l716.forcematrix

Gaussian log

lowfreq
l716.diagvib
l716.freq.chunkx

Table 289. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl716.forcematrix
nameFull mass-weighted force constant matrix
repeat*
pattern\s*Full mass-weighted force constant matrix:.*
endPattern\s*
endOffset1
xml:basel716/l716.forcematrix.xml


Input. 

 Full mass-weighted force constant matrix:
 Low frequencies ---    0.0018    0.0024    0.0026    6.3218    7.5564   17.5412
 Low frequencies ---   55.1764   72.8335  137.6925
 Diagonal vibrational polarizability:
       26.5910881       4.6882388       9.8373439
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                     1                      2                      3
                     A                      A                      A
 Frequencies --    55.1630                72.8261               137.6920
 Red. masses --    18.1478                 5.0229                13.6980
 Frc consts  --     0.0325                 0.0157                 0.1530
 IR Inten    --     2.0482                 0.8181                 0.0187
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1   6     0.06   0.00  -0.26     0.00   0.17   0.00     0.13   0.00   0.17
   2   6     0.07   0.00  -0.26     0.13   0.13   0.17     0.14  -0.01   0.22
  13  17    -0.49   0.00   0.17     0.00  -0.18   0.00    -0.32   0.00  -0.32
                    31                     32                     33
                     A                      A                      A
 Frequencies --  3208.5029              3209.2965              3220.1871
 Red. masses --     1.0935                 1.0954                 1.0956
 Frc consts  --     6.6327                 6.6474                 6.6938
 IR Inten    --     0.0967                 1.3255                 6.8401
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1   6    -0.03   0.00   0.02     0.00   0.00   0.00    -0.07   0.00   0.04
   2   6     0.01  -0.02  -0.01    -0.02   0.03   0.01    -0.01   0.03   0.00
  13  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

  

Output text. 

<comment class="example.output" id="1716.forcematrix">
    <module cmlx:templateRef="l716.forcematrix">
      <module cmlx:lineCount="2" cmlx:templateRef="lowfreq">
        <array dataType="xsd:double" size="9" dictRef="g:1716.lowfreq" cmlx:templateRef="lowfreq">0.0018 0.0024 0.0026 6.3218 7.5564 17.5412 55.1764 72.8335 137.6925</array>
      </module>
      <module cmlx:lineCount="1" cmlx:templateRef="l716.diagvib" /> 26.5910881 4.6882388 9.8373439 
      <array dataType="xsd:integer" size="6" dictRef="x:serial">1 2 3 31 32 33</array>
      <array delimiter="|" dataType="xsd:string" size="6" dictRef="cc:irrep">|A|A|A|A|A|A|</array>
      <array dataType="xsd:double" size="6" dictRef="cc:frequency">55.163 72.8261 137.692 3208.5029 3209.2965 3220.1871</array>
      <array dataType="xsd:double" size="6" dictRef="cc:redmass">18.1478 5.0229 13.698 1.0935 1.0954 1.0956</array>
      <array dataType="xsd:double" size="6" dictRef="cc:forceconst">0.0325 0.0157 0.153 6.6327 6.6474 6.6938</array>
      <array dataType="xsd:double" size="6" dictRef="cc:irintensity">2.0482 0.8181 0.0187 0.0967 1.3255 6.8401</array>
      <module cmlx:lineCount="25" cmlx:templateRef="l716.freq.chunkx">
        <array dataType="xsd:integer" size="3" dictRef="x:serial">1 2 13</array>
        <array dataType="xsd:integer" size="3" dictRef="cc:atomicNumber">6 6 17</array>
        <array dataType="xsd:double" size="54" dictRef="cc:displacement">0.06 0.0 -0.26 0.0 0.17 0.0 0.13 0.0 0.17 0.07 0.0 -0.26 0.13 0.13 0.17 0.14 -0.01 0.22 -0.49 0.0 0.17 0.0 -0.18 0.0 -0.32 0.0 -0.32 -0.03 0.0 0.02 0.0 0.0 0.0 -0.07 0.0 0.04 0.01 -0.02 -0.01 -0.02 0.03 0.01 -0.01 0.03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</array>
      </module>
    </module>
  </comment>