spin.density ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | spin.density |
| name | Unpaired electrons from D(alpha)-D(beta) |
| pattern | \s*Unpaired\selectrons\sfrom\sD\(alpha\)-D\(beta\).* |
| endPattern | \s*\S+.*$\s* |
| endPattern2 | ~ |
| endOffset | 1 |
| xml:base | population/spin.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 ​
xml
<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>Template definition ​
xml
<record repeat="3" />
<record repeat="*" makeArray="true">\s+{I,cc:serial}{A,cc:atomType}\s+{F,t:unpairedTotal}.*</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />