spin.density

Turbomole log

Table 461. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idspin.density
nameUnpaired electrons from D(alpha)-D(beta)
pattern\s*Unpaired\selectrons\sfrom\sD\(alpha\)-D\(beta\).*
endPattern\s*\S+.*$\s*
endPattern2~
endOffset1
xml:basespin.density.xml


Input. 

		 Unpaired electrons from D(alpha)-D(beta)

 atom      total     n(s)      n(p)      n(d)      n(f)      n(g)
   1c      0.02700   0.00135   0.02536   0.00029
   3c      0.01605   0.00102   0.01501   0.00002
   4c      0.02714   0.00248   0.02470  -0.00004
   6c     -0.01168  -0.00306  -0.00944   0.00083
   7c      0.03551   0.00180   0.03336   0.00034
   8c     -0.01309  -0.00207  -0.01131   0.00029
   9c      0.01818   0.00156   0.01678  -0.00017
  12c      0.02714   0.00248   0.02470  -0.00004
  13c      0.02700   0.00135   0.02536   0.00029
  15c      0.01605   0.00102   0.01501   0.00002
  16c      0.01467  -0.00122   0.01485   0.00105
  17c      0.09443   0.00511   0.08865   0.00066
  18c      0.09443   0.00511   0.08865   0.00066
  19c     -0.01168  -0.00306  -0.00944   0.00083
  21c      0.03551   0.00180   0.03336   0.00034
  27c     -0.01309  -0.00207  -0.01131   0.00029
  28c      0.01818   0.00156   0.01678  -0.00017
  30c      0.02700   0.00135   0.02536   0.00029
  32c      0.01605   0.00102   0.01501   0.00002
  33c      0.02714   0.00248   0.02470  -0.00004
  35c      0.01818   0.00156   0.01678  -0.00017
  37c     -0.01309  -0.00207  -0.01131   0.00029
  38c      0.01605   0.00102   0.01501   0.00002
  39c      0.02700   0.00135   0.02536   0.00029
  41c      0.02714   0.00248   0.02470  -0.00004
  42c      0.02714   0.00248   0.02470  -0.00004
  44c      0.01605   0.00102   0.01501   0.00002
  45c      0.02700   0.00135   0.02536   0.00029
  46c      0.02714   0.00248   0.02470  -0.00004
  48c      0.01605   0.00102   0.01501   0.00002
  49c      0.02700   0.00135   0.02536   0.00029
  51c     -0.01168  -0.00306  -0.00944   0.00083
  52c      0.03551   0.00180   0.03336   0.00034
  54c      0.05838   0.00354   0.05454   0.00030
  55c      0.01467  -0.00122   0.01485   0.00105
  56c      0.09443   0.00511   0.08865   0.00066
  57c      0.09443   0.00511   0.08865   0.00066
  58c      0.01467  -0.00122   0.01485   0.00105
  60c      0.03551   0.00180   0.03336   0.00034
  61c     -0.01168  -0.00306  -0.00944   0.00083
  62c      0.06477   0.00411   0.05957   0.00109
  63c      0.06477   0.00411   0.05957   0.00109
  64c      0.06477   0.00411   0.05957   0.00109
  65c      0.06477   0.00411   0.05957   0.00109
  66c      0.05838   0.00354   0.05454   0.00030
  67c      0.01467  -0.00122   0.01485   0.00105
  70c      0.01467  -0.00122   0.01485   0.00105
  71c      0.09443   0.00511   0.08865   0.00066
  72c      0.09443   0.00511   0.08865   0.00066
  73c     -0.01168  -0.00306  -0.00944   0.00083
  74c      0.03551   0.00180   0.03336   0.00034
  76c      0.05838   0.00354   0.05454   0.00030
  77c      0.03551   0.00180   0.03336   0.00034
  78c     -0.01168  -0.00306  -0.00944   0.00083
  80c      0.06477   0.00411   0.05957   0.00109
  81c      0.06477   0.00411   0.05957   0.00109
  82c      0.01467  -0.00122   0.01485   0.00105
  83sc    -0.03574  -0.00302  -0.00662  -0.02601  -0.00010
  84sc     0.33292  -0.00243   0.00729   0.32192   0.00614

	

Output text. 

<comment class="example.output" id="spin.density">
		<module cmlx:lineCount="62" cmlx:templateRef="spin.density">
	        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 3 4 6 7 8 9 12 13 15 16 17 18 19 21 27 28 30 32 33 35 37 38 39 41 42 44 45 46 48 49 51 52 54 55 56 57 58 60 61 62 63 64 65 66 67 70 71 72 73 74 76 77 78 80 81 82 83 84</array>
	        <array dataType="xsd:string" dictRef="cc:atomType" size="59">c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c sc sc</array>
	        <array dataType="xsd:double" dictRef="t:unpairedTotal" size="59">0.027 0.01605 0.02714 -0.01168 0.03551 -0.01309 0.01818 0.02714 0.027 0.01605 0.01467 0.09443 0.09443 -0.01168 0.03551 -0.01309 0.01818 0.027 0.01605 0.02714 0.01818 -0.01309 0.01605 0.027 0.02714 0.02714 0.01605 0.027 0.02714 0.01605 0.027 -0.01168 0.03551 0.05838 0.01467 0.09443 0.09443 0.01467 0.03551 -0.01168 0.06477 0.06477 0.06477 0.06477 0.05838 0.01467 0.01467 0.09443 0.09443 -0.01168 0.03551 0.05838 0.03551 -0.01168 0.06477 0.06477 0.01467 -0.03574 0.33292</array>
        </module>
	</comment>