l601.kinetic

Table 175. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl601.kinetic
namel601.kinetic
pattern\s*Orbital\senergies\sand\skinetic\senergies.*
endPattern\s*Total\skinetic\senergy\sfrom\sorbitals.*
endOffset1
repeat*
keeplast
xml:basel601/l601.kinetic.xml


Input. 

 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O              -100.785532        136.921007
   2         O               -18.848249         29.020287
   3         O               -18.847747         29.020614
   4         O               -18.847744         29.020463
   5         O               -18.846792         29.020119
   6         O               -14.270088         21.955172
   7         O               -14.267249         21.954951
   8         O               -10.043808         15.875942
   9         O               -10.023564         15.872794
  10         O               -10.013222         15.871295
  11         O                -9.986524         15.870611
  12         O                -9.986470         15.870178
  13         O                -9.984378         15.872008
  14         O                -9.231286         21.486659
  15         O                -7.057295         20.510317
  16         O                -7.045755         20.535902
  17         O                -7.043992         20.528841
  18         O                -1.145346          2.493845
  19         O                -1.143205          2.490849
  20         O                -0.983975          2.805098
  21         O                -0.982844          2.806138
  22         O                -0.869758          1.835361
  23         O                -0.822807          2.242895
  24         O                -0.773309          1.932196
  25         O                -0.744237          1.986205
  26         O                -0.672431          2.016262
  27         O                -0.653657          2.189628
  28         O                -0.599070          1.589441
  29         O                -0.551704          2.410257
  30         O                -0.527384          2.265650
  31         O                -0.500338          1.688480
  32         O                -0.496314          1.758639
  33         O                -0.494553          2.009330
  34         O                -0.493393          1.876348
  35         O                -0.481451          2.056579
  36         O                -0.469405          2.603260
  37         O                -0.454573          2.242507
  38         O                -0.440545          1.285478
  39         O                -0.401626          1.882922
  40         O                -0.399741          1.250932
  41         O                -0.379273          1.513915
  42         O                -0.342657          1.725814
  43         O                -0.315723          2.352751
  44         O                -0.297362          1.900985
  45         O                -0.292579          2.467758
  46         O                -0.287604          1.831360
  47         O                -0.280509          2.391828
  48         O                -0.275633          2.426731
  49         O                -0.270806          1.768077
  50         O                -0.260960          2.581789
  51         O                -0.254185          2.670975
  52         V                -0.148374          2.248471
  53         V                -0.140538          2.395096
  54         V                -0.081784          1.798807
  55         V                -0.058792          2.234942
  56         V                -0.047015          2.455673
  57         V                 0.034419          2.329288
  58         V                 0.060033          1.997497
  59         V                 0.064722          2.289020
  60         V                 0.087152          1.847686
  61         V                 0.119679          1.819160
  62         V                 0.133923          1.945317
  63         V                 0.174449          3.099009
  64         V                 0.181602          3.027095
  65         V                 0.189518          2.420983
  66         V                 0.193269          2.044115
  67         V                 0.197901          2.497869
  68         V                 0.247271          2.957833
  69         V                 0.270051          2.655458
  70         V                 0.308941          2.242272
  71         V                 0.340682          2.487159
  72         V                 0.346992          1.918260
  73         V                 0.362029          3.450913
  74         V                 0.375149          2.535542
  75         V                 0.413226          2.896989
  76         V                 0.424959          2.362819
  77         V                 0.426686          2.087853
  78         V                 0.434796          1.921435
  79         V                 0.456085          2.276236
  80         V                 0.490210          2.105097
  81         V                 0.494437          2.293743
  82         V                 0.501281          2.857478
  83         V                 0.505191          2.180706
  84         V                 0.507949          2.321007
  85         V                 0.537988          2.994540
  86         V                 0.553000          2.247913
  87         V                 0.558069          2.317745
  88         V                 0.615461          2.558107
  89         V                 0.629884          2.506163
  90         V                 0.639615          2.542911
  91         V                 0.654547          2.362108
  92         V                 0.660875          2.556226
  93         V                 0.694652          2.669952
  94         V                 0.698098          2.451376
  95         V                 0.709943          2.585325
  96         V                 0.710596          2.627316
  97         V                 0.723838          2.678024
  98         V                 0.744952          2.505624
  99         V                 0.758120          2.468315
 100         V                 0.770283          2.635503
