quadrupole

Orca log

Table 405. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idquadrupole
nameQuadrupole moment
pattern\s*-{20,}\s*$\s*QUADRUPOLE\sMOMENT.*
endPattern\s*TOT
endPattern2~
endOffset1
repeat*
xml:basequadrupole.xml


Input. 

------------------------
QUADRUPOLE MOMENT (A.U.)
------------------------

                XX           YY           ZZ           XY           XZ           YZ
  NUC       309.71894    532.88655      1.56654    194.61613    -18.36476    -25.54123
  EL       -336.59758   -568.46250    -37.10241   -194.83123     18.01215     25.52800
  TOT       -26.87864    -35.57595    -35.53587     -0.21510     -0.35261     -0.01323
	

Output text. 

<comment class="example.output" id="quadrupole">
		<module cmlx:templateRef="quadrupole">
        	<array dataType="xsd:double" dictRef="cc:quadrupole" size="18">309.71894 -336.59758 -26.87864 532.88655 -568.46250 -35.57595 1.56654 -37.10241 -35.53587 194.61613 -194.83123 -0.21510 -18.36476 18.01215 -0.35261 -25.54123 25.52800 -0.01323</array>
		</module>
	</comment>