Crystalline PEO LiPF6 methyl chains 4a2b4c, all bonds flexible, smectic2A
UNITS kcal                                    
MOLECULES 3
Crystalline PEO LiPF6 chains starting at C9, C5, C3, C11 circularly
NUMMOLS    32
ATOMS   170
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
H            1.00797     0.03550    2
C           12.01115     0.10300    1
H            1.00797     0.03550    2
O           15.99940    -0.34800    1
C           12.01115     0.10300    1
MH           1.00797     0.02367    3
C           12.01115     0.10300    1
MH           1.00797     0.02367    3
O           15.99940    -0.34800    1
BONDS   169
harm    1    4  618.000000    1.513000
harm    4    7  739.000000    1.390000
harm    1    2  655.000000    1.090000
harm    1    3  655.000000    1.090000
harm    4    5  655.000000    1.090000
harm    4    6  655.000000    1.090000
harm    7    8  739.000000    1.390000
harm    8   11  618.000000    1.513000
harm   11   14  739.000000    1.390000
harm    8    9  655.000000    1.090000
harm    8   10  655.000000    1.090000
harm   11   12  655.000000    1.090000
harm   11   13  655.000000    1.090000
harm   14   15  739.000000    1.390000
harm   15   18  618.000000    1.513000
harm   18   21  739.000000    1.390000
harm   15   16  655.000000    1.090000
harm   15   17  655.000000    1.090000
harm   18   19  655.000000    1.090000
harm   18   20  655.000000    1.090000
harm   21   22  739.000000    1.390000
harm   22   25  618.000000    1.513000
harm   25   28  739.000000    1.390000
harm   22   23  655.000000    1.090000
harm   22   24  655.000000    1.090000
harm   25   26  655.000000    1.090000
harm   25   27  655.000000    1.090000
harm   28   29  739.000000    1.390000
harm   29   32  618.000000    1.513000
harm   32   35  739.000000    1.390000
harm   29   30  655.000000    1.090000
harm   29   31  655.000000    1.090000
harm   32   33  655.000000    1.090000
harm   32   34  655.000000    1.090000
harm   35   36  739.000000    1.390000
harm   36   39  618.000000    1.513000
harm   39   42  739.000000    1.390000
harm   36   37  655.000000    1.090000
harm   36   38  655.000000    1.090000
harm   39   40  655.000000    1.090000
harm   39   41  655.000000    1.090000
harm   42   43  739.000000    1.390000
harm   43   46  618.000000    1.513000
harm   46   49  739.000000    1.390000
harm   43   44  655.000000    1.090000
harm   43   45  655.000000    1.090000
harm   46   47  655.000000    1.090000
harm   46   48  655.000000    1.090000
harm   49   50  739.000000    1.390000
harm   50   53  618.000000    1.513000
harm   53   56  739.000000    1.390000
harm   50   51  655.000000    1.090000
harm   50   52  655.000000    1.090000
harm   53   54  655.000000    1.090000
harm   53   55  655.000000    1.090000
harm   56   57  739.000000    1.390000
harm   57   60  618.000000    1.513000
harm   60   63  739.000000    1.390000
harm   57   58  655.000000    1.090000
harm   57   59  655.000000    1.090000
harm   60   61  655.000000    1.090000
harm   60   62  655.000000    1.090000
harm   63   64  739.000000    1.390000
harm   64   67  618.000000    1.513000
harm   67   70  739.000000    1.390000
harm   64   65  655.000000    1.090000
harm   64   66  655.000000    1.090000
harm   67   68  655.000000    1.090000
harm   67   69  655.000000    1.090000
harm   70   71  739.000000    1.390000
harm   71   74  618.000000    1.513000
harm   74   77  739.000000    1.390000
harm   71   72  655.000000    1.090000
harm   71   73  655.000000    1.090000
harm   74   75  655.000000    1.090000
harm   74   76  655.000000    1.090000
harm   77   78  739.000000    1.390000
harm   78   81  618.000000    1.513000
harm   81   84  739.000000    1.390000
harm   78   79  655.000000    1.090000
harm   78   80  655.000000    1.090000
harm   81   82  655.000000    1.090000
harm   81   83  655.000000    1.090000
harm   84   85  739.000000    1.390000
harm   85   88  618.000000    1.513000
harm   88   91  739.000000    1.390000
harm   85   86  655.000000    1.090000
harm   85   87  655.000000    1.090000
harm   88   89  655.000000    1.090000
harm   88   90  655.000000    1.090000
harm   91   92  739.000000    1.390000
harm   92   95  618.000000    1.513000
harm   95   98  739.000000    1.390000
harm   92   93  655.000000    1.090000
harm   92   94  655.000000    1.090000
harm   95   96  655.000000    1.090000
harm   95   97  655.000000    1.090000
harm   98   99  739.000000    1.390000
harm   99  102  618.000000    1.513000
harm  102  105  739.000000    1.390000
harm   99  100  655.000000    1.090000
harm   99  101  655.000000    1.090000
harm  102  103  655.000000    1.090000
harm  102  104  655.000000    1.090000
harm  105  106  739.000000    1.390000
harm  106  109  618.000000    1.513000
harm  109  112  739.000000    1.390000
harm  106  107  655.000000    1.090000
harm  106  108  655.000000    1.090000
harm  109  110  655.000000    1.090000
harm  109  111  655.000000    1.090000
harm  112  113  739.000000    1.390000
harm  113  116  618.000000    1.513000
harm  116  119  739.000000    1.390000
harm  113  114  655.000000    1.090000
harm  113  115  655.000000    1.090000
harm  116  117  655.000000    1.090000
harm  116  118  655.000000    1.090000
harm  119  120  739.000000    1.390000
harm  120  123  618.000000    1.513000
harm  123  126  739.000000    1.390000
harm  120  121  655.000000    1.090000
harm  120  122  655.000000    1.090000
harm  123  124  655.000000    1.090000
harm  123  125  655.000000    1.090000
harm  126  127  739.000000    1.390000
harm  127  130  618.000000    1.513000
harm  130  133  739.000000    1.390000
harm  127  128  655.000000    1.090000
harm  127  129  655.000000    1.090000
harm  130  131  655.000000    1.090000
harm  130  132  655.000000    1.090000
harm  133  134  739.000000    1.390000
harm  134  137  618.000000    1.513000
harm  137  140  739.000000    1.390000
harm  134  135  655.000000    1.090000
harm  134  136  655.000000    1.090000
harm  137  138  655.000000    1.090000
harm  137  139  655.000000    1.090000
harm  140  141  739.000000    1.390000
harm  141  144  618.000000    1.513000
harm  144  147  739.000000    1.390000
harm  141  142  655.000000    1.090000
harm  141  143  655.000000    1.090000
harm  144  145  655.000000    1.090000
harm  144  146  655.000000    1.090000
harm  147  148  739.000000    1.390000
harm  148  151  618.000000    1.513000
harm  151  154  739.000000    1.390000
harm  148  149  655.000000    1.090000
harm  148  150  655.000000    1.090000
harm  151  152  655.000000    1.090000
harm  151  153  655.000000    1.090000
harm  154  155  739.000000    1.390000
harm  155  158  618.000000    1.513000
harm  158  161  739.000000    1.390000
harm  155  156  655.000000    1.090000
harm  155  157  655.000000    1.090000
harm  158  159  655.000000    1.090000
harm  158  160  655.000000    1.090000
harm  161  162  739.000000    1.390000
harm  162  163  655.000000    1.090000
harm  162  164  655.000000    1.090000
harm  162  165  655.000000    1.090000
harm  166  167  655.000000    1.090000
harm  166  168  655.000000    1.090000
harm  166  169  655.000000    1.090000
harm  166  170  739.000000    1.390000
harm  170    1  739.000000    1.390000
ANGLES   312
harm    2    1    4   93.000000  109.450000    0.000000    0.000000
harm    3    1    4   93.000000  109.450000    0.000000    0.000000
harm    9    8   11   93.000000  109.450000    0.000000    0.000000
harm   10    8   11   93.000000  109.450000    0.000000    0.000000
harm   16   15   18   93.000000  109.450000    0.000000    0.000000
harm   17   15   18   93.000000  109.450000    0.000000    0.000000
harm   23   22   25   93.000000  109.450000    0.000000    0.000000
harm   24   22   25   93.000000  109.450000    0.000000    0.000000
harm   30   29   32   93.000000  109.450000    0.000000    0.000000
harm   31   29   32   93.000000  109.450000    0.000000    0.000000
harm   37   36   39   93.000000  109.450000    0.000000    0.000000
harm   38   36   39   93.000000  109.450000    0.000000    0.000000
harm   44   43   46   93.000000  109.450000    0.000000    0.000000
harm   45   43   46   93.000000  109.450000    0.000000    0.000000
harm   51   50   53   93.000000  109.450000    0.000000    0.000000
harm   52   50   53   93.000000  109.450000    0.000000    0.000000
harm   58   57   60   93.000000  109.450000    0.000000    0.000000
harm   59   57   60   93.000000  109.450000    0.000000    0.000000
harm   65   64   67   93.000000  109.450000    0.000000    0.000000
harm   66   64   67   93.000000  109.450000    0.000000    0.000000
harm   72   71   74   93.000000  109.450000    0.000000    0.000000
harm   73   71   74   93.000000  109.450000    0.000000    0.000000
harm   79   78   81   93.000000  109.450000    0.000000    0.000000
harm   80   78   81   93.000000  109.450000    0.000000    0.000000
harm   86   85   88   93.000000  109.450000    0.000000    0.000000
harm   87   85   88   93.000000  109.450000    0.000000    0.000000
harm   93   92   95   93.000000  109.450000    0.000000    0.000000
harm   94   92   95   93.000000  109.450000    0.000000    0.000000
harm  100   99  102   93.000000  109.450000    0.000000    0.000000
harm  101   99  102   93.000000  109.450000    0.000000    0.000000
harm  107  106  109   93.000000  109.450000    0.000000    0.000000
harm  108  106  109   93.000000  109.450000    0.000000    0.000000
harm  114  113  116   93.000000  109.450000    0.000000    0.000000
harm  115  113  116   93.000000  109.450000    0.000000    0.000000
harm  121  120  123   93.000000  109.450000    0.000000    0.000000
harm  122  120  123   93.000000  109.450000    0.000000    0.000000
