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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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Tag: Branch: Tree: 57d8339d20
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CMMDE/cmmde_gui/test/ala/freq/cmmd.hess

192 lines
13 KiB
Raw Blame History

$orca_hessian_file
$act_atom
0
$act_coord
0
$act_energy
-4.175219
$hessian
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0 5.1329127386E-01 -3.3636519648E-06 2.7836910958E-06 -2.9809786459E-01 -2.0111847410E-07
1 -3.3636519648E-06 5.1328774831E-01 -4.1292960070E-07 -2.1994454789E-07 -4.3442763969E-02
2 2.7836910958E-06 -4.1292960070E-07 5.1328754864E-01 1.3916768318E-07 -9.6603597691E-09
3 -2.9809786459E-01 -2.1994454789E-07 1.3916768318E-07 3.4272726540E-01 2.6835972750E-07
4 -2.0111847410E-07 -4.3442763969E-02 -9.6603597691E-09 2.6835972750E-07 4.6441081937E-02
5 1.3206793443E-07 -9.6670189178E-09 -4.3442747837E-02 -1.0713789465E-07 -6.1757220961E-08
6 -7.1733839407E-02 -5.6161287709E-02 5.7008315131E-02 -1.4874636926E-02 -2.3542514267E-02
7 -5.6161183538E-02 -1.5492116032E-01 1.1316381228E-01 -1.6485567775E-03 -9.8151070450E-04
8 5.7008202738E-02 1.1316379791E-01 -1.5830910508E-01 1.6733965622E-03 1.1842231955E-03
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13 7.7454422495E-02 -2.5547116451E-01 -5.5114568815E-02 2.2731759983E-03 -2.0336583113E-03
14 2.0132744638E-02 -5.5114592448E-02 -5.7768143367E-02 5.9102415832E-04 -5.7681327417E-04
5 6 7 8 9
0 1.3206793443E-07 -7.1733839407E-02 -5.6161183538E-02 5.7008202738E-02 -7.1734575351E-02
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2 -4.3442747837E-02 5.7008315131E-02 1.1316381228E-01 -1.5830910508E-01 -7.7144027878E-02
3 -1.0713789465E-07 -1.4874636926E-02 -1.6485567775E-03 1.6733965622E-03 -1.4874656620E-02
4 -6.1757220961E-08 -2.3542514267E-02 -9.8151070450E-04 1.1842231955E-03 -8.9246273506E-03
5 4.6441107085E-02 2.3897558740E-02 1.1842547839E-03 -1.0169431892E-03 -3.2337164017E-02
6 2.3897558740E-02 7.9358259250E-02 6.5343154941E-02 -6.6328653384E-02 3.6258428420E-03
7 1.1842547839E-03 6.5343154941E-02 1.7614546490E-01 -1.3166436950E-01 2.4437918892E-03
8 -1.0169431892E-03 -6.6328653384E-02 -1.3166436950E-01 1.8008726052E-01 9.9401130438E-03
9 -3.2337164017E-02 3.6258428420E-03 2.4437918892E-03 9.9401130438E-03 7.9358947320E-02
10 -6.0756496012E-04 6.9751642011E-03 4.8745925129E-03 2.1168626472E-02 2.4770458157E-02
11 -2.0159862303E-03 -7.4919127771E-03 -4.3037037576E-03 -2.5373371238E-02 8.9755942634E-02
12 8.4395802803E-03 3.6258575186E-03 -9.9755627888E-03 -2.2947274765E-03 3.6259250755E-03
13 -5.7661955222E-04 7.3867085647E-03 -2.5114204535E-02 -3.8547822493E-03 3.0006239868E-03
14 3.5149897336E-05 -7.0865402046E-03 2.1617527214E-02 4.6153930316E-03 9.7865512730E-03
10 11 12 13 14
0 -2.1289669385E-02 -7.7143867707E-02 -7.1734900154E-02 7.7454422495E-02 2.0132744638E-02
