irspectrum ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Orca log |
| id | irspectrum |
| name | IR spectrum module |
| pattern | \s*\-+\s*$\s*IR\sSPECTRUM\s*$\s*\-+\s* |
| endPattern | \s*The\stotal\snumber\sof\svibrations\sconsidered.* |
| endOffset | 1 |
| repeat | * |
| xml:base | job/irspectrum.xml |
Input ​
-----------
IR SPECTRUM
-----------
Mode freq (cm**-1) T**2 TX TY TZ
-------------------------------------------------------------------
18: 48.29 1.958597 ( 0.884259 -1.083932 -0.042133)
19: 56.20 0.202210 ( -0.366671 -0.126137 0.227710)
20: 76.33 8.074406 ( -2.209194 -1.114149 -1.397333)
21: 118.24 10.840233 ( 0.516893 -2.063912 2.512633)
22: 125.84 15.470078 ( 1.076971 -3.010689 2.290406)
23: 140.45 2.550585 ( -0.579264 1.487969 -0.031412)
24: 165.46 23.990890 ( 4.133871 -1.466904 -2.179493)
25: 166.65 33.867958 ( 2.503370 -1.029163 -5.151885)
26: 180.56 20.957601 ( 0.086834 1.816179 -4.201375)
27: 210.89 3.353067 ( -0.831165 1.153060 -1.154419)
28: 213.68 7.328302 ( 1.749481 -1.554620 -1.360432)
29: 243.14 1.256768 ( 0.376961 -1.042918 -0.164287)
30: 289.35 61.222178 ( -1.294219 -7.466147 -1.950338)
31: 326.00 7.942233 ( -2.722637 0.298542 -0.663590)
32: 353.03 66.722727 ( 2.152008 7.555053 2.238920)
33: 359.71 15.208741 ( 2.226276 2.180749 2.344520)
34: 403.35 0.875287 ( -0.752992 -0.539829 -0.129901)
35: 413.83 19.891098 ( -0.471604 -2.387343 3.737550)
36: 458.45 6.122292 ( -0.798811 -0.976860 -2.128365)
37: 490.06 12.789591 ( 1.565376 1.395099 2.897048)
38: 498.35 11.949040 ( -1.608055 -2.981851 0.686849)
39: 506.68 8.751565 ( -2.323328 -0.924837 -1.580629)
40: 547.42 28.071801 ( 3.874851 1.962031 3.034430)
41: 559.59 111.547061 ( 5.454474 7.367291 -5.245837)
42: 610.93 95.834401 ( 4.314471 -2.159479 8.518004)
43: 629.92 75.618738 ( -6.158596 -2.205256 -5.729509)
44: 694.41 2.985879 ( -0.841267 0.467731 -1.435053)
45: 712.50 4.401776 ( -0.063340 0.413430 2.055928)
46: 723.61 7.373641 ( 1.517600 -2.140960 0.697725)
47: 746.64 46.716719 ( -6.564994 1.514624 -1.150431)
48: 757.11 25.479334 ( -4.293846 0.359850 -2.629208)
49: 800.24 50.377591 ( -3.584442 1.383597 -5.967833)
50: 816.12 12.241444 ( 1.374327 -0.410496 3.191263)
51: 828.11 21.805398 ( -1.426366 1.410745 -4.216714)
52: 848.62 8.885390 ( 2.678021 -0.639273 -1.142333)
53: 856.79 5.818196 ( -1.463991 -0.040056 1.916591)
54: 882.58 15.036414 ( 2.547648 -2.895388 0.403276)
55: 908.35 0.661028 ( 0.668850 0.399601 0.232348)
56: 923.06 58.950249 ( 3.111431 -4.759354 5.159243)
57: 944.79 16.744804 ( -3.609314 0.893307 -1.708701)
58: 954.46 1.731091 ( -0.106683 0.199339 1.296138)
59: 983.44 28.013733 ( 4.547527 0.241066 2.697335)
60: 1009.74 1.616060 ( 0.002760 0.647318 1.094090)
61: 1015.70 0.518790 ( 0.424235 0.576743 -0.078627)
62: 1024.12 12.200772 ( -2.592398 1.082755 -2.075545)
63: 1030.77 2.058603 ( 0.293163 -1.037820 -0.946355)
64: 1057.55 6.269296 ( -1.533737 1.977386 0.083009)
65: 1082.10 29.082758 ( -2.317033 0.244371 -4.863579)
66: 1101.57 2.423570 ( 1.261453 0.033343 -0.911698)
67: 1110.00 34.634782 ( 0.720448 -4.115047 4.145132)
68: 1125.62 4.130584 ( 0.154966 1.339615 1.520526)
69: 1136.87 4.189822 ( -1.647268 1.048137 0.614605)
70: 1189.59 4.001253 ( 1.462672 0.503032 1.268386)
71: 1204.71 7.610052 ( 2.475060 1.079585 -0.564470)
72: 1207.74 4.227985 ( 1.742904 1.016866 0.395291)
73: 1222.79 0.485235 ( 0.336096 0.596991 -0.126000)
74: 1235.55 4.295531 ( -1.073859 1.466353 -0.996075)
75: 1242.71 3.418012 ( 0.678906 1.539874 -0.765433)
76: 1248.69 10.129640 ( 1.098778 -0.929259 2.838803)
77: 1267.73 0.166611 ( 0.314070 -0.162542 -0.203841)
78: 1277.02 39.863163 ( -0.625694 -2.675636 5.684421)
79: 1287.06 3.068571 ( -1.588548 -0.733968 -0.079855)
80: 1306.77 6.048101 ( -1.684934 1.608684 -0.788184)
81: 1310.07 2.347019 ( 0.335783 1.347509 -0.646907)
82: 1323.49 1.065785 ( 0.479383 0.836885 -0.368239)
83: 1352.91 40.955342 ( 2.975324 -2.877865 -4.880644)
84: 1377.83 1.340822 ( -0.478017 -0.620925 -0.852510)
85: 1390.28 5.444886 ( 1.583207 1.504092 -0.822222)
86: 1391.41 31.692474 ( -1.102928 3.439468 -4.318111)
87: 1397.22 79.168132 ( 7.703791 2.876706 -3.397690)
88: 1402.74 7.074165 ( -0.875592 0.960351 -2.320609)
89: 1405.53 9.474361 ( 2.987915 0.482645 -0.560158)
90: 1408.74 108.897999 ( -7.775700 -6.178224 3.204065)
91: 1427.08 15.923577 ( -0.420217 -3.967381 0.082954)
92: 1430.23 15.820505 ( 3.651006 0.955020 -1.256423)
93: 1433.49 4.771036 ( 0.909465 0.192733 1.976553)
94: 1520.82 19.059340 ( -0.275437 -4.236477 1.017711)
95: 1544.26 138.607149 ( 1.519293 7.667271 -8.804082)
96: 1556.79 23.783329 ( -1.595959 1.653653 4.301358)
97: 1662.50 351.046696 (-15.273832 5.064423 -9.597311)
98: 1810.98 373.906503 ( 12.874015 -14.247739 2.273365)
99: 2983.52 86.551359 ( 8.312603 -3.872330 -1.567500)
100: 3093.28 29.236290 ( -2.532179 1.107309 -4.647389)
101: 3093.56 46.400785 ( 6.799190 0.244114 -0.334981)
102: 3111.37 9.214429 ( -1.194369 -2.784581 -0.184443)
103: 3112.40 27.451685 ( 0.692016 1.698961 -4.907783)
104: 3124.99 22.001931 ( -0.876915 1.714877 -4.276932)
105: 3138.33 16.200901 ( -3.047143 -2.518730 0.756185)
106: 3168.55 8.782133 ( 0.475756 -2.835514 0.718089)
107: 3171.72 16.099067 ( 3.501157 1.702451 -0.970891)
108: 3175.46 12.903315 ( -1.745554 0.214507 -3.132147)
109: 3182.55 23.132173 ( 2.290085 -3.741881 -1.971297)
110: 3194.39 11.924955 ( 0.891994 -3.000503 -1.458178)
111: 3204.67 16.163056 ( 1.409518 -0.561955 3.722972)
112: 3214.71 4.995846 ( 1.963636 -1.034648 -0.263596)
113: 3215.23 7.087089 ( 0.690213 2.550943 -0.321533)
114: 3218.88 11.849135 ( 1.051668 -3.052816 1.193083)
115: 3226.14 2.564739 ( 0.270918 0.446108 1.514044)
116: 3226.41 4.608975 ( 2.025569 0.200927 0.682404)
117: 3383.71 897.456560 ( -3.143535 -27.918697 -10.398131)
118: 3440.32 259.292073 (-13.832927 6.391838 -5.204481)
119: 3560.03 588.525421 ( 12.859435 3.727709 -20.230288)
120: 3687.73 164.609063 ( 6.689036 -0.529004 -10.935539)
121: 3905.08 46.051305 ( 1.779883 6.537589 0.378488)
122: 3910.12 94.160027 ( -4.630503 -4.887299 6.988045)
The first frequency considered to be a vibration is 18
The total number of vibrations considered is 105
Input ​
-----------
IR SPECTRUM
-----------
Mode freq eps Int T**2 TX TY TZ
cm**-1 L/(mol*cm) km/mol a.u.
----------------------------------------------------------------------------
6: 57.11 0.000198 1.00 0.001084 ( 0.002125 0.017830 -0.027593)
7: 410.93 0.000809 4.09 0.000615 (-0.003070 0.020473 0.013638)
8: 529.76 0.003478 17.58 0.002049 ( 0.001899 0.026381 -0.036733)
9: 571.49 0.007749 39.16 0.004231 (-0.057149 0.026892 0.015560)
10: 673.47 0.018080 91.37 0.008378 (-0.005364 -0.052622 0.074697)
11: 848.96 0.000773 3.91 0.000284 ( 0.015990 0.004055 0.003494)
12: 951.80 0.009106 46.02 0.002985 (-0.033836 0.036161 0.023085)
13: 1013.50 0.001801 9.10 0.000555 (-0.001803 -0.013676 0.019087)
14: 1167.91 0.039551 199.87 0.010568 (-0.061546 0.069158 0.044688)
15: 1289.62 0.002033 10.28 0.000492 ( 0.004949 -0.017911 -0.012115)
16: 1357.69 0.018065 91.29 0.004152 ( 0.056601 -0.026557 -0.015595)
17: 1394.57 0.002673 13.51 0.000598 ( 0.015624 0.014891 0.011503)
18: 1402.10 0.002131 10.77 0.000474 ( 0.000286 0.013077 -0.017415)
19: 1805.64 0.053978 272.78 0.009329 ( 0.039748 0.070733 0.052401)
20: 2985.95 0.000241 1.22 0.000025 ( 0.004560 0.001683 0.001242)
21: 3067.14 0.000405 2.05 0.000041 ( 0.000062 -0.003559 0.005342)
22: 3119.56 0.000438 2.21 0.000044 (-0.002660 0.004994 0.003437)
23: 3612.71 0.008621 43.57 0.000745 (-0.027166 0.002580 -0.000156)
Output text ​
xml
<comment class="example.output" id="irspectrum">
<module cmlx:templateRef="irspectrum">
<array dataType="xsd:integer" dictRef="cc:serial" size="105">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</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="105">48.29 56.20 76.33 118.24 125.84 140.45 165.46 166.65 180.56 210.89 213.68 243.14 289.35 326.00 353.03 359.71 403.35 413.83 458.45 490.06 498.35 506.68 547.42 559.59 610.93 629.92 694.41 712.50 723.61 746.64 757.11 800.24 816.12 828.11 848.62 856.79 882.58 908.35 923.06 944.79 954.46 983.44 1009.74 1015.70 1024.12 1030.77 1057.55 1082.10 1101.57 1110.00 1125.62 1136.87 1189.59 1204.71 1207.74 1222.79 1235.55 1242.71 1248.69 1267.73 1277.02 1287.06 1306.77 1310.07 1323.49 1352.91 1377.83 1390.28 1391.41 1397.22 1402.74 1405.53 1408.74 1427.08 1430.23 1433.49 1520.82 1544.26 1556.79 1662.50 1810.98 2983.52 3093.28 3093.56 3111.37 3112.40 3124.99 3138.33 3168.55 3171.72 3175.46 3182.55 3194.39 3204.67 3214.71 3215.23 3218.88 3226.14 3226.41 3383.71 3440.32 3560.03 3687.73 3905.08 3910.12</array>
<array dataType="xsd:double" dictRef="o:t2" size="105">1.958597 0.202210 8.074406 10.840233 15.470078 2.550585 23.990890 33.867958 20.957601 3.353067 7.328302 1.256768 61.222178 7.942233 66.722727 15.208741 0.875287 19.891098 6.122292 12.789591 11.949040 8.751565 28.071801 111.547061 95.834401 75.618738 2.985879 4.401776 7.373641 46.716719 25.479334 50.377591 12.241444 21.805398 8.885390 5.818196 15.036414 0.661028 58.950249 16.744804 1.731091 28.013733 1.616060 0.518790 12.200772 2.058603 6.269296 29.082758 2.423570 34.634782 4.130584 4.189822 4.001253 7.610052 4.227985 0.485235 4.295531 3.418012 10.129640 0.166611 39.863163 3.068571 6.048101 2.347019 1.065785 40.955342 1.340822 5.444886 31.692474 79.168132 7.074165 9.474361 108.897999 15.923577 15.820505 4.771036 19.059340 138.607149 23.783329 351.046696 373.906503 86.551359 29.236290 46.400785 9.214429 27.451685 22.001931 16.200901 8.782133 16.099067 12.903315 23.132173 11.924955 16.163056 4.995846 7.087089 11.849135 2.564739 4.608975 897.456560 259.292073 588.525421 164.609063 46.051305 94.160027</array>
<matrix cols="3" dataType="xsd:double" dictRef="cc:displacement" rows="105">0.884259 -1.083932 -0.042133 -0.366671 -0.126137 0.227710 -2.209194 -1.114149 -1.397333 0.516893 -2.063912 2.512633 1.076971 -3.010689 2.290406 -0.579264 1.487969 -0.031412 4.133871 -1.466904 -2.179493 2.503370 -1.029163 -5.151885 0.086834 1.816179 -4.201375 -0.831165 1.153060 -1.154419 1.749481 -1.554620 -1.360432 0.376961 -1.042918 -0.164287 -1.294219 -7.466147 -1.950338 -2.722637 0.298542 -0.663590 2.152008 7.555053 2.238920 2.226276 2.180749 2.344520 -0.752992 -0.539829 -0.129901 -0.471604 -2.387343 3.737550 -0.798811 -0.976860 -2.128365 1.565376 1.395099 2.897048 -1.608055 -2.981851 0.686849 -2.323328 -0.924837 -1.580629 3.874851 1.962031 3.034430 5.454474 7.367291 -5.245837 4.314471 -2.159479 8.518004 -6.158596 -2.205256 -5.729509 -0.841267 0.467731 -1.435053 -0.063340 0.413430 2.055928 1.517600 -2.140960 0.697725 -6.564994 1.514624 -1.150431 -4.293846 0.359850 -2.629208 -3.584442 1.383597 -5.967833 1.374327 -0.410496 3.191263 -1.426366 1.410745 -4.216714 2.678021 -0.639273 -1.142333 -1.463991 -0.040056 1.916591 2.547648 -2.895388 0.403276 0.668850 0.399601 0.232348 3.111431 -4.759354 5.159243 -3.609314 0.893307 -1.708701 -0.106683 0.199339 1.296138 4.547527 0.241066 2.697335 0.002760 0.647318 1.094090 0.424235 0.576743 -0.078627 -2.592398 1.082755 -2.075545 0.293163 -1.037820 -0.946355 -1.533737 1.977386 0.083009 -2.317033 0.244371 -4.863579 1.261453 0.033343 -0.911698 0.720448 -4.115047 4.145132 0.154966 1.339615 1.520526 -1.647268 1.048137 0.614605 1.462672 0.503032 1.268386 2.475060 1.079585 -0.564470 1.742904 1.016866 0.395291 0.336096 0.596991 -0.126000 -1.073859 1.466353 -0.996075 0.678906 1.539874 -0.765433 1.098778 -0.929259 2.838803 0.314070 -0.162542 -0.203841 -0.625694 -2.675636 5.684421 -1.588548 -0.733968 -0.079855 -1.684934 1.608684 -0.788184 0.335783 1.347509 -0.646907 0.479383 0.836885 -0.368239 2.975324 -2.877865 -4.880644 -0.478017 -0.620925 -0.852510 1.583207 1.504092 -0.822222 -1.102928 3.439468 -4.318111 7.703791 2.876706 -3.397690 -0.875592 0.960351 -2.320609 2.987915 0.482645 -0.560158 -7.775700 -6.178224 3.204065 -0.420217 -3.967381 0.082954 3.651006 0.955020 -1.256423 0.909465 0.192733 1.976553 -0.275437 -4.236477 1.017711 1.519293 7.667271 -8.804082 -1.595959 1.653653 4.301358 -15.273832 5.064423 -9.597311 12.874015 -14.247739 2.273365 8.312603 -3.872330 -1.567500 -2.532179 1.107309 -4.647389 6.799190 0.244114 -0.334981 -1.194369 -2.784581 -0.184443 0.692016 1.698961 -4.907783 -0.876915 1.714877 -4.276932 -3.047143 -2.518730 0.756185 0.475756 -2.835514 0.718089 3.501157 1.702451 -0.970891 -1.745554 0.214507 -3.132147 2.290085 -3.741881 -1.971297 0.891994 -3.000503 -1.458178 1.409518 -0.561955 3.722972 1.963636 -1.034648 -0.263596 0.690213 2.550943 -0.321533 1.051668 -3.052816 1.193083 0.270918 0.446108 1.514044 2.025569 0.200927 0.682404 -3.143535 -27.918697 -10.398131 -13.832927 6.391838 -5.204481 12.859435 3.727709 -20.230288 6.689036 -0.529004 -10.935539 1.779883 6.537589 0.378488 -4.630503 -4.887299 6.988045</matrix>
</module>
</comment>Output text ​
xml
<comment class="example.output" id="irspectrum2">
<module cmlx:templateRef="irspectrum">
<array dataType="xsd:integer" dictRef="cc:serial" size="18">6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="18">57.11 410.93 529.76 571.49 673.47 848.96 951.80 1013.50 1167.91 1289.62 1357.69 1394.57 1402.10 1805.64 2985.95 3067.14 3119.56 3612.71</array>
<array dataType="xsd:double" dictRef="o:t2" size="18">0.001084 0.000615 0.002049 0.004231 0.008378 0.000284 0.002985 0.000555 0.010568 0.000492 0.004152 0.000598 0.000474 0.009329 0.000025 0.000041 0.000044 0.000745</array>
<matrix cols="3" dataType="xsd:double" dictRef="cc:displacement" rows="18">0.002125 0.017830 -0.027593 -0.003070 0.020473 0.013638 0.001899 0.026381 -0.036733 -0.057149 0.026892 0.015560 -0.005364 -0.052622 0.074697 0.015990 0.004055 0.003494 -0.033836 0.036161 0.023085 -0.001803 -0.013676 0.019087 -0.061546 0.069158 0.044688 0.004949 -0.017911 -0.012115 0.056601 -0.026557 -0.015595 0.015624 0.014891 0.011503 0.000286 0.013077 -0.017415 0.039748 0.070733 0.052401 0.004560 0.001683 0.001242 0.000062 -0.003559 0.005342 -0.002660 0.004994 0.003437 -0.027166 0.002580 -0.000156</matrix>
</module>
</comment>Template definition ​
xml
<template pattern="\s*Mode.*$\s*cm.*" endPattern="~" endOffset="1"> <record repeat="3" /> <record repeat="*">{I,cc:serial}:{F,cc:frequency}\s.*\s.*\s{F,o:t2}\({3F,o:txyz}\)</record>
</template>
<template pattern="\s*Mode.*$\s*----.*" endPattern="~" endOffset="1"> <record repeat="2" /> <record repeat="*">{I,cc:serial}:{F,cc:frequency}{F,o:t2}\({3F,o:txyz}\)</record>
</template>
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:frequency']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:t2']" />
<transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='o:txyz']" dictRef="cc:displacement" />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="move" xpath=".//cml:matrix" to="." />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module" />