date Tue Mar 16 08:18:13 CET 2010 hostname despina system Linux despina 2.6.30.10 #3 SMP PREEMPT Mon Dec 21 08:24:00 CET 2009 x86_64 Intel(R) Core(TM)2 Extreme CPU Q6850 @ 3.00GHz GenuineIntel GNU/Linux user dtoebbens executable in /home/dtoebbens/CRYSTAL/bin/Linux-ifort_mpich_1.2.7.fedora5_2.6/v1_0_2 temporary directory /home/dtoebbens/scr/tmp2639 output in /home/dtoebbens/CRYSTAL/test_cases/Cordierite-B3LYP-FREQ.out input data /home/dtoebbens/CRYSTAL/test_cases/Cordierite-B3LYP-FREQ.d12 Cordierite, B3LYP optimized Fractional coordinates for jmoledit -0.50>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 9.89640 9.89640 9.41154 90.00000 90.00000 120.64244 793.045363 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONARY UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 12 MG 3.37155930612E-01 -3.37155930612E-01 2.50000000000E-01 2 1 2 12 MG -3.37155930612E-01 3.37155930612E-01 2.50000000000E-01 3 1 3 12 MG -3.37155930612E-01 3.37155930612E-01 -2.50000000000E-01 4 1 4 12 MG 3.37155930612E-01 -3.37155930612E-01 -2.50000000000E-01 5 2 1 13 AL -5.00000000000E-01 0.00000000000E+00 2.50209023032E-01 6 2 2 13 AL 0.00000000000E+00 5.00000000000E-01 2.49790976968E-01 7 2 3 13 AL 5.00000000000E-01 0.00000000000E+00 -2.50209023032E-01 8 2 4 13 AL 0.00000000000E+00 -5.00000000000E-01 -2.49790976968E-01 9 3 1 13 AL 3.59214533276E-01 2.57991212264E-01 0.00000000000E+00 10 3 2 13 AL -3.59214533276E-01 -2.57991212264E-01 0.00000000000E+00 11 3 3 13 AL -2.57991212264E-01 -3.59214533276E-01 -5.00000000000E-01 12 3 4 13 AL 2.57991212264E-01 3.59214533276E-01 -5.00000000000E-01 13 4 1 14 SI 5.00000000000E-01 5.00000000000E-01 2.50000000000E-01 14 4 2 14 SI -5.00000000000E-01 -5.00000000000E-01 -2.50000000000E-01 15 5 1 14 SI 2.70533990965E-01 -1.13620827656E-01 0.00000000000E+00 16 5 2 14 SI -2.70533990965E-01 1.13620827656E-01 0.00000000000E+00 17 5 3 14 SI 1.13620827656E-01 -2.70533990965E-01 -5.00000000000E-01 18 5 4 14 SI -1.13620827656E-01 2.70533990965E-01 -5.00000000000E-01 19 6 1 14 SI -1.02248220964E-01 -3.72281171136E-01 0.00000000000E+00 20 6 2 14 SI 1.02248220964E-01 3.72281171136E-01 0.00000000000E+00 21 6 3 14 SI 3.72281171136E-01 1.02248220964E-01 -5.00000000000E-01 22 6 4 14 SI -3.72281171136E-01 -1.02248220964E-01 -5.00000000000E-01 23 7 1 8 O 1.43673154794E-01 -3.50405606186E-01 3.58494439635E-01 24 7 2 8 O -1.43673154794E-01 3.50405606186E-01 3.58494439635E-01 25 7 3 8 O 3.50405606186E-01 -1.43673154794E-01 1.41505560365E-01 26 7 4 8 O -3.50405606186E-01 1.43673154794E-01 1.41505560365E-01 27 7 5 8 O -1.43673154794E-01 3.50405606186E-01 -3.58494439635E-01 28 7 6 8 O 1.43673154794E-01 -3.50405606186E-01 -3.58494439635E-01 29 7 7 8 O -3.50405606186E-01 1.43673154794E-01 -1.41505560365E-01 30 7 8 8 O 3.50405606186E-01 -1.43673154794E-01 -1.41505560365E-01 31 8 1 8 O -3.54398030475E-01 -4.79672136776E-01 3.49206312632E-01 32 8 2 8 O 3.54398030475E-01 4.79672136776E-01 3.49206312632E-01 33 8 3 8 O 4.79672136776E-01 3.54398030475E-01 1.50793687368E-01 34 8 4 8 O -4.79672136776E-01 -3.54398030475E-01 1.50793687368E-01 35 8 5 8 O 3.54398030475E-01 4.79672136776E-01 -3.49206312632E-01 36 8 6 8 O -3.54398030475E-01 -4.79672136776E-01 -3.49206312632E-01 37 8 7 8 O -4.79672136776E-01 -3.54398030475E-01 -1.50793687368E-01 38 8 8 8 O 4.79672136776E-01 3.54398030475E-01 -1.50793687368E-01 39 9 1 8 O -4.83437359554E-01 -1.36500268502E-01 3.58159986404E-01 40 9 2 8 O 4.83437359554E-01 1.36500268502E-01 3.58159986404E-01 41 9 3 8 O 1.36500268502E-01 4.83437359554E-01 1.41840013596E-01 42 9 4 8 O -1.36500268502E-01 -4.83437359554E-01 1.41840013596E-01 43 9 5 8 O 4.83437359554E-01 1.36500268502E-01 -3.58159986404E-01 44 9 6 8 O -4.83437359554E-01 -1.36500268502E-01 -3.58159986404E-01 45 9 7 8 O -1.36500268502E-01 -4.83437359554E-01 -1.41840013596E-01 46 9 8 8 O 1.36500268502E-01 4.83437359554E-01 -1.41840013596E-01 47 10 1 8 O -2.05139644274E-01 -2.91383730538E-01 0.00000000000E+00 48 10 2 8 O 2.05139644274E-01 2.91383730538E-01 0.00000000000E+00 49 10 3 8 O 2.91383730538E-01 2.05139644274E-01 -5.00000000000E-01 50 10 4 8 O -2.91383730538E-01 -2.05139644274E-01 -5.00000000000E-01 51 11 1 8 O 3.06893614509E-01 6.31607477492E-02 0.00000000000E+00 52 11 2 8 O -3.06893614509E-01 -6.31607477492E-02 0.00000000000E+00 53 11 3 8 O -6.31607477492E-02 -3.06893614509E-01 -5.00000000000E-01 54 11 4 8 O 6.31607477492E-02 3.06893614509E-01 -5.00000000000E-01 55 12 1 8 O 8.51467138700E-02 -2.43742844850E-01 0.00000000000E+00 56 12 2 8 O -8.51467138700E-02 2.43742844850E-01 0.00000000000E+00 57 12 3 8 O 2.43742844850E-01 -8.51467138700E-02 -5.00000000000E-01 58 12 4 8 O -2.43742844850E-01 8.51467138700E-02 -5.00000000000E-01 NUMBER OF SYMMETRY OPERATORS : 8 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ FREQUENCY CALCULATION INFORMATION **** INPFREQ **** ANALYSIS OF THE VIBRATIONAL MODES GCALCO - MAX INDICES DIRECT LATTICE VECTOR 15 15 14 NO.OF VECTORS CREATED 6999 STARS 1020 RMAX 207.45093 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 4/0 VOLUME= 793.045363 - DENSITY 2.444 g/cm^3 A B C ALPHA BETA GAMMA 9.89640144 9.89640144 9.41154272 90.000000 90.000000 120.642439 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 12 - ATOMS IN THE UNIT CELL: 58 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 12 MG 3.371559306118E-01 -3.371559306118E-01 2.500000000000E-01 2 F 12 MG -3.371559306118E-01 3.371559306118E-01 2.500000000000E-01 3 F 12 MG -3.371559306118E-01 3.371559306118E-01 -2.500000000000E-01 4 F 12 MG 3.371559306118E-01 -3.371559306118E-01 -2.500000000000E-01 5 T 13 AL -5.000000000000E-01 8.326672684689E-17 2.502090230322E-01 6 F 13 AL 0.000000000000E+00 -5.000000000000E-01 2.497909769678E-01 7 F 13 AL -5.000000000000E-01 8.326672684689E-17 -2.502090230322E-01 8 F 13 AL 0.000000000000E+00 -5.000000000000E-01 -2.497909769678E-01 9 T 13 AL 3.592145332758E-01 2.579912122642E-01 0.000000000000E+00 10 F 13 AL -3.592145332758E-01 -2.579912122642E-01 0.000000000000E+00 11 F 13 AL -2.579912122642E-01 -3.592145332758E-01 -5.000000000000E-01 12 F 13 AL 2.579912122642E-01 3.592145332758E-01 -5.000000000000E-01 13 T 14 SI -5.000000000000E-01 -5.000000000000E-01 2.500000000000E-01 14 F 14 SI -5.000000000000E-01 -5.000000000000E-01 -2.500000000000E-01 15 T 14 SI 2.705339909652E-01 -1.136208276562E-01 0.000000000000E+00 16 F 14 SI -2.705339909652E-01 1.136208276562E-01 0.000000000000E+00 17 F 14 SI 1.136208276562E-01 -2.705339909652E-01 -5.000000000000E-01 18 F 14 SI -1.136208276562E-01 2.705339909652E-01 -5.000000000000E-01 19 T 14 SI -1.022482209644E-01 -3.722811711358E-01 0.000000000000E+00 20 F 14 SI 1.022482209644E-01 3.722811711358E-01 0.000000000000E+00 21 F 14 SI 3.722811711358E-01 1.022482209644E-01 -5.000000000000E-01 22 F 14 SI -3.722811711358E-01 -1.022482209644E-01 -5.000000000000E-01 23 T 8 O 1.436731547936E-01 -3.504056061862E-01 3.584944396351E-01 24 F 8 O -1.436731547936E-01 3.504056061862E-01 3.584944396351E-01 25 F 8 O 3.504056061862E-01 -1.436731547936E-01 1.415055603649E-01 26 F 8 O -3.504056061862E-01 1.436731547936E-01 1.415055603649E-01 27 F 8 O -1.436731547936E-01 3.504056061862E-01 -3.584944396351E-01 28 F 8 O 1.436731547936E-01 -3.504056061862E-01 -3.584944396351E-01 29 F 8 O -3.504056061862E-01 1.436731547936E-01 -1.415055603649E-01 30 F 8 O 3.504056061862E-01 -1.436731547936E-01 -1.415055603649E-01 31 T 8 O -3.543980304747E-01 -4.796721367759E-01 3.492063126317E-01 32 F 8 O 3.543980304747E-01 4.796721367759E-01 3.492063126317E-01 33 F 8 O 4.796721367759E-01 3.543980304747E-01 1.507936873683E-01 34 F 8 O -4.796721367759E-01 -3.543980304747E-01 1.507936873683E-01 35 F 8 O 3.543980304747E-01 4.796721367759E-01 -3.492063126317E-01 36 F 8 O -3.543980304747E-01 -4.796721367759E-01 -3.492063126317E-01 37 F 8 O -4.796721367759E-01 -3.543980304747E-01 -1.507936873683E-01 38 F 8 O 4.796721367759E-01 3.543980304747E-01 -1.507936873683E-01 39 T 8 O -4.834373595541E-01 -1.365002685019E-01 3.581599864041E-01 40 F 8 O 4.834373595541E-01 1.365002685019E-01 3.581599864041E-01 41 F 8 O 1.365002685019E-01 4.834373595541E-01 1.418400135959E-01 42 F 8 O -1.365002685019E-01 -4.834373595541E-01 1.418400135959E-01 43 F 8 O 4.834373595541E-01 1.365002685019E-01 -3.581599864041E-01 44 F 8 O -4.834373595541E-01 -1.365002685019E-01 -3.581599864041E-01 45 F 8 O -1.365002685019E-01 -4.834373595541E-01 -1.418400135959E-01 46 F 8 O 1.365002685019E-01 4.834373595541E-01 -1.418400135959E-01 47 T 8 O -2.051396442739E-01 -2.913837305383E-01 0.000000000000E+00 48 F 8 O 2.051396442739E-01 2.913837305383E-01 0.000000000000E+00 49 F 8 O 2.913837305383E-01 2.051396442739E-01 -5.000000000000E-01 50 F 8 O -2.913837305383E-01 -2.051396442739E-01 -5.000000000000E-01 51 T 8 O 3.068936145090E-01 6.316074774920E-02 0.000000000000E+00 52 F 8 O -3.068936145090E-01 -6.316074774920E-02 0.000000000000E+00 53 F 8 O -6.316074774920E-02 -3.068936145090E-01 -5.000000000000E-01 54 F 8 O 6.316074774920E-02 3.068936145090E-01 -5.000000000000E-01 55 T 8 O 8.514671387003E-02 -2.437428448498E-01 0.000000000000E+00 56 F 8 O -8.514671387003E-02 2.437428448498E-01 0.000000000000E+00 57 F 8 O 2.437428448498E-01 -8.514671387003E-02 -5.000000000000E-01 58 F 8 O -2.437428448498E-01 8.514671387003E-02 -5.000000000000E-01 TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL 1.0000 1.0000 0.0000 -1.