Skip to content

Latest commit

 

History

History
131 lines (95 loc) · 10.7 KB

adf.frequencyanalysis-d3e4545.rst

File metadata and controls

131 lines (95 loc) · 10.7 KB
Raw

adf.frequencyanalysis

/codes/adf/masses-d3e4552 /codes/adf/zeropoint-d3e4585 /codes/adf/vibrations-d3e4617 /codes/adf/intensities-d3e4697 /codes/adf/thermochemistry-d3e4737

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
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

<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" />
    </templateList>