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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: 05684f9cf6
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Create tag ${ searchTerm }
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CMMDE/cmmde_gui/test/metana4/freq/cmmd.hess

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addition to xTB functions
2 years ago
$orca_hessian_file
$act_atom
0
$act_coord
0
$act_energy
-4.175219
$hessian
15
0 1 2 3 4
0 5.1329124197E-01 1.2397513696E-06 -1.9336188243E-06 -2.9809785008E-01 6.5067715371E-08
1 1.2397513696E-06 5.1328940298E-01 -1.8245823476E-07 7.0354760048E-08 -4.3442838312E-02
2 -1.9336188243E-06 -1.8245823476E-07 5.1328595735E-01 5.1765629073E-07 1.2161961678E-08
3 -2.9809785008E-01 7.0354760048E-08 5.1765629073E-07 3.4272725350E-01 -2.0887296045E-08
4 6.5067715371E-08 -4.3442838312E-02 1.2161961678E-08 -2.0887296045E-08 4.6441085577E-02
5 4.8809468913E-07 1.2144494284E-08 -4.3442678852E-02 -9.7510496797E-07 1.3070507076E-08
6 -7.1733555769E-02 9.6245134005E-03 7.9445859084E-02 -1.4874629663E-02 4.0346654793E-03
7 9.6244889656E-03 -4.6716932753E-02 -2.7026381029E-02 2.8256521323E-04 1.5085935679E-04
8 7.9445753157E-02 -2.7026395205E-02 -2.6652516192E-01 2.3318791350E-03 -2.8279570057E-04
9 -7.1734826360E-02 -7.3616078627E-02 -3.1386574745E-02 -1.4874679000E-02 -3.0858206663E-02
10 -7.3615887799E-02 -2.3497669850E-01 -8.1664241718E-02 -2.1605946446E-03 -1.8192325555E-03
11 -3.1386515521E-02 -8.1664339090E-02 -7.8259296957E-02 -9.2128161680E-04 -8.5447861395E-04
12 -7.1734915561E-02 6.3990255254E-02 -4.8057868960E-02 -1.4874638455E-02 2.6823496972E-02
13 6.3990091744E-02 -1.8816218160E-01 1.0869079920E-01 1.8781504373E-03 -1.3293052589E-03
14 -4.8057785754E-02 1.0869091008E-01 -1.2506844713E-01 -1.4105583738E-03 1.1372483510E-03
5 6 7 8 9
0 4.8809468913E-07 -7.1733555769E-02 9.6244889656E-03 7.9445753157E-02 -7.1734826360E-02
1 1.2144494284E-08 9.6245134005E-03 -4.6716932753E-02 -2.7026395205E-02 -7.3616078627E-02
2 -4.3442678852E-02 7.9445859084E-02 -2.7026381029E-02 -2.6652516192E-01 -3.1386574745E-02
3 -9.7510496797E-07 -1.4874629663E-02 2.8256521323E-04 2.3318791350E-03 -1.4874679000E-02
4 1.3070507076E-08 4.0346654793E-03 1.5085935679E-04 -2.8279570057E-04 -3.0858206663E-02
5 4.6441107990E-02 3.3302783443E-02 -2.8286486520E-04 -2.1496651643E-03 -1.3157026137E-02
6 3.3302783443E-02 7.9357939516E-02 -1.1198097960E-02 -9.2434286008E-02 3.6258646384E-03
7 -2.8286486520E-04 -1.1198097960E-02 5.0250540396E-02 3.1444808168E-02 9.2988631410E-03
8 -2.1496651643E-03 -9.2434286008E-02 3.1444808168E-02 3.0599365359E-01 4.2787683941E-03
9 -1.3157026137E-02 3.6258646384E-03 9.2988631410E-03 4.2787683941E-03 7.9359228660E-02
10 -8.5445096456E-04 -1.5173817773E-03 -5.4229537807E-03 -3.8933573343E-03 8.5651177623E-02
11 -1.7919235847E-04 -1.0123170451E-02 -2.9365936590E-02 -1.5075876057E-02 3.6518083350E-02
12 -2.0145270229E-02 3.6258643714E-03 -8.0081009860E-03 6.3755609138E-03 3.6258952566E-03
13 1.1372897969E-03 -9.4394046146E-04 1.7391442824E-03 -2.4156055545E-04 9.5256102385E-03
14 -6.6898054616E-04 -1.0192651199E-02 2.5230864863E-02 -2.2238030879E-02 3.7475190212E-03
10 11 12 13 14
0 -7.3615887799E-02 -3.1386515521E-02 -7.1734915561E-02 6.3990091744E-02 -4.8057785754E-02
1 -2.3497669850E-01 -8.1664339090E-02 6.3990255254E-02 -1.8816218160E-01 1.0869091008E-01
2 -8.1664241718E-02 -7.8259296957E-02 -4.8057868960E-02 1.0869079920E-01 -1.2506844713E-01
3 -2.1605946446E-03 -9.2128161680E-04 -1.4874638455E-02 1.8781504373E-03 -1.4105583738E-03
4 -1.8192325555E-03 -8.5447861395E-04 2.6823496972E-02 -1.3293052589E-03 1.1372483510E-03
5 -8.5445096456E-04 -1.7919235847E-04 -2.0145270229E-02 1.1372897969E-03 -6.6898054616E-04
6 -1.5173817773E-03 -1.0123170451E-02 3.6258643714E-03 -9.4394046146E-04 -1.0192651199E-02
7 -5.4229537807E-03 -2.9365936590E-02 -8.0081009860E-03 1.7391442824E-03 2.5230864863E-02
8 -3.8933573343E-03 -1.5075876057E-02 6.3755609138E-03 -2.4156055545E-04 -2.2238030879E-02
9 8.5651177623E-02 3.6518083350E-02 3.6258952566E-03 9.5256102385E-03 3.7475190212E-03
10 2.6928758402E-01 9.5015204953E-02 -8.3551593100E-03 -2.7064363686E-02 -8.6010971628E-03
11 9.5015204953E-02 8.6950372585E-02 5.9138027519E-03 1.6871054692E-02 6.5655032390E-03
12 -8.3551593100E-03 5.9138027519E-03 7.9359277602E-02 -7.4451784527E-02 5.5914882718E-02
13 -2.7064363686E-02 1.6871054692E-02 -7.4451784527E-02 2.1482039264E-01 -1.2646013620E-01
14 -8.6010971628E-03 6.5655032390E-03 5.5914882718E-02 -1.2646013620E-01 1.4141256173E-01
$vibrational_frequencies
15
0 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 1385.802072
7 1385.806886
8 1385.817856
9 1557.267186
10 1557.277402
11 3090.006355
12 3103.916762
13 3103.934416
14 3103.958668
$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 -8.3181358177E-02 -9.5074019526E-02 -2.5444470412E-02 1.6567130640E-06
1 0.0000000000E+00 -1.7256958899E-02 4.6887889992E-02 -1.1878228728E-01 2.8246110495E-06
2 0.0000000000E+00 -9.6895234813E-02 7.3267199022E-02 4.2998233049E-02 8.1688781758E-06
3 0.0000000000E+00 -3.8700144631E-02 -4.4236797570E-02 -1.1839636695E-02 -7.1752024270E-07
4 0.0000000000E+00 8.1116152720E-02 -2.2041007470E-01 5.5839727262E-01 -1.7740428263E-01
5 0.0000000000E+00 4.5547184776E-01 -3.4440752205E-01 -2.0213534230E-01 -4.6751561769E-01
6 0.0000000000E+00 5.0279979243E-01 2.6514155717E-01 5.8898810534E-02 -4.5767945280E-01
7 0.0000000000E+00 4.3095222534E-02 -1.5857478520E-01 5.7905356024E-01 9.9538274603E-02
8 0.0000000000E+00 1.4156747987E-01 1.6612044617E-01 -3.1650240563E-02 -1.7504625425E-01
9 0.0000000000E+00 2.5583292796E-01 5.0903650716E-01 -4.5013984124E-02 3.2671292405E-01
