667E+00
    4.1250  1.739474E+02  3.525833E+00
    4.1750  2.359410E+02  3.635833E+00
    4.2250  1.885007E+02  3.725833E+00
    4.2750  1.772980E+02  3.812500E+00
    4.3250  2.881487E+02  3.956667E+00
    4.3750  3.222938E+02  4.121667E+00
    4.4250  3.532397E+02  4.306667E+00
    4.4750  3.578367E+02  4.498333E+00
    4.5250  3.530157E+02  4.691667E+00
    4.5750  4.004178E+02  4.915833E+00
    4.6250  5.491125E+02  5.230000E+00
    4.6750  7.455589E+02  5.665833E+00
    4.7250  6.810199E+02  6.072500E+00
    4.7750  6.900623E+02  6.493333E+00
    4.8250  7.574702E+02  6.965000E+00
    4.8750  6.895732E+02  7.403333E+00
    4.9250  4.354428E+02  7.685833E+00
    4.9750  3.575001E+02  7.922500E+00
    5.0250  3.084693E+02  8.130833E+00
    5.0750  2.673402E+02  8.315000E+00
    5.1250  2.313082E+02  8.477500E+00
    5.1750  2.454743E+02  8.653333E+00
    5.2250  2.750355E+02  8.854167E+00
    5.2750  2.642479E+02  9.050833E+00
    5.3250  2.417285E+02  9.234167E+00
    5.3750  2.480364E+02  9.425833E+00
    5.4250  2.212541E+02  9.600000E+00
    5.4750  2.650431E+02  9.812500E+00
    5.5250  2.306686E+02  1.000083E+01
    5.5750  3.017321E+02  1.025167E+01
    5.6250  2.629124E+02  1.047417E+01
    5.6750  2.515281E+02  1.069083E+01
    5.7250  2.205372E+02  1.088417E+01
    5.7750  2.961422E+02  1.114833E+01
    5.8250  3.333188E+02  1.145083E+01
    5.8750  3.448202E+02  1.176917E+01
    5.9250  2.893250E+02  1.204083E+01
    5.9750  2.539582E+02  1.228333E+01
    6.0250  2.360281E+02  1.251250E+01
    6.0750  2.414453E+02  1.275083E+01
    6.1250  2.234011E+02  1.297500E+01
    6.1750  1.764920E+02  1.315500E+01
    6.2250  1.752763E+02  1.333667E+01
    6.2750  1.914843E+02  1.353833E+01
    6.3250  2.211784E+02  1.377500E+01
    6.3750  2.292220E+02  1.402417E+01
    6.4250  1.984975E+02  1.424333E+01
    6.4750  1.813242E+02  1.444667E+01
    6.5250  1.968506E+02  1.467083E+01
    6.5750  2.162098E+02  1.492083E+01
    6.6250  2.541305E+02  1.521917E+01
    6.6750  2.377508E+02  1.550250E+01
    6.7250  1.687824E+02  1.570667E+01
    6.7750  1.710518E+02  1.591667E+01
    6.8250  1.819321E+02  1.614333E+01
    6.8750  1.970931E+02  1.639250E+01
    6.9250  2.040027E+02  1.665417E+01
    6.9750  2.170986E+02  1.693667E+01
    7.0250  2.070747E+02  1.721000E+01
    7.0750  2.116274E+02  1.749333E+01
    7.1250  2.301481E+02  1.780583E+01
    7.1750  2.354245E+02  1.813000E+01
    7.2250  2.841039E+02  1.852667E+01
    7.2750  3.172990E+02  1.897583E+01
    7.3250  3.147241E+02  1.942750E+01
    7.3750  2.755288E+02  1.982833E+01
    7.4250  2.842635E+02  2.024750E+01
    7.4750  2.659757E+02  2.064500E+01
    7.5250  2.327413E+02  2.099750E+01
    7.5750  2.307649E+02  2.135167E+01
    7.6250  2.170308E+02  2.168917E+01
    7.6750  2.205593E+02  2.203667E+01
    7.7250  2.385972E+02  2.241750E+01
    7.7750  2.463617E+02  2.281583E+01
    7.8250  2.274495E+02  2.318833E+01
    7.8750  2.416519E+02  2.358917E+01
    7.9250  2.202575E+02  2.395917E+01
    7.9750  1.993789E+02  2.429833E+01

g(r)  :O2      H3      

        r      g(r)         n(r)

    1.6250  0.000000E+00  0.000000E+00
    1.6750  0.000000E+00  0.000000E+00
    1.7250  1.046982E+01  3.333333E-03
    1.7750  1.730455E+01  9.166667E-03
    1.8250  1.636940E+01  1.500000E-02
    1.8750  2.215437E+01  2.333333E-02
    1.9250  5.464811E+01  4.500000E-02
    1.9750  1.078261E+02  9.000000E-02
    2.0250  7.217705E+01  1.216667E-01
    2.0750  5.969588E+01  1.491667E-01
    2.1250  6.899375E+01  1.825000E-01
    2.1750  1.070196E+02  2.366667E-01
    2.2250  8.653107E+01  2.825000E-01
    2.2750  9.781844E+01  3.366667E-01
    2.3250  1.195923E+02  4.058333E-01
    2.3750  1.242759E+02  4.808333E-01
    2.4250  1.549654E+02  5.783333E-01
    2.4750  1.780125E+02  6.950000E-01
    2.5250  2.137907E+02  8.408333E-01
    2.5750  1.691539E+02  9.608333E-01
    2.6250  1.514679E+02  1.072500E+00
    2.6750  1.404162E+02  1.180000E+00
    2.7250  1.174791E+02  1.273333E+00
    2.7750  9.002020E+01  1.347500E+00
    2.8250  8.783790E+01  1.422500E+00
    2.8750  8.857861E+01  1.500833E+00
    2.9250  8.011393E+01  1.574167E+00
    2.9750  8.536409E+01  1.655000E+00
    3.0250  9.873816E+01  1.751667E+00
    3.0750  9.061092E+01  1.843333E+00
    3.1250  1.052816E+02  1.953333E+00
    3.1750  9.812845E+01  2.059167E+00
    3.2250  1.123339E+02  2.184167E+00
    3.2750  1.082039E+02  2.308333E+00
    3.3250  1.197692E+02  2.450000E+00
    3.3750  1.278715E+02  2.605833E+00
    3.4250  9.295801E+01  2.722500E+00
    3.4750  1.219080E+02  2.880000E+00
    3.5250  1.009225E+02  3.014167E+00
    3.5750  9.263436E+01  3.140833E+00
    3.6250  8.298370E+01  3.257500E+00
    3.6750  6.978332E+01  3.358333E+00
    3.7250  7.858807E+01  3.475000E+00
    3.7750  8.362552E+01  3.602500E+00
    3.8250  7.400029E+01  3.718333E+00
    3.8750  8.092130E+01  3.848333E+00
    3.9250  6.977206E+01  3.963333E+00
    3.9750  9.464745E+01  4.123333E+00
    4.0250  1.057726E+02  4.306667E+00
    4.0750  8.912111E+01  4.465000E+00
    4.1250  9.979090E+01  4.646667E+00
    4.1750  1.135019E+02  4.858333E+00
    4.2250  1.016682E+02  5.052500E+00
    4.2750  1.056969E+02  5.259167E+00
    4.3250  1.028508E+02  5.465000E+00
    4.3750  9.685093E+01  5.663333E+00
    4.4250  9.745914E+01  5.867500E+00
    4.4750  9.684928E+01  6.075000E+00
    4.5250  9.586203E+01  6.285000E+00
    4.5750  9.266175E+01  6.492500E+00
    4.6250  1.030496E+02  6.728333E+00
    4.6750  1.026391E+02  6.968333E+00
    4.7250  1.196669E+02  7.254167E+00
    4.7750  1.199069E+02  7.546667E+00
    4.8250  1.000369E+02  7.795833E+00
    4.8750  1.019284E+02  8.055000E+00
    4.9250  1.143198E+02  8.351667E+00
    4.9750  1.069983E+02  8.635000E+00
    5.0250  9.716783E+01  8.897500E+00
    5.0750  9.072632E+01  9.147500E+00
    5.1250  9.370949E+01  9.410833E+00
    5.1750  9.452506E+01  9.681667E+00
    5.2250  9.671893E+01  9.964167E+00
    5.2750  9.097516E+01  1.023500E+01
    5.3250  1.107007E+02  1.057083E+01
    5.3750  1.043371E+02  1.089333E+01
    5.4250  1.000407E+02  1.120833E+01
    5.4750  1.041983E+02  1.154250E+01
    5.5250  1.181411E+02  1.192833E+01
    5.5750  1.180364E+02  1.232083E+01
    5.6250  1.117624E+02  1.269917E+01
    5.6750  1.083506E+02  1.307250E+01
    5.7250  1.188239E+02  1.348917E+01
    5.7750  1.121043E+02  1.388917E+01
    5.8250  1.117949E+02  1.429500E+01
    5.8750  1.175728E+02  1.472917E+01
    5.9250  1.122688E+02  1.515083E+01
    5.9750  1.158521E+02  1.559333E+01
    6.0250  1.177995E+02  1.605083E+01
    6.0750  1.194563E+02  1.652250E+01
    6.1250  1.129463E+02  1.697583E+01
    6.1750  1.090819E+02  1.742083E+01
    6.2250  1.073366E+02  1.786583E+01
    6.2750  1.188865E+02  1.836667E+01
    6.3250  1.193507E+02  1.887750E+01
    6.3750  1.157609E+02  1.938083E+01
    6.4250  1.228345E+02  1.992333E+01
    6.4750  1.122129E+02  2.042667E+01
    6.5250  1.225743E+02  2.098500E+01
    6.5750  1.174740E+02  2.152833E+01
    6.6250  1.201441E+02  2.209250E+01
    6.6750  1.262177E+02  2.269417E+01
    6.7250  1.248645E+02  2.329833E+01
    6.7750  1.250647E+02  2.391250E+01
    6.8250  1.267505E+02  2.454417E+01
    6.8750  1.206289E+02  2.515417E+01
    6.9250  1.234411E+02  2.578750E+01
    6.9750  1.389687E+02  2.651083E+01
    7.0250  1.256337E+02  2.717417E+01
    7.0750  1.338232E+02  2.789083E+01
    7.1250  1.370148E+02  2.863500E+01
    7.1750  1.399535E+02  2.940583E+01
    7.2250  1.417535E+02  3.019750E+01
    7.2750  1.342192E+02  3.095750E+01
    7.3250  1.377644E+02  3.174833E+01
    7.3750  1.367620E+02  3.254417E+01
    7.4250  1.366217E+02  3.335000E+01
    7.4750  1.360547E+02  3.416333E+01
    7.5250  1.440190E+02  3.503583E+01
    7.5750  1.396806E+02  3.589333E+01
    7.6250  1.409361E+02  3.677000E+01
    7.6750  1.430727E+02  3.767167E+01
    7.7250  1.276521E+02  3.848667E+01
    7.7750  1.355505E+02  3.936333E+01
    7.8250  1.288626E+02  4.020750E+01
    7.8750  1.332602E+02  4.109167E+01
    7.9250  1.251350E+02  4.193250E+01
    7.9750  1.245506E+02  4.278000E+01

g(r)  :O2      NB      

        r      g(r)         n(r)

    1.4250  0.000000E+00  0.000000E+00
    1.4750  0.000000E+00  0.000000E+00
    1.5250  5.358325E+01  1.666667E-03
    1.5750  0.000000E+00  1.666667E-03
    1.6250  1.887673E+02  8.333333E-03
    1.6750  6.218331E+02  3.166667E-02
    1.7250  5.444304E+02  5.333333E-02
    1.7750  1.166821E+03  1.025000E-01
    1.8250  1.496631E+03  1.691667E-01
    1.8750  1.666009E+03  2.475000E-01
    1.9250  1.681480E+03  3.308333E-01
    1.9750  2.188471E+03  4.450000E-01
    2.0250  2.400837E+03  5.766667E-01
    2.0750  3.299554E+03  7.666667E-01
    2.1250  3.684266E+03  9.891667E-01
    2.1750  4.399329E+03  1.267500E+00
    2.2250  4.732463E+03  1.580833E+00
    2.2750  4.647128E+03  1.902500E+00
    2.3250  4.241923E+03  2.209167E+00
    2.3750  4.308231E+03  2.534167E+00
    2.4250  4.556247E+03  2.892500E+00
    2.4750  4.648670E+03  3.273333E+00
    2.5250  4.456619E+03  3.653333E+00
    2.5750  4.219450E+03  4.027500E+00
    2.6250  4.259188E+03  4.420000E+00
    2.6750  4.519442E+03  4.852500E+00
    2.7250  4.338334E+03  5.283333E+00
    2.7750  4.086310E+03  5.704167E+00
    2.8250  4.005408E+03  6.131667E+00
    2.8750  4.078386E+03  6.582500E+00
    2.9250  4.034829E+03  7.044167E+00
    2.9750  4.294606E+03  7.552500E+00
    3.0250  4.358098E+03  8.085833E+00
    3.0750  4.092319E+03  8.603333E+00
    3.1250  4.275069E+03  9.161667E+00
    3.1750  4.271292E+03  9.737500E+00
    3.2250  4.547276E+03  1.037000E+01
    3.2750  4.374633E+03  1.099750E+01
    3.3250  4.593501E+03  1.167667E+01
    3.3750  4.359940E+03  1.234083E+01
    3.4250  4.196390E+03  1.299917E+01
    3.4750  4.313868E+03  1.369583E+01
    3.5250  4.342802E+03  1.441750E+01
    3.5750  4.353815E+03  1.516167E+01
    3.6250  4.575958E+03  1.596583E+01
    3.6750  4.969034E+03  1.686333E+01
    3.7250  4.854497E+03  1.776417E+01
    3.7750  5.129032E+03  1.874167E+01
    3.8250  4.718982E+03  1.966500E+01
    3.8750  4.668536E+03  2.060250E+01
    3.9250  4.542262E+03  2.153833E+01
    3.9750  4.649556E+03  2.252083E+01
    4.0250  4.503988E+03  2.349667E+01
    4.0750  4.412902E+03  2.447667E+01
    4.1250  4.379813E+03  2.547333E+01
    4.1750  4.454280E+03  2.651167E+01
    4.2250  4.339006E+03  2.754750E+01
    4.2750  4.452907E+03  2.863583E+01
    4.3250  4.507112E+03  2.976333E+01
    4.3750  4.456770E+03  3.090417E+01
    4.4250  4.452093E+03  3.207000E+01
    4.4750  4.287817E+03  3.321833E+01
    4.5250  4.437043E+03  3.443333E+01
    4.5750  4.429901E+03  3.567333E+01
    4.6250  4.666728E+03  3.700833E+01
    4.6750  4.419183E+03  3.830000E+01
    4.7250  4.602466E+03  3.967417E+01
    4.7750  4.706088E+03  4.110917E+01
    4.8250  4.657237E+03  4.255917E+01
    4.8750  4.431098E+03  4.396750E+01
    4.9250  4.675551E+03  4.548417E+01
    4.9750  4.665125E+03  4.702833E+01
    5.0250  4.955251E+03  4.870167E+01
    5.0750  4.754059E+03  5.033917E+01
    5.1250  4.775625E+03  5.201667E+01
    5.1750  5.004884E+03  5.380917E+01
    5.2250  5.201709E+03  5.570833E+01
    5.2750  5.054300E+03  5.758917E+01
    5.3250  5.335608E+03  5.961250E+01
    5.3750  5.221706E+03  6.163000E+01
    5.4250  5.564171E+03  6.382000E+01
    5.4750  5.494188E+03  6.602250E+01
    5.5250  5.458478E+03  6.825083E+01
    5.5750  5.565504E+03  7.056417E+01
    5.6250  5.504420E+03  7.289333E+01
    5.6750  5.442681E+03  7.523750E+01
    5.7250  5.406964E+03  7.760750E+01
    5.7750  5.493110E+03  8.005750E+01
    5.8250  5.408395E+03  8.251167E+01
    5.8750  5.295066E+03  8.495583E+01
    5.9250  5.621425E+03  8.759500E+01
    5.9750  5.447448E+03  9.019583E+01
    6.0250  5.539366E+03  9.288500E+01
    6.0750  5.190229E+03  9.544667E+01
    6.1250  5.097532E+03  9.800417E+01
    6.1750  5.085585E+03  1.005975E+02
    6.2250  5.185926E+03  1.032850E+02
    6.2750  5.138427E+03  1.059908E+02
    6.3250  4.998320E+03  1.086650E+02
    6.3750  5.096547E+03  1.114350E+02
    6.4250  5.080931E+03  1.142400E+02
    6.4750  5.048839E+03  1.170708E+02
    6.5250  4.835646E+03  1.198242E+02
    6.5750  4.856071E+03  1.226317E+02
    6.6250  4.832739E+03  1.254683E+02
    6.6750  4.750821E+03  1.282992E+02
    6.7250  4.925691E+03  1.312783E+02
    6.7750  4.853255E+03  1.342575E+02
    6.8250  4.837253E+03  1.372708E+02
    6.8750  4.956992E+03  1.404042E+02
    6.9250  4.994817E+03  1.436075E+02
    6.9750  4.923464E+03  1.468108E+02
    7.0250  4.940752E+03  1.500717E+02
    7.0750  5.056650E+03  1.534567E+02
    7.1250  4.930693E+03  1.568042E+02
    7.1750  5.076455E+03  1.602992E+02
    7.2250  5.015985E+03  1.638008E+02
    7.2750  5.015561E+03  1.673508E+02
    7.3250  4.892740E+03  1.708617E+02
    7.3750  4.850682E+03  1.743900E+02
    7.4250  5.017279E+03  1.780892E+02
    7.4750  5.002797E+03  1.818275E+02
    7.5250  4.977252E+03  1.855967E+02
    7.5750  4.975834E+03  1.894150E+02
    7.6250  5.044761E+03  1.933375E+02
    7.6750  5.033195E+03  1.973025E+02
    7.7250  4.855479E+03  2.011775E+02
    7.7750  4.951974E+03  2.051808E+02
    7.8250  5.015084E+03  2.092875E+02
    7.8750  4.955622E+03  2.133975E+02
    7.9250  4.922060E+03  2.175317E+02
    7.9750  4.895806E+03  2.216958E+02

g(r)  :O2      N3      

        r      g(r)         n(r)

