| Chapter 27. Finding a Specific Transition State (CHN) | ||
|---|---|---|
|
Part II. AMPAC™ 10 Examples |  |
| Chapter 27. Finding a Specific Transition State (CHN) | ||
|---|---|---|
|
|
Part II. AMPAC™ 10 Examples | |
Table of Contents
CHN and its cousin FULLCHN are powerful tools for finding transition states. Unlike standard geomtry optimizers, this method is useful for finding the specific transition state(s) between a specified reactant and product. (See Chapter 8, CHN Methods for more details.) For this example, we consider three-fold dissociation of triazine into three separate HCN molecules. (This reaction is sometimes referred to as the “triple whammy” reaction.) By inputing the two end points, CHN is able to locate the corresponding transition state.
am1 rhf singlet t=auto chn optil optir gradTriple Wammy (C3H3N3 -> 3HCN) ----- N 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 1.364010 1 0.000000 0 0.000000 0 1 0 0 N 1.364100 1 125.728210 1 0.000000 0 2 1 0 C 1.364010 1 114.272230 1 -0.002010 1 3 2 1 N 1.364100 1 125.726430 1 0.001780 1 4 3 2 C 1.364100 1 114.272450 1 0.000900 1 1 2 3 H 1.110030 1 117.137080 1 -179.999710 1 2 1 6 H 1.110020 1 117.138900 1 -179.998010 1 4 3 2 H 1.110020 1 117.135970 1 -179.999330 1 6 1 2 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 N 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 3.222417 1 0.000000 0 0.000000 0 1 0 0 N 1.364100 1 129.119935 1 0.000000 0 2 1 0 C 3.060000 1 112.599744 1 -0.001838 1 3 2 1 N 1.364100 1 127.398916 1 0.001626 1 4 3 2 C 1.364100 1 110.880725 1 0.000883 1 1 2 3 H 1.110030 1 113.745355 1 -179.999715 1 2 1 6 H 1.110020 1 115.466414 1 -179.998029 1 4 3 2 H 1.110020 1 117.135970 1 -179.999277 1 6 1 2 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
|
Keyword CHN specifies a CHN calculation is to be performed. OPTIL specifies that the left most geometry (reactant geometry) is to be optimized prior to building the chain. OPTIR specifies that the right most geometry (product geometry) is to be optimized prior to building the chain. (OPTILR can be used in place of OPTIL and OPTIR.) |
|
|
The geometry specification of the reactant (left minimum) is provided. |
|
|
The geometry specification of the product (right minimum) is provided. |
Timestamp: 2011-08-31-12-35-13-0000000E98-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: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 58.007908 kcal
= 242.763095 kJ
ELECTRONIC ENERGY = -3510.271774 eV
CORE-CORE REPULSION = 2465.218174 eV
TOTAL ENERGY = -1045.053600 eV
GRADIENT NORM = 0.078716
RMS GRADIENT NORM = 0.017177
UNSTABLE MODE(S) = 0 ( ESTIMATE )
FOR REACTION COORDINATE = 0.000000 angstroms or radians
IONIZATION POTENTIAL = 11.317626 eV
HOMO-LUMO GAP = 10.765648 eV
DIPOLE = 0.000052 debyes
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = D3h 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
COMPUTATION TIME = 0.39 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1905
C 1.364010 1 0.000000 0 0.000000 0 1 0 0 -0.0094
N 1.364100 1 125.728210 1 0.000000 0 2 1 0 -0.1905
C 1.364010 1 114.272230 1 -0.002010 1 3 2 1 -0.0094
N 1.364100 1 125.726430 1 0.001780 1 4 3 2 -0.1905
C 1.364100 1 114.272450 1 0.000900 1 1 2 3 -0.0094
H 1.110030 1 117.137080 1 -179.999710 1 2 1 6 0.1999
H 1.110020 1 117.138900 1 -179.998010 1 4 3 2 0.1999
H 1.110020 1 117.135970 1 -179.999330 1 6 1 2 0.1999
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-35-13-0000000E98-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: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 96.473759 kcal
= 403.742682 kJ
ELECTRONIC ENERGY = -3468.853369 eV
CORE-CORE REPULSION = 2425.467774 eV
TOTAL ENERGY = -1043.385595 eV
GRADIENT NORM = 149.265985
RMS GRADIENT NORM = 32.572508
FOR REACTION COORDINATE = 0.619028 angstroms or radians
IONIZATION POTENTIAL = 10.870826 eV
HOMO-LUMO GAP = 10.578741 eV
DIPOLE = 0.323294 debyes
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
COMPUTATION TIME = 0.39 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1721
C 1.589520 1 0.000000 0 0.000000 0 1 0 0 -0.0374
N 1.269026 1 124.991608 1 0.000000 0 2 1 0 -0.1862
C 1.560907 1 114.582816 1 -0.001737 1 3 2 1 -0.0053
N 1.281001 1 122.851181 1 0.001644 1 4 3 2 -0.1918
C 1.279069 1 111.691456 1 0.000751 1 1 2 3 -0.0386
H 1.096942 1 98.314708 1 -179.999675 1 2 1 6 0.2125
H 1.096317 1 101.385294 1 -179.998155 1 4 3 2 0.2158
H 1.109968 1 133.520682 1 -179.999301 1 6 1 2 0.2031
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-35-13-0000000E98-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: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 139.609994 kcal
= 584.267825 kJ
ELECTRONIC ENERGY = -3425.830572 eV
CORE-CORE REPULSION = 2384.315504 eV
TOTAL ENERGY = -1041.515068 eV
GRADIENT NORM = 92.846304
RMS GRADIENT NORM = 20.260725
FOR REACTION COORDINATE = 1.177843 angstroms or radians
IONIZATION POTENTIAL = 9.407224 eV
HOMO-LUMO GAP = 9.055446 eV
DIPOLE = 1.709011 debyes
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
COMPUTATION TIME = 0.41 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.2903
C 1.983046 1 0.000000 0 0.000000 0 1 0 0 0.0398
N 1.233021 1 109.725218 1 0.000000 0 2 1 0 -0.2122
C 1.483418 1 126.359583 1 0.009815 1 3 2 1 0.0290
N 1.284074 1 124.387674 1 -0.001959 1 4 3 2 -0.1775
C 1.261861 1 112.269912 1 0.005184 1 1 2 3 -0.0646
H 1.079143 1 88.156707 1 -180.001109 1 2 1 6 0.2786
H 1.103433 1 100.960280 1 -180.000733 1 4 3 2 0.2174
H 1.108913 1 129.948923 1 -179.998456 1 6 1 2 0.1799
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-35-13-0000000E98-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: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 162.320015 kcal
= 679.309262 kJ
ELECTRONIC ENERGY = -3355.366621 eV
CORE-CORE REPULSION = 2314.836334 eV
TOTAL ENERGY = -1040.530287 eV
GRADIENT NORM = 26.891620
RMS GRADIENT NORM = 5.868233
FOR REACTION COORDINATE = 1.765902 angstroms or radians
IONIZATION POTENTIAL = 8.435323 eV
HOMO-LUMO GAP = 7.609704 eV
DIPOLE = 3.761359 debyes
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
COMPUTATION TIME = 0.44 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.3757
C 2.456762 1 0.000000 0 0.000000 0 1 0 0 0.0647
N 1.178314 1 98.799800 1 0.000000 0 2 1 0 -0.1376
C 1.569244 1 136.021799 1 -0.274839 1 3 2 1 0.0221
N 1.229549 1 123.673819 1 0.129038 1 4 3 2 -0.1764
C 1.215882 1 110.601279 1 0.105864 1 1 2 3 -0.0609
H 1.076019 1 84.928474 1 -179.951404 1 2 1 6 0.2919
H 1.100467 1 100.996893 1 -179.782514 1 4 3 2 0.2096
H 1.101295 1 140.948541 1 -179.925044 1 6 1 2 0.1621
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-35-13-0000000E98-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: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 163.801183 kcal
= 685.507952 kJ
ELECTRONIC ENERGY = -3321.445003 eV
CORE-CORE REPULSION = 2280.978944 eV
TOTAL ENERGY = -1040.466059 eV
