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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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CMMDE/cmmde_gui/test/metana3/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 5.1329012148E-01 -2.6663567559E-06 8.3835566296E-07 -2.9809731316E-01 -1.9784696379E-06
1 -2.6663567559E-06 5.1328712912E-01 -2.6497366205E-08 -1.9726025329E-06 -4.3442777277E-02
2 8.3835566296E-07 -2.6497366205E-08 5.1328935767E-01 -1.7634020912E-08 7.2276242091E-09
3 -2.9809731316E-01 -1.9726025329E-06 -1.7634020912E-08 3.4272680101E-01 2.0211245618E-06
4 -1.9784696379E-06 -4.3442777277E-02 7.2276242091E-09 2.0211245618E-06 4.6441179291E-02
5 -1.7116830436E-08 7.2320836845E-09 -4.3442884873E-02 1.0454268310E-07 1.5596984091E-08
6 -7.1733742694E-02 -4.6783019481E-02 6.4926425576E-02 -1.4874469674E-02 -1.9611323313E-02
7 -4.6782960343E-02 -1.2079849231E-01 1.0735996309E-01 -1.3733460307E-03 -6.2451045673E-04
8 6.4926271962E-02 1.0735982095E-01 -1.9243359408E-01 1.9056658411E-03 1.1233724602E-03
9 -7.1733749665E-02 -3.2835255893E-02 -7.2979874524E-02 -1.4874557137E-02 -1.3764589681E-02
10 -3.2835212863E-02 -8.1549006178E-02 -8.4698552890E-02 -9.6399521602E-04 -2.1374725375E-04
11 -7.2979703320E-02 -8.4698425775E-02 -2.3168748610E-01 -2.1420126424E-03 -8.8624128993E-04
12 -7.1735221884E-02 7.9622913833E-02 8.0526283576E-03 -1.4874988941E-02 3.3375870456E-02
13 7.9622824479E-02 -2.6750649802E-01 -2.2661386241E-02 2.3368513654E-03 -2.1595522467E-03
14 8.0526082358E-03 -2.2661370610E-02 -4.5734620980E-02 2.3640040325E-04 -2.3715469799E-04
5 6 7 8 9
0 -1.7116830436E-08 -7.1733742694E-02 -4.6782960343E-02 6.4926271962E-02 -7.1733749665E-02
1 7.2320836845E-09 -4.6783019481E-02 -1.2079849231E-01 1.0735982095E-01 -3.2835255893E-02
2 -4.3442884873E-02 6.4926425576E-02 1.0735996309E-01 -1.9243359408E-01 -7.2979874524E-02
3 1.0454268310E-07 -1.4874469674E-02 -1.3733460307E-03 1.9056658411E-03 -1.4874557137E-02
4 1.5596984091E-08 -1.9611323313E-02 -6.2451045673E-04 1.1233724602E-03 -1.3764589681E-02
5 4.6441174206E-02 2.7216470791E-02 1.1236342607E-03 -1.3739986007E-03 -3.0592163721E-02
6 2.7216470791E-02 7.9358012224E-02 5.4431671651E-02 -7.5541061727E-02 3.6257810679E-03
7 1.1236342607E-03 5.4431671651E-02 1.3644442522E-01 -1.2491155865E-01 3.9350425729E-03
8 -1.3739986007E-03 -7.5541061727E-02 -1.2491155865E-01 2.1979006093E-01 9.4495234104E-03
9 -3.0592163721E-02 3.6257810679E-03 3.9350425729E-03 9.4495234104E-03 7.9358100288E-02
10 -8.8657495192E-04 5.7474554883E-03 6.7159136625E-03 1.6203333770E-02 3.8203656742E-02
11 -1.7848534176E-03 -8.4702978109E-03 -9.2690123799E-03 -2.7214652258E-02 8.4911071790E-02
12 3.3756054802E-03 3.6258970273E-03 -1.0209047413E-02 -7.4228743024E-04 3.6259033802E-03
13 -2.3708276366E-04 6.2163065628E-03 -2.1734810904E-02 2.2247745899E-04 4.4619543959E-03
14 1.6113030257E-04 -8.1328347074E-03 2.5694815653E-02 1.2359268027E-03 9.2128031272E-03
10 11 12 13 14
0 -3.2835212863E-02 -7.2979703320E-02 -7.1735221884E-02 7.9622824479E-02 8.0526082358E-03
1 -8.1549006178E-02 -8.4698425775E-02 7.9622913833E-02 -2.6750649802E-01 -2.2661370610E-02
2 -8.4698552890E-02 -2.3168748610E-01 8.0526283576E-03 -2.2661386241E-02 -4.5734620980E-02
3 -9.6399521602E-04 -2.1420126424E-03 -1.4874988941E-02 2.3368513654E-03 2.3640040325E-04
4 -2.1374725375E-04 -8.8624128993E-04 3.3375870456E-02 -2.1595522467E-03 -2.3715469799E-04
5 -8.8657495192E-04 -1.7848534176E-03 3.3756054802E-03 -2.3708276366E-04 1.6113030257E-04
6 5.7474554883E-03 -8.4702978109E-03 3.6258970273E-03 6.2163065628E-03 -8.1328347074E-03
7 6.7159136625E-03 -9.2690123799E-03 -1.0209047413E-02 -2.1734810904E-02 2.5694815653E-02
8 1.6203333770E-02 -2.7214652258E-02 -7.4228743024E-04 2.2247745899E-04 1.2359268027E-03
9 3.8203656742E-02 8.4911071790E-02 3.6259033802E-03 4.4619543959E-03 9.2128031272E-03
10 9.0777856163E-02 9.8545399446E-02 -1.0150949331E-02 -1.5729415534E-02 -2.9162035420E-02
11 9.8545399446E-02 2.6546069193E-01 -1.3169360375E-03 -3.6895800365E-03 -4.7694116180E-03
12 -1.0150949331E-02 -1.3169360375E-03 7.9359888349E-02 -9.2640251677E-02 -9.3692112021E-03
13 -1.5729415534E-02 -3.6895800365E-03 -9.2640251677E-02 3.0713520326E-01 2.6366155060E-02
14 -2.9162035420E-02 -4.7694116180E-03 -9.3692112021E-03 2.6366155060E-02 4.9107604906E-02
$vibrational_frequencies
15
0 0.000000
1 0.000000
2 0.000000
3 0.000000
4 0.000000
5 0.000000
6 1385.801243
7 1385.807833
8 1385.817738
9 1557.267071
10 1557.277517
11 3090.006354
12 3103.916950
13 3103.935349
14 3103.957551
$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 9.6797657942E-02 8.2365346046E-02 -2.1255744557E-02 1.3565503999E-06
1 0.0000000000E+00 8.4411040010E-02 -8.9025947952E-02 3.9430470446E-02 8.4463207128E-06
2 0.0000000000E+00 1.0518163403E-02 -4.3542418206E-02 -1.2082603904E-01 2.5431002121E-06
3 0.0000000000E+00 4.5039867057E-02 3.8319275010E-02 -9.8888064412E-03 4.0940917893E-06
4 0.0000000000E+00 -3.9678163781E-01 4.1848772921E-01 -1.8536275006E-01 -4.7936966115E-01
5 0.0000000000E+00 -4.9439500527E-02 2.0468256538E-01 5.6800147233E-01 -1.4229946023E-01
6 0.0000000000E+00 -3.3323101216E-01 -3.6705927428E-01 2.8430357692E-01 1.5535215297E-01
7 0.0000000000E+00 -1.9539178912E-01 4.5182775143E-01 1.1952435584E-01 3.5085591294E-01
8 0.0000000000E+00 -3.2903426800E-01 1.5850581178E-01 1.4488860669E-01 3.2050854553E-01
9 0.0000000000E+00 -3.2769383579E-01 -4.6367987556E-01 -6.4905337996E-02 3.0776788299E-01
10 0.0000000000E+00 -2.4901821935E-01 3.2974389776E-01 -3.7666601478E-01 3.0071279184E-01
11 0.0000000000E+00 2.7910711546E-01 7.3591678003E-03 1.4284036761E-01 -2.5461243337E-01
12 0.0000000000E+00 -5.3752441350E-01 -1.8901878724E-01 4.3767103099E-02 -4.6314029427E-01
13 0.0000000000E+00 -1.6462283940E-01 -1.3925515138E-01 -2.7336246289E-02 -1.7229968725E-01
14 0.0000000000E+00 -2.5964359463E-02 1.4828974182E-01 5.8399331822E-01 7.6373045314E-02
10 11 12 13 14
0 -7.9127379703E-07 9.7553325878E-05 -9.3441729587E-03 2.0992456319E-02 -8.4210637714E-02
1 -2.6770649591E-07 6.5147540638E-05 -3.0512090500E-02 7.8495911765E-02 2.2953731977E-02
2 1.0298204828E-06 -2.1731165731E-05 8.1248104559E-02 3.1893066657E-02 -1.0650293390E-03
3 -1.2447062918E-06 4.9903254676E-01 9.2484178440E-02 -2.0748948882E-01 8.3094350740E-01
4 1.4228805621E-01 3.4317001329E-05 -1.4110337985E-02 3.6300337934E-02 1.0620974834E-02
5 -4.7933265552E-01 -1.0101399734E-05 3.7574805097E-02 1.4749333888E-02 -4.9217932073E-04
6 -4.4506967419E-01 -1.6691136091E-01 2.7803414614E-01 -7.9154449480E-02 1.1150877196E-02
7 2.2567287332E-01 -2.7604255955E-01 4.5277635485E-01 -1.1063369599E-01 9.3455982976E-02
8 -3.1334047752E-02 3.8312432019E-01 -6.1036905838E-01 2.1867547957E-01 -1.1545783368E-01
9 3.5708300928E-01 -1.6675280959E-01 -1.9349240750E-01 -2.1308515106E-01 3.0085401986E-02
10 -3.4948440847E-01 -1.9355090358E-01 -2.3365818721E-01 -2.2226371481E-01 9.0732549420E-02
11 1.8809950526E-02 -4.3025387674E-01 -4.5037152473E-01 -5.5992947067E-01 1.7757149370E-01
12 8.7997338176E-02 -1.6653078994E-01 -6.5683792677E-02 2.4958981073E-01 1.3124677054E-01
13 -1.8473331162E-02 4.6878286924E-01 1.5856431221E-01 -6.3873466941E-01 -4.6831870839E-01
14 4.9184448174E-01 4.7398599447E-02 5.5039801961E-02 -5.3522747167E-02 -4.8930937645E-02
#
# The atoms: label mass x y z (in bohrs)
#
$atoms
5
C 12.01100 1.973519147593 0.155168174767 0.067897849931
H 1.00800 4.018506001741 0.155183961786 0.067897981884
H 1.00800 1.291864972606 -0.971976276432 1.632142434168
H 1.00800 1.291864856257 -0.635940211091 -1.690357908924
H 1.00800 1.291846872562 2.073410312513 0.261908942900
$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 -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
#
# 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 0.00018877 0.95396870 -0.001721 0.006289 0.000000
1385.81 0.00013518 0.68316648 -0.001464 0.005320 0.000000
1385.82 0.00000548 0.02767528 0.000378 0.001044 0.000000
1557.27 0.00022726 1.14847005 -0.000000 0.006748 0.000000
1557.28 0.00000261 0.01320204 0.000000 0.000724 0.000000
3090.01 0.00358864 18.13550971 -0.013875 -0.013034 0.000000
3103.92 0.00023814 1.20345796 -0.002465 -0.004227 0.000000
3103.94 0.00318759 16.10877850 0.005531 0.017026 0.000000
3103.96 0.00642976 32.49334901 -0.022149 0.012483 0.000000
$end