populations

Table 459. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idpopulations
pattern\s*atom\s*charge.*
endPattern\s*\w.*$\s*
endPattern2~
endOffset1
xml:basepopulations.xml


Input. 

 atom      charge    n(s)      n(p)      n(d)      n(f)      n(g)
   1c     -0.05111   3.23232   2.77390   0.04488
   2c      0.05267   3.24420   2.65701   0.04612
   3c     -0.04145   3.22136   2.77473   0.04535
   4c     -0.05618   3.23473   2.77618   0.04528
   5c     -0.03783   3.22845   2.76448   0.04491
   6c      0.01836   3.25271   2.68472   0.04422
   7c     -0.01972   3.23112   2.74372   0.04488
   8c     -0.02691   3.22806   2.75448   0.04437
   9c      0.00406   3.24437   2.70298   0.04860
  10c     -0.01023   3.24625   2.71758   0.04640
  11c     -0.01023   3.24625   2.71758   0.04640
  12c     -0.05618   3.23473   2.77618   0.04528
  13c     -0.05111   3.23232   2.77390   0.04488
  14c      0.05267   3.24420   2.65701   0.04612
  15c     -0.04145   3.22136   2.77473   0.04535
  16c     -0.06107   3.25312   2.76244   0.04551
  17c     -0.00220   3.26197   2.69741   0.04282
  18c     -0.00220   3.26197   2.69741   0.04282
  19c      0.01836   3.25271   2.68472   0.04422
  20c     -0.03783   3.22845   2.76448   0.04491
  21c     -0.01972   3.23112   2.74372   0.04488
  22c     -0.11931   3.29464   2.77667   0.04800
  23c      0.13552   3.32267   2.48978   0.05204
  24c     -0.11931   3.29464   2.77667   0.04800
  25c     -0.11931   3.29464   2.77667   0.04800
  26c     -0.01023   3.24625   2.71758   0.04640
  27c     -0.02691   3.22806   2.75448   0.04437
  28c      0.00406   3.24437   2.70298   0.04860
  29c     -0.01023   3.24625   2.71758   0.04640
  30c     -0.05111   3.23232   2.77390   0.04488
  31c      0.05267   3.24420   2.65701   0.04612
  32c     -0.04145   3.22136   2.77473   0.04535
  33c     -0.05618   3.23473   2.77618   0.04528
  34c     -0.01023   3.24625   2.71758   0.04640
  35c      0.00406   3.24437   2.70298   0.04860
  36c     -0.01023   3.24625   2.71758   0.04640
  37c     -0.02691   3.22806   2.75448   0.04437
  38c     -0.04145   3.22136   2.77473   0.04535
  39c     -0.05111   3.23232   2.77390   0.04488
  40c      0.05267   3.24420   2.65701   0.04612
  41c     -0.05618   3.23473   2.77618   0.04528
  42c     -0.05618   3.23473   2.77618   0.04528
  43c      0.05267   3.24420   2.65701   0.04612
  44c     -0.04145   3.22136   2.77473   0.04535
  45c     -0.05111   3.23232   2.77390   0.04488
  46c     -0.05618   3.23473   2.77618   0.04528
  47c      0.05267   3.24420   2.65701   0.04612
  48c     -0.04145   3.22136   2.77473   0.04535
  49c     -0.05111   3.23232   2.77390   0.04488
  50c     -0.03783   3.22845   2.76448   0.04491
  51c      0.01836   3.25271   2.68472   0.04422
  52c     -0.01972   3.23112   2.74372   0.04488
  53c      0.03807   3.20095   2.71311   0.04787
  54c     -0.05619   3.22690   2.78163   0.04766
  55c     -0.06107   3.25312   2.76244   0.04551
  56c     -0.00220   3.26197   2.69741   0.04282
  57c     -0.00220   3.26197   2.69741   0.04282
  58c     -0.06107   3.25312   2.76244   0.04551
  59c     -0.03783   3.22845   2.76448   0.04491
  60c     -0.01972   3.23112   2.74372   0.04488
  61c      0.01836   3.25271   2.68472   0.04422
  62c     -0.01479   3.28840   2.67578   0.05061
  63c     -0.01479   3.28840   2.67578   0.05061
  64c     -0.01479   3.28840   2.67578   0.05061
  65c     -0.01479   3.28840   2.67578   0.05061
  66c     -0.05619   3.22690   2.78163   0.04766
  67c     -0.06107   3.25312   2.76244   0.04551
  68c      0.03807   3.20095   2.71311   0.04787
  69c     -0.03783   3.22845   2.76448   0.04491
  70c     -0.06107   3.25312   2.76244   0.04551
  71c     -0.00220   3.26197   2.69741   0.04282
  72c     -0.00220   3.26197   2.69741   0.04282
  73c      0.01836   3.25271   2.68472   0.04422
  74c     -0.01972   3.23112   2.74372   0.04488
  75c      0.03807   3.20095   2.71311   0.04787
  76c     -0.05619   3.22690   2.78163   0.04766
  77c     -0.01972   3.23112   2.74372   0.04488
  78c      0.01836   3.25271   2.68472   0.04422
  79c     -0.03783   3.22845   2.76448   0.04491
  80c     -0.01479   3.28840   2.67578   0.05061
  81c     -0.01479   3.28840   2.67578   0.05061
  82c     -0.06107   3.25312   2.76244   0.04551
  83sc     0.90189   2.11188   6.17957   1.72652   0.08014
  84sc     0.78471   2.11747   6.16853   1.83477   0.09452	
  
	

Input. 

atom          charge    n(s)      n(p)      n(d)      n(f)      n(g)
  1 c          0.38831   2.82152   2.78257   0.00760   0.00000   0.00000
  2 c         -0.28006   2.96303   3.31384   0.00319   0.00000   0.00000
  3 c         -0.29805   2.95382   3.34117   0.00306   0.00000   0.00000
  4 c          0.30863   2.81657   2.86796   0.00684   0.00000   0.00000
  5 c         -0.26135   2.95502   3.30331   0.00302   0.00000   0.00000
  6 c         -0.27931   2.96474   3.31137   0.00321   0.00000   0.00000
  7 h          0.23929   0.76071   0.00000   0.00000   0.00000   0.00000
  8 h          0.22228   0.77772   0.00000   0.00000   0.00000   0.00000
  9 h          0.23891   0.76109   0.00000   0.00000   0.00000   0.00000
 10 h          0.23958   0.76042   0.00000   0.00000   0.00000   0.00000
 11 f         -0.32883   3.82079   5.50537   0.00267   0.00000   0.00000
 12 o         -0.64730   3.65574   4.98631   0.00526   0.00000   0.00000
 13 h          0.45789   0.54211   0.00000   0.00000   0.00000   0.00000
 	
	

Output text. 

<comment class="example.output" id="populations">	  
  		<module cmlx:templateRef="populations">
  			<array dataType="xsd:integer" size="84" dictRef="cc:serial">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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
  			<array dataType="xsd:string" size="84" dictRef="cc:atomType">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 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" size="84" dictRef="x:charge">-0.05111 0.05267 -0.04145 -0.05618 -0.03783 0.01836 -0.01972 -0.02691 0.00406 -0.01023 -0.01023 -0.05618 -0.05111 0.05267 -0.04145 -0.06107 -0.0022 -0.0022 0.01836 -0.03783 -0.01972 -0.11931 0.13552 -0.11931 -0.11931 -0.01023 -0.02691 0.00406 -0.01023 -0.05111 0.05267 -0.04145 -0.05618 -0.01023 0.00406 -0.01023 -0.02691 -0.04145 -0.05111 0.05267 -0.05618 -0.05618 0.05267 -0.04145 -0.05111 -0.05618 0.05267 -0.04145 -0.05111 -0.03783 0.01836 -0.01972 0.03807 -0.05619 -0.06107 -0.0022 -0.0022 -0.06107 -0.03783 -0.01972 0.01836 -0.01479 -0.01479 -0.01479 -0.01479 -0.05619 -0.06107 0.03807 -0.03783 -0.06107 -0.0022 -0.0022 0.01836 -0.01972 0.03807 -0.05619 -0.01972 0.01836 -0.03783 -0.01479 -0.01479 -0.06107 0.90189 0.78471</array>
  			<array dataType="xsd:double" size="84" dictRef="x:s">3.23232 3.2442 3.22136 3.23473 3.22845 3.25271 3.23112 3.22806 3.24437 3.24625 3.24625 3.23473 3.23232 3.2442 3.22136 3.25312 3.26197 3.26197 3.25271 3.22845 3.23112 3.29464 3.32267 3.29464 3.29464 3.24625 3.22806 3.24437 3.24625 3.23232 3.2442 3.22136 3.23473 3.24625 3.24437 3.24625 3.22806 3.22136 3.23232 3.2442 3.23473 3.23473 3.2442 3.22136 3.23232 3.23473 3.2442 3.22136 3.23232 3.22845 3.25271 3.23112 3.20095 3.2269 3.25312 3.26197 3.26197 3.25312 3.22845 3.23112 3.25271 3.2884 3.2884 3.2884 3.2884 3.2269 3.25312 3.20095 3.22845 3.25312 3.26197 3.26197 3.25271 3.23112 3.20095 3.2269 3.23112 3.25271 3.22845 3.2884 3.2884 3.25312 2.11188 2.11747</array>
  			<array dataType="xsd:double" size="84" dictRef="x:p">2.7739 2.65701 2.77473 2.77618 2.76448 2.68472 2.74372 2.75448 2.70298 2.71758 2.71758 2.77618 2.7739 2.65701 2.77473 2.76244 2.69741 2.69741 2.68472 2.76448 2.74372 2.77667 2.48978 2.77667 2.77667 2.71758 2.75448 2.70298 2.71758 2.7739 2.65701 2.77473 2.77618 2.71758 2.70298 2.71758 2.75448 2.77473 2.7739 2.65701 2.77618 2.77618 2.65701 2.77473 2.7739 2.77618 2.65701 2.77473 2.7739 2.76448 2.68472 2.74372 2.71311 2.78163 2.76244 2.69741 2.69741 2.76244 2.76448 2.74372 2.68472 2.67578 2.67578 2.67578 2.67578 2.78163 2.76244 2.71311 2.76448 2.76244 2.69741 2.69741 2.68472 2.74372 2.71311 2.78163 2.74372 2.68472 2.76448 2.67578 2.67578 2.76244 6.17957 6.16853</array>
  			<array dataType="xsd:double" size="84" dictRef="x:d">0.04488 0.04612 0.04535 0.04528 0.04491 0.04422 0.04488 0.04437 0.0486 0.0464 0.0464 0.04528 0.04488 0.04612 0.04535 0.04551 0.04282 0.04282 0.04422 0.04491 0.04488 0.048 0.05204 0.048 0.048 0.0464 0.04437 0.0486 0.0464 0.04488 0.04612 0.04535 0.04528 0.0464 0.0486 0.0464 0.04437 0.04535 0.04488 0.04612 0.04528 0.04528 0.04612 0.04535 0.04488 0.04528 0.04612 0.04535 0.04488 0.04491 0.04422 0.04488 0.04787 0.04766 0.04551 0.04282 0.04282 0.04551 0.04491 0.04488 0.04422 0.05061 0.05061 0.05061 0.05061 0.04766 0.04551 0.04787 0.04491 0.04551 0.04282 0.04282 0.04422 0.04488 0.04787 0.04766 0.04488 0.04422 0.04491 0.05061 0.05061 0.04551 1.72652 1.83477</array>
  			<array dataType="xsd:double" size="84" dictRef="x:f">-1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 0.08014 0.09452</array>
  			<array dataType="xsd:double" size="84" dictRef="x:g">-1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0</array> 
  		</module>
  	</comment>