    6.1250  0.000000E+00  0.000000E+00
    6.1750  0.000000E+00  0.000000E+00
    6.2250  3.216078E+00  1.666667E-03
    6.2750  0.000000E+00  1.666667E-03
    6.3250  1.557594E+00  2.500000E-03
    6.3750  3.066515E+00  4.166667E-03
    6.4250  1.509486E+00  5.000000E-03
    6.4750  4.458792E+00  7.500000E-03
    6.5250  4.390720E+00  1.000000E-02
    6.5750  2.882797E+00  1.166667E-02
    6.6250  5.678895E+00  1.500000E-02
    6.6750  5.594137E+00  1.833333E-02
    6.7250  8.266893E+00  2.333333E-02
    6.7750  4.072662E+00  2.583333E-02
    6.8250  1.337736E+00  2.666667E-02
    6.8750  1.318349E+00  2.750000E-02
    6.9250  6.496901E+00  3.166667E-02
    6.9750  6.404089E+00  3.583333E-02
    7.0250  8.838554E+00  4.166667E-02
    7.0750  6.224335E+00  4.583333E-02
    7.1250  9.819653E+00  5.250000E-02
    7.1750  9.683271E+00  5.916667E-02
    7.2250  9.549710E+00  6.583333E-02
    7.2750  3.532085E+00  6.833333E-02
    7.3250  1.277478E+01  7.750000E-02
    7.3750  9.165200E+00  8.416667E-02
    7.4250  1.017245E+01  9.166667E-02
    7.4750  8.921618E+00  9.833333E-02
    7.5250  6.602590E+00  1.033333E-01
    7.5750  4.343810E+00  1.066667E-01
    7.6250  3.215272E+00  1.091667E-01
    7.6750  0.000000E+00  1.091667E-01
    7.7250  1.044189E+00  1.100000E-01
    7.7750  1.030802E+00  1.108333E-01
    7.8250  1.017671E+00  1.116667E-01
    7.8750  5.023947E+00  1.158333E-01
    7.9250  2.976452E+00  1.183333E-01
    7.9750  3.918996E+00  1.216667E-01

g(r)  :O2      OW      

        r      g(r)         n(r)


g(r)  :O2      HW      

        r      g(r)         n(r)

    2.5750  0.000000E+00  0.000000E+00
    2.6250  0.000000E+00  0.000000E+00
    2.6750  5.237358E-02  1.250000E-02
    2.7250  1.816895E-01  5.750000E-02
    2.7750  9.084510E-02  8.083333E-02
    2.8250  2.817575E-02  8.833333E-02
    2.8750  2.418157E-02  9.500000E-02
    2.9250  1.168097E-02  9.833333E-02
    2.9750  3.387492E-02  1.083333E-01
    3.0250  4.368583E-02  1.216667E-01
    3.0750  4.756132E-02  1.366667E-01
    3.1250  6.651893E-02  1.583333E-01
    3.1750  4.213410E-02  1.725000E-01
    3.2250  3.843555E-02  1.858333E-01
    3.2750  2.096489E-02  1.933333E-01
    3.3250  8.135649E-02  2.233333E-01
    3.3750  4.386879E-02  2.400000E-01
    3.4250  6.176612E-02  2.641667E-01
    3.4750  4.344936E-02  2.816667E-01
    3.5250  4.222552E-02  2.991667E-01
    3.5750  4.300755E-02  3.175000E-01
    3.6250  6.084267E-02  3.441667E-01
    3.6750  5.364853E-02  3.683333E-01
    3.7250  4.321489E-02  3.883333E-01
    3.7750  4.733743E-02  4.108333E-01
    3.8250  3.586175E-02  4.283333E-01
    3.8750  4.658969E-02  4.516667E-01
    3.9250  7.135899E-02  4.883333E-01
    3.9750  7.273761E-02  5.266667E-01
    4.0250  5.706181E-02  5.575000E-01
    4.0750  4.814714E-02  5.841667E-01
    4.1250  6.020213E-02  6.183333E-01
    4.1750  6.450235E-02  6.558333E-01
    4.2250  3.219219E-02  6.750000E-01
    4.2750  7.108981E-02  7.183333E-01
    4.3250  6.144152E-02  7.566667E-01
    4.3750  7.179316E-02  8.025000E-01
    4.4250  9.952785E-02  8.675000E-01
    4.4750  5.739161E-02  9.058333E-01
    4.5250  3.416628E-02  9.291667E-01
    4.5750  2.148657E-02  9.441667E-01
    4.6250  3.036875E-02  9.658333E-01
    4.6750  6.058843E-02  1.010000E+00
    4.7250  4.140714E-02  1.040833E+00
    4.7750  9.314283E-02  1.111667E+00
    4.8250  1.212722E-01  1.205833E+00
    4.8750  1.072330E-01  1.290833E+00
    4.9250  3.090198E-02  1.315833E+00
    4.9750  9.085187E-03  1.323333E+00
    5.0250  1.088424E-02  1.332500E+00
    5.0750  1.067083E-02  1.341667E+00
    5.1250  1.617108E-02  1.355833E+00
    5.1750  3.731789E-03  1.359167E+00
    5.2250  3.660710E-03  1.362500E+00
    5.2750  8.081194E-03  1.370000E+00
    5.3250  6.167893E-03  1.375833E+00
    5.3750  1.297216E-02  1.388333E+00
    5.4250  1.188521E-02  1.400000E+00
    5.4750  1.083561E-02  1.410833E+00
    5.5250  7.366415E-03  1.418333E+00
    5.5750  8.038751E-03  1.426667E+00
    5.6250  6.317180E-03  1.433333E+00
    5.6750  8.533739E-03  1.442500E+00
    5.7250  1.524605E-02  1.459167E+00
    5.7750  1.048824E-02  1.470833E+00
    5.8250  5.890832E-03  1.477500E+00
    5.8750  7.238738E-03  1.485833E+00
    5.9250  7.117081E-03  1.494167E+00
    5.9750  9.797852E-03  1.505833E+00
    6.0250  1.789526E-02  1.527500E+00
    6.0750  2.030988E-02  1.552500E+00
    6.1250  1.798168E-02  1.575000E+00
    6.1750  1.834691E-02  1.598333E+00
    6.2250  3.352768E-02  1.641667E+00
    6.2750  3.489909E-02  1.687500E+00
    6.3250  4.246849E-02  1.744167E+00
    6.3750  4.672316E-02  1.807500E+00
    6.4250  2.602563E-02  1.843333E+00
    6.4750  2.443337E-02  1.877500E+00
    6.5250  3.403659E-02  1.925833E+00
    6.5750  2.947527E-02  1.968333E+00
    6.6250  3.187832E-02  2.015000E+00
    6.6750  2.579494E-02  2.053333E+00
    6.7250  1.602111E-02  2.077500E+00
    6.7750  2.014013E-02  2.108333E+00
    6.8250  1.930974E-02  2.138333E+00
    6.8750  1.532964E-02  2.162500E+00
    6.9250  1.198306E-02  2.181667E+00
    6.9750  1.592035E-02  2.207500E+00
    7.0250  1.164433E-02  2.226667E+00
    7.0750  1.297776E-02  2.248333E+00
    7.1250  9.843276E-03  2.265000E+00
    7.1750  5.338612E-03  2.274167E+00
    7.2250  1.100859E-02  2.293333E+00
    7.2750  1.227402E-02  2.315000E+00
    7.3250  4.656550E-03  2.323333E+00
    7.3750  1.010597E-02  2.341667E+00
    7.4250  7.251146E-03  2.355000E+00
    7.4750  1.788616E-03  2.358333E+00
    7.5250  1.323695E-03  2.360833E+00
    7.5750  1.741704E-03  2.364167E+00
    7.6250  2.148671E-03  2.368333E+00
    7.6750  3.393227E-03  2.375000E+00
    7.7250  6.280207E-03  2.387500E+00
    7.7750  7.439631E-03  2.402500E+00
    7.8250  7.344860E-03  2.417500E+00
    7.8750  6.446123E-03  2.430833E+00
    7.9250  7.160671E-03  2.445833E+00
    7.9750  7.071164E-03  2.460833E+00

g(r)  :OH      OH      

        r      g(r)         n(r)

    1.5250  0.000000E+00  0.000000E+00
    1.5750  0.000000E+00  0.000000E+00
    1.6250  4.719181E+01  3.333333E-03
    1.6750  1.332499E+02  1.333333E-02
    1.7250  1.382016E+03  1.233333E-01
    1.7750  5.181476E+03  5.600000E-01
    1.8250  8.194055E+03  1.290000E+00
    1.8750  1.357620E+04  2.566667E+00
    1.9250  1.079510E+04  3.636667E+00
    1.9750  6.038263E+03  4.266667E+00
    2.0250  5.470261E+03  4.866667E+00
    2.0750  4.486236E+03  5.383333E+00
    2.1250  3.532480E+03  5.810000E+00
    2.1750  4.030523E+03  6.320000E+00
    2.2250  3.952110E+03  6.843333E+00
    2.2750  3.539523E+03  7.333333E+00
    2.3250  2.582040E+03  7.706667E+00
    2.3750  2.165162E+03  8.033333E+00
    2.4250  1.758923E+03  8.310000E+00
    2.4750  1.953052E+03  8.630000E+00
    2.5250  1.544180E+03  8.893333E+00
    2.5750  1.672744E+03  9.190000E+00
    2.6250  2.260716E+03  9.606667E+00
    2.6750  2.403403E+03  1.006667E+01
    2.7250  2.416712E+03  1.054667E+01
    2.7750  2.589345E+03  1.108000E+01
    2.8250  2.373575E+03  1.158667E+01
    2.8750  2.231427E+03  1.208000E+01
    2.9250  2.519947E+03  1.265667E+01
    2.9750  2.421876E+03  1.323000E+01
    3.0250  2.737430E+03  1.390000E+01
    3.0750  2.319640E+03  1.448667E+01
    3.1250  2.820270E+03  1.522333E+01
    3.1750  2.831045E+03  1.598667E+01
    3.2250  3.187287E+03  1.687333E+01
    3.2750  3.102329E+03  1.776333E+01
    3.3250  3.122453E+03  1.868667E+01
    3.3750  3.446376E+03  1.973667E+01
    3.4250  3.134013E+03  2.072000E+01
    3.4750  3.261201E+03  2.177333E+01
    3.5250  3.700910E+03  2.300333E+01
    3.5750  3.100813E+03  2.406333E+01
    3.6250  2.883091E+03  2.507667E+01
    3.6750  2.288432E+03  2.590333E+01
    3.7250  2.559726E+03  2.685333E+01
    3.7750  2.763468E+03  2.790667E+01
    3.8250  3.611640E+03  2.932000E+01
    3.8750  3.079159E+03  3.055667E+01
    3.9250  2.823241E+03  3.172000E+01
    3.9750  2.342524E+03  3.271000E+01
    4.0250  2.192377E+03  3.366000E+01
    4.0750  2.071362E+03  3.458000E+01
    4.1250  2.211879E+03  3.558667E+01
    4.1750  3.102982E+03  3.703333E+01
    4.2250  2.981103E+03  3.845667E+01
    4.2750  3.764173E+03  4.029667E+01
    4.3250  3.904165E+03  4.225000E+01
    4.3750  3.125274E+03  4.385000E+01
    4.4250  3.621502E+03  4.574667E+01
    4.4750  3.012052E+03  4.736000E+01
    4.5250  2.373726E+03  4.866000E+01
    4.5750  2.042280E+03  4.980333E+01
    4.6250  1.742012E+03  5.080000E+01
    4.6750  1.910227E+03  5.191667E+01
    4.7250  1.669057E+03  5.291333E+01
    4.7750  1.727206E+03  5.396667E+01
    4.8250  1.696947E+03  5.502333E+01
    4.8750  1.740976E+03  5.613000E+01
    4.9250  1.931876E+03  5.738333E+01
    4.9750  1.812677E+03  5.858333E+01
    5.0250  1.855751E+03  5.983667E+01
    5.0750  2.012915E+03  6.122333E+01
    5.1250  2.097195E+03  6.269667E+01
    5.1750  2.094094E+03  6.419667E+01
    5.2250  1.766618E+03  6.548667E+01
    5.2750  1.854214E+03  6.686667E+01
    5.3250  2.034915E+03  6.841000E+01
    5.3750  1.716843E+03  6.973667E+01
    5.4250  1.621825E+03  7.101333E+01
    5.4750  1.426036E+03  7.215667E+01
    5.5250  1.298277E+03  7.321667E+01
    5.5750  1.170841E+03  7.419000E+01
    5.6250  1.335240E+03  7.532000E+01
    5.6750  1.478211E+03  7.659333E+01
    5.7250  1.482923E+03  7.789333E+01
    5.7750  1.476040E+03  7.921000E+01
    5.8250  1.538959E+03  8.060667E+01
    5.8750  1.671746E+03  8.215000E+01
    5.9250  1.554900E+03  8.361000E+01
    5.9750  1.305572E+03  8.485667E+01
    6.0250  1.342356E+03  8.616000E+01
    6.0750  1.391265E+03  8.753333E+01
    6.1250  1.315492E+03  8.885333E+01
    6.1750  1.206029E+03  9.008333E+01
    6.2250  1.067738E+03  9.119000E+01
    6.2750  1.253352E+03  9.251000E+01
    6.3250  1.327070E+03  9.393000E+01
    6.3750  1.389131E+03  9.544000E+01
    6.4250  1.292120E+03  9.686667E+01
    6.4750  1.307912E+03  9.833333E+01
    6.5250  1.431375E+03  9.996333E+01
    6.5750  1.513468E+03  1.017133E+02
    6.6250  1.448118E+03  1.034133E+02
    6.6750  1.451678E+03  1.051433E+02
    6.7250  1.617555E+03  1.071000E+02
    6.7750  1.623634E+03  1.090933E+02
    6.8250  1.543747E+03  1.110167E+02
    6.8750  1.378993E+03  1.127600E+02
    6.9250  1.320170E+03  1.144533E+02
    6.9750  1.283379E+03  1.161233E+02
    7.0250  1.199518E+03  1.177067E+02
    7.0750  1.282213E+03  1.194233E+02
    7.1250  1.441034E+03  1.213800E+02
    7.1750  1.358079E+03  1.232500E+02
    7.2250  1.210426E+03  1.249400E+02
    7.2750  1.219747E+03  1.266667E+02
    7.3250  1.154375E+03  1.283233E+02
    7.3750  1.189185E+03  1.300533E+02
    7.4250  1.186786E+03  1.318033E+02
    7.4750  1.186575E+03  1.335767E+02
    7.5250  1.318317E+03  1.355733E+02
    7.5750  1.285768E+03  1.375467E+02
    7.6250  1.541187E+03  1.399433E+02
    7.6750  1.252481E+03  1.419167E+02
    7.7250  1.150696E+03  1.437533E+02
    7.7750  1.216347E+03  1.457200E+02
    7.8250  1.182534E+03  1.476567E+02
    7.8750  1.004789E+03  1.493233E+02
    7.9250  9.782607E+02  1.509667E+02
    7.9750  1.069886E+03  1.527867E+02

g(r)  :OH      HO      

        r      g(r)         n(r)

    2.2250  0.000000E+00  0.000000E+00
    2.2750  0.000000E+00  0.000000E+00
    2.3250  9.221573E+01  1.333333E-02
    2.3750  3.314024E+02  6.333333E-02
    2.4250  7.099268E+02  1.750000E-01
    2.4750  1.363067E+03  3.983333E-01
    2.5250  1.827605E+03  7.100000E-01
    2.5750  2.133219E+03  1.088333E+00
    2.6250  2.993187E+03  1.640000E+00
    2.6750  3.500608E+03  2.310000E+00
    2.7250  4.254421E+03  3.155000E+00
    2.7750  3.916384E+03  3.961667E+00
    2.8250  4.106910E+03  4.838333E+00
    2.8750  4.229158E+03  5.773333E+00
    2.9250  3.408483E+03  6.553333E+00
    2.9750  3.175192E+03  7.305000E+00
    3.0250  3.690764E+03  8.208333E+00
    3.0750  3.723285E+03  9.150000E+00
    3.1250  4.192120E+03  1.024500E+01
    3.1750  3.510990E+03  1.119167E+01
    3.2250  3.672569E+03  1.221333E+01
    3.2750  3.915674E+03  1.333667E+01
    3.3250  3.595894E+03  1.440000E+01
    3.3750  3.769132E+03  1.554833E+01
    3.4250  3.946732E+03  1.678667E+01
    3.4750  4.040381E+03  1.809167E+01
    3.5250  3.515363E+03  1.926000E+01
    3.5750  3.456724E+03  2.044167E+01
    3.6250  3.466348E+03  2.166000E+01
    3.6750  3.400351E+03  2.288833E+01
    3.7250  3.754264E+03  2.428167E+01
    3.7750  3.646729E+03  2.567167E+01
    3.8250  3.556273E+03  2.706333E+01
    3.8750  3.527339E+03  2.848000E+01
    3.9250  3.806117E+03  3.004833E+01
    3.9750  4.420825E+03  3.191667E+01
    4.0250  4.427062E+03  3.383500E+01
    4.0750  5.275970E+03  3.617833E+01
    4.1250  5.148844E+03  3.852167E+01
    4.1750  4.604425E+03  4.066833E+01
    4.2250  4.621757E+03  4.287500E+01
    4.2750  4.258561E+03  4.495667E+01
    4.3250  4.057401E+03  4.698667E+01
    4.3750  4.088900E+03  4.908000E+01
    4.4250  3.672420E+03  5.100333E+01
    4.4750  3.821074E+03  5.305000E+01
    4.5250  4.281837E+03  5.539500E+01
    4.5750  4.805014E+03  5.808500E+01
    4.6250  5.202731E+03  6.106167E+01
    4.6750  5.283062E+03  6.415000E+01
    4.7250  6.000790E+03  6.773333E+01
    4.7750  6.127207E+03  7.147000E+01
    4.8250  6.570987E+03  7.556167E+01
    4.8750  6.880000E+03  7.993500E+01
    4.9250  6.805239E+03  8.435000E+01
    4.9750  6.840337E+03  8.887833E+01
    5.0250  6.564227E+03  9.331167E+01
    5.0750  5.581483E+03  9.715667E+01
    5.1250  5.646293E+03  1.011233E+02
    5.1750  5.328305E+03  1.049400E+02
    5.2250  4.708700E+03  1.083783E+02
    5.2750  4.315302E+03  1.115900E+02
    5.3250  4.217064E+03  1.147883E+02
    5.3750  4.097993E+03  1.179550E+02
    5.4250  3.993161E+03  1.210983E+02
    5.4750  4.115964E+03  1.243983E+02
    5.5250  4.013226E+03  1.276750E+02
    5.5750  3.887432E+03  1.309067E+02
    5.6250  3.915129E+03  1.342200E+02
    5.6750  3.919968E+03  1.375967E+02
    5.7250  3.775749E+03  1.409067E+02
    5.7750  3.890019E+03  1.443767E+02
    5.8250  4.144906E+03  1.481383E+02
    5.8750  4.291296E+03  1.521000E+02
    5.9250  4.433950E+03  1.562633E+02
    5.9750  4.710882E+03  1.607617E+02
    6.0250  4.507708E+03  1.651383E+02
    6.0750  4.231201E+03  1.693150E+02
    6.1250  4.059423E+03  1.733883E+02
    6.1750  4.315884E+03  1.777900E+02
    6.2250  3.885023E+03  1.818167E+02
    6.2750  3.805949E+03  1.858250E+02
    6.3250  3.792742E+03  1.898833E+02
    6.3750  3.820877E+03  1.940367E+02
    6.4250  3.723903E+03  1.981483E+02
    6.4750  3.841992E+03  2.024567E+02
    6.5250  3.885787E+03  2.068817E+02
    6.5750  4.008529E+03  2.115167E+02
    6.6250  3.681344E+03  2.158383E+02
    6.6750  3.346692E+03  2.198267E+02
    6.7250  3.620899E+03  2.242067E+02
    6.7750  3.594803E+03  2.286200E+02
    6.8250  3.330963E+03  2.327700E+02
    6.8750  3.444845E+03  2.371250E+02
    6.9250  3.504428E+03  2.416200E+02
    6.9750  3.413380E+03  2.460617E+02
    7.0250  3.385166E+03  2.505300E+02
    7.0750  3.399732E+03  2.550817E+02
    7.1250  3.430741E+03  2.597400E+02
    7.1750  3.093805E+03  2.640000E+02
    7.2250  2.979510E+03  2.681600E+02
    7.2750  2.924567E+03  2.723000E+02
    7.3250  2.912650E+03  2.764800E+02
    7.3750  2.900786E+03  2.807000E+02
    7.4250  3.089034E+03  2.852550E+02
    7.4750  3.025544E+03  2.897767E+02
    7.5250  2.961261E+03  2.942617E+02
    7.5750  2.762663E+03  2.985017E+02
    7.6250  2.572217E+03  3.025017E+02
    7.6750  2.477458E+03  3.064050E+02
    7.7250  2.436093E+03  3.102933E+02
    7.7750  2.508973E+03  3.143500E+02
    7.8250  2.514666E+03  3.184683E+02
    7.8750  2.436614E+03  3.225100E+02
    7.9250  2.412911E+03  3.265633E+02
    7.9750  2.318086E+03  3.305067E+02

g(r)  :OH      H3      

        r      g(r)         n(r)


g(r)  :OH      NB      

        r      g(r)         n(r)

    1.5250  0.000000E+00  0.000000E+00
    1.5750  0.000000E+00  0.000000E+00
    1.6250  4.719181E+01  1.666667E-03
    1.6750  8.883330E+01  5.000000E-03
    1.7250  1.256378E+02  1.000000E-02
    1.7750  1.186598E+02  1.500000E-02
    1.8250  2.244947E+02  2.500000E-02
    1.8750  4.253639E+02  4.500000E-02
    1.9250  3.362961E+02  6.166667E-02
    1.9750  2.236394E+02  7.333333E-02
    2.0250  2.431227E+02  8.666667E-02
    2.0750  2.026042E+02  9.833333E-02
    2.1250  3.311700E+02  1.183333E-01
    2.1750  6.585822E+02  1.600000E-01
    2.2250  8.306982E+02  2.150000E-01
    2.2750  8.909003E+02  2.766667E-01
    2.3250  1.083535E+03  3.550000E-01
    2.3750  9.942072E+02  4.300000E-01
    2.4250  8.476738E+02  4.966667E-01
    2.4750  1.078247E+03  5.850000E-01
    2.5250  1.681006E+03  7.283333E-01
    2.5750  1.804308E+03  8.883333E-01
    2.6250  2.025601E+03  1.075000E+00
    2.6750  2.734306E+03  1.336667E+00
    2.7250  2.970542E+03  1.631667E+00
    2.7750  3.997301E+03  2.043333E+00
    2.8250  4.294297E+03  2.501667E+00
    2.8750  4.975480E+03  3.051667E+00
    2.9250  5.025328E+03  3.626667E+00
    2.9750  5.069043E+03  4.226667E+00
    3.0250  5.951527E+03  4.955000E+00
    3.0750  7.380671E+03  5.888333E+00
    3.1250  7.656840E+03  6.888333E+00
    3.1750  7.615386E+03  7.915000E+00
    3.2250  8.531384E+03  9.101667E+00
    3.2750  9.283749E+03  1.043333E+01
    3.3250  8.961553E+03  1.175833E+01
    3.3750  9.693617E+03  1.323500E+01
    3.4250  8.892098E+03  1.463000E+01
    3.4750  9.319193E+03  1.613500E+01
    3.5250  9.588265E+03  1.772833E+01
    3.5750  9.799740E+03  1.940333E+01
    3.6250  9.787335E+03  2.112333E+01
    3.6750  9.033768E+03  2.275500E+01
    3.7250  9.385661E+03  2.449667E+01
    3.7750  9.313587E+03  2.627167E+01
    3.8250  9.523145E+03  2.813500E+01
    3.8750  9.669057E+03  3.007667E+01
    3.9250  9.505179E+03  3.203500E+01
    3.9750  9.685589E+03  3.408167E+01
    4.0250  9.561839E+03  3.615333E+01
    4.0750  9.493744E+03  3.826167E+01
    4.1250  9.199073E+03  4.035500E+01
    4.1750  9.673582E+03  4.261000E+01
    4.2250  9.494849E+03  4.487667E+01
    4.2750  9.430889E+03  4.718167E+01
    4.3250  9.613841E+03  4.958667E+01
    4.3750  9.701370E+03  5.207000E+01
    4.4250  9.381536E+03  5.452667E+01
    4.4750  9.446889E+03  5.705667E+01
    4.5250  9.677500E+03  5.970667E+01
    4.5750  1.030071E+04  6.259000E+01
    4.6250  1.103468E+04  6.574667E+01
    4.6750  1.141575E+04  6.908333E+01
    4.7250  1.185644E+04  7.262333E+01
    4.7750  1.139081E+04  7.609667E+01
    4.8250  1.103283E+04  7.953167E+01
    4.8750  1.118524E+04  8.308667E+01
    4.9250  1.168374E+04  8.687667E+01
    4.9750  1.216507E+04  9.090333E+01
    5.0250  1.266945E+04  9.518167E+01
    5.0750  1.245007E+04  9.947000E+01
    5.1250  1.282515E+04  1.039750E+02
    5.1750  1.215970E+04  1.083300E+02
    5.2250  1.311041E+04  1.131167E+02
    5.2750  1.292127E+04  1.179250E+02
    5.3250  1.376095E+04  1.231433E+02
    5.3750  1.297985E+04  1.281583E+02
    5.4250  1.402476E+04  1.336783E+02
    5.4750  1.372820E+04  1.391817E+02
    5.5250  1.376663E+04  1.448017E+02
    5.5750  1.472372E+04  1.509217E+02
    5.6250  1.393140E+04  1.568167E+02
    5.6750  1.446093E+04  1.630450E+02
    5.7250  1.426267E+04  1.692967E+02
    5.7750  1.499582E+04  1.759850E+02
    5.8250  1.509209E+04  1.828333E+02
    5.8750  1.494461E+04  1.897317E+02
    5.9250  1.450175E+04  1.965400E+02
    5.9750  1.481161E+04  2.036117E+02
    6.0250  1.425095E+04  2.105300E+02
    6.0750  1.475011E+04  2.178100E+02
    6.1250  1.500857E+04  2.253400E+02
    6.1750  1.504758E+04  2.330133E+02
    6.2250  1.590029E+04  2.412533E+02
    6.2750  1.545484E+04  2.493917E+02
    6.3250  1.540772E+04  2.576350E+02
    6.3750  1.553803E+04  2.660800E+02
    6.4250  1.586470E+04  2.748383E+02
    6.4750  1.560577E+04  2.835883E+02
    6.5250  1.613443E+04  2.927750E+02
    6.5750  1.598799E+04  3.020183E+02
    6.6250  1.680669E+04  3.118833E+02
    6.6750  1.766628E+04  3.224100E+02
    6.7250  1.720340E+04  3.328150E+02
    6.7750  1.760747E+04  3.436233E+02
    6.8250  1.725947E+04  3.543750E+02
    6.8750  1.758941E+04  3.654933E+02
    6.9250  1.745587E+04  3.766883E+02
    6.9750  1.738070E+04  3.879967E+02
    7.0250  1.775034E+04  3.997117E+02
    7.0750  1.757752E+04  4.114783E+02
    7.1250  1.761891E+04  4.234400E+02
    7.1750  1.781238E+04  4.357033E+02
    7.2250  1.757624E+04  4.479733E+02
    7.2750  1.771223E+04  4.605100E+02
    7.3250  1.794044E+04  4.733833E+02
    7.3750  1.863285E+04  4.869367E+02
    7.4250  1.908804E+04  5.010100E+02
    7.4750  1.941790E+04  5.155200E+02
    7.5250  1.997724E+04  5.306483E+02
    7.5750  2.043980E+04  5.463333E+02
    7.6250  2.065276E+04  5.623917E+02
    7.6750  2.072094E+04  5.787150E+02
    7.7250  2.055800E+04  5.951217E+02
    7.7750  2.015218E+04  6.114133E+02
    7.8250  1.996060E+04  6.277583E+02
    7.8750  2.076297E+04  6.449783E+02
    7.9250  2.053752E+04  6.622283E+02
    7.9750  2.051986E+04  6.796817E+02

g(r)  :OH      N3      

        r      g(r)         n(r)

    3.9750  0.000000E+00  0.000000E+00
    4.0250  0.000000E+00  0.000000E+00
    4.0750  3.752468E+01  8.333333E-03
    4.1250  2.197231E+01  1.333333E-02
    4.1750  6.434755E+01  2.833333E-02
    4.2250  4.188904E+01  3.833333E-02
    4.2750  6.819153E+01  5.500000E-02
    4.3250  1.998719E+01  6.000000E-02
    4.3750  3.255493E+01  6.833333E-02
    4.4250  1.272936E+01  7.166667E-02
    4.4750  3.733948E+01  8.166667E-02
    4.5250  3.651887E+01  9.166667E-02
    4.5750  5.954169E+01  1.083333E-01
    4.6250  7.573965E+01  1.300000E-01
    4.6750  7.983040E+01  1.533333E-01
    4.7250  6.698556E+01  1.733333E-01
    4.7750  5.465840E+01  1.900000E-01
    4.8250  5.888461E+01  2.083333E-01
    4.8750  3.146341E+01  2.183333E-01
    4.9250  1.130353E+02  2.550000E-01
    4.9750  7.552819E+01  2.800000E-01
    5.0250  1.530008E+02  3.316667E-01
    5.0750  5.322611E+01  3.500000E-01
    5.1250  8.066133E+01  3.783333E-01
    5.1750  6.514958E+01  4.016667E-01
    5.2250  8.673320E+01  4.333333E-01
    5.2750  9.405432E+01  4.683333E-01
    5.3250  1.098766E+02  5.100000E-01
    5.3750  9.921456E+01  5.483333E-01
    5.4250  4.234529E+01  5.650000E-01
    5.4750  6.652063E+01  5.916667E-01
    5.5250  1.061484E+02  6.350000E-01
    5.5750  8.420430E+01  6.700000E-01
    5.6250  1.851218E+02  7.483333E-01
    5.6750  6.965393E+01  7.783333E-01
    5.7250  1.292804E+02  8.350000E-01
    5.7750  8.220981E+01  8.716667E-01
    5.8250  1.542632E+02  9.416667E-01
    5.8750  1.552593E+02  1.013333E+00
    5.9250  1.100500E+02  1.065000E+00
    5.9750  9.425254E+01  1.110000E+00
    6.0250  1.167266E+02  1.166667E+00
    6.0750  1.148131E+02  1.223333E+00
    6.1250  1.162682E+02  1.281667E+00
    6.1750  1.372716E+02  1.351667E+00
    6.2250  1.801004E+02  1.445000E+00
    6.2750  2.057270E+02  1.553333E+00
    6.3250  1.869113E+02  1.653333E+00
    6.3750  1.594588E+02  1.740000E+00
    6.4250  2.324609E+02  1.868333E+00
    6.4750  2.110495E+02  1.986667E+00
    6.5250  1.668474E+02  2.081667E+00
    6.5750  1.326087E+02  2.158333E+00
    6.6250  1.930824E+02  2.271667E+00
    6.6750  1.734182E+02  2.375000E+00
    6.7250  1.322703E+02  2.455000E+00
    6.7750  1.900575E+02  2.571667E+00
    6.8250  1.632038E+02  2.673333E+00
    6.8750  1.107413E+02  2.743333E+00
    6.9250  1.637219E+02  2.848333E+00
    6.9750  1.716296E+02  2.960000E+00
    7.0250  1.212145E+02  3.040000E+00
    7.0750  1.195072E+02  3.120000E+00
    7.1250  1.104711E+02  3.195000E+00
    7.1750  1.210409E+02  3.278333E+00
    7.2250  1.002720E+02  3.348333E+00
    7.2750  1.130267E+02  3.428333E+00
    7.3250  1.254251E+02  3.518333E+00
    7.3750  1.489345E+02  3.626667E+00
    7.4250  2.260545E+02  3.793333E+00
    7.4750  2.096580E+02  3.950000E+00
    7.5250  1.760691E+02  4.083333E+00
    7.5750  1.368300E+02  4.188333E+00
    7.6250  1.629071E+02  4.315000E+00
    7.6750  1.650228E+02  4.445000E+00
    7.7250  1.273911E+02  4.546667E+00
    7.7750  1.793596E+02  4.691667E+00
    7.8250  1.424740E+02  4.808333E+00
    7.8750  1.245939E+02  4.911667E+00
    7.9250  1.349325E+02  5.025000E+00
    7.9750  1.489219E+02  5.151667E+00

g(r)  :OH      OW      

        r      g(r)         n(r)


g(r)  :OH      HW      

        r      g(r)         n(r)

    2.8250  0.000000E+00  0.000000E+00
    2.8750  0.000000E+00  0.000000E+00
    2.9250  5.840485E-03  1.666667E-03
    2.9750  3.387492E-02  1.166667E-02
    3.0250  3.822510E-02  2.333333E-02
    3.0750  2.113836E-02  3.000000E-02
    3.1250  4.093473E-02  4.333333E-02
    3.1750  9.913905E-02  7.666667E-02
    3.2250  4.804443E-02  9.333333E-02
    3.2750  4.658865E-02  1.100000E-01
    3.3250  1.039555E-01  1.483333E-01
    3.3750  6.141631E-02  1.716667E-01
    3.4250  7.667519E-02  2.016667E-01
    3.4750  1.282791E-01  2.533333E-01
    3.5250  1.367302E-01  3.100000E-01
    3.5750  1.016542E-01  3.533333E-01
    3.6250  9.126401E-02  3.933333E-01
    3.6750  1.553957E-01  4.633333E-01
    3.7250  1.692583E-01  5.416667E-01
    3.7750  1.507785E-01  6.133333E-01
    3.8250  1.844318E-01  7.033333E-01
    3.8750  1.730474E-01  7.900000E-01
    3.9250  1.037949E-01  8.433333E-01
    3.9750  1.170127E-01  9.050000E-01
    4.0250  1.665588E-01  9.950000E-01
    4.0750  1.324046E-01  1.068333E+00
    4.1250  1.321510E-01  1.143333E+00
    4.1750  1.032038E-01  1.203333E+00
    4.2250  8.397963E-02  1.253333E+00
    4.2750  5.741869E-02  1.288333E+00
    4.3250  4.274193E-02  1.315000E+00
    4.3750  8.876245E-02  1.371667E+00
    4.4250  7.655989E-02  1.421667E+00
    4.4750  5.739161E-02  1.460000E+00
    4.5250  5.124941E-02  1.495000E+00
    4.5750  4.058575E-02  1.523333E+00
    4.6250  4.905720E-02  1.558333E+00
    4.6750  8.916788E-02  1.623333E+00
    4.7250  6.714672E-02  1.673333E+00
    4.7750  9.862182E-02  1.748333E+00
    4.8250  8.800281E-02  1.816667E+00
    4.8750  1.429773E-01  1.930000E+00
    4.9250  1.483295E-01  2.050000E+00
    4.9750  1.554577E-01  2.178333E+00
    5.0250  1.306109E-01  2.288333E+00
    5.0750  1.765538E-01  2.440000E+00
    5.1250  2.225901E-01  2.635000E+00
    5.1750  1.586010E-01  2.776667E+00
    5.2250  1.757141E-01  2.936667E+00
    5.2750  1.257075E-01  3.053333E+00
    5.3250  1.251201E-01  3.171667E+00
    5.3750  9.685882E-02  3.265000E+00
    5.4250  1.069668E-01  3.370000E+00
    5.4750  1.166912E-01  3.486667E+00
    5.5250  1.129517E-01  3.601667E+00
    5.5750  1.205813E-01  3.726667E+00
    5.6250  1.010749E-01  3.833333E+00
    5.6750  9.775010E-02  3.938333E+00
    5.7250  7.623027E-02  4.021667E+00
    5.7750  8.540423E-02  4.116667E+00
    5.8250  1.369619E-01  4.271667E+00
    5.8750  9.120810E-02  4.376667E+00
    5.9250  7.544106E-02  4.465000E+00
    5.9750  5.318834E-02  4.528333E+00
    6.0250  4.542642E-02  4.583333E+00
    6.0750  3.926578E-02  4.631667E+00
    6.1250  2.797151E-02  4.666667E+00
    6.1750  4.586728E-02  4.725000E+00
    6.2250  6.060773E-02  4.803333E+00
    6.2750  5.710761E-02  4.878333E+00
    6.3250  3.497405E-02  4.925000E+00
    6.3750  4.426404E-02  4.985000E+00
    6.4250  2.420989E-02  5.018333E+00
    6.4750  4.171551E-02  5.076667E+00
    6.5250  2.816821E-02  5.116667E+00
    6.5750  2.427375E-02  5.151667E+00
    6.6250  4.098641E-02  5.211667E+00
    6.6750  5.271139E-02  5.290000E+00
    6.7250  4.972069E-02  5.365000E+00
    6.7750  5.443280E-02  5.448333E+00
    6.8250  5.149264E-02  5.528333E+00
    6.8750  4.440309E-02  5.598333E+00
    6.9250  6.147829E-02  5.696667E+00
    6.9750  5.546445E-02  5.786667E+00
    7.0250  4.050202E-02  5.853333E+00
    7.0750  5.889908E-02  5.951667E+00
    7.1250  5.216937E-02  6.040000E+00
    7.1750  4.853283E-02  6.123333E+00
    7.2250  7.275241E-02  6.250000E+00
    7.2750  6.420257E-02  6.363333E+00
    7.3250  6.239777E-02  6.475000E+00
    7.3750  4.409880E-02  6.555000E+00
    7.4250  4.260048E-02  6.633333E+00
    7.4750  7.422758E-02  6.771667E+00
    7.5250  6.088996E-02  6.886667E+00
    7.5750  3.396323E-02  6.951667E+00
    7.6250  3.695714E-02  7.023333E+00
    7.6750  4.156703E-02  7.105000E+00
    7.7250  7.285040E-02  7.250000E+00
    7.7750  4.711767E-02  7.345000E+00
    7.8250  3.019554E-02  7.406667E+00
    7.8750  3.867674E-02  7.486667E+00
    7.9250  3.262084E-02  7.555000E+00
    7.9750  3.849856E-02  7.636667E+00

g(r)  :HO      HO      

        r      g(r)         n(r)

    2.7250  0.000000E+00  0.000000E+00
    2.7750  0.000000E+00  0.000000E+00
    2.8250  1.561563E+01  3.333333E-03
    2.8750  3.015442E+01  1.000000E-02
    2.9250  4.369851E+01  2.000000E-02
    2.9750  5.632270E+01  3.333333E-02
    3.0250  4.085717E+01  4.333333E-02
    3.0750  2.635954E+01  5.000000E-02
    3.1250  1.276140E+01  5.333333E-02
    3.1750  0.000000E+00  5.333333E-02
    3.2250  1.198228E+01  5.666667E-02
    3.2750  0.000000E+00  5.666667E-02
    3.3250  0.000000E+00  5.666667E-02
    3.3750  0.000000E+00  5.666667E-02
    3.4250  1.062377E+01  6.000000E-02
    3.4750  1.032026E+01  6.333333E-02
    3.5250  3.008870E+01  7.333333E-02
    3.5750  9.750985E+00  7.666667E-02
    3.6250  7.587081E+01  1.033333E-01
    3.6750  7.382038E+01  1.300000E-01
    3.7250  8.981494E+01  1.633333E-01
    3.7750  8.745153E+00  1.666667E-01
    3.8250  1.277703E+02  2.166667E-01
    3.8750  2.074905E+02  3.000000E-01
    3.9250  3.235806E+02  4.333333E-01
    3.9750  6.152084E+02  6.933333E-01
    4.0250  8.615655E+02  1.066667E+00
    4.0750  8.630676E+02  1.450000E+00
    4.1250  5.053631E+02  1.680000E+00
    4.1750  3.789356E+02  1.856667E+00
    4.2250  4.258719E+02  2.060000E+00
    4.2750  4.296067E+02  2.270000E+00
    4.3250  5.263295E+02  2.533333E+00
    4.3750  4.883240E+02  2.783333E+00
    4.4250  1.782110E+02  2.876667E+00
    4.4750  4.978598E+01  2.903333E+00
    4.5250  7.303774E+01  2.943333E+00
    4.5750  5.358752E+01  2.973333E+00
    4.6250  1.573054E+02  3.063333E+00
    4.6750  2.109803E+02  3.186667E+00
    4.7250  1.786282E+02  3.293333E+00
    4.7750  1.803727E+02  3.403333E+00
    4.8250  1.284755E+02  3.483333E+00
    4.8750  1.048780E+02  3.550000E+00
    4.9250  8.734547E+01  3.606667E+00
    4.9750  9.063383E+01  3.666667E+00
    5.0250  8.390365E+01  3.723333E+00
    5.0750  7.258106E+01  3.773333E+00
    5.1250  7.117176E+01  3.823333E+00
    5.1750  7.911020E+01  3.880000E+00
    5.2250  6.847358E+01  3.930000E+00
    5.2750  9.405432E+01  4.000000E+00
    5.3250  1.186667E+02  4.090000E+00
    5.3750  1.294103E+02  4.190000E+00
    5.4250  2.328991E+02  4.373333E+00
    5.4750  1.995619E+02  4.533333E+00
    5.5250  1.959663E+02  4.693333E+00
    5.5750  1.202919E+02  4.793333E+00
    5.6250  9.453029E+01  4.873333E+00
    5.6750  5.417528E+01  4.920000E+00
    5.7250  8.365205E+01  4.993333E+00
    5.7750  8.594662E+01  5.070000E+00
    5.8250  1.395715E+02  5.196667E+00
    5.8750  9.387774E+01  5.283333E+00
    5.9250  1.278000E+02  5.403333E+00
    5.9750  7.679837E+01  5.476667E+00
    6.0250  9.612782E+01  5.570000E+00
    6.0750  8.104456E+01  5.650000E+00
    6.1250  8.304874E+01  5.733333E+00
    6.1750  4.902557E+01  5.783333E+00
    6.2250  9.648235E+01  5.883333E+00
    6.2750  1.107761E+02  6.000000E+00
    6.3250  1.028012E+02  6.110000E+00
    6.3750  1.318601E+02  6.253333E+00
    6.4250  1.207589E+02  6.386667E+00
    6.4750  1.337638E+02  6.536667E+00
    6.5250  1.580659E+02  6.716667E+00
    6.5750  1.066635E+02  6.840000E+00
    6.6250  1.760457E+02  7.046667E+00
    6.6750  1.650270E+02  7.243333E+00
    6.7250  1.267590E+02  7.396667E+00
    6.7750  1.167496E+02  7.540000E+00
    6.8250  1.310981E+02  7.703333E+00
    6.8750  1.423817E+02  7.883333E+00
    6.9250  1.429318E+02  8.066667E+00
    6.9750  9.734216E+01  8.193333E+00
    7.0250  1.262651E+02  8.360000E+00
    7.0750  1.170175E+02  8.516667E+00
    7.1250  1.792087E+02  8.760000E+00
    7.1750  1.549323E+02  8.973333E+00
    7.2250  1.599577E+02  9.196667E+00
    7.2750  9.889839E+01  9.336667E+00
    7.3250  1.277478E+02  9.520000E+00
    7.3750  1.993431E+02  9.810000E+00
    7.4250  9.042179E+01  9.943333E+00
    7.4750  9.590739E+01  1.008667E+01
    7.5250  1.210475E+02  1.027000E+01
    7.5750  1.129391E+02  1.044333E+01
    7.6250  1.200368E+02  1.063000E+01
    7.6750  1.502131E+02  1.086667E+01
    7.7250  1.524516E+02  1.111000E+01
    7.7750  1.092650E+02  1.128667E+01
    7.8250  1.119438E+02  1.147000E+01
    7.8750  1.587567E+02  1.173333E+01
    7.9250  1.349325E+02  1.196000E+01
    7.9750  1.332459E+02  1.218667E+01

g(r)  :HO      H3      

        r      g(r)         n(r)

    2.4250  0.000000E+00  0.000000E+00
    2.4750  0.000000E+00  0.000000E+00
    2.5250  2.443322E+00  1.666667E-03
    2.5750  7.048080E+00  6.666667E-03
    2.6250  4.521431E+00  1.000000E-02
    2.6750  4.571690E+01  4.500000E-02
    2.7250  6.083737E+01  9.333333E-02
    2.7750  8.496288E+01  1.633333E-01
    2.8250  3.318321E+01  1.916667E-01
    2.8750  2.638512E+01  2.150000E-01
    2.9250  1.456617E+01  2.283333E-01
    2.9750  1.408068E+01  2.416667E-01
    3.0250  1.191667E+01  2.533333E-01
    3.0750  1.647471E+01  2.700000E-01
    3.1250  1.914210E+01  2.900000E-01
    3.1750  2.472528E+01  3.166667E-01
    3.2250  6.440476E+01  3.883333E-01
    3.2750  1.307161E+02  5.383333E-01
    3.3250  1.239963E+02  6.850000E-01
    3.3750  1.162468E+02  8.266667E-01
    3.4250  9.959787E+01  9.516667E-01
    3.4750  8.643216E+01  1.063333E+00
    3.5250  8.775870E+01  1.180000E+00
    3.5750  9.263436E+01  1.306667E+00
    3.6250  9.839496E+01  1.445000E+00
    3.6750  7.151349E+01  1.548333E+00
    3.7250  8.756956E+01  1.678333E+00
    3.7750  3.716690E+01  1.735000E+00
    3.8250  1.597129E+01  1.760000E+00
    3.8750  9.337073E+00  1.775000E+00
    3.9250  1.617903E+01  1.801667E+00
    3.9750  1.084502E+01  1.820000E+00
    4.0250  1.538510E+01  1.846667E+00
    4.0750  1.688611E+01  1.876667E+00
    4.1250  1.281718E+01  1.900000E+00
    4.1750  1.072459E+01  1.920000E+00
    4.2250  2.967140E+01  1.976667E+00
    4.2750  2.301464E+01  2.021667E+00
    4.3250  1.082640E+01  2.043333E+00
    4.3750  1.790521E+01  2.080000E+00
    4.4250  2.068521E+01  2.123333E+00
    4.4750  7.779059E+00  2.140000E+00
    4.5250  1.445539E+01  2.171667E+00
    4.5750  8.931253E+00  2.191667E+00
    4.6250  1.602185E+01  2.228333E+00
    4.6750  1.211711E+01  2.256667E+00
    4.7250  6.279897E+00  2.271667E+00
    4.7750  9.565220E+00  2.295000E+00
    4.8250  1.739773E+01  2.338333E+00
    4.8750  1.442073E+01  2.375000E+00
    4.9250  9.633691E+00  2.400000E+00
    4.9750  1.007043E+01  2.426667E+00
    5.0250  9.871018E+00  2.453333E+00
    5.0750  6.653264E+00  2.471667E+00
    5.1250  1.008267E+01  2.500000E+00
    5.1750  1.163385E+01  2.533333E+00
    5.2250  1.426533E+01  2.575000E+00
    5.2750  1.511587E+01  2.620000E+00
    5.3250  2.197532E+01  2.686667E+00
    5.3750  3.127416E+01  2.783333E+00
    5.4250  3.228828E+01  2.885000E+00
    5.4750  3.170124E+01  2.986667E+00
    5.5250  3.419203E+01  3.098333E+00
    5.5750  2.606324E+01  3.185000E+00
    5.6250  2.461726E+01  3.268333E+00
    5.6750  2.418539E+01  3.351667E+00
    5.7250  1.616006E+01  3.408333E+00
    5.7750  2.242086E+01  3.488333E+00
    5.8250  2.525142E+01  3.580000E+00
    5.8750  1.444273E+01  3.633333E+00
    5.9250  1.020625E+01  3.671667E+00
    5.9750  6.545315E+00  3.696667E+00
    6.0250  1.029941E+01  3.736667E+00
    6.0750  7.175821E+00  3.765000E+00
    6.1250  1.328780E+01  3.818333E+00
    6.1750  2.165296E+01  3.906667E+00
    6.2250  1.407034E+01  3.965000E+00
    6.2750  1.899018E+01  4.045000E+00
    6.3250  9.345565E+00  4.085000E+00
    6.3750  1.341600E+01  4.143333E+00
    6.4250  1.320801E+01  4.201667E+00
    6.4750  1.151855E+01  4.253333E+00
    6.5250  5.854293E+00  4.280000E+00
    6.5750  9.369090E+00  4.323333E+00
    6.6250  7.098618E+00  4.356667E+00
    6.6750  5.943770E+00  4.385000E+00
    6.7250  7.577985E+00  4.421667E+00
    6.7750  7.466547E+00  4.458333E+00
    6.8250  4.682076E+00  4.481667E+00
    6.8750  6.591744E+00  4.515000E+00
    6.9250  5.847210E+00  4.545000E+00
    6.9750  3.522249E+00  4.563333E+00
    7.0250  4.103614E+00  4.585000E+00
    7.0750  1.027015E+01  4.640000E+00
    7.1250  1.012652E+01  4.695000E+00
    7.1750  7.565055E+00  4.736667E+00
    7.2250  1.432457E+01  4.816667E+00
    7.2750  9.124554E+00  4.868333E+00
    7.3250  9.290748E+00  4.921667E+00
    7.3750  1.918964E+01  5.033333E+00
    7.4250  1.328070E+01  5.111667E+00
    7.4750  1.143082E+01  5.180000E+00
    7.5250  1.953266E+01  5.298333E+00
    7.5750  1.791822E+01  5.408333E+00
    7.6250  2.036339E+01  5.535000E+00
    7.6750  1.454528E+01  5.626667E+00
    7.7250  8.614560E+00  5.681667E+00
    7.7750  9.534921E+00  5.743333E+00
    7.8250  7.632534E+00  5.793333E+00
    7.8750  7.284724E+00  5.841667E+00
    7.9250  6.945055E+00  5.888333E+00
    7.9750  7.837992E+00  5.941667E+00

g(r)  :HO      NB      

        r      g(r)         n(r)

    1.6750  0.000000E+00  0.000000E+00
    1.7250  0.000000E+00  0.000000E+00
    1.7750  1.582130E+02  6.666667E-03
    1.8250  5.612366E+02  3.166667E-02
    1.8750  9.216218E+02  7.500000E-02
    1.9250  1.614221E+03  1.550000E-01
    1.9750  2.204445E+03  2.700000E-01
    2.0250  1.276394E+03  3.400000E-01
    2.0750  1.186682E+03  4.083333E-01
    2.1250  6.071450E+02  4.450000E-01
    2.1750  2.107463E+02  4.583333E-01
    2.2250  3.272448E+02  4.800000E-01
    2.2750  5.056461E+02  5.150000E-01
    2.3250  2.074854E+02  5.300000E-01
    2.3750  3.755894E+02  5.583333E-01
    2.4250  3.178777E+02  5.833333E-01
    2.4750  2.644757E+02  6.050000E-01
    2.5250  1.172795E+02  6.150000E-01
    2.5750  2.443334E+02  6.366667E-01
    2.6250  1.085143E+02  6.466667E-01
    2.6750  2.264075E+02  6.683333E-01
    2.7250  3.020890E+02  6.983333E-01
    2.7750  2.265677E+02  7.216667E-01
    2.8250  5.309313E+02  7.783333E-01
    2.8750  4.673935E+02  8.300000E-01
    2.9250  3.495880E+02  8.700000E-01
    2.9750  5.632270E+02  9.366667E-01
    3.0250  7.081909E+02  1.023333E+00
    3.0750  4.876515E+02  1.085000E+00
    3.1250  5.615016E+02  1.158333E+00
    3.1750  7.664837E+02  1.261667E+00
    3.2250  4.912735E+02  1.330000E+00
    3.2750  6.739142E+02  1.426667E+00
    3.3250  9.806983E+02  1.571667E+00
    3.3750  1.115969E+03  1.741667E+00
    3.4250  1.200486E+03  1.930000E+00
    3.4750  4.953724E+02  2.010000E+00
    3.5250  7.522174E+02  2.135000E+00
    3.5750  4.777983E+02  2.216667E+00
    3.6250  5.595472E+02  2.315000E+00
    3.6750  4.336947E+02  2.393333E+00
    3.7250  4.041672E+02  2.468333E+00
    3.7750  4.547479E+02  2.555000E+00
    3.8250  4.855271E+02  2.650000E+00
    3.8750  5.394753E+02  2.758333E+00
    3.9250  4.611023E+02  2.853333E+00
    3.9750  7.019686E+02  3.001667E+00
    4.0250  5.615561E+02  3.123333E+00
    4.0750  7.354837E+02  3.286667E+00
    4.1250  9.301610E+02  3.498333E+00
    4.1750  7.149728E+02  3.665000E+00
    4.2250  7.749472E+02  3.850000E+00
    4.2750  6.955536E+02  4.020000E+00
    4.3250  5.929534E+02  4.168333E+00
    4.3750  5.469229E+02  4.308333E+00
    4.4250  5.537270E+02  4.453333E+00
    4.4750  5.227528E+02  4.593333E+00
    4.5250  5.112642E+02  4.733333E+00
    4.5750  7.502252E+02  4.943333E+00
    4.6250  7.107875E+02  5.146667E+00
    4.6750  7.013671E+02  5.351667E+00
    4.7250  6.921842E+02  5.558333E+00
    4.7750  8.253419E+02  5.810000E+00
    4.8250  6.852028E+02  6.023333E+00
    4.8750  8.128049E+02  6.281667E+00
    4.9250  6.627980E+02  6.496667E+00
    4.9750  7.703876E+02  6.751667E+00
    5.0250  7.995524E+02  7.021667E+00
    5.0750  8.709727E+02  7.321667E+00
    5.1250  8.398268E+02  7.616667E+00
    5.1750  7.771414E+02  7.895000E+00
    5.2250  7.760339E+02  8.178333E+00
    5.2750  9.987673E+02  8.550000E+00
    5.3250  9.449388E+02  8.908333E+00
    5.3750  9.274405E+02  9.266667E+00
    5.4250  9.570035E+02  9.643333E+00
    5.4750  9.271313E+02  1.001500E+01
    5.5250  8.614351E+02  1.036667E+01
    5.5750  1.042529E+03  1.080000E+01
    5.6250  9.886293E+02  1.121833E+01
    5.6750  9.712853E+02  1.163667E+01
    5.7250  1.182536E+03  1.215500E+01
    5.7750  1.236884E+03  1.270667E+01
    5.8250  1.039440E+03  1.317833E+01
    5.8750  1.072373E+03  1.367333E+01
    5.9250  9.478500E+02  1.411833E+01
    5.9750  9.948879E+02  1.459333E+01
    6.0250  9.921764E+02  1.507500E+01
    6.0750  1.087348E+03  1.561167E+01
    6.1250  1.033126E+03  1.613000E+01
    6.1750  1.192955E+03  1.673833E+01
    6.2250  1.161004E+03  1.734000E+01
    6.2750  9.115288E+02  1.782000E+01
    6.3250  9.781692E+02  1.834333E+01
    6.3750  1.021149E+03  1.889833E+01
    6.4250  1.083811E+03  1.949667E+01
    6.4750  1.129561E+03  2.013000E+01
    6.5250  1.062554E+03  2.073500E+01
    6.5750  1.049338E+03  2.134167E+01
    6.6250  9.739304E+02  2.191333E+01
    6.6750  9.398150E+02  2.247333E+01
    6.7250  8.900688E+02  2.301167E+01
    6.7750  1.018165E+03  2.363667E+01
    6.8250  1.099619E+03  2.432167E+01
    6.8750  8.463799E+02  2.485667E+01
    6.9250  9.433500E+02  2.546167E+01
    6.9750  1.034901E+03  2.613500E+01
    7.0250  1.113658E+03  2.687000E+01
    7.0750  9.909141E+02  2.753333E+01
    7.1250  1.094891E+03  2.827667E+01
    7.1750  1.268508E+03  2.915000E+01
    7.2250  1.095829E+03  2.991500E+01
    7.2750  9.866292E+02  3.061333E+01
    7.3250  1.052177E+03  3.136833E+01
    7.3750  1.024211E+03  3.211333E+01
    7.4250  1.057935E+03  3.289333E+01
    7.4750  1.124124E+03  3.373333E+01
    7.5250  1.065218E+03  3.454000E+01
    7.5750  1.131562E+03  3.540833E+01
    7.6250  9.881601E+02  3.617667E+01
    7.6750  1.032450E+03  3.699000E+01
    7.7250  1.079692E+03  3.785167E+01
    7.7750  1.036987E+03  3.869000E+01
    7.8250  1.054307E+03  3.955333E+01
    7.8750  1.063067E+03  4.043500E+01
    7.9250  9.544490E+02  4.123667E+01
    7.9750  1.007182E+03  4.209333E+01

g(r)  :HO      N3      

        r      g(r)         n(r)

    1.5250  0.000000E+00  0.000000E+00
    1.5750  0.000000E+00  0.000000E+00
    1.6250  8.022608E+02  2.833333E-02
    1.6750  4.041915E+03  1.800000E-01
    1.7250  1.126552E+04  6.283333E-01
    1.7750  1.297347E+04  1.175000E+00
    1.8250  1.466698E+04  1.828333E+00
    1.8750  1.031507E+04  2.313333E+00
    1.9250  6.154218E+03  2.618333E+00
    1.9750  5.111757E+03  2.885000E+00
    2.0250  3.403718E+03  3.071667E+00
    2.0750  3.531102E+03  3.275000E+00
    2.1250  3.560078E+03  3.490000E+00
    2.1750  2.713359E+03  3.661667E+00
    2.2250  3.297620E+03  3.880000E+00
    2.2750  3.611758E+03  4.130000E+00
    2.3250  3.204496E+03  4.361667E+00
    2.3750  3.645426E+03  4.636667E+00
    2.4250  2.776132E+03  4.855000E+00
    2.4750  4.109546E+03  5.191667E+00
    2.5250  3.010173E+03  5.448333E+00
    2.5750  3.439463E+03  5.753333E+00
    2.6250  3.201173E+03  6.048333E+00
    2.6750  3.274201E+03  6.361667E+00
    2.7250  3.339762E+03  6.693333E+00
    2.7750  3.673633E+03  7.071667E+00
    2.8250  3.888291E+03  7.486667E+00
    2.8750  3.950229E+03  7.923333E+00
    2.9250  5.069027E+03  8.503333E+00
    2.9750  5.730835E+03  9.181667E+00
    3.0250  5.148003E+03  9.811667E+00
    3.0750  5.258728E+03  1.047667E+01
    3.1250  5.270458E+03  1.116500E+01
    3.1750  5.612638E+03  1.192167E+01
    3.2250  6.314662E+03  1.280000E+01
    3.2750  6.390566E+03  1.371667E+01
    3.3250  5.636197E+03  1.455000E+01
    3.3750  5.361030E+03  1.536667E+01
    3.4250  5.131282E+03  1.617167E+01
    3.4750  5.480057E+03  1.705667E+01
    3.5250  4.914487E+03  1.787333E+01
    3.5750  4.495204E+03  1.864167E+01
    3.6250  4.286701E+03  1.939500E+01
    3.6750  4.447678E+03  2.019833E+01
    3.7250  4.311117E+03  2.099833E+01
    3.7750  4.171438E+03  2.179333E+01
    3.8250  4.080131E+03  2.259167E+01
    3.8750  4.050215E+03  2.340500E+01
    3.9250  3.616013E+03  2.415000E+01
    3.9750  3.809560E+03  2.495500E+01
    4.0250  4.246287E+03  2.587500E+01
    4.0750  4.517971E+03  2.687833E+01
    4.1250  4.548268E+03  2.791333E+01
    4.1750  4.475730E+03  2.895667E+01
    4.2250  4.181922E+03  2.995500E+01
    4.2750  4.555194E+03  3.106833E+01
    4.3250  4.437157E+03  3.217833E+01
    4.3750  4.394916E+03  3.330333E+01
    4.4250  4.576204E+03  3.450167E+01
    4.4750  4.287817E+03  3.565000E+01
    4.5250  4.643983E+03  3.692167E+01
    4.5750  4.566847E+03  3.820000E+01
    4.6250  4.655075E+03  3.953167E+01
    4.6750  5.040720E+03  4.100500E+01
    4.7250  4.884364E+03  4.246333E+01
    4.7750  4.405467E+03  4.380667E+01
    4.8250  4.689356E+03  4.526667E+01
    4.8750  4.667073E+03  4.675000E+01
    4.9250  4.701241E+03  4.827500E+01
    4.9750  5.367537E+03  5.005167E+01
    5.0250  5.004606E+03  5.174167E+01
    5.0750  5.162933E+03  5.352000E+01
    5.1250  4.948810E+03  5.525833E+01
    5.1750  5.244541E+03  5.713667E+01
    5.2250  5.176602E+03  5.902667E+01
    5.2750  5.276000E+03  6.099000E+01
    5.3250  5.423509E+03  6.304667E+01
    5.3750  5.448174E+03  6.515167E+01
    5.4250  5.564171E+03  6.734167E+01
    5.4750  5.421432E+03  6.951500E+01
    5.5250  5.213520E+03  7.164333E+01
    5.5750  5.224677E+03  7.381500E+01
    5.6250  5.423675E+03  7.611000E+01
    5.6750  5.580054E+03  7.851333E+01
    5.7250  5.418371E+03  8.088833E+01
    5.7750  5.246481E+03  8.322833E+01
    5.8250  5.421251E+03  8.568833E+01
    5.8750  5.354642E+03  8.816000E+01
    5.9250  5.168800E+03  9.058667E+01
    5.9750  5.560900E+03  9.324167E+01
    6.0250  5.554815E+03  9.593833E+01
    6.0750  5.504276E+03  9.865500E+01
    6.1250  5.494505E+03  1.014117E+02
    6.1750  5.409154E+03  1.041700E+02
    6.2250  5.480197E+03  1.070100E+02
    6.2750  5.083039E+03  1.096867E+02
    6.3250  4.816081E+03  1.122633E+02
    6.3750  5.108813E+03  1.150400E+02
    6.4250  4.896774E+03  1.177433E+02
    6.4750  4.773880E+03  1.204200E+02
    6.5250  5.131288E+03  1.233417E+02
    6.5750  5.209214E+03  1.263533E+02
    6.6250  5.125203E+03  1.293617E+02
    6.6750  4.782987E+03  1.322117E+02
    6.7250  4.863689E+03  1.351533E+02
    6.7750  5.028380E+03  1.382400E+02
    6.8250  5.021861E+03  1.413683E+02
    6.8750  4.627404E+03  1.442933E+02
    6.9250  4.828496E+03  1.473900E+02
    6.9750  4.895286E+03  1.505750E+02
    7.0250  4.770294E+03  1.537233E+02
    7.0750  4.792738E+03  1.569317E+02
    7.1250  4.605417E+03  1.600583E+02
    7.1750  4.563241E+03  1.632000E+02
    7.2250  4.884677E+03  1.666100E+02
    7.2750  5.046173E+03  1.701817E+02
    7.3250  4.852093E+03  1.736633E+02
    7.3750  4.745282E+03  1.771150E+02
    7.4250  4.812700E+03  1.806633E+02
    7.4750  5.074170E+03  1.844550E+02
    7.5250  5.077391E+03  1.883000E+02
    7.5750  4.899817E+03  1.920600E+02
    7.6250  4.947231E+03  1.959067E+02
    7.6750  4.906255E+03  1.997717E+02
    7.7250  4.909777E+03  2.036900E+02
    7.7750  4.741690E+03  2.075233E+02
    7.8250  4.917387E+03  2.115500E+02
    7.8750  5.038014E+03  2.157283E+02
    7.9250  4.823837E+03  2.197800E+02
    7.9750  4.847798E+03  2.239033E+02

g(r)  :HO      OW      

        r      g(r)         n(r)

    3.3250  0.000000E+00  0.000000E+00
    3.3750  0.000000E+00  0.000000E+00
    3.4250  2.555840E-02  5.000000E-03
    3.4750  1.655214E-02  8.333333E-03
    3.5250  4.825773E-02  1.833333E-02
    3.5750  1.563911E-02  2.166667E-02
    3.6250  7.605334E-03  2.333333E-02
    3.6750  1.479959E-02  2.666667E-02
    3.7250  0.000000E+00  2.666667E-02
    3.7750  2.103886E-02  3.166667E-02
    3.8250  6.830809E-03  3.333333E-02
    3.8750  1.331134E-02  3.666667E-02
    3.9250  6.487181E-03  3.833333E-02
    3.9750  6.325010E-03  4.000000E-02
    4.0250  6.168845E-03  4.166667E-02
    4.0750  6.018393E-03  4.333333E-02
    4.1250  4.698703E-02  5.666667E-02
    4.1750  5.160188E-02  7.166667E-02
    4.2250  6.158506E-02  9.000000E-02
    4.2750  3.281068E-02  1.000000E-01
    4.3250  7.479838E-02  1.233333E-01
    4.3750  2.088528E-02  1.300000E-01
    4.4250  7.655989E-02  1.550000E-01
    4.4750  4.990575E-02  1.716667E-01
    4.5250  5.857076E-02  1.916667E-01
    4.5750  6.207233E-02  2.133333E-01
    4.6250  4.672115E-02  2.300000E-01
    4.6750  5.487254E-02  2.500000E-01
    4.7250  7.162316E-02  2.766667E-01
    4.7750  5.698149E-02  2.983333E-01
    4.8250  6.439230E-02  3.233333E-01
    4.8750  6.728343E-02  3.500000E-01
    4.9250  1.194876E-01  3.983333E-01
    4.9750  9.287080E-02  4.366667E-01
    5.0250  1.029056E-01  4.800000E-01
    5.0750  1.202894E-01  5.316667E-01
    5.1250  4.185455E-02  5.500000E-01
    5.1750  4.851326E-02  5.716667E-01
    5.2250  2.196426E-02  5.816667E-01
    5.2750  1.795821E-02  5.900000E-01
    5.3250  1.762255E-02  5.983333E-01
    5.3750  4.151092E-02  6.183333E-01
    5.4250  4.074927E-02  6.383333E-01
    5.4750  1.000210E-02  6.433333E-01
    5.5250  2.619170E-02  6.566667E-01
    5.5750  2.893950E-02  6.716667E-01
    5.6250  1.263436E-02  6.783333E-01
    5.6750  3.103178E-02  6.950000E-01
    5.7250  3.354132E-02  7.133333E-01
    5.7750  5.993279E-02  7.466667E-01
    5.8250  8.247165E-02  7.933333E-01
    5.8750  4.632792E-02  8.200000E-01
    5.9250  7.117081E-02  8.616667E-01
    5.9750  3.079325E-02  8.800000E-01
    6.0250  6.607480E-02  9.200000E-01
    6.0750  7.311558E-02  9.650000E-01
    6.1250  8.791046E-02  1.020000E+00
    6.1750  8.649258E-02  1.075000E+00
    6.2250  8.768778E-02  1.131667E+00
    6.2750  6.852913E-02  1.176667E+00
    6.3250  7.744254E-02  1.228333E+00
    6.3750  6.639607E-02  1.273333E+00
    6.4250  9.926053E-02  1.341667E+00
    6.4750  8.343102E-02  1.400000E+00
    6.5250  4.929437E-02  1.435000E+00
    6.5750  8.091250E-02  1.493333E+00
    6.6250  4.554046E-02  1.526667E+00
    6.6750  4.710380E-02  1.561667E+00
    6.7250  3.977655E-02  1.591667E+00
    6.7750  3.048237E-02  1.615000E+00
    6.8250  2.360079E-02  1.633333E+00
    6.8750  2.748763E-02  1.655000E+00
    6.9250  1.667208E-02  1.668333E+00
    6.9750  2.259663E-02  1.686667E+00
    7.0250  4.252712E-02  1.721667E+00
    7.0750  1.397605E-02  1.733333E+00
    7.1250  9.843276E-03  1.741667E+00
    7.1750  2.135445E-02  1.760000E+00
    7.2250  2.488898E-02  1.781667E+00
    7.2750  1.510649E-02  1.795000E+00
    7.3250  1.676358E-02  1.810000E+00
    7.3750  2.388685E-02  1.831667E+00
    7.4250  3.263016E-02  1.861667E+00
    7.4750  4.292679E-02  1.901667E+00
    7.5250  5.118286E-02  1.950000E+00
    7.5750  3.483408E-02  1.983333E+00
    7.6250  2.406512E-02  2.006667E+00
    7.6750  1.526952E-02  2.021667E+00
    7.7250  4.186805E-02  2.063333E+00
    7.7750  3.306503E-02  2.096667E+00
    7.8250  2.937944E-02  2.126667E+00
    7.8750  3.706521E-02  2.165000E+00
    7.9250  1.750386E-02  2.183333E+00
    7.9750  2.357055E-02  2.208333E+00

g(r)  :HO      HW      

        r      g(r)         n(r)

    2.2250  0.000000E+00  0.000000E+00
    2.2750  0.000000E+00  0.000000E+00
    2.3250  9.243758E-03  1.666667E-03
    2.3750  8.858658E-03  3.333333E-03
    2.4250  1.274570E-01  2.833333E-02
    2.4750  1.288852E+00  2.916667E-01
    2.5250  9.953549E+00  2.408333E+00
    2.5750  4.840397E+01  1.311333E+01
    2.6250  1.506177E+02  4.773000E+01
    2.6750  3.918172E+02  1.412450E+02
    2.7250  7.331978E+02  3.228400E+02
    2.7750  7.935904E+02  5.266717E+02
    2.8250  6.067554E+02  6.881817E+02
    2.8750  4.216118E+02  8.044167E+02
    2.9250  3.000199E+02  8.900317E+02
    2.9750  2.242463E+02  9.562300E+02
    3.0250  1.790573E+02  1.010880E+03
    3.0750  1.508856E+02  1.058467E+03
    3.1250  1.339538E+02  1.102098E+03
    3.1750  1.274680E+02  1.144957E+03
    3.2250  1.240651E+02  1.187995E+03
    3.2750  1.215777E+02  1.231488E+03
    3.3250  1.214878E+02  1.276287E+03
    3.3750  1.238504E+02  1.323340E+03
    3.4250  1.251765E+02  1.372317E+03
    3.4750  1.263135E+02  1.423192E+03
    3.5250  1.286752E+02  1.476520E+03
    3.5750  1.318572E+02  1.532728E+03
    3.6250  1.358693E+02  1.592278E+03
    3.6750  1.396379E+02  1.655180E+03
    3.7250  1.406753E+02  1.720285E+03
    3.7750  1.452628E+02  1.789330E+03
    3.8250  1.478904E+02  1.861498E+03
    3.8750  1.522385E+02  1.937743E+03
    3.9250  1.561854E+02  2.017997E+03
    3.9750  1.604402E+02  2.102550E+03
    4.0250  1.615898E+02  2.189865E+03
    4.0750  1.644105E+02  2.280925E+03
    4.1250  1.666219E+02  2.375488E+03
    4.1750  1.692226E+02  2.473870E+03
    4.2250  1.688131E+02  2.574378E+03
    4.2750  1.703066E+02  2.678190E+03
    4.3250  1.720122E+02  2.785508E+03
    4.3750  1.718702E+02  2.895232E+03
    4.4250  1.729028E+02  3.008152E+03
    4.4750  1.744131E+02  3.124647E+03
    4.5250  1.749387E+02  3.244118E+03
    4.5750  1.755955E+02  3.366703E+03
    4.6250  1.745315E+02  3.491223E+03
    4.6750  1.744490E+02  3.618390E+03
    4.7250  1.742703E+02  3.748158E+03
    4.7750  1.743458E+02  3.880745E+03
    4.8250  1.734664E+02  4.015440E+03
    4.8750  1.742178E+02  4.153537E+03
    4.9250  1.722044E+02  4.292852E+03
    4.9750  1.702463E+02  4.433393E+03
    5.0250  1.671978E+02  4.574207E+03
    5.0750  1.674739E+02  4.718073E+03
    5.1250  1.667238E+02  4.864132E+03
    5.1750  1.663091E+02  5.012683E+03
    5.2250  1.658942E+02  5.163742E+03
    5.2750  1.649426E+02  5.316822E+03
    5.3250  1.661824E+02  5.473990E+03
    5.3750  1.628352E+02  5.630898E+03
    5.4250  1.619257E+02  5.789847E+03
    5.4750  1.602820E+02  5.950095E+03
    5.5250  1.580309E+02  6.110992E+03
    5.5750  1.561752E+02  6.272890E+03
    5.6250  1.521003E+02  6.433405E+03
    5.6750  1.519455E+02  6.596620E+03
    5.7250  1.508490E+02  6.761525E+03
    5.7750  1.505497E+02  6.928990E+03
    5.8250  1.505196E+02  7.099333E+03
    5.8750  1.508191E+02  7.272958E+03
    5.9250  1.513689E+02  7.450195E+03
    5.9750  1.542882E+02  7.633912E+03
    6.0250  1.548958E+02  7.821452E+03
    6.0750  1.552921E+02  8.012605E+03
    6.1250  1.576914E+02  8.209920E+03
    6.1750  1.593285E+02  8.412552E+03
    6.2250  1.588735E+02  8.617890E+03
    6.2750  1.580878E+02  8.825508E+03
    6.3250  1.583775E+02  9.036835E+03
    6.3750  1.598571E+02  9.253522E+03
    6.4250  1.608396E+02  9.474973E+03
    6.4750  1.607740E+02  9.699793E+03
    6.5250  1.631033E+02  9.931407E+03
    6.5750  1.630271E+02  1.016647E+04
    6.6250  1.631430E+02  1.040530E+04
    6.6750  1.637014E+02  1.064857E+04
    6.7250  1.635910E+02  1.089534E+04
    6.7750  1.623415E+02  1.114387E+04
    6.8250  1.625859E+02  1.139647E+04
    6.8750  1.635725E+02  1.165433E+04
    6.9250  1.630769E+02  1.191517E+04
    6.9750  1.624749E+02  1.217881E+04
    7.0250  1.629001E+02  1.244695E+04
    7.0750  1.615003E+02  1.271658E+04
    7.1250  1.620193E+02  1.299091E+04
    7.1750  1.624355E+02  1.326982E+04
    7.2250  1.625633E+02  1.355285E+04
    7.2750  1.613977E+02  1.383776E+04
    7.3250  1.608633E+02  1.412564E+04
    7.3750  1.600226E+02  1.441594E+04
    7.4250  1.597980E+02  1.470977E+04
    7.4750  1.591770E+02  1.500642E+04
    7.5250  1.593093E+02  1.530730E+04
    7.5750  1.590594E+02  1.561171E+04
    7.6250  1.595741E+02  1.592116E+04
    7.6750  1.597981E+02  1.623511E+04
    7.7250  1.596923E+02  1.655296E+04
    7.7750  1.597413E+02  1.687504E+04
    7.8250  1.590505E+02  1.719986E+04
    7.8750  1.584046E+02  1.752750E+04
    7.9250  1.582524E+02  1.785901E+04
    7.9750  1.580044E+02  1.819418E+04

g(r)  :H3      H3      

        r      g(r)         n(r)


g(r)  :H3      NB      

        r      g(r)         n(r)

