spectrum¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole control file |
| id | spectrum |
| name | Vibrational spectrum |
| pattern | \s*\u0024vibrational\sspectrum.* |
| endPattern | \s*\u0024.* |
| endPattern2 | ~ |
| xml:base | vibrations/spectrum.xml |
Input
$vibrational spectrum
# mode symmetry wave number IR intensity selection rules
# cm**(-1) km/mol IR RAMAN
1 0.00 0.00000 - -
2 0.00 0.00000 - -
3 0.00 0.00000 - -
4 0.00 0.00000 - -
5 0.00 0.00000 - -
6 0.00 0.00000 - -
7 a 36.62 0.50306 YES YES
8 a 40.17 0.08176 YES YES
9 a 41.40 0.13467 YES YES
10 a 43.34 2.45364 YES YES
11 a 48.07 0.70156 YES YES
12 a 64.06 0.75864 YES YES
13 a 85.33 0.08129 YES YES
14 a 89.16 0.86704 YES YES
15 a 96.72 0.73974 YES YES
16 a 120.05 5.13465 YES YES
17 a 121.35 1.09057 YES YES
18 a 133.89 0.24374 YES YES
19 a 157.66 6.51374 YES YES
20 a 173.90 1.37470 YES YES
21 a 189.50 1.55454 YES YES
22 a 193.76 5.83083 YES YES
23 a 207.50 0.38978 YES YES
24 a 211.56 2.80634 YES YES
25 a 231.14 0.49278 YES YES
26 a 231.71 0.96929 YES YES
27 a 251.61 0.07472 YES YES
28 a 269.06 7.55333 YES YES
29 a 272.67 3.52789 YES YES
30 a 289.02 0.92380 YES YES
31 a 350.20 1.67603 YES YES
32 a 368.38 0.10502 YES YES
33 a 370.32 0.69205 YES YES
34 a 378.01 0.25235 YES YES
35 a 389.35 14.29104 YES YES
36 a 396.46 43.39834 YES YES
37 a 428.05 1.71720 YES YES
38 a 437.37 15.54808 YES YES
39 a 441.86 4.48703 YES YES
40 a 447.58 3.70774 YES YES
41 a 454.55 24.35391 YES YES
42 a 470.84 1.64084 YES YES
43 a 476.33 9.66744 YES YES
44 a 480.21 1.95730 YES YES
45 a 483.98 113.27457 YES YES
46 a 487.49 2.60486 YES YES
47 a 499.32 7.66357 YES YES
48 a 499.76 2.07700 YES YES
49 a 545.87 8.54488 YES YES
50 a 567.00 0.06595 YES YES
51 a 570.17 0.32067 YES YES
52 a 644.03 3.16863 YES YES
53 a 659.30 8.86870 YES YES
54 a 663.14 0.04802 YES YES
55 a 663.60 0.34199 YES YES
56 a 665.63 1.55084 YES YES
57 a 667.34 7.24006 YES YES
58 a 674.63 0.46597 YES YES
59 a 678.43 5.96902 YES YES
60 a 683.62 46.07586 YES YES
61 a 707.67 11.11572 YES YES
62 a 762.06 18.94156 YES YES
63 a 762.35 4.78970 YES YES
64 a 765.78 65.91267 YES YES
65 a 770.99 53.64301 YES YES
66 a 774.51 48.51363 YES YES
67 a 775.34 5.30979 YES YES
68 a 783.41 82.28102 YES YES
69 a 787.25 0.81957 YES YES
70 a 788.42 1.76938 YES YES
71 a 790.23 67.49253 YES YES
72 a 790.73 1.36736 YES YES
73 a 793.33 110.01385 YES YES
74 a 840.88 0.30885 YES YES
75 a 842.01 0.16147 YES YES
76 a 874.59 0.35831 YES YES
77 a 887.15 165.77529 YES YES
78 a 921.03 0.18631 YES YES
79 a 922.91 0.52549 YES YES
80 a 924.70 2.62152 YES YES
81 a 925.64 1.25774 YES YES
82 a 974.86 0.01019 YES YES
83 a 975.08 1.39581 YES YES
84 a 1002.34 0.17983 YES YES
85 a 1003.05 0.03377 YES YES
86 a 1006.63 0.15445 YES YES
87 a 1007.22 0.35904 YES YES
88 a 1009.10 0.68753 YES YES
89 a 1014.32 0.18807 YES YES
90 a 1029.71 47.20371 YES YES
91 a 1045.78 0.02031 YES YES
92 a 1046.05 0.18437 YES YES
93 a 1048.83 0.11820 YES YES
94 a 1049.30 0.10023 YES YES
95 a 1053.82 55.89307 YES YES
96 a 1054.13 17.14658 YES YES
97 a 1056.44 6.68461 YES YES
98 a 1060.49 11.43227 YES YES
99 a 1062.73 0.15656 YES YES
100 a 1065.70 5.85511 YES YES
101 a 1067.07 14.10847 YES YES
102 a 1069.28 4.89277 YES YES
103 a 1071.75 1.90627 YES YES
104 a 1080.98 68.53581 YES YES
105 a 1098.55 3.51996 YES YES
106 a 1099.27 13.73476 YES YES
107 a 1104.86 11.75431 YES YES
108 a 1106.76 0.55624 YES YES
109 a 1140.42 14.68352 YES YES
110 a 1140.85 18.01342 YES YES
111 a 1149.83 182.75683 YES YES
112 a 1155.00 1.65086 YES YES
113 a 1155.15 12.49293 YES YES
114 a 1166.76 1.44401 YES YES
115 a 1172.59 43.08788 YES YES
116 a 1179.40 4.96498 YES YES
117 a 1179.75 10.14214 YES YES
118 a 1188.70 1.55687 YES YES
119 a 1189.73 1.41295 YES YES
120 a 1194.67 56.28829 YES YES
121 a 1268.12 195.68296 YES YES
122 a 1299.28 2.67109 YES YES
123 a 1305.83 12.61172 YES YES
124 a 1315.24 4.83227 YES YES
125 a 1325.02 4.68102 YES YES
126 a 1325.32 10.27509 YES YES
127 a 1353.05 0.58298 YES YES
128 a 1354.58 11.65330 YES YES
129 a 1371.85 3.42663 YES YES
130 a 1373.54 34.09342 YES YES
131 a 1376.06 29.80549 YES YES
132 a 1376.99 124.11764 YES YES
133 a 1388.14 3.93706 YES YES
134 a 1388.89 4.22487 YES YES
135 a 1410.95 30.09804 YES YES
136 a 1474.02 66.67929 YES YES
137 a 1474.90 25.47718 YES YES
138 a 1480.50 12.48980 YES YES
139 a 1483.42 16.35389 YES YES
140 a 1496.98 76.60798 YES YES
141 a 1497.78 32.79911 YES YES
142 a 1510.26 53.02153 YES YES
143 a 1517.56 28.34557 YES YES
144 a 1517.98 10.35080 YES YES
145 a 1547.59 8.52136 YES YES
146 a 1548.26 17.60833 YES YES
147 a 1587.94 18.86752 YES YES
148 a 1590.62 316.46147 YES YES
149 a 1640.96 258.78896 YES YES
150 a 1645.88 4.55152 YES YES
151 a 1648.12 33.15028 YES YES
152 a 1661.32 6.34182 YES YES
153 a 1662.24 0.05988 YES YES
154 a 1668.39 14.44724 YES YES
155 a 1681.53 68.96780 YES YES
156 a 1683.27 67.26224 YES YES
157 a 1690.23 214.39761 YES YES
158 a 1692.51 33.61017 YES YES
159 a 1697.55 327.97234 YES YES
160 a 3223.16 2.95376 YES YES
161 a 3224.73 3.33212 YES YES
162 a 3225.22 0.50373 YES YES
163 a 3225.85 1.72424 YES YES
164 a 3227.83 3.44863 YES YES
165 a 3227.95 1.85920 YES YES
166 a 3229.90 20.08225 YES YES
167 a 3231.15 0.89031 YES YES
168 a 3237.21 4.44297 YES YES
169 a 3237.88 2.55868 YES YES
170 a 3238.10 4.70313 YES YES
171 a 3240.20 4.96990 YES YES
172 a 3241.00 0.72098 YES YES
173 a 3242.50 5.41098 YES YES
174 a 3243.83 0.45160 YES YES
175 a 3244.11 10.41806 YES YES
176 a 3248.13 5.78452 YES YES
177 a 3248.38 4.15018 YES YES
178 a 3248.70 1.96708 YES YES
179 a 3249.37 0.08464 YES YES
180 a 3251.10 11.41194 YES YES
181 a 3253.64 3.60516 YES YES
182 a 3259.38 2.00534 YES YES
183 a 3260.55 1.04592 YES YES
Input
$vibrational spectrum
# mode symmetry wave number IR intensity selection rules
# cm**(-1) km/mol IR RAMAN
1 -0.00 0.00000 - -
2 0.00 0.00000 - -
3 0.00 0.00000 - -
4 0.00 0.00000 - -
5 0.00 0.00000 - -
6 0.00 0.00000 - -
7 a1" 1.32 0.00000 NO NO
8 e1' 23.48 3.52749 YES NO
9 e1' 23.48 3.52749 YES NO
10 e1" 130.45 0.00000 NO YES
11 e1" 130.45 0.00000 NO YES
12 e1' 203.11 0.36540 YES NO
13 e1' 203.11 0.36540 YES NO
14 a1' 224.51 0.00000 NO YES
15 a2" 355.19 91.94174 YES NO
16 e2" 630.26 0.00000 NO NO
17 e2" 630.26 0.00000 NO NO
18 e2' 637.67 0.00000 NO YES
19 e2' 637.67 0.00000 NO YES
20 e1" 763.08 0.00000 NO YES
21 e1" 763.08 0.00000 NO YES
22 e1' 780.70 0.00143 YES NO
23 e1' 780.70 0.00143 YES NO
24 a2" 783.92 427.43367 YES NO
25 a1' 795.26 0.00000 NO YES
26 e2" 856.47 0.00000 NO NO
27 e2" 856.47 0.00000 NO NO
28 e2' 857.60 0.00000 NO YES
29 e2' 857.60 0.00000 NO YES
30 e2" 887.67 0.00000 NO NO
31 e2" 887.67 0.00000 NO NO
32 e2' 896.55 0.00000 NO YES
33 e2' 896.55 0.00000 NO YES
34 e1" 1030.52 0.00000 NO YES
35 e1" 1030.52 0.00000 NO YES
36 e1' 1032.77 40.98600 YES NO
37 e1' 1032.77 40.98600 YES NO
38 e2" 1074.66 0.00000 NO NO
39 e2" 1074.66 0.00000 NO NO
40 e2' 1077.32 0.00000 NO YES
41 e2' 1077.32 0.00000 NO YES
42 a2" 1153.32 2.23427 YES NO
43 a1' 1155.11 0.00000 NO YES
44 a1" 1280.88 0.00000 NO NO
45 a2' 1281.05 0.00000 NO NO
46 e2" 1394.66 0.00000 NO NO
47 e2" 1394.66 0.00000 NO NO
48 e2' 1396.95 0.00000 NO YES
49 e2' 1396.95 0.00000 NO YES
50 e1" 1467.60 0.00000 NO YES
51 e1" 1467.60 0.00000 NO YES
52 e1' 1471.56 0.21692 YES NO
53 e1' 1471.56 0.21692 YES NO
54 e2" 3230.84 0.00000 NO NO
55 e2" 3230.84 0.00000 NO NO
56 e2' 3231.19 0.00000 NO YES
57 e2' 3231.19 0.00000 NO YES
58 e1" 3247.32 0.00000 NO YES
59 e1" 3247.32 0.00000 NO YES
60 e1' 3247.47 4.71260 YES NO
61 e1' 3247.47 4.71260 YES NO
62 a2" 3260.43 1.26653 YES NO
63 a1' 3260.58 0.00000 NO YES
$end
Output text
<comment class="example.output" id="spectrum">
<module cmlx:templateRef="spectrum">
<array dataType="xsd:double" size="183" dictRef="cc:frequency">0.0 0.0 0.0 0.0 0.0 0.0 36.62 40.17 41.4 43.34 48.07 64.06 85.33 89.16 96.72 120.05 121.35 133.89 157.66 173.9 189.5 193.76 207.5 211.56 231.14 231.71 251.61 269.06 272.67 289.02 350.2 368.38 370.32 378.01 389.35 396.46 428.05 437.37 441.86 447.58 454.55 470.84 476.33 480.21 483.98 487.49 499.32 499.76 545.87 567.0 570.17 644.03 659.3 663.14 663.6 665.63 667.34 674.63 678.43 683.62 707.67 762.06 762.35 765.78 770.99 774.51 775.34 783.41 787.25 788.42 790.23 790.73 793.33 840.88 842.01 874.59 887.15 921.03 922.91 924.7 925.64 974.86 975.08 1002.34 1003.05 1006.63 1007.22 1009.1 1014.32 1029.71 1045.78 1046.05 1048.83 1049.3 1053.82 1054.13 1056.44 1060.49 1062.73 1065.7 1067.07 1069.28 1071.75 1080.98 1098.55 1099.27 1104.86 1106.76 1140.42 1140.85 1149.83 1155.0 1155.15 1166.76 1172.59 1179.4 1179.75 1188.7 1189.73 1194.67 1268.12 1299.28 1305.83 1315.24 1325.02 1325.32 1353.05 1354.58 1371.85 1373.54 1376.06 1376.99 1388.14 1388.89 1410.95 1474.02 1474.9 1480.5 1483.42 1496.98 1497.78 1510.26 1517.56 1517.98 1547.59 1548.26 1587.94 1590.62 1640.96 1645.88 1648.12 1661.32 1662.24 1668.39 1681.53 1683.27 1690.23 1692.51 1697.55 3223.16 3224.73 3225.22 3225.85 3227.83 3227.95 3229.9 3231.15 3237.21 3237.88 3238.1 3240.2 3241.0 3242.5 3243.83 3244.11 3248.13 3248.38 3248.7 3249.37 3251.1 3253.64 3259.38 3260.55</array>
