The text file is also avilable here
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 11 0.000 1.500 0.000
5 2 31 11 0.000 1.500 0.000
1 2 31 61 0.000 -1.500 0.000
5 2 31 61 0.000 -1.500 0.000
1 35 31 11 0.000 1.000 0.000
1 35 31 61 0.000 -1.000 0.000
1 58 31 11 0.500 -1.000 0.500
1 58 31 61 0.000 1.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
11 - 31 3.000 1.8000 0.0000
31 - 61 3.000 1.8000 0.0000
atom # 1 mmtype 61 charge: -0.292
atom # 2 mmtype 31 charge: 1.229
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 11 charge: -0.292
atom # 5 mmtype 11 charge: -0.292
atom # 6 mmtype 61 charge: -0.292
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
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 1.650 0.0780 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 11 0.500 109.500 0
2 31 61 0.500 105.000 0
11 31 11 0.300 141.500 0
11 31 61 0.300 84.000 0
61 31 61 0.300 147.000 0
11 31 35 0.250 137.000 0
11 31 58 0.250 85.000 0
35 31 61 0.210 85.000 0
58 31 61 0.400 160.000 0
MMX Energy -6.11
STR 0.33 BND 1.52
S-B 0.04 TOR -6.12
VDW 1.06 DIP/CHRG -2.94
Dipole Moment 2.60
Heat of Formation 0.000 kcal/mole;
Strain Energy 0.000
start CAT - 0 Np
0 * * * * * Energy is minimized within 0.0030 kcal * * * * *
* * * * * MM2 energy is -6.1098 kcal/mol * * * * *
Accumulated movement is 0.0003 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 -40.839
Strain Energy (energy+environment corrs.)= -8.330
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 -6.11
STR 0.33 BND 1.53
S-B 0.04 TOR -6.12
VDW 1.06 DIP/CHRG -2.94
Dipole Moment 2.60
Incomplete heat of formation -40.839 kcal/mole
end CAT - 0 Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 11 0.000 1.500 0.000
5 2 31 11 0.000 1.500 0.000
1 2 31 61 0.000 -1.500 0.000
5 2 31 61 0.000 -1.500 0.000
1 35 31 11 0.000 1.000 0.000
1 35 31 61 0.000 -1.000 0.000
1 58 31 11 0.500 -1.000 0.500
1 58 31 61 0.000 1.000 0.000
generalized constants for angle 1 2 4 17 (type 61 31 35 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
11 - 31 3.000 1.8000 0.0000
31 - 61 3.000 1.8000 0.0000
atom # 1 mmtype 61 charge: -0.292
atom # 2 mmtype 31 charge: 1.081
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 11 charge: -0.292
atom # 6 mmtype 61 charge: -0.292
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
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 1.650 0.0780 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 11 0.500 109.500 0
2 31 61 0.500 105.000 0
11 31 11 0.300 141.500 0
11 31 61 0.300 84.000 0
61 31 61 0.300 147.000 0
11 31 35 0.250 137.000 0
11 31 58 0.250 85.000 0
35 31 61 0.210 85.000 0
58 31 61 0.400 160.000 0
MMX Energy 237.94
STR 218.40 BND 9.96
S-B 9.80 TOR -7.93
VDW 2.69 DIP/CHRG 5.02
Dipole Moment 2.51
Heat of Formation -40.839 kcal/mole;
Strain Energy -8.330
start CAT - 1E Np
0 * * * * * Energy is minimized within 0.0057 kcal * * * * *
* * * * * MM2 energy is 5.0815 kcal/mol * * * * *
Accumulated movement is 0.0618 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 -70.155
Strain Energy (energy+environment corrs.)= -0.018
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 5.08
STR 1.00 BND 3.61
S-B -0.09 TOR -7.81
VDW 2.31 DIP/CHRG 6.07
Dipole Moment 2.15
Incomplete heat of formation -70.155 kcal/mole
end CAT - 1E Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 11 0.000 1.500 0.000
5 2 31 11 0.000 1.500 0.000
1 2 31 61 0.000 -1.500 0.000
5 2 31 61 0.000 -1.500 0.000
1 35 31 11 0.000 1.000 0.000
1 35 31 61 0.000 -1.000 0.000
1 58 31 11 0.500 -1.000 0.500
1 58 31 61 0.000 1.000 0.000
generalized constants for angle 1 2 6 17 (type 61 31 58 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
11 - 31 3.000 1.8000 0.0000