    2.4250  0.000000E+00  0.000000E+00
    2.4750  0.000000E+00  0.000000E+00
    2.5250  1.465993E+01  1.250000E-03
    2.5750  4.698720E+01  5.416667E-03
    2.6250  6.782147E+01  1.166667E-02
    2.6750  1.175577E+02  2.291667E-02
    2.7250  1.258704E+02  3.541667E-02
    2.7750  1.942009E+02  5.541667E-02
    2.8250  2.030031E+02  7.708333E-02
    2.8750  3.279293E+02  1.133333E-01
    2.9250  2.731157E+02  1.445833E-01
    2.9750  2.745732E+02  1.770833E-01
    3.0250  3.779288E+02  2.233333E-01
    3.0750  4.942414E+02  2.858333E-01
    3.1250  5.136464E+02  3.529167E-01
    3.1750  5.903161E+02  4.325000E-01
    3.2250  5.242248E+02  5.054167E-01
    3.2750  5.954845E+02  5.908333E-01
    3.3250  5.044396E+02  6.654167E-01
    3.3750  5.388382E+02  7.475000E-01
    3.4250  5.311887E+02  8.308333E-01
    3.4750  5.676142E+02  9.225000E-01
    3.5250  5.064931E+02  1.006667E+00
    3.5750  3.900394E+02  1.073333E+00
    3.6250  3.864669E+02  1.141250E+00
    3.6750  3.022022E+02  1.195833E+00
    3.7250  3.008800E+02  1.251667E+00
    3.7750  2.536094E+02  1.300000E+00
    3.8250  2.427635E+02  1.347500E+00
    3.8750  2.572882E+02  1.399167E+00
    3.9250  1.698798E+02  1.434167E+00
    3.9750  1.616894E+02  1.468333E+00
    4.0250  1.961600E+02  1.510833E+00
    4.0750  1.876234E+02  1.552500E+00
    4.1250  1.995818E+02  1.597917E+00
    4.1750  1.876804E+02  1.641667E+00
    4.2250  1.832645E+02  1.685417E+00
    4.2750  1.721836E+02  1.727500E+00
    4.3250  1.782192E+02  1.772083E+00
    4.3750  2.278845E+02  1.830417E+00
    4.4250  2.163991E+02  1.887083E+00
    4.4750  2.178137E+02  1.945417E+00
    4.5250  2.632402E+02  2.017500E+00
    4.5750  2.232813E+02  2.080000E+00
    4.6250  2.607192E+02  2.154583E+00
    4.6750  2.508955E+02  2.227917E+00
    4.7250  2.609646E+02  2.305833E+00
    4.7750  2.869566E+02  2.393333E+00
    4.8250  3.024528E+02  2.487500E+00
    4.8750  2.766159E+02  2.575417E+00
    4.9250  2.633209E+02  2.660833E+00
    4.9750  2.983364E+02  2.759583E+00
    5.0250  3.294452E+02  2.870833E+00
    5.0750  3.314535E+02  2.985000E+00
    5.1250  3.380659E+02  3.103750E+00
    5.1750  3.431987E+02  3.226667E+00
    5.2250  3.024250E+02  3.337083E+00
    5.2750  2.955993E+02  3.447083E+00
    5.3250  3.142471E+02  3.566250E+00
    5.3750  3.299963E+02  3.693750E+00
    5.4250  3.006515E+02  3.812083E+00
    5.4750  3.346819E+02  3.946250E+00
    5.5250  3.541682E+02  4.090833E+00
    5.5750  3.518537E+02  4.237083E+00
    5.6250  3.564580E+02  4.387917E+00
    5.6750  3.289213E+02  4.529583E+00
    5.7250  2.728198E+02  4.649167E+00
    5.7750  2.578399E+02  4.764167E+00
    5.8250  3.002624E+02  4.900417E+00
    5.8750  2.924653E+02  5.035417E+00
    5.9250  2.671375E+02  5.160833E+00
    5.9750  2.801395E+02  5.294583E+00
    6.0250  2.540521E+02  5.417917E+00
    6.0750  2.752138E+02  5.553750E+00
    6.1250  2.574511E+02  5.682917E+00
    6.1750  2.524817E+02  5.811667E+00
    6.2250  2.355777E+02  5.933750E+00
    6.2750  2.626975E+02  6.072083E+00
    6.3250  2.811458E+02  6.222500E+00
    6.3750  2.652535E+02  6.366667E+00
    6.4250  2.875572E+02  6.525417E+00
    6.4750  2.764451E+02  6.680417E+00
    6.5250  2.283174E+02  6.810417E+00
    6.5750  2.356686E+02  6.946667E+00
    6.6250  2.285755E+02  7.080833E+00
    6.6750  2.328559E+02  7.219583E+00
    6.7250  2.383621E+02  7.363750E+00
    6.7750  2.701532E+02  7.529583E+00
    6.8250  2.648717E+02  7.694583E+00
    6.8750  2.498271E+02  7.852500E+00
    6.9250  2.787170E+02  8.031250E+00
    6.9750  2.446362E+02  8.190417E+00
    7.0250  2.714699E+02  8.369583E+00
    7.0750  2.707586E+02  8.550833E+00
    7.1250  2.596071E+02  8.727083E+00
    7.1750  2.656847E+02  8.910000E+00
    7.2250  2.488893E+02  9.083750E+00
    7.2750  2.460686E+02  9.257917E+00
    7.3250  2.531729E+02  9.439583E+00
    7.3750  2.417321E+02  9.615417E+00
    7.4250  2.639186E+02  9.810000E+00
    7.4750  2.860494E+02  1.002375E+01
    7.5250  2.712564E+02  1.022917E+01
    7.5750  2.709451E+02  1.043708E+01
    7.6250  2.727622E+02  1.064917E+01
    7.6750  2.216172E+02  1.082375E+01
    7.7250  2.490391E+02  1.102250E+01
    7.7750  2.551236E+02  1.122875E+01
    7.8250  2.534001E+02  1.143625E+01
    7.8750  2.868674E+02  1.167417E+01
    7.9250  2.733375E+02  1.190375E+01
    7.9750  2.816779E+02  1.214333E+01

g(r)  :H3      N3      

        r      g(r)         n(r)


g(r)  :H3      OW      

        r      g(r)         n(r)

    2.5750  0.000000E+00  0.000000E+00
    2.6250  0.000000E+00  0.000000E+00
    2.6750  6.983144E-03  8.333333E-04
    2.7250  3.364620E-02  5.000000E-03
    2.7750  7.137829E-02  1.416667E-02
    2.8250  1.377481E-01  3.250000E-02
    2.8750  2.206569E-01  6.291667E-02
    2.9250  2.073372E-01  9.250000E-02
    2.9750  1.072706E-01  1.083333E-01
    3.0250  5.187692E-02  1.162500E-01
    3.0750  5.020362E-02  1.241667E-01
    3.1250  5.116841E-02  1.325000E-01
    3.1750  7.931124E-02  1.458333E-01
    3.2250  5.044665E-02  1.545833E-01
    3.2750  5.357695E-02  1.641667E-01
    3.3250  9.039610E-02  1.808333E-01
    3.3750  9.870479E-02  1.995833E-01
    3.4250  7.454532E-02  2.141667E-01
    3.4750  7.655364E-02  2.295833E-01
    3.5250  7.439734E-02  2.450000E-01
    3.5750  5.669177E-02  2.570833E-01
    3.6250  5.513867E-02  2.691667E-01
    3.6750  7.029807E-02  2.850000E-01
    3.7250  6.122109E-02  2.991667E-01
    3.7750  7.363601E-02  3.166667E-01
    3.8250  9.563132E-02  3.400000E-01
    3.8750  8.485979E-02  3.612500E-01
    3.9250  5.838463E-02  3.762500E-01
    3.9750  4.901883E-02  3.891667E-01
    4.0250  4.626634E-02  4.016667E-01
    4.0750  5.567013E-02  4.170833E-01
    4.1250  3.524027E-02  4.270833E-01
    4.1750  3.870141E-02  4.383333E-01
    4.2250  3.639117E-02  4.491667E-01
    4.2750  4.921602E-02  4.641667E-01
    4.3250  4.274193E-02  4.775000E-01
    4.3750  5.351854E-02  4.945833E-01
    4.4250  6.635190E-02  5.162500E-01
    4.4750  4.990575E-02  5.329167E-01
    4.5250  5.124941E-02  5.504167E-01
    4.5750  7.997781E-02  5.783333E-01
    4.6250  5.956946E-02  5.995833E-01
    4.6750  6.287479E-02  6.225000E-01
    4.7250  3.693069E-02  6.362500E-01
    4.7750  8.985543E-02  6.704167E-01
    4.8250  6.009948E-02  6.937500E-01
    4.8750  7.989907E-02  7.254167E-01
    4.9250  6.489415E-02  7.516667E-01
    4.9750  8.479508E-02  7.866667E-01
    5.0250  9.103184E-02  8.250000E-01
    5.0750  8.536666E-02  8.616667E-01
    5.1250  7.609919E-02  8.950000E-01
    5.1750  1.026242E-01  9.408333E-01
    5.2250  1.052454E-01  9.887500E-01
    5.2750  1.023618E-01  1.036250E+00
    5.3250  8.458825E-02  1.076250E+00
    5.3750  1.011829E-01  1.125000E+00
    5.4250  8.149855E-02  1.165000E+00
    5.4750  1.016880E-01  1.215833E+00
    5.5250  9.740038E-02  1.265417E+00
    5.5750  9.244563E-02  1.313333E+00
    5.6250  9.633700E-02  1.364167E+00
    5.6750  9.309533E-02  1.414167E+00
    5.7250  9.909935E-02  1.468333E+00
    5.7750  1.056315E-01  1.527083E+00
    5.8250  1.170803E-01  1.593333E+00
    5.8750  1.122004E-01  1.657917E+00
    5.9250  1.081796E-01  1.721250E+00
    5.9750  8.538128E-02  1.772083E+00
    6.0250  8.190522E-02  1.821667E+00
    6.0750  1.001954E-01  1.883333E+00
    6.1250  8.791046E-02  1.938333E+00
    6.1750  7.994011E-02  1.989167E+00
    6.2250  8.381920E-02  2.043333E+00
    6.2750  7.550895E-02  2.092917E+00
    6.3250  1.186620E-01  2.172083E+00
    6.3750  1.075862E-01  2.245000E+00
    6.4250  1.204442E-01  2.327917E+00
    6.4750  1.185912E-01  2.410833E+00
    6.5250  1.203017E-01  2.496250E+00
    6.5750  1.300380E-01  2.590000E+00
    6.6250  1.070201E-01  2.668333E+00
    6.6750  1.160772E-01  2.754583E+00
    6.7250  8.728743E-02  2.820417E+00
    6.7750  1.023337E-01  2.898750E+00
    6.8250  1.153221E-01  2.988333E+00
    6.8750  1.062502E-01  3.072083E+00
    6.9250  1.187886E-01  3.167083E+00
    6.9750  1.011713E-01  3.249167E+00
    7.0250  8.758562E-02  3.321250E+00
    7.0750  8.585290E-02  3.392917E+00
    7.1250  9.547978E-02  3.473750E+00
    7.1750  9.900698E-02  3.558750E+00
    7.2250  1.024277E-01  3.647917E+00
    7.2750  1.109383E-01  3.745833E+00
    7.3250  1.010471E-01  3.836250E+00
    7.3750  8.865695E-02  3.916667E+00
    7.4250  9.063932E-02  4.000000E+00
    7.4750  8.004058E-02  4.074583E+00
    7.5250  8.648139E-02  4.156250E+00
    7.5750  9.535829E-02  4.247500E+00
    7.6250  1.211851E-01  4.365000E+00
    7.6750  1.306392E-01  4.493333E+00
    7.7250  1.314657E-01  4.624167E+00
    7.7750  1.256471E-01  4.750833E+00
    7.8250  1.158856E-01  4.869167E+00
    7.8750  1.309369E-01  5.004583E+00
    7.9250  1.113882E-01  5.121250E+00
    7.9750  1.013533E-01  5.228750E+00

g(r)  :H3      HW      

        r      g(r)         n(r)

    2.4750  0.000000E+00  0.000000E+00
    2.5250  0.000000E+00  0.000000E+00
    2.5750  9.420048E-03  2.083333E-03
    2.6250  2.538093E-02  7.916667E-03
    2.6750  7.681458E-02  2.625000E-02
    2.7250  2.237472E-01  8.166667E-02
    2.7750  2.417129E-01  1.437500E-01
    2.8250  2.144488E-01  2.008333E-01
    2.8750  1.904299E-01  2.533333E-01
    2.9250  1.752145E-01  3.033333E-01
    2.9750  1.439684E-01  3.458333E-01
    3.0250  1.174057E-01  3.816667E-01
    3.0750  9.512264E-02  4.116667E-01
    3.1250  8.442787E-02  4.391667E-01
    3.1750  7.931124E-02  4.658333E-01
    3.2250  6.966443E-02  4.900000E-01
    3.2750  6.522411E-02  5.133333E-01
    3.3250  8.926615E-02  5.462500E-01
    3.3750  4.057864E-02  5.616667E-01
    3.4250  5.005186E-02  5.812500E-01
    3.4750  4.862190E-02  6.008333E-01
    3.5250  5.831143E-02  6.250000E-01
    3.5750  4.887222E-02  6.458333E-01
    3.6250  6.369467E-02  6.737500E-01
    3.6750  5.272355E-02  6.975000E-01
    3.7250  5.221799E-02  7.216667E-01
    3.7750  5.873348E-02  7.495833E-01
    3.8250  6.660039E-02  7.820833E-01
    3.8750  6.406082E-02  8.141667E-01
    3.9250  8.271156E-02  8.566667E-01
    3.9750  8.143450E-02  8.995833E-01
    4.0250  7.402614E-02  9.395833E-01
    4.0750  6.168853E-02  9.737500E-01
    4.1250  6.974637E-02  1.013333E+00
    4.1750  5.088519E-02  1.042917E+00
    4.2250  7.628150E-02  1.088333E+00
    4.2750  9.364716E-02  1.145417E+00
    4.3250  6.544858E-02  1.186250E+00
    4.3750  7.897247E-02  1.236667E+00
    4.4250  7.336989E-02  1.284583E+00
    4.4750  8.733507E-02  1.342917E+00
    4.5250  7.687412E-02  1.395417E+00
    4.5750  1.199667E-01  1.479167E+00
    4.6250  1.214750E-01  1.565833E+00
    4.6750  1.103167E-01  1.646250E+00
    4.7250  7.218272E-02  1.700000E+00
    4.7750  8.602014E-02  1.765417E+00
    4.8250  8.049037E-02  1.827917E+00
    4.8750  7.306560E-02  1.885833E+00
    4.9250  8.498044E-02  1.954583E+00
    4.9750  9.690867E-02  2.034583E+00
    5.0250  8.014760E-02  2.102083E+00
    5.0750  8.003124E-02  2.170833E+00
    5.1250  8.846530E-02  2.248333E+00
    5.1750  9.189531E-02  2.330417E+00
    5.2250  7.504455E-02  2.398750E+00
    5.2750  7.587343E-02  2.469167E+00
    5.3250  7.886092E-02  2.543750E+00
    5.3750  8.258944E-02  2.623333E+00
    5.4250  8.659221E-02  2.708333E+00
    5.4750  6.501365E-02  2.773333E+00
    5.5250  6.507000E-02  2.839583E+00
    5.5750  6.109450E-02  2.902917E+00
    5.6250  6.119769E-02  2.967500E+00
    5.6750  7.525206E-02  3.048333E+00
    5.7250  6.479573E-02  3.119167E+00
    5.7750  7.117019E-02  3.198333E+00
    5.8250  8.762613E-02  3.297500E+00
    5.8750  9.084616E-02  3.402083E+00
    5.9250  9.252206E-02  3.510417E+00
    5.9750  7.243412E-02  3.596667E+00
    6.0250  7.467829E-02  3.687083E+00
    6.0750  7.683906E-02  3.781667E+00
    6.1250  7.325871E-02  3.873333E+00
    6.1750  7.437051E-02  3.967917E+00
    6.2250  8.220729E-02  4.074167E+00
    6.2750  8.153697E-02  4.181250E+00
    6.3250  8.400017E-02  4.293333E+00
    6.3750  7.807686E-02  4.399167E+00
    6.4250  7.535327E-02  4.502917E+00
    6.4750  8.164321E-02  4.617083E+00
    6.5250  8.127703E-02  4.732500E+00
    6.5750  9.449424E-02  4.868750E+00
    6.6250  1.101510E-01  5.030000E+00
    6.6750  1.090677E-01  5.192083E+00
    6.7250  1.121478E-01  5.361250E+00
    6.7750  9.988418E-02  5.514167E+00
    6.8250  9.735328E-02  5.665417E+00
    6.8750  8.854187E-02  5.805000E+00
    6.9250  9.664595E-02  5.959583E+00
    6.9750  1.096450E-01  6.137500E+00
    7.0250  1.161902E-01  6.328750E+00
    7.0750  1.098118E-01  6.512083E+00
    7.1250  1.117212E-01  6.701250E+00
    7.1750  9.803632E-02  6.869583E+00
    7.2250  9.883797E-02  7.041667E+00
    7.2750  1.045652E-01  7.226250E+00
    7.3250  1.112915E-01  7.425417E+00
    7.3750  1.109360E-01  7.626667E+00
    7.4250  1.119396E-01  7.832500E+00
    7.4750  1.097763E-01  8.037083E+00
    7.5250  1.220005E-01  8.267500E+00
    7.5750  1.341112E-01  8.524167E+00
    7.6250  1.085079E-01  8.734583E+00
    7.6750  9.394997E-02  8.919167E+00
    7.7250  9.064432E-02  9.099583E+00
    7.7750  9.154880E-02  9.284167E+00
    7.8250  9.956366E-02  9.487500E+00
    7.8750  8.782843E-02  9.669167E+00
    7.9250  1.036308E-01  9.886250E+00
    7.9750  9.781777E-02  1.009375E+01

g(r)  :NB      NB      

        r      g(r)         n(r)

    1.5750  0.000000E+00  0.000000E+00
    1.6250  0.000000E+00  0.000000E+00
    1.6750  4.441665E+02  1.666667E-02
    1.7250  1.842688E+03  9.000000E-02
    1.7750  8.701716E+03  4.566667E-01
    1.8250  1.840856E+04  1.276667E+00
    1.8750  2.878296E+04  2.630000E+00
    1.9250  2.824887E+04  4.030000E+00
    1.9750  2.095821E+04  5.123333E+00
    2.0250  1.483048E+04  5.936667E+00
    2.0750  1.186682E+04  6.620000E+00
    2.1250  7.948080E+03  7.100000E+00
    2.1750  7.534181E+03  7.576667E+00
    2.2250  6.444204E+03  8.003333E+00
    2.2750  5.634342E+03  8.393333E+00
    2.3250  4.610786E+03  8.726667E+00
    2.3750  4.374512E+03  9.056667E+00
    2.4250  4.068834E+03  9.376667E+00
    2.4750  4.435055E+03  9.740000E+00
    2.5250  4.925737E+03  1.016000E+01
    2.5750  4.661130E+03  1.057333E+01
    2.6250  4.919317E+03  1.102667E+01
    2.6750  4.423654E+03  1.145000E+01
    2.7250  6.176042E+03  1.206333E+01
    2.7750  7.153065E+03  1.280000E+01
    2.8250  7.870276E+03  1.364000E+01
    2.8750  7.267216E+03  1.444333E+01
    2.9250  7.108290E+03  1.525667E+01
    2.9750  7.716210E+03  1.617000E+01
    3.0250  8.280386E+03  1.718333E+01
    3.0750  8.355974E+03  1.824000E+01
    3.1250  1.079614E+04  1.965000E+01
    3.1750  9.618134E+03  2.094667E+01
    3.2250  8.723101E+03  2.216000E+01
    3.2750  8.458785E+03  2.337333E+01
    3.3250  8.521930E+03  2.463333E+01
    3.3750  7.680496E+03  2.580333E+01
    3.4250  8.796484E+03  2.718333E+01
    3.4750  7.657631E+03  2.842000E+01
    3.5250  7.803002E+03  2.971667E+01
    3.5750  8.522361E+03  3.117333E+01
    3.6250  8.706176E+03  3.270333E+01
    3.6750  8.249427E+03  3.419333E+01
    3.7250  8.730012E+03  3.581333E+01
    3.7750  8.867585E+03  3.750333E+01
    3.8250  9.506109E+03  3.936333E+01
    3.8750  9.328773E+03  4.123667E+01
    3.9250  1.022515E+04  4.334333E+01
    3.9750  9.701363E+03  4.539333E+01
    4.0250  1.087726E+04  4.775000E+01
    4.0750  9.816456E+03  4.993000E+01
    4.1250  1.100080E+04  5.243333E+01
    4.1750  1.202584E+04  5.523667E+01
    4.2250  1.143571E+04  5.796667E+01
    4.2750  1.201535E+04  6.090333E+01
    4.3250  1.176580E+04  6.384667E+01
    4.3750  1.283967E+04  6.713333E+01
    4.4250  1.292030E+04  7.051667E+01
    4.4750  1.411432E+04  7.429667E+01
    4.5250  1.341460E+04  7.797000E+01
    4.5750  1.324207E+04  8.167667E+01
    4.6250  1.415749E+04  8.572667E+01
    4.6750  1.375364E+04  8.974667E+01
    4.7250  1.392183E+04  9.390333E+01
    4.7750  1.509665E+04  9.850667E+01
    4.8250  1.407878E+04  1.028900E+02
    4.8750  1.415854E+04  1.073900E+02
    4.9250  1.461238E+04  1.121300E+02
    4.9750  1.489416E+04  1.170600E+02
    5.0250  1.530995E+04  1.222300E+02
    5.0750  1.470976E+04  1.272967E+02
    5.1250  1.511688E+04  1.326067E+02
    5.1750  1.619432E+04  1.384067E+02
    5.2250  1.685363E+04  1.445600E+02
    5.2750  1.726121E+04  1.509833E+02
    5.3250  1.713196E+04  1.574800E+02
    5.3750  1.751353E+04  1.642467E+02
    5.4250  1.795440E+04  1.713133E+02
    5.4750  1.782753E+04  1.784600E+02
    5.5250  1.867395E+04  1.860833E+02
    5.5750  1.854901E+04  1.937933E+02
    5.6250  1.914238E+04  2.018933E+02
    5.6750  1.971980E+04  2.103867E+02
    5.7250  2.035787E+04  2.193100E+02
    5.7750  1.964067E+04  2.280700E+02
    5.8250  2.017910E+04  2.372267E+02
    5.8750  2.014039E+04  2.465233E+02
    5.9250  1.974510E+04  2.557933E+02
    5.9750  1.993267E+04  2.653100E+02
    6.0250  2.140904E+04  2.757033E+02
    6.0750  2.069338E+04  2.859167E+02
    6.1250  2.098808E+04  2.964467E+02
    6.1750  2.124441E+04  3.072800E+02
    6.2250  2.163777E+04  3.184933E+02
    6.2750  2.157285E+04  3.298533E+02
    6.3250  2.159449E+04  3.414067E+02
    6.3750  2.288847E+04  3.538467E+02
    6.4250  2.301061E+04  3.665500E+02
    6.4750  2.364349E+04  3.798067E+02
    6.5250  2.351084E+04  3.931933E+02
    6.5750  2.342561E+04  4.067367E+02
    6.6250  2.408419E+04  4.208733E+02
    6.6750  2.451910E+04  4.354833E+02
    6.7250  2.435978E+04  4.502167E+02
    6.7750  2.336079E+04  4.645567E+02
    6.8250  2.434679E+04  4.797233E+02
    6.8750  2.570780E+04  4.959733E+02
    6.9250  2.653334E+04  5.129900E+02
    6.9750  2.629775E+04  5.301000E+02
    7.0250  2.585403E+04  5.471633E+02
    7.0750  2.594801E+04  5.645333E+02
    7.1250  2.642959E+04  5.824767E+02
    7.1750  2.653216E+04  6.007433E+02
    7.2250  2.684901E+04  6.194867E+02
    7.2750  2.703694E+04  6.386233E+02
    7.3250  2.824388E+04  6.588900E+02
    7.3750  2.728480E+04  6.787367E+02
    7.4250  2.861397E+04  6.998333E+02
    7.4750  2.795143E+04  7.207200E+02
    7.5250  2.736113E+04  7.414400E+02
    7.5750  2.826951E+04  7.631333E+02
    7.6250  2.872309E+04  7.854667E+02
    7.6750  3.029226E+04  8.093300E+02
    7.7250  2.991393E+04  8.332033E+02
    7.7750  2.995099E+04  8.574167E+02
    7.8250  2.976078E+04  8.817867E+02
    7.8750  3.045316E+04  9.070433E+02
    7.9250  3.075667E+04  9.328767E+02
    7.9750  3.135589E+04  9.595467E+02

g(r)  :NB      N3      

        r      g(r)         n(r)

    3.0750  0.000000E+00  0.000000E+00
    3.1250  0.000000E+00  0.000000E+00
    3.1750  2.472528E+01  3.333333E-03
    3.2250  0.000000E+00  3.333333E-03
    3.2750  0.000000E+00  3.333333E-03
    3.3250  2.254479E+01  6.666667E-03
    3.3750  0.000000E+00  6.666667E-03
    3.4250  0.000000E+00  6.666667E-03
    3.4750  0.000000E+00  6.666667E-03
    3.5250  2.005913E+01  1.000000E-02
    3.5750  0.000000E+00  1.000000E-02
    3.6250  0.000000E+00  1.000000E-02
    3.6750  0.000000E+00  1.000000E-02
    3.7250  1.796299E+01  1.333333E-02
    3.7750  0.000000E+00  1.333333E-02
    3.8250  0.000000E+00  1.333333E-02
    3.8750  0.000000E+00  1.333333E-02
    3.9250  1.617903E+01  1.666667E-02
    3.9750  1.577457E+01  2.000000E-02
    4.0250  1.538510E+01  2.333333E-02
    4.0750  0.000000E+00  2.333333E-02
    4.1250  0.000000E+00  2.333333E-02
    4.1750  1.429946E+01  2.666667E-02
    4.2250  1.396301E+01  3.000000E-02
    4.2750  0.000000E+00  3.000000E-02
    4.3250  1.332480E+01  3.333333E-02
    4.3750  0.000000E+00  3.333333E-02
    4.4250  0.000000E+00  3.333333E-02
    4.4750  1.244649E+01  3.666667E-02
    4.5250  2.434591E+01  4.333333E-02
    4.5750  1.190834E+01  4.666667E-02
    4.6250  0.000000E+00  4.666667E-02
    4.6750  3.421303E+01  5.666667E-02
    4.7250  0.000000E+00  5.666667E-02
    4.7750  0.000000E+00  5.666667E-02
    4.8250  4.282517E+01  7.000000E-02
    4.8750  0.000000E+00  7.000000E-02
    4.9250  0.000000E+00  7.000000E-02
    4.9750  2.014085E+01  7.666667E-02
    5.0250  9.871018E+00  8.000000E-02
    5.0750  0.000000E+00  8.000000E-02
    5.1250  1.897914E+01  8.666667E-02
    5.1750  9.307082E+00  9.000000E-02
    5.2250  9.129810E+00  9.333333E-02
    5.2750  0.000000E+00  9.333333E-02
    5.3250  8.790129E+00  9.666667E-02
    5.3750  1.725471E+01  1.033333E-01
    5.4250  8.469058E+00  1.066667E-01
    5.4750  0.000000E+00  1.066667E-01
    5.5250  1.633052E+01  1.133333E-01
    5.5750  0.000000E+00  1.133333E-01
    5.6250  7.877524E+00  1.166667E-01
    5.6750  7.739325E+00  1.200000E-01
    5.7250  2.281420E+01  1.300000E-01
    5.7750  0.000000E+00  1.300000E-01
    5.8250  1.469174E+01  1.366667E-01
    5.8750  1.444273E+01  1.433333E-01
    5.9250  7.100000E+00  1.466667E-01
    5.9750  6.981670E+00  1.500000E-01
    6.0250  2.746509E+01  1.633333E-01
    6.0750  6.753713E+00  1.666667E-01
    6.1250  1.993170E+01  1.766667E-01
    6.1750  6.536742E+00  1.800000E-01
    6.2250  6.432156E+00  1.833333E-01
    6.2750  1.266012E+01  1.900000E-01
    6.3250  6.230377E+00  1.933333E-01
    6.3750  1.839909E+01  2.033333E-01
    6.4250  3.018973E+01  2.200000E-01
    6.4750  5.945056E+00  2.233333E-01
    6.5250  1.756288E+01  2.333333E-01
    6.5750  1.153119E+01  2.400000E-01
    6.6250  2.271558E+01  2.533333E-01
    6.6750  2.237655E+01  2.666667E-01
    6.7250  5.511262E+00  2.700000E-01
    6.7750  1.629065E+01  2.800000E-01
    6.8250  2.675472E+01  2.966667E-01
    6.8750  3.164037E+01  3.166667E-01
    6.9250  3.118512E+01  3.366667E-01
    6.9750  4.610944E+01  3.666667E-01
    7.0250  4.040482E+01  3.933333E-01
    7.0750  1.991787E+01  4.066667E-01
    7.1250  3.436878E+01  4.300000E-01
    7.1750  2.420818E+01  4.466667E-01
    7.2250  5.729826E+01  4.866667E-01
    7.2750  4.238503E+01  5.166667E-01
    7.3250  3.251762E+01  5.400000E-01
    7.3750  3.207820E+01  5.633333E-01
    7.4250  3.616871E+01  5.900000E-01
    7.4750  4.906890E+01  6.266667E-01
    7.5250  3.521381E+01  6.533333E-01
    7.5750  3.040667E+01  6.766667E-01
    7.6250  1.714811E+01  6.900000E-01
    7.6750  1.692542E+01  7.033333E-01
    7.7250  2.506054E+01  7.233333E-01
    7.7750  2.473925E+01  7.433333E-01
    7.8250  1.221205E+01  7.533333E-01
    7.8750  1.607663E+01  7.666667E-01
    7.9250  1.587441E+01  7.800000E-01
    7.9750  1.959498E+01  7.966667E-01

g(r)  :NB      OW      

        r      g(r)         n(r)


g(r)  :NB      HW      

        r      g(r)         n(r)

    2.3750  0.000000E+00  0.000000E+00
    2.4250  0.000000E+00  0.000000E+00
    2.4750  9.788751E-02  2.000000E-02
    2.5250  4.545715E-01  1.166667E-01
    2.5750  2.034730E+00  5.666667E-01
    2.6250  5.337247E+00  1.793333E+00
    2.6750  8.142346E+00  3.736667E+00
    2.7250  8.949889E+00  5.953333E+00
    2.7750  6.034710E+00  7.503333E+00
    2.8250  4.132443E+00  8.603333E+00
    2.8750  3.711871E+00  9.626667E+00
    2.9250  3.188905E+00  1.053667E+01
    2.9750  1.535663E+00  1.099000E+01
    3.0250  1.103067E+00  1.132667E+01
    3.0750  9.617956E-01  1.163000E+01
    3.1250  7.777598E-01  1.188333E+01
    3.1750  9.616488E-01  1.220667E+01
    3.2250  9.801064E-01  1.254667E+01
    3.2750  8.292780E-01  1.284333E+01
    3.3250  9.130007E-01  1.318000E+01
    3.3750  9.124709E-01  1.352667E+01
    3.4250  9.201022E-01  1.388667E+01
    3.4750  7.696744E-01  1.419667E+01
    3.5250  9.731976E-01  1.460000E+01
    3.5750  1.040001E+00  1.504333E+01
    3.6250  1.186432E+00  1.556333E+01
    3.6750  1.191367E+00  1.610000E+01
    3.7250  1.181207E+00  1.664667E+01
    3.7750  1.500772E+00  1.736000E+01
    3.8250  1.509609E+00  1.809667E+01
    3.8750  1.344445E+00  1.877000E+01
    3.9250  1.187154E+00  1.938000E+01
    3.9750  1.265002E+00  2.004667E+01
    4.0250  1.517536E+00  2.086667E+01
    4.0750  1.312010E+00  2.159333E+01
    4.1250  1.321510E+00  2.234333E+01
    4.1750  1.444853E+00  2.318333E+01
    4.2250  1.478042E+00  2.406333E+01
    4.2750  1.203058E+00  2.479667E+01
    4.3250  1.715020E+00  2.586667E+01
    4.3750  1.691708E+00  2.694667E+01
    4.4250  1.755773E+00  2.809333E+01
    4.4750  1.626927E+00  2.918000E+01
    4.5250  1.801051E+00  3.041000E+01
    4.5750  1.776224E+00  3.165000E+01
    4.6250  1.864174E+00  3.298000E+01
    4.6750  2.085157E+00  3.450000E+01
    4.7250  2.009925E+00  3.599667E+01
    4.7750  1.775193E+00  3.734667E+01
    4.8250  1.811570E+00  3.875333E+01
    4.8750  1.547519E+00  3.998000E+01
    4.9250  1.627504E+00  4.129667E+01
    4.9750  1.833189E+00  4.281000E+01
    5.0250  1.765226E+00  4.429667E+01
    5.0750  1.532720E+00  4.561333E+01
    5.1250  1.689402E+00  4.709333E+01
    5.1750  1.679305E+00  4.859333E+01
    5.2250  1.709551E+00  5.015000E+01
    5.2750  1.655747E+00  5.168667E+01
    5.3250  1.610701E+00  5.321000E+01
    5.3750  1.580874E+00  5.473333E+01
    5.4250  1.612992E+00  5.631667E+01
    5.4750  1.663683E+00  5.798000E+01
    5.5250  1.587872E+00  5.959667E+01
    5.5750  1.591673E+00  6.124667E+01
    5.6250  1.794079E+00  6.314000E+01
    5.6750  1.821565E+00  6.509667E+01
    5.7250  1.677066E+00  6.693000E+01
    5.7750  1.753034E+00  6.888000E+01
    5.8250  1.675942E+00  7.077667E+01
    5.8750  1.760461E+00  7.280333E+01
    5.9250  1.876063E+00  7.500000E+01
    5.9750  1.827999E+00  7.717667E+01
    6.0250  1.797785E+00  7.935333E+01
    6.0750  1.741234E+00  8.149667E+01
    6.1250  1.830136E+00  8.378667E+01
    6.1750  1.777029E+00  8.604667E+01
    6.2250  1.761493E+00  8.832333E+01
    6.2750  1.829982E+00  9.072667E+01
    6.3250  1.741208E+00  9.305000E+01
    6.3750  1.817285E+00  9.551333E+01
    6.4250  1.714060E+00  9.787333E+01
    6.4750  1.930832E+00  1.005733E+02
    6.5250  1.699482E+00  1.029867E+02
    6.5750  1.789322E+00  1.055667E+02
    6.6250  1.810233E+00  1.082167E+02
    6.6750  1.832562E+00  1.109400E+02
    6.7250  1.710392E+00  1.135200E+02
    6.7750  1.759268E+00  1.162133E+02
    6.8250  1.800097E+00  1.190100E+02
    6.8750  1.750750E+00  1.217700E+02
    6.9250  1.767240E+00  1.245967E+02
    6.9750  1.651608E+00  1.272767E+02
    7.0250  1.759813E+00  1.301733E+02
    7.0750  1.766972E+00  1.331233E+02
    7.1250  1.801320E+00  1.361733E+02
    7.1750  1.838424E+00  1.393300E+02
    7.2250  1.736485E+00  1.423533E+02
    7.2750  1.861875E+00  1.456400E+02
    7.3250  1.717336E+00  1.487133E+02
    7.3750  1.675754E+00  1.517533E+02
    7.4250  1.660512E+00  1.548067E+02
    7.4750  1.647316E+00  1.578767E+02
    7.5250  1.736688E+00  1.611567E+02
    7.5750  1.741704E+00  1.644900E+02
    7.6250  1.767067E+00  1.679167E+02
    7.6750  1.693220E+00  1.712433E+02
    7.7250  1.656300E+00  1.745400E+02
    7.7750  1.638372E+00  1.778433E+02
    7.8250  1.705640E+00  1.813267E+02
    7.8750  1.597027E+00  1.846300E+02
    7.9250  1.600808E+00  1.879833E+02
    7.9750  1.709650E+00  1.916100E+02

g(r)  :N3      N3      

        r      g(r)         n(r)

    2.6750  0.000000E+00  0.000000E+00
    2.7250  0.000000E+00  0.000000E+00
    2.7750  1.294672E+02  1.333333E-02
    2.8250  6.246251E+01  2.000000E-02
    2.8750  1.809265E+02  4.000000E-02
    2.9250  1.456617E+02  5.666667E-02
    2.9750  2.252908E+02  8.333333E-02
    3.0250  7.899052E+02  1.800000E-01
    3.0750  8.171458E+02  2.833333E-01
    3.1250  7.656840E+02  3.833333E-01
    3.1750  8.159342E+02  4.933333E-01
    3.2250  5.272204E+02  5.666667E-01
    3.2750  8.133447E+02  6.833333E-01
    3.3250  4.508958E+02  7.500000E-01
    3.3750  2.188175E+02  7.833333E-01
    3.4250  3.399607E+02  8.366667E-01
    3.4750  2.683267E+02  8.800000E-01
    3.5250  5.014783E+02  9.633333E-01
    3.5750  3.705374E+02  1.026667E+00
    3.6250  2.655478E+02  1.073333E+00
    3.6750  2.214611E+02  1.113333E+00
    3.7250  3.592598E+02  1.180000E+00
    3.7750  3.148255E+02  1.240000E+00
    3.8250  4.259009E+02  1.323333E+00
    3.8750  6.307711E+02  1.450000E+00
    3.9250  7.604144E+02  1.606667E+00
    3.9750  1.356613E+03  1.893333E+00
    4.0250  9.846463E+02  2.106667E+00
    4.0750  1.155760E+03  2.363333E+00
    4.1250  1.918915E+03  2.800000E+00
    4.1750  2.302212E+03  3.336667E+00
    4.2250  3.602457E+03  4.196667E+00
    4.2750  3.709619E+03  5.103333E+00
    4.3250  2.891481E+03  5.826667E+00
    4.3750  3.099230E+03  6.620000E+00
    4.4250  2.876835E+03  7.373333E+00
    4.4750  2.414620E+03  8.020000E+00
    4.5250  2.130267E+03  8.603333E+00
    4.5750  2.905634E+03  9.416667E+00
    4.6250  2.633409E+03  1.017000E+01
    4.6750  3.079173E+03  1.107000E+01
    4.7250  2.478466E+03  1.181000E+01
    4.7750  1.923976E+03  1.239667E+01
    4.8250  2.430329E+03  1.315333E+01
    4.8750  2.328293E+03  1.389333E+01
    4.9250  2.990298E+03  1.486333E+01
    4.9750  2.396761E+03  1.565667E+01
    5.0250  2.280205E+03  1.642667E+01
    5.0750  1.809688E+03  1.705000E+01
    5.1250  1.565779E+03  1.760000E+01
    5.1750  1.582204E+03  1.816667E+01
    5.2250  2.200284E+03  1.897000E+01
    5.2750  2.176686E+03  1.978000E+01
    5.3250  2.136001E+03  2.059000E+01
    5.3750  2.010173E+03  2.136667E+01
    5.4250  1.575245E+03  2.198667E+01
    5.4750  1.355358E+03  2.253000E+01
    5.5250  1.428921E+03  2.311333E+01
    5.5750  1.555775E+03  2.376000E+01
    5.6250  1.591260E+03  2.443333E+01
    5.6750  1.563344E+03  2.510667E+01
    5.7250  2.205372E+03  2.607333E+01
    5.7750  2.122508E+03  2.702000E+01
    5.8250  1.843813E+03  2.785667E+01
    5.8750  1.985875E+03  2.877333E+01
    5.9250  1.966700E+03  2.969667E+01
    5.9750  1.619747E+03  3.047000E+01
    6.0250  1.345789E+03  3.112333E+01
    6.0750  1.533093E+03  3.188000E+01
    6.1250  1.514809E+03  3.264000E+01
    6.1750  1.496914E+03  3.340333E+01
    6.2250  1.723818E+03  3.429667E+01
    6.2750  1.721777E+03  3.520333E+01
    6.3250  1.408065E+03  3.595667E+01
    6.3750  1.766312E+03  3.691667E+01
    6.4250  1.569866E+03  3.778333E+01
    6.4750  1.200901E+03  3.845667E+01
    6.5250  1.241110E+03  3.916333E+01
    6.5750  1.101228E+03  3.980000E+01
    6.6250  1.414045E+03  4.063000E+01
    6.6750  1.364969E+03  4.144333E+01
    6.7250  1.162876E+03  4.214667E+01
    6.7750  1.178357E+03  4.287000E+01
    6.8250  1.193260E+03  4.361333E+01
    6.8750  1.123233E+03  4.432333E+01
    6.9250  9.771338E+02  4.495000E+01
    6.9750  1.081010E+03  4.565333E+01
    7.0250  9.444626E+02  4.627667E+01
    7.0750  8.714069E+02  4.686000E+01
    7.1250  8.984982E+02  4.747000E+01
    7.1750  1.210409E+03  4.830333E+01
    7.2250  1.107766E+03  4.907667E+01
    7.2750  9.230517E+02  4.973000E+01
    7.3250  8.733303E+02  5.035667E+01
    7.3750  9.119374E+02  5.102000E+01
    7.4250  8.996968E+02  5.168333E+01
    7.4750  7.583375E+02  5.225000E+01
    7.5250  7.394900E+02  5.281000E+01
    7.5750  9.599820E+02  5.354667E+01
    7.6250  8.874149E+02  5.423667E+01
    7.6750  8.166513E+02  5.488000E+01
    7.7250  7.434627E+02  5.547333E+01
    7.7750  9.483381E+02  5.624000E+01
    7.8250  1.111297E+03  5.715000E+01
    7.8750  1.157517E+03  5.811000E+01
    7.9250  1.210424E+03  5.912667E+01
    7.9750  1.116914E+03  6.007667E+01

g(r)  :N3      OW      

        r      g(r)         n(r)

    3.5750  0.000000E+00  0.000000E+00
    3.6250  0.000000E+00  0.000000E+00
    3.6750  2.959919E-02  6.666667E-03
    3.7250  2.880992E-02  1.333333E-02
    3.7750  2.805181E-02  2.000000E-02
    3.8250  4.098485E-02  3.000000E-02
    3.8750  6.655670E-02  4.666667E-02
    3.9250  5.189745E-02  6.000000E-02
    3.9750  5.060008E-02  7.333333E-02
    4.0250  1.233769E-02  7.666667E-02
    4.0750  1.203679E-02  8.000000E-02
    4.1250  1.174676E-02  8.333333E-02
    4.1750  0.000000E+00  8.333333E-02
    4.2250  1.119728E-02  8.666667E-02
    4.2750  2.187379E-02  9.333333E-02
    4.3250  1.068548E-02  9.666667E-02
    4.3750  0.000000E+00  9.666667E-02
    4.4250  2.041597E-02  1.033333E-01
    4.4750  9.981150E-03  1.066667E-01
    4.5250  0.000000E+00  1.066667E-01
    4.5750  1.909918E-02  1.133333E-01
    4.6250  9.344229E-03  1.166667E-01
    4.6750  9.145424E-03  1.200000E-01
    4.7250  8.952895E-03  1.233333E-01
    4.7750  8.766384E-03  1.266667E-01
    4.8250  0.000000E+00  1.266667E-01
    4.8750  4.205214E-02  1.433333E-01
    4.9250  3.296211E-02  1.566667E-01
    4.9750  2.422717E-02  1.666667E-01
    5.0250  3.166325E-02  1.800000E-01
    5.0750  1.552121E-02  1.866667E-01
    5.1250  7.609919E-03  1.900000E-01
    5.1750  1.492716E-02  1.966667E-01
    5.2250  7.321419E-03  2.000000E-01
    5.2750  1.436657E-02  2.066667E-01
    5.3250  7.049021E-03  2.100000E-01
    5.3750  1.383697E-02  2.166667E-01
    5.4250  1.358309E-02  2.233333E-01
    5.4750  6.668067E-03  2.266667E-01
    5.5250  1.309585E-02  2.333333E-01
    5.5750  1.929300E-02  2.433333E-01
    5.6250  4.422026E-02  2.666667E-01
    5.6750  1.241271E-02  2.733333E-01
    5.7250  1.219684E-02  2.800000E-01
    5.7750  3.595967E-02  3.000000E-01
    5.8250  2.945416E-02  3.166667E-01
    5.8750  3.474594E-02  3.366667E-01
    5.9250  3.416199E-02  3.566667E-01
    5.9750  5.598773E-03  3.600000E-01
    6.0250  1.651870E-02  3.700000E-01
    6.0750  5.415969E-03  3.733333E-01
    6.1250  5.327907E-03  3.766667E-01
    6.1750  1.572592E-02  3.866667E-01
    6.2250  5.158105E-03  3.900000E-01
    6.2750  1.015246E-02  3.966667E-01
    6.3250  9.992585E-03  4.033333E-01
    6.3750  9.836454E-03  4.100000E-01
    6.4250  1.936791E-02  4.233333E-01
    6.4750  9.534973E-03  4.300000E-01
    6.5250  4.694702E-03  4.333333E-01
    6.5750  9.247143E-03  4.400000E-01
    6.6250  4.554046E-03  4.433333E-01
    6.6750  1.345823E-02  4.533333E-01
    6.7250  4.419617E-03  4.566667E-01
    6.7750  4.354624E-03  4.600000E-01
    6.8250  8.582107E-03  4.666667E-01
    6.8750  8.457731E-03  4.733333E-01
    6.9250  8.336039E-03  4.800000E-01
    6.9750  8.216955E-03  4.866667E-01
    7.0250  4.050202E-03  4.900000E-01
    7.0750  1.597263E-02  5.033333E-01
    7.1250  0.000000E+00  5.033333E-01
    7.1750  7.765253E-03  5.100000E-01
    7.2250  7.658148E-03  5.166667E-01
    7.2750  7.553243E-03  5.233333E-01
    7.3250  3.725240E-03  5.266667E-01
    7.3750  1.102470E-02  5.366667E-01
    7.4250  3.625573E-03  5.400000E-01
    7.4750  7.154465E-03  5.466667E-01
    7.5250  7.059705E-03  5.533333E-01
    7.5750  3.483408E-03  5.566667E-01
    7.6250  1.031362E-02  5.666667E-01
    7.6750  0.000000E+00  5.666667E-01
    7.7250  6.698888E-03  5.733333E-01
    7.7750  0.000000E+00  5.733333E-01
    7.8250  6.528765E-03  5.800000E-01
    7.8750  6.446123E-03  5.866667E-01
    7.9250  0.000000E+00  5.866667E-01
    7.9750  6.285479E-03  5.933333E-01

g(r)  :N3      HW      

        r      g(r)         n(r)

    6.4750  0.000000E+00  0.000000E+00
    6.5250  0.000000E+00  0.000000E+00
    6.5750  9.247143E-03  1.333333E-02
    6.6250  4.554046E-03  2.000000E-02
    6.6750  6.729114E-03  3.000000E-02
    6.7250  8.839234E-03  4.333333E-02
    6.7750  1.306387E-02  6.333333E-02
    6.8250  2.360079E-02  1.000000E-01
    6.8750  1.268660E-02  1.200000E-01
    6.9250  5.626826E-02  2.100000E-01
    6.9750  4.519325E-02  2.833333E-01
    7.0250  4.050202E-02  3.500000E-01
    7.0750  1.597263E-02  3.766667E-01
    7.1250  1.181193E-02  3.966667E-01
    7.1750  7.765253E-03  4.100000E-01
    7.2250  9.572685E-03  4.266667E-01
    7.2750  5.664933E-03  4.366667E-01
    7.3250  1.862620E-03  4.400000E-01
    7.3750  1.837450E-03  4.433333E-01
    7.4250  1.812786E-03  4.466667E-01
    7.4750  3.577233E-03  4.533333E-01
    7.5250  3.529853E-03  4.600000E-01
    7.5750  1.741704E-03  4.633333E-01
    7.6250  1.718937E-03  4.666667E-01
    7.6750  1.696613E-03  4.700000E-01
    7.7250  0.000000E+00  4.700000E-01
    7.7750  1.653251E-03  4.733333E-01
    7.8250  1.632191E-03  4.766667E-01
    7.8750  1.611531E-03  4.800000E-01
    7.9250  1.591260E-03  4.833333E-01
    7.9750  0.000000E+00  4.833333E-01

g(r)  :OW      OW      

        r      g(r)         n(r)


g(r)  :OW      HW      

        r      g(r)         n(r)

    5.0250  0.000000E+00  0.000000E+00
    5.0750  0.000000E+00  0.000000E+00
    5.1250  4.271807E-05  3.742315E-05
    5.1750  7.481534E-05  1.042502E-04
    5.2250  1.174245E-05  1.149425E-04
    5.2750  5.760452E-06  1.202887E-04
    5.3250  5.652783E-06  1.256349E-04
    5.3750  1.941837E-05  1.443464E-04
    5.4250  5.990939E-05  2.031542E-04
    5.4750  5.347287E-06  2.085004E-04
    5.5250  1.312735E-05  2.218658E-04
    5.5750  2.320730E-05  2.459235E-04
    5.6250  2.279656E-05  2.699813E-04
    5.6750  1.990812E-05  2.913659E-04
    5.7250  2.689761E-05  3.207698E-04
    5.7750  7.209237E-06  3.287891E-04
    5.8250  7.086005E-06  3.368083E-04
    5.8750  9.287875E-06  3.475007E-04
    5.9250  1.141473E-05  3.608661E-04
    5.9750  4.489794E-06  3.662122E-04
    6.0250  2.207792E-06  3.688853E-04
    6.0750  2.171599E-06  3.715584E-04
    6.1250  4.272579E-06  3.769046E-04
    6.1750  6.305502E-06  3.849238E-04
    6.2250  4.136411E-06  3.902700E-04
    6.2750  6.106133E-06  3.982892E-04
    6.3250  4.006650E-06  4.036354E-04
    6.3750  9.860119E-06  4.170008E-04
    6.4250  5.824351E-06  4.250200E-04
    6.4750  3.823165E-06  4.303662E-04
    6.5250  5.647196E-06  4.383855E-04
    6.5750  2.224654E-05  4.704624E-04
    6.6250  1.460800E-05  4.918471E-04
    6.6750  2.877996E-05  5.346164E-04
    6.7250  3.366990E-05  5.854050E-04
    6.7750  3.666684E-05  6.415397E-04
    6.8250  2.752881E-05  6.843090E-04
    6.8750  2.543424E-05  7.244052E-04
    6.9250  3.008194E-05  7.725207E-04
    6.9750  1.647345E-05  7.992515E-04
    7.0250  1.299183E-05  8.206362E-04
    7.0750  1.921327E-05  8.527132E-04
    7.1250  2.052327E-05  8.874632E-04
    7.1750  2.957895E-05  9.382518E-04
    7.2250  3.070629E-05  9.917134E-04
    7.2750  3.179994E-05  1.047848E-03
    7.3250  2.389889E-05  1.090617E-03
    7.3750  3.241692E-05  1.149425E-03
    7.4250  2.762064E-05  1.200214E-03
    7.4750  3.729272E-05  1.269714E-03
    7.5250  3.679879E-05  1.339214E-03
    7.5750  3.212445E-05  1.400695E-03
    7.6250  3.032607E-05  1.459503E-03
    7.6750  3.401390E-05  1.526330E-03
    7.7250  3.626102E-05  1.598503E-03
    7.7750  3.447036E-05  1.668003E-03
    7.8250  2.748678E-05  1.724138E-03
    7.8750  4.781607E-05  1.823042E-03
    7.9250  4.976676E-05  1.927292E-03
    7.9750  4.284408E-05  2.018177E-03

g(r)  :HW      HW      

        r      g(r)         n(r)


 time elapsed since job start =         202.588 seconds

