The text file is also avilable here


 atom #   1 mmtype 59 charge: -0.183
 atom #   2 mmtype 31 charge:  0.796
 atom #   3 mmtype  2 charge: -0.101
 atom #   4 mmtype 12 charge: -0.183
 atom #   5 mmtype 12 charge: -0.183
 atom #   6 mmtype 59 charge: -0.183
 atom #   7 mmtype  1 charge:  0.000
 atom #   8 mmtype  1 charge:  0.000
 atom #   9 mmtype  1 charge:  0.000
 atom #  10 mmtype  1 charge:  0.000
 atom #  11 mmtype  5 charge:  0.038
 atom #  12 mmtype  5 charge:  0.000
 atom #  13 mmtype  5 charge:  0.000
 atom #  14 mmtype  5 charge:  0.000
 atom #  15 mmtype  5 charge:  0.000
 atom #  16 mmtype  5 charge:  0.000
 atom #  17 mmtype  5 charge:  0.000
 atom #  18 mmtype  5 charge:  0.000
 atom #  19 mmtype  5 charge:  0.000
 atom #  20 mmtype  5 charge:  0.000


 MMX Energy   -5.87
 STR   0.41 BND   3.89
 S-B  -0.13  TOR  -7.91
 VDW  -0.40  DIP/CHRG  -1.73
 Dipole Moment    1.15
 Heat of Formation   -179.436 kcal/mole;
 Strain Energy      3.585


 start CAT - 0   Np                                              
0     * * * * * Energy is minimized within 0.0030 kcal * * * * *

         * * * * * MM2 energy is   -5.8661 kcal/mol * * * * *

               Accumulated movement is 0.0001 ang/atom


       ------------------------------------------------------------
       Heat of Formation, Strain Energies and Entropies at 300 k
        (units are kcal or eu.)
       Bond Enthalpy (be) and Entropy:
         #   Bond or Structure          Each    Total     Tot S contrib.
 * * * * * error - bond  2-  1 does not have programmed enthalpy increments. 
 * * * * * error - bond  3-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  4-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  5-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  6-  2 does not have programmed enthalpy increments. 
         3   C-C SP3-SP3                -0.004   -0.012         -49.200
         9   C-H ALIPHATIC              -3.205  -28.845         116.100
         1   C-C SP2-SP3                 0.170    0.170         -14.300
         1   C-H OLEFINIC               -3.205   -3.205          13.800
         1   NEO (ALKANE)               -0.707   -0.707
         3   C(SP3)-METHYL              -1.510   -4.530
                                    ----------------   ---------------
                                         be =   -37.129   s =    66.400
 3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
 for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
 for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
 there are no symmetry corrections to the entropy.


 Heat of Formation calculation:
       Partition Function Contribution (PFC)
          Conformational Population Increment (POP)  0.000
          Torsional Contribution (TOR)               0.000
          Translation/Rotation Term (T/R)            2.400
                                             -------------
                                              PFC =  2.400

       Heat of Formation (hf0) = energy + be + pfc         -40.595
       Strain Energy (energy+environment corrs.)=           -8.086


 CAUTION, delta hf is not correct because of missing parameters.

  Use total energy or strain energy to compare the stabilities of conformers
  and diastereomers.  Caution, energy parameters for metal systems are
  generalized and may not represent a particular metal or oxidation state.
  Use heats of formation to compare stabilities of structural isomers like
  acetaldehyde and enol or allyl chloride and cyclopropyl chloride.  Many
  bond contributions to the heat of formation are unknown-these contribute
  0.0 to the value given.


 MMX Energy   -5.87
 STR   0.41 BND   3.89
 S-B  -0.13  TOR  -7.91
 VDW  -0.40  DIP/CHRG  -1.73
 Dipole Moment    1.15
 Incomplete heat of formation    -40.595 kcal/mole
 end CAT - 0   Np                                              
 generalized constants for angle   1   2   4  17   (type  59 31 35 20) are used
  0.000  0.000  0.000
 atom #   1 mmtype 59 charge: -0.183
 atom #   2 mmtype 31 charge:  0.756
 atom #   3 mmtype  2 charge: -0.101
 atom #   4 mmtype 35 charge: -0.050
 atom #   5 mmtype 12 charge: -0.183
 atom #   6 mmtype 59 charge: -0.183
 atom #   7 mmtype  1 charge:  0.000
 atom #   8 mmtype  1 charge:  0.000
 atom #   9 mmtype  1 charge:  0.000
 atom #  10 mmtype  1 charge:  0.000
 atom #  11 mmtype  1 charge:  0.107
 atom #  12 mmtype  1 charge:  0.000
 atom #  13 mmtype  1 charge:  0.000
 atom #  14 mmtype  1 charge:  0.000
 atom #  15 mmtype  1 charge:  0.000
 atom #  16 mmtype  5 charge:  0.038
 atom #  17 mmtype 20 charge: -0.100
 atom #  18 mmtype 20 charge: -0.100
 atom #  19 mmtype  5 charge:  0.000
 atom #  20 mmtype  5 charge:  0.000
 atom #  21 mmtype  5 charge:  0.000
 atom #  22 mmtype  5 charge:  0.000
 atom #  23 mmtype  5 charge:  0.000
 atom #  24 mmtype  5 charge:  0.000
 atom #  25 mmtype  5 charge:  0.000
 atom #  26 mmtype  5 charge:  0.000
 atom #  27 mmtype  5 charge:  0.000
 atom #  28 mmtype  5 charge:  0.000
 atom #  29 mmtype  5 charge:  0.000
 atom #  30 mmtype  5 charge:  0.000
 atom #  31 mmtype  5 charge:  0.000
 atom #  32 mmtype  5 charge:  0.000
 atom #  33 mmtype  5 charge:  0.000
 atom #  34 mmtype  5 charge:  0.000
 atom #  35 mmtype  5 charge:  0.000
 atom #  36 mmtype  5 charge:  0.000
 atom #  37 mmtype  5 charge:  0.000
 atom #  38 mmtype  5 charge:  0.000


 MMX Energy   -1.02
 STR   1.05 BND   4.75
 S-B  -0.15  TOR  -9.73
 VDW  -0.25  DIP/CHRG   3.31
 Dipole Moment    1.24
 Heat of Formation    -40.595 kcal/mole;
 Strain Energy     -8.086


 start CAT - 1E  Np                                              
0     * * * * * Energy is minimized within 0.0057 kcal * * * * *

         * * * * * MM2 energy is   -1.0196 kcal/mol * * * * *

               Accumulated movement is 0.0007 ang/atom


       ------------------------------------------------------------
       Heat of Formation, Strain Energies and Entropies at 300 k
        (units are kcal or eu.)
       Bond Enthalpy (be) and Entropy:
         #   Bond or Structure          Each    Total     Tot S contrib.
 * * * * * error - bond  2-  1 does not have programmed enthalpy increments. 
 * * * * * error - bond  3-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  4-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  5-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  6-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond 11-  4 does not have programmed enthalpy increments. 
         7   C-C SP3-SP3                -0.004   -0.028        -114.800
        20   C-H ALIPHATIC              -3.205  -64.100         258.000
         1   C-C SP2-SP3                 0.170    0.170         -14.300
         1   C-H OLEFINIC               -3.205   -3.205          13.800
         2   NEO (ALKANE)               -0.707   -1.414
         6   C(SP3)-METHYL              -1.510   -9.060
                                    ----------------   ---------------
                                         be =   -77.637   s =   142.700
 3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
 for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
 for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
 there are no symmetry corrections to the entropy.