Output text. 

<comment class="example.output" id="populations2">
  	 	<module cmlx:templateRef="populations">
           <array dataType="xsd:integer" dictRef="cc:serial" size="43">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 41 42 43</array>
           <array dataType="xsd:string" dictRef="cc:atomType" size="43">fe n n n n n n n n n n n n n n n n n n n n n n n n c c c c c c h h h h h h h h h h h h</array>
           <array dataType="xsd:double" dictRef="x:charge" size="43">0.29209 -0.10253 -0.10253 -0.08969 -0.08969 0.03584 0.03584 -0.05936 -0.05936 -0.05027 -0.05027 -0.12596 -0.12596 -0.06467 -0.06467 -0.05369 -0.05369 -0.13139 -0.13139 -0.05562 -0.05562 -0.05202 -0.05202 -0.12955 -0.12955 0.06453 0.06453 0.06052 0.06052 0.05740 0.05740 0.21683 0.21683 0.29732 0.29732 0.21652 0.21652 0.29719 0.29719 0.22385 0.22385 0.29871 0.29871</array>
           <array dataType="xsd:double" dictRef="x:s" size="43">6.56555 3.61036 3.61036 3.60363 3.60363 3.53412 3.53412 3.75597 3.75597 3.39404 3.39404 3.72530 3.72530 3.76035 3.76035 3.39827 3.39827 3.72335 3.72335 3.75380 3.75380 3.39753 3.39753 3.72863 3.72863 3.18400 3.18400 3.18672 3.18672 3.18729 3.18729 0.76036 0.76036 0.66526 0.66526 0.76061 0.76061 0.66538 0.66538 0.75298 0.75298 0.66385 0.66385</array>
           <array dataType="xsd:double" dictRef="x:p" size="43">12.59879 3.40843 3.40843 3.40223 3.40223 3.33958 3.33958 3.19854 3.19854 3.57129 3.57129 3.29380 3.29380 3.19950 3.19950 3.57026 3.57026 3.30131 3.30131 3.19693 3.19693 3.56937 3.56937 3.29371 3.29371 2.60852 2.60852 2.60995 2.60995 2.60963 2.60963 0.02281 0.02281 0.03742 0.03742 0.02287 0.02287 0.03743 0.03743 0.02317 0.02317 0.03744 0.03744</array>
           <array dataType="xsd:double" dictRef="x:d" size="43">6.54256 0.07828 0.07828 0.07832 0.07832 0.08479 0.08479 0.09683 0.09683 0.07849 0.07849 0.09890 0.09890 0.09680 0.09680 0.07871 0.07871 0.09876 0.09876 0.09686 0.09686 0.07867 0.07867 0.09922 0.09922 0.12691 0.12691 0.12672 0.12672 0.12939 0.12939 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1</array>
           <array dataType="xsd:double" dictRef="x:f" size="43">0.00101 0.00547 0.00547 0.00550 0.00550 0.00567 0.00567 0.00801 0.00801 0.00644 0.00644 0.00795 0.00795 0.00802 0.00802 0.00645 0.00645 0.00798 0.00798 0.00803 0.00803 0.00645 0.00645 0.00799 0.00799 0.01605 0.01605 0.01610 0.01610 0.01628 0.01628 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1</array>
           <array dictRef="x:g" size="43">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1</array>
        </module>  	
  	</comment>