1 -5.9462115086E-02 -5.8048774107E-02 7.7454583479E-02 -2.5547116451E-01 -5.5114592448E-02
2 -5.8048812159E-02 -2.5377698527E-01 2.0132790190E-02 -5.5114568815E-02 -5.7768143367E-02
3 -6.2501434377E-04 -2.2641275020E-03 -1.4874651446E-02 2.2731759983E-03 5.9102415832E-04
4 1.7432106214E-05 -6.0733966207E-04 3.2467074451E-02 -2.0336583113E-03 -5.7681327417E-04
5 -6.0756496012E-04 -2.0159862303E-03 8.4395802803E-03 -5.7661955222E-04 3.5149897336E-05
6 6.9751642011E-03 -7.4919127771E-03 3.6258575186E-03 7.3867085647E-03 -7.0865402046E-03
7 4.8745925129E-03 -4.3037037576E-03 -9.9755627888E-03 -2.5114204535E-02 2.1617527214E-02
8 2.1168626472E-02 -2.5373371238E-02 -2.2947274765E-03 -3.8547822493E-03 4.6153930316E-03
9 2.4770458157E-02 8.9755942634E-02 3.6259250755E-03 3.0006239868E-03 9.7865512730E-03
10 6.5079793563E-02 6.7539019241E-02 -9.8303155390E-03 -1.0508688577E-02 -3.0050216659E-02
11 6.7539019241E-02 2.9116129859E-01 -2.8537771275E-03 -4.5777014462E-03 -9.9903027647E-03
12 -9.8303155390E-03 -2.8537771275E-03 7.9359252291E-02 -9.0117197664E-02 -2.3424369102E-02
13 -1.0508688577E-02 -4.5777014462E-03 -9.0117197664E-02 2.9313239407E-01 6.4125091508E-02
14 -3.0050216659E-02 -9.9903027647E-03 -2.3424369102E-02 6.4125091508E-02 6.3108869270E-02
$vibrational_frequencies
15
0 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 1385.802989
7 1385.804694
8 1385.819131
9 1557.265928
10 1557.278661
11 3090.006354
12 3103.914034
13 3103.936524
14 3103.959260
$normal_modes
15 15
0 1 2 3 4
0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5 6 7 8 9
0 0.0000000000E+00 1.1460429268E-01 -3.4379236967E-02 -4.7849264525E-02 -6.2196180136E-08
1 0.0000000000E+00 5.8576857374E-02 7.7750867247E-02 8.4434109433E-02 5.7988235870E-06
2 0.0000000000E+00 -6.3442646325E-03 9.6842579071E-02 -8.4775157264E-02 5.6540900942E-06
3 0.0000000000E+00 5.3322377490E-02 -1.5995533024E-02 -2.2262979463E-02 2.3670438248E-07
4 0.0000000000E+00 -2.7535711067E-01 -3.6548194224E-01 -3.9692559975E-01 -3.6560167528E-01
5 0.0000000000E+00 2.9827653543E-02 -4.5522985733E-01 3.9852923127E-01 -3.4113931628E-01
6 0.0000000000E+00 -3.9889455056E-01 1.1846683962E-01 3.9173216657E-01 1.2781240094E-02
7 0.0000000000E+00 2.2582223879E-03 -4.5119127032E-01 -6.5843512581E-02 3.5285840880E-01
8 0.0000000000E+00 -2.5200659617E-01 -3.6833527333E-01 6.2452757104E-02 3.5395910859E-01
9 0.0000000000E+00 -4.5760273347E-01 3.2700273115E-01 1.0126357845E-01 4.0172057861E-01
10 0.0000000000E+00 -2.1431150072E-01 -2.4104848320E-01 -4.8999373348E-01 2.1441650987E-01
11 0.0000000000E+00 2.5110611645E-01 -4.2335079059E-03 6.1322674707E-02 -2.0650819767E-01
12 0.0000000000E+00 -5.6241255314E-01 -1.9822236936E-02 9.9423500526E-02 -4.1450131430E-01
13 0.0000000000E+00 -2.1057238274E-01 1.3126766153E-01 -5.3326527601E-02 -2.0174234028E-01
14 0.0000000000E+00 4.6669019129E-02 -3.2614602137E-01 4.8784852530E-01 1.9362103306E-01
10 11 12 13 14
0 -1.1685424666E-06 1.0305848845E-04 -1.6400025343E-02 -3.1979547838E-03 8.5675284564E-02
1 -5.0070919903E-07 5.4593202416E-05 -5.8809524764E-02 -6.3052970933E-02 -1.3611266360E-02
2 7.9760804626E-07 -4.9746676876E-05 6.2385950041E-02 -6.0279016142E-02 9.6922378022E-03
3 -1.3626230096E-06 4.9897892641E-01 1.6230624130E-01 3.1593465320E-02 -8.4545192635E-01
4 3.4111349028E-01 2.6482553553E-05 -2.7197780136E-02 -2.9159539116E-02 -6.2950067490E-03
5 -3.6557650895E-01 -2.3880077608E-05 2.8851914775E-02 -2.7876771652E-02 4.4822877101E-03
6 -4.7122878139E-01 -1.6697405729E-01 2.8914304946E-01 6.4174313555E-03 -5.0797945399E-03
7 1.2657588124E-01 -3.3151699796E-01 5.6180656381E-01 -1.3489457042E-02 -9.5034841166E-02
8 -1.0916974631E-01 3.3651927657E-01 -5.6903524917E-01 -4.3792105404E-02 9.4560503801E-02
9 2.4669155397E-01 -1.6662718301E-01 -1.3331926298E-01 2.4512947958E-01 -7.7040068406E-02
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11 2.9276305623E-02 -4.5446595783E-01 -3.1396261364E-01 6.4450414089E-01 -3.1360477361E-01
12 2.2455251402E-01 -1.6660569754E-01 -1.2271266231E-01 -2.4503458766E-01 -9.3307023098E-02
13 -3.3763214961E-02 4.5623328713E-01 2.8795749205E-01 6.3756221815E-01 3.5759862079E-01
14 4.4546044560E-01 1.1856332655E-01 1.1077526755E-01 1.4542987792E-01 9.9072430276E-02
#
# The atoms: label mass x y z (in bohrs)
#
$atoms
5
C 12.01100 2.018492210263 0.132035672370 0.041192324579
H 1.00800 4.063478598403 0.132037299586 0.041191297887
H 1.00800 1.336837066645 -1.221049384893 1.414683138767
H 1.00800 1.336828145995 -0.380899654918 -1.817355859331
H 1.00800 1.336824342127 1.998051892739 0.526250349434
$actual_temperature
0.000000
$frequency_scale_factor
1.000000
$dipole_derivatives
15
-0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00
-2.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 2.0000000000E-01
0.0000000000E+00 2.0000000000E-01 -0.0000000000E+00
0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -2.0000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 -2.0000000000E-01 -0.0000000000E+00
0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00
#
# The IR spectrum
# wavenumber eps Int TX TY TZ
#
$ir_spectrum
15
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
1385.80 0.00043085 2.17736113 -0.002037 -0.001583 -0.009506
1385.80 0.00291380 14.72516324 0.000611 -0.019085 -0.017074
1385.82 0.00019488 0.98483488 0.000850 0.004423 -0.004858
1557.27 0.00475914 24.05072327 -0.000000 0.021765 0.021908
1557.28 0.00011600 0.58621836 0.000000 -0.002953 0.003811
3090.01 0.00213139 10.77118066 -0.013874 -0.003329 0.003419
3103.91 0.01079707 54.56396020 -0.004326 -0.022844 0.023344
3103.94 0.00634783 32.07932697 -0.000842 -0.018162 -0.017539
3103.96 0.00587823 29.70617211 0.022536 -0.007011 0.005826
$end