adf.build ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | AMS ADF log |
| id | adf.build |
| repeat | * |
| pattern | \s+\*\s+B\sU\sI\sL\sD\s\:\s\(Fragments\,\sFunctions\).* |
| endPattern | \s*\d*\s*$\s\*{20,}.*$(\s*|\s*LOGFILE.*) |
| offset | -1 |
| endOffset | 2 |
| xml:base | adf/build_fragments.xml |
Input ​
****************************************
* B U I L D : (Fragments, Functions) *
****************************************
=======
S F O s *** (Symmetrized Fragment Orbitals) ***
=======
SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the
irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by
an irrep of the molecule and by a few (or only one) generating FOs
....
Summary of a frequency scan in the requested range:
(One component per degenerate irreducible representations, degeneracy is not counted in the intens.)
---------------------------------------------------------------------------------------------------
Frequency, cm**(-1) Dipol moment derivatives (a.u.) IR Intensity Force const Red.mass
Old New X Y Z km/mole a.u. a.u.
---------------------------------------------------------------------------------------------------
Vibration symmetry: A
-51.657 52.760 -0.101 0.054 0.002 12.836 0.00251441 23.868787
-27.178 37.410 -0.023 -0.032 0.032 2.528 0.00120976 22.841882
16.489 not re-calculated (not in the required range)
34.998 not re-calculated (not in the required range)
37.572 not re-calculated (not in the required range)
46.567 not re-calculated (not in the required range)
58.375 not re-calculated (not in the required range)
58.904 not re-calculated (not in the required range)
72.413 not re-calculated (not in the required range)
76.848 not re-calculated (not in the required range)
79.477 not re-calculated (not in the required range)
88.491 not re-calculated (not in the required range)
93.808 not re-calculated (not in the required range)
107.983 not re-calculated (not in the required range)
115.865 not re-calculated (not in the required range)
125.710 not re-calculated (not in the required range)
130.932 not re-calculated (not in the required range)
137.110 not re-calculated (not in the required range)
145.822 not re-calculated (not in the required range)
159.225 not re-calculated (not in the required range)
180.310 not re-calculated (not in the required range)
182.831 not re-calculated (not in the required range)
191.535 not re-calculated (not in the required range)
200.688 not re-calculated (not in the required range)
202.939 not re-calculated (not in the required range)
215.655 not re-calculated (not in the required range)
219.853 not re-calculated (not in the required range)
235.919 not re-calculated (not in the required range)
252.113 not re-calculated (not in the required range)
256.325 not re-calculated (not in the required range)
262.495 not re-calculated (not in the required range)
268.801 not re-calculated (not in the required range)
278.108 not re-calculated (not in the required range)
284.339 not re-calculated (not in the required range)
295.820 not re-calculated (not in the required range)
301.502 not re-calculated (not in the required range)
305.006 not re-calculated (not in the required range)
313.884 not re-calculated (not in the required range)
322.161 not re-calculated (not in the required range)
347.060 not re-calculated (not in the required range)
352.966 not re-calculated (not in the required range)
365.039 not re-calculated (not in the required range)
367.435 not re-calculated (not in the required range)
387.534 not re-calculated (not in the required range)
411.988 not re-calculated (not in the required range)
414.426 not re-calculated (not in the required range)
419.283 not re-calculated (not in the required range)
446.483 not re-calculated (not in the required range)
477.122 not re-calculated (not in the required range)
484.528 not re-calculated (not in the required range)
492.307 not re-calculated (not in the required range)
528.129 not re-calculated (not in the required range)
537.292 not re-calculated (not in the required range)
558.294 not re-calculated (not in the required range)
579.671 not re-calculated (not in the required range)
599.544 not re-calculated (not in the required range)
604.648 not re-calculated (not in the required range)
617.953 not re-calculated (not in the required range)
622.328 not re-calculated (not in the required range)
634.384 not re-calculated (not in the required range)
644.496 not re-calculated (not in the required range)
681.808 not re-calculated (not in the required range)
696.942 not re-calculated (not in the required range)
731.533 not re-calculated (not in the required range)
739.170 not re-calculated (not in the required range)
759.981 not re-calculated (not in the required range)
770.690 not re-calculated (not in the required range)
786.097 not re-calculated (not in the required range)
790.427 not re-calculated (not in the required range)
817.302 not re-calculated (not in the required range)
821.664 not re-calculated (not in the required range)
825.339 not re-calculated (not in the required range)
829.275 not re-calculated (not in the required range)
843.819 not re-calculated (not in the required range)
846.803 not re-calculated (not in the required range)
876.784 not re-calculated (not in the required range)
897.441 not re-calculated (not in the required range)
903.464 not re-calculated (not in the required range)
907.962 not re-calculated (not in the required range)
925.490 not re-calculated (not in the required range)
936.783 not re-calculated (not in the required range)
938.951 not re-calculated (not in the required range)
954.648 not re-calculated (not in the required range)
967.503 not re-calculated (not in the required range)
975.074 not re-calculated (not in the required range)
1087.951 not re-calculated (not in the required range)
1089.758 not re-calculated (not in the required range)
1098.617 not re-calculated (not in the required range)
1126.333 not re-calculated (not in the required range)
1142.157 not re-calculated (not in the required range)
1244.525 not re-calculated (not in the required range)
1250.542 not re-calculated (not in the required range)
1291.887 not re-calculated (not in the required range)
1338.245 not re-calculated (not in the required range)
1345.848 not re-calculated (not in the required range)
1365.448 not re-calculated (not in the required range)
1462.133 not re-calculated (not in the required range)
1474.467 not re-calculated (not in the required range)
1505.224 not re-calculated (not in the required range)
1576.430 not re-calculated (not in the required range)
1586.143 not re-calculated (not in the required range)
1650.210 not re-calculated (not in the required range)
1667.972 not re-calculated (not in the required range)
2685.132 not re-calculated (not in the required range)
2776.478 not re-calculated (not in the required range)
2968.122 not re-calculated (not in the required range)
3039.335 not re-calculated (not in the required range)
3093.392 not re-calculated (not in the required range)
3108.811 not re-calculated (not in the required range)
3123.347 not re-calculated (not in the required range)
3139.558 not re-calculated (not in the required range)
3277.441 not re-calculated (not in the required range)
3409.905 not re-calculated (not in the required range)
3555.962 not re-calculated (not in the required range)
3623.176 not re-calculated (not in the required range)
3632.115 not re-calculated (not in the required range)
3675.220 not re-calculated (not in the required range)
===================================================================================================
...
***************************************************************************************************
Output text ​
xml
<comment class="example.output" id="adf.build">
<module cmlx:templateRef="adf.build">
<module cmlx:templateRef="scanfreq">
<list cmlx:templateRef="scanfreq">
<array dataType="xsd:double" dictRef="a:oldfreq" size="2" units="nonsi:cm-1">-51.657 -27.178</array>
<array dataType="xsd:double" dictRef="a:newfreq" size="2" units="nonsi:cm-1">52.760 37.410</array>
<array dataType="xsd:double" dictRef="a:dipolederivX" size="2" units="nonsi:hartree">-0.101 -0.023</array>
<array dataType="xsd:double" dictRef="a:dipolederivY" size="2" units="nonsi:hartree">0.054 -0.032</array>
<array dataType="xsd:double" dictRef="a:dipolederivZ" size="2" units="nonsi:hartree">0.002 0.032</array>
<array dataType="xsd:double" dictRef="cc:irintensity" size="2" units="nonsi2:km.mol-1">12.836 2.528</array>
<array dataType="xsd:double" dictRef="cc:forceconst" size="2" units="nonsi:hartree">0.00251441 0.00120976</array>
<array dataType="xsd:double" dictRef="cc:redmass" size="2" units="nonsi:hartree">23.868787 22.841882</array>
</list>
</module>
</module>
</comment>Template definition ​
xml
<templateList> <template id="scanfreq" pattern="\s*Summary\sof\sa\sfrequency\sscan\sin\sthe\srequested\srange.*" endPattern="\s*={20,}.*" endPattern2="~" endOffset="0" repeat="*"> <templateList> <template pattern="\s*Frequency.*" endPattern="\s*\-?[0-9]+.*" endOffset="0"> <record repeat="*" />
</template> <template pattern="\s*\-?[0-9]+.*" endPattern=".*not\sre-calculated\s\(not\sin\sthe\srequired\srange.*" endOffset="0"> <record repeat="*" makeArray="true" id="scanfreq">{F,a:oldfreq}{F,a:newfreq}{F,a:dipolederivX}{F,a:dipolederivY}{F,a:dipolederivZ}{F,cc:irintensity}{F,cc:forceconst}{F,cc:redmass}</record>
</template> <transform process="addUnits" xpath=".//cml:array[@dictRef='a:oldfreq']" value="nonsi:cm-1" /> <transform process="addUnits" xpath=".//cml:array[@dictRef='a:newfreq']" value="nonsi:cm-1" /> <transform process="addUnits" xpath=".//cml:array[@dictRef='a:dipolederivX']" value="nonsi:hartree" /> <transform process="addUnits" xpath=".//cml:array[@dictRef='a:dipolederivY']" value="nonsi:hartree" /> <transform process="addUnits" xpath=".//cml:array[@dictRef='a:dipolederivZ']" value="nonsi:hartree" /> <transform process="addUnits" xpath=".//cml:array[@dictRef='cc:irintensity']" value="nonsi2:km.mol-1" /> <transform process="addUnits" xpath=".//cml:array[@dictRef='cc:forceconst']" value="nonsi:hartree" /> <transform process="addUnits" xpath=".//cml:array[@dictRef='cc:redmass']" value="nonsi:hartree" /> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='scanfreq']" />e
<transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:module[count(*) = 0]" />
</templateList>
</template>
</templateList>