harm  128  127  130   93.000000  109.450000    0.000000    0.000000
harm  129  127  130   93.000000  109.450000    0.000000    0.000000
harm  135  134  137   93.000000  109.450000    0.000000    0.000000
harm  136  134  137   93.000000  109.450000    0.000000    0.000000
harm  142  141  144   93.000000  109.450000    0.000000    0.000000
harm  143  141  144   93.000000  109.450000    0.000000    0.000000
harm  149  148  151   93.000000  109.450000    0.000000    0.000000
harm  150  148  151   93.000000  109.450000    0.000000    0.000000
harm  156  155  158   93.000000  109.450000    0.000000    0.000000
harm  157  155  158   93.000000  109.450000    0.000000    0.000000
harm    3    1    2   83.100000  109.450000    0.000000    0.000000
harm   10    8    9   83.100000  109.450000    0.000000    0.000000
harm   17   15   16   83.100000  109.450000    0.000000    0.000000
harm   24   22   23   83.100000  109.450000    0.000000    0.000000
harm   31   29   30   83.100000  109.450000    0.000000    0.000000
harm   38   36   37   83.100000  109.450000    0.000000    0.000000
harm   45   43   44   83.100000  109.450000    0.000000    0.000000
harm   52   50   51   83.100000  109.450000    0.000000    0.000000
harm   59   57   58   83.100000  109.450000    0.000000    0.000000
harm   66   64   65   83.100000  109.450000    0.000000    0.000000
harm   73   71   72   83.100000  109.450000    0.000000    0.000000
harm   80   78   79   83.100000  109.450000    0.000000    0.000000
harm   87   85   86   83.100000  109.450000    0.000000    0.000000
harm   94   92   93   83.100000  109.450000    0.000000    0.000000
harm  101   99  100   83.100000  109.450000    0.000000    0.000000
harm  108  106  107   83.100000  109.450000    0.000000    0.000000
harm  115  113  114   83.100000  109.450000    0.000000    0.000000
harm  122  120  121   83.100000  109.450000    0.000000    0.000000
harm  129  127  128   83.100000  109.450000    0.000000    0.000000
harm  136  134  135   83.100000  109.450000    0.000000    0.000000
harm  143  141  142   83.100000  109.450000    0.000000    0.000000
harm  150  148  149   83.100000  109.450000    0.000000    0.000000
harm  157  155  156   83.100000  109.450000    0.000000    0.000000
harm    1    4    5   93.000000  109.450000    0.000000    0.000000
harm    1    4    6   93.000000  109.450000    0.000000    0.000000
harm    8   11   12   93.000000  109.450000    0.000000    0.000000
harm    8   11   13   93.000000  109.450000    0.000000    0.000000
harm   15   18   19   93.000000  109.450000    0.000000    0.000000
harm   15   18   20   93.000000  109.450000    0.000000    0.000000
harm   22   25   26   93.000000  109.450000    0.000000    0.000000
harm   22   25   27   93.000000  109.450000    0.000000    0.000000
harm   29   32   33   93.000000  109.450000    0.000000    0.000000
harm   29   32   34   93.000000  109.450000    0.000000    0.000000
harm   36   39   40   93.000000  109.450000    0.000000    0.000000
harm   36   39   41   93.000000  109.450000    0.000000    0.000000
harm   43   46   47   93.000000  109.450000    0.000000    0.000000
harm   43   46   48   93.000000  109.450000    0.000000    0.000000
harm   50   53   54   93.000000  109.450000    0.000000    0.000000
harm   50   53   55   93.000000  109.450000    0.000000    0.000000
harm   57   60   61   93.000000  109.450000    0.000000    0.000000
harm   57   60   62   93.000000  109.450000    0.000000    0.000000
harm   64   67   68   93.000000  109.450000    0.000000    0.000000
harm   64   67   69   93.000000  109.450000    0.000000    0.000000
harm   71   74   75   93.000000  109.450000    0.000000    0.000000
harm   71   74   76   93.000000  109.450000    0.000000    0.000000
harm   78   81   82   93.000000  109.450000    0.000000    0.000000
harm   78   81   83   93.000000  109.450000    0.000000    0.000000
harm   85   88   89   93.000000  109.450000    0.000000    0.000000
harm   85   88   90   93.000000  109.450000    0.000000    0.000000
harm   92   95   96   93.000000  109.450000    0.000000    0.000000
harm   92   95   97   93.000000  109.450000    0.000000    0.000000
harm   99  102  103   93.000000  109.450000    0.000000    0.000000
harm   99  102  104   93.000000  109.450000    0.000000    0.000000
harm  106  109  110   93.000000  109.450000    0.000000    0.000000
harm  106  109  111   93.000000  109.450000    0.000000    0.000000
harm  113  116  117   93.000000  109.450000    0.000000    0.000000
harm  113  116  118   93.000000  109.450000    0.000000    0.000000
harm  120  123  124   93.000000  109.450000    0.000000    0.000000
harm  120  123  125   93.000000  109.450000    0.000000    0.000000
harm  127  130  131   93.000000  109.450000    0.000000    0.000000
harm  127  130  132   93.000000  109.450000    0.000000    0.000000
