adf.frequencyanalysis


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
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>