31 - 61 3.000 1.8000 0.0000
atom # 1 mmtype 61 charge: -0.292
atom # 2 mmtype 31 charge: 1.081
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 11 charge: -0.292
atom # 5 mmtype 11 charge: -0.292
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
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 1.650 0.0780 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 11 0.500 109.500 0
2 31 61 0.500 105.000 0
11 31 11 0.300 141.500 0
11 31 61 0.300 84.000 0
61 31 61 0.300 147.000 0
11 31 35 0.250 137.000 0
11 31 58 0.250 85.000 0
35 31 61 0.210 85.000 0
58 31 61 0.400 160.000 0
MMX Energy 225.37
STR 213.24 BND 5.88
S-B 5.05 TOR -4.50
VDW 0.80 DIP/CHRG 4.90
Dipole Moment 2.77
Heat of Formation -70.155 kcal/mole;
Strain Energy -0.018
start CAT - 1A Np
0 * * * * * Energy is minimized within 0.0057 kcal * * * * *
* * * * * MM2 energy is 6.4709 kcal/mol * * * * *
Accumulated movement is 0.0491 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 -68.766
Strain Energy (energy+environment corrs.)= 1.371
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 6.47
STR 1.00 BND 3.46
S-B -0.09 TOR -4.48
VDW 0.70 DIP/CHRG 5.87
Dipole Moment 2.06
Incomplete heat of formation -68.766 kcal/mole
end CAT - 1A Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 11 0.000 1.500 0.000
5 2 31 11 0.000 1.500 0.000
1 2 31 61 0.000 -1.500 0.000
5 2 31 61 0.000 -1.500 0.000
1 35 31 11 0.000 1.000 0.000
1 35 31 61 0.000 -1.000 0.000
1 58 31 11 0.500 -1.000 0.500
1 58 31 61 0.000 1.000 0.000
generalized constants for angle 1 2 4 22 (type 61 31 35 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
11 - 31 3.000 1.8000 0.0000
31 - 61 3.000 1.8000 0.0000
atom # 1 mmtype 61 charge: -0.292
atom # 2 mmtype 31 charge: 0.932
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 61 charge: -0.292
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
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 1.650 0.0780 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 11 0.500 109.500 0
2 31 61 0.500 105.000 0
11 31 11 0.300 141.500 0
11 31 61 0.300 84.000 0
61 31 61 0.300 147.000 0
11 31 35 0.250 137.000 0
11 31 58 0.250 85.000 0
35 31 61 0.210 85.000 0
58 31 61 0.400 160.000 0
MMX Energy 175.91
STR 148.92 BND 13.27
S-B 7.33 TOR -9.59
VDW 4.83 DIP/CHRG 11.14
Dipole Moment 1.58
Heat of Formation -68.766 kcal/mole;
Strain Energy 1.371
start CAT - 2EE Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 17.2422 kcal/mol * * * * *
Accumulated movement is 0.0355 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 -98.503
Strain Energy (energy+environment corrs.)= 9.262
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 17.24
STR 1.91 BND 6.53
S-B -0.30 TOR -9.33
VDW 4.58 DIP/CHRG 13.84
Dipole Moment 2.37
Incomplete heat of formation -98.503 kcal/mole
end CAT - 2EE Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 11 0.000 1.500 0.000
5 2 31 11 0.000 1.500 0.000
1 2 31 61 0.000 -1.500 0.000
5 2 31 61 0.000 -1.500 0.000
1 35 31 11 0.000 1.000 0.000
1 35 31 61 0.000 -1.000 0.000
1 58 31 11 0.500 -1.000 0.500
1 58 31 61 0.000 1.000 0.000
generalized constants for angle 1 2 5 22 (type 61 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 24 (type 61 31 58 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
11 - 31 3.000 1.8000 0.0000
31 - 61 3.000 1.8000 0.0000
atom # 1 mmtype 61 charge: -0.292
atom # 2 mmtype 31 charge: 0.932
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 11 charge: -0.292
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
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 1.650 0.0780 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 11 0.500 109.500 0
2 31 61 0.500 105.000 0
11 31 11 0.300 141.500 0
11 31 61 0.300 84.000 0
61 31 61 0.300 147.000 0
11 31 35 0.250 137.000 0
11 31 58 0.250 85.000 0
35 31 61 0.210 85.000 0
58 31 61 0.400 160.000 0
MMX Energy 163.15
STR 146.71 BND 9.27
S-B 2.49 TOR -6.01
VDW 0.65 DIP/CHRG 10.04
Dipole Moment 3.76
Heat of Formation -98.503 kcal/mole;
Strain Energy 9.262
start CAT - 2AE Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 14.2458 kcal/mol * * * * *
Accumulated movement is 0.0307 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 -101.499
Strain Energy (energy+environment corrs.)= 6.266
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 14.25
STR 1.72 BND 6.29
S-B -0.22 TOR -5.90
VDW 0.65 DIP/CHRG 11.70
Dipole Moment 2.73
Incomplete heat of formation -101.499 kcal/mole
end CAT - 2AE Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 11 0.000 1.500 0.000
5 2 31 11 0.000 1.500 0.000
1 2 31 61 0.000 -1.500 0.000
5 2 31 61 0.000 -1.500 0.000
1 35 31 11 0.000 1.000 0.000
1 35 31 61 0.000 -1.000 0.000
1 58 31 11 0.500 -1.000 0.500
1 58 31 61 0.000 1.000 0.000
generalized constants for angle 1 2 6 24 (type 58 31 58 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
11 - 31 3.000 1.8000 0.0000
31 - 61 3.000 1.8000 0.0000
atom # 1 mmtype 58 charge: -0.050
atom # 2 mmtype 31 charge: 0.932
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 11 charge: -0.292
atom # 5 mmtype 11 charge: -0.292
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
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 1.650 0.0780 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 11 0.500 109.500 0
2 31 61 0.500 105.000 0
11 31 11 0.300 141.500 0
11 31 61 0.300 84.000 0
61 31 61 0.300 147.000 0
11 31 35 0.250 137.000 0
11 31 58 0.250 85.000 0
35 31 61 0.210 85.000 0
58 31 61 0.400 160.000 0
MMX Energy 156.91
STR 140.17 BND 5.50
S-B 3.11 TOR -2.76
VDW 0.25 DIP/CHRG 10.65
Dipole Moment 0.35
Heat of Formation -101.499 kcal/mole;
Strain Energy 6.266
start CAT - 2AA Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 16.5926 kcal/mol * * * * *
Accumulated movement is 0.0262 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 -99.152
Strain Energy (energy+environment corrs.)= 8.613
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 16.59
STR 1.67 BND 5.32
S-B -0.22 TOR -2.67
VDW 0.21 DIP/CHRG 12.28
Dipole Moment 0.31
Incomplete heat of formation -99.152 kcal/mole
end CAT - 2AA Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 11 0.000 1.500 0.000
5 2 31 11 0.000 1.500 0.000
1 2 31 61 0.000 -1.500 0.000
5 2 31 61 0.000 -1.500 0.000
1 35 31 11 0.000 1.000 0.000
1 35 31 61 0.000 -1.000 0.000
1 58 31 11 0.500 -1.000 0.500
1 58 31 61 0.000 1.000 0.000
generalized constants for angle 1 2 4 27 (type 61 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 31 (type 61 31 58 20) are used
0.000 0.000 0.000
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
11 - 31 3.000 1.8000 0.0000
31 - 61 3.000 1.8000 0.0000
atom # 1 mmtype 61 charge: -0.292
atom # 2 mmtype 31 charge: 0.783
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
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 1.650 0.0780 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 11 0.500 109.500 0
2 31 61 0.500 105.000 0
11 31 11 0.300 141.500 0
11 31 61 0.300 84.000 0
61 31 61 0.300 147.000 0
11 31 35 0.250 137.000 0
11 31 58 0.250 85.000 0
35 31 61 0.210 85.000 0
58 31 61 0.400 160.000 0
MMX Energy 96.43
STR 76.61 BND 10.19
S-B 0.98 TOR -7.23
VDW 2.08 DIP/CHRG 13.80
Dipole Moment 3.43
Heat of Formation -99.152 kcal/mole;
Strain Energy 8.613
start CAT - 3A Np
0 * * * * * Energy is minimized within 0.0111 kcal * * * * *
* * * * * MM2 energy is 20.3653 kcal/mol * * * * *
Accumulated movement is 0.0180 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 -135.888
Strain Energy (energy+environment corrs.)= 9.505
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 20.37
STR 2.58 BND 7.93
S-B -0.43 TOR -7.05
VDW 1.88 DIP/CHRG 15.46
Dipole Moment 3.03
Incomplete heat of formation -135.888 kcal/mole
end CAT - 3A Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 11 0.000 1.500 0.000
5 2 31 11 0.000 1.500 0.000
1 2 31 61 0.000 -1.500 0.000
5 2 31 61 0.000 -1.500 0.000
1 35 31 11 0.000 1.000 0.000
1 35 31 61 0.000 -1.000 0.000
1 58 31 11 0.500 -1.000 0.500
1 58 31 61 0.000 1.000 0.000
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
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
11 - 31 3.000 1.8000 0.0000
31 - 61 3.000 1.8000 0.0000
atom # 1 mmtype 58 charge: -0.050
atom # 2 mmtype 31 charge: 0.783
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 11 charge: -0.292
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
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 1.650 0.0780 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 11 0.500 109.500 0
2 31 61 0.500 105.000 0
11 31 11 0.300 141.500 0
11 31 61 0.300 84.000 0
61 31 61 0.300 147.000 0
11 31 35 0.250 137.000 0
11 31 58 0.250 85.000 0
35 31 61 0.210 85.000 0
58 31 61 0.400 160.000 0
MMX Energy 88.14
STR 72.68 BND 8.07
S-B 1.21 TOR -4.28
VDW -2.69 DIP/CHRG 13.16
Dipole Moment 2.27
Heat of Formation -135.888 kcal/mole;
Strain Energy 9.505
start CAT - 3E Np
0 * * * * * Energy is minimized within 0.0111 kcal * * * * *
* * * * * MM2 energy is 16.7024 kcal/mol * * * * *
Accumulated movement is 0.0199 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 -139.551
Strain Energy (energy+environment corrs.)= 5.842
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 16.70
STR 2.30 BND 7.46
S-B -0.35 TOR -4.13
VDW -2.82 DIP/CHRG 14.24
Dipole Moment 1.64
Incomplete heat of formation -139.551 kcal/mole
end CAT - 3E Np
The following torsional parameters are read in
(* for 4-membered ring)
atom type nos. v1 v2 v3
1 2 31 11 0.000 1.500 0.000
5 2 31 11 0.000 1.500 0.000
1 2 31 61 0.000 -1.500 0.000
5 2 31 61 0.000 -1.500 0.000
1 35 31 11 0.000 1.000 0.000
1 35 31 61 0.000 -1.000 0.000
1 58 31 11 0.500 -1.000 0.500
1 58 31 61 0.000 1.000 0.000
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
The following stretching parameters are read in
bond type k(s) l(0) l(t2)
11 - 31 3.000 1.8000 0.0000
31 - 61 3.000 1.8000 0.0000
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
The following vdw parameters are read in
atom type epsilon radius lpde ihtyp ihdonr
61 1.650 0.0780 0 0 0
The following bending parameters are read in
(* for 4-membered ring)
(+ for 3-membered ring)
atom types k(b) theta(0) ed. type
2 31 11 0.500 109.500 0
2 31 61 0.500 105.000 0
11 31 11 0.300 141.500 0
11 31 61 0.300 84.000 0
61 31 61 0.300 147.000 0
11 31 35 0.250 137.000 0
11 31 58 0.250 85.000 0
35 31 61 0.210 85.000 0
58 31 61 0.400 160.000 0
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
Heat of Formation -139.551 kcal/mole;
Strain Energy 5.842
start CAT - 4 Np
0 * * * * * Energy is minimized within 0.0138 kcal * * * * *
* * * * * MM2 energy is 17.3201 kcal/mol * * * * *
Accumulated movement is 0.0006 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 -179.441
Strain Energy (energy+environment corrs.)= 3.580
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 9.81
S-B -0.58 TOR -6.16
VDW -2.21 DIP/CHRG 13.33
Dipole Moment 0.26
Incomplete heat of formation -179.441 kcal/mole
end CAT - 4 Np
MMX Energy 17.32
STR 3.13 BND 9.81
S-B -0.58 TOR -6.16
VDW -2.21 DIP/CHRG 13.33
Dipole Moment 0.26
Incomplete heat of formation -179.441 kcal/mole
end CAT - 4 Np
back to up page