harm  134  137  138   93.000000  109.450000    0.000000    0.000000
harm  134  137  139   93.000000  109.450000    0.000000    0.000000
harm  141  144  145   93.000000  109.450000    0.000000    0.000000
harm  141  144  146   93.000000  109.450000    0.000000    0.000000
harm  148  151  152   93.000000  109.450000    0.000000    0.000000
harm  148  151  153   93.000000  109.450000    0.000000    0.000000
harm  155  158  159   93.000000  109.450000    0.000000    0.000000
harm  155  158  160   93.000000  109.450000    0.000000    0.000000
harm    5    4    6   83.100000  109.450000    0.000000    0.000000
harm   12   11   13   83.100000  109.450000    0.000000    0.000000
harm   19   18   20   83.100000  109.450000    0.000000    0.000000
harm   26   25   27   83.100000  109.450000    0.000000    0.000000
harm   33   32   34   83.100000  109.450000    0.000000    0.000000
harm   40   39   41   83.100000  109.450000    0.000000    0.000000
harm   47   46   48   83.100000  109.450000    0.000000    0.000000
harm   54   53   55   83.100000  109.450000    0.000000    0.000000
harm   61   60   62   83.100000  109.450000    0.000000    0.000000
harm   68   67   69   83.100000  109.450000    0.000000    0.000000
harm   75   74   76   83.100000  109.450000    0.000000    0.000000
harm   82   81   83   83.100000  109.450000    0.000000    0.000000
harm   89   88   90   83.100000  109.450000    0.000000    0.000000
harm   96   95   97   83.100000  109.450000    0.000000    0.000000
harm  103  102  104   83.100000  109.450000    0.000000    0.000000
harm  110  109  111   83.100000  109.450000    0.000000    0.000000
harm  117  116  118   83.100000  109.450000    0.000000    0.000000
harm  124  123  125   83.100000  109.450000    0.000000    0.000000
harm  131  130  132   83.100000  109.450000    0.000000    0.000000
harm  138  137  139   83.100000  109.450000    0.000000    0.000000
harm  145  144  146   83.100000  109.450000    0.000000    0.000000
harm  152  151  153   83.100000  109.450000    0.000000    0.000000
harm  159  158  160   83.100000  109.450000    0.000000    0.000000
harm    1    4    7  152.900000  110.000000    0.000000    0.000000
harm    8   11   14  152.900000  110.000000    0.000000    0.000000
harm   15   18   21  152.900000  110.000000    0.000000    0.000000
harm   22   25   28  152.900000  110.000000    0.000000    0.000000
harm   29   32   35  152.900000  110.000000    0.000000    0.000000
harm   36   39   42  152.900000  110.000000    0.000000    0.000000
harm   43   46   49  152.900000  110.000000    0.000000    0.000000
harm   50   53   56  152.900000  110.000000    0.000000    0.000000
harm   57   60   63  152.900000  110.000000    0.000000    0.000000
harm   64   67   70  152.900000  110.000000    0.000000    0.000000
harm   71   74   77  152.900000  110.000000    0.000000    0.000000
harm   78   81   84  152.900000  110.000000    0.000000    0.000000
harm   85   88   91  152.900000  110.000000    0.000000    0.000000
harm   92   95   98  152.900000  110.000000    0.000000    0.000000
harm   99  102  105  152.900000  110.000000    0.000000    0.000000
harm  106  109  112  152.900000  110.000000    0.000000    0.000000
harm  113  116  119  152.900000  110.000000    0.000000    0.000000
harm  120  123  126  152.900000  110.000000    0.000000    0.000000
harm  127  130  133  152.900000  110.000000    0.000000    0.000000
harm  134  137  140  152.900000  110.000000    0.000000    0.000000
harm  141  144  147  152.900000  110.000000    0.000000    0.000000
harm  148  151  154  152.900000  110.000000    0.000000    0.000000
harm  155  158  161  152.900000  110.000000    0.000000    0.000000
harm    5    4    7   98.000000  109.450000    0.000000    0.000000
harm    6    4    7   98.000000  109.450000    0.000000    0.000000
harm   12   11   14   98.000000  109.450000    0.000000    0.000000
harm   13   11   14   98.000000  109.450000    0.000000    0.000000
harm   19   18   21   98.000000  109.450000    0.000000    0.000000
harm   20   18   21   98.000000  109.450000    0.000000    0.000000
harm   26   25   28   98.000000  109.450000    0.000000    0.000000
harm   27   25   28   98.000000  109.450000    0.000000    0.000000
harm   33   32   35   98.000000  109.450000    0.000000    0.000000
harm   34   32   35   98.000000  109.450000    0.000000    0.000000
harm   40   39   42   98.000000  109.450000    0.000000    0.000000
harm   41   39   42   98.000000  109.450000    0.000000    0.000000
harm   47   46   49   98.000000  109.450000    0.000000    0.000000
harm   48   46   49   98.000000  109.450000    0.000000    0.000000
harm   54   53   56   98.000000  109.450000    0.000000    0.000000
harm   55   53   56   98.000000  109.450000    0.000000    0.000000
harm   61   60   63   98.000000  109.450000    0.000000    0.000000
harm   62   60   63   98.000000  109.450000    0.000000    0.000000
harm   68   67   70   98.000000  109.450000    0.000000    0.000000
harm   69   67   70   98.000000  109.450000    0.000000    0.000000
harm   75   74   77   98.000000  109.450000    0.000000    0.000000
harm   76   74   77   98.000000  109.450000    0.000000    0.000000
harm   82   81   84   98.000000  109.450000    0.000000    0.000000
harm   83   81   84   98.000000  109.450000    0.000000    0.000000
harm   89   88   91   98.000000  109.450000    0.000000    0.000000
harm   90   88   91   98.000000  109.450000    0.000000    0.000000
harm   96   95   98   98.000000  109.450000    0.000000    0.000000
harm   97   95   98   98.000000  109.450000    0.000000    0.000000
harm  103  102  105   98.000000  109.450000    0.000000    0.000000
harm  104  102  105   98.000000  109.450000    0.000000    0.000000
harm  110  109  112   98.000000  109.450000    0.000000    0.000000
harm  111  109  112   98.000000  109.450000    0.000000    0.000000
harm  117  116  119   98.000000  109.450000    0.000000    0.000000
harm  118  116  119   98.000000  109.450000    0.000000    0.000000
harm  124  123  126   98.000000  109.450000    0.000000    0.000000
harm  125  123  126   98.000000  109.450000    0.000000    0.000000
harm  131  130  133   98.000000  109.450000    0.000000    0.000000
harm  132  130  133   98.000000  109.450000    0.000000    0.000000
harm  138  137  140   98.000000  109.450000    0.000000    0.000000
harm  139  137  140   98.000000  109.450000    0.000000    0.000000
harm  145  144  147   98.000000  109.450000    0.000000    0.000000
harm  146  144  147   98.000000  109.450000    0.000000    0.000000
harm  152  151  154   98.000000  109.450000    0.000000    0.000000
harm  153  151  154   98.000000  109.450000    0.000000    0.000000
harm  159  158  161   98.000000  109.450000    0.000000    0.000000
harm  160  158  161   98.000000  109.450000    0.000000    0.000000
harm    4    7    8  219.100000  112.000000    0.000000    0.000000
harm   11   14   15  219.100000  112.000000    0.000000    0.000000
harm   18   21   22  219.100000  112.000000    0.000000    0.000000
harm   25   28   29  219.100000  112.000000    0.000000    0.000000
harm   32   35   36  219.100000  112.000000    0.000000    0.000000
harm   39   42   43  219.100000  112.000000    0.000000    0.000000
harm   46   49   50  219.100000  112.000000    0.000000    0.000000
harm   53   56   57  219.100000  112.000000    0.000000    0.000000
harm   60   63   64  219.100000  112.000000    0.000000    0.000000
harm   67   70   71  219.100000  112.000000    0.000000    0.000000
harm   74   77   78  219.100000  112.000000    0.000000    0.000000
harm   81   84   85  219.100000  112.000000    0.000000    0.000000
harm   88   91   92  219.100000  112.000000    0.000000    0.000000
harm   95   98   99  219.100000  112.000000    0.000000    0.000000
harm  102  105  106  219.100000  112.000000    0.000000    0.000000
harm  109  112  113  219.100000  112.000000    0.000000    0.000000
harm  116  119  120  219.100000  112.000000    0.000000    0.000000
harm  123  126  127  219.100000  112.000000    0.000000    0.000000
harm  130  133  134  219.100000  112.000000    0.000000    0.000000
harm  137  140  141  219.100000  112.000000    0.000000    0.000000
harm  144  147  148  219.100000  112.000000    0.000000    0.000000
harm  151  154  155  219.100000  112.000000    0.000000    0.000000
harm  158  161  162  219.100000  112.000000    0.000000    0.000000
harm    7    8    9   98.000000  109.450000    0.000000    0.000000
harm    7    8   10   98.000000  109.450000    0.000000    0.000000
harm   14   15   16   98.000000  109.450000    0.000000    0.000000
harm   14   15   17   98.000000  109.450000    0.000000    0.000000
harm   21   22   23   98.000000  109.450000    0.000000    0.000000
harm   21   22   24   98.000000  109.450000    0.000000    0.000000
harm   28   29   30   98.000000  109.450000    0.000000    0.000000
harm   28   29   31   98.000000  109.450000    0.000000    0.000000
harm   35   36   37   98.000000  109.450000    0.000000    0.000000
harm   35   36   38   98.000000  109.450000    0.000000    0.000000
harm   42   43   44   98.000000  109.450000    0.000000    0.000000
harm   42   43   45   98.000000  109.450000    0.000000    0.000000
harm   49   50   51   98.000000  109.450000    0.000000    0.000000
harm   49   50   52   98.000000  109.450000    0.000000    0.000000
harm   56   57   58   98.000000  109.450000    0.000000    0.000000
harm   56   57   59   98.000000  109.450000    0.000000    0.000000
harm   63   64   65   98.000000  109.450000    0.000000    0.000000
harm   63   64   66   98.000000  109.450000    0.000000    0.000000
harm   70   71   72   98.000000  109.450000    0.000000    0.000000
