vibrations

ADF log

Table 75. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idvibrations
nameFrequencies and normal modes
pattern\s*Vibrations\sand\sNormal\sModes.*
endPattern\s+List\sof\sAll\sFrequencies.*
offset-1
endOffset0
repeat*
xml:basevibrations.xml


Input. 

 ===========================
 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


                       100.940                       118.700                       121.007
              ------------------------      ------------------------      ------------------------
    1.C          0.088   0.006   0.008        -0.002  -0.040   0.029         0.022   0.033   0.035
    2.C          0.095   0.007   0.000        -0.018  -0.040   0.029         0.005   0.032   0.034
    3.C          0.060  -0.008   0.007        -0.014  -0.042   0.030         0.042   0.033   0.038
    4.C          0.075  -0.005   0.000        -0.041  -0.042   0.033         0.012   0.033   0.036
    5.C          0.004  -0.020   0.005        -0.040  -0.041   0.031         0.037   0.033   0.037
    6.C          0.071   0.023   0.010         0.016  -0.050   0.035         0.018   0.039   0.039
    7.C          0.078   0.025  -0.001        -0.014  -0.047   0.033        -0.015   0.041   0.040
    8.C          0.058  -0.009  -0.002        -0.002  -0.046   0.035         0.055   0.032   0.049
    9.C          0.074  -0.005   0.007        -0.053  -0.042   0.044        -0.006   0.034   0.045

Output text. 

<comment class="example.output" id="vibrations">
	    <module cmlx:lineCount="36" cmlx:templateRef="vibrations">
     		<array dataType="xsd:double" size="6" dictRef="cc:frequency">-28.256 45.406 54.75 100.94 118.7 121.007</array>
     		<array dataType="xsd:string" dictRef="cc:elementType" size="9">C C C C C C C C C</array>
     		<array dataType="xsd:double" size="162" dictRef="cc:displacement">-0.012 0.007 -0.02 -0.004 0.034 -0.019 -0.019 0.001 -0.004 0.01 0.043 0.0 0.009 0.029 0.012 0.013 -0.016 -0.022 -0.014 0.051 -0.027 -0.026 -0.035 -0.003 0.006 0.066 0.001 0.041 -0.105 -0.038 0.035 -0.097 -0.044 0.012 -0.113 -0.038 0.012 -0.104 -0.038 -0.054 -0.129 -0.034 0.029 -0.099 -0.038 0.008 -0.086 -0.036 0.039 -0.084 -0.047 0.021 -0.076 -0.02 -0.005 -0.03 0.101 0.022 -0.037 0.1 -0.023 -0.039 0.094 0.022 -0.031 0.099 -0.011 -0.035 0.098 -0.025 -0.028 0.091 0.024 -0.034 0.095 -0.048 -0.056 0.074 0.043 -0.007 0.095 0.088 0.006 0.008 0.095 0.007 0.0 0.06 -0.008 0.007 0.075 -0.005 0.0 0.004 -0.02 0.005 0.071 0.023 0.01 0.078 0.025 -0.001 0.058 -0.009 -0.002 0.074 -0.005 0.007 -0.002 -0.04 0.029 -0.018 -0.04 0.029 -0.014 -0.042 0.03 -0.041 -0.042 0.033 -0.04 -0.041 0.031 0.016 -0.05 0.035 -0.014 -0.047 0.033 -0.002 -0.046 0.035 -0.053 -0.042 0.044 0.022 0.033 0.035 0.005 0.032 0.034 0.042 0.033 0.038 0.012 0.033 0.036 0.037 0.033 0.037 0.018 0.039 0.039 -0.015 0.041 0.04 0.055 0.032 0.049 -0.006 0.034 0.045</array>
    	</module>
	</comment>