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-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