harm   70   71   73   98.000000  109.450000    0.000000    0.000000
harm   77   78   79   98.000000  109.450000    0.000000    0.000000
harm   77   78   80   98.000000  109.450000    0.000000    0.000000
harm   84   85   86   98.000000  109.450000    0.000000    0.000000
harm   84   85   87   98.000000  109.450000    0.000000    0.000000
harm   91   92   93   98.000000  109.450000    0.000000    0.000000
harm   91   92   94   98.000000  109.450000    0.000000    0.000000
harm   98   99  100   98.000000  109.450000    0.000000    0.000000
harm   98   99  101   98.000000  109.450000    0.000000    0.000000
harm  105  106  107   98.000000  109.450000    0.000000    0.000000
harm  105  106  108   98.000000  109.450000    0.000000    0.000000
harm  112  113  114   98.000000  109.450000    0.000000    0.000000
harm  112  113  115   98.000000  109.450000    0.000000    0.000000
harm  119  120  121   98.000000  109.450000    0.000000    0.000000
harm  119  120  122   98.000000  109.450000    0.000000    0.000000
harm  126  127  128   98.000000  109.450000    0.000000    0.000000
harm  126  127  129   98.000000  109.450000    0.000000    0.000000
harm  133  134  135   98.000000  109.450000    0.000000    0.000000
harm  133  134  136   98.000000  109.450000    0.000000    0.000000
harm  140  141  142   98.000000  109.450000    0.000000    0.000000
harm  140  141  143   98.000000  109.450000    0.000000    0.000000
harm  147  148  149   98.000000  109.450000    0.000000    0.000000
harm  147  148  150   98.000000  109.450000    0.000000    0.000000
harm  154  155  156   98.000000  109.450000    0.000000    0.000000
harm  154  155  157   98.000000  109.450000    0.000000    0.000000
harm    7    8   11  152.900000  110.000000    0.000000    0.000000
harm   14   15   18  152.900000  110.000000    0.000000    0.000000
harm   21   22   25  152.900000  110.000000    0.000000    0.000000
harm   28   29   32  152.900000  110.000000    0.000000    0.000000
harm   35   36   39  152.900000  110.000000    0.000000    0.000000
harm   42   43   46  152.900000  110.000000    0.000000    0.000000
harm   49   50   53  152.900000  110.000000    0.000000    0.000000
harm   56   57   60  152.900000  110.000000    0.000000    0.000000
harm   63   64   67  152.900000  110.000000    0.000000    0.000000
harm   70   71   74  152.900000  110.000000    0.000000    0.000000
harm   77   78   81  152.900000  110.000000    0.000000    0.000000
harm   84   85   88  152.900000  110.000000    0.000000    0.000000
harm   91   92   95  152.900000  110.000000    0.000000    0.000000
harm   98   99  102  152.900000  110.000000    0.000000    0.000000
harm  105  106  109  152.900000  110.000000    0.000000    0.000000
harm  112  113  116  152.900000  110.000000    0.000000    0.000000
harm  119  120  123  152.900000  110.000000    0.000000    0.000000
harm  126  127  130  152.900000  110.000000    0.000000    0.000000
harm  133  134  137  152.900000  110.000000    0.000000    0.000000
harm  140  141  144  152.900000  110.000000    0.000000    0.000000
harm  147  148  151  152.900000  110.000000    0.000000    0.000000
harm  154  155  158  152.900000  110.000000    0.000000    0.000000
harm  161  162  163   98.000000  109.450000    0.000000    0.000000
harm  161  162  164   98.000000  109.450000    0.000000    0.000000
harm  161  162  165   98.000000  109.450000    0.000000    0.000000
harm  163  162  164   83.100000  109.450000    0.000000    0.000000
harm  163  162  165   83.100000  109.450000    0.000000    0.000000
harm  164  162  165   83.100000  109.450000    0.000000    0.000000
harm  167  166  168   83.100000  109.450000    0.000000    0.000000
harm  167  166  169   83.100000  109.450000    0.000000    0.000000
harm  168  166  169   83.100000  109.450000    0.000000    0.000000
harm  167  166  170   98.000000  109.450000    0.000000    0.000000
harm  168  166  170   98.000000  109.450000    0.000000    0.000000
harm  169  166  170   98.000000  109.450000    0.000000    0.000000
harm  166  170    1  219.100000  112.000000    0.000000    0.000000
harm  170    1    2   98.000000  109.450000    0.000000    0.000000
harm  170    1    3   98.000000  109.450000    0.000000    0.000000
harm  170    1    4  152.900000  110.000000    0.000000    0.000000
DIHEDRALS   167
sylv    1    4    7    8    0.000000    0.000000
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sylv    8   11   14   15    0.000000    0.000000
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sylv   15   18   21   22    0.000000    0.000000
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sylv   22   25   28   29    0.000000    0.000000
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sylv   29   32   35   36    0.000000    0.000000
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sylv   36   39   42   43    0.000000    0.000000
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sylv   43   46   49   50    0.000000    0.000000
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sylv   50   53   56   57    0.000000    0.000000
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sylv   57   60   63   64    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   64   67   70   71    0.000000    0.000000
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sylv   71   74   77   78    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   78   81   84   85    0.000000    0.000000
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sylv   85   88   91   92    0.000000    0.000000
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sylv   92   95   98   99    0.000000    0.000000
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sylv   99  102  105  106    0.000000    0.000000
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sylv  106  109  112  113    0.000000    0.000000
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sylv  113  116  119  120    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  120  123  126  127    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  127  130  133  134    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  134  137  140  141    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  141  144  147  148    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  148  151  154  155    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  155  158  161  162    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv    4    7    8   11    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   11   14   15   18    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   18   21   22   25    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   25   28   29   32    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   32   35   36   39    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   39   42   43   46    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   46   49   50   53    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   53   56   57   60    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   60   63   64   67    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   67   70   71   74    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   74   77   78   81    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   81   84   85   88    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   88   91   92   95    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv   95   98   99  102    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  102  105  106  109    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  109  112  113  116    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  116  119  120  123    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  123  126  127  130    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  130  133  134  137    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  137  140  141  144    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  144  147  148  151    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  151  154  155  158    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv    7    8   11   14    0.000000    0.000000
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sylv   14   15   18   21    0.000000    0.000000
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sylv   21   22   25   28    0.000000    0.000000
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sylv   28   29   32   35    0.000000    0.000000
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sylv   35   36   39   42    0.000000    0.000000
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sylv   42   43   46   49    0.000000    0.000000
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sylv   49   50   53   56    0.000000    0.000000
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sylv   56   57   60   63    0.000000    0.000000
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sylv   63   64   67   70    0.000000    0.000000
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sylv   70   71   74   77    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv   77   78   81   84    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv   84   85   88   91    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv   91   92   95   98    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv   98   99  102  105    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv  105  106  109  112    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv  112  113  116  119    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv  119  120  123  126    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv  126  127  130  133    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv  133  134  137  140    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv  140  141  144  147    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv  147  148  151  154    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