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 1586.09072531) A B C ALPHA BETA GAMMA 17.19628301 9.80014776 9.41154272 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL ATOM X/A Y/B Z/C ******************************************************************************* 1 T 12 MG -1.628440693882E-01 5.000000000000E-01 2.500000000000E-01 2 F 12 MG 1.628440693882E-01 5.000000000000E-01 2.500000000000E-01 3 F 12 MG 1.628440693882E-01 5.000000000000E-01 -2.500000000000E-01 4 F 12 MG -1.628440693882E-01 5.000000000000E-01 -2.500000000000E-01 5 T 13 AL 2.500000000000E-01 2.500000000000E-01 2.502090230322E-01 6 F 13 AL -2.500000000000E-01 2.500000000000E-01 2.497909769678E-01 7 F 13 AL 2.500000000000E-01 2.500000000000E-01 -2.502090230322E-01 8 F 13 AL -2.500000000000E-01 2.500000000000E-01 -2.497909769678E-01 9 T 13 AL 5.061166050578E-02 3.086028727700E-01 0.000000000000E+00 10 F 13 AL -5.061166050578E-02 -3.086028727700E-01 0.000000000000E+00 11 F 13 AL 5.061166050578E-02 -3.086028727700E-01 -5.000000000000E-01 12 F 13 AL -5.061166050578E-02 3.086028727700E-01 -5.000000000000E-01 13 T 14 SI 0.000000000000E+00 -5.000000000000E-01 2.500000000000E-01 14 F 14 SI 0.000000000000E+00 -5.000000000000E-01 -2.500000000000E-01 15 T 14 SI 1.920774093107E-01 7.845658165449E-02 0.000000000000E+00 16 F 14 SI -1.920774093107E-01 -7.845658165449E-02 0.000000000000E+00 17 F 14 SI 1.920774093107E-01 -7.845658165449E-02 -5.000000000000E-01 18 F 14 SI -1.920774093107E-01 7.845658165449E-02 -5.000000000000E-01 19 T 14 SI 1.350164750857E-01 -2.372646960501E-01 0.000000000000E+00 20 F 14 SI -1.350164750857E-01 2.372646960501E-01 0.000000000000E+00 21 F 14 SI 1.350164750857E-01 2.372646960501E-01 -5.000000000000E-01 22 F 14 SI -1.350164750857E-01 -2.372646960501E-01 -5.000000000000E-01 23 T 8 O 2.470393804899E-01 -1.033662256963E-01 3.584944396351E-01 24 F 8 O -2.470393804899E-01 1.033662256963E-01 3.584944396351E-01 25 F 8 O 2.470393804899E-01 1.033662256963E-01 1.415055603649E-01 26 F 8 O -2.470393804899E-01 -1.033662256963E-01 1.415055603649E-01 27 F 8 O -2.470393804899E-01 1.033662256963E-01 -3.584944396351E-01 28 F 8 O 2.470393804899E-01 -1.033662256963E-01 -3.584944396351E-01 29 F 8 O -2.470393804899E-01 -1.033662256963E-01 -1.415055603649E-01 30 F 8 O 2.470393804899E-01 1.033662256963E-01 -1.415055603649E-01 31 T 8 O 6.263705315058E-02 -4.170350836253E-01 3.492063126317E-01 32 F 8 O -6.263705315058E-02 4.170350836253E-01 3.492063126317E-01 33 F 8 O 6.263705315058E-02 4.170350836253E-01 1.507936873683E-01 34 F 8 O -6.263705315058E-02 -4.170350836253E-01 1.507936873683E-01 35 F 8 O -6.263705315058E-02 4.170350836253E-01 -3.492063126317E-01 36 F 8 O 6.263705315058E-02 -4.170350836253E-01 -3.492063126317E-01 37 F 8 O -6.263705315058E-02 -4.170350836253E-01 -1.507936873683E-01 38 F 8 O 6.263705315058E-02 4.170350836253E-01 -1.507936873683E-01 39 T 8 O -1.734685455261E-01 -3.099688140280E-01 3.581599864041E-01 40 F 8 O 1.734685455261E-01 3.099688140280E-01 3.581599864041E-01 41 F 8 O -1.734685455261E-01 3.099688140280E-01 1.418400135959E-01 42 F 8 O 1.734685455261E-01 -3.099688140280E-01 1.418400135959E-01 43 F 8 O 1.734685455261E-01 3.099688140280E-01 -3.581599864041E-01 44 F 8 O -1.734685455261E-01 -3.099688140280E-01 -3.581599864041E-01 45 F 8 O 1.734685455261E-01 -3.099688140280E-01 -1.418400135959E-01 46 F 8 O -1.734685455261E-01 3.099688140280E-01 -1.418400135959E-01 47 T 8 O 4.312204313218E-02 -2.482616874061E-01 0.000000000000E+00 48 F 8 O -4.312204313218E-02 2.482616874061E-01 0.000000000000E+00 49 F 8 O 4.312204313218E-02 2.482616874061E-01 -5.000000000000E-01 50 F 8 O -4.312204313218E-02 -2.482616874061E-01 -5.000000000000E-01 51 T 8 O 1.218664333799E-01 1.850271811291E-01 0.000000000000E+00 52 F 8 O -1.218664333799E-01 -1.850271811291E-01 0.000000000000E+00 53 F 8 O 1.218664333799E-01 -1.850271811291E-01 -5.000000000000E-01 54 F 8 O -1.218664333799E-01 1.850271811291E-01 -5.000000000000E-01 55 T 8 O 1.644447793599E-01 -7.929806548987E-02 0.000000000000E+00 56 F 8 O -1.644447793599E-01 7.929806548987E-02 0.000000000000E+00 57 F 8 O 1.644447793599E-01 7.929806548987E-02 -5.000000000000E-01 58 F 8 O -1.644447793599E-01 -7.929806548987E-02 -5.000000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 8 SYMMOPS - TRANSLATORS IN FRACTIONARY UNITS V INV ROTATION MATRICES TRANSLATOR 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2 2 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 3 3 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.50 4 4 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.50 5 5 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 6 6 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 7 7 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.50 8 8 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.50 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.859814150500E+01 0.490007388000E+01 0.000000000000E+00 -0.859814150500E+01 0.490007388000E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.941154272000E+01 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 12 MG -2.800312703700E+00 -4.900073880000E+00 2.352885680000E+00 2 12 MG 2.800312703700E+00 -4.900073880000E+00 2.352885680000E+00 3 12 MG 2.800312703700E+00 -4.900073880000E+00 -2.352885680000E+00 4 12 MG -2.800312703700E+00 -4.900073880000E+00 -2.352885680000E+00 5 13 AL 4.299070752500E+00 2.450036940000E+00 2.354852909197E+00 6 13 AL -4.299070752500E+00 2.450036940000E+00 2.350918450803E+00 7 13 AL 4.299070752500E+00 2.450036940000E+00 -2.354852909197E+00 8 13 AL -4.299070752500E+00 2.450036940000E+00 -2.350918450803E+00 9 13 AL 8.703324376634E-01 3.024353752306E+00 0.000000000000E+00 10 13 AL -8.703324376634E-01 -3.024353752306E+00 0.000000000000E+00 11 13 AL 8.703324376634E-01 -3.024353752306E+00 4.705771360000E+00 12 13 AL -8.703324376634E-01 3.024353752306E+00 4.705771360000E+00 13 14 SI 0.000000000000E+00 4.900073880000E+00 2.352885680000E+00 14 14 SI 0.000000000000E+00 4.900073880000E+00 -2.352885680000E+00 15 14 SI 3.303017490334E+00 7.688860929585E-01 0.000000000000E+00 16 14 SI -3.303017490334E+00 -7.688860929585E-01 0.000000000000E+00 17 14 SI 3.303017490334E+00 -7.688860929585E-01 4.705771360000E+00 18 14 SI -3.303017490334E+00 7.688860929585E-01 4.705771360000E+00 19 14 SI 2.321781516586E+00 -2.325229079522E+00 0.000000000000E+00 20 14 SI -2.321781516586E+00 2.325229079522E+00 0.000000000000E+00 21 14 SI 2.321781516586E+00 2.325229079522E+00 4.705771360000E+00 22 14 SI -2.321781516586E+00 -2.325229079522E+00 4.705771360000E+00 23 8 O 4.248159101519E+00 -1.013004285217E+00 3.373985733508E+00 24 8 O -4.248159101519E+00 1.013004285217E+00 3.373985733508E+00 25 8 O 4.248159101519E+00 1.013004285217E+00 1.331785626492E+00 26 8 O -4.248159101519E+00 -1.013004285217E+00 1.331785626492E+00 27 8 O -4.248159101519E+00 1.013004285217E+00 -3.373985733508E+00 28 8 O 4.248159101519E+00 -1.013004285217E+00 -3.373985733508E+00 29 8 O -4.248159101519E+00 -1.013004285217E+00 -1.331785626492E+00 30 8 O 4.248159101519E+00 1.013004285217E+00 -1.331785626492E+00 31 8 O 1.077124492890E+00 -4.087005440632E+00 3.286570129427E+00 32 8 O -1.077124492890E+00 4.087005440632E+00 3.286570129427E+00 33 8 O 1.077124492890E+00 4.087005440632E+00 1.419201230573E+00 34 8 O -1.077124492890E+00 -4.087005440632E+00 1.419201230573E+00 35 8 O -1.077124492890E+00 4.087005440632E+00 -3.286570129427E+00 36 8 O 1.077124492890E+00 -4.087005440632E+00 -3.286570129427E+00 37 8 O -1.077124492890E+00 -4.087005440632E+00 -1.419201230573E+00 38 8 O 1.077124492890E+00 4.087005440632E+00 -1.419201230573E+00 39 8 O -2.983014202200E+00 -3.037740178466E+00 3.370838012637E+00 40 8 O 2.983014202200E+00 3.037740178466E+00 3.370838012637E+00 41 8 O -2.983014202200E+00 3.037740178466E+00 1.334933347363E+00 42 8 O 2.983014202200E+00 -3.037740178466E+00 1.334933347363E+00 43 8 O 2.983014202200E+00 3.037740178466E+00 -3.370838012637E+00 44 8 O -2.983014202200E+00 -3.037740178466E+00 -3.370838012637E+00 45 8 O 2.983014202200E+00 -3.037740178466E+00 -1.334933347363E+00 46 8 O -2.983014202200E+00 3.037740178466E+00 -1.334933347363E+00 47 8 O 7.415388576704E-01 -2.433001219727E+00 0.000000000000E+00 48 8 O -7.415388576704E-01 2.433001219727E+00 0.000000000000E+00 49 8 O 7.415388576704E-01 2.433001219727E+00 4.705771360000E+00 50 8 O -7.415388576704E-01 -2.433001219727E+00 4.705771360000E+00 51 8 O 2.095649677820E+00 1.813293714681E+00 0.000000000000E+00 52 8 O -2.095649677820E+00 -1.813293714681E+00 0.000000000000E+00 53 8 O 2.095649677820E+00 -1.813293714681E+00 4.705771360000E+00 54 8 O -2.095649677820E+00 1.813293714681E+00 4.705771360000E+00 55 8 O 2.827838965390E+00 -7.771327588829E-01 0.000000000000E+00 56 8 O -2.827838965390E+00 7.771327588829E-01 0.000000000000E+00 57 8 O 2.827838965390E+00 7.771327588829E-01 4.705771360000E+00 58 8 O -2.827838965390E+00 -7.771327588829E-01 4.705771360000E+00 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) NO. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 MG -5.292 -9.260 4.446 1 S 6.837E+04 2.226E-04 0.000E+00 0.000E+00 9.661E+03 1.901E-03 0.000E+00 0.000E+00 2.041E+03 1.104E-02 0.000E+00 0.000E+00 5.296E+02 5.005E-02 0.000E+00 0.000E+00 1.592E+02 1.690E-01 0.000E+00 0.000E+00 5.471E+01 3.669E-01 0.000E+00 0.000E+00 2.124E+01 4.008E-01 0.000E+00 0.000E+00 8.791E+00 1.487E-01 0.000E+00 0.000E+00 2- 5 SP 1.437E+02-6.710E-03 8.070E-03 0.000E+00 3.127E+01-7.927E-02 6.401E-02 0.000E+00 9.661E+00-8.088E-02 2.092E-01 0.000E+00 3.726E+00 2.947E-01 3.460E-01 0.000E+00 1.598E+00 5.714E-01 3.731E-01 0.000E+00 6- 9 SP 6.000E-01 1.000E+00 1.000E+00 0.000E+00 10- 13 SP 3.150E-01 1.000E+00 1.000E+00 0.000E+00 14- 18 D 4.260E-01 0.000E+00 0.000E+00 1.000E+00 2 MG 5.292 -9.260 4.446 3 MG 5.292 -9.260 -4.446 4 MG -5.292 -9.260 -4.446 5 AL 8.124 4.630 4.450 73 S 5.985E+04 4.000E-04 0.000E+00 0.000E+00 8.508E+03 3.400E-03 0.000E+00 0.000E+00 1.903E+03 1.730E-02 0.000E+00 0.000E+00 5.625E+02 6.170E-02 0.000E+00 0.000E+00 2.029E+02 1.680E-01 0.000E+00 0.000E+00 7.768E+01 3.850E-01 0.000E+00 0.000E+00 3.115E+01 5.224E-01 0.000E+00 0.000E+00 1.243E+01 2.864E-01 0.000E+00 0.000E+00 74- 