The following torsional parameters are read in (* for 4-membered ring) atom type nos. v1 v2 v3 1 2 31 61 0.000 -2.950 0.000 5 2 31 61 0.000 -2.950 0.000 61 31 35 1 0.000 -1.000 0.000 61 31 58 1 0.000 1.000 0.000 The following stretching parameters are read in bond type k(s) l(0) l(t2) 31 - 61 3.000 2.7000 0.0000 atom # 1 mmtype 61 charge: -0.154 atom # 2 mmtype 31 charge: 0.678 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 14 charge: -0.154 atom # 5 mmtype 14 charge: -0.154 atom # 6 mmtype 61 charge: -0.154 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 2.320 0.4240 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 61 0.350 95.000 0 14 31 61 0.250 90.000 0 61 31 61 0.450 178.000 0 35 31 61 0.210 89.000 0 58 31 61 0.400 177.000 0 MMX Energy -6.90 STR 2.68 BND 3.25 S-B -0.33 TOR -11.91 VDW 0.74 DIP/CHRG -1.32 Dipole Moment 1.45 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 -8.7507 kcal/mol * * * * * Accumulated movement is 0.0224 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 -43.480 Strain Energy (energy+environment corrs.)= -10.971 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 -8.75 STR 0.42 BND 3.16 S-B 0.02 TOR -11.91 VDW 0.90 DIP/CHRG -1.34 Dipole Moment 1.32 Incomplete heat of formation -43.480 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 61 0.000 -2.950 0.000 5 2 31 61 0.000 -2.950 0.000 61 31 35 1 0.000 -1.000 0.000 61 31 58 1 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) 31 - 61 3.000 2.7000 0.0000 atom # 1 mmtype 61 charge: -0.154 atom # 2 mmtype 31 charge: 0.667 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 14 charge: -0.154 atom # 6 mmtype 61 charge: -0.154 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 2.320 0.4240 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 61 0.350 95.000 0 14 31 61 0.250 90.000 0 61 31 61 0.450 178.000 0 35 31 61 0.210 89.000 0 58 31 61 0.400 177.000 0 MMX Energy -3.57 STR 2.65 BND 4.26 S-B -0.28 TOR -13.74 VDW 0.96 DIP/CHRG 2.57 Dipole Moment 1.04 Heat of Formation -43.480 kcal/mole; Strain Energy -10.971 start CAT - 1E Np 0 * * * * * Energy is minimized within 0.0057 kcal * * * * * * * * * * MM2 energy is -4.9951 kcal/mol * * * * * Accumulated movement is 0.0107 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 -80.232 Strain Energy (energy+environment corrs.)= -10.095 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 -5.00 STR 1.07 BND 4.24 S-B -0.10 TOR -13.74 VDW 0.93 DIP/CHRG 2.60 Dipole Moment 1.01 Incomplete heat of formation -80.232 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 61 0.000 -2.950 0.000 5 2 31 61 0.000 -2.950 0.000 61 31 35 1 0.000 -1.000 0.000 61 31 58 1 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) 31 - 61 3.000 2.7000 0.0000 atom # 1 mmtype 61 charge: -0.154 atom # 2 mmtype 31 charge: 0.667 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 14 charge: -0.154 atom # 5 mmtype 14 charge: -0.154 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 2.320 0.4240 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 61 0.350 95.000 0 14 31 61 0.250 90.000 0 61 31 61 0.450 178.000 0 35 31 61 0.210 89.000 0 58 31 61 0.400 177.000 0 MMX Energy 1.89 STR 3.27 BND 4.57 S-B -0.38 TOR -7.13 VDW -0.92 DIP/CHRG 2.48 Dipole Moment 1.72 Heat of Formation -80.232 kcal/mole; Strain Energy -10.095 start CAT - 1A Np 0 * * * * * Energy is minimized within 0.0057 kcal * * * * * * * * * * MM2 energy is 0.5468 kcal/mol * * * * * Accumulated movement is 0.0091 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 -74.690 Strain Energy (energy+environment corrs.)= -4.553 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 0.55 STR 1.28 BND 4.65 S-B -0.15 TOR -7.11 VDW -0.63 DIP/CHRG 2.51 Dipole Moment 1.69 Incomplete heat of formation -74.690 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 61 0.000 -2.950 0.000 5 2 31 61 0.000 -2.950 0.000 61 31 35 1 0.000 -1.000 0.000 61 31 58 1 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) 31 - 61 3.000 2.7000 0.0000 atom # 1 mmtype 61 charge: -0.154 atom # 2 mmtype 31 charge: 0.656 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: -0.154 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 2.320 0.4240 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 61 0.350 95.000 0 14 31 61 0.250 90.000 0 61 31 61 0.450 178.000 0 35 31 61 0.210 89.000 0 58 31 61 0.400 177.000 0 MMX Energy 4.47 STR 2.96 BND 6.70 S-B -0.48 TOR -15.40 VDW 4.25 DIP/CHRG 6.44 Dipole Moment 1.28 Heat of Formation -74.690 kcal/mole; Strain Energy -4.553 start CAT - 2EE Np 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 3.5385 kcal/mol * * * * * Accumulated movement is 0.0052 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 -112.207 Strain Energy (energy+environment corrs.)= -4.442 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 3.54 STR 1.90 BND 6.69 S-B -0.32 TOR -15.41 VDW 4.20 DIP/CHRG 6.47 Dipole Moment 1.21 Incomplete heat of formation -112.207 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 61 0.000 -2.950 0.000 5 2 31 61 0.000 -2.950 0.000 61 31 35 1 0.000 -1.000 0.000 61 31 58 1 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) 31 - 61 3.000 2.7000 0.0000 atom # 1 mmtype 61 charge: -0.154 atom # 2 mmtype 31 charge: 0.656 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 14 charge: -0.154 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 2.320 0.4240 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 61 0.350 95.000 0 14 31 61 0.250 90.000 0 61 31 61 0.450 178.000 0 35 31 61 0.210 89.000 0 58 31 61 0.400 177.000 0 MMX Energy 5.87 STR 3.13 BND 6.49 S-B -0.49 TOR -8.70 VDW -0.86 DIP/CHRG 6.29 Dipole Moment 2.01 Heat of Formation -112.207 kcal/mole; Strain Energy -4.442 start CAT - 2AE Np 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 4.9562 kcal/mol * * * * * Accumulated movement is 0.0044 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 -110.789 Strain Energy (energy+environment corrs.)= -3.024 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 4.96 STR 1.83 BND 6.55 S-B -0.29 TOR -8.67 VDW -0.81 DIP/CHRG 6.34 Dipole Moment 1.96 Incomplete heat of formation -110.789 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 61 0.000 -2.950 0.000 5 2 31 61 0.000 -2.950 0.000 61 31 35 1 0.000 -1.000 0.000 61 31 58 1 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) 31 - 61 3.000 2.7000 0.0000 atom # 1 mmtype 58 charge: -0.050 atom # 2 mmtype 31 charge: 0.656 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 14 charge: -0.154 atom # 5 mmtype 14 charge: -0.154 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 2.320 0.4240 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 61 0.350 95.000 0 14 31 61 0.250 90.000 0 61 31 61 0.450 178.000 0 35 31 61 0.210 89.000 0 58 31 61 0.400 177.000 0 MMX Energy 14.34 STR 4.44 BND 5.82 S-B -0.23 TOR -2.54 VDW 0.56 DIP/CHRG 6.29 Dipole Moment 0.29 Heat of Formation -110.789 kcal/mole; Strain Energy -3.024 start CAT - 2AA Np 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 13.5546 kcal/mol * * * * * Accumulated movement is 0.0073 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 -102.190 Strain Energy (energy+environment corrs.)= 5.575 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 13.55 STR 2.77 BND 5.95 S-B -0.33 TOR -2.52 VDW 1.34 DIP/CHRG 6.34 Dipole Moment 0.30 Incomplete heat of formation -102.190 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 61 0.000 -2.950 0.000 5 2 31 61 0.000 -2.950 0.000 61 31 35 1 0.000 -1.000 0.000 61 31 58 1 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) 31 - 61 3.000 2.7000 0.0000 atom # 1 mmtype 61 charge: -0.154 atom # 2 mmtype 31 charge: 0.645 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 2.320 0.4240 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 61 0.350 95.000 0 14 31 61 0.250 90.000 0 61 31 61 0.450 178.000 0 35 31 61 0.210 89.000 0 58 31 61 0.400 177.000 0 MMX Energy 12.64 STR 3.14 BND 7.98 S-B -0.52 TOR -9.94 VDW 1.55 DIP/CHRG 10.42 Dipole Moment 2.35 Heat of Formation -102.190 kcal/mole; Strain Energy 5.575 start CAT - 3A Np 0 * * * * * Energy is minimized within 0.0111 kcal * * * * * * * * * * MM2 energy is 12.1572 kcal/mol * * * * * Accumulated movement is 0.0038 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 -144.096 Strain Energy (energy+environment corrs.)= 1.297 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 12.16 STR 2.57 BND 7.98 S-B -0.45 TOR -9.93 VDW 1.52 DIP/CHRG 10.47 Dipole Moment 2.33 Incomplete heat of formation -144.096 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 61 0.000 -2.950 0.000 5 2 31 61 0.000 -2.950 0.000 61 31 35 1 0.000 -1.000 0.000 61 31 58 1 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) 31 - 61 3.000 2.7000 0.0000 atom # 1 mmtype 58 charge: -0.050 atom # 2 mmtype 31 charge: 0.645 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 14 charge: -0.154 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 2.320 0.4240 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 61 0.350 95.000 0 14 31 61 0.250 90.000 0 61 31 61 0.450 178.000 0 35 31 61 0.210 89.000 0 58 31 61 0.400 177.000 0 MMX Energy 13.35 STR 3.58 BND 7.18 S-B -0.45 TOR -4.02 VDW -3.24 DIP/CHRG 10.31 Dipole Moment 1.65 Heat of Formation -144.096 kcal/mole; Strain Energy 1.297 start CAT - 3E Np 0 * * * * * Energy is minimized within 0.0111 kcal * * * * * * * * * * MM2 energy is 12.9317 kcal/mol * * * * * Accumulated movement is 0.0049 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 -143.321 Strain Energy (energy+environment corrs.)= 2.072 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 12.93 STR 2.78 BND 7.19 S-B -0.50 TOR -3.97 VDW -2.93 DIP/CHRG 10.35 Dipole Moment 1.64 Incomplete heat of formation -143.321 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 61 0.000 -2.950 0.000 5 2 31 61 0.000 -2.950 0.000 61 31 35 1 0.000 -1.000 0.000 61 31 58 1 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) 31 - 61 3.000 2.7000 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 2.320 0.4240 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 61 0.350 95.000 0 14 31 61 0.250 90.000 0 61 31 61 0.450 178.000 0 35 31 61 0.210 89.000 0 58 31 61 0.400 177.000 0 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 -143.321 kcal/mole; Strain Energy 2.072 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