sylv  154  155  158  161    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
cos3  158  161  162  163    0.000000    0.000000    0.730000    0.000000    0.000000
cos3  158  161  162  164    0.000000    0.000000    0.730000    0.000000    0.000000
cos3  158  161  162  165    0.000000    0.000000    0.730000    0.000000    0.000000
cos3  167  166  170    1    0.000000    0.000000    0.730000    0.000000    0.000000
cos3  168  166  170    1    0.000000    0.000000    0.730000    0.000000    0.000000
cos3  169  166  170    1    0.000000    0.000000    0.730000    0.000000    0.000000
sylv  166  170    1    4    0.000000    0.000000
    1.238295    1.340394    1.497879   -3.684750   -0.161957   -1.090618    0.852339
sylv  170    1    4    7    0.000000    0.000000
    0.528204    3.629221    4.261889   -7.753174   -3.312786   -0.284378    2.943021
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
FINISH
PF6- anion 
NUMMOLS   128
ATOMS     7
P           30.97376     1.40000    1
F           18.99840    -0.40000    6
BONDS     6
harm    1    2  400.000000    1.635000
harm    1    3  400.000000    1.635000
harm    1    4  400.000000    1.635000
harm    1    5  400.000000    1.635000
harm    1    6  400.000000    1.635000
harm    1    7  400.000000    1.635000
ANGLES    12
harm    2    1    3  200.000000   90.000000    0.000000    0.000000
harm    2    1    4  200.000000   90.000000    0.000000    0.000000
harm    2    1    5  200.000000   90.000000    0.000000    0.000000
harm    2    1    6  200.000000   90.000000    0.000000    0.000000
harm    7    1    3  200.000000   90.000000    0.000000    0.000000
harm    7    1    4  200.000000   90.000000    0.000000    0.000000
harm    7    1    5  200.000000   90.000000    0.000000    0.000000
harm    7    1    6  200.000000   90.000000    0.000000    0.000000
harm    3    1    4  200.000000   90.000000    0.000000    0.000000
harm    3    1    5  200.000000   90.000000    0.000000    0.000000
harm    6    1    4  200.000000   90.000000    0.000000    0.000000
harm    6    1    5  200.000000   90.000000    0.000000    0.000000
FINISH
Li+
NUMMOLS   128
ATOMS     1
Li           6.94100     1.00000    1
FINISH
VDW 28
C       O       buck 42931.600000    0.275500  352.800000    0.000000    0.000000
C       C       buck 31615.100000    0.302510  647.800000    0.000000    0.000000
C       H       buck 15046.700000    0.271510  181.500000    0.000000    0.000000
O       H       buck 20432.600000    0.244500   98.800000    0.000000    0.000000
O       O       buck 58298.900000    0.248490  192.100000    0.000000    0.000000
H       H       buck  7161.200000    0.240500   50.800000    0.000000    0.000000
MH      MH      buck  7161.200000    0.240500   50.800000    0.000000    0.000000
C       MH      buck 15046.700000    0.271510  181.500000    0.000000    0.000000
O       MH      buck 20432.600000    0.244500   98.800000    0.000000    0.000000
Li      Li      dibu 44195.000000    0.137420    0.000000    6.600000    0.000000
Li      O       dibu 191106.00000    0.175100    0.000000   54.600000    0.000000
Li      C       dibu  8140.000000    0.379940    0.000000  336.000000    0.000000
Li      H       dibu 13139.000000    0.228520    0.000000   55.000000    0.000000
Li      MH      dibu 13139.000000    0.228520    0.000000   55.000000    0.000000
P       P       dibu 5000000.0000    0.200000 2350.000000  426.000000    0.000000
P       O       buck 101480.00000    0.236410  967.000000    0.000000    0.000000
P       C       buck 45094.000000    0.266810 1227.000000    0.000000    0.000000
P       H       buck 18965.000000    0.242540  253.000000    0.000000    0.000000
P       MH      buck 18965.000000    0.242540  253.000000    0.000000    0.000000
P       Li      dibu  2964.000000    0.487810    0.000000  192.000000    0.000000
F       F       dibu 135782.00000    0.219970   80.000000   22.000000    0.000000
F       O       buck 101480.00000    0.236410  206.000000    0.000000    0.000000
F       C       buck 45094.000000    0.266810  101.000000    0.000000    0.000000
F       H       buck 12300.000000    0.241370   45.000000    0.000000    0.000000
F       MH      buck 12300.000000    0.241370   45.000000    0.000000    0.000000
F       Li      di12  6498.000000    0.000000   71.000000    0.000000    0.000000
F       P       dibu 2014881.0000    0.232400  500.000000  139.000000    0.000000
H       MH      buck  7161.200000    0.240500   50.800000    0.000000    0.000000
CLOSE