 101         V                 0.778650          2.504138
 102         V                 0.806757          2.509003
 103         V                 0.834181          2.537480
 104         V                 0.843193          2.693022
 105         V                 0.844298          2.713790
 106         V                 0.859329          3.377957
 107         V                 0.863791          2.606601
 108         V                 0.877231          3.393390
 109         V                 0.887590          2.694398
 110         V                 0.905277          2.785863
 111         V                 0.925496          3.122809
 112         V                 0.935826          2.987047
 113         V                 0.951451          2.815353
 114         V                 0.960920          2.697483
 115         V                 0.996429          2.632309
 116         V                 1.000051          2.427736
 117         V                 1.016216          2.668498
 118         V                 1.056775          2.846506
 119         V                 1.095294          2.877174
 120         V                 1.112376          2.396616
 121         V                 1.114770          3.151297
 122         V                 1.160721          2.765070
 123         V                 1.185993          2.466452
 124         V                 1.186369          2.636490
 125         V                 1.196010          2.474533
 126         V                 1.224719          2.768487
 127         V                 1.265439          2.789468
 128         V                 1.285025          2.629728
 129         V                 1.303282          2.672095
 130         V                 1.325172          2.853473
 131         V                 1.335615          2.667338
 132         V                 1.350075          2.741460
 133         V                 1.355017          2.689070
 134         V                 1.378134          2.738519
 135         V                 1.407619          2.904465
 136         V                 1.414792          2.776894
 137         V                 1.511108          3.058171
 138         V                 1.569618          3.270883
 139         V                 1.586857          3.211751
 140         V                 1.590414          3.266256
 141         V                 1.599052          2.796900
 142         V                 1.620835          2.813883
 143         V                 1.637242          3.037249
 144         V                 1.649643          3.157837
 145         V                 1.682609          3.425596
 146         V                 1.707835          2.840781
 147         V                 1.710166          2.844066
 148         V                 1.712385          3.176837
 149         V                 1.742965          3.226998
 150         V                 1.767401          3.230263
 151         V                 1.796024          3.093252
 152         V                 1.814877          3.098678
 153         V                 1.836220          3.210490
 154         V                 1.841715          3.257155
 155         V                 1.853955          3.378156
 156         V                 1.881222          3.573036
 157         V                 1.918927          3.548564
 158         V                 1.945403          3.556289
 159         V                 1.988120          3.641875
 160         V                 2.010085          3.603703
 161         V                 2.010130          3.356408
 162         V                 2.016906          3.536625
 163         V                 2.040672          3.408043
 164         V                 2.045545          3.695625
 165         V                 2.092006          3.664822
 166         V                 2.116339          3.524557
 167         V                 2.131983          3.498928
 168         V                 2.147915          3.543309
 169         V                 2.263546          3.940922
 170         V                 2.293267          3.981926
 171         V                 2.355962          3.742291
 172         V                 2.365275          4.167720
 173         V                 2.397198          3.802240
 174         V                 2.428793          3.832090
 175         V                 2.447264          4.367464
 176         V                 2.488116          4.291211
 177         V                 2.512306          4.364405
 178         V                 2.549580          3.944620
 179         V                 2.581969          4.436691
 180         V                 2.590273          4.015444
 181         V                 2.663413          4.431338
 182         V                 2.678385          4.649832
 183         V                 2.693618          4.438040
 184         V                 2.775151          5.234664
 185         V                 2.780731          5.206473
 186         V                 2.791502          4.905692
 187         V                 2.807649          4.836009
 188         V                 2.897162          4.830735
 189         V                 2.958955          4.928834
 190         V                 2.962138          5.007672
 191         V                 3.061894          5.155176
 192         V                 3.243314          5.357766
 193         V                 3.546001          9.979568
 194         V                 3.654774         10.135106
 195         V                 3.736233         10.014416
 196         V                 3.813631         10.392223
 197         V                 3.844045         10.256569
 198         V                 3.897170         10.521726
 199         V                 3.912450         10.506803
 200         V                 3.978418         10.246858
 201         V                 3.983635         10.256151
 202         V                 4.148602         12.305423
 203         V                 4.211261         11.013127
 204         V                 4.273169         11.115687
 205         V                 4.557904         10.485760
 Total kinetic energy from orbitals= 1.093114881630D+03		
	

Output text. 

<comment class="example.output" id="l601.kinetic">
    	<module cmlx:templateRef="l601.kinetic">    	               
          <module>
             <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
             <array dataType="xsd:integer" dictRef="x:serial" size="205">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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205</array>
             <array dataType="xsd:string" dictRef="x:label" size="205">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
             <array dataType="xsd:double" dictRef="g:orbitalener" size="205">-100.785532 -18.848249 -18.847747 -18.847744 -18.846792 -14.270088 -14.267249 -10.043808 -10.023564 -10.013222 -9.986524 -9.986470 -9.984378 -9.231286 -7.057295 -7.045755 -7.043992 -1.145346 -1.143205 -0.983975 -0.982844 -0.869758 -0.822807 -0.773309 -0.744237 -0.672431 -0.653657 -0.599070 -0.551704 -0.527384 -0.500338 -0.496314 -0.494553 -0.493393 -0.481451 -0.469405 -0.454573 -0.440545 -0.401626 -0.399741 -0.379273 -0.342657 -0.315723 -0.297362 -0.292579 -0.287604 -0.280509 -0.275633 -0.270806 -0.260960 -0.254185 -0.148374 -0.140538 -0.081784 -0.058792 -0.047015 0.034419 0.060033 0.064722 0.087152 0.119679 0.133923 0.174449 0.181602 0.189518 0.193269 0.197901 0.247271 0.270051 0.308941 0.340682 0.346992 0.362029 0.375149 0.413226 0.424959 0.426686 0.434796 0.456085 0.490210 0.494437 0.501281 0.505191 0.507949 0.537988 0.553000 0.558069 0.615461 0.629884 0.639615 0.654547 0.660875 0.694652 0.698098 0.709943 0.710596 0.723838 0.744952 0.758120 0.770283 0.778650 0.806757 0.834181 0.843193 0.844298 0.859329 0.863791 0.877231 0.887590 0.905277 0.925496 0.935826 0.951451 0.960920 0.996429 1.000051 1.016216 1.056775 1.095294 1.112376 1.114770 1.160721 1.185993 1.186369 1.196010 1.224719 1.265439 1.285025 1.303282 1.325172 1.335615 1.350075 1.355017 1.378134 1.407619 1.414792 1.511108 1.569618 1.586857 1.590414 1.599052 1.620835 1.637242 1.649643 1.682609 1.707835 1.710166 1.712385 1.742965 1.767401 1.796024 1.814877 1.836220 1.841715 1.853955 1.881222 1.918927 1.945403 1.988120 2.010085 2.010130 2.016906 2.040672 2.045545 2.092006 2.116339 2.131983 2.147915 2.263546 2.293267 2.355962 2.365275 2.397198 2.428793 2.447264 2.488116 2.512306 2.549580 2.581969 2.590273 2.663413 2.678385 2.693618 2.775151 2.780731 2.791502 2.807649 2.897162 2.958955 2.962138 3.061894 3.243314 3.546001 3.654774 3.736233 3.813631 3.844045 3.897170 3.912450 3.978418 3.983635 4.148602 4.211261 4.273169 4.557904</array>
             <array dataType="xsd:double" dictRef="g:kineticener" size="205">136.921007 29.020287 29.020614 29.020463 29.020119 21.955172 21.954951 15.875942 15.872794 15.871295 15.870611 15.870178 15.872008 21.486659 20.510317 20.535902 20.528841 2.493845 2.490849 2.805098 2.806138 1.835361 2.242895 1.932196 1.986205 2.016262 2.189628 1.589441 2.410257 2.265650 1.688480 1.758639 2.009330 1.876348 2.056579 2.603260 2.242507 1.285478 1.882922 1.250932 1.513915 1.725814 2.352751 1.900985 2.467758 1.831360 2.391828 2.426731 1.768077 2.581789 2.670975 2.248471 2.395096 1.798807 2.234942 2.455673 2.329288 1.997497 2.289020 1.847686 1.819160 1.945317 3.099009 3.027095 2.420983 2.044115 2.497869 2.957833 2.655458 2.242272 2.487159 1.918260 3.450913 2.535542 2.896989 2.362819 2.087853 1.921435 2.276236 2.105097 2.293743 2.857478 2.180706 2.321007 2.994540 2.247913 2.317745 2.558107 2.506163 2.542911 2.362108 2.556226 2.669952 2.451376 2.585325 2.627316 2.678024 2.505624 2.468315 2.635503 2.504138 2.509003 2.537480 2.693022 2.713790 3.377957 2.606601 3.393390 2.694398 2.785863 3.122809 2.987047 2.815353 2.697483 2.632309 2.427736 2.668498 2.846506 2.877174 2.396616 3.151297 2.765070 2.466452 2.636490 2.474533 2.768487 2.789468 2.629728 2.672095 2.853473 2.667338 2.741460 2.689070 2.738519 2.904465 2.776894 3.058171 3.270883 3.211751 3.266256 2.796900 2.813883 3.037249 3.157837 3.425596 2.840781 2.844066 3.176837 3.226998 3.230263 3.093252 3.098678 3.210490 3.257155 3.378156 3.573036 3.548564 3.556289 3.641875 3.603703 3.356408 3.536625 3.408043 3.695625 3.664822 3.524557 3.498928 3.543309 3.940922 3.981926 3.742291 4.167720 3.802240 3.832090 4.367464 4.291211 4.364405 3.944620 4.436691 4.015444 4.431338 4.649832 4.438040 5.234664 5.206473 4.905692 4.836009 4.830735 4.928834 5.007672 5.155176 5.357766 9.979568 10.135106 10.014416 10.392223 10.256569 10.521726 10.506803 10.246858 10.256151 12.305423 11.013127 11.115687 10.485760</array>
          </module>
          <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.093114881630D+03</scalar>
       	</module> 	    
    </comment>