l601.kinetic

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l601.kinetic
name l601.kinetic
pattern \s*Orbitalsen ergiessandskineticsenergies.*
endPattern \s*Totalsk ineticsenergysfromsorbitals.*
endOffset 1
repeat *
keep last
xml:base l601/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>

Template definition.

<template pattern="\s*Orbital\senergies\sand\skinetic\senergies.*" endPattern="\s*Orbital\senergies\sand\skinetic\senergies.*" endPattern2="\s*Total\skinetic\senergy\sfrom\sorbitals.*" endOffset="0" repeat="*">  <record>\s*Orbital\senergies\sand\skinetic\senergies\s*\({A,g:spintype}\):\s*</record>  <record />  <record repeat="*" makeArray="true">{I,x:serial}{A,x:label}{F,g:orbitalener}{F,g:kineticener}</record>
    </template>
<record>\s*Total\skinetic\senergy\sfrom\sorbitals\s*={A,g:totalkineticener}</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />