| Chapter 29. Intrinsic Reaction Coordinate (IRC) Calculation | ||
|---|---|---|
|
Part II. AMPAC™ 10 Examples |  |
| Chapter 29. Intrinsic Reaction Coordinate (IRC) Calculation | ||
|---|---|---|
|
|
Part II. AMPAC™ 10 Examples | |
Table of Contents
Intrinsic Reaction Coordinate starts with a transition state and identifies a complete reaction pathway including geometries of the starting and ending points. (In this sense, IRC performs essentially the opposite function as CHN as described previously). The theory and rationale behind the Intrinsic Reaction Coordinate is discussed in detail in the section called “Intrinsic Reaction Coordinate (IRC)”. It performs the same general function as PATH, but works in Cartesian coordinates and will compute the properties of points along the reaction pathway. We have chosen the 1,3 pericyclic addition (Fulminic Acid + Ethyne → Isoxazole) as our example.
am1 rhf singlet irc=0.2 t=auto t.v.=1 gradients hmin=0.00001 thermo(298,298,0) 
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 1.946000 1 0.000000 0 0.000000 0 1 0 0
C 1.229370 1 107.339845 1 0.000000 0 2 1 0
O 2.313129 1 99.348163 1 0.037655 1 3 2 1
N 1.254146 1 107.666344 1 -0.052741 1 1 2 3
H 1.076346 1 111.810298 1 179.948398 1 1 2 3
H 1.071090 1 97.176105 1 179.963434 1 2 1 5
H 1.064463 1 178.189636 1 1.192753 1 3 2 1
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
|
The keyword IRC=0.2 means that properties along the intrinsic reaction coordinate every 0.2 Angstroms. T.V.=1 computes the normal modes at the transition state and then follows the first transition vector in both directions. Thermodynamic properties will computed at each point along the intrinsic reaction coordinate. THERMO(298,298,0) specfies that the thermodynamic properties will only be calculated at 298 K. |
Timestamp: 2011-08-31-12-44-54-00000017CC-win64
User Info: John Millam, Nahum,
SUMMARY OF AM1 CALCULATION
Aug-31-2011
AMPAC Version 10.0.1
Presented by:
Semichem, Inc.
www.semichem.com
FORMULA: C3H3N1O1
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 42.928410 kcal
= 179.655396 kJ
ELECTRONIC ENERGY = -2882.568977 eV
CORE-CORE REPULSION = 1932.794871 eV
TOTAL ENERGY = -949.774106 eV
GRADIENT NORM = 0.440348
RMS GRADIENT NORM = 0.089886
UNSTABLE MODE(S) = 1 ( ESTIMATE )
FOR REACTION COORDINATE = -0.930005 angstroms or radians
IONIZATION POTENTIAL = 10.466221 eV
HOMO-LUMO GAP = 10.640945 eV
DIPOLE = 2.687877 debyes
MOLECULAR WEIGHT = 69.062800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 23
COMPUTATION TIME = 1.93 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C -0.597982 1 -1.024995 1 -0.000532 1 0 0 0 -0.1647
C 0.859733 1 -0.910673 1 -0.000674 1 0 0 0 -0.2328
C 1.087477 1 0.448956 1 0.000026 1 0 0 0 -0.0819
O -0.164750 1 1.098636 1 0.000551 1 0 0 0 -0.0659
N -1.135988 1 0.204315 1 0.000205 1 0 0 0 -0.0212
H -1.187750 1 -1.942481 1 -0.000943 1 0 0 0 0.1899
H 1.568275 1 -1.730982 1 -0.001215 1 0 0 0 0.1759
H 1.947196 1 1.109755 1 0.000262 1 0 0 0 0.2009
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
========
Timestamp: 2011-08-31-12-44-54-00000017CC-win64
User Info: John Millam, Nahum,
SUMMARY OF AM1 CALCULATION
Aug-31-2011
AMPAC Version 10.0.1
Presented by:
Semichem, Inc.
www.semichem.com
FORMULA: C3H3N1O1
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 117.143811 kcal 
= 490.246850 kJ
ELECTRONIC ENERGY = -2752.950611 eV
CORE-CORE REPULSION = 1806.394726 eV
TOTAL ENERGY = -946.555885 eV
GRADIENT NORM = 0.000390
RMS GRADIENT NORM = 0.000080
UNSTABLE MODE(S) = 1 ( ACCURATE )
FOR REACTION COORDINATE = 0.000000 angstroms or radians
IONIZATION POTENTIAL = 9.738486 eV
HOMO-LUMO GAP = 9.110038 eV
DIPOLE = 3.084777 debyes
MOLECULAR WEIGHT = 69.062800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 23
COMPUTATION TIME = 2.00 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C -0.782850 1 -0.961074 1 -0.000471 1 0 0 0 -0.2062
C 1.163231 1 -0.960919 1 -0.000744 1 0 0 0 -0.2413
C 1.529695 1 0.212591 1 -0.000163 1 0 0 0 -0.0880
O -0.536790 1 1.251337 1 0.000685 1 0 0 0 -0.3246
N -1.163249 1 0.233949 1 0.000225 1 0 0 0 0.1830
H -1.182842 1 -1.960286 1 -0.000953 1 0 0 0 0.2133
H 1.297109 1 -2.023643 1 -0.001335 1 0 0 0 0.2241
H 1.814505 1 1.238182 1 0.000350 1 0 0 0 0.2399
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
========
Timestamp: 2011-08-31-12-44-54-00000017CC-win64
User Info: John Millam, Nahum,
SUMMARY OF AM1 CALCULATION
Aug-31-2011
AMPAC Version 10.0.1
Presented by:
Semichem, Inc.
www.semichem.com
FORMULA: C3H3N1O1
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 93.829438 kcal 
= 392.676198 kJ
ELECTRONIC ENERGY = -2503.665059 eV
CORE-CORE REPULSION = 1556.098187 eV
TOTAL ENERGY = -947.566872 eV
GRADIENT NORM = 0.490144
RMS GRADIENT NORM = 0.100050
FOR REACTION COORDINATE = 2.564088 angstroms or radians
IONIZATION POTENTIAL = 10.637502 eV
HOMO-LUMO GAP = 11.676881 eV
DIPOLE = 3.276322 debyes
MOLECULAR WEIGHT = 69.062800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 23
COMPUTATION TIME = 2.15 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C -2.050122 1 -0.711476 1 -0.000160 1 0 0 0 -0.3020
C 2.715527 1 -1.078311 1 -0.001024 1 0 0 0 -0.2380
C 2.038821 1 -0.092396 1 -0.000398 1 0 0 0 -0.2131
O -0.881647 1 1.326092 1 0.000774 1 0 0 0 -0.3311
N -1.468413 1 0.300829 1 0.000304 1 0 0 0 0.3247
H -2.571321 1 -1.635655 1 -0.000584 1 0 0 0 0.3100
H 3.319663 1 -1.949454 1 -0.001577 1 0 0 0 0.2148
H 1.431767 1 0.782303 1 0.000157 1 0 0 0 0.2348
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-44-54-00000017CC-win64
User Info: John Millam, Nahum,
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 10.0.1
* Presented by:
*
* Semichem, Inc.
* www.semichem.com
*
* AM1 - THE AM1 HAMILTONIAN TO BE USED
* RHF - RESTRICTED HARTREE-FOCK CALCULATION
* IRC - FOLLOW IRC, COMPUTING TRANSVERSE HESSIAN
* T.V.= - TRANSITION VECTOR 1 WILL BE USED FOR PATH
* THERMO - THERMODYNAMIC QUANTITIES TO BE CALCULATED
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* GRADIENTS- ALL GRADIENTS TO BE PRINTED
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
*******************************************************************************
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.94600 * 1
3 C 1.22937 * 107.33984 * 2 1
4 O 2.31313 * 99.34816 * 0.03766 * 3 2 1
5 N 1.25415 * 107.66634 * -0.05274 * 1 2 3
6 H 1.07635 * 111.81030 * 179.94840 * 1 2 3
7 H 1.07109 * 97.17611 * 179.96343 * 2 1 5
8 H 1.06446 * 178.18964 * 1.19275 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
Cs 0.10000000
SINGLET STATE CALCULATION
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 13
** REFERENCES TO PARAMETERS **
H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
N (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
O (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
CARTESIAN COORDINATES
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 C 1.94600000 0.00000000 0.00000000
3 C 2.31239992 1.17349976 0.00000000
4 O 0.24569964 2.21239989 0.00150001
5 N -0.38059996 1.19499985 0.00110000
6 H -0.39989990 -0.99929974 -0.00089999
7 H 2.07979999 -1.06269999 -0.00030001
8 H 2.59739999 2.19910005 0.00070000
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000014508
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00002156 0.00000000 0.00000000
===========================================================================
OPTION "T.V.= 1" IS ON...
NOW TO LOCATE A STATIONARY POINT BY "LTRD"
===========================================================================
GRADIENT MINIMIZATION BY QUADRATIC & RELAXATION METHOD
24 OPTIMIZED VARIABLES, GRADIENT (COMPONENT) < 1.0D-01 CYCLES < 10
LTRD CYCLE 2 ENERGY 1.17143811D+02 RMS-G 7.96D-05 MAX-G 2.38D-04 INDEX: 1
FIRST EIGENVALUES : -4.57D+02 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 9.86D+00 3.28D+01 4.91D+01 9.42D+01 1.07D+02 1.28D+02 1.59D+02
2.82D+02 3.35D+02 3.36D+02 5.47D+02 7.94D+02 1.17D+03 1.80D+03 3.60D+03
5.11D+03 5.32D+03
ROUND-OFF STD DEV.: 3.54D-02 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 4.93D-03 1.64D-02 2.45D-02 3.54D-02 3.54D-02 3.54D-02 3.54D-02
3.54D-02 3.54D-02 3.54D-02 3.54D-02 3.54D-02 3.54D-02 3.54D-02 6.05D-02
6.37D-02 6.62D-02
COORD -7.8285D-01 -9.6107D-01 -4.7145D-04 1.1632D+00 -9.6092D-01 -7.4359D-04
1.5297D+00 2.1259D-01 -1.6297D-04 -5.3679D-01 1.2513D+00 6.8496D-04
-1.1632D+00 2.3395D-01 2.2508D-04 -1.1828D+00 -1.9603D+00 -9.5342D-04
1.2971D+00 -2.0236D+00 -1.3345D-03 1.8145D+00 1.2382D+00 3.4959D-04
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.94608 * 1
3 C 1.22940 * 107.34715 * 2 1
4 O 2.31287 * 99.34439 * -0.00001 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00001 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99999 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99999 * 2 1 5
8 H 1.06440 * 178.17752 * 0.00030 * 3 2 1
TIME CONSUMPTION IN "LTRD": 0.25 SECONDS
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 10.0.1
Aug-31-2011
FINAL HEAT OF FORMATION = 117.143811 kcal
= 490.246850 kJ
ELECTRONIC ENERGY = -2752.950611 eV
CORE-CORE REPULSION = 1806.394726 eV
TOTAL ENERGY = -946.555885 eV
GRADIENT NORM = 0.000390
RMS GRADIENT NORM = 0.000080
UNSTABLE MODE(S) = 1 ( ACCURATE )
IONIZATION POTENTIAL = 9.738486 eV
HOMO-LUMO GAP = 9.110038 eV
MOLECULAR WEIGHT = 69.062800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 23
SCF CALCULATIONS = 74
COMPUTATION TIME = 0.25 SECONDS
FINAL GEOMETRY AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN x -0.782850 0.000043 kcal/angstrom
2 1 C CARTESIAN y -0.961074 -0.000079 kcal/angstrom
3 1 C CARTESIAN z -0.000471 -0.000004 kcal/angstrom
4 2 C CARTESIAN x 1.163231 -0.000067 kcal/angstrom
5 2 C CARTESIAN y -0.960919 -0.000225 kcal/angstrom
6 2 C CARTESIAN z -0.000744 0.000002 kcal/angstrom
7 3 C CARTESIAN x 1.529695 0.000048 kcal/angstrom
8 3 C CARTESIAN y 0.212591 0.000239 kcal/angstrom
9 3 C CARTESIAN z -0.000163 -0.000007 kcal/angstrom
10 4 O CARTESIAN x -0.536790 0.000015 kcal/angstrom
11 4 O CARTESIAN y 1.251337 0.000007 kcal/angstrom
12 4 O CARTESIAN z 0.000685 -0.000016 kcal/angstrom
13 5 N CARTESIAN x -1.163249 -0.000042 kcal/angstrom
14 5 N CARTESIAN y 0.233949 0.000139 kcal/angstrom
15 5 N CARTESIAN z 0.000225 0.000020 kcal/angstrom
16 6 H CARTESIAN x -1.182842 -0.000017 kcal/angstrom
17 6 H CARTESIAN y -1.960286 -0.000076 kcal/angstrom
18 6 H CARTESIAN z -0.000953 -0.000003 kcal/angstrom
19 7 H CARTESIAN x 1.297109 0.000001 kcal/angstrom
20 7 H CARTESIAN y -2.023643 -0.000028 kcal/angstrom
21 7 H CARTESIAN z -0.001335 0.000000 kcal/angstrom
22 8 H CARTESIAN x 1.814505 0.000019 kcal/angstrom
23 8 H CARTESIAN y 1.238182 0.000024 kcal/angstrom
24 8 H CARTESIAN z 0.000350 0.000008 kcal/angstrom
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.94608 * 1
3 C 1.22940 * 107.34715 * 2 1
4 O 2.31287 * 99.34439 * -0.00001 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00001 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99999 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99999 * 2 1 5
8 H 1.06440 * 178.17752 * 0.00030 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
Cs 0.10000000
RHF EIGENVALUES
-40.89460 -33.94094 -31.88560 -22.55935 -21.13160 -17.47366
-16.72952 -16.32089 -15.69646 -11.83004 -11.73863 -9.82527
-9.73849 -0.62845 1.21577 1.60110 2.10865 2.90326
3.28167 4.69084 5.13696 6.05238 8.08193
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM CHARGE ATOM ELECTRON DENSITY
1 C -0.2062 4.2062
2 C -0.2413 4.2413
3 C -0.0880 4.0880
4 O -0.3246 6.3246
5 N 0.1830 4.8170
6 H 0.2133 0.7867
7 H 0.2241 0.7759
8 H 0.2399 0.7601
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 0.870 -2.529 -0.001 2.674
HYBRID 0.158 -0.380 0.000 0.411
SUM 1.027 -2.909 -0.002 3.085
CARTESIAN COORDINATES
ATOM X Y Z
1 C -0.78284971 -0.96107360 -0.00047145
2 C 1.16323067 -0.96091866 -0.00074359
3 C 1.52969545 0.21259104 -0.00016297
4 O -0.53679040 1.25133676 0.00068496
5 N -1.16324872 0.23394874 0.00022508
6 H -1.18284219 -1.96028596 -0.00095342
7 H 1.29710865 -2.02364348 -0.00133455
8 H 1.81450487 1.23818243 0.00034959
ATOMIC ORBITAL ELECTRON POPULATIONS
1.38878 0.67903 0.92752 1.21088 1.26062 1.00505
0.96396 1.01170 1.28479 0.84954 0.96262 0.99109
1.93357 1.45339 1.20538 1.73230 1.58504 1.19716
0.98076 1.05403 0.78675 0.77592 0.76013
===========================================================================
NOW TO FOLLOW IRC FROM 1ST SIDE OF NORMAL MODE 1 
===========================================================================
REACTION PATH...VERSION 1.3 (NOVEMBER 2006) 
MIN/MAX STEPS : 0.00001 0.02400 WITH REQUIRED ACCURACY :0.000004
MAX ITERATIONS= 2220 PRINTOUT LEVEL = 0
CONV. THRESHOLD ON RMS-G = 1.0D-01
STANDARD DEVIATION ON GRADIENT 5.0D-06 0.0D+00 0.0D+00
STARTING POINT ENERGY= 1.1714D+02, RMS-G = 7.962D-05
SCREENING STEP FOR IRC = 0.200 ANGSTROMS
WEIGHTS 2.397 2.397 2.397 2.397 2.397 2.397 2.397 2.397
2.397 3.193 3.193 3.193 2.795 2.795 2.795 0.201 0.201 0.201
0.201 0.201 0.201 0.201 0.201 0.201
IRC LENGTH= 0.0000 ANGSTROMS. ENERGY= 117.1438 KCAL/MOLE.
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.94608 * 1
3 C 1.22940 * 107.34715 * 2 1
4 O 2.31287 * 99.34439 * -0.00001 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00001 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99999 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99999 * 2 1 5
8 H 1.06440 * 178.17752 * 0.00030 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.20588D-01 1.92610D-01 3.22491D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : -682.113 0.000 0.000 0.000 0.000 0.000 0.000 204.527
ERROR : 0.081 0.000 0.000 0.000 0.000 0.000 0.000 0.135
FREQ : 207.560 469.276 480.277 665.103 690.215 785.667 823.913 881.678
ERROR : 0.140 0.209 0.065 0.258 0.067 0.095 0.234 0.340
FREQ : 932.147 1021.970 1619.987 2013.395 2043.938 3291.028 3355.547 3408.912
ERROR : 0.458 0.222 0.034 0.047 0.034 0.091 0.087 0.111
ZERO POINT ENERGY: 32.72 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
100% ( -682.1)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 204.527
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.134
FREQ : 207.560 469.276 480.277 665.103 690.215 785.667 823.913 881.678
ERROR : 0.140 0.209 0.065 0.258 0.068 0.095 0.229 0.340
FREQ : 932.147 1021.970 1619.987 2013.395 2043.938 3291.028 3355.547 3408.912
ERROR : 0.449 0.220 0.034 0.047 0.034 0.091 0.087 0.112
ZERO POINT ENERGY: 32.72 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.3630D+01 1336.26447 10.70979 7.04604
ROT. 0.6106D+05 888.30522 2.98089 24.87958
INT. 0.2216D+06 2224.56969 13.69068 31.92562
TRA. 0.5549D+27 1480.50870 4.96815 38.61362
TOT. 3705.07839 18.65883 70.53924
ORIENTED MODE -0.5723 -0.0102 0.0001 0.5934 -0.0366 -0.0001 0.2008 -0.0714
-0.0001 -0.1906 0.1016 0.0001 0.0809 -0.0018 0.0000 -0.1963 -0.1202 0.0000
-0.3315 -0.0988 0.0000 -0.2151 0.0385 0.0000
CRUDE MOVE ALONG THE (T.V.) MODE:
LENGTH= 0.0000 E= 1.1714D+02 RMS-G= 0.0001 (TV,G) COSINE= -0.15 +- 0.282
LENGTH= 0.0040 E= 1.1714D+02 RMS-G= 0.3473 (TV,G) COSINE= -0.90 +- 0.000
START EULER-CAUCHY PREDICTOR-CORRECTOR AT ITERATION 1
WITH ENERGY= 1.17140742D+02 RMS-G= 3.4727D-01 AND LENGTH= 0.004000
START EXPONENTIAL PREDICTOR-CORRECTOR AT ITERATION 2
WITH ENERGY= 1.17140718D+02 RMS-G= 3.4859D-01 AND LENGTH= 0.004015
IRC LENGTH= 0.4046 ANGSTROMS. ENERGY= 105.0884 KCAL/MOLE.
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 2.38595 * 1
3 C 1.20003 * 101.76627 * 2 1
4 O 2.52367 * 104.03046 * -0.00001 * 3 2 1
5 N 1.19481 * 95.50532 * 0.00001 * 1 2 3
6 H 1.06619 * 108.01793 * -179.99999 * 1 2 3
7 H 1.06056 * 83.04115 * -179.99999 * 2 1 5
8 H 1.06260 * 177.06471 * -0.00001 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.06529D-01 1.63843D-01 3.04534D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 44.310 161.532
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 1.196 0.391
FREQ : 276.711 365.059 390.443 508.657 638.417 771.836 796.732 818.250
ERROR : 0.124 0.268 0.094 0.049 0.275 0.156 0.123 0.211
FREQ : 916.693 943.374 1619.014 2156.271 2355.866 3367.249 3413.002 3466.990
ERROR : 0.354 0.201 0.033 0.085 0.021 0.141 0.143 0.204
ZERO POINT ENERGY: 32.88 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
76% ( 276.7) 16% ( 365.1) 4% ( 161.5) 1% ( 771.8)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 22.663 44.310
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.015 1.196
FREQ : 168.897 351.813 390.443 507.075 638.417 766.746 796.732 817.851
ERROR : 0.435 0.272 0.094 0.047 0.275 0.160 0.123 0.206
FREQ : 916.693 940.789 1619.014 2156.268 2355.857 3364.739 3412.966 3466.990
ERROR : 0.354 0.177 0.032 0.085 0.021 0.141 0.143 0.204
ZERO POINT ENERGY: 32.50 kcal/mole, ERROR: 0.002
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1627D+03 2338.81217 14.05770 17.96705
ROT. 0.7248D+05 888.30522 2.98089 25.22041
INT. 0.1179D+08 3227.11739 17.03859 43.18746
TRA. 0.5549D+27 1480.50870 4.96815 38.61362
TOT. 4707.62609 22.00674 81.80109
IRC LENGTH= 0.8011 ANGSTROMS. ENERGY= 98.1294 KCAL/MOLE.
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 2.79364 * 1
3 C 1.19643 * 99.78261 * 2 1
4 O 2.84193 * 103.71316 * -0.00001 * 3 2 1
5 N 1.17046 * 84.53392 * 0.00001 * 1 2 3
6 H 1.06071 * 103.68165 * -179.99999 * 1 2 3
7 H 1.05981 * 81.29772 * -179.99999 * 2 1 5
8 H 1.06231 * 177.42646 * -0.00001 * 3 2 1
MOMENTS OF INERTIA (CM-1): 9.17080D-02 1.33143D-01 2.94687D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 44.815 71.696
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.835 0.721
FREQ : 107.141 165.358 309.331 339.113 654.431 660.943 795.358 805.263
ERROR : 0.730 0.169 0.099 0.092 0.173 0.184 0.171 0.119
FREQ : 918.505 928.852 1588.955 2176.567 2542.206 3412.336 3418.173 3473.707
ERROR : 0.191 0.345 0.031 0.085 0.022 0.103 0.112 0.201
ZERO POINT ENERGY: 32.03 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
85% ( 165.4) 9% ( 107.1) 3% ( 918.5) 1% ( 339.1)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 16.253 44.815
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.017 0.835
FREQ : 71.721 114.033 309.331 337.250 654.431 660.860 795.112 805.263
ERROR : 0.774 0.670 0.099 0.084 0.173 0.151 0.171 0.119
FREQ : 904.446 928.852 1588.954 2176.566 2542.206 3412.294 3417.937 3473.707
ERROR : 0.160 0.345 0.031 0.085 0.022 0.104 0.114 0.201
ZERO POINT ENERGY: 31.80 kcal/mole, ERROR: 0.002
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1028D+04 2859.19912 15.26852 23.37611
ROT. 0.8809D+05 888.30522 2.98089 25.60809
INT. 0.9052D+08 3747.50434 18.24941 48.98420
TRA. 0.5549D+27 1480.50870 4.96815 38.61362
TOT. 5228.01304 23.21756 87.59782
IRC LENGTH= 1.1995 ANGSTROMS. ENERGY= 95.8633 KCAL/MOLE.
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 3.27559 * 1
3 C 1.19580 * 91.95851 * 2 1
4 O 3.10837 * 109.08376 * -0.00001 * 3 2 1
5 N 1.16794 * 79.37496 * 0.00001 * 1 2 3
6 H 1.06025 * 99.31922 * -179.99999 * 1 2 3
7 H 1.06000 * 89.13591 * -179.99999 * 2 1 5
8 H 1.06248 * 178.22412 * -0.00001 * 3 2 1
MOMENTS OF INERTIA (CM-1): 7.76551D-02 1.05397D-01 2.95026D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : -48.404 0.000 0.000 0.000 0.000 0.000 0.000 37.881
ERROR : 1.187 0.000 0.000 0.000 0.000 0.000 0.000 0.970
FREQ : 54.918 85.299 299.762 300.749 657.229 658.172 800.326 806.749
ERROR : 0.356 0.182 0.083 0.076 0.134 0.138 0.129 0.119
FREQ : 923.684 930.876 1586.298 2179.282 2562.522 3413.520 3419.040 3471.699
ERROR : 0.292 0.346 0.031 0.066 0.022 0.125 0.105 0.155
ZERO POINT ENERGY: 31.71 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
68% ( 85.3) 14% ( -48.4) 7% ( 54.9) 6% ( 800.3) 3% ( 923.7)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : -30.991 0.000 0.000 0.000 0.000 0.000 0.000 8.633
ERROR : 1.222 0.000 0.000 0.000 0.000 0.000 0.000 0.122
FREQ : 37.881 59.025 299.762 300.699 652.055 658.172 774.002 806.749
ERROR : 0.970 0.413 0.083 0.055 0.128 0.138 0.108 0.119
FREQ : 912.675 930.876 1586.243 2179.281 2562.522 3411.074 3418.907 3471.576
ERROR : 0.173 0.346 0.031 0.066 0.022 0.133 0.110 0.156
ZERO POINT ENERGY: 31.54 kcal/mole, ERROR: 0.002
TRANSVERSE MODE (CARTESIAN COORDS.) WITH FREQUENCY: -31.0 CM-1
-0.0181 -0.0021 0.0000 0.0953 -0.0014 0.0000 -0.1527 0.0210 0.0000 0.1306
-0.0369 0.0000 0.0501 -0.0191 0.0000 -0.0862 0.0127 0.0000 0.3194 -0.0173
-0.0001 -0.3918 0.0362 0.0001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1179D+04 2490.10055 13.45972 22.41059
ROT. 0.1075D+06 888.30522 2.98089 26.00442
INT. 0.1268D+09 3378.40577 16.44061 48.41501
TRA. 0.5549D+27 1480.50870 4.96815 38.61362
TOT. 4858.91447 21.40876 87.02863
IRC LENGTH= 1.5923 ANGSTROMS. ENERGY= 94.8474 KCAL/MOLE.
