atomicchargesspin

Orca log

Table 385. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idatomicchargesspin
nameAtomic charges and spin populations
pattern\s*-{10,}\s*$\s*MULLIKEN\sATOMIC\sCHARGES\sAND\sSPIN\s(POPULATIONS|DENSITIES)\s*
endPattern((?!-{10,}).)*$\s*
endPattern2~
endOffset1
repeat*
xml:baseatomicchargesspin.xml


Input. 

--------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
--------------------------------------------
   0 Cu:    0.478119    0.653774
   1 Cu:    0.478120    0.653775
   2 N :   -0.302401    0.087069
   3 N :   -0.302401    0.087069
   4 N :   -0.302401    0.087069
   5 N :   -0.302400    0.087068
   6 N :    0.315931   -0.004557
   7 N :    0.315930   -0.004556
   8 N :   -0.477804    0.093879
   9 N :   -0.477804    0.093879
  10 N :   -0.477804    0.093879
  11 N :   -0.477804    0.093879
  12 N :   -0.596140    0.000645
  13 N :   -0.596140    0.000645
  14 H :    0.268504   -0.001631
  15 H :    0.268504   -0.001631
  16 H :    0.268504   -0.001631
  17 H :    0.268504   -0.001631
  18 H :    0.244541   -0.001710
  19 H :    0.244541   -0.001710
  20 H :    0.244541   -0.001710
  21 H :    0.244541   -0.001710
  22 H :    0.283635   -0.002300
  23 H :    0.283635   -0.002300
  24 H :    0.283635   -0.002300
  25 H :    0.283635   -0.002300
  26 H :    0.243730   -0.000125
  27 H :    0.243730   -0.000125
  28 H :    0.262705   -0.000176
  29 H :    0.262705   -0.000176
  30 H :    0.262704   -0.000176
  31 H :    0.262704   -0.000176
Sum of atomic charges         :    2.0000000
Sum of atomic spin populations:    2.0000000

	

Output text. 

<comment class="example.output" id="atomicchargesspin">
         <module cmlx:templateRef="atomicchargesspin">
            <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
            <scalar dataType="xsd:double" dictRef="x:spinsum">-0.0000000</scalar>
            <array dataType="xsd:integer" dictRef="cc:serial" size="32">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
            <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cu Cu N N N N N N N N N N N N H H H H H H H H H H H H H H H H H H</array>
            <array dataType="xsd:double" dictRef="x:charge" size="32">0.469289 0.469287 -0.292692 -0.292691 -0.292694 -0.292694 0.318542 0.318540 -0.481730 -0.481730 -0.481730 -0.481730 -0.597426 -0.597426 0.267790 0.267790 0.267790 0.267790 0.244233 0.244233 0.244233 0.244233 0.282636 0.282636 0.282636 0.282636 0.244402 0.244402 0.262360 0.262360 0.262360 0.262360</array>
            <array dataType="xsd:double" dictRef="x:spin" size="32">0.618178 -0.618177 -0.023799 -0.023800 0.023799 0.023798 -0.000000 0.000002 0.087450 0.087450 -0.087450 -0.087450 0.000640 -0.000640 -0.001574 -0.001574 0.001574 0.001574 -0.001593 -0.001593 0.001593 0.001593 -0.002201 -0.002201 0.002201 0.002201 -0.000074 0.000074 -0.000080 -0.000080 0.000080 0.000080</array>
         </module>
	</comment>