normal¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole control file |
| id | normal |
| name | Vibrations section |
| pattern | \s*\u0024vibrational\snormal\smodes.* |
| endPattern | \s*\u0024.* |
| endPattern2 | ~ |
| xml:base | vibrations/normal.xml |
Input
$vibrational normal modes
1 1 0.0620255999 0.0275995122 -0.0021577554 -0.0045023090 -0.0987973762
1 2 -0.0041450350 -0.0423379158 -0.0176741626 0.0223413579 -0.0088204790
1 3 0.0026579412 -0.0028291549 0.0268291327 0.0026526017 0.0014327176
1 4 0.0027270842 -0.0072686360 -0.0002323333 0.0015336638 0.0566300676
1 5 0.0334628967 0.0023545302 0.0032185684 -0.0274030238 0.0012100178
1 6 0.0532744071 -0.0005985409 -0.0005153141 -0.0028504300 -0.0003891321
1 7 -0.0156857001 -0.0004675701 -0.0191023265 0.0002522471 0.2479326954
1 8 0.0004084364 -0.0241877871 0.0010729466 0.0342546576 0.0027468335
1 9 -0.0001905338 -0.0045126818 -0.0025919591 -0.0941750344 0.0025457148
110 0.0091925610 0.1108753153 -0.0381484513 0.0000755481 -0.0030531098
111 -0.0000272993 -0.0283359840 -0.0091301715 0.0009538138 0.0051823449
112 0.0181828627 -0.0038811560 0.0031827803 -0.0639894211 0.0023962193
113 -0.0201955007 -0.0057951311 0.0013660748 -0.0002092471 -0.0067195378
114 -0.0065885834 0.0014256946 -0.0000135643 -0.0085788260 0.0007074599
115 0.0009315272 -0.0001404181 0.0000690873 -0.0001220399 0.0000288654
116 -0.0029788968 0.0000039170 -0.0002641260 -0.0008469466 0.0001879054
117 -0.0002021514 -0.0014507923 -0.0000399538 -0.0001925867 0.0004247865
118 -0.0000851290 0.0001492716 -0.0000446518 -0.0000353365 0.0090191856
119 0.0000462640 -0.0000533045 -0.0000230541 0.0000757014 -0.0008323849
120 -0.0075964480 -0.0032052178 0.0228297740 0.0007844262 -0.0016881947
121 0.0006877019 0.0016488571 -0.0001459742 0.0001183192 0.0044784020
122 0.0014617110 -0.0010052285 0.0001599369 -0.0006755488 -0.0003439676
123 0.0002373473 0.0020636002 0.0009571887 -0.0030105370 -0.0013592443
124 0.0001552901 0.0003914557 0.0004883335 0.0003436723 -0.0000401058
125 -0.0000363799 -0.0010838863 0.0000118385 -0.0017608669 -0.0009487732
126 -0.0004796745 0.0018598926 0.0002393694 0.0002481349 -0.0010824384
127 -0.0025215557 -0.0000897753 0.0033431267 0.0006672767 0.0000520482
128 0.0001158454 -0.0005818156 0.0000655820 -0.0022757115 -0.0013577179
129 0.0001369425 0.0000865889 -0.0002339433 0.0001122423 0.0000473981
130 0.0000137118 0.0000048237 -0.0017987481 0.0000540476 0.0004268673
131 -0.0000255833 0.0013564329 -0.0000360587 -0.0012695463 0.0000931327
132 -0.0004674558 -0.0000627156 0.0004968652 -0.0001130983 -0.0000056683
133 0.0000001271 -0.0000125040 -0.0000098720 -0.0000165758 -0.0000106788
134 -0.0000049461 -0.0000005466 -0.0000321243 0.0000012426 0.0000422310
135 0.0000348752 -0.0000067845 -0.0000007291 0.0000002223 -0.0000037370
136 -0.0000594221 0.0000034157 0.0000067778 -0.0000020466 -0.0000270316
137 0.0000072237 -0.0000382670 0.0000187733
2 1 0.0230873688 0.0392734913 -0.1034574057 0.0260739114 0.0292667734
2 2 0.0012274759 -0.0090550284 0.0016885745 0.0023531632 0.0554225111
2 3 0.0116453375 -0.0034075118 0.0033126497 -0.0227434105 -0.0009857952
2 4 -0.0113688866 -0.0043401503 0.0010225956 -0.0147646945 0.0015294989
2 5 0.0035166249 -0.0534931438 -0.0331621803 -0.0032410682 0.0604690884
2 6 -0.0011203257 0.0009207398 0.0095078362 -0.0000082406 -0.0039021095