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 3.70042 * 1
3 C 1.19581 * 76.63847 * 2 1
4 O 3.14577 * 124.48099 * 0.00000 * 3 2 1
5 N 1.16778 * 77.46722 * 0.00000 * 1 2 3
6 H 1.06060 * 100.94446 * -180.00000 * 1 2 3
7 H 1.06014 * 104.14349 * -180.00000 * 2 1 5
8 H 1.06349 * 178.43963 * -0.00001 * 3 2 1
MOMENTS OF INERTIA (CM-1): 7.00282D-02 9.08211D-02 3.05876D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 46.485 52.790
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.787 0.614
FREQ : 58.399 86.546 298.968 302.126 660.343 660.487 808.198 809.645
ERROR : 0.299 0.157 0.080 0.071 0.135 0.127 0.122 0.117
FREQ : 933.077 934.299 1585.259 2178.851 2562.563 3406.391 3416.268 3468.373
ERROR : 0.287 0.335 0.030 0.074 0.022 0.123 0.108 0.168
ZERO POINT ENERGY: 31.83 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
45% ( 46.5) 33% ( 58.4) 17% ( 808.2) 2% ( 660.5) 2% ( 86.5)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 3.433 52.789
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.063 0.614
FREQ : 53.699 85.988 298.968 302.115 647.494 660.343 739.268 809.645
ERROR : 0.304 0.190 0.080 0.033 0.113 0.135 0.068 0.117
FREQ : 930.665 934.299 1585.162 2178.841 2562.563 3399.513 3416.172 3467.743
ERROR : 0.086 0.335 0.030 0.074 0.022 0.127 0.111 0.171
ZERO POINT ENERGY: 31.62 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.6970D+04 2966.88780 15.44885 27.54208
ROT. 0.1198D+06 888.30522 2.98089 26.21915
INT. 0.8351D+09 3855.19302 18.42974 53.76122
TRA. 0.5549D+27 1480.50870 4.96815 38.61362
TOT. 5335.70172 23.39789 92.37485
IRC LENGTH= 1.9859 ANGSTROMS. ENERGY= 94.2536 KCAL/MOLE.
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 4.12540 * 1
3 C 1.19582 * 63.29441 * 2 1
4 O 3.17624 * 138.72262 * 0.00000 * 3 2 1
5 N 1.16759 * 73.89232 * 0.00000 * 1 2 3
6 H 1.06084 * 105.12016 * -180.00000 * 1 2 3
7 H 1.06019 * 117.16998 * -180.00000 * 2 1 5
8 H 1.06438 * 179.32146 * -0.00001 * 3 2 1
MOMENTS OF INERTIA (CM-1): 6.35520D-02 7.90714D-02 3.23799D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 39.072 59.160
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.747 0.515
FREQ : 66.064 143.547 297.979 302.081 661.440 661.976 811.440 819.035
ERROR : 0.230 0.112 0.081 0.072 0.136 0.127 0.115 0.109
FREQ : 936.009 952.418 1584.216 2178.356 2562.752 3398.308 3414.235 3466.175
ERROR : 0.321 0.285 0.033 0.079 0.024 0.145 0.129 0.173
ZERO POINT ENERGY: 31.95 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
80% ( 39.1) 6% ( 819.0) 6% ( 66.1) 5% ( 662.0) 1% ( 143.5)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 1.179 59.160
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.022 0.515
FREQ : 64.577 142.746 297.979 302.070 643.283 661.440 794.337 811.440
ERROR : 0.231 0.124 0.081 0.040 0.121 0.136 0.087 0.115
FREQ : 936.009 948.720 1584.042 2178.355 2562.677 3388.379 3413.540 3465.119
ERROR : 0.321 0.112 0.033 0.079 0.024 0.154 0.134 0.177
ZERO POINT ENERGY: 31.81 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1057D+05 2869.48733 15.27772 28.04322
ROT. 0.1310D+06 888.30522 2.98089 26.39665
INT. 0.1385D+10 3757.79255 18.25861 54.43986
TRA. 0.5549D+27 1480.50870 4.96815 38.61362
TOT. 5238.30125 23.22676 93.05348
IRC LENGTH= 2.3798 ANGSTROMS. ENERGY= 93.9350 KCAL/MOLE. 
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 4.57308 * 1
3 C 1.19581 * 54.73750 * 2 1
4 O 3.23024 * 147.06818 * 0.00000 * 3 2 1
5 N 1.16755 * 67.82904 * 0.00000 * 1 2 3
6 H 1.06097 * 111.59483 * -180.00000 * 1 2 3
7 H 1.06015 * 125.58271 * -180.00000 * 2 1 5
8 H 1.06462 * 179.62874 * 0.00000 * 3 2 1
MOMENTS OF INERTIA (CM-1): 5.72498D-02 6.85644D-02 3.46924D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1). 
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 26.677 63.034
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 1.104 0.472
FREQ : 68.477 143.158 297.425 301.042 661.894 662.653 811.947 819.791
ERROR : 0.211 0.126 0.082 0.073 0.137 0.128 0.113 0.103
FREQ : 936.715 953.952 1584.006 2178.329 2562.860 3395.741 3412.681 3465.913
ERROR : 0.314 0.278 0.032 0.083 0.023 0.138 0.124 0.179
ZERO POINT ENERGY: 31.94 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
87% ( 26.7) 7% ( 662.7) 4% ( 819.8)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 1.090 63.034
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.045 0.472
FREQ : 68.472 142.489 297.425 301.025 637.485 661.894 804.516 811.947
ERROR : 0.198 0.130 0.082 0.039 0.130 0.137 0.091 0.113
FREQ : 936.715 950.694 1583.232 2178.323 2562.646 3387.307 3411.024 3464.949
ERROR : 0.314 0.104 0.032 0.083 0.023 0.147 0.129 0.184
ZERO POINT ENERGY: 31.82 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES 
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1034D+05 2860.60397 15.26742 27.96850
ROT. 0.1432D+06 888.30522 2.98089 26.57354
INT. 0.1480D+10 3748.90919 18.24831 54.54205
TRA. 0.5549D+27 1480.50870 4.96815 38.61362
TOT. 5229.41789 23.21646 93.15567
WHAO ... CONVERGENCE ACHIEVED.
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 10.0.1
Aug-31-2011
FINAL HEAT OF FORMATION = 93.829438 kcal 
= 392.676198 kJ
ELECTRONIC ENERGY = -2503.665059 eV
CORE-CORE REPULSION = 1556.098187 eV
TOTAL ENERGY = -947.566872 eV
GRADIENT NORM = 0.490144
RMS GRADIENT NORM = 0.100050
UNSTABLE MODE(S) = 0 ( ESTIMATE )
IONIZATION POTENTIAL = 10.637502 eV
HOMO-LUMO GAP = 11.676881 eV
MOLECULAR WEIGHT = 69.062800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 23
SCF CALCULATIONS = 1476
COMPUTATION TIME = 1.29 SECONDS
FINAL GEOMETRY AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN x -2.050122 0.294513 kcal/angstrom
2 1 C CARTESIAN y -0.711476 -0.102539 kcal/angstrom
3 1 C CARTESIAN z -0.000160 -0.000096 kcal/angstrom
4 2 C CARTESIAN x 2.715527 -0.281017 kcal/angstrom
5 2 C CARTESIAN y -1.078311 -0.060984 kcal/angstrom
6 2 C CARTESIAN z -0.001024 0.000006 kcal/angstrom
7 3 C CARTESIAN x 2.038821 -0.110084 kcal/angstrom
8 3 C CARTESIAN y -0.092396 0.061408 kcal/angstrom
9 3 C CARTESIAN z -0.000398 0.000048 kcal/angstrom
10 4 O CARTESIAN x -0.881647 -0.057448 kcal/angstrom
11 4 O CARTESIAN y 1.326092 0.124278 kcal/angstrom
12 4 O CARTESIAN z 0.000774 0.000075 kcal/angstrom
13 5 N CARTESIAN x -1.468413 0.149112 kcal/angstrom
14 5 N CARTESIAN y 0.300829 -0.005522 kcal/angstrom
15 5 N CARTESIAN z 0.000304 -0.000024 kcal/angstrom
16 6 H CARTESIAN x -2.571321 0.037649 kcal/angstrom
17 6 H CARTESIAN y -1.635655 -0.016468 kcal/angstrom
18 6 H CARTESIAN z -0.000584 -0.000014 kcal/angstrom
19 7 H CARTESIAN x 3.319663 -0.035667 kcal/angstrom
20 7 H CARTESIAN y -1.949454 -0.014759 kcal/angstrom
21 7 H CARTESIAN z -0.001577 -0.000003 kcal/angstrom
22 8 H CARTESIAN x 1.431767 0.002943 kcal/angstrom
23 8 H CARTESIAN y 0.782303 0.014586 kcal/angstrom
24 8 H CARTESIAN z 0.000157 0.000007 kcal/angstrom
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 4.77975 * 1
3 C 1.19581 * 51.13365 * 2 1
4 O 3.24673 * 150.37081 * 0.00000 * 3 2 1
5 N 1.16754 * 64.51836 * 0.00000 * 1 2 3
6 H 1.06102 * 115.01958 * -180.00000 * 1 2 3
7 H 1.06013 * 129.14288 * -180.00000 * 2 1 5
8 H 1.06471 * 179.70349 * 0.00000 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
Cs 0.10000000
RHF EIGENVALUES
-41.60459 -35.39425 -32.85704 -22.49253 -20.44382 -18.67935
-17.77714 -17.76980 -15.20402 -11.34778 -11.33873 -10.63991
-10.63750 1.03938 1.04113 1.15559 2.19873 2.20864
3.80774 4.07830 5.35278 6.90497 8.16119
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM CHARGE ATOM ELECTRON DENSITY
1 C -0.3020 4.3020
2 C -0.2380 4.2380
3 C -0.2131 4.2131
4 O -0.3311 6.3311
5 N 0.3247 4.6753
6 H 0.3100 0.6900
7 H 0.2148 0.7852
8 H 0.2348 0.7652
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. -1.895 -2.845 -0.001 3.418
HYBRID 0.117 0.093 0.000 0.149
SUM -1.778 -2.752 -0.001 3.276
CARTESIAN COORDINATES
ATOM X Y Z
1 C -2.05012165 -0.71147619 -0.00015988
2 C 2.71552713 -1.07831103 -0.00102379
3 C 2.03882050 -0.09239618 -0.00039844
4 O -0.88164722 1.32609152 0.00077352
5 N -1.46841325 0.30082857 0.00030369
6 H -2.57132119 -1.63565504 -0.00058447
7 H 3.31966327 -1.94945424 -0.00157720
8 H 1.43176660 0.78230288 0.00015729
ATOMIC ORBITAL ELECTRON POPULATIONS
1.27370 1.02864 0.90905 1.09063 1.25995 0.99227
0.97552 1.01031 1.26766 0.98378 0.97196 0.98969
1.93785 1.54211 1.08643 1.76473 1.38154 1.10983
1.03929 1.14463 0.68998 0.78521 0.76523
===========================================================================
NOW TO FOLLOW IRC FROM 2ND SIDE OF NORMAL MODE 1 
===========================================================================
IRC LENGTH= 0.0000 ANGSTROMS. ENERGY= 117.1438 KCAL/MOLE.
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.94608 * 1
3 C 1.22940 * 107.34715 * 2 1
4 O 2.31287 * 99.34439 * -0.00001 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00001 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99999 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99999 * 2 1 5
8 H 1.06440 * 178.17752 * 0.00030 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.20588D-01 1.92610D-01 3.22491D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : -682.113 0.000 0.000 0.000 0.000 0.000 0.000 204.527
ERROR : 0.081 0.000 0.000 0.000 0.000 0.000 0.000 0.135
FREQ : 207.560 469.276 480.277 665.103 690.215 785.667 823.913 881.678
ERROR : 0.140 0.209 0.065 0.258 0.067 0.095 0.234 0.340
FREQ : 932.147 1021.970 1619.987 2013.395 2043.938 3291.028 3355.547 3408.912
ERROR : 0.458 0.222 0.034 0.047 0.034 0.091 0.087 0.111
ZERO POINT ENERGY: 32.72 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
100% ( -682.1)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 204.527
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.134
FREQ : 207.560 469.276 480.277 665.103 690.215 785.667 823.913 881.678
ERROR : 0.140 0.209 0.065 0.258 0.068 0.095 0.229 0.340
FREQ : 932.147 1021.970 1619.987 2013.395 2043.938 3291.028 3355.547 3408.912
ERROR : 0.449 0.220 0.034 0.047 0.034 0.091 0.087 0.112
ZERO POINT ENERGY: 32.72 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.3630D+01 1336.26447 10.70979 7.04604
ROT. 0.6106D+05 888.30522 2.98089 24.87958
INT. 0.2216D+06 2224.56969 13.69068 31.92562
TRA. 0.5549D+27 1480.50870 4.96815 38.61362
TOT. 3705.07839 18.65883 70.53924
ORIENTED MODE 0.5723 0.0102 -0.0001 -0.5934 0.0366 0.0001 -0.2008 0.0714
0.0001 0.1906 -0.1016 -0.0001 -0.0809 0.0018 0.0000 0.1963 0.1202 0.0000
0.3315 0.0988 0.0000 0.2151 -0.0385 0.0000
CRUDE MOVE ALONG THE (T.V.) MODE:
LENGTH= 0.0000 E= 1.1714D+02 RMS-G= 0.0001 (TV,G) COSINE= 0.15 +- 0.282
LENGTH= 0.0040 E= 1.1714D+02 RMS-G= 0.3531 (TV,G) COSINE= -0.90 +- 0.000
START EULER-CAUCHY PREDICTOR-CORRECTOR AT ITERATION 1
WITH ENERGY= 1.17140706D+02 RMS-G= 3.5310D-01 AND LENGTH= 0.004000
START EXPONENTIAL PREDICTOR-CORRECTOR AT ITERATION 2
WITH ENERGY= 1.17140682D+02 RMS-G= 3.5448D-01 AND LENGTH= 0.004016
IRC LENGTH= 0.3996 ANGSTROMS. ENERGY= 89.2690 KCAL/MOLE.
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.50656 * 1
3 C 1.30660 * 112.31689 * 2 1
4 O 2.05460 * 95.28787 * -0.00001 * 3 2 1
5 N 1.32888 * 115.90577 * 0.00001 * 1 2 3
6 H 1.09154 * 121.24042 * -179.99999 * 1 2 3
7 H 1.09513 * 116.53664 * -179.99999 * 2 1 5
8 H 1.06538 * 169.20104 * 179.99999 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.37180D-01 2.31970D-01 3.35705D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : -410.658 0.000 0.000 0.000 0.000 0.000 0.000 422.801
ERROR : 0.106 0.000 0.000 0.000 0.000 0.000 0.000 0.167
FREQ : 524.853 712.623 735.341 820.530 821.968 940.537 941.644 1085.115
ERROR : 0.098 0.088 0.099 0.148 0.279 0.105 0.040 0.295
FREQ : 1132.630 1204.968 1608.810 1719.155 1803.983 3209.048 3230.111 3372.342
ERROR : 0.056 0.117 0.020 0.020 0.022 0.080 0.077 0.053
ZERO POINT ENERGY: 34.71 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
89% ( -410.7) 4% ( 1132.6) 4% ( 1085.1) 1% ( 1205.0)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : -40.621 0.000 0.000 0.000 0.000 0.000 0.000 422.801
ERROR : 0.015 0.000 0.000 0.000 0.000 0.000 0.000 0.167
FREQ : 524.853 709.046 735.341 820.530 821.868 940.537 941.643 1048.269
ERROR : 0.098 0.078 0.099 0.148 0.287 0.105 0.038 0.159
FREQ : 1117.465 1200.317 1608.106 1718.790 1803.936 3204.871 3229.977 3372.306
ERROR : 0.134 0.132 0.019 0.020 0.022 0.068 0.076 0.049
ZERO POINT ENERGY: 34.61 kcal/mole, ERROR: 0.001
TRANSVERSE MODE (CARTESIAN COORDS.) WITH FREQUENCY: -40.6 CM-1
0.0288 -0.0218 0.0000 0.0292 -0.1066 -0.0001 0.1108 -0.1418 -0.0001 0.1274
-0.0264 0.0000 0.0885 0.0087 0.0000 -0.0195 0.0065 0.0000 -0.0337 -0.1402
-0.0001 0.1402 -0.1606 -0.0001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1431D+01 637.20876 7.21888 2.85098
ROT. 0.5113D+05 888.30522 2.98089 24.52683
INT. 0.7318D+05 1525.51398 10.19977 27.37781
TRA. 0.5549D+27 1480.50870 4.96815 38.61362
TOT. 3006.02268 15.16792 65.99143
IRC LENGTH= 0.8035 ANGSTROMS. ENERGY= 50.0468 KCAL/MOLE. 
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.47320 * 1
3 C 1.35793 * 105.23175 * 2 1
4 O 1.55724 * 104.98916 * 0.00000 * 3 2 1
5 N 1.33497 * 111.69036 * 0.00000 * 1 2 3
6 H 1.09093 * 125.08264 * -180.00000 * 1 2 3
7 H 1.08686 * 123.11945 * -180.00000 * 2 1 5
8 H 1.07871 * 142.82510 * 180.00000 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.53502D-01 2.90162D-01 3.25920D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1). 
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 540.817 588.547
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.233 0.038
FREQ : 588.922 846.617 872.425 901.109 958.634 969.087 1075.789 1112.523
ERROR : 0.109 0.100 0.118 0.037 0.113 0.043 0.255 0.301
FREQ : 1212.964 1340.871 1472.336 1663.795 1737.227 3237.563 3274.900 3309.841
ERROR : 0.093 0.034 0.025 0.021 0.015 0.059 0.088 0.055
ZERO POINT ENERGY: 36.73 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
94% ( 588.5) 1% ( 0.0) 1% ( 969.1)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 81.604 540.817
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.015 0.233
FREQ : 588.922 846.617 872.425 898.936 958.634 965.249 1074.438 1110.495
ERROR : 0.109 0.100 0.118 0.038 0.113 0.047 0.251 0.298
FREQ : 1210.119 1340.513 1472.154 1663.791 1737.180 3235.925 3274.384 3305.844
ERROR : 0.079 0.030 0.025 0.023 0.015 0.052 0.094 0.053
ZERO POINT ENERGY: 35.98 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES 
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.3815D+01 930.55428 7.68881 5.78326
ROT. 0.4386D+05 888.30522 2.98089 24.22212
INT. 0.1673D+06 1818.85950 10.66970 30.00538
TRA. 0.5549D+27 1480.50870 4.96815 38.61362
TOT. 3299.36820 15.63785 68.61900
WHAO ... CONVERGENCE ACHIEVED.
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 10.0.1
Aug-31-2011
FINAL HEAT OF FORMATION = 42.928410 kcal 
= 179.655396 kJ
ELECTRONIC ENERGY = -2882.568977 eV
CORE-CORE REPULSION = 1932.794871 eV
TOTAL ENERGY = -949.774106 eV
GRADIENT NORM = 0.440348
RMS GRADIENT NORM = 0.089886
UNSTABLE MODE(S) = 1 ( ESTIMATE )
IONIZATION POTENTIAL = 10.466221 eV
HOMO-LUMO GAP = 10.640945 eV
MOLECULAR WEIGHT = 69.062800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 23
SCF CALCULATIONS = 1829
COMPUTATION TIME = 1.67 SECONDS
FINAL GEOMETRY AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN x -0.597982 0.066307 kcal/angstrom
2 1 C CARTESIAN y -1.024995 0.207588 kcal/angstrom
3 1 C CARTESIAN z -0.000532 0.000103 kcal/angstrom
4 2 C CARTESIAN x 0.859733 0.182734 kcal/angstrom
5 2 C CARTESIAN y -0.910673 -0.055077 kcal/angstrom
6 2 C CARTESIAN z -0.000674 -0.000056 kcal/angstrom
7 3 C CARTESIAN x 1.087477 0.103715 kcal/angstrom
8 3 C CARTESIAN y 0.448956 -0.107976 kcal/angstrom
9 3 C CARTESIAN z 0.000026 -0.000072 kcal/angstrom
10 4 O CARTESIAN x -0.164750 -0.120637 kcal/angstrom
11 4 O CARTESIAN y 1.098636 -0.107809 kcal/angstrom
12 4 O CARTESIAN z 0.000551 -0.000042 kcal/angstrom
13 5 N CARTESIAN x -1.135988 -0.229419 kcal/angstrom
14 5 N CARTESIAN y 0.204315 0.078942 kcal/angstrom
15 5 N CARTESIAN z 0.000205 0.000075 kcal/angstrom
16 6 H CARTESIAN x -1.187750 0.025549 kcal/angstrom
17 6 H CARTESIAN y -1.942481 0.004974 kcal/angstrom
18 6 H CARTESIAN z -0.000943 -0.000001 kcal/angstrom
19 7 H CARTESIAN x 1.568275 -0.019168 kcal/angstrom
20 7 H CARTESIAN y -1.730982 -0.034764 kcal/angstrom
21 7 H CARTESIAN z -0.001215 -0.000016 kcal/angstrom
22 8 H CARTESIAN x 1.947196 -0.009082 kcal/angstrom
23 8 H CARTESIAN y 1.109755 0.014123 kcal/angstrom
24 8 H CARTESIAN z 0.000262 0.000009 kcal/angstrom
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.46219 * 1
3 C 1.37857 * 103.99329 * 2 1
4 O 1.41073 * 107.91214 * 0.00000 * 3 2 1
5 N 1.34188 * 109.15227 * 0.00000 * 1 2 3
6 H 1.09069 * 127.21749 * -180.00000 * 1 2 3
7 H 1.08395 * 126.33457 * -180.00000 * 2 1 5
8 H 1.08433 * 137.05570 * 180.00000 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
Cs 0.10000000
RHF EIGENVALUES
-42.44108 -33.75468 -31.57447 -23.27641 -23.24870 -18.42994
-16.76945 -16.10024 -14.50579 -14.10089 -12.50337 -11.30678
-10.46622 0.17472 1.16762 2.26260 3.18263 3.35770
3.87657 4.29962 4.48355 4.97633 6.47806
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM CHARGE ATOM ELECTRON DENSITY
1 C -0.1647 4.1647
2 C -0.2328 4.2328
3 C -0.0819 4.0819
4 O -0.0659 6.0659
5 N -0.0212 5.0212
6 H 0.1899 0.8101
7 H 0.1759 0.8241
8 H 0.2009 0.7991
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 1.373 -0.880 -0.001 1.630
HYBRID 0.851 -0.631 0.000 1.059
SUM 2.223 -1.511 -0.001 2.688
CARTESIAN COORDINATES
ATOM X Y Z
1 C -0.59798247 -1.02499519 -0.00053173
2 C 0.85973314 -0.91067330 -0.00067403
3 C 1.08747746 0.44895613 0.00002602
4 O -0.16474984 1.09863600 0.00055084
5 N -1.13598846 0.20431490 0.00020524
6 H -1.18774977 -1.94248129 -0.00094315
7 H 1.56827495 -1.73098151 -0.00121469
8 H 1.94719617 1.10975474 0.00026152
ATOMIC ORBITAL ELECTRON POPULATIONS
1.27293 0.92361 0.97268 0.99553 1.23784 0.95065
0.94824 1.09604 1.27297 0.88784 0.92491 0.99621
1.88870 1.12270 1.31015 1.74440 1.79055 1.08948
0.97339 1.16782 0.81014 0.82409 0.79914
ELAPSED WALL CLOCK TIME : 2.08 SECONDS
FULL COMPUTATION TIME : 2.15 SECONDS
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The first stage of T.V.=1 is to optimize the input geometry to a transition state using LTRD. |
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The heat of formation and other properties of the transition state. |
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The geometry of the transition state. |
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The second stage of T.V.=1 is to follow eigenvector one of the transition state in the positive direction. |
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The information listed here describes the algorithms and criteria that will be used in the calculation. |
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The final geometry in the positive direction. Distance along intrinsic reaction coordinate is 2.3798 Å. |
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Vibrational frequencies for the final geometry in the positive direction. |
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Thermodynamic properties for the final geometry in the positive direction. As requested, properties are only given at temperature 298 K. |
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The final properties and geometry from following the first eigenvector of the transition state in the positive direction. This geometry is reaction product, fulminic acid + ethyne. |
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The third stage of T.V.=1 is to follow the first eigenvector of the transition state in the negative direction. |
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The final geometry in the negative direction. Distance along intrinsic reaction coordinate is 0.8035 Å. |
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Vibrational frequencies for the final geometry in the negative direction. |
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Thermodynamic properties for the final geometry in the negative direction. As requested, properties are only given at temperature 298 K. |
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The final properties and geometry from following the first eigenvector of the transition state in the negative direction. This geometry is reactants, isoxazole. |
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| Chapter 28. PATH Calculation with Transition Vector |  |
Chapter 30. Simulated Annealing Search for Multiple Minima (ANNEAL) |