geometry¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | Orca log |
| id | geometry |
| name | Atomic coordinates (in angstroms) |
| pattern | \s*CARTESIAN\sCOORDINATES\s\(ANGSTROEM\) |
| endPattern | \s* |
| repeat | * |
| xml:base | job/atomiccoordinates.xml |
Input
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
Cu 0.000000 0.000000 2.596298
Cu 0.000000 0.000000 -2.596298
N 1.403778 0.000000 1.157614
N -1.403778 0.000000 1.157614
N 1.403778 0.000000 -1.157614
N -1.403778 0.000000 -1.157614
N 1.403754 0.000000 0.000000
N -1.403754 0.000000 0.000000
N 1.433693 0.000000 4.064581
N -1.433693 0.000000 4.064581
N 1.433693 0.000000 -4.064581
N -1.433693 0.000000 -4.064581
N 0.000000 -2.243659 2.539065
N 0.000000 2.243659 -2.539065
H 1.990565 0.709744 3.993129
H -1.990565 0.709744 3.993129
H 1.990565 -0.709744 -3.993129
H -1.990565 -0.709744 -3.993129
H 1.014016 0.000000 4.916817
H -1.014016 0.000000 4.916817
H 1.014016 0.000000 -4.916817
H -1.014016 0.000000 -4.916817
H 1.959943 -0.841008 3.963249
H -1.959943 -0.841008 3.963249
H 1.959943 0.841008 -3.963249
H -1.959943 0.841008 -3.963249
H 0.000000 -2.583062 3.426368
H 0.000000 2.583062 -3.426368
H 0.775671 -2.548803 2.083302
H -0.775671 -2.548803 2.083302
H 0.775671 2.548803 -2.083302
H -0.775671 2.548803 -2.083302
Input
.. warning::
Current template has input comments defined but it’s output is missing, please notify software developers.
Template definition
<record repeat="2" />
<record name="molecule" repeat="*" makeArray="true">{A,cc:elementType}{F,cc:x3}{F,cc:y3}{F,cc:z3}.*</record>
<transform id="molecule" process="createMolecule" xpath=".//cml:list/cml:array" from="." />
<transform process="delete" xpath=".//cml:scalar[@dictRef='cc:atomicNumber']" />
<transform process="pullup" xpath=".//cml:molecule" />
<transform process="delete" xpath=".//cml:list" />