Dynamical matrix file 1 6 4 7.9814454 0.0000000 6.9282032 0.0000000 0.0000000 0.0000000 1 'C ' 10947.0833589781 1 1 0.3333333 0.0000000 0.0000000 2 1 -0.3333333 0.0000000 0.0000000 3 1 -0.1666667 0.2886751 0.0000000 4 1 -0.1666667 -0.2886751 0.0000000 5 1 0.1666667 0.2886751 0.0000000 6 1 0.1666667 -0.2886751 0.0000000 Dynamical Matrix in cartesian axes q = ( 0.333333330 0.577350260 0.000000000 ) 1 1 1.36985303 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.39602658 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.31496717 0.00000000 1 2 0.29659676 -0.48926907 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04663753 -0.19723768 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05033194 -0.13473494 1 3 -0.05342560 -0.11275101 0.10177472 -0.06509683 0.00000000 0.00000000 0.11142989 -0.06509683 0.06966814 0.11275101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 -0.00001708 0.00000000 6 3 0.10912734 0.27024553 -0.10823552 -0.12645330 0.00000000 0.00000000 -0.10823552 -0.12645330 0.23410695 0.41626123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05033194 0.13473494 6 4 -0.58626573 0.00763441 0.00455326 -0.00037162 0.00000000 0.00000000 -0.00455326 0.00037162 -0.20544634 -0.04946067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14186949 -0.02376232 6 5 0.13121501 0.00000000 -0.00482758 -0.13019365 0.00000000 0.00000000 0.00482758 -0.13019365 -0.11497247 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 6 6 1.38948319 0.00000000 0.01133348 0.00000000 0.00000000 0.00000000 0.01133348 0.00000000 1.37639642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.31496717 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.333333330 -0.577350260 0.000000000 ) 1 1 1.36985303 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.39602658 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.31496717 0.00000000 1 2 0.29659676 0.48926907 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04663753 0.19723768 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05033194 0.13473494 1 3 -0.05342560 0.11275101 0.10177472 0.06509683 0.00000000 0.00000000 0.11142989 0.06509683 0.06966814 -0.11275101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 1 4 -0.05342560 0.11275101 -0.10177472 -0.06509683 0.00000000 0.00000000 -0.11142989 -0.06509683 0.06966814 -0.11275101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 1 5 -0.30065118 -0.03518690 0.16034637 -0.02435128 0.00000000 0.00000000 0.16945289 -0.02509452 -0.49106088 -0.00663936 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14186949 -0.02376232 1 6 -0.30065118 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-0.14186949 0.02376232 2 5 -0.05342560 -0.11275101 -0.10177472 0.06509683 0.00000000 0.00000000 -0.11142989 0.06509683 0.06966814 0.11275101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 2 6 -0.05342560 -0.11275101 0.10177472 -0.06509683 0.00000000 0.00000000 0.11142989 -0.06509683 0.06966814 0.11275101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 3 1 -0.05342560 -0.11275101 0.11142989 -0.06509683 0.00000000 0.00000000 0.10177472 -0.06509683 0.06966814 0.11275101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 3 2 -0.30065118 -0.03518690 -0.16945289 0.02509452 0.00000000 0.00000000 -0.16034637 0.02435128 -0.49106088 -0.00663936 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14186949 -0.02376232 3 3 1.38948319 0.00000000 0.01133348 0.00000000 0.00000000 0.00000000 0.01133348 0.00000000 1.37639642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.31496717 0.00000000 3 4 0.13121501 0.00000000 -0.00482758 -0.13019365 0.00000000 0.00000000 0.00482758 -0.13019365 -0.11497247 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 3 5 -0.58626573 0.00763441 0.00455326 -0.00037162 0.00000000 0.00000000 -0.00455326 0.00037162 -0.20544634 -0.04946067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14186949 -0.02376232 3 6 0.10912734 0.27024553 -0.10823552 -0.12645330 0.00000000 0.00000000 -0.10823552 -0.12645330 0.23410695 0.41626123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05033194 0.13473494 4 1 -0.05342560 -0.11275101 -0.11142989 0.06509683 0.00000000 0.00000000 -0.10177472 0.06509683 0.06966814 0.11275101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 4 2 -0.30065118 -0.03518690 0.16945289 -0.02509452 0.00000000 0.00000000 0.16034637 -0.02435128 -0.49106088 -0.00663936 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14186949 -0.02376232 4 3 0.13121501 0.00000000 0.00482758 0.13019365 0.00000000 0.00000000 -0.00482758 0.13019365 -0.11497247 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 4 4 1.38948319 0.00000000 -0.01133348 0.00000000 0.00000000 0.00000000 -0.01133348 0.00000000 1.37639642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.31496717 0.00000000 4 5 0.10912734 0.27024553 0.10823552 0.12645330 0.00000000 0.00000000 0.10823552 0.12645330 0.23410695 0.41626123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05033194 0.13473494 4 6 -0.58626573 0.00763441 -0.00455326 0.00037162 0.00000000 0.00000000 0.00455326 -0.00037162 -0.20544634 -0.04946067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14186949 -0.02376232 5 1 -0.30065118 0.03518690 0.16945289 0.02509452 0.00000000 0.00000000 0.16034637 0.02435128 -0.49106088 0.00663936 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14186949 0.02376232 5 2 -0.05342560 0.11275101 -0.11142989 -0.06509683 0.00000000 0.00000000 -0.10177472 -0.06509683 0.06966814 -0.11275101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 5 3 -0.58626573 -0.00763441 -0.00455326 -0.00037162 0.00000000 0.00000000 0.00455326 0.00037162 -0.20544634 0.04946067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14186949 0.02376232 5 4 0.10912734 -0.27024553 0.10823552 -0.12645330 0.00000000 0.00000000 0.10823552 -0.12645330 0.23410695 -0.41626123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05033194 -0.13473494 5 5 1.38948319 0.00000000 -0.01133348 0.00000000 0.00000000 0.00000000 -0.01133348 0.00000000 1.37639642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.31496717 0.00000000 5 6 0.13121501 0.00000000 0.00482758 -0.13019365 0.00000000 0.00000000 -0.00482758 -0.13019365 -0.11497247 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 6 1 -0.30065118 0.03518690 -0.16945289 -0.02509452 0.00000000 0.00000000 -0.16034637 -0.02435128 -0.49106088 0.00663936 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14186949 0.02376232 6 2 -0.05342560 0.11275101 0.11142989 0.06509683 0.00000000 0.00000000 0.10177472 0.06509683 0.06966814 -0.11275101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 6 3 0.10912734 -0.27024553 -0.10823552 0.12645330 0.00000000 0.00000000 -0.10823552 0.12645330 0.23410695 -0.41626123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05033194 -0.13473494 6 4 -0.58626573 -0.00763441 0.00455326 0.00037162 0.00000000 0.00000000 -0.00455326 -0.00037162 -0.20544634 0.04946067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14186949 0.02376232 6 5 0.13121501 0.00000000 -0.00482758 0.13019365 0.00000000 0.00000000 0.00482758 0.13019365 -0.11497247 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001708 0.00000000 6 6 1.38948319 0.00000000 0.01133348 0.00000000 0.00000000 0.00000000 0.01133348 0.00000000 1.37639642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.31496717 0.00000000 Diagonalizing the dynamical matrix q = ( 0.333333330 0.577350260 0.000000000 ) ************************************************************************** omega( 1) = 8.063485 [THz] = 268.970681 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 -0.382425 -0.142890 ) ( 0.000000 0.000000 0.000000 0.000000 -0.408248 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.382425 -0.142890 ) ( 0.000000 0.000000 0.000000 0.000000 -0.382425 -0.142890 ) ( 0.000000 0.000000 0.000000 0.000000 -0.408248 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.408248 0.000000 ) omega( 2) = 8.069296 [THz] = 269.164537 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 -0.231575 0.189322 ) ( 0.000000 0.000000 0.000000 0.000000 0.299112 0.001268 ) ( 0.000000 0.000000 0.000000 0.000000 -0.214563 0.176938 ) ( 0.000000 0.000000 0.000000 0.000000 0.446138 -0.366260 ) ( 0.000000 0.000000 0.000000 0.000000 -0.577221 -0.001268 ) ( 0.000000 0.000000 0.000000 0.000000 0.278109 0.000000 ) omega( 3) = 8.069296 [THz] = 269.164537 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 -0.381434 0.313643 ) ( 0.000000 0.000000 0.000000 0.000000 0.493825 0.000697 ) ( 0.000000 0.000000 0.000000 0.000000 0.390348 -0.321897 ) ( 0.000000 0.000000 0.000000 0.000000 -0.008914 0.008254 ) ( 0.000000 0.000000 0.000000 0.000000 0.012129 -0.000697 ) ( 0.000000 0.000000 0.000000 0.000000 -0.505953 0.000000 ) omega( 4) = 16.839464 [THz] = 561.707793 [cm-1] ( 0.000000 0.000000 -0.387813 0.127545 0.000000 0.000000 ) ( 0.000000 0.000000 0.404956 -0.051746 0.000000 0.000000 ) ( 0.335856 -0.110457 0.193907 -0.063772 0.000000 0.000000 ) ( -0.335856 0.110457 0.193907 -0.063772 0.000000 0.000000 ) ( 0.350702 -0.044814 -0.202478 0.025873 0.000000 0.000000 ) ( -0.350702 0.044814 -0.202478 0.025873 0.000000 0.000000 ) omega( 5) = 16.857321 [THz] = 562.303455 [cm-1] ( -0.028652 0.182091 -0.266531 -0.040211 0.000000 0.000000 ) ( 0.181573 -0.031771 -0.049585 -0.264947 0.000000 0.000000 ) ( -0.072688 0.239533 0.042534 -0.425760 0.000000 0.000000 ) ( 0.216987 -0.123084 -0.073863 -0.282732 0.000000 0.000000 ) ( -0.116635 0.222282 -0.284072 -0.062579 0.000000 0.000000 ) ( 0.235541 -0.080000 -0.425084 0.056253 0.000000 0.000000 ) omega( 6) = 16.857321 [THz] = 562.303455 [cm-1] ( -0.453479 0.097912 0.023265 0.104541 0.000000 0.000000 ) ( 0.239294 0.397452 -0.091094 0.056319 0.000000 0.000000 ) ( 0.016695 0.249916 0.091636 0.128294 0.000000 0.000000 ) ( -0.159182 0.194484 -0.349732 -0.015222 0.000000 0.000000 ) ( -0.031851 0.247727 0.253051 0.243494 0.000000 0.000000 ) ( -0.194317 0.160491 -0.153840 0.020241 0.000000 0.000000 ) omega( 7) = 23.615778 [THz] = 787.742809 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.382425 0.142890 ) ( 0.000000 0.000000 0.000000 0.000000 -0.408248 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.382425 0.142890 ) ( 0.000000 0.000000 0.000000 0.000000 0.382425 0.142890 ) ( 0.000000 0.000000 0.000000 0.000000 -0.408248 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.408248 0.000000 ) omega( 8) = 23.615939 [THz] = 787.748158 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.389567 -0.321990 ) ( 0.000000 0.000000 0.000000 0.000000 0.505410 -0.000568 ) ( 0.000000 0.000000 0.000000 0.000000 -0.381440 0.314551 ) ( 0.000000 0.000000 0.000000 0.000000 -0.008127 0.007438 ) ( 0.000000 0.000000 0.000000 0.000000 -0.011002 0.000568 ) ( 0.000000 0.000000 0.000000 0.000000 -0.494408 0.000000 ) omega( 9) = 23.615939 [THz] = 787.748158 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.214723 -0.178291 ) ( 0.000000 0.000000 0.000000 0.000000 0.279093 -0.000942 ) ( 0.000000 0.000000 0.000000 0.000000 0.230026 -0.189689 ) ( 0.000000 0.000000 0.000000 0.000000 -0.444750 0.367981 ) ( 0.000000 0.000000 0.000000 0.000000 -0.577244 0.000942 ) ( 0.000000 0.000000 0.000000 0.000000 0.298151 0.000000 ) omega(10) = 30.631439 [THz] = 1021.761602 [cm-1] ( -0.151464 0.379111 0.000000 0.000000 0.000000 0.000000 ) ( 0.404624 -0.054278 0.000000 0.000000 0.000000 0.000000 ) ( 0.075732 -0.189556 -0.131172 0.328320 0.000000 0.000000 ) ( 0.075732 -0.189556 0.131172 -0.328320 0.000000 0.000000 ) ( -0.202312 0.027139 -0.350415 0.047006 0.000000 0.000000 ) ( -0.202312 0.027139 0.350415 -0.047006 0.000000 0.000000 ) omega(11) = 31.284898 [THz] = 1043.558792 [cm-1] ( 0.001322 0.049432 -0.490803 0.005034 0.000000 0.000000 ) ( -0.042434 -0.025389 -0.260420 0.416046 0.000000 0.000000 ) ( -0.276457 -0.108302 -0.157943 0.196787 0.000000 0.000000 ) ( 0.150697 0.136628 -0.083809 0.237512 0.000000 0.000000 ) ( -0.036186 -0.198239 -0.247889 -0.052498 0.000000 0.000000 ) ( -0.050162 0.293957 -0.248743 0.032082 0.000000 0.000000 ) omega(12) = 31.284898 [THz] = 1043.558792 [cm-1] ( 0.287864 0.000636 0.001576 -0.084300 0.000000 0.000000 ) ( -0.154888 0.242644 -0.070144 -0.046785 0.000000 0.000000 ) ( 0.093908 0.332216 -0.161421 0.190424 0.000000 0.000000 ) ( 0.049727 0.404345 0.088049 -0.234095 0.000000 0.000000 ) ( 0.313435 0.261715 -0.243022 -0.052199 0.000000 0.000000 ) ( 0.228990 0.256868 0.248997 -0.032976 0.000000 0.000000 ) omega(13) = 44.098836 [THz] = 1470.988623 [cm-1] ( -0.002979 0.021806 0.278896 -0.019219 0.000000 0.000000 ) ( -0.021279 0.005621 -0.056154 -0.273860 0.000000 0.000000 ) ( 0.142590 -0.220875 0.053045 0.363462 0.000000 0.000000 ) ( -0.125787 0.231878 0.039905 0.382289 0.000000 0.000000 ) ( -0.188671 0.182233 -0.380246 0.062726 0.000000 0.000000 ) ( 0.175697 -0.197565 -0.363166 0.047384 0.000000 0.000000 ) omega(14) = 44.098836 [THz] = 1470.988623 [cm-1] ( 0.326205 -0.384887 0.010711 0.005830 0.000000 0.000000 ) ( 0.480623 0.153458 0.004354 -0.011391 0.000000 0.000000 ) ( -0.084410 -0.215038 -0.250014 0.115861 0.000000 0.000000 ) ( -0.104896 -0.204673 0.235952 -0.086247 0.000000 0.000000 ) ( 0.019821 0.230837 0.244639 -0.049795 0.000000 0.000000 ) ( 0.042129 0.225405 -0.274569 0.036419 0.000000 0.000000 ) omega(15) = 44.243028 [THz] = 1475.798364 [cm-1] ( 0.000000 0.000000 -0.387801 0.127581 0.000000 0.000000 ) ( 0.000000 0.000000 -0.404951 0.051784 0.000000 0.000000 ) ( 0.335846 -0.110488 0.193901 -0.063791 0.000000 0.000000 ) ( -0.335846 0.110488 0.193901 -0.063791 0.000000 0.000000 ) ( -0.350698 0.044847 0.202475 -0.025892 0.000000 0.000000 ) ( 0.350698 -0.044847 0.202475 -0.025892 0.000000 0.000000 ) omega(16) = 47.165236 [THz] = 1573.273397 [cm-1] ( 0.151765 -0.378991 0.000000 0.000000 0.000000 0.000000 ) ( 0.404667 -0.053958 0.000000 0.000000 0.000000 0.000000 ) ( -0.075882 0.189495 0.131432 -0.328216 0.000000 0.000000 ) ( -0.075882 0.189495 -0.131432 0.328216 0.000000 0.000000 ) ( -0.202333 0.026979 -0.350452 0.046729 0.000000 0.000000 ) ( -0.202333 0.026979 0.350452 -0.046729 0.000000 0.000000 ) omega(17) = 47.895848 [THz] = 1597.644129 [cm-1] ( -0.000967 -0.025529 -0.493243 0.103737 0.000000 0.000000 ) ( -0.024087 -0.008512 0.206799 -0.459657 0.000000 0.000000 ) ( -0.189058 -0.086512 -0.086212 0.240402 0.000000 0.000000 ) ( 0.257486 0.062335 -0.126836 0.224883 0.000000 0.000000 ) ( 0.003252 0.263096 0.248668 -0.076020 0.000000 0.000000 ) ( -0.046677 -0.204947 0.251410 -0.032619 0.000000 0.000000 ) omega(18) = 47.895848 [THz] = 1597.644129 [cm-1] ( 0.270857 -0.055669 0.016932 0.043379 0.000000 0.000000 ) ( 0.048098 -0.272303 -0.045027 -0.011878 0.000000 0.000000 ) ( 0.186445 0.365313 -0.023956 0.236836 0.000000 0.000000 ) ( 0.193240 0.322360 0.069591 -0.224474 0.000000 0.000000 ) ( -0.328045 -0.186008 0.220520 -0.075149 0.000000 0.000000 ) ( -0.369944 -0.174362 -0.238003 0.031221 0.000000 0.000000 ) **************************************************************************