GRADIENT NORM = 0.191683
RMS GRADIENT NORM = 0.041829
UNSTABLE MODE(S) = 1 ( ACCURATE )
FOR REACTION COORDINATE = 1.920741 angstroms or radians
IONIZATION POTENTIAL = 8.769787 eV
HOMO-LUMO GAP = 8.275835 eV
DIPOLE = 3.300398 debyes
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
COMPUTATION TIME = 0.44 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.3424
C 2.553960 1 0.000000 0 0.000000 0 1 0 0 0.0237
N 1.171168 1 97.967106 1 0.000000 0 2 1 0 -0.1311
C 1.652099 1 137.507883 1 0.001886 1 3 2 1 0.0138
N 1.211355 1 121.408141 1 -0.002256 1 4 3 2 -0.1874
C 1.202688 1 111.218622 1 -0.000421 1 1 2 3 -0.0516
H 1.075224 1 83.643610 1 -179.999947 1 2 1 6 0.2817
H 1.095543 1 97.928256 1 -180.002368 1 4 3 2 0.2160
H 1.095587 1 142.818271 1 -180.000972 1 6 1 2 0.1774
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-35-13-0000000E98-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: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 129.556119 kcal
= 542.192358 kJ
ELECTRONIC ENERGY = -3149.753699 eV
CORE-CORE REPULSION = 2107.802663 eV
TOTAL ENERGY = -1041.951036 eV
GRADIENT NORM = 101.995384
RMS GRADIENT NORM = 22.257218
FOR REACTION COORDINATE = 2.479058 angstroms or radians
IONIZATION POTENTIAL = 10.991835 eV
HOMO-LUMO GAP = 12.164780 eV
DIPOLE = 1.232617 debyes
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
COMPUTATION TIME = 0.44 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1199
C 2.485940 1 0.000000 0 0.000000 0 1 0 0 -0.1006
N 1.158342 1 108.840402 1 0.000000 0 2 1 0 -0.1081
C 1.953934 1 144.038812 1 0.001964 1 3 2 1 -0.0866
N 1.154774 1 118.620099 1 -0.003052 1 4 3 2 -0.1761
C 1.148688 1 122.943800 1 -0.000121 1 1 2 3 -0.1208
H 1.071897 1 83.275292 1 -180.000536 1 2 1 6 0.2507
H 1.081794 1 91.950432 1 -180.002705 1 4 3 2 0.2178
H 1.070273 1 161.356186 1 -180.000899 1 6 1 2 0.2436
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-35-13-0000000E98-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: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 144.223010 kcal
= 603.573295 kJ
ELECTRONIC ENERGY = -3212.038630 eV
CORE-CORE REPULSION = 2170.723598 eV
TOTAL ENERGY = -1041.315032 eV
GRADIENT NORM = 97.288662
RMS GRADIENT NORM = 21.230127
FOR REACTION COORDINATE = 3.039804 angstroms or radians
IONIZATION POTENTIAL = 10.839752 eV
HOMO-LUMO GAP = 11.854155 eV
DIPOLE = 0.992441 debyes
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
COMPUTATION TIME = 0.45 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1335
C 2.086897 1 0.000000 0 0.000000 0 1 0 0 -0.0748
N 1.179095 1 114.206508 1 0.000000 0 2 1 0 -0.1591
C 2.063976 1 129.995730 1 -0.003285 1 3 2 1 -0.0880
N 1.172993 1 115.377840 1 0.001547 1 4 3 2 -0.1740
C 1.170371 1 134.027559 1 0.001290 1 1 2 3 -0.0889
H 1.078250 1 92.143975 1 -179.999052 1 2 1 6 0.2386
H 1.079627 1 91.262351 1 -179.998300 1 4 3 2 0.2326
H 1.077755 1 156.172407 1 -179.999212 1 6 1 2 0.2472
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-35-13-0000000E98-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: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 150.824680 kcal
= 631.201286 kJ
ELECTRONIC ENERGY = -3091.411910 eV
CORE-CORE REPULSION = 2050.383148 eV
TOTAL ENERGY = -1041.028762 eV
GRADIENT NORM = 377.541354
RMS GRADIENT NORM = 82.386278
FOR REACTION COORDINATE = 3.687976 angstroms or radians
IONIZATION POTENTIAL = 11.523753 eV
HOMO-LUMO GAP = 12.340304 eV
DIPOLE = 0.282137 debyes
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
COMPUTATION TIME = 0.47 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1253
C 2.415128 1 0.000000 0 0.000000 0 1 0 0 -0.1334
N 1.241784 1 122.179658 1 0.000000 0 2 1 0 -0.1256
C 2.357171 1 122.768509 1 -0.001765 1 3 2 1 -0.1275
N 1.241718 1 117.563426 1 0.001752 1 4 3 2 -0.1338
C 1.241815 1 111.824050 1 0.000607 1 1 2 3 -0.1340
H 1.086623 1 84.057929 1 -179.999598 1 2 1 6 0.2607
H 1.086448 1 87.229087 1 -179.998161 1 4 3 2 0.2568
H 1.086942 1 154.666407 1 -179.999271 1 6 1 2 0.2621
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-35-13-0000000E98-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: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 104.080937 kcal
= 435.578720 kJ
ELECTRONIC ENERGY = -3008.665506 eV
CORE-CORE REPULSION = 1965.609782 eV
TOTAL ENERGY = -1043.055723 eV
GRADIENT NORM = 212.802802
RMS GRADIENT NORM = 46.437379
FOR REACTION COORDINATE = 4.286896 angstroms or radians
IONIZATION POTENTIAL = 12.571598 eV
HOMO-LUMO GAP = 13.984120 eV
DIPOLE = 0.384032 debyes
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
COMPUTATION TIME = 0.48 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1072
C 2.765520 1 0.000000 0 0.000000 0 1 0 0 -0.1515
N 1.201044 1 118.091800 1 0.000000 0 2 1 0 -0.1068
C 2.688264 1 127.754966 1 -0.001736 1 3 2 1 -0.1453
N 1.200956 1 112.880220 1 0.001721 1 4 3 2 -0.1114
C 1.201084 1 113.671775 1 0.000475 1 1 2 3 -0.1525
H 1.078847 1 74.680195 1 -179.999634 1 2 1 6 0.2586
H 1.078619 1 78.535094 1 -179.998248 1 4 3 2 0.2560
H 1.079279 1 167.599134 1 -179.999304 1 6 1 2 0.2602
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-35-13-0000000E98-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: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 89.265897 kcal
= 373.577779 kJ
ELECTRONIC ENERGY = -2941.573093 eV
CORE-CORE REPULSION = 1897.874941 eV
TOTAL ENERGY = -1043.698152 eV
GRADIENT NORM = 0.456777
RMS GRADIENT NORM = 0.099677
UNSTABLE MODE(S) = 0 ( ESTIMATE )
FOR REACTION COORDINATE = 4.888373 angstroms or radians 
IONIZATION POTENTIAL = 13.404235 eV
HOMO-LUMO GAP = 15.150921 eV
DIPOLE = 0.457052 debyes
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
COMPUTATION TIME = 0.50 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0957
C 3.116091 1 0.000000 0 0.000000 0 1 0 0 -0.1568
N 1.160312 1 113.277353 1 0.000000 0 2 1 0 -0.0952
C 3.019537 1 133.112730 1 -0.001624 1 3 2 1 -0.1518
N 1.160201 1 108.123915 1 0.001693 1 4 3 2 -0.0983
C 1.160360 1 116.426477 1 0.000377 1 1 2 3 -0.1581
H 1.071079 1 65.675281 1 -179.999637 1 2 1 6 0.2520
H 1.070797 1 70.556674 1 -179.998319 1 4 3 2 0.2501
H 1.071625 1 181.020811 1 -179.999284 1 6 1 2 0.2538
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
|
The first geometry corresponds to left end point geometry. |
|
|
The field "FOR REACTION COORDINATE" specifies the position along the reaction coordinate of the geometry. The left geometry corresponds to a reaction coordinate value of 0.000 Å. |
|
|
This geometry corresponds to the transition state and is identified as having 1 accurate unstable mode. |
|
|
The final geometry corresponds to the right end point geometry. It is located at 4.888 Å along the reaction coordinate. |
Timestamp: 2011-08-31-12-35-13-0000000E98-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
* CHN - LOCATE LIMITANT TRANSITION STATE BY "CHN"
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* GRADIENTS- ALL GRADIENTS TO BE PRINTED
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
*******************************************************************************
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
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 N
2 C 1.36401 * 1
3 N 1.36410 * 125.72821 * 2 1
4 C 1.36401 * 114.27223 * -0.00201 * 3 2 1
5 N 1.36410 * 125.72643 * 0.00178 * 4 3 2
6 C 1.36410 * 114.27245 * 0.00090 * 1 2 3
7 H 1.11003 * 117.13708 * -179.99971 * 2 1 6
8 H 1.11002 * 117.13890 * -179.99801 * 4 3 2
9 H 1.11002 * 117.13597 * -179.99933 * 6 1 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA
D3h 0.10000000
SINGLET STATE CALCULATION
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 15
** 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).
CARTESIAN COORDINATES
ATOM X Y Z
1 N 0.00000000 0.00000000 0.00000000
2 C 1.36401000 0.00000000 0.00000000
3 N 2.16056389 1.10737108 0.00000000
4 C 1.47856796 2.28864363 -0.00004362
5 N 0.12127634 2.42476225 -0.00005066
6 C -0.56074887 1.24351498 -0.00001953
7 H 1.87031791 -0.98783546 0.00001052
8 H 2.08087672 3.22104299 -0.00007988
9 H -1.66938286 1.29896831 -0.00000885
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000014508
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00003322 0.00005735 0.00003679
TRANSITION STATE BY "CHN" STARTED WITH 2 NODES IN 21 VARIABLES.
VERSION 1.4 (MARCH 2005) ALLOCATES 250 NODES
CYCLE LIMIT= 41 TOLERANCE ON RMS GRADIENT= 0.10000
TIME ALLOWED= 1.00 HOURS.
"OPTIL" REQUESTED: NO NEED TO OPTIMIZE LEFT ENDING NODE
ENERGY: 58.01 RMS-G: 0.017
"OPTIR" REQUESTED: OPTIMIZE RIGHT ENDING NODE...
ENERGY: 89.27 RMS-G: 0.100
MAXIMUM LENGTH OF A LINK: 1.026 angstroms OR radians.
STATIONARY POINTS UNLIKELY SEPARATED IF LESS THAN 0.466 FROM EACH OTHER.
END OF THE "CHN" PROCEDURE.
-------------------------------
ENERGY PROFILE OF THE REACTION PATH, REFERENCED TO 58.008 kcal/mol.
GLOSSARY
EUCLIDEAN DISTANCE BETWEEN CONSECUTIVE NODES: "STRAIGHT".
TYPE OF STATIONARY POINT COLLECTED:
"RE"... REACTANTS (OR "L" IF NON STATIONARY LEFT END-POINT)
" I"... STABLE INTERMEDIATE
"TS"... TRANSITION STATE
" X"... STATIONARY POINT OF UNKNOWN INDEX
" i"... STATIONARY POINT OF INDEX i (OR "HU" IF GREATER THAN 20)
"PO"... PRODUCTS (OR "R" IF NON STATIONARY RIGHT END-POINT)
NODE: 1 2 3 4 5 6 7 8
TYPE: RE . . . * . . . * . . . * . . .TS . . .I? . . . * . . .TS?. . .
ENERGY 0.00 38.47 81.60 104.31 105.79 71.55 86.22 92.82
RMS-G: 1.7D-02 3.3D+01 2.0D+01 5.9D+00 4.2D-02 2.2D+01 2.1D+01 8.2D+01
STRAIGHT: 0.62 0.56 0.59 0.15 0.56 0.56 0.65 0.60
NODE: 9 10
TYPE: * . . .PO
ENERGY 46.07 31.26
RMS-G: 4.6D+01 1.0D-01
STRAIGHT: 0.60
"CHN" CONVERGED AT CYCLE 3 AFTER 182 CALCULATIONS OF THE ENERGY.
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 10.0.1
Aug-31-2011
FINAL HEAT OF FORMATION = 163.801183 kcal 
= 685.507952 kJ
ELECTRONIC ENERGY = -3321.445003 eV
CORE-CORE REPULSION = 2280.978944 eV
TOTAL ENERGY = -1040.466059 eV
GRADIENT NORM = 0.191684
RMS GRADIENT NORM = 0.041829
UNSTABLE MODE(S) = 1 ( ACCURATE )
IONIZATION POTENTIAL = 8.769787 eV
HOMO-LUMO GAP = 8.275835 eV
MOLECULAR WEIGHT = 81.076800
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 27
SCF CALCULATIONS = 193
COMPUTATION TIME = 0.50 SECONDS
FINAL GEOMETRY AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 2 C BOND 2.553960 -0.040473 kcal/angstrom
2 3 N BOND 1.171168 -0.000981 kcal/angstrom
3 3 N ANGLE 97.967106 -0.014768 kcal/radian
4 4 C BOND 1.652099 -0.025384 kcal/angstrom
5 4 C ANGLE 137.507883 0.101439 kcal/radian
6 4 C DIHEDRAL 0.001886 -0.000186 kcal/radian
7 5 N BOND 1.211355 0.041387 kcal/angstrom
8 5 N ANGLE 121.408141 0.010671 kcal/radian
9 5 N DIHEDRAL -0.002256 -0.000066 kcal/radian
10 6 C BOND 1.202688 -0.125162 kcal/angstrom
11 6 C ANGLE 111.218622 -0.010006 kcal/radian
12 6 C DIHEDRAL -0.000421 -0.000635 kcal/radian
13 7 H BOND 1.075224 -0.004162 kcal/angstrom
14 7 H ANGLE 83.643610 -0.008674 kcal/radian
15 7 H DIHEDRAL -179.999947 0.000394 kcal/radian
16 8 H BOND 1.095543 -0.024786 kcal/angstrom
17 8 H ANGLE 97.928256 -0.061853 kcal/radian
18 8 H DIHEDRAL -180.002368 -0.000210 kcal/radian
19 9 H BOND 1.095587 -0.022657 kcal/angstrom
20 9 H ANGLE 142.818271 -0.036229 kcal/radian
21 9 H DIHEDRAL -180.000972 -0.000135 kcal/radian
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 N
2 C 2.55396 * 1
3 N 1.17117 * 97.96711 * 2 1
4 C 1.65210 * 137.50788 * 0.00189 * 3 2 1
5 N 1.21135 * 121.40814 * -0.00226 * 4 3 2
6 C 1.20269 * 111.21862 * -0.00042 * 1 2 3
7 H 1.07522 * 83.64361 * -179.99995 * 2 1 6
8 H 1.09554 * 97.92826 * -180.00237 * 4 3 2
9 H 1.09559 * 142.81827 * -180.00097 * 6 1 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA
Cs 0.10000000
RHF EIGENVALUES
-38.41636 -35.95888 -33.84832 -24.42165 -22.09152 -19.55914
-17.22819 -15.04131 -14.95968 -14.26216 -13.24381 -13.13128
-11.44805 -11.33869 -8.76979 -0.49395 0.48607 1.62230
1.82177 2.55922 3.06615 3.07909 4.38354 4.92875
5.82061 6.56891 7.74055
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM CHARGE ATOM ELECTRON DENSITY
1 N -0.3424 5.3424
2 C 0.0237 3.9763
3 N -0.1311 5.1311
4 C 0.0138 3.9862
5 N -0.1874 5.1874
6 C -0.0516 4.0516
7 H 0.2817 0.7183
8 H 0.2160 0.7840
9 H 0.1774 0.8226
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 3.108 0.330 0.000 3.125
HYBRID 0.167 0.084 0.000 0.187
SUM 3.274 0.414 0.000 3.300
CARTESIAN COORDINATES
ATOM X Y Z
1 N 0.00000000 0.00000000 0.00000000
2 C 2.55395957 0.00000000 0.00000000
3 N 2.71628881 1.15986378 0.00000000
4 C 1.77993540 2.52099322 0.00003674
5 N 0.57037262 2.45512846 0.00003516
6 C -0.43528584 1.12115299 0.00000824
7 H 2.43491885 -1.06861382 -0.00000885
8 H 2.58825756 3.26047202 0.00005860
9 H -1.36843054 1.69521956 0.00000123
ATOMIC ORBITAL ELECTRON POPULATIONS
1.83529 1.39755 1.09873 1.01087 1.33239 0.82502
0.96167 0.85721 1.72355 1.17648 1.08951 1.14153
1.30836 0.89969 0.83724 0.94091 1.76963 1.07293
1.28216 1.06271 1.29809 0.90875 0.85803 0.98678
0.71833 0.78395 0.82265
ELAPSED WALL CLOCK TIME : 0.53 SECONDS
FULL COMPUTATION TIME : 0.51 SECONDS
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Information on the criteria that chain will use is listed in this section of the output. |
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OPTIL requests that the left endpoint is optimized. In this case, it is already a minima so nothing needs to be done. |
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OPTIR requests that the right endpoint is to be optimized. The energy and RMS gradient of the optimized structure is reported here. |
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A summary of the entire chain is presented here in the output file. Each node on the chain is characterized by its heat of formation (relative to the left end point), the RMS gradient, and a characterization of the type of geometry. This is useful for getting a quick overview of the entire chain. |
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The heat of formation and other properties of the transition state. |
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| Chapter 26. Two-Dimensional Grid Search |  |
Chapter 28. PATH Calculation with Transition Vector |