 Heat of Formation calculation:
       Partition Function Contribution (PFC)
          Conformational Population Increment (POP)  0.000
          Torsional Contribution (TOR)               0.000
          Translation/Rotation Term (T/R)            2.400
                                             -------------
                                              PFC =  2.400

       Heat of Formation (hf0) = energy + be + pfc         -76.257
       Strain Energy (energy+environment corrs.)=           -6.120


 CAUTION, delta hf is not correct because of missing parameters.

  Use total energy or strain energy to compare the stabilities of conformers
  and diastereomers.  Caution, energy parameters for metal systems are
  generalized and may not represent a particular metal or oxidation state.
  Use heats of formation to compare stabilities of structural isomers like
  acetaldehyde and enol or allyl chloride and cyclopropyl chloride.  Many
  bond contributions to the heat of formation are unknown-these contribute
  0.0 to the value given.


 MMX Energy   -1.02
 STR   1.05 BND   4.75
 S-B  -0.15  TOR  -9.73
 VDW  -0.25  DIP/CHRG   3.31
 Dipole Moment    1.24
 Incomplete heat of formation    -76.257 kcal/mole
 end CAT - 1E  Np                                              
 generalized constants for angle   1   2   6  17   (type  59 31 58 20) are used
  0.000  0.000  0.000
 atom #   1 mmtype 59 charge: -0.183
 atom #   2 mmtype 31 charge:  0.756
 atom #   3 mmtype  2 charge: -0.101
 atom #   4 mmtype 12 charge: -0.183
 atom #   5 mmtype 12 charge: -0.183
 atom #   6 mmtype 58 charge: -0.050
 atom #   7 mmtype  1 charge:  0.000
 atom #   8 mmtype  1 charge:  0.000
 atom #   9 mmtype  1 charge:  0.000
 atom #  10 mmtype  1 charge:  0.000
 atom #  11 mmtype  1 charge:  0.107
 atom #  12 mmtype  1 charge:  0.000
 atom #  13 mmtype  1 charge:  0.000
 atom #  14 mmtype  1 charge:  0.000
 atom #  15 mmtype  1 charge:  0.000
 atom #  16 mmtype  5 charge:  0.038
 atom #  17 mmtype 20 charge: -0.100
 atom #  18 mmtype 20 charge: -0.100
 atom #  19 mmtype  5 charge:  0.000
 atom #  20 mmtype  5 charge:  0.000
 atom #  21 mmtype  5 charge:  0.000
 atom #  22 mmtype  5 charge:  0.000
 atom #  23 mmtype  5 charge:  0.000
 atom #  24 mmtype  5 charge:  0.000
 atom #  25 mmtype  5 charge:  0.000
 atom #  26 mmtype  5 charge:  0.000
 atom #  27 mmtype  5 charge:  0.000
 atom #  28 mmtype  5 charge:  0.000
 atom #  29 mmtype  5 charge:  0.000
 atom #  30 mmtype  5 charge:  0.000
 atom #  31 mmtype  5 charge:  0.000
 atom #  32 mmtype  5 charge:  0.000
 atom #  33 mmtype  5 charge:  0.000
 atom #  34 mmtype  5 charge:  0.000
 atom #  35 mmtype  5 charge:  0.000
 atom #  36 mmtype  5 charge:  0.000
 atom #  37 mmtype  5 charge:  0.000
 atom #  38 mmtype  5 charge:  0.000


 MMX Energy    3.08
 STR   1.10 BND   5.35
 S-B  -0.30  TOR  -5.40
 VDW  -0.98  DIP/CHRG   3.31
 Dipole Moment    1.32
 Heat of Formation    -76.257 kcal/mole;
 Strain Energy     -6.120


 start CAT - 1A  Np                                              
0     * * * * * Energy is minimized within 0.0057 kcal * * * * *

         * * * * * MM2 energy is    3.0743 kcal/mol * * * * *

               Accumulated movement is 0.0012 ang/atom


       ------------------------------------------------------------
       Heat of Formation, Strain Energies and Entropies at 300 k
        (units are kcal or eu.)
       Bond Enthalpy (be) and Entropy:
         #   Bond or Structure          Each    Total     Tot S contrib.
 * * * * * error - bond  2-  1 does not have programmed enthalpy increments. 
 * * * * * error - bond  3-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  4-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  5-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  6-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond 11-  6 does not have programmed enthalpy increments. 
         7   C-C SP3-SP3                -0.004   -0.028        -114.800
        20   C-H ALIPHATIC              -3.205  -64.100         258.000
         1   C-C SP2-SP3                 0.170    0.170         -14.300
         1   C-H OLEFINIC               -3.205   -3.205          13.800
         2   NEO (ALKANE)               -0.707   -1.414
         6   C(SP3)-METHYL              -1.510   -9.060
                                    ----------------   ---------------
                                         be =   -77.637   s =   142.700
 3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
 for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
 for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
 there are no symmetry corrections to the entropy.


 Heat of Formation calculation:
       Partition Function Contribution (PFC)
          Conformational Population Increment (POP)  0.000
          Torsional Contribution (TOR)               0.000
          Translation/Rotation Term (T/R)            2.400
                                             -------------
                                              PFC =  2.400

       Heat of Formation (hf0) = energy + be + pfc         -72.163
       Strain Energy (energy+environment corrs.)=           -2.026


 CAUTION, delta hf is not correct because of missing parameters.

  Use total energy or strain energy to compare the stabilities of conformers
  and diastereomers.  Caution, energy parameters for metal systems are
  generalized and may not represent a particular metal or oxidation state.
  Use heats of formation to compare stabilities of structural isomers like
  acetaldehyde and enol or allyl chloride and cyclopropyl chloride.  Many
  bond contributions to the heat of formation are unknown-these contribute
  0.0 to the value given.