77 SP 5.651E+02-4.000E-04 1.100E-03 0.000E+00 1.444E+02-5.900E-03 7.500E-03 0.000E+00 5.015E+01-3.850E-02 3.390E-02 0.000E+00 1.900E+01-9.640E-02 1.160E-01 0.000E+00 8.036E+00 2.040E-02 2.451E-01 0.000E+00 3.588E+00 3.772E-01 3.701E-01 0.000E+00 1.588E+00 5.164E-01 3.554E-01 0.000E+00 7.079E-01 1.783E-01 1.356E-01 0.000E+00 78- 81 SP 1.960E+00-6.070E-02 5.140E-02 0.000E+00 8.551E-01-1.183E-01-9.380E-02 0.000E+00 2.477E-01 2.007E-01-1.030E+00 0.000E+00 82- 85 SP 4.380E-01 1.000E+00 1.000E+00 0.000E+00 86- 89 SP 2.120E-01 1.000E+00 1.000E+00 0.000E+00 90- 94 D 5.820E-01 0.000E+00 0.000E+00 1.000E+00 6 AL -8.124 4.630 4.443 7 AL 8.124 4.630 -4.450 8 AL -8.124 4.630 -4.443 9 AL 1.645 5.715 0.000 10 AL -1.645 -5.715 0.000 11 AL 1.645 -5.715 8.893 12 AL -1.645 5.715 8.893 13 SI 0.000 9.260 4.446 249 S 8.765E+04 2.370E-04 0.000E+00 0.000E+00 1.285E+04 1.920E-03 0.000E+00 0.000E+00 2.786E+03 1.090E-02 0.000E+00 0.000E+00 7.280E+02 4.960E-02 0.000E+00 0.000E+00 2.195E+02 1.668E-01 0.000E+00 0.000E+00 7.590E+01 3.630E-01 0.000E+00 0.000E+00 2.946E+01 4.051E-01 0.000E+00 0.000E+00 1.199E+01 1.504E-01 0.000E+00 0.000E+00 250- 253 SP 1.660E+02-8.840E-03 9.090E-03 0.000E+00 3.937E+01-8.590E-02 6.010E-02 0.000E+00 1.271E+01-7.120E-02 1.952E-01 0.000E+00 4.718E+00 4.147E-01 3.384E-01 0.000E+00 1.848E+00 6.168E-01 3.006E-01 0.000E+00 7.365E-01 1.154E-01 6.480E-02 0.000E+00 254- 257 SP 4.175E+00-1.990E-02-8.700E-03 0.000E+00 1.447E+00-1.864E-01-4.380E-03 0.000E+00 5.023E-01 9.670E-02 2.207E-01 0.000E+00 258- 261 SP 3.440E-01 1.000E+00 1.000E+00 0.000E+00 262- 265 SP 1.300E-01 1.000E+00 1.000E+00 0.000E+00 266- 270 D 6.770E-01 0.000E+00 0.000E+00 1.000E+00 14 SI 0.000 9.260 -4.446 15 SI 6.242 1.453 0.000 16 SI -6.242 -1.453 0.000 17 SI 6.242 -1.453 8.893 18 SI -6.242 1.453 8.893 19 SI 4.388 -4.394 0.000 20 SI -4.388 4.394 0.000 21 SI 4.388 4.394 8.893 22 SI -4.388 -4.394 8.893 23 O 8.028 -1.914 6.376 469 S 8.020E+03 1.080E-03 0.000E+00 0.000E+00 1.338E+03 8.040E-03 0.000E+00 0.000E+00 2.554E+02 5.324E-02 0.000E+00 0.000E+00 6.922E+01 1.681E-01 0.000E+00 0.000E+00 2.390E+01 3.581E-01 0.000E+00 0.000E+00 9.264E+00 3.855E-01 0.000E+00 0.000E+00 3.851E+00 1.468E-01 0.000E+00 0.000E+00 1.212E+00 7.280E-02 0.000E+00 0.000E+00 470- 473 SP 4.943E+01-8.830E-03 9.580E-03 0.000E+00 1.047E+01-9.150E-02 6.960E-02 0.000E+00 3.235E+00-4.020E-02 2.065E-01 0.000E+00 1.217E+00 3.790E-01 3.470E-01 0.000E+00 474- 477 SP 4.660E-01 1.000E+00 1.000E+00 0.000E+00 478- 481 SP 1.950E-01 1.000E+00 1.000E+00 0.000E+00 482- 486 D 5.380E-01 0.000E+00 0.000E+00 1.000E+00 24 O -8.028 1.914 6.376 25 O 8.028 1.914 2.517 26 O -8.028 -1.914 2.517 27 O -8.028 1.914 -6.376 28 O 8.028 -1.914 -6.376 29 O -8.028 -1.914 -2.517 30 O 8.028 1.914 -2.517 31 O 2.035 -7.723 6.211 32 O -2.035 7.723 6.211 33 O 2.035 7.723 2.682 34 O -2.035 -7.723 2.682 35 O -2.035 7.723 -6.211 36 O 2.035 -7.723 -6.211 37 O -2.035 -7.723 -2.682 38 O 2.035 7.723 -2.682 39 O -5.637 -5.740 6.370 40 O 5.637 5.740 6.370 41 O -5.637 5.740 2.523 42 O 5.637 -5.740 2.523 43 O 5.637 5.740 -6.370 44 O -5.637 -5.740 -6.370 45 O 5.637 -5.740 -2.523 46 O -5.637 5.740 -2.523 47 O 1.401 -4.598 0.000 48 O -1.401 4.598 0.000 49 O 1.401 4.598 8.893 50 O -1.401 -4.598 8.893 51 O 3.960 3.427 