2 7 0.0002022325 0.1090170962 -0.0081646536 0.0944722240 0.0000627780
2 8 -0.2493629921 -0.0002648960 -0.0235681550 -0.0000868572 0.0002050783
2 9 0.0334696573 -0.0013138776 0.0430134652 -0.0020332860 -0.0102098954
210 0.0007362755 -0.0336002227 -0.0923077696 -0.0034080091 -0.0000180664
211 -0.0003532823 0.0000626156 -0.0006871730 0.0040234979 -0.0025090998
212 0.0038080711 0.0328821488 -0.0232383292 -0.0043032646 -0.0537495694
213 0.0000393247 -0.0033434334 -0.0106009942 -0.0019193406 -0.0000683603
214 -0.0001396659 -0.0015888342 -0.0064600149 -0.0000252936 0.0005854347
215 -0.0003287088 -0.0013600805 0.0051373626 -0.0000540890 0.0002274397
216 -0.0000034549 0.0020989971 0.0014749250 -0.0002811129 0.0003173447
217 -0.0001422633 -0.0000133115 0.0004162822 0.0007244302 0.0003477746
218 0.0007323562 0.0005245284 -0.0002731424 -0.0000043346 0.0000799864
219 0.0003273973 -0.0000440394 0.0005601788 0.0000012515 0.0211251582
220 -0.0028665156 -0.0003725754 -0.0004394140 0.0039447910 0.0011457786
221 0.0038531822 -0.0002658422 -0.0046724026 -0.0079479303 -0.0009094828
222 0.0024165343 -0.0004945876 -0.0036899600 0.0007889695 -0.0012621888
223 0.0040275899 -0.0013279057 0.0022282965 0.0000596406 -0.0000450593
224 0.0009016246 -0.0003215195 0.0001849950 -0.0002100639 0.0003525889
225 0.0006337194 0.0000349609 -0.0009517930 -0.0000344963 0.0002002336
226 -0.0003609026 0.0001964821 -0.0012743145 -0.0006657615 0.0000460998
227 0.0000659105 -0.0017354892 -0.0002525239 0.0013072175 -0.0004561060
228 -0.0005251681 -0.0001414717 -0.0002169863 -0.0000006374 0.0002357970
229 0.0022695799 -0.0000163977 -0.0005783173 -0.0013362227 -0.0000746148
230 -0.0001580746 0.0001957967 0.0000190463 -0.0009094417 0.0001676802
231 0.0009422551 -0.0000090984 -0.0029846591 0.0000336719 -0.0001185629
232 -0.0000081417 -0.0001856835 -0.0000743564 0.0012155920 -0.0000028120
233 0.0000279440 -0.0000011705 -0.0000052133 -0.0000067363 0.0000104873
234 0.0000037896 0.0000745699 -0.0000189179 -0.0000010302 -0.0000283994
235 0.0000125422 0.0000167920 -0.0000125137 -0.0000067771 -0.0000119587
236 -0.0000024081 0.0000466852 0.0000015463 0.0000134424 0.0000184281
237 -0.0000092093 -0.0000132512 -0.0000341194
3 1 -0.0565103894 0.0339025920 -0.0046939600 0.0048711536 -0.0232468735
3 2 -0.0949983704 -0.0003836968 -0.0019057596 0.0039144519 0.0031942427
3 3 -0.0007948294 0.0890771257 -0.0109947348 -0.0065951812 0.0409225018
3 4 -0.0036209775 0.0078930813 -0.0004132109 0.0004205485 0.0118793010
3 5 0.0087640492 0.0003757824 -0.0012528025 0.0080412289 0.0000345725
3 6 0.0017735037 0.0003689241 -0.0014749924 -0.0193392662 -0.0000501779
3 7 0.3238077462 -0.0074048649 -0.0690578542 0.0025383158 0.0432355646
3 8 -0.0000106508 0.0167628230 0.0005456198 0.0272871271 -0.0103598077
3 9 0.0003447953 -0.0668644688 -0.0027126107 0.0197442257 -0.0009762156
310 -0.0405472464 -0.0336625893 0.0111039078 0.0000083903 0.0032767755
311 0.0000603282 -0.0261690454 0.0450108413 0.0008132747 0.0002289145
312 0.0300270981 -0.0024074028 -0.0007517570 0.0127159106 -0.0004687333
313 0.0103109940 -0.0066443908 0.0016230544 0.0000521125 0.0035473023
314 0.0047784854 -0.0013343379 0.0000807373 0.0007239305 -0.0000507955
315 0.0046690522 -0.0008297095 0.0001343961 0.0006002543 -0.0000419251
316 0.0026647397 -0.0000028330 0.0000652713 -0.0002771630 0.0007103153
317 0.0016999688 0.0010227822 0.0000232421 -0.0001382184 0.0003165212
318 -0.0008629340 0.0012128151 -0.0000171683 0.0002727974 0.0081827002
319 -0.0000639247 -0.0000426001 0.0000676839 0.0002256428 -0.0008200027
320 -0.0011714186 -0.0171640598 -0.0083837171 -0.0002318325 -0.0002037120
321 0.0002400205 0.0001200774 0.0000156794 -0.0001304246 -0.0004264998
322 -0.0001288287 0.0009629421 -0.0001874250 0.0004601691 0.0002598108
323 -0.0002436869 -0.0032786526 -0.0015835045 -0.0032626159 -0.0016149198
324 -0.0004266015 -0.0011985147 0.0000284077 0.0000899464 -0.0000271501
325 -0.0000008328 -0.0004345452 0.0000135015 -0.0007076474 0.0011869242
326 0.0005911884 0.0000627619 0.0000201100 -0.0005242368 0.0018920512
327 -0.0011623659 0.0001001053 0.0003554619 0.0000279724 0.0000071286
328 0.0000373564 -0.0002554243 0.0000603090 -0.0016748207 0.0021178242
329 -0.0002332241 0.0001956280 -0.0004677088 0.0001592861 0.0002501351
330 -0.0001069110 -0.0000166957 -0.0020163839 0.0000532164 0.0005361200
331 -0.0000701760 -0.0025022572 0.0000084304 -0.0004087655 -0.0000227977
332 -0.0000247441 0.0000228020 -0.0003541822 -0.0000410915 0.0000194557
333 0.0000016981 0.0000006925 0.0000022462 -0.0000019745 0.0000003934
334 0.0000002375 0.0000016785 -0.0000088604 0.0000076685 0.0000099959
335 0.0000091682 -0.0000003155 -0.0000004309 0.0000019431 0.0000032169
336 -0.0000151072 -0.0000039453 0.0000018843 -0.0000020453 -0.0000074141
337 0.0000066548 -0.0000225717 0.0000082380
4 1 0.0714376773 -0.0300432054 -0.0298899973 -0.0086339703 -0.1086057187
4 2 -0.0296127615 -0.0265177872 0.0022939365 0.0069272523 0.0141823142
4 3 -0.0266148466 -0.0227562620 0.0047037083 0.0000326122 0.0084202711
4 4 -0.0285216195 -0.0325829154 0.0169873707 -0.0227466083 0.0625442093
4 5 0.1572025269 0.0036974872 -0.0367188104 -0.0687349083 0.0514199487
4 6 -0.0679558784 -0.0187526294 0.1294983122 -0.0166140982 -0.0874432752
4 7 -0.0808723282 -0.1022974079 0.0278372132 -0.0169853148 0.1089394465
4 8 -0.0229899163 0.0064018809 -0.0089418744 0.0205996748 0.0207989440
4 9 -0.0674889395 -0.0557919573 0.0330925663 0.0877166237 0.1510917797
410 -0.0143094120 -0.1458410479 0.0842811290 -0.0020714968 0.0076645976
411 -0.0067211863 0.0139058169 -0.0025646290 -0.0001677220 -0.0331039311
412 -0.0873706300 0.0220984508 0.0100667577 0.0004046497 -0.0798302090
413 0.1366953858 0.0284685129 0.0675370514 -0.0782571336 0.0337174077
414 0.0306336942 0.0073880188 -0.0195454855 0.0058112277 0.0186251914
415 -0.0001114831 -0.0344829574 -0.0133459749 0.0003680114 0.0026087677
416 0.0145493973 -0.0318255493 -0.0020995745 0.0017089149 0.0018047316
417 0.0015769165 0.0072234281 -0.0055450169 -0.0004467799 0.0002325382
418 0.0004873179 0.0014381935 0.0033294496 0.0030317264 -0.0737162419
419 0.0010812211 -0.0002220550 0.0019519891 0.0003662306 0.0464077393
420 -0.0343618033 0.0421728124 -0.0208623837 -0.0052256537 -0.0049214877
421 -0.0062482901 -0.0030145096 0.0112192074 -0.0550795808 -0.0018368860
422 0.0043034167 0.0000843516 -0.0083687637 0.0122564354 -0.0198353729
423 0.0647703605 0.0009306859 -0.0176162633 0.0373122363 0.0230730726
424 0.0011997377 0.0021568384 -0.0006217302 0.0007356214 0.0017627576
425 0.0483875861 -0.0097624464 -0.0066989795 0.0558740901 -0.0073275703
426 0.0031489373 -0.0026656157 0.0040622955 -0.0270611258 -0.0191402646
427 0.1032988497 0.0957630233 -0.0221640110 0.0005556763 0.0114883453
428 -0.0248430746 -0.0066274790 -0.0540577709 0.0554825038 0.0004578376
429 -0.0018984905 0.0174823468 0.0149308389 -0.0092051324 -0.0070446989
430 -0.0050182638 -0.0430078800 0.0340366373 -0.0212545537 -0.0023897967
431 0.0138917236 0.0005731729 0.0021141070 0.0572466166 0.0002327202
432 -0.0038065149 0.0010077379 -0.0030740219 0.0189962177 -0.0000376654
433 0.0002676816 0.0000451296 0.0000177967 -0.0000091972 -0.0000811999
434 0.0000455261 -0.0001466293 -0.0000466921 -0.0003216302 -0.0001412731
435 0.0001518651 -0.0000192985 -0.0000270966 0.0002785794 0.0000067972
436 0.0000275876 -0.0000201488 0.0004696089 -0.0008437981 0.0000908434
437 0.0001303305 -0.0001636904 0.0001858771
5 1 0.0271697777 0.0258464396 -0.1219861254 -0.0177838245 0.0314193037
5 2 -0.0083767256 0.0008668545 0.0214299316 -0.0310287878 0.0516202822
5 3 0.0217633004 -0.0330733644 -0.0028456492 -0.0298232823 -0.0137306394
5 4 -0.0157514570 -0.0121596710 0.0085072659 -0.0415105148 -0.0177101912
5 5 -0.0186229597 0.0082127725 -0.0032597893 -0.0125334779 0.1060380840
5 6 0.0000797019 -0.0777286949 -0.0055598751 0.0011539533 -0.0191729735
5 7 -0.0221493892 0.0006059455 0.0102454166 -0.0096792496 -0.0202812478
5 8 0.0423495553 0.0002283305 0.0009522646 0.0169630303 0.0109055887
5 9 -0.0071792623 -0.0271132285 -0.0013424827 -0.0966689141 0.0126981340
510 0.1113185088 -0.1093336251 0.0350689090 0.0075553671 -0.0005290840
511 -0.0003151399 -0.1783677129 0.0108209500 -0.0105486539 0.0327871367
512 0.0990973157 -0.0454381580 -0.0207755152 -0.0060307820 0.1277252526
513 -0.0014727322 0.0116372723 0.0355235413 -0.0411884501 -0.0024969167
514 0.0058198009 0.0212426734 0.0795726658 -0.0043224350 -0.0219768310
515 0.0002082907 0.0053653056 0.0110721941 -0.0005479507 0.0007449788
516 0.0011510957 -0.0118006761 -0.0027697159 0.0002932175 0.0024255379
517 -0.0000393946 0.0004197111 -0.0033745337 -0.0003051712 -0.0018288571
518 -0.0041270561 0.0040947992 0.0012588314 0.0047113544 0.2118912888
519 -0.0012863319 0.0003536444 -0.0053179854 -0.0034094132 -0.1363447478
520 0.1189149986 -0.1730833390 0.0787766290 0.0034634433 -0.0157129068
521 0.0171503133 -0.0510049251 0.0560787572 0.1580960228 0.0027693318
522 -0.0112643691 0.0013968740 0.0315861464 -0.0056962101 0.0126563745
523 -0.0515749681 -0.0022334511 0.0123673864 -0.0040888734 0.0019708795
524 -0.0009137592 0.0007267934 0.0045311957 -0.0041853978 -0.0257183618
525 -0.0231954904 -0.0063741611 0.0047651565 0.0282640871 0.0000515601
526 -0.0105445196 -0.0011431516 0.0120861984 -0.0317850130 -0.0249982075
527 0.1328709222 0.1010607217 -0.0274333586 0.0015362057 0.0658994605
528 0.0024186712 0.0003527074 0.0103695292 -0.0172355921 0.0015404053
529 -0.0000654263 -0.0258046770 -0.0143557775 0.0081265818 0.0039497209
530 0.0089480357 -0.0277334968 0.0949304850 0.0561824822 -0.0127085235
531 -0.0247642425 0.0018248785 0.0001916906 -0.0163613267 0.0120079337
532 0.0003382931 -0.0451511788 -0.0041350032 -0.1139698084 0.0004533990
533 -0.0000004137 -0.0000168701 0.0000345230 -0.0000043811 0.0000059461
534 -0.0001956352 -0.0000082188 0.0000749612 -0.0002868217 0.0001605610
535 -0.0000281348 0.0000177637 0.0000640413 0.0003211575 -0.0000399930
536 -0.0000338243 -0.0001233523 0.0001707322 0.0003065764 -0.0001357845
537 -0.0000016673 -0.0000605901 0.0000428061
6 1 -0.0580924343 0.0602873069 -0.0094082630 -0.0551097987 -0.0123570432
6 2 -0.0886373448 0.0005558903 0.0094362009 -0.0364311228 -0.0077036440
6 3 0.0218695534 0.0605581663 -0.0071671507 -0.0049012816 0.0222323587
6 4 0.0279837423 0.0135371675 -0.0184412836 0.0181104243 0.0594749710
6 5 -0.0351951335 -0.0242244408 -0.0020864571 0.1487193360 0.0624115838
6 6 0.0109662845 -0.0597817144 -0.1210482351 0.0193899582 0.0578569802
6 7 0.0196583378 -0.1489647413 0.0068987721 -0.0955742276 -0.1015876733
6 8 -0.0474741317 -0.0074038431 0.0152439406 -0.0027600228 -0.0106567000
6 9 0.0485851194 0.0233922274 -0.0351553803 -0.1374769563 -0.1091255629
610 0.0778744413 0.0621099754 -0.0248963956 0.0001934845 -0.0026684950
611 0.0054648878 0.0211732273 -0.0053528032 0.0041624594 -0.0469081767
612 -0.1120215028 0.0310496404 0.0278332468 0.0140412803 -0.1125294709
613 -0.1050053882 -0.0153222948 -0.0356486438 0.0374999855 -0.0271063974
614 -0.0206883059 0.0069367553 0.0744909637 -0.0087015613 -0.0342125364
615 -0.0009808644 0.0320551989 0.0213959083 -0.0003998145 -0.0023831509
616 -0.0113259786 0.0411882150 0.0046802393 -0.0024192361 -0.0021304217
617 -0.0007555378 -0.0060968411 0.0066941906 0.0004688104 0.0013287041
618 0.0026054427 -0.0012426040 -0.0042387418 -0.0066735558 -0.0901842771
619 0.0012946890 -0.0004290587 0.0012496897 0.0009064185 0.0500687155
620 -0.0449688609 0.0580473677 -0.0227930852 -0.0003029902 -0.0056167841
621 0.0003834641 -0.0039214135 0.0119041120 -0.0289182385 0.0015494330
622 0.0010304135 0.0014004585 0.0029034782 0.0157915290 -0.0249665707
623 0.0641760722 0.0020088514 -0.0177089179 0.0460645489 0.0287892511
624 0.0006149861 0.0032444401 0.0014085843 -0.0021972622 -0.0099041750
625 0.0498484156 -0.0122005349 -0.0063017827 0.0680217053 -0.0080649378
626 -0.0033566246 -0.0025239307 0.0063695968 -0.0321352139 -0.0255781152
627 0.1258365313 0.1065544973 -0.0260275519 0.0016511182 0.0209880388
628 -0.0301804312 -0.0080358061 -0.0703303729 0.0683281773 -0.0007240931
629 -0.0011187631 0.0219896578 0.0194211135 -0.0093797478 -0.0061239494
630 -0.0000017607 -0.0446007935 0.0415442913 -0.0246254195 -0.0050109450
631 0.0079039162 0.0038954465 0.0024861494 0.0711700870 0.0078995667
632 -0.0060356394 -0.0207471391 -0.0057308017 -0.0472360997 -0.0001031720
633 0.0004309656 0.0000380612 0.0000080121 0.0000371593 -0.0000088780
634 0.0000203098 -0.0001471823 0.0000287605 -0.0003946561 -0.0000103797
635 -0.0000603068 0.0000490153 0.0000173253 0.0002286497 -0.0000925177
636 0.0000541633 -0.0001606807 0.0005806557 -0.0006032148 0.0000497949
637 -0.0001246172 0.0001567707 -0.0002189012
Output text
<comment class="example.output" id="normal">
<module cmlx:lineCount="223" cmlx:templateRef="normal">
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<transform process="addDictRef" xpath="(.//cml:array)[1]" value="t:coordx" />
<transform process="addDictRef" xpath="(.//cml:array)[2]" value="t:coordy" />
<transform process="addDictRef" xpath="(.//cml:array)[3]" value="t:coordz" />
<transform process="pullup" xpath=".//cml:array" repeat="2" />
<transform process="delete" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />