vibrations

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	MOPAC log
id	vibrations
name	SCF results section
pattern	\s\#{10,}\s$\s\#\s+\#\s$\s\#\sNormal\smode\sanalysis\s\#\s
endPattern	(?!\s\#+).$\s\#{10,}\s
endPattern2	(?!\s\+).$\s\*{10,}
endPattern3	~
offset	1
endOffset	1
repeat	*
xml:base	vibrations/normal.mode.analysis.xml

Input

 ####################################
 #                                  #
 #      Normal mode analysis        #
 #                                  #
 ####################################
 ORIENTATION_ATOM_X:ANGSTROMS[042]=
    4.8790953800000    6.8880495400000    3.5648869000000
    3.7138746600000    6.9103490400000    2.6514257900000
    4.5022436300000    7.2699278600000    4.4734766200000
    2.6452997300000    6.1107610300000    3.3142558000000
    4.0984309700000    6.4873019700000    1.7158946600000
    3.4791670300000    7.9986289800000    2.4886888400000
    0.4511955600000    1.2331308600000    2.9221720800000
    2.9411642700000    5.5277664100000    4.1552267900000
    1.2211612100000    6.5282494100000    3.0699877400000
    1.5406063900000    1.5763933300000    2.6369151000000
    1.7241128600000    5.3133201900000    2.4142533200000
    0.5226132100000    6.1341378500000    3.8105266900000
    0.8354992600000    7.3426486200000    2.4263760900000
    2.5887558500000    1.9395349200000    2.2598835900000
 ISOTOPIC_MASSES[014]=
  15.9994  12.0110   1.0079  12.0110   1.0079   1.0079  15.9994   1.0079  12.0110  12.0110
  15.9994   1.0079   1.0079  15.9994
 ROTAT_CONSTS:CM(-1)[3]=     0.111213061898167     0.021262684715955     0.018722232409056
 PRI_MOM_OF_I:10**(-40)*GRAM-CM**2[3]   251.704017199197267  1316.521164600933844  1495.162213201219402
 ZERO_POINT_ENERGY:KCAL/MOL=    59.540109260883582
 VIB._FREQ:CM(-1)[042]=
     7.42    63.77    97.27   103.16   180.22   218.40   369.82   387.56   433.15   547.48
   549.82   731.16   794.01   857.44   889.13   922.32   971.28  1030.73  1082.00  1120.48
  1175.58  1197.35  1257.57  1297.15  1324.82  1355.16  1382.29  1401.76  1479.48  2302.62
  2595.05  2623.64  2636.44  2723.00  2734.25  2806.12  5550.44  7653.86 -8881.37  3513.08
  7618.15 -8992.75
 NORMAL_MODES[01764]=
  -0.0780454010130  -0.2826807000244  -0.0274066005353  -0.0686112486928  -0.2418458408656  -0.0224441117735  -0.0190072822617  -0.0706020788669  -0.0068045484370  -0.0746912291494
  -0.2285816017546  -0.0163672775169  -0.0212522953010  -0.0727861214971  -0.0058451296141  -0.0175881036022  -0.0698016837855  -0.0082341346241   0.1300970039116   0.4866812197874
   0.0375620061545  -0.0228453861719  -0.0647833517275  -0.0033432697053  -0.0726702136131  -0.2226812588863  -0.0185514787946   0.1205276551571   0.3964778208927   0.0311303284280
  -0.0910229422636  -0.2640447089675  -0.0146140712557  -0.0215313740042  -0.0624106607935  -0.0047611649856  -0.0201078854986  -0.0650240992981  -0.0066024914155   0.1523728247498
   0.4188100595095   0.0361204699167  -0.0526083945851   0.4664776425640   0.0347090914367  -0.0422288882663   0.2101936416374   0.0207169081633  -0.0272614915357   0.1174911315505
   0.0027846212766   0.2038582388879  -0.1936635296086  -0.0583830757634   0.0255366213449   0.1250450627442  -0.0080481817031  -0.0944844020686   0.0464612633005   0.0390697105721
  -0.2073308790178   0.0882917237068  -0.0290352722672   0.1256167021047  -0.0902162283322  -0.0640445070652   0.1120137613350  -0.4312352483622   0.1039642152511  -0.1660990824492
   0.0606275515331   0.0054303261982   0.3180854923179  -0.2691638403983  -0.1295286811888   0.0647602657152  -0.1962406957602   0.0263065201818  -0.0147754900257  -0.1143500243270
