loewdin

Orca log

Table 389. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idloewdin
nameLoewdin atomic charges
pattern\s*-{10,}\s*$\s*LOEWDIN\sATOMIC\sCHARGES\s*
endPattern((?!-{10,}).)*$\s*
endPattern2~
endOffset1
repeat*
xml:baseloewdin.xml


Input. 

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 O :   -0.168228
   1 O :   -0.179552
   2 H :    0.085567
   3 H :    0.034534
   4 H :    0.027223
   5 H :    0.081890
   6 O :   -0.309948
   7 C :    0.075544
   8 C :   -0.069700
   9 C :   -0.070619
  10 H :    0.000462
  11 H :    0.028464
  12 H :    0.023274
  13 H :    0.027059
  14 H :    0.030993
  15 H :    0.012906
  16 O :   -0.263879
  17 N :    0.065363
  18 N :    0.035438
  19 C :   -0.055862
  20 C :   -0.081573
  21 C :    0.086648
  22 C :    0.043026
  23 C :   -0.038364
  24 C :   -0.022781
  25 C :    0.010833
  26 C :    0.022212
  27 H :    0.033425
  28 H :    0.039272
  29 H :    0.031010
  30 H :    0.032703
  31 H :    0.045044
  32 H :    0.040696
  33 H :    0.018023
  34 H :    0.033863
  35 H :    0.043084
  36 H :    0.038351
  37 H :    0.035667
  38 H :    0.054584
  39 H :    0.077998
  40 H :    0.045348
	
	

Output text. 

<comment class="example.output" id="loewdin">
      <module cmlx:templateRef="loewdin">
         <module cmlx:templateRef="loewdin">
            <array dataType="xsd:integer" dictRef="cc:serial" size="41">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 32 33 34 35 36 37 38 39 40</array>
            <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O H H H H O C C C H H H H H H O N N C C C C C C C C H H H H H H H H H H H H H H</array>
            <array dataType="xsd:double" dictRef="x:charge" size="41">-0.168228 -0.179552 0.085567 0.034534 0.027223 0.081890 -0.309948 0.075544 -0.069700 -0.070619 0.000462 0.028464 0.023274 0.027059 0.030993 0.012906 -0.263879 0.065363 0.035438 -0.055862 -0.081573 0.086648 0.043026 -0.038364 -0.022781 0.010833 0.022212 0.033425 0.039272 0.031010 0.032703 0.045044 0.040696 0.018023 0.033863 0.043084 0.038351 0.035667 0.054584 0.077998 0.045348</array>
         </module>
      </module>	
	</comment>