 MMX Energy    3.07
 STR   1.10 BND   5.35
 S-B  -0.30  TOR  -5.40
 VDW  -0.97  DIP/CHRG   3.30
 Dipole Moment    1.32
 Incomplete heat of formation    -72.163 kcal/mole
 end CAT - 1A  Np                                              
 generalized constants for angle   1   2   4  22   (type  59 31 35 20) are used
  0.000  0.000  0.000
 atom #   1 mmtype 59 charge: -0.183
 atom #   2 mmtype 31 charge:  0.715
 atom #   3 mmtype  2 charge: -0.101
 atom #   4 mmtype 35 charge: -0.050
 atom #   5 mmtype 35 charge: -0.050
 atom #   6 mmtype 59 charge: -0.183
 atom #   7 mmtype  1 charge:  0.000
 atom #   8 mmtype  1 charge:  0.000
 atom #   9 mmtype  1 charge:  0.000
 atom #  10 mmtype  1 charge:  0.000
 atom #  11 mmtype  1 charge:  0.107
 atom #  12 mmtype  1 charge:  0.000
 atom #  13 mmtype  1 charge:  0.000
 atom #  14 mmtype  1 charge:  0.000
 atom #  15 mmtype  1 charge:  0.000
 atom #  16 mmtype  1 charge:  0.107
 atom #  17 mmtype  1 charge:  0.000
 atom #  18 mmtype  1 charge:  0.000
 atom #  19 mmtype  1 charge:  0.000
 atom #  20 mmtype  1 charge:  0.000
 atom #  21 mmtype  5 charge:  0.038
 atom #  22 mmtype 20 charge: -0.100
 atom #  23 mmtype 20 charge: -0.100
 atom #  24 mmtype 20 charge: -0.100
 atom #  25 mmtype 20 charge: -0.100
 atom #  26 mmtype  5 charge:  0.000
 atom #  27 mmtype  5 charge:  0.000
 atom #  28 mmtype  5 charge:  0.000
 atom #  29 mmtype  5 charge:  0.000
 atom #  30 mmtype  5 charge:  0.000
 atom #  31 mmtype  5 charge:  0.000
 atom #  32 mmtype  5 charge:  0.000
 atom #  33 mmtype  5 charge:  0.000
 atom #  34 mmtype  5 charge:  0.000
 atom #  35 mmtype  5 charge:  0.000
 atom #  36 mmtype  5 charge:  0.000
 atom #  37 mmtype  5 charge:  0.000
 atom #  38 mmtype  5 charge:  0.000
 atom #  39 mmtype  5 charge:  0.000
 atom #  40 mmtype  5 charge:  0.000
 atom #  41 mmtype  5 charge:  0.000
 atom #  42 mmtype  5 charge:  0.000
 atom #  43 mmtype  5 charge:  0.000
 atom #  44 mmtype  5 charge:  0.000
 atom #  45 mmtype  5 charge:  0.000
 atom #  46 mmtype  5 charge:  0.000
 atom #  47 mmtype  5 charge:  0.000
 atom #  48 mmtype  5 charge:  0.000
 atom #  49 mmtype  5 charge:  0.000
 atom #  50 mmtype  5 charge:  0.000
 atom #  51 mmtype  5 charge:  0.000
 atom #  52 mmtype  5 charge:  0.000
 atom #  53 mmtype  5 charge:  0.000
 atom #  54 mmtype  5 charge:  0.000
 atom #  55 mmtype  5 charge:  0.000
 atom #  56 mmtype  5 charge:  0.000


 MMX Energy    5.82
 STR   1.83 BND   6.69
 S-B  -0.24  TOR -11.39
 VDW   1.03  DIP/CHRG   7.89
 Dipole Moment    1.40
 Heat of Formation    -72.163 kcal/mole;
 Strain Energy     -2.026


 start CAT - 2EE Np                                              
0     * * * * * Energy is minimized within 0.0084 kcal * * * * *

         * * * * * MM2 energy is    5.8176 kcal/mol * * * * *

               Accumulated movement is 0.0008 ang/atom


       ------------------------------------------------------------
       Heat of Formation, Strain Energies and Entropies at 300 k
        (units are kcal or eu.)
       Bond Enthalpy (be) and Entropy:
         #   Bond or Structure          Each    Total     Tot S contrib.
 * * * * * error - bond  2-  1 does not have programmed enthalpy increments. 
 * * * * * error - bond  3-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  4-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  5-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  6-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond 11-  4 does not have programmed enthalpy increments. 
 * * * * * error - bond 16-  5 does not have programmed enthalpy increments. 
        11   C-C SP3-SP3                -0.004   -0.044        -180.400
        31   C-H ALIPHATIC              -3.205  -99.355         399.900
         1   C-C SP2-SP3                 0.170    0.170         -14.300
         1   C-H OLEFINIC               -3.205   -3.205          13.800
         3   NEO (ALKANE)               -0.707   -2.121
         9   C(SP3)-METHYL              -1.510  -13.590
                                    ----------------   ---------------
                                         be =  -118.145   s =   219.000
 3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
 for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
 for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
 there are no symmetry corrections to the entropy.


 Heat of Formation calculation:
       Partition Function Contribution (PFC)
          Conformational Population Increment (POP)  0.000
          Torsional Contribution (TOR)               0.000
          Translation/Rotation Term (T/R)            2.400
                                             -------------
                                              PFC =  2.400

       Heat of Formation (hf0) = energy + be + pfc        -109.927
       Strain Energy (energy+environment corrs.)=           -2.162


 CAUTION, delta hf is not correct because of missing parameters.

  Use total energy or strain energy to compare the stabilities of conformers
  and diastereomers.  Caution, energy parameters for metal systems are
  generalized and may not represent a particular metal or oxidation state.
  Use heats of formation to compare stabilities of structural isomers like
  acetaldehyde and enol or allyl chloride and cyclopropyl chloride.  Many
  bond contributions to the heat of formation are unknown-these contribute
  0.0 to the value given.


 MMX Energy    5.82
 STR   1.83 BND   6.69
 S-B  -0.24  TOR -11.38
 VDW   1.03  DIP/CHRG   7.89
 Dipole Moment    1.40
 Incomplete heat of formation   -109.927 kcal/mole
 end CAT - 2EE Np                                              
 generalized constants for angle   1   2   5  22   (type  59 31 35 20) are used
  0.000  0.000  0.000
 generalized constants for angle   1   2   6  24   (type  59 31 58 20) are used
  0.000  0.000  0.000
 atom #   1 mmtype 59 charge: -0.183
 atom #   2 mmtype 31 charge:  0.715
 atom #   3 mmtype  2 charge: -0.101
 atom #   4 mmtype 12 charge: -0.183
 atom #   5 mmtype 35 charge: -0.050
 atom #   6 mmtype 58 charge: -0.050
 atom #   7 mmtype  1 charge:  0.000
 atom #   8 mmtype  1 charge:  0.000
 atom #   9 mmtype  1 charge:  0.000
 atom #  10 mmtype  1 charge:  0.000
 atom #  11 mmtype  1 charge:  0.107
 atom #  12 mmtype  1 charge:  0.000
 atom #  13 mmtype  1 charge:  0.000
 atom #  14 mmtype  1 charge:  0.000
 atom #  15 mmtype  1 charge:  0.000
 atom #  16 mmtype  1 charge:  0.107
 atom #  17 mmtype  1 charge:  0.000
 atom #  18 mmtype  1 charge:  0.000
 atom #  19 mmtype  1 charge:  0.000
 atom #  20 mmtype  1 charge:  0.000
 atom #  21 mmtype  5 charge:  0.038
 atom #  22 mmtype 20 charge: -0.100
 atom #  23 mmtype 20 charge: -0.100
 atom #  24 mmtype 20 charge: -0.100
 atom #  25 mmtype 20 charge: -0.100
 atom #  26 mmtype  5 charge:  0.000
 atom #  27 mmtype  5 charge:  0.000
 atom #  28 mmtype  5 charge:  0.000
 atom #  29 mmtype  5 charge:  0.000
 atom #  30 mmtype  5 charge:  0.000
 atom #  31 mmtype  5 charge:  0.000
 atom #  32 mmtype  5 charge:  0.000
 atom #  33 mmtype  5 charge:  0.000
 atom #  34 mmtype  5 charge:  0.000
 atom #  35 mmtype  5 charge:  0.000
 atom #  36 mmtype  5 charge:  0.000
 atom #  37 mmtype  5 charge:  0.000
 atom #  38 mmtype  5 charge:  0.000
 atom #  39 mmtype  5 charge:  0.000
 atom #  40 mmtype  5 charge:  0.000
 atom #  41 mmtype  5 charge:  0.000
 atom #  42 mmtype  5 charge:  0.000
 atom #  43 mmtype  5 charge:  0.000
 atom #  44 mmtype  5 charge:  0.000
 atom #  45 mmtype  5 charge:  0.000
 atom #  46 mmtype  5 charge:  0.000
 atom #  47 mmtype  5 charge:  0.000
 atom #  48 mmtype  5 charge:  0.000
 atom #  49 mmtype  5 charge:  0.000
 atom #  50 mmtype  5 charge:  0.000
 atom #  51 mmtype  5 charge:  0.000
 atom #  52 mmtype  5 charge:  0.000
 atom #  53 mmtype  5 charge:  0.000
 atom #  54 mmtype  5 charge:  0.000
 atom #  55 mmtype  5 charge:  0.000
 atom #  56 mmtype  5 charge:  0.000


 MMX Energy    7.46
 STR   1.68 BND   6.86
 S-B  -0.25  TOR  -6.91
 VDW  -1.36  DIP/CHRG   7.44
 Dipole Moment    1.98
 Heat of Formation   -109.927 kcal/mole;
 Strain Energy     -2.162


 start CAT - 2AE Np                                              
0     * * * * * Energy is minimized within 0.0084 kcal * * * * *

         * * * * * MM2 energy is    7.4531 kcal/mol * * * * *

               Accumulated movement is 0.0009 ang/atom


       ------------------------------------------------------------
       Heat of Formation, Strain Energies and Entropies at 300 k
        (units are kcal or eu.)
       Bond Enthalpy (be) and Entropy:
         #   Bond or Structure          Each    Total     Tot S contrib.
 * * * * * error - bond  2-  1 does not have programmed enthalpy increments. 
 * * * * * error - bond  3-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  4-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  5-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  6-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond 11-  5 does not have programmed enthalpy increments. 
 * * * * * error - bond 16-  6 does not have programmed enthalpy increments. 
        11   C-C SP3-SP3                -0.004   -0.044        -180.400
        31   C-H ALIPHATIC              -3.205  -99.355         399.900
         1   C-C SP2-SP3                 0.170    0.170         -14.300
         1   C-H OLEFINIC               -3.205   -3.205          13.800
         3   NEO (ALKANE)               -0.707   -2.121
         9   C(SP3)-METHYL              -1.510  -13.590
                                    ----------------   ---------------
                                         be =  -118.145   s =   219.000
 3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
 for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
 for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
 there are no symmetry corrections to the entropy.


 Heat of Formation calculation:
       Partition Function Contribution (PFC)
          Conformational Population Increment (POP)  0.000
          Torsional Contribution (TOR)               0.000
          Translation/Rotation Term (T/R)            2.400
                                             -------------
                                              PFC =  2.400

       Heat of Formation (hf0) = energy + be + pfc        -108.292
       Strain Energy (energy+environment corrs.)=           -0.527


 CAUTION, delta hf is not correct because of missing parameters.

  Use total energy or strain energy to compare the stabilities of conformers
  and diastereomers.  Caution, energy parameters for metal systems are
  generalized and may not represent a particular metal or oxidation state.
  Use heats of formation to compare stabilities of structural isomers like
  acetaldehyde and enol or allyl chloride and cyclopropyl chloride.  Many
  bond contributions to the heat of formation are unknown-these contribute
  0.0 to the value given.


 MMX Energy    7.45
 STR   1.68 BND   6.86
 S-B  -0.25  TOR  -6.91
 VDW  -1.36  DIP/CHRG   7.44
 Dipole Moment    1.98
 Incomplete heat of formation   -108.292 kcal/mole
 end CAT - 2AE Np                                              
 generalized constants for angle   1   2   6  24   (type  58 31 58 20) are used
  0.000  0.000  0.000
 atom #   1 mmtype 58 charge: -0.050
 atom #   2 mmtype 31 charge:  0.715
 atom #   3 mmtype  2 charge: -0.101
 atom #   4 mmtype 12 charge: -0.183
 atom #   5 mmtype 12 charge: -0.183
 atom #   6 mmtype 58 charge: -0.050
 atom #   7 mmtype  1 charge:  0.000
 atom #   8 mmtype  1 charge:  0.000
 atom #   9 mmtype  1 charge:  0.000
 atom #  10 mmtype  1 charge:  0.000
 atom #  11 mmtype  1 charge:  0.107
 atom #  12 mmtype  1 charge:  0.000
 atom #  13 mmtype  1 charge:  0.000
 atom #  14 mmtype  1 charge:  0.000
 atom #  15 mmtype  1 charge:  0.000
 atom #  16 mmtype  1 charge:  0.107
 atom #  17 mmtype  1 charge:  0.000
 atom #  18 mmtype  1 charge:  0.000
 atom #  19 mmtype  1 charge:  0.000
 atom #  20 mmtype  1 charge:  0.000
 atom #  21 mmtype 20 charge: -0.100
 atom #  22 mmtype 20 charge: -0.100
 atom #  23 mmtype  5 charge:  0.038
 atom #  24 mmtype 20 charge: -0.100
 atom #  25 mmtype 20 charge: -0.100
 atom #  26 mmtype  5 charge:  0.000
 atom #  27 mmtype  5 charge:  0.000
 atom #  28 mmtype  5 charge:  0.000
 atom #  29 mmtype  5 charge:  0.000
 atom #  30 mmtype  5 charge:  0.000
 atom #  31 mmtype  5 charge:  0.000
 atom #  32 mmtype  5 charge:  0.000
 atom #  33 mmtype  5 charge:  0.000
 atom #  34 mmtype  5 charge:  0.000
 atom #  35 mmtype  5 charge:  0.000
 atom #  36 mmtype  5 charge:  0.000
 atom #  37 mmtype  5 charge:  0.000
 atom #  38 mmtype  5 charge:  0.000
 atom #  39 mmtype  5 charge:  0.000
 atom #  40 mmtype  5 charge:  0.000
 atom #  41 mmtype  5 charge:  0.000
 atom #  42 mmtype  5 charge:  0.000
 atom #  43 mmtype  5 charge:  0.000
 atom #  44 mmtype  5 charge:  0.000
 atom #  45 mmtype  5 charge:  0.000
 atom #  46 mmtype  5 charge:  0.000
 atom #  47 mmtype  5 charge:  0.000
 atom #  48 mmtype  5 charge:  0.000
 atom #  49 mmtype  5 charge:  0.000
 atom #  50 mmtype  5 charge:  0.000
 atom #  51 mmtype  5 charge:  0.000
 atom #  52 mmtype  5 charge:  0.000
 atom #  53 mmtype  5 charge:  0.000
 atom #  54 mmtype  5 charge:  0.000
 atom #  55 mmtype  5 charge:  0.000
 atom #  56 mmtype  5 charge:  0.000


 MMX Energy   12.27
 STR   1.78 BND   7.24
 S-B  -0.49  TOR  -2.76
 VDW  -1.19  DIP/CHRG   7.69
 Dipole Moment    0.57
 Heat of Formation   -108.292 kcal/mole;
 Strain Energy     -0.527


 start CAT - 2AA Np                                              
0     * * * * * Energy is minimized within 0.0084 kcal * * * * *

         * * * * * MM2 energy is   12.2637 kcal/mol * * * * *

               Accumulated movement is 0.0009 ang/atom


       ------------------------------------------------------------
       Heat of Formation, Strain Energies and Entropies at 300 k
        (units are kcal or eu.)
       Bond Enthalpy (be) and Entropy:
         #   Bond or Structure          Each    Total     Tot S contrib.
 * * * * * error - bond  2-  1 does not have programmed enthalpy increments. 
 * * * * * error - bond  3-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  4-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  5-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  6-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond 11-  6 does not have programmed enthalpy increments. 
 * * * * * error - bond 16-  1 does not have programmed enthalpy increments. 
        11   C-C SP3-SP3                -0.004   -0.044        -180.400
        31   C-H ALIPHATIC              -3.205  -99.355         399.900
         1   C-C SP2-SP3                 0.170    0.170         -14.300
         1   C-H OLEFINIC               -3.205   -3.205          13.800
         3   NEO (ALKANE)               -0.707   -2.121
         9   C(SP3)-METHYL              -1.510  -13.590
                                    ----------------   ---------------
                                         be =  -118.145   s =   219.000
 3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
 for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
 for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
 there are no symmetry corrections to the entropy.


 Heat of Formation calculation:
       Partition Function Contribution (PFC)
          Conformational Population Increment (POP)  0.000
          Torsional Contribution (TOR)               0.000
          Translation/Rotation Term (T/R)            2.400
                                             -------------
                                              PFC =  2.400

       Heat of Formation (hf0) = energy + be + pfc        -103.481
       Strain Energy (energy+environment corrs.)=            4.284


 CAUTION, delta hf is not correct because of missing parameters.

  Use total energy or strain energy to compare the stabilities of conformers
  and diastereomers.  Caution, energy parameters for metal systems are
  generalized and may not represent a particular metal or oxidation state.
  Use heats of formation to compare stabilities of structural isomers like
  acetaldehyde and enol or allyl chloride and cyclopropyl chloride.  Many
  bond contributions to the heat of formation are unknown-these contribute
  0.0 to the value given.


 MMX Energy   12.26
 STR   1.78 BND   7.24
 S-B  -0.49  TOR  -2.76
 VDW  -1.19  DIP/CHRG   7.69
 Dipole Moment    0.57
 Incomplete heat of formation   -103.481 kcal/mole
 end CAT - 2AA Np                                              
 generalized constants for angle   1   2   4  27   (type  59 31 35 20) are used
  0.000  0.000  0.000
 generalized constants for angle   1   2   6  31   (type  59 31 58 20) are used
  0.000  0.000  0.000
 atom #   1 mmtype 59 charge: -0.183
 atom #   2 mmtype 31 charge:  0.675
 atom #   3 mmtype  2 charge: -0.101
 atom #   4 mmtype 35 charge: -0.050
 atom #   5 mmtype 35 charge: -0.050
 atom #   6 mmtype 58 charge: -0.050
 atom #   7 mmtype  1 charge:  0.000
 atom #   8 mmtype  1 charge:  0.000
 atom #   9 mmtype  1 charge:  0.000
 atom #  10 mmtype  1 charge:  0.000
 atom #  11 mmtype  1 charge:  0.107
 atom #  12 mmtype  1 charge:  0.000
 atom #  13 mmtype  1 charge:  0.000
 atom #  14 mmtype  1 charge:  0.000
 atom #  15 mmtype  1 charge:  0.000
 atom #  16 mmtype  1 charge:  0.107
 atom #  17 mmtype  1 charge:  0.000
 atom #  18 mmtype  1 charge:  0.000
 atom #  19 mmtype  1 charge:  0.000
 atom #  20 mmtype  1 charge:  0.000
 atom #  21 mmtype  1 charge:  0.107
 atom #  22 mmtype  1 charge:  0.000
 atom #  23 mmtype  1 charge:  0.000
 atom #  24 mmtype  1 charge:  0.000
 atom #  25 mmtype  1 charge:  0.000
 atom #  26 mmtype  5 charge:  0.038
 atom #  27 mmtype 20 charge: -0.100
 atom #  28 mmtype 20 charge: -0.100
 atom #  29 mmtype 20 charge: -0.100
 atom #  30 mmtype 20 charge: -0.100
 atom #  31 mmtype 20 charge: -0.100
 atom #  32 mmtype 20 charge: -0.100
 atom #  33 mmtype  5 charge:  0.000
 atom #  34 mmtype  5 charge:  0.000
 atom #  35 mmtype  5 charge:  0.000
 atom #  36 mmtype  5 charge:  0.000
 atom #  37 mmtype  5 charge:  0.000
 atom #  38 mmtype  5 charge:  0.000
 atom #  39 mmtype  5 charge:  0.000
 atom #  40 mmtype  5 charge:  0.000
 atom #  41 mmtype  5 charge:  0.000
 atom #  42 mmtype  5 charge:  0.000
 atom #  43 mmtype  5 charge:  0.000
 atom #  44 mmtype  5 charge:  0.000
 atom #  45 mmtype  5 charge:  0.000
 atom #  46 mmtype  5 charge:  0.000
 atom #  47 mmtype  5 charge:  0.000
 atom #  48 mmtype  5 charge:  0.000
 atom #  49 mmtype  5 charge:  0.000
 atom #  50 mmtype  5 charge:  0.000
 atom #  51 mmtype  5 charge:  0.000
 atom #  52 mmtype  5 charge:  0.000
 atom #  53 mmtype  5 charge:  0.000
 atom #  54 mmtype  5 charge:  0.000
 atom #  55 mmtype  5 charge:  0.000
 atom #  56 mmtype  5 charge:  0.000
 atom #  57 mmtype  5 charge:  0.000
 atom #  58 mmtype  5 charge:  0.000
 atom #  59 mmtype  5 charge:  0.000
 atom #  60 mmtype  5 charge:  0.000
 atom #  61 mmtype  5 charge:  0.000
 atom #  62 mmtype  5 charge:  0.000
 atom #  63 mmtype  5 charge:  0.000
 atom #  64 mmtype  5 charge:  0.000
 atom #  65 mmtype  5 charge:  0.000
 atom #  66 mmtype  5 charge:  0.000
 atom #  67 mmtype  5 charge:  0.000
 atom #  68 mmtype  5 charge:  0.000
 atom #  69 mmtype  5 charge:  0.000
 atom #  70 mmtype  5 charge:  0.000
 atom #  71 mmtype  5 charge:  0.000
 atom #  72 mmtype  5 charge:  0.000
 atom #  73 mmtype  5 charge:  0.000
 atom #  74 mmtype  5 charge:  0.000


 MMX Energy   13.60
 STR   2.54 BND   7.96
 S-B  -0.38  TOR  -8.13
 VDW   0.11  DIP/CHRG  11.49
 Dipole Moment    2.47
 Heat of Formation   -103.481 kcal/mole;
 Strain Energy      4.284


 start CAT - 3A  Np                                              
0     * * * * * Energy is minimized within 0.0111 kcal * * * * *

         * * * * * MM2 energy is   13.5943 kcal/mol * * * * *

               Accumulated movement is 0.0010 ang/atom


       ------------------------------------------------------------
       Heat of Formation, Strain Energies and Entropies at 300 k
        (units are kcal or eu.)
       Bond Enthalpy (be) and Entropy:
         #   Bond or Structure          Each    Total     Tot S contrib.
 * * * * * error - bond  2-  1 does not have programmed enthalpy increments. 
 * * * * * error - bond  3-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  4-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  5-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  6-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond 11-  4 does not have programmed enthalpy increments. 
 * * * * * error - bond 16-  5 does not have programmed enthalpy increments. 
 * * * * * error - bond 21-  6 does not have programmed enthalpy increments. 
        15   C-C SP3-SP3                -0.004   -0.060        -246.000
        42   C-H ALIPHATIC              -3.205 -134.610         541.800
         1   C-C SP2-SP3                 0.170    0.170         -14.300
         1   C-H OLEFINIC               -3.205   -3.205          13.800
         4   NEO (ALKANE)               -0.707   -2.828
        12   C(SP3)-METHYL              -1.510  -18.120
                                    ----------------   ---------------
                                         be =  -158.653   s =   295.300
 3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
 for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
 for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
 there are no symmetry corrections to the entropy.


 Heat of Formation calculation:
       Partition Function Contribution (PFC)
          Conformational Population Increment (POP)  0.000
          Torsional Contribution (TOR)               0.000
          Translation/Rotation Term (T/R)            2.400
                                             -------------
                                              PFC =  2.400

       Heat of Formation (hf0) = energy + be + pfc        -142.659
       Strain Energy (energy+environment corrs.)=            2.734


 CAUTION, delta hf is not correct because of missing parameters.

  Use total energy or strain energy to compare the stabilities of conformers
  and diastereomers.  Caution, energy parameters for metal systems are
  generalized and may not represent a particular metal or oxidation state.
  Use heats of formation to compare stabilities of structural isomers like
  acetaldehyde and enol or allyl chloride and cyclopropyl chloride.  Many
  bond contributions to the heat of formation are unknown-these contribute
  0.0 to the value given.


 MMX Energy   13.59
 STR   2.54 BND   7.96
 S-B  -0.38  TOR  -8.13
 VDW   0.11  DIP/CHRG  11.50
 Dipole Moment    2.47
 Incomplete heat of formation   -142.659 kcal/mole
 end CAT - 3A  Np                                              
 generalized constants for angle   1   2   4  29   (type  58 31 35 20) are used
  0.000  0.000  0.000
 generalized constants for angle   1   2   6  31   (type  58 31 58 20) are used
  0.000  0.000  0.000
 atom #   1 mmtype 58 charge: -0.050
 atom #   2 mmtype 31 charge:  0.675
 atom #   3 mmtype  2 charge: -0.101
 atom #   4 mmtype 35 charge: -0.050
 atom #   5 mmtype 12 charge: -0.183
 atom #   6 mmtype 58 charge: -0.050
 atom #   7 mmtype  1 charge:  0.000
 atom #   8 mmtype  1 charge:  0.000
 atom #   9 mmtype  1 charge:  0.000
 atom #  10 mmtype  1 charge:  0.000
 atom #  11 mmtype  1 charge:  0.107
 atom #  12 mmtype  1 charge:  0.000
 atom #  13 mmtype  1 charge:  0.000
 atom #  14 mmtype  1 charge:  0.000
 atom #  15 mmtype  1 charge:  0.000
 atom #  16 mmtype  1 charge:  0.107
 atom #  17 mmtype  1 charge:  0.000
 atom #  18 mmtype  1 charge:  0.000
 atom #  19 mmtype  1 charge:  0.000
 atom #  20 mmtype  1 charge:  0.000
 atom #  21 mmtype  1 charge:  0.107
 atom #  22 mmtype  1 charge:  0.000
 atom #  23 mmtype  1 charge:  0.000
 atom #  24 mmtype  1 charge:  0.000
 atom #  25 mmtype  1 charge:  0.000
 atom #  26 mmtype 20 charge: -0.100
 atom #  27 mmtype 20 charge: -0.100
 atom #  28 mmtype  5 charge:  0.038
 atom #  29 mmtype 20 charge: -0.100
 atom #  30 mmtype 20 charge: -0.100
 atom #  31 mmtype 20 charge: -0.100
 atom #  32 mmtype 20 charge: -0.100
 atom #  33 mmtype  5 charge:  0.000
 atom #  34 mmtype  5 charge:  0.000
 atom #  35 mmtype  5 charge:  0.000
 atom #  36 mmtype  5 charge:  0.000
 atom #  37 mmtype  5 charge:  0.000
 atom #  38 mmtype  5 charge:  0.000
 atom #  39 mmtype  5 charge:  0.000
 atom #  40 mmtype  5 charge:  0.000
 atom #  41 mmtype  5 charge:  0.000
 atom #  42 mmtype  5 charge:  0.000
 atom #  43 mmtype  5 charge:  0.000
 atom #  44 mmtype  5 charge:  0.000
 atom #  45 mmtype  5 charge:  0.000
 atom #  46 mmtype  5 charge:  0.000
 atom #  47 mmtype  5 charge:  0.000
 atom #  48 mmtype  5 charge:  0.000
 atom #  49 mmtype  5 charge:  0.000
 atom #  50 mmtype  5 charge:  0.000
 atom #  51 mmtype  5 charge:  0.000
 atom #  52 mmtype  5 charge:  0.000
 atom #  53 mmtype  5 charge:  0.000
 atom #  54 mmtype  5 charge:  0.000
 atom #  55 mmtype  5 charge:  0.000
 atom #  56 mmtype  5 charge:  0.000
 atom #  57 mmtype  5 charge:  0.000
 atom #  58 mmtype  5 charge:  0.000
 atom #  59 mmtype  5 charge:  0.000
 atom #  60 mmtype  5 charge:  0.000
 atom #  61 mmtype  5 charge:  0.000
 atom #  62 mmtype  5 charge:  0.000
 atom #  63 mmtype  5 charge:  0.000
 atom #  64 mmtype  5 charge:  0.000
 atom #  65 mmtype  5 charge:  0.000
 atom #  66 mmtype  5 charge:  0.000
 atom #  67 mmtype  5 charge:  0.000
 atom #  68 mmtype  5 charge:  0.000
 atom #  69 mmtype  5 charge:  0.000
 atom #  70 mmtype  5 charge:  0.000
 atom #  71 mmtype  5 charge:  0.000
 atom #  72 mmtype  5 charge:  0.000
 atom #  73 mmtype  5 charge:  0.000
 atom #  74 mmtype  5 charge:  0.000


 MMX Energy   13.43
 STR   2.31 BND   8.19
 S-B  -0.42  TOR  -4.28
 VDW  -3.50  DIP/CHRG  11.14
 Dipole Moment    1.72
 Heat of Formation   -142.659 kcal/mole;
 Strain Energy      2.734


 start CAT - 3E  Np                                              
0     * * * * * Energy is minimized within 0.0111 kcal * * * * *

         * * * * * MM2 energy is   13.4278 kcal/mol * * * * *

               Accumulated movement is 0.0012 ang/atom


       ------------------------------------------------------------
       Heat of Formation, Strain Energies and Entropies at 300 k
        (units are kcal or eu.)
       Bond Enthalpy (be) and Entropy:
         #   Bond or Structure          Each    Total     Tot S contrib.
 * * * * * error - bond  2-  1 does not have programmed enthalpy increments. 
 * * * * * error - bond  3-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  4-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  5-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  6-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond 11-  4 does not have programmed enthalpy increments. 
 * * * * * error - bond 16-  6 does not have programmed enthalpy increments. 
 * * * * * error - bond 21-  1 does not have programmed enthalpy increments. 
        15   C-C SP3-SP3                -0.004   -0.060        -246.000
        42   C-H ALIPHATIC              -3.205 -134.610         541.800
         1   C-C SP2-SP3                 0.170    0.170         -14.300
         1   C-H OLEFINIC               -3.205   -3.205          13.800
         4   NEO (ALKANE)               -0.707   -2.828
        12   C(SP3)-METHYL              -1.510  -18.120
                                    ----------------   ---------------
                                         be =  -158.653   s =   295.300
 3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
 for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
 for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
 there are no symmetry corrections to the entropy.


 Heat of Formation calculation:
       Partition Function Contribution (PFC)
          Conformational Population Increment (POP)  0.000
          Torsional Contribution (TOR)               0.000
          Translation/Rotation Term (T/R)            2.400
                                             -------------
                                              PFC =  2.400

       Heat of Formation (hf0) = energy + be + pfc        -142.825
       Strain Energy (energy+environment corrs.)=            2.568


 CAUTION, delta hf is not correct because of missing parameters.

  Use total energy or strain energy to compare the stabilities of conformers
  and diastereomers.  Caution, energy parameters for metal systems are
  generalized and may not represent a particular metal or oxidation state.
  Use heats of formation to compare stabilities of structural isomers like
  acetaldehyde and enol or allyl chloride and cyclopropyl chloride.  Many
  bond contributions to the heat of formation are unknown-these contribute
  0.0 to the value given.


 MMX Energy   13.43
 STR   2.31 BND   8.18
 S-B  -0.43  TOR  -4.28
 VDW  -3.50  DIP/CHRG  11.14
 Dipole Moment    1.72
 Incomplete heat of formation   -142.825 kcal/mole
 end CAT - 3E  Np                                              
 generalized constants for angle   1   2   4  34   (type  58 31 35 20) are used
  0.000  0.000  0.000
 generalized constants for angle   1   2   6  38   (type  58 31 58 20) are used
  0.000  0.000  0.000
 atom #   1 mmtype 58 charge: -0.050
 atom #   2 mmtype 31 charge:  0.635
 atom #   3 mmtype  2 charge: -0.101
 atom #   4 mmtype 35 charge: -0.050
 atom #   5 mmtype 35 charge: -0.050
 atom #   6 mmtype 58 charge: -0.050
 atom #   7 mmtype  1 charge:  0.000
 atom #   8 mmtype  1 charge:  0.000
 atom #   9 mmtype  1 charge:  0.000
 atom #  10 mmtype  1 charge:  0.000
 atom #  11 mmtype  1 charge:  0.107
 atom #  12 mmtype  1 charge:  0.000
 atom #  13 mmtype  1 charge:  0.000
 atom #  14 mmtype  1 charge:  0.000
 atom #  15 mmtype  1 charge:  0.000
 atom #  16 mmtype  1 charge:  0.107
 atom #  17 mmtype  1 charge:  0.000
 atom #  18 mmtype  1 charge:  0.000
 atom #  19 mmtype  1 charge:  0.000
 atom #  20 mmtype  1 charge:  0.000
 atom #  21 mmtype  1 charge:  0.107
 atom #  22 mmtype  1 charge:  0.000
 atom #  23 mmtype  1 charge:  0.000
 atom #  24 mmtype  1 charge:  0.000
 atom #  25 mmtype  1 charge:  0.000
 atom #  26 mmtype  1 charge:  0.107
 atom #  27 mmtype  1 charge:  0.000
 atom #  28 mmtype  1 charge:  0.000
 atom #  29 mmtype  1 charge:  0.000
 atom #  30 mmtype  1 charge:  0.000
 atom #  31 mmtype 20 charge: -0.100
 atom #  32 mmtype 20 charge: -0.100
 atom #  33 mmtype  5 charge:  0.038
 atom #  34 mmtype 20 charge: -0.100
 atom #  35 mmtype 20 charge: -0.100
 atom #  36 mmtype 20 charge: -0.100
 atom #  37 mmtype 20 charge: -0.100
 atom #  38 mmtype 20 charge: -0.100
 atom #  39 mmtype 20 charge: -0.100
 atom #  40 mmtype  5 charge:  0.000
 atom #  41 mmtype  5 charge:  0.000
 atom #  42 mmtype  5 charge:  0.000
 atom #  43 mmtype  5 charge:  0.000
 atom #  44 mmtype  5 charge:  0.000
 atom #  45 mmtype  5 charge:  0.000
 atom #  46 mmtype  5 charge:  0.000
 atom #  47 mmtype  5 charge:  0.000
 atom #  48 mmtype  5 charge:  0.000
 atom #  49 mmtype  5 charge:  0.000
 atom #  50 mmtype  5 charge:  0.000
 atom #  51 mmtype  5 charge:  0.000
 atom #  52 mmtype  5 charge:  0.000
 atom #  53 mmtype  5 charge:  0.000
 atom #  54 mmtype  5 charge:  0.000
 atom #  55 mmtype  5 charge:  0.000
 atom #  56 mmtype  5 charge:  0.000
 atom #  57 mmtype  5 charge:  0.000
 atom #  58 mmtype  5 charge:  0.000
 atom #  59 mmtype  5 charge:  0.000
 atom #  60 mmtype  5 charge:  0.000
 atom #  61 mmtype  5 charge:  0.000
 atom #  62 mmtype  5 charge:  0.000
 atom #  63 mmtype  5 charge:  0.000
 atom #  64 mmtype  5 charge:  0.000
 atom #  65 mmtype  5 charge:  0.000
 atom #  66 mmtype  5 charge:  0.000
 atom #  67 mmtype  5 charge:  0.000
 atom #  68 mmtype  5 charge:  0.000
 atom #  69 mmtype  5 charge:  0.000
 atom #  70 mmtype  5 charge:  0.000
 atom #  71 mmtype  5 charge:  0.000
 atom #  72 mmtype  5 charge:  0.000
 atom #  73 mmtype  5 charge:  0.000
 atom #  74 mmtype  5 charge:  0.000
 atom #  75 mmtype  5 charge:  0.000
 atom #  76 mmtype  5 charge:  0.000
 atom #  77 mmtype  5 charge:  0.000
 atom #  78 mmtype  5 charge:  0.000
 atom #  79 mmtype  5 charge:  0.000
 atom #  80 mmtype  5 charge:  0.000
 atom #  81 mmtype  5 charge:  0.000
 atom #  82 mmtype  5 charge:  0.000
 atom #  83 mmtype  5 charge:  0.000
 atom #  84 mmtype  5 charge:  0.000
 atom #  85 mmtype  5 charge:  0.000
 atom #  86 mmtype  5 charge:  0.000
 atom #  87 mmtype  5 charge:  0.000
 atom #  88 mmtype  5 charge:  0.000
 atom #  89 mmtype  5 charge:  0.000
 atom #  90 mmtype  5 charge:  0.000
 atom #  91 mmtype  5 charge:  0.000
 atom #  92 mmtype  5 charge:  0.000


 MMX Energy   17.33
 STR   3.13 BND   9.79
 S-B  -0.58  TOR  -6.15
 VDW  -2.19  DIP/CHRG  13.33
 Dipole Moment    0.26
 Heat of Formation   -142.825 kcal/mole;
 Strain Energy      2.568


 start CAT - 4   Np                                              
0     * * * * * Energy is minimized within 0.0138 kcal * * * * *

         * * * * * MM2 energy is   17.3250 kcal/mol * * * * *

               Accumulated movement is 0.0007 ang/atom


       ------------------------------------------------------------
       Heat of Formation, Strain Energies and Entropies at 300 k
        (units are kcal or eu.)
       Bond Enthalpy (be) and Entropy:
         #   Bond or Structure          Each    Total     Tot S contrib.
 * * * * * error - bond  2-  1 does not have programmed enthalpy increments. 
 * * * * * error - bond  3-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  4-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  5-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond  6-  2 does not have programmed enthalpy increments. 
 * * * * * error - bond 11-  4 does not have programmed enthalpy increments. 
 * * * * * error - bond 16-  5 does not have programmed enthalpy increments. 
 * * * * * error - bond 21-  6 does not have programmed enthalpy increments. 
 * * * * * error - bond 26-  1 does not have programmed enthalpy increments. 
        19   C-C SP3-SP3                -0.004   -0.076        -311.600
        53   C-H ALIPHATIC              -3.205 -169.865         683.700
         1   C-C SP2-SP3                 0.170    0.170         -14.300
         1   C-H OLEFINIC               -3.205   -3.205          13.800
         5   NEO (ALKANE)               -0.707   -3.535
        15   C(SP3)-METHYL              -1.510  -22.650
                                    ----------------   ---------------
                                         be =  -199.161   s =   371.600
 3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
 for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
 for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
 there are no symmetry corrections to the entropy.


 Heat of Formation calculation:
       Partition Function Contribution (PFC)
          Conformational Population Increment (POP)  0.000
          Torsional Contribution (TOR)               0.000
          Translation/Rotation Term (T/R)            2.400
                                             -------------
                                              PFC =  2.400

       Heat of Formation (hf0) = energy + be + pfc        -179.436
       Strain Energy (energy+environment corrs.)=            3.585


 CAUTION, delta hf is not correct because of missing parameters.

  Use total energy or strain energy to compare the stabilities of conformers
  and diastereomers.  Caution, energy parameters for metal systems are
  generalized and may not represent a particular metal or oxidation state.
  Use heats of formation to compare stabilities of structural isomers like
  acetaldehyde and enol or allyl chloride and cyclopropyl chloride.  Many
  bond contributions to the heat of formation are unknown-these contribute
  0.0 to the value given.


 MMX Energy   17.32
 STR   3.13 BND   9.80
 S-B  -0.58  TOR  -6.15
 VDW  -2.20  DIP/CHRG  13.33
 Dipole Moment    0.26
 Incomplete heat of formation   -179.436 kcal/mole
 end CAT - 4   Np                                              


 MMX Energy   17.32
 STR   3.13 BND   9.80
 S-B  -0.58  TOR  -6.15
 VDW  -2.20  DIP/CHRG  13.33
 Dipole Moment    0.26
 Incomplete heat of formation   -179.436 kcal/mole
 end CAT - 4   Np                                              
  wfilebrcats.inp                                                  

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