<array dataType="xsd:double" size="183" dictRef="cc:irintensity">0.0 0.0 0.0 0.0 0.0 0.0 0.50306 0.08176 0.13467 2.45364 0.70156 0.75864 0.08129 0.86704 0.73974 5.13465 1.09057 0.24374 6.51374 1.3747 1.55454 5.83083 0.38978 2.80634 0.49278 0.96929 0.07472 7.55333 3.52789 0.9238 1.67603 0.10502 0.69205 0.25235 14.29104 43.39834 1.7172 15.54808 4.48703 3.70774 24.35391 1.64084 9.66744 1.9573 113.27457 2.60486 7.66357 2.077 8.54488 0.06595 0.32067 3.16863 8.8687 0.04802 0.34199 1.55084 7.24006 0.46597 5.96902 46.07586 11.11572 18.94156 4.7897 65.91267 53.64301 48.51363 5.30979 82.28102 0.81957 1.76938 67.49253 1.36736 110.01385 0.30885 0.16147 0.35831 165.77529 0.18631 0.52549 2.62152 1.25774 0.01019 1.39581 0.17983 0.03377 0.15445 0.35904 0.68753 0.18807 47.20371 0.02031 0.18437 0.1182 0.10023 55.89307 17.14658 6.68461 11.43227 0.15656 5.85511 14.10847 4.89277 1.90627 68.53581 3.51996 13.73476 11.75431 0.55624 14.68352 18.01342 182.75683 1.65086 12.49293 1.44401 43.08788 4.96498 10.14214 1.55687 1.41295 56.28829 195.68296 2.67109 12.61172 4.83227 4.68102 10.27509 0.58298 11.6533 3.42663 34.09342 29.80549 124.11764 3.93706 4.22487 30.09804 66.67929 25.47718 12.4898 16.35389 76.60798 32.79911 53.02153 28.34557 10.3508 8.52136 17.60833 18.86752 316.46147 258.78896 4.55152 33.15028 6.34182 0.05988 14.44724 68.9678 67.26224 214.39761 33.61017 327.97234 2.95376 3.33212 0.50373 1.72424 3.44863 1.8592 20.08225 0.89031 4.44297 2.55868 4.70313 4.9699 0.72098 5.41098 0.4516 10.41806 5.78452 4.15018 1.96708 0.08464 11.41194 3.60516 2.00534 1.04592</array>
</module>
</comment>
Output text
<comment class="example.output" id="spectrum2">
<module cmlx:templateRef="spectrum">
<array dataType="xsd:double" dictRef="cc:frequency" size="63">-0.00 0.0000 0.0000 0.0000 0.0000 0.0000 1.32 23.48 23.48 130.45 130.45 203.11 203.11 224.51 355.19 630.26 630.26 637.67 637.67 763.08 763.08 780.70 780.70 783.92 795.26 856.47 856.47 857.60 857.60 887.67 887.67 896.55 896.55 1030.52 1030.52 1032.77 1032.77 1074.66 1074.66 1077.32 1077.32 1153.32 1155.11 1280.88 1281.05 1394.66 1394.66 1396.95 1396.95 1467.60 1467.60 1471.56 1471.56 3230.84 3230.84 3231.19 3231.19 3247.32 3247.32 3247.47 3247.47 3260.43 3260.58</array>
<array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.00000 0 0 0 0 0 0.00000 3.52749 3.52749 0.00000 0.00000 0.36540 0.36540 0.00000 91.94174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00143 0.00143 427.43367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 40.98600 40.98600 0.00000 0.00000 0.00000 0.00000 2.23427 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.21692 0.21692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4.71260 4.71260 1.26653 0.00000</array>
</module>
</comment>
Template definition
<templateList> <template pattern="\s*1.*" endPattern="~"> <record repeat="*">\s*\S+\s+(?:\w+\S*\s+)?{F,cc:frequency}{F,cc:irintensity}.*</record>
</template>
</templateList>
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:frequency']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:irintensity']" />
<transform process="pullup" xpath=".//cml:array" repeat="3" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />