adf.frequencyanalysis
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
ADF log |
id |
adf.frequencyanalysis |
name |
Frequency analysis |
pattern |
\s+\*\s+F\sR\sE\sQ\sU\sE\sN\sC.* |
endPattern |
\s*\d*\s*$\s\*{20,}.*$(\s*|\s*LOGFILE.*) |
offset |
-1 |
endOffset |
2 |
repeat |
* |
xml:base |
adf/frequencyanalysis/frequencyanalysis.xml |
Comment
******************************************
* F R E Q U E N C Y A N A L Y S I S *
******************************************
...
Zero-Point Energy : 0.500175 a.u.
=================== 13.610451 eV
(imaginary frequencies were excluded from the summation)
...
===========================
Vibrations and Normal Modes *** (cartesian coordinates, NOT mass-weighted) ***
===========================
The headers on the normal mode eigenvectors below give the Frequency in cm-1
(a negative value means an imaginary frequency, no output for (almost-)zero frequencies)
-28.256 45.406 54.750
------------------------ ------------------------ ------------------------
1.C -0.012 0.007 -0.020 0.041 -0.105 -0.038 -0.005 -0.030 0.101
2.C -0.004 0.034 -0.019 0.035 -0.097 -0.044 0.022 -0.037 0.100
3.C -0.019 0.001 -0.004 0.012 -0.113 -0.038 -0.023 -0.039 0.094
4.C 0.010 0.043 0.000 0.012 -0.104 -0.038 0.022 -0.031 0.099
5.C 0.009 0.029 0.012 -0.054 -0.129 -0.034 -0.011 -0.035 0.098
6.C 0.013 -0.016 -0.022 0.029 -0.099 -0.038 -0.025 -0.028 0.091
7.C -0.014 0.051 -0.027 0.008 -0.086 -0.036 0.024 -0.034 0.095
8.C -0.026 -0.035 -0.003 0.039 -0.084 -0.047 -0.048 -0.056 0.074
9.C 0.006 0.066 0.001 0.021 -0.076 -0.020 0.043 -0.007 0.095
...
List of All Frequencies:
Intensities
===========
Frequency Dipole Strength Absorption Intensity (degeneracy not counted)
cm-1 1e-40 esu2 cm2 km/mole
---------- ---------- ----------
-28.256192 39.676107 -0.281009
45.405798 70.141843 0.798301
54.750200 154.864558 2.125278
...
============================
Statistical Thermal Analysis *** ideal gas assumed ***
============================
Pressure: 1.000000 atm.
Temperature: 300.000000 K
Moments of Inertia (and direction vectors)
==========================================
41342.8675 42584.1405 47497.7524
...
***************************************************************************************************
Template definition
1<templateList> <xi:include href="frequencyanalysis/masses.xml" /> <xi:include href="frequencyanalysis/zeropoint.xml" /> <xi:include href="frequencyanalysis/vibrations.xml" /> <xi:include href="frequencyanalysis/intensities.xml" /> <xi:include href="frequencyanalysis/thermochemistry.xml" />
2 </templateList>