10 0.0000000000E+00 -2.7071788440E-01 -5.8817293981E-02 1.3006525326E-01 -2.4760547280E-01
11 0.0000000000E+00 3.0552155499E-01 -2.7554011002E-01 -3.8476591359E-01 2.8623114672E-01
12 0.0000000000E+00 2.7122942133E-01 4.0292981312E-01 3.0114284016E-01 1.3094750542E-01
13 0.0000000000E+00 3.5213481603E-01 -1.2089868609E-01 1.4785499777E-01 3.2543782368E-01
14 0.0000000000E+00 2.5201120601E-01 -4.1920091674E-01 1.0619854293E-01 3.5623338751E-01
10 11 12 13 14
0 1.0014311110E-06 1.0290061187E-04 -1.0176487343E-02 1.2672520211E-02 8.5762969210E-02
1 -2.9203658457E-07 -2.6969005241E-05 7.7938004982E-02 3.9156529066E-02 3.4622386334E-03
2 3.8359155697E-07 5.8809942981E-05 -3.7969175584E-02 7.6978116084E-02 -1.5879895054E-02
3 1.1597211473E-08 4.9898051195E-01 1.0074002977E-01 -1.2531004362E-01 -8.4633174647E-01
4 4.6747654061E-01 -1.2809380563E-05 3.6043802392E-02 1.8108442747E-02 1.6010828377E-03
5 -1.7739199026E-01 2.6255546419E-05 -1.7560046302E-02 3.5600350344E-02 -7.3409102184E-03
6 -1.1302714223E-01 -1.6655344110E-01 -8.5045638859E-02 2.5466279270E-01 -1.0832525338E-01
7 -4.8669795438E-01 5.6662584925E-02 6.3375190611E-02 -6.6530273844E-02 5.1945122224E-02
8 1.8711023358E-02 4.6783776123E-01 2.0802888988E-01 -6.6302768601E-01 4.0820833562E-01
9 -3.3983245918E-01 -1.6673120206E-01 -1.7745758668E-01 -2.2338906827E-01 -4.8657481235E-02
10 -2.5386764497E-02 -4.3394122843E-01 -4.1341709300E-01 -5.7835529070E-01 -2.2819686209E-01
11 3.6588378054E-01 -1.8498522421E-01 -2.0919837005E-01 -2.1871053739E-01 -1.0532210206E-01
12 4.5284765708E-01 -1.6692199901E-01 2.8302290755E-01 -5.6965308051E-02 -1.8609153023E-02
13 4.4611658080E-02 3.7761280678E-01 -6.1468580659E-01 1.6020066286E-01 1.3339574807E-01
14 -2.0720738439E-01 -2.8357955271E-01 4.7115786768E-01 -7.1108309765E-02 -1.0632566115E-01
#
# The atoms: label mass x y z (in bohrs)
#
$atoms
5
C 12.01100 2.047839617847 -0.088420596684 0.053783088045
H 1.00800 4.092826018168 -0.088421149627 0.053778949384
H 1.00800 1.366187516126 0.143469429806 1.967823320864
H 1.00800 1.366172757256 -1.861969055963 -0.702407472861
H 1.00800 1.366171688335 1.453239943437 -1.104050959314
$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 -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 -0.0000000000E+00 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 0.00013958 0.70539308 0.001478 0.000000 -0.005408
1385.81 0.00019152 0.96784245 0.001690 0.000000 -0.006346
1385.82 0.00000740 0.03739717 0.000452 0.000000 0.001209
1557.27 0.00023456 1.18537657 0.000000 0.000000 0.006856
1557.28 0.00000268 0.01354396 -0.000000 0.000000 -0.000733
3090.01 0.00358146 18.09925570 -0.013874 0.000000 -0.013008
3103.92 0.00037757 1.90806915 -0.002685 0.000000 -0.005545
3103.93 0.00321780 16.26144196 0.003340 0.000000 0.017674
3103.96 0.00623980 31.53339117 0.022560 0.000000 -0.010881
$end