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   0.0717589612979   0.0447049463626   0.1285798659467   0.2477132912692   0.1544604395956   0.1284625517878   0.2476960875536   0.1545706175608   0.1483068437404   0.2858678949259
   0.1782550549684   0.0372657439391   0.0717668889319   0.0447666763354   0.0372329393373   0.0717541124297   0.0447481052455   0.1482300582217   0.2858475055651   0.1782705826703
  -0.0295440679999  -0.2078433499617   0.4036144765862  -0.0154767721406  -0.1547316507705   0.3374151075086  -0.0098632763556  -0.0576912976852   0.1026099506409  -0.0259555999781
  -0.1654690360637   0.3075690361333  -0.0019973285888  -0.0391302737465   0.0961903063555  -0.0027042067749  -0.0434829474670   0.1041362435972  -0.0475113026009  -0.1705943677007
   0.1996626570595  -0.0108700318866  -0.0537938038324   0.0862128730840  -0.0216024801650  -0.1542382482891   0.3013843653221  -0.0366593333218  -0.1457074365323   0.1927346953440
  -0.0222311910244  -0.1631950211618   0.3224582860861  -0.0090705825802  -0.0487289450169   0.0824969272117  -0.0032662771447  -0.0400099448613   0.0914216062691  -0.0358543488070
  -0.1631524775201   0.2452235016431   0.3981791860311  -0.1938322341042  -0.1236178325398   0.3086206009584  -0.1374885215948  -0.0599606542560   0.1120942547749  -0.0510638649612
  -0.0249707825916   0.3238155212507  -0.1322196475657  -0.0291083730352   0.0767621831803  -0.0373279303369  -0.0236952516436   0.0920150906372  -0.0381436870880  -0.0098772770022
   0.2750609957158  -0.1095599216964  -0.0168800138370   0.1011748351029  -0.0432058064955  -0.0144255309785   0.3199719692750  -0.1081682647695   0.0344075564255   0.2317719711469
  -0.1061956750000  -0.0532060519624   0.3188434425552  -0.1217131250077  -0.0047834666569   0.0996750235345  -0.0316804956039   0.0163722236479   0.0885729369251  -0.0269212922592
   0.0180179168727   0.2560111644161  -0.1332910707128  -0.1036759412477
 #Warning: Hessian matrix is mass-weighted.
 HESSIAN_MATRIX:MILLIDYNES/ANGSTROM/SQRT(MASS(I)*MASS(J))[00903]=
 #  Lower half triangle only
   0.2852945141641  -0.0406332499882   0.0970365139472   0.0257579006453   0.0622654239818   0.2897671544726  -0.1589709819531   0.0144095999987  -0.0583301468383   0.5442269142709
   0.0246995184580  -0.0527686878616   0.0036258530554   0.0394265070928   0.5547775742494  -0.0474396959456  -0.0043299296681  -0.1050555566475  -0.0807416122080  -0.0217516403750
   0.5783481937325  -0.3181255413193   0.1519829465148   0.2816915819500   0.0411094779237  -0.0538275050115  -0.1337139681819   1.2524920089223   0.1251827817190  -0.1904478888374
  -0.2561106909321  -0.0270091522768  -0.0099979873718  -0.0244104629695  -0.3811150348482   0.7973403248635   0.1932473488303  -0.2305122086622  -0.6562319851801  -0.0473991797621
  -0.0477428159077  -0.1911381768857  -0.5473963355094   1.0993853596069   3.3135181432864  -0.0586901245031  -0.0195831266626  -0.0081614070644  -0.1749417573350  -0.0844096511069
   0.0835813043847  -0.0115624102447  -0.0133077503947  -0.0125430834702   0.7694232688155  -0.0193057371596   0.0007582483094  -0.0043890112310  -0.0828224078534  -0.1446426638511
   0.0597118925558  -0.0083544341933  -0.0045508922498  -0.0097462650294   0.0613255336835   0.4179273668759  -0.0154634221076  -0.0073310892786   0.0050934823821   0.0846387294833
   0.0620679568609  -0.1334931450779  -0.0137405926386  -0.0089439634622   0.0005854703348   0.0434752866228  -0.1815169475444   0.5105170890288   0.0272995481638  -0.0365274014938
  -0.0893156857763  -0.2732224339023   0.1228124723233   0.2622725454595  -0.0728011611222   0.0121380359606  -0.0297518335366  -0.0675101818739   0.0007705423862   0.1163374382046
   1.1299221252820  -0.0127378378250   0.0082071386959  -0.0152625312121   0.1157401591864  -0.2811811731343  -0.2727825184681   0.0100382350822   0.0070592026656  -0.0046482090488
  -0.0351569548930   0.0284806619184   0.0546805495352  -0.3905555343321   1.0838889029430  -0.0170822073465  -0.0400995075012  -0.1175431317941   0.2260239329475  -0.2545824009755
  -0.7109363436166  -0.0517744112249  -0.0015911989274  -0.0334650830574   0.0934780775603   0.0105574241895  -0.0816678950792  -1.0151866203553   1.0890192355625   3.2324793053784
  -0.0736322160980   0.0768259650393  -0.0638070469938  -0.1897055505561   0.1354841392063  -0.0171784747307  -0.0001649517890   0.0213111011605  -0.0011156787398   0.0037617866170
  -0.0982647922952   0.0335397376415   0.0206099515062   0.1624773572811   0.0393309618312   0.9604604643610   0.0406277591993  -0.0181500048049   0.0252300503730   0.1352262281394
  -0.8292315763277   0.0905755063625  -0.0018774680493   0.0166032633547   0.0214550689517  -0.0380471787508  -0.1163372681486   0.0444618294935   0.1079638551076  -0.2361042652135
  -0.0855270775963  -0.5903218619968   3.5619126096777  -0.0678123595954   0.0623277869184  -0.0365096146443  -0.0092013667807   0.0674361209071  -0.1828030614098  -0.0198854056148
   0.0318087589331  -0.0137216297866   0.0229029791877   0.0755523853967  -0.0060355802391   0.0930161608228  -0.2720048906009   0.0260039221471   0.1414506734850  -0.5141456247982
   0.7964916766375  -0.0000733495581  -0.0003709466528  -0.0001889230895   0.0001047560064  -0.0002441144467  -0.0000310323274  -0.0000396968732   0.0006468050907   0.0005009994212
   0.0000333695385   0.0002241348782   0.0002442424593  -0.0001712088268   0.0011286683551   0.0001624543578   0.0000270392102   0.0003644174046  -0.0000527452100   0.8165631096295
  -0.0001075593474  -0.0001536142729  -0.0001015220859   0.0000376090488  -0.0000561848968   0.0000836609298   0.0001111260404   0.0003718130552   0.0002682702505   0.0001817006575
   0.0002354555337   0.0001521375837   0.0000367150954   0.0002694610375  -0.0000726705880   0.0000120076798   0.0001297409224  -0.0001086919153   0.2494209558311   0.1077922581062
   0.0000009923477   0.0000849688532   0.0001172542278  -0.0000334974396   0.0000585074026   0.0000326361452   0.0000888685762  -0.0001348242949  -0.0002873055875  -0.0000198551796
  -0.0001190477516  -0.0000782615569   0.0000857814699  -0.0003822766625  -0.0001919221247  -0.0000474404619  -0.0000273523260   0.0000456044592  -0.2105964570231  -0.0666788159737
   0.0851379324548  -0.0016834785370  -0.0008449509619  -0.0020252264258   0.0120298665062  -0.0639755012784   0.0815847846146  -0.0103464557374  -0.0164684998522  -0.0016174498077
  -0.1913840913682   0.1294684459292  -0.1706299930145  -0.0094726427459  -0.0110150152314   0.0004837507988  -0.0235088749661  -0.0069861044472   0.0073324731311  -0.0004176736979
   0.0000194817608   0.0005145206852   1.0889185749759  -0.0021581501846  -0.0046158651976   0.0040428337312  -0.0353379207650  -0.0524231563847   0.0945331719373  -0.0170535627903
  -0.0107094276716  -0.0090454411909   0.1568736666007  -0.4106525419455   0.3930363492830  -0.0092698531815  -0.0069094121331   0.0048884850108  -0.0058296835159  -0.0061012715404
   0.0058048149272   0.0009092523804   0.0001809040323   0.0001366223536  -0.4126980546073   1.6442598513887  -0.0005002318380   0.0003894203016  -0.0038270476137   0.0334852927318
   0.0940574979502  -0.0737927201471  -0.0008455871377   0.0003604536437   0.0104632042657  -0.1718433988516   0.3718334183118  -0.6786013559008   0.0041644564583   0.0034124778221
  -0.0072055742376   0.0122653777390   0.0065997507717  -0.0081503927974   0.0002585143337   0.0002164266622  -0.0003123279783   0.8531758890943  -1.6868668524310   2.9532971719219
  -0.0023998878484  -0.0011334615598   0.0001265917738  -0.0446416980956   0.0019478669832   0.0093945425199   0.0000709706361   0.0003394876342   0.0020230683396  -0.2964686440847
   0.0378148598585  -0.0671667579611  -0.0031172093509  -0.0031240199173   0.0013569129425  -0.0003410882732  -0.0007400167874  -0.0020319463847   0.0001700445578   0.0000086559572
  -0.0000541670896  -0.0736140047038   0.0423452942841  -0.0378840671932   0.6376640565745  -0.0010055290353   0.0000509254184  -0.0006995819959  -0.0135887514177   0.0059966523127
   0.0046683403379  -0.0013371028707  -0.0014254374034   0.0006820456587   0.1224480027388  -0.0411776917117   0.0604534019325  -0.0025078309826  -0.0027113265440   0.0024648496645
  -0.0037651844238   0.0000319621768   0.0015105299749   0.0001269476532   0.0000641760080  -0.0001147863812   0.0674667370481  -0.0355976848567   0.0019747463197  -0.1563982548387
   0.5167083491854   0.0010334806318   0.0000781688079   0.0004232202943   0.0102558433888  -0.0077008013886  -0.0010033592576  -0.0009358353997  -0.0002699588837  -0.0013265479795
  -0.0087792386164   0.0267964732318  -0.0411794461796   0.0031117513563   0.0042046600056  -0.0021193626748   0.0005592113430  -0.0010093619586   0.0025490312861   0.0001111278218
   0.0001148662796  -0.0000078145981  -0.0888577959397   0.0593220624445  -0.0001464475239  -0.0605002134771  -0.1007546383766   0.4339270702921   0.0000950049735   0.0008214833975
   0.0003436166456  -0.0001933403065   0.0005252555087   0.0001181270197   0.0001354368800  -0.0014391374657  -0.0010679161618   0.0000026951298  -0.0004275260076  -0.0005730098923
   0.0003247978716  -0.0024958815095  -0.0004145280068  -0.0000587693817  -0.0006438482613   0.0002750024226  -0.8391896533522  -0.2455680611823   0.2043407294079   0.0011365182619
  -0.0024757922236  -0.0004879074108  -0.0004485820758  -0.0002577888012  -0.0001015443790   1.9059021176141   0.0003488536072   0.0004223261218   0.0003183326033  -0.0002113883150
   0.0001855169259  -0.0002805937942  -0.0003189095612  -0.0010377929503  -0.0007906137188  -0.0005979507704  -0.0007770651574  -0.0005297449715  -0.0001656878057  -0.0008424028427
   0.0004063074356  -0.0000021996458  -0.0002071955761   0.0003525882324  -0.2454745808999  -0.1346381988686   0.0640744667842  -0.0000172955656  -0.0007338037407  -0.0007311823588
  -0.0000723847249  -0.0001893503639  -0.0004956522745   0.5865064992265   0.3220725479918   0.0000064466775  -0.0001669487098  -0.0003434912079   0.0001260631287  -0.0001464291098
  -0.0000961014503  -0.0002803937736   0.0002227489181   0.0007670831174   0.0000260578191   0.0003208018694   0.0001568023735  -0.0002064434746   0.0009328465750   0.0005587929405
   0.0000792185167   0.0000895363406  -0.0000694847062   0.2024323795977   0.0634283296140  -0.1104785574662  -0.0006911520896  -0.0007798702152   0.0009576828520   0.0001367470316
   0.0003081520376  -0.0000009356949  -0.5504816549695  -0.1825990750349   0.3044616951489  -0.0027926481637  -0.0017952824843  -0.0005191319089  -0.0173710797374  -0.0244080363171
  -0.0107940964727  -0.0011517336948   0.0009476338711   0.0030480199425  -0.0745991915697  -0.0176054753734  -0.0317442310615   0.0033733195234   0.0031436229248  -0.0036625530811
  -0.0040734828201  -0.0002538077558   0.0019709626048   0.0006449542358  -0.0000669267007  -0.0001880035152  -0.0323656202086  -0.0322708351973  -0.0666682555457  -0.0461726904343
   0.0327371639745   0.0216425146478  -0.0016880835789   0.0000103459228   0.0004279577058   0.1409949313480  -0.0007552481161  -0.0002453931376  -0.0001163295103  -0.0127917648343
  -0.0139135269683  -0.0044038386882   0.0009484127595  -0.0000564279051   0.0012981359383  -0.0903951787928  -0.0767192143242  -0.0647331767605   0.0019236681473   0.0002953156898
  -0.0028529312672  -0.0018554244254  -0.0008269433971   0.0006857876900  -0.0006227169798  -0.0005117132331   0.0001798043254  -0.0018047721392   0.0283996927175   0.0128919065415
   0.1024789562075  -0.2000214721958  -0.0739671121233   0.0012778315226   0.0018229732310  -0.0004391244400  -0.0149146314149   0.2718807596692   0.0011206680209   0.0001537358487
   0.0011075398459  -0.0043929280124   0.0025302454845   0.0109782596101   0.0028042572150   0.0010930344439  -0.0008133437500  -0.0747130645098  -0.0303047190444  -0.1058866884431
  -0.0034501766508  -0.0034238820336  -0.0015554450397   0.0011046632183   0.0016587045959  -0.0033265570436  -0.0003518729026  -0.0001826717817   0.0002933003468  -0.0559657019359
  -0.0546399848790  -0.0877638125194   0.0694355837401  -0.1046589190012  -0.0920014520287   0.0006593720667   0.0007038064059  -0.0008777175244   0.0071350728421   0.1413880257819
   0.1953544317886  -0.0002845802051  -0.0000530277845   0.0005080038197  -0.0071607888949   0.0060132132978   0.0009229683612  -0.0006857015313  -0.0008301590996  -0.0004748011763
  -0.1733441847831  -0.0119834491842   0.0780895532760  -0.0030510346024  -0.0023521567312   0.0021999091879   0.0004372726060   0.0011871101323  -0.0011193895304  -0.0009998103832
  -0.0001897365899   0.0003282744726  -0.0105160982191  -0.0030742044125  -0.0080898617806  -0.4823247121301  -0.1915128186967   0.3386168315789   0.0023002320120   0.0010200759896
  -0.0006982293628  -0.0329964785146   0.0378486675463   0.0546512962185   2.3391433845566  -0.0002110064279  -0.0000425741923   0.0000643285147  -0.0012173041412   0.0004942954944
  -0.0007697984307  -0.0007606504781   0.0002845922112  -0.0000848981990  -0.0053993136832   0.0096616909793   0.0148355969509   0.0000646140424  -0.0009431041874   0.0001055967730
  -0.0003873672986   0.0006327563279   0.0004394543194  -0.0010965515220   0.0001014594452   0.0005368123395   0.0127362097151   0.0011204618060  -0.0041592255482  -0.2047222740194
  -0.2586277799772   0.2075489895672   0.0026972900043   0.0003659299324  -0.0013399675370   0.0774980209724  -0.0099651560640  -0.0810591546452   0.5343051504936   0.9773470270270
  -0.0018889759807  -0.0011782147950  -0.0012618126761  -0.0036386637830   0.0052826475188   0.0023134792261  -0.0001735554881   0.0024383772865   0.0041111482819   0.0105600897912
  -0.0157798383707   0.0276168202666  -0.0011087189031  -0.0023607523339  -0.0010438634991  -0.0001533256546   0.0026885954903  -0.0018337302583   0.0007105361737   0.0001848898938
  -0.0003972718017  -0.0033424310484  -0.0057673848724   0.0121640012270   0.3262086306931   0.2097486443134  -0.5255126850005  -0.0016508352801  -0.0006856080063   0.0008990171009
   0.0944384305659  -0.0412379102973  -0.0813253556412  -1.6439250438962  -0.6886850294596   2.1901217500964   0.0005313930171  -0.0001934970984   0.0014467145332  -0.0007086497630
   0.0006051065093  -0.0038268913997   0.0007698420657   0.0001833054624  -0.0018171261864  -0.0571247288604   0.0794255190803  -0.0653584789003  -0.0009864815176   0.0019281644766
   0.0000110741430  -0.0051713988305  -0.0040086989757   0.0008849165139  -0.0001704255017  -0.0000278890055  -0.0000680700803  -0.0264122046275   0.0201512363944   0.0152080186317
  -0.2708392416903   0.1694149314163  -0.1393571848538   0.0003193923188   0.0002698865292   0.0000879665556  -0.0061568424784   0.0267013945211   0.0009521087163   0.0943921618229
  -0.1251470530061   0.1305786567442   1.0942189039039  -0.0012332343528  -0.0015460042679  -0.0001706954583   0.0028399639443   0.0017198297952   0.0003264509106   0.0013874902127
   0.0041374771701   0.0014788339301   0.0304938623379  -0.0046388768534  -0.0065671998528   0.0000014800817   0.0003675672192  -0.0023468474574  -0.0016199983292   0.0027500623125
  -0.0015070062434   0.0003070100734   0.0001822398950  -0.0000072776794  -0.0131381368222   0.0055720517095   0.0127510212182   0.1645881718271  -0.5670818225488   0.3066873999243
  -0.0007289970373  -0.0004802992272  -0.0000494392460   0.0485398477327  -0.0964633517688   0.0292382268124   0.0017979272403  -0.0815551566657   0.1731419318700  -0.8597179792698
   2.4268592417891   0.0007430687166   0.0005797869844  -0.0002242428476   0.0015040027011  -0.0016118344145  -0.0006836351155  -0.0013137474539  -0.0007765587811  -0.0001679151770
  -0.0209028186327   0.0336063388855  -0.0204218261789   0.0011605626930  -0.0005509484202   0.0014027605072  -0.0003687660386  -0.0010998962696   0.0026393857029  -0.0007180584742
  -0.0002434652800   0.0000855882567  -0.0104585418331   0.0051802471892   0.0021355263504  -0.1584361200387   0.3263092519852  -0.4605969030598   0.0015305733417   0.0009987356923
  -0.0002626591925   0.0165526821571  -0.0392862065771   0.0378764466263  -0.0097364563346   0.2510213789968  -0.1645375940407   0.5652885113249  -1.3368384135626   1.6713707170469
   0.0000148229111  -0.0003280840841  -0.0000980406079   0.0000232538996  -0.0002056104107  -0.0001244876451  -0.0000633394243   0.0005331630566   0.0003991949559  -0.0000969108088
   0.0000513625929   0.0001818294217  -0.0002006399477   0.0010619039437   0.0002238635249   0.0000531483863   0.0002257983990  -0.0000840051530  -0.0899261628567  -0.0366809146031
   0.0336233537419  -0.0005542011053   0.0010367455616   0.0001596437803   0.0001806252692   0.0000769212255   0.0000002433303  -0.8108935887632  -0.2625362055442   0.2743002040599
   0.0007243263056  -0.0002158699912  -0.0001823284722  -0.0008323205803  -0.0010047977053   0.0006341998843  -0.0000822459440   0.0002999298571  -0.0004360631174   0.7920425629130
  -0.0001765157503  -0.0002526382312  -0.0001819783444   0.0001388997977  -0.0000838768750   0.0000973532600   0.0001399063577   0.0005594249262   0.0004499230786   0.0002351974762
   0.0003339069417   0.0002482272904   0.0001126404572   0.0006005336580  -0.0001822248980  -0.0000068362486   0.0001295371938  -0.0001551877395  -0.0362952272467   0.0090065318527
   0.0110228150469  -0.0001579359371   0.0002773576641   0.0004033733088   0.0000932046269   0.0000757417258   0.0002103290998  -0.2634625304983  -0.1452565109251   0.0952021837106
   0.0002958797826  -0.0011416905926  -0.0003940033095  -0.0005964409489  -0.0003955301971   0.0004058241961  -0.0001666504781   0.0002440284849  -0.0005072007675   0.2642705146377
   0.1176136943167  -0.0000289602189   0.0000219433294   0.0001743617739  -0.0000679309746   0.0000691501448   0.0000510919183   0.0001790722402   0.0000244776294  -0.0003129622904
   0.0000084930079  -0.0001405315797  -0.0000611828376   0.0001037871102  -0.0004055940517  -0.0003619054678  -0.0000062562237  -0.0000427043502  -0.0000135135835   0.0352168420322
   0.0116583554630   0.0104603773970  -0.0000228699016   0.0004557222083  -0.0004843669595  -0.0000588437441  -0.0001386116590   0.0000288334442   0.2725670718631   0.0944119638415
  -0.1528943096316  -0.0001484480418   0.0001287494317   0.0004353349630   0.0002231539501   0.0005116598984  -0.0003036233944   0.0000018417060   0.0000541498060   0.0000616613409
  -0.2712669741372  -0.0935828998032   0.1217931645919
 NORMAL_MODE_SYMMETRY_LABELS[042]=
   1A      2A      3A      4A      5A      6A      7A      8A      9A     10A   
  11A     12A     13A     14A     15A     16A     17A     18A     19A     20A   
  21A     22A     23A     24A     25A     26A     27A     28A     29A     30A   
  31A     32A     33A     34A     35A     36A     37A     38A     39A     40A   
  41A     42A   
 VIB._T_DIP:ELECTRONS[042]=
    0.029175493102    0.118050377588    0.068910698771    0.074613270428    0.292503172126    0.294125511818    0.461816168616    0.185255522569    0.134251697554    1.940502354244
    1.857685897836    0.900969582714    0.837071901101    0.494106177343    0.125993950993    0.329453375970    1.004283601751    0.216074210326    0.193843075778    0.070281118688
    0.169242931816    0.358883264063    0.169054649655    0.122025876893    0.389377940516    0.209396109362    0.191844069072    0.731506363896    0.361465571762    7.386543193967
    0.410805748979    0.733693446770    1.017762629043    0.641121080042    0.549244800051    0.772142038348    0.225691470239    0.125323565797    0.170643945800    0.001678733110
    0.018012540692    0.051453499173
 VIB._TRAVEL:ANGSTROMS[042]= 
    0.030677694125    0.050882659242    0.101916264182    0.176069360435    0.083533061317    0.069565111946    0.089199121595    0.082656542994    0.089855913963    0.097138157603
    0.096907158173    0.084717453454    0.218613501986    0.109320163834    0.093116462431    0.141084416880    0.078550188553    0.107723611816    0.127618720433    0.155774314595
    0.097533979425    0.091671359612    0.151357635865    0.144990822689    0.159935589006    0.055801612375    0.145072834118    0.066341331712    0.137170155540    0.047382013375
    0.135956829204    0.133001644129    0.137983701846    0.138643412469    0.139055422641    0.132920026949    0.460313759466    0.878133683469    0.678470197470    0.554339125218
    0.536200181975    0.662029311244
 VIB._RED_MASS:AMU[042]= 
    2.383971457472    2.075675143864    5.047031645070    7.884808665987    4.002514160119    1.871848888289    2.234284056743    1.509671817870    3.346985984781    6.932785345466
    6.894684058237    3.127027455603    0.884965085073    0.907123080849    1.457570955625    0.397771604382    4.037187109684    0.884900722963    0.786749732640    0.437639444534
    0.910523623685    0.977378396057    0.542738025188    0.465443000800    0.537901116702    7.927708758929    0.500233394527    3.618144107175    0.757075355446    6.941496785358
    0.714304038451    0.847309542437    0.845272526547    0.768468701862    0.840785684545    0.911224653773    2.352210051902    3.153940939367    1.983163379824    1.672243126985
    1.777816221386    1.761833175998
 VIB._EFF_MASS:AMU[042]= 
 9659.310967846564  408.441414119907   66.738142957614   21.085280453103   53.621214505813   63.801352957924   22.916022426419   25.465961432548   19.280722780635   13.052913090325
   13.059318740715   12.849858509788    1.776954275128    6.580401482483    8.746585174987    3.672952271839   11.251692508443    5.637559875688    3.826494019481    2.480041226434
    6.029656202318    6.701441265395    2.340544371708    2.472782710231    1.989800012623   15.979880879293    2.317841128951   10.929855872678    2.422306495509   13.043890370842
    1.405749860089    1.452905853287    1.343333126661    1.288280575580    1.275387203339    1.360097956509    0.057335231796    0.011424968930    0.016493574969    0.062462138127
    0.030785976075    0.017108404324
 THERMODYNAMIC_PROPERTIES_TEMPS:K[000]= 

 ENTHALPY_TOT:CAL/MOL[000]= 

 HEAT_CAPACITY_TOT:CAL/K/MOL[000]= 

 ENTROPY_TOT:CAL/K/MOL[000]= 

 H_O_F(T):KCAL/MOL[000]= 

 ATOM_X_FORCE:ANGSTROMS[042]=
    4.8790953800000    6.8880495400000    3.5648869000000
    3.7138746600000    6.9103490400000    2.6514257900000
    4.5022436300000    7.2699278600000    4.4734766200000
    2.6452997300000    6.1107610300000    3.3142558000000
    4.0984309700000    6.4873019700000    1.7158946600000
    3.4791670300000    7.9986289800000    2.4886888400000
    0.4511955600000    1.2331308600000    2.9221720800000
    2.9411642700000    5.5277664100000    4.1552267900000
    1.2211612100000    6.5282494100000    3.0699877400000
    1.5406063900000    1.5763933300000    2.6369151000000
    1.7241128600000    5.3133201900000    2.4142533200000
    0.5226132100000    6.1341378500000    3.8105266900000
    0.8354992600000    7.3426486200000    2.4263760900000
    2.5887558500000    1.9395349200000    2.2598835900000
 INT_FORCE_CONSTS:MILLIDYNES/ANGSTROM[042]= 
    4.5645410755178    1.5525260099547    4.6361005960934
    6.5367094459118    6.6634334816827    6.9465401321844
    1.2623867028731    0.8036393179373    3.3396949553495
    9.2415428514939    5.0197256317006    6.1318207362547
    1.1388485164591    1.0924516314034    3.2580158956954
    0.9680480988609    3.5900517394294    0.8027839582553
   13.0645198169575    1.7246114563581    1.3621558320583
    1.0975210281258    1.6572495135095    2.9766282362749
    7.6589829924599    6.2061840168736    5.2118980242193
   22.8917903613950    3.8684133784471    3.6568894084637
    2.2558343072440    4.3499290506484    3.1255536857275
    2.3576226148127    0.9850680740654    2.2074237046969
    1.1028632320838    2.4460314435182    1.6845745401977
   12.6722057395917    1.8817485430483    1.9486175511940
 CPU_TIME:SECONDS[1]=        0.38
 END OF MOPAC FILE
 *******************************************************************************

Output text

xml

<comment class="example.output" id="vibrations">
        <module cmlx:templateRef="vibrations">
           <array dataType="xsd:double" dictRef="cc:frequency" size="42">7.42 63.77 97.27 103.16 180.22 218.40 369.82 387.56 433.15 547.48 549.82 731.16 794.01 857.44 889.13 922.32 971.28 1030.73 1082.00 1120.48 1175.58 1197.35 1257.57 1297.15 1324.82 1355.16 1382.29 1401.76 1479.48 2302.62 2595.05 2623.64 2636.44 2723.00 2734.25 2806.12 5550.44 7653.86 -8881.37 3513.08 7618.15 -8992.75</array>
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        </module> 
    </comment>

Template definition

xml

<templateList>  <template pattern="\s*VIB._FREQ:CM\(\-1\).*" endPattern="\s*[a-zA-Z\#].*" endOffset="0">    <record />    <record repeat="*" makeArray="true">&#123;1_10F,cc:frequency&#125;</record>
        </template>  <template pattern="\s*NORMAL_MODES.*=" endPattern="\s*[a-zA-Z\#].*" endOffset="0">    <record />    <record repeat="*" makeArray="true">&#123;1_10F,cc:displacement&#125;</record>
        </template>  <template pattern="\s*VIB._T_DIP:ELECTRONS.*" endPattern="\s*[a-zA-Z\#].*" endOffset="0">    <record />    <record repeat="*" makeArray="true">&#123;1_10F,mp:transitiondipole&#125;</record>
        </template>
    </templateList>
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:module" />

ADF

nmr

dirac

adf

model.parameters

adf.runtype

adf.computation

adf.results

adf.frequencyanalysis

quild.module

statistics

quild.iteration

AMS

nmr

dirac

adf

model.parameters

adf.results

Amber

amber.parm

CASTEP

setup

final

Gaussian

l1

l1.end

l101

l601.popanal

mulliken

link1a

l103

preddelta

l202

l301

l302

l401

l401.orbsym

l401.alphabeta

l502

l716

l716.forcematrix

l716.thermochemistry

l914

l301

l401

l401.orbsym

l401.alphabeta

GROMACS

times

GronOR

GRRM

LAMMPS

MOLCAS

mulliken

properties

spin.orbit

spin.free

thermochemistry

MOPAC

optimization

Orca

mullikenpopulation

loewdin

mayer

electricproperties

ci

tddft

QuantumEspresso

Turbomole

module

population.analysis

orbitalenergies

turbomole.control

vibrations

orbitals.control

turbomole.coord

VASP

incar

potcar

eigenvalues

vibrations

Implementation level

Template attributes

Input

Output text

Template definition