
                    DL_POLY Version 2.0

                              Running on    4 nodes


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 ********************     HEADER                                                                               ********************
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 SIMULATION CONTROL PARAMETERS


 restart requested

 simulation temperature           2.9300E+02

 simulation pressure (kbar)       1.0000E-03

 Nose-Hoover (Melchionna) anisotropic N-P-T 
 thermostat relaxation time       1.0000E-01
 barostat relaxation time         3.0000E-01

 selected number of timesteps       600000

 equilibration period                    0

 multiple timestep interval              5

 temperature scaling on
 temperature scaling interval            1

 data printing interval                100

 data stacking interval                100

 statistics file interval              100


 radial distribution functions on 
 g(r) collection interval              100

 simulation timestep              1.0000E-03

 real space cut off               1.5000E+01

 primary neighbour cut off        6.0000E+00

 border width of Verlet shell     5.0000E-01

 real space cut off (vdw)         1.5000E+01

 Ewald sum  precision             1.0000E-05

 Electrostatics : Ewald sum  

 Ewald convergence parameter      1.8520E-01
 Ewald kmax1 kmax2 kmax3         8    6    7

 tolerance for SHAKE              1.0000E-04

 g(r) printing option                     T

 trajectory file option on  
 trajectory file start                 100
 trajectory file interval              100
 trajectory file info key                3


 relative dielectric constant     1.0000E+00

 user allocated job time (s)      1.7200E+05

 job closure time        (s)      2.0000E+02


SYSTEM SPECIFICATION

 energy units = kcal/ mol 


 number of molecular types               3

 molecular species type                  1


 name of species:             Crystalline PEO LiPF6 chains starting at

 number of molecules                    32

 number of atoms/sites                 170


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze

                         1     C           12.01115     0.10300         1         0
                         2     H            1.00797     0.03550         2         0
                         4     C           12.01115     0.10300         1         0
                         5     H            1.00797     0.03550         2         0
                         7     O           15.99940    -0.34800         1         0
                         8     C           12.01115     0.10300         1         0
                         9     H            1.00797     0.03550         2         0
                        11     C           12.01115     0.10300         1         0
                        12     H            1.00797     0.03550         2         0
                        14     O           15.99940    -0.34800         1         0
                        15     C           12.01115     0.10300         1         0
                        16     H            1.00797     0.03550         2         0
                        18     C           12.01115     0.10300         1         0
                        19     H            1.00797     0.03550         2         0
                        21     O           15.99940    -0.34800         1         0
                        22     C           12.01115     0.10300         1         0
                        23     H            1.00797     0.03550         2         0
                        25     C           12.01115     0.10300         1         0
                        26     H            1.00797     0.03550         2         0
                        28     O           15.99940    -0.34800         1         0
                        29     C           12.01115     0.10300         1         0
                        30     H            1.00797     0.03550         2         0
                        32     C           12.01115     0.10300         1         0
                        33     H            1.00797     0.03550         2         0
                        35     O           15.99940    -0.34800         1         0
                        36     C           12.01115     0.10300         1         0
                        37     H            1.00797     0.03550         2         0
                        39     C           12.01115     0.10300         1         0
                        40     H            1.00797     0.03550         2         0
                        42     O           15.99940    -0.34800         1         0
                        43     C           12.01115     0.10300         1         0
                        44     H            1.00797     0.03550         2         0
                        46     C           12.01115     0.10300         1         0
                        47     H            1.00797     0.03550         2         0
                        49     O           15.99940    -0.34800         1         0
                        50     C           12.01115     0.10300         1         0
                        51     H            1.00797     0.03550         2         0
                        53     C           12.01115     0.10300         1         0
                        54     H            1.00797     0.03550         2         0
                        56     O           15.99940    -0.34800         1         0
                        57     C           12.01115     0.10300         1         0
                        58     H            1.00797     0.03550         2         0
                        60     C           12.01115     0.10300         1         0
                        61     H            1.00797     0.03550         2         0
                        63     O           15.99940    -0.34800         1         0
                        64     C           12.01115     0.10300         1         0
                        65     H            1.00797     0.03550         2         0
                        67     C           12.01115     0.10300         1         0
                        68     H            1.00797     0.03550         2         0
                        70     O           15.99940    -0.34800         1         0
                        71     C           12.01115     0.10300         1         0
                        72     H            1.00797     0.03550         2         0
                        74     C           12.01115     0.10300         1         0
                        75     H            1.00797     0.03550         2         0
                        77     O           15.99940    -0.34800         1         0
                        78     C           12.01115     0.10300         1         0
                        79     H            1.00797     0.03550         2         0
                        81     C           12.01115     0.10300         1         0
                        82     H            1.00797     0.03550         2         0
                        84     O           15.99940    -0.34800         1         0
                        85     C           12.01115     0.10300         1         0
                        86     H            1.00797     0.03550         2         0
                        88     C           12.01115     0.10300         1         0
                        89     H            1.00797     0.03550         2         0
                        91     O           15.99940    -0.34800         1         0
                        92     C           12.01115     0.10300         1         0
                        93     H            1.00797     0.03550         2         0
                        95     C           12.01115     0.10300         1         0
                        96     H            1.00797     0.03550         2         0
                        98     O           15.99940    -0.34800         1         0
                        99     C           12.01115     0.10300         1         0
                       100     H            1.00797     0.03550         2         0
                       102     C           12.01115     0.10300         1         0
                       103     H            1.00797     0.03550         2         0
                       105     O           15.99940    -0.34800         1         0
                       106     C           12.01115     0.10300         1         0
                       107     H            1.00797     0.03550         2         0
                       109     C           12.01115     0.10300         1         0
                       110     H            1.00797     0.03550         2         0
                       112     O           15.99940    -0.34800         1         0
                       113     C           12.01115     0.10300         1         0
                       114     H            1.00797     0.03550         2         0
                       116     C           12.01115     0.10300         1         0
                       117     H            1.00797     0.03550         2         0
                       119     O           15.99940    -0.34800         1         0
                       120     C           12.01115     0.10300         1         0
                       121     H            1.00797     0.03550         2         0
                       123     C           12.01115     0.10300         1         0
                       124     H            1.00797     0.03550         2         0
                       126     O           15.99940    -0.34800         1         0
                       127     C           12.01115     0.10300         1         0
                       128     H            1.00797     0.03550         2         0
                       130     C           12.01115     0.10300         1         0
                       131     H            1.00797     0.03550         2         0
                       133     O           15.99940    -0.34800         1         0
                       134     C           12.01115     0.10300         1         0
                       135     H            1.00797     0.03550         2         0
                       137     C           12.01115     0.10300         1         0
                       138     H            1.00797     0.03550         2         0
                       140     O           15.99940    -0.34800         1         0
                       141     C           12.01115     0.10300         1         0
                       142     H            1.00797     0.03550         2         0
                       144     C           12.01115     0.10300         1         0
                       145     H            1.00797     0.03550         2         0
                       147     O           15.99940    -0.34800         1         0
                       148     C           12.01115     0.10300         1         0
                       149     H            1.00797     0.03550         2         0
                       151     C           12.01115     0.10300         1         0
                       152     H            1.00797     0.03550         2         0
                       154     O           15.99940    -0.34800         1         0
                       155     C           12.01115     0.10300         1         0
                       156     H            1.00797     0.03550         2         0
                       158     C           12.01115     0.10300         1         0
                       159     H            1.00797     0.03550         2         0
                       161     O           15.99940    -0.34800         1         0
                       162     C           12.01115     0.10300         1         0
                       163     MH           1.00797     0.02367         3         0
                       166     C           12.01115     0.10300         1         0
                       167     MH           1.00797     0.02367         3         0
                       170     O           15.99940    -0.34800         1         0

 number of chemical bonds              169


 chemical bond details:

                            key     index     index                            parameters

                           harm         1         4     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm         4         7     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm         1         2     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm         1         3     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm         4         5     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm         4         6     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm         7         8     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm         8        11     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        11        14     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm         8         9     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm         8        10     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        11        12     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        11        13     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        14        15     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        15        18     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        18        21     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        15        16     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        15        17     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        18        19     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        18        20     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        21        22     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        22        25     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        25        28     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        22        23     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        22        24     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        25        26     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        25        27     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        28        29     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        29        32     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        32        35     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        29        30     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        29        31     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        32        33     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        32        34     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        35        36     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        36        39     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        39        42     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        36        37     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        36        38     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        39        40     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        39        41     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        42        43     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        43        46     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        46        49     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        43        44     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        43        45     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        46        47     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        46        48     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        49        50     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        50        53     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        53        56     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        50        51     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        50        52     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        53        54     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        53        55     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        56        57     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        57        60     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        60        63     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        57        58     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        57        59     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        60        61     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        60        62     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        63        64     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        64        67     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        67        70     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        64        65     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        64        66     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        67        68     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        67        69     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        70        71     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        71        74     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        74        77     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        71        72     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        71        73     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        74        75     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        74        76     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        77        78     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        78        81     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        81        84     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        78        79     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        78        80     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        81        82     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        81        83     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        84        85     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        85        88     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        88        91     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        85        86     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        85        87     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        88        89     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        88        90     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        91        92     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        92        95     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm        95        98     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        92        93     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        92        94     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        95        96     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        95        97     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        98        99     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        99       102     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm       102       105     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm        99       100     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm        99       101     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       102       103     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       102       104     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       105       106     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       106       109     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm       109       112     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       106       107     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       106       108     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       109       110     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       109       111     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       112       113     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       113       116     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm       116       119     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       113       114     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       113       115     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       116       117     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       116       118     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       119       120     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       120       123     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm       123       126     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       120       121     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       120       122     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       123       124     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       123       125     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       126       127     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       127       130     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm       130       133     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       127       128     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       127       129     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       130       131     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       130       132     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       133       134     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       134       137     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm       137       140     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       134       135     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       134       136     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       137       138     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       137       139     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       140       141     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       141       144     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm       144       147     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       141       142     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       141       143     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       144       145     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       144       146     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       147       148     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       148       151     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm       151       154     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       148       149     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       148       150     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       151       152     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       151       153     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       154       155     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       155       158     6.180000E+02   1.513000E+00   0.000000E+00   0.000000E+00
                           harm       158       161     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       155       156     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       155       157     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       158       159     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       158       160     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       161       162     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       162       163     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       162       164     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       162       165     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       166       167     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       166       168     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       166       169     6.550000E+02   1.090000E+00   0.000000E+00   0.000000E+00
                           harm       166       170     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00
                           harm       170         1     7.390000E+02   1.390000E+00   0.000000E+00   0.000000E+00

 number of bond angles                 312


 bond angle details:

                            key     index     index     index     f-const       angle

                           harm         2         1         4  9.3000E+01  109.450000    0.000000    0.000000
                           harm         3         1         4  9.3000E+01  109.450000    0.000000    0.000000
                           harm         9         8        11  9.3000E+01  109.450000    0.000000    0.000000
                           harm        10         8        11  9.3000E+01  109.450000    0.000000    0.000000
                           harm        16        15        18  9.3000E+01  109.450000    0.000000    0.000000
                           harm        17        15        18  9.3000E+01  109.450000    0.000000    0.000000
                           harm        23        22        25  9.3000E+01  109.450000    0.000000    0.000000
                           harm        24        22        25  9.3000E+01  109.450000    0.000000    0.000000
                           harm        30        29        32  9.3000E+01  109.450000    0.000000    0.000000
                           harm        31        29        32  9.3000E+01  109.450000    0.000000    0.000000
                           harm        37        36        39  9.3000E+01  109.450000    0.000000    0.000000
                           harm        38        36        39  9.3000E+01  109.450000    0.000000    0.000000
                           harm        44        43        46  9.3000E+01  109.450000    0.000000    0.000000
                           harm        45        43        46  9.3000E+01  109.450000    0.000000    0.000000
                           harm        51        50        53  9.3000E+01  109.450000    0.000000    0.000000
                           harm        52        50        53  9.3000E+01  109.450000    0.000000    0.000000
                           harm        58        57        60  9.3000E+01  109.450000    0.000000    0.000000
                           harm        59        57        60  9.3000E+01  109.450000    0.000000    0.000000
                           harm        65        64        67  9.3000E+01  109.450000    0.000000    0.000000
                           harm        66        64        67  9.3000E+01  109.450000    0.000000    0.000000
                           harm        72        71        74  9.3000E+01  109.450000    0.000000    0.000000
                           harm        73        71        74  9.3000E+01  109.450000    0.000000    0.000000
                           harm        79        78        81  9.3000E+01  109.450000    0.000000    0.000000
                           harm        80        78        81  9.3000E+01  109.450000    0.000000    0.000000
                           harm        86        85        88  9.3000E+01  109.450000    0.000000    0.000000
                           harm        87        85        88  9.3000E+01  109.450000    0.000000    0.000000
                           harm        93        92        95  9.3000E+01  109.450000    0.000000    0.000000
                           harm        94        92        95  9.3000E+01  109.450000    0.000000    0.000000
                           harm       100        99       102  9.3000E+01  109.450000    0.000000    0.000000
                           harm       101        99       102  9.3000E+01  109.450000    0.000000    0.000000
                           harm       107       106       109  9.3000E+01  109.450000    0.000000    0.000000
                           harm       108       106       109  9.3000E+01  109.450000    0.000000    0.000000
                           harm       114       113       116  9.3000E+01  109.450000    0.000000    0.000000
                           harm       115       113       116  9.3000E+01  109.450000    0.000000    0.000000
                           harm       121       120       123  9.3000E+01  109.450000    0.000000    0.000000
                           harm       122       120       123  9.3000E+01  109.450000    0.000000    0.000000
                           harm       128       127       130  9.3000E+01  109.450000    0.000000    0.000000
                           harm       129       127       130  9.3000E+01  109.450000    0.000000    0.000000
                           harm       135       134       137  9.3000E+01  109.450000    0.000000    0.000000
                           harm       136       134       137  9.3000E+01  109.450000    0.000000    0.000000
                           harm       142       141       144  9.3000E+01  109.450000    0.000000    0.000000
                           harm       143       141       144  9.3000E+01  109.450000    0.000000    0.000000
                           harm       149       148       151  9.3000E+01  109.450000    0.000000    0.000000
                           harm       150       148       151  9.3000E+01  109.450000    0.000000    0.000000
                           harm       156       155       158  9.3000E+01  109.450000    0.000000    0.000000
                           harm       157       155       158  9.3000E+01  109.450000    0.000000    0.000000
                           harm         3         1         2  8.3100E+01  109.450000    0.000000    0.000000
                           harm        10         8         9  8.3100E+01  109.450000    0.000000    0.000000
                           harm        17        15        16  8.3100E+01  109.450000    0.000000    0.000000
                           harm        24        22        23  8.3100E+01  109.450000    0.000000    0.000000
                           harm        31        29        30  8.3100E+01  109.450000    0.000000    0.000000
                           harm        38        36        37  8.3100E+01  109.450000    0.000000    0.000000
                           harm        45        43        44  8.3100E+01  109.450000    0.000000    0.000000
                           harm        52        50        51  8.3100E+01  109.450000    0.000000    0.000000
                           harm        59        57        58  8.3100E+01  109.450000    0.000000    0.000000
                           harm        66        64        65  8.3100E+01  109.450000    0.000000    0.000000
                           harm        73        71        72  8.3100E+01  109.450000    0.000000    0.000000
                           harm        80        78        79  8.3100E+01  109.450000    0.000000    0.000000
                           harm        87        85        86  8.3100E+01  109.450000    0.000000    0.000000
                           harm        94        92        93  8.3100E+01  109.450000    0.000000    0.000000
                           harm       101        99       100  8.3100E+01  109.450000    0.000000    0.000000
                           harm       108       106       107  8.3100E+01  109.450000    0.000000    0.000000
                           harm       115       113       114  8.3100E+01  109.450000    0.000000    0.000000
                           harm       122       120       121  8.3100E+01  109.450000    0.000000    0.000000
                           harm       129       127       128  8.3100E+01  109.450000    0.000000    0.000000
                           harm       136       134       135  8.3100E+01  109.450000    0.000000    0.000000
                           harm       143       141       142  8.3100E+01  109.450000    0.000000    0.000000
                           harm       150       148       149  8.3100E+01  109.450000    0.000000    0.000000
                           harm       157       155       156  8.3100E+01  109.450000    0.000000    0.000000
                           harm         1         4         5  9.3000E+01  109.450000    0.000000    0.000000
                           harm         1         4         6  9.3000E+01  109.450000    0.000000    0.000000
                           harm         8        11        12  9.3000E+01  109.450000    0.000000    0.000000
                           harm         8        11        13  9.3000E+01  109.450000    0.000000    0.000000
                           harm        15        18        19  9.3000E+01  109.450000    0.000000    0.000000
                           harm        15        18        20  9.3000E+01  109.450000    0.000000    0.000000
                           harm        22        25        26  9.3000E+01  109.450000    0.000000    0.000000
                           harm        22        25        27  9.3000E+01  109.450000    0.000000    0.000000
                           harm        29        32        33  9.3000E+01  109.450000    0.000000    0.000000
                           harm        29        32        34  9.3000E+01  109.450000    0.000000    0.000000
                           harm        36        39        40  9.3000E+01  109.450000    0.000000    0.000000
                           harm        36        39        41  9.3000E+01  109.450000    0.000000    0.000000
                           harm        43        46        47  9.3000E+01  109.450000    0.000000    0.000000
                           harm        43        46        48  9.3000E+01  109.450000    0.000000    0.000000
                           harm        50        53        54  9.3000E+01  109.450000    0.000000    0.000000
                           harm        50        53        55  9.3000E+01  109.450000    0.000000    0.000000
                           harm        57        60        61  9.3000E+01  109.450000    0.000000    0.000000
                           harm        57        60        62  9.3000E+01  109.450000    0.000000    0.000000
                           harm        64        67        68  9.3000E+01  109.450000    0.000000    0.000000
                           harm        64        67        69  9.3000E+01  109.450000    0.000000    0.000000
                           harm        71        74        75  9.3000E+01  109.450000    0.000000    0.000000
                           harm        71        74        76  9.3000E+01  109.450000    0.000000    0.000000
                           harm        78        81        82  9.3000E+01  109.450000    0.000000    0.000000
                           harm        78        81        83  9.3000E+01  109.450000    0.000000    0.000000
                           harm        85        88        89  9.3000E+01  109.450000    0.000000    0.000000
                           harm        85        88        90  9.3000E+01  109.450000    0.000000    0.000000
                           harm        92        95        96  9.3000E+01  109.450000    0.000000    0.000000
                           harm        92        95        97  9.3000E+01  109.450000    0.000000    0.000000
                           harm        99       102       103  9.3000E+01  109.450000    0.000000    0.000000
                           harm        99       102       104  9.3000E+01  109.450000    0.000000    0.000000
                           harm       106       109       110  9.3000E+01  109.450000    0.000000    0.000000
                           harm       106       109       111  9.3000E+01  109.450000    0.000000    0.000000
                           harm       113       116       117  9.3000E+01  109.450000    0.000000    0.000000
                           harm       113       116       118  9.3000E+01  109.450000    0.000000    0.000000
                           harm       120       123       124  9.3000E+01  109.450000    0.000000    0.000000
                           harm       120       123       125  9.3000E+01  109.450000    0.000000    0.000000
                           harm       127       130       131  9.3000E+01  109.450000    0.000000    0.000000
                           harm       127       130       132  9.3000E+01  109.450000    0.000000    0.000000
                           harm       134       137       138  9.3000E+01  109.450000    0.000000    0.000000
                           harm       134       137       139  9.3000E+01  109.450000    0.000000    0.000000
                           harm       141       144       145  9.3000E+01  109.450000    0.000000    0.000000
                           harm       141       144       146  9.3000E+01  109.450000    0.000000    0.000000
                           harm       148       151       152  9.3000E+01  109.450000    0.000000    0.000000
                           harm       148       151       153  9.3000E+01  109.450000    0.000000    0.000000
                           harm       155       158       159  9.3000E+01  109.450000    0.000000    0.000000
                           harm       155       158       160  9.3000E+01  109.450000    0.000000    0.000000
                           harm         5         4         6  8.3100E+01  109.450000    0.000000    0.000000
                           harm        12        11        13  8.3100E+01  109.450000    0.000000    0.000000
                           harm        19        18        20  8.3100E+01  109.450000    0.000000    0.000000
                           harm        26        25        27  8.3100E+01  109.450000    0.000000    0.000000
                           harm        33        32        34  8.3100E+01  109.450000    0.000000    0.000000
                           harm        40        39        41  8.3100E+01  109.450000    0.000000    0.000000
                           harm        47        46        48  8.3100E+01  109.450000    0.000000    0.000000
                           harm        54        53        55  8.3100E+01  109.450000    0.000000    0.000000
                           harm        61        60        62  8.3100E+01  109.450000    0.000000    0.000000
                           harm        68        67        69  8.3100E+01  109.450000    0.000000    0.000000
                           harm        75        74        76  8.3100E+01  109.450000    0.000000    0.000000
                           harm        82        81        83  8.3100E+01  109.450000    0.000000    0.000000
                           harm        89        88        90  8.3100E+01  109.450000    0.000000    0.000000
                           harm        96        95        97  8.3100E+01  109.450000    0.000000    0.000000
                           harm       103       102       104  8.3100E+01  109.450000    0.000000    0.000000
                           harm       110       109       111  8.3100E+01  109.450000    0.000000    0.000000
                           harm       117       116       118  8.3100E+01  109.450000    0.000000    0.000000
                           harm       124       123       125  8.3100E+01  109.450000    0.000000    0.000000
                           harm       131       130       132  8.3100E+01  109.450000    0.000000    0.000000
                           harm       138       137       139  8.3100E+01  109.450000    0.000000    0.000000
                           harm       145       144       146  8.3100E+01  109.450000    0.000000    0.000000
                           harm       152       151       153  8.3100E+01  109.450000    0.000000    0.000000
                           harm       159       158       160  8.3100E+01  109.450000    0.000000    0.000000
                           harm         1         4         7  1.5290E+02  110.000000    0.000000    0.000000
                           harm         8        11        14  1.5290E+02  110.000000    0.000000    0.000000
                           harm        15        18        21  1.5290E+02  110.000000    0.000000    0.000000
                           harm        22        25        28  1.5290E+02  110.000000    0.000000    0.000000
                           harm        29        32        35  1.5290E+02  110.000000    0.000000    0.000000
                           harm        36        39        42  1.5290E+02  110.000000    0.000000    0.000000
                           harm        43        46        49  1.5290E+02  110.000000    0.000000    0.000000
                           harm        50        53        56  1.5290E+02  110.000000    0.000000    0.000000
                           harm        57        60        63  1.5290E+02  110.000000    0.000000    0.000000
                           harm        64        67        70  1.5290E+02  110.000000    0.000000    0.000000
                           harm        71        74        77  1.5290E+02  110.000000    0.000000    0.000000
                           harm        78        81        84  1.5290E+02  110.000000    0.000000    0.000000
                           harm        85        88        91  1.5290E+02  110.000000    0.000000    0.000000
                           harm        92        95        98  1.5290E+02  110.000000    0.000000    0.000000
                           harm        99       102       105  1.5290E+02  110.000000    0.000000    0.000000
                           harm       106       109       112  1.5290E+02  110.000000    0.000000    0.000000
                           harm       113       116       119  1.5290E+02  110.000000    0.000000    0.000000
                           harm       120       123       126  1.5290E+02  110.000000    0.000000    0.000000
                           harm       127       130       133  1.5290E+02  110.000000    0.000000    0.000000
                           harm       134       137       140  1.5290E+02  110.000000    0.000000    0.000000
                           harm       141       144       147  1.5290E+02  110.000000    0.000000    0.000000
                           harm       148       151       154  1.5290E+02  110.000000    0.000000    0.000000
                           harm       155       158       161  1.5290E+02  110.000000    0.000000    0.000000
                           harm         5         4         7  9.8000E+01  109.450000    0.000000    0.000000
                           harm         6         4         7  9.8000E+01  109.450000    0.000000    0.000000
                           harm        12        11        14  9.8000E+01  109.450000    0.000000    0.000000
                           harm        13        11        14  9.8000E+01  109.450000    0.000000    0.000000
                           harm        19        18        21  9.8000E+01  109.450000    0.000000    0.000000
                           harm        20        18        21  9.8000E+01  109.450000    0.000000    0.000000
                           harm        26        25        28  9.8000E+01  109.450000    0.000000    0.000000
                           harm        27        25        28  9.8000E+01  109.450000    0.000000    0.000000
                           harm        33        32        35  9.8000E+01  109.450000    0.000000    0.000000
                           harm        34        32        35  9.8000E+01  109.450000    0.000000    0.000000
                           harm        40        39        42  9.8000E+01  109.450000    0.000000    0.000000
                           harm        41        39        42  9.8000E+01  109.450000    0.000000    0.000000
                           harm        47        46        49  9.8000E+01  109.450000    0.000000    0.000000
                           harm        48        46        49  9.8000E+01  109.450000    0.000000    0.000000
                           harm        54        53        56  9.8000E+01  109.450000    0.000000    0.000000
                           harm        55        53        56  9.8000E+01  109.450000    0.000000    0.000000
                           harm        61        60        63  9.8000E+01  109.450000    0.000000    0.000000
                           harm        62        60        63  9.8000E+01  109.450000    0.000000    0.000000
                           harm        68        67        70  9.8000E+01  109.450000    0.000000    0.000000
                           harm        69        67        70  9.8000E+01  109.450000    0.000000    0.000000
                           harm        75        74        77  9.8000E+01  109.450000    0.000000    0.000000
                           harm        76        74        77  9.8000E+01  109.450000    0.000000    0.000000
                           harm        82        81        84  9.8000E+01  109.450000    0.000000    0.000000
                           harm        83        81        84  9.8000E+01  109.450000    0.000000    0.000000
                           harm        89        88        91  9.8000E+01  109.450000    0.000000    0.000000
                           harm        90        88        91  9.8000E+01  109.450000    0.000000    0.000000
                           harm        96        95        98  9.8000E+01  109.450000    0.000000    0.000000
                           harm        97        95        98  9.8000E+01  109.450000    0.000000    0.000000
                           harm       103       102       105  9.8000E+01  109.450000    0.000000    0.000000
                           harm       104       102       105  9.8000E+01  109.450000    0.000000    0.000000
                           harm       110       109       112  9.8000E+01  109.450000    0.000000    0.000000
                           harm       111       109       112  9.8000E+01  109.450000    0.000000    0.000000
                           harm       117       116       119  9.8000E+01  109.450000    0.000000    0.000000
                           harm       118       116       119  9.8000E+01  109.450000    0.000000    0.000000
                           harm       124       123       126  9.8000E+01  109.450000    0.000000    0.000000
                           harm       125       123       126  9.8000E+01  109.450000    0.000000    0.000000
                           harm       131       130       133  9.8000E+01  109.450000    0.000000    0.000000
                           harm       132       130       133  9.8000E+01  109.450000    0.000000    0.000000
                           harm       138       137       140  9.8000E+01  109.450000    0.000000    0.000000
                           harm       139       137       140  9.8000E+01  109.450000    0.000000    0.000000
                           harm       145       144       147  9.8000E+01  109.450000    0.000000    0.000000
                           harm       146       144       147  9.8000E+01  109.450000    0.000000    0.000000
                           harm       152       151       154  9.8000E+01  109.450000    0.000000    0.000000
                           harm       153       151       154  9.8000E+01  109.450000    0.000000    0.000000
                           harm       159       158       161  9.8000E+01  109.450000    0.000000    0.000000
                           harm       160       158       161  9.8000E+01  109.450000    0.000000    0.000000
                           harm         4         7         8  2.1910E+02  112.000000    0.000000    0.000000
                           harm        11        14        15  2.1910E+02  112.000000    0.000000    0.000000
                           harm        18        21        22  2.1910E+02  112.000000    0.000000    0.000000
                           harm        25        28        29  2.1910E+02  112.000000    0.000000    0.000000
                           harm        32        35        36  2.1910E+02  112.000000    0.000000    0.000000
                           harm        39        42        43  2.1910E+02  112.000000    0.000000    0.000000
                           harm        46        49        50  2.1910E+02  112.000000    0.000000    0.000000
                           harm        53        56        57  2.1910E+02  112.000000    0.000000    0.000000
                           harm        60        63        64  2.1910E+02  112.000000    0.000000    0.000000
                           harm        67        70        71  2.1910E+02  112.000000    0.000000    0.000000
                           harm        74        77        78  2.1910E+02  112.000000    0.000000    0.000000
                           harm        81        84        85  2.1910E+02  112.000000    0.000000    0.000000
                           harm        88        91        92  2.1910E+02  112.000000    0.000000    0.000000
                           harm        95        98        99  2.1910E+02  112.000000    0.000000    0.000000
                           harm       102       105       106  2.1910E+02  112.000000    0.000000    0.000000
                           harm       109       112       113  2.1910E+02  112.000000    0.000000    0.000000
                           harm       116       119       120  2.1910E+02  112.000000    0.000000    0.000000
                           harm       123       126       127  2.1910E+02  112.000000    0.000000    0.000000
                           harm       130       133       134  2.1910E+02  112.000000    0.000000    0.000000
                           harm       137       140       141  2.1910E+02  112.000000    0.000000    0.000000
                           harm       144       147       148  2.1910E+02  112.000000    0.000000    0.000000
                           harm       151       154       155  2.1910E+02  112.000000    0.000000    0.000000
                           harm       158       161       162  2.1910E+02  112.000000    0.000000    0.000000
                           harm         7         8         9  9.8000E+01  109.450000    0.000000    0.000000
                           harm         7         8        10  9.8000E+01  109.450000    0.000000    0.000000
                           harm        14        15        16  9.8000E+01  109.450000    0.000000    0.000000
                           harm        14        15        17  9.8000E+01  109.450000    0.000000    0.000000
                           harm        21        22        23  9.8000E+01  109.450000    0.000000    0.000000
                           harm        21        22        24  9.8000E+01  109.450000    0.000000    0.000000
                           harm        28        29        30  9.8000E+01  109.450000    0.000000    0.000000
                           harm        28        29        31  9.8000E+01  109.450000    0.000000    0.000000
                           harm        35        36        37  9.8000E+01  109.450000    0.000000    0.000000
                           harm        35        36        38  9.8000E+01  109.450000    0.000000    0.000000
                           harm        42        43        44  9.8000E+01  109.450000    0.000000    0.000000
                           harm        42        43        45  9.8000E+01  109.450000    0.000000    0.000000
                           harm        49        50        51  9.8000E+01  109.450000    0.000000    0.000000
                           harm        49        50        52  9.8000E+01  109.450000    0.000000    0.000000
                           harm        56        57        58  9.8000E+01  109.450000    0.000000    0.000000
                           harm        56        57        59  9.8000E+01  109.450000    0.000000    0.000000
                           harm        63        64        65  9.8000E+01  109.450000    0.000000    0.000000
                           harm        63        64        66  9.8000E+01  109.450000    0.000000    0.000000
                           harm        70        71        72  9.8000E+01  109.450000    0.000000    0.000000
                           harm        70        71        73  9.8000E+01  109.450000    0.000000    0.000000
                           harm        77        78        79  9.8000E+01  109.450000    0.000000    0.000000
                           harm        77        78        80  9.8000E+01  109.450000    0.000000    0.000000
                           harm        84        85        86  9.8000E+01  109.450000    0.000000    0.000000
                           harm        84        85        87  9.8000E+01  109.450000    0.000000    0.000000
                           harm        91        92        93  9.8000E+01  109.450000    0.000000    0.000000
                           harm        91        92        94  9.8000E+01  109.450000    0.000000    0.000000
                           harm        98        99       100  9.8000E+01  109.450000    0.000000    0.000000
                           harm        98        99       101  9.8000E+01  109.450000    0.000000    0.000000
                           harm       105       106       107  9.8000E+01  109.450000    0.000000    0.000000
                           harm       105       106       108  9.8000E+01  109.450000    0.000000    0.000000
                           harm       112       113       114  9.8000E+01  109.450000    0.000000    0.000000
                           harm       112       113       115  9.8000E+01  109.450000    0.000000    0.000000
                           harm       119       120       121  9.8000E+01  109.450000    0.000000    0.000000
                           harm       119       120       122  9.8000E+01  109.450000    0.000000    0.000000
                           harm       126       127       128  9.8000E+01  109.450000    0.000000    0.000000
                           harm       126       127       129  9.8000E+01  109.450000    0.000000    0.000000
                           harm       133       134       135  9.8000E+01  109.450000    0.000000    0.000000
                           harm       133       134       136  9.8000E+01  109.450000    0.000000    0.000000
                           harm       140       141       142  9.8000E+01  109.450000    0.000000    0.000000
                           harm       140       141       143  9.8000E+01  109.450000    0.000000    0.000000
                           harm       147       148       149  9.8000E+01  109.450000    0.000000    0.000000
                           harm       147       148       150  9.8000E+01  109.450000    0.000000    0.000000
                           harm       154       155       156  9.8000E+01  109.450000    0.000000    0.000000
                           harm       154       155       157  9.8000E+01  109.450000    0.000000    0.000000
                           harm         7         8        11  1.5290E+02  110.000000    0.000000    0.000000
                           harm        14        15        18  1.5290E+02  110.000000    0.000000    0.000000
                           harm        21        22        25  1.5290E+02  110.000000    0.000000    0.000000
                           harm        28        29        32  1.5290E+02  110.000000    0.000000    0.000000
                           harm        35        36        39  1.5290E+02  110.000000    0.000000    0.000000
                           harm        42        43        46  1.5290E+02  110.000000    0.000000    0.000000
                           harm        49        50        53  1.5290E+02  110.000000    0.000000    0.000000
                           harm        56        57        60  1.5290E+02  110.000000    0.000000    0.000000
                           harm        63        64        67  1.5290E+02  110.000000    0.000000    0.000000
                           harm        70        71        74  1.5290E+02  110.000000    0.000000    0.000000
                           harm        77        78        81  1.5290E+02  110.000000    0.000000    0.000000
                           harm        84        85        88  1.5290E+02  110.000000    0.000000    0.000000
                           harm        91        92        95  1.5290E+02  110.000000    0.000000    0.000000
                           harm        98        99       102  1.5290E+02  110.000000    0.000000    0.000000
                           harm       105       106       109  1.5290E+02  110.000000    0.000000    0.000000
                           harm       112       113       116  1.5290E+02  110.000000    0.000000    0.000000
                           harm       119       120       123  1.5290E+02  110.000000    0.000000    0.000000
                           harm       126       127       130  1.5290E+02  110.000000    0.000000    0.000000
                           harm       133       134       137  1.5290E+02  110.000000    0.000000    0.000000
                           harm       140       141       144  1.5290E+02  110.000000    0.000000    0.000000
                           harm       147       148       151  1.5290E+02  110.000000    0.000000    0.000000
                           harm       154       155       158  1.5290E+02  110.000000    0.000000    0.000000
                           harm       161       162       163  9.8000E+01  109.450000    0.000000    0.000000
                           harm       161       162       164  9.8000E+01  109.450000    0.000000    0.000000
                           harm       161       162       165  9.8000E+01  109.450000    0.000000    0.000000
                           harm       163       162       164  8.3100E+01  109.450000    0.000000    0.000000
                           harm       163       162       165  8.3100E+01  109.450000    0.000000    0.000000
                           harm       164       162       165  8.3100E+01  109.450000    0.000000    0.000000
                           harm       167       166       168  8.3100E+01  109.450000    0.000000    0.000000
                           harm       167       166       169  8.3100E+01  109.450000    0.000000    0.000000
                           harm       168       166       169  8.3100E+01  109.450000    0.000000    0.000000
                           harm       167       166       170  9.8000E+01  109.450000    0.000000    0.000000
                           harm       168       166       170  9.8000E+01  109.450000    0.000000    0.000000
                           harm       169       166       170  9.8000E+01  109.450000    0.000000    0.000000
                           harm       166       170         1  2.1910E+02  112.000000    0.000000    0.000000
                           harm       170         1         2  9.8000E+01  109.450000    0.000000    0.000000
                           harm       170         1         3  9.8000E+01  109.450000    0.000000    0.000000
                           harm       170         1         4  1.5290E+02  110.000000    0.000000    0.000000

 number of dihedral angles             167


 dihedral angle details:

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

                           sylv         1         4         7         8  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv         8        11        14        15  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        15        18        21        22  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        22        25        28        29  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        29        32        35        36  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        36        39        42        43  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        43        46        49        50  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        50        53        56        57  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        57        60        63        64  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        64        67        70        71  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        71        74        77        78  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        78        81        84        85  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        85        88        91        92  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        92        95        98        99  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        99       102       105       106  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       106       109       112       113  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       113       116       119       120  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       120       123       126       127  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       127       130       133       134  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       134       137       140       141  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       141       144       147       148  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       148       151       154       155  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       155       158       161       162  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv         4         7         8        11  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        11        14        15        18  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        18        21        22        25  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        25        28        29        32  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        32        35        36        39  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        39        42        43        46  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        46        49        50        53  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        53        56        57        60  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        60        63        64        67  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        67        70        71        74  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        74        77        78        81  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        81        84        85        88  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        88        91        92        95  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv        95        98        99       102  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       102       105       106       109  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       109       112       113       116  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       116       119       120       123  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       123       126       127       130  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       130       133       134       137  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       137       140       141       144  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       144       147       148       151  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       151       154       155       158  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv         7         8        11        14  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        14        15        18        21  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        21        22        25        28  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        28        29        32        35  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        35        36        39        42  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        42        43        46        49  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        49        50        53        56  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        56        57        60        63  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        63        64        67        70  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        70        71        74        77  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        77        78        81        84  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        84        85        88        91  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        91        92        95        98  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv        98        99       102       105  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv       105       106       109       112  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv       112       113       116       119  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv       119       120       123       126  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv       126       127       130       133  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv       133       134       137       140  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv       140       141       144       147  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv       147       148       151       154  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           sylv       154       155       158       161  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           cos3       158       161       162       163  0.0000E+00    0.000000    0.730000    0.000000    0.000000
                           cos3       158       161       162       164  0.0000E+00    0.000000    0.730000    0.000000    0.000000
                           cos3       158       161       162       165  0.0000E+00    0.000000    0.730000    0.000000    0.000000
                           cos3       167       166       170         1  0.0000E+00    0.000000    0.730000    0.000000    0.000000
                           cos3       168       166       170         1  0.0000E+00    0.000000    0.730000    0.000000    0.000000
                           cos3       169       166       170         1  0.0000E+00    0.000000    0.730000    0.000000    0.000000
                           sylv       166       170         1         4  0.0000E+00  0.0000E+00
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339    0.000000    0.000000    0.000000    0.000000
                           sylv       170         1         4         7  0.0000E+00  0.0000E+00
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021    0.000000    0.000000    0.000000    0.000000
                           zero         2         1         4         5
                           zero         2         1         4         6
                           zero         3         1         4         5
                           zero         3         1         4         6
                           zero         9         8        11        12
                           zero         9         8        11        13
                           zero        10         8        11        12
                           zero        10         8        11        13
                           zero        16        15        18        19
                           zero        16        15        18        20
                           zero        17        15        18        19
                           zero        17        15        18        20
                           zero        23        22        25        26
                           zero        23        22        25        27
                           zero        24        22        25        26
                           zero        24        22        25        27
                           zero        30        29        32        33
                           zero        30        29        32        34
                           zero        31        29        32        33
                           zero        31        29        32        34
                           zero        37        36        39        40
                           zero        37        36        39        41
                           zero        38        36        39        40
                           zero        38        36        39        41
                           zero        44        43        46        47
                           zero        44        43        46        48
                           zero        45        43        46        47
                           zero        45        43        46        48
                           zero        51        50        53        54
                           zero        51        50        53        55
                           zero        52        50        53        54
                           zero        52        50        53        55
                           zero        58        57        60        61
                           zero        58        57        60        62
                           zero        59        57        60        61
                           zero        59        57        60        62
                           zero        65        64        67        68
                           zero        65        64        67        69
                           zero        66        64        67        68
                           zero        66        64        67        69
                           zero        72        71        74        75
                           zero        72        71        74        76
                           zero        73        71        74        75
                           zero        73        71        74        76
                           zero        79        78        81        82
                           zero        79        78        81        83
                           zero        80        78        81        82
                           zero        80        78        81        83
                           zero        86        85        88        89
                           zero        86        85        88        90
                           zero        87        85        88        89
                           zero        87        85        88        90
                           zero        93        92        95        96
                           zero        93        92        95        97
                           zero        94        92        95        96
                           zero        94        92        95        97
                           zero       100        99       102       103
                           zero       100        99       102       104
                           zero       101        99       102       103
                           zero       101        99       102       104
                           zero       107       106       109       110
                           zero       107       106       109       111
                           zero       108       106       109       110
                           zero       108       106       109       111
                           zero       114       113       116       117
                           zero       114       113       116       118
                           zero       115       113       116       117
                           zero       115       113       116       118
                           zero       121       120       123       124
                           zero       121       120       123       125
                           zero       122       120       123       124
                           zero       122       120       123       125
                           zero       128       127       130       131
                           zero       128       127       130       132
                           zero       129       127       130       131
                           zero       129       127       130       132
                           zero       135       134       137       138
                           zero       135       134       137       139
                           zero       136       134       137       138
                           zero       136       134       137       139
                           zero       142       141       144       145
                           zero       142       141       144       146
                           zero       143       141       144       145
                           zero       143       141       144       146
                           zero       149       148       151       152
                           zero       149       148       151       153
                           zero       150       148       151       152
                           zero       150       148       151       153
                           zero       156       155       158       159
                           zero       156       155       158       160
                           zero       157       155       158       159
                           zero       157       155       158       160

 molecular species type                  2


 name of species:             PF6- anion                              

 number of molecules                   128

 number of atoms/sites                   7


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze

                       171     P           30.97376     1.40000         1         0
                       172     F           18.99840    -0.40000         6         0

 number of chemical bonds                6


 chemical bond details:

                            key     index     index                            parameters

                           harm         1         2     4.000000E+02   1.635000E+00   0.000000E+00   0.000000E+00
                           harm         1         3     4.000000E+02   1.635000E+00   0.000000E+00   0.000000E+00
                           harm         1         4     4.000000E+02   1.635000E+00   0.000000E+00   0.000000E+00
                           harm         1         5     4.000000E+02   1.635000E+00   0.000000E+00   0.000000E+00
                           harm         1         6     4.000000E+02   1.635000E+00   0.000000E+00   0.000000E+00
                           harm         1         7     4.000000E+02   1.635000E+00   0.000000E+00   0.000000E+00

 number of bond angles                  12


 bond angle details:

                            key     index     index     index     f-const       angle

                           harm         2         1         3  2.0000E+02   90.000000    0.000000    0.000000
                           harm         2         1         4  2.0000E+02   90.000000    0.000000    0.000000
                           harm         2         1         5  2.0000E+02   90.000000    0.000000    0.000000
                           harm         2         1         6  2.0000E+02   90.000000    0.000000    0.000000
                           harm         7         1         3  2.0000E+02   90.000000    0.000000    0.000000
                           harm         7         1         4  2.0000E+02   90.000000    0.000000    0.000000
                           harm         7         1         5  2.0000E+02   90.000000    0.000000    0.000000
                           harm         7         1         6  2.0000E+02   90.000000    0.000000    0.000000
                           harm         3         1         4  2.0000E+02   90.000000    0.000000    0.000000
                           harm         3         1         5  2.0000E+02   90.000000    0.000000    0.000000
                           harm         6         1         4  2.0000E+02   90.000000    0.000000    0.000000
                           harm         6         1         5  2.0000E+02   90.000000    0.000000    0.000000

 molecular species type                  3


 name of species:             Li+                                     

 number of molecules                   128

 number of atoms/sites                   1


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze

                       178     Li           6.94100     1.00000         1         0

  *** warning - total system charge:    0.000640 ***


 number of specified pair potentials        28


                atom 1  atom 2      key                              parameters


                C       O         buck     4.29316E+04  2.75500E-01  3.52800E+02  0.00000E+00  0.00000E+00
                C       C         buck     3.16151E+04  3.02510E-01  6.47800E+02  0.00000E+00  0.00000E+00
                C       H         buck     1.50467E+04  2.71510E-01  1.81500E+02  0.00000E+00  0.00000E+00
                O       H         buck     2.04326E+04  2.44500E-01  9.88000E+01  0.00000E+00  0.00000E+00
                O       O         buck     5.82989E+04  2.48490E-01  1.92100E+02  0.00000E+00  0.00000E+00
                H       H         buck     7.16120E+03  2.40500E-01  5.08000E+01  0.00000E+00  0.00000E+00
                MH      MH        buck     7.16120E+03  2.40500E-01  5.08000E+01  0.00000E+00  0.00000E+00
                C       MH        buck     1.50467E+04  2.71510E-01  1.81500E+02  0.00000E+00  0.00000E+00
                O       MH        buck     2.04326E+04  2.44500E-01  9.88000E+01  0.00000E+00  0.00000E+00
                Li      Li        dibu     4.41950E+04  1.37420E-01  0.00000E+00  6.60000E+00  0.00000E+00
                Li      O         dibu     1.91106E+05  1.75100E-01  0.00000E+00  5.46000E+01  0.00000E+00
                Li      C         dibu     8.14000E+03  3.79940E-01  0.00000E+00  3.36000E+02  0.00000E+00
                Li      H         dibu     1.31390E+04  2.28520E-01  0.00000E+00  5.50000E+01  0.00000E+00
                Li      MH        dibu     1.31390E+04  2.28520E-01  0.00000E+00  5.50000E+01  0.00000E+00
                P       P         dibu     5.00000E+06  2.00000E-01  2.35000E+03  4.26000E+02  0.00000E+00
                P       O         buck     1.01480E+05  2.36410E-01  9.67000E+02  0.00000E+00  0.00000E+00
                P       C         buck     4.50940E+04  2.66810E-01  1.22700E+03  0.00000E+00  0.00000E+00
                P       H         buck     1.89650E+04  2.42540E-01  2.53000E+02  0.00000E+00  0.00000E+00
                P       MH        buck     1.89650E+04  2.42540E-01  2.53000E+02  0.00000E+00  0.00000E+00
                P       Li        dibu     2.96400E+03  4.87810E-01  0.00000E+00  1.92000E+02  0.00000E+00
                F       F         dibu     1.35782E+05  2.19970E-01  8.00000E+01  2.20000E+01  0.00000E+00
                F       O         buck     1.01480E+05  2.36410E-01  2.06000E+02  0.00000E+00  0.00000E+00
                F       C         buck     4.50940E+04  2.66810E-01  1.01000E+02  0.00000E+00  0.00000E+00
                F       H         buck     1.23000E+04  2.41370E-01  4.50000E+01  0.00000E+00  0.00000E+00
                F       MH        buck     1.23000E+04  2.41370E-01  4.50000E+01  0.00000E+00  0.00000E+00
                F       Li        di12     6.49800E+03  0.00000E+00  7.10000E+01  0.00000E+00  0.00000E+00
                F       P         dibu     2.01488E+06  2.32400E-01  5.00000E+02  1.39000E+02  0.00000E+00
                H       MH        buck     7.16120E+03  2.40500E-01  5.08000E+01  0.00000E+00  0.00000E+00

 configuration file name: 

          EO-LiPF6 MDbox  4a2b4c unitcells SG P 21added MH-sadded MH-sadded MH-sadded MH- 


 selected image convention               3


 simulation cell vectors


                        47.406420    0.745650   -0.601753
                         0.711300   33.975874   -0.103790
                       -12.167676   -0.252114   34.879685


 system volume            55912.3617720    


 total degrees of freedom                     19389.
 rotational degrees of freedom                    0.
 shell pseudo degrees of freedom                  0.


 sample of starting configuration

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


      1  9.8248E+00  1.9393E+00 -1.0836E+01  8.0867E+00 -1.1097E+00 -4.9138E+00 -2.3047E+03 -6.9199E+03 -3.8866E+02
    325  1.0713E+01 -8.4541E-01 -6.2677E+00 -1.6876E-01  1.6373E+00  2.0634E+00  1.5125E+03  3.5536E+03  4.5650E+03
    649 -7.2383E+00  7.4811E+00 -5.4310E+00  2.1511E+01 -3.8274E+01 -1.2269E+01  2.6126E+03 -4.1355E+03  1.1835E+02
    973  1.3452E+01  1.7193E+01 -6.1222E+00  3.6000E+00  2.3082E+00 -4.1205E+00 -2.5657E+03 -1.4594E+04  3.5532E+03
   1297  1.9666E+01 -1.0984E+01 -8.9170E+00 -1.0125E+01  1.9369E+01 -1.5980E+01  5.0634E+03 -5.5139E+03 -5.2877E+03
   1621 -2.2688E+01  1.3196E+00  2.6676E-01  3.0785E+00  4.3084E+00  1.8094E+00 -7.6330E+03  2.8005E+04 -1.0063E+04
   1945  6.9097E+00  5.9518E+00  2.2327E+00  3.4654E+00  4.5938E+00  9.1139E+00  4.5798E+03 -2.3816E+03 -4.3090E+03
   2269 -2.1141E+01  1.6061E+01  2.6490E+00 -1.3159