0.000 52 O -3.960 -3.427 0.000 53 O 3.960 -3.427 8.893 54 O -3.960 3.427 8.893 55 O 5.344 -1.469 0.000 56 O -5.344 1.469 0.000 57 O 5.344 1.469 8.893 58 O -5.344 -1.469 8.893 INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 500 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 7818200 INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 7876296 INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** READM2 **** FULL DIRECT SCF (MONO AND BIEL INT) SELECTED MODIFIED BROYDEN MIXING OF THE FOCK MATRIX WO PARAMETER(D.D. Johnson, PRB38, 12807,(1988) 1.0000E-04 % OF FOCK/KS MATRICES MIXING WHEN BROYDEN METHOD IS ON 50 NUMBER OF SCF ITERATIONS AFTER WHICH BROYDEN METHOD IS ACTIVE 2 ******************************************************************************* N. OF ATOMS PER CELL 58 COULOMB OVERLAP TOL (T1) 10** -7 NUMBER OF SHELLS 308 COULOMB PENETRATION TOL (T2) 10** -7 NUMBER OF AO 1116 EXCHANGE OVERLAP TOL (T3) 10** -7 N. OF ELECTRONS PER CELL 580 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -7 CORE ELECTRONS PER CELL 292 EXCHANGE PSEUDO OVP (P(G)) (T5) 10**-15 N. OF SYMMETRY OPERATORS 8 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(BECKE)[LEE-YANG-PARR] NON-LOCAL WEIGHTING FACTOR (EXCHANGE) = 0.9000 NON-LOCAL WEIGHTING FACTOR [CORRELATION] = 0.8100 HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 20.0000 CAPPA: IS1= 4 IS2= 4 IS3= 4K POINTS MONKHORST NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 CAPPA1: ISJ1= 4 ISJ2= 4 ISJ3= 4K POINTS GILAT NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 ******************************************************************************* MAX NUMBER OF SCF CYCLES 500 CONVERGENCE ON DELTAP 10**-16 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**- 6 SHRINK. FACT.(MONKH.) 4 4 4 NUMBER OF K POINTS IN THE IBZ 21 SHRINKING FACTOR(GILAT NET) 4 NUMBER OF K POINTS(GILAT NET) 21 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 4) 1-R( 0 0 0) 2-C( 1 0 0) 3-R( 2 0 0) 4-C( 1 1 0) 5-C( 2 1 0) 6-C( 3 1 0) 7-R( 2 2 0) 8-C( 0 0 1) 9-C( 1 0 1) 10-C( 2 0 1) 11-C( 1 1 1) 12-C( 2 1 1) 13-C( 3 1 1) 14-C( 2 2 1) 15-R( 0 0 2) 16-C( 1 0 2) 17-R( 2 0 2) 18-C( 1 1 2) 19-C( 2 1 2) 20-C( 3 1 2) 21-R( 2 2 2) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 16.2481327 9.2597977 0.0000000 0.1933510 0.3392723 0.0000000 -16.2481327 9.2597977 0.0000000 -0.1933510 0.3392723 0.0000000 0.0000000 0.0000000 17.7852382 0.0000000 0.0000000 0.3532809 DISK SPACE FOR EIGENVECTORS (FTN 10) 44836416 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED DIMENSIONS P(G)= 2353196 F(G)= 378354 P(G),F(G) (IRR) 165393 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.06 TCPU 0.04 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 MG 2 2.1143 3.9955 23 O -1 0 0 25 O -1 0 0 1 MG 2 2.1218 4.0097 32 O -1-1 0 34 O 0 0 0 1 MG 2 2.1302 4.0256 39 O 0 0 0 41 O -1-1 0 1 MG 1 2.8003 5.2918 13 SI -1-1 0 1 MG 2 2.8721 5.4275 5 AL -1 0 0 6 AL -1-1 0 1 MG 2 3.5144 6.6413 15 SI -1 0 0 17 SI -1 0 0 5 AL 2 1.7634 3.3324 39 O 1 0 0 40 O 0 0 0 5 AL 2 1.7647 3.3349 25 O 0 0 0 26 O 1 0 0 5 AL 2 2.8721 5.4275 1 MG 1 0 0 2 MG 1 1 0 5 AL 2 3.0600 5.7826 15 SI 0 0 0 16 SI 1 0 0 5 AL 2 3.0744 5.8098 21 SI 0 0 0 22 SI 1 0 0 5 AL 2 3.2388 6.1205 57 O 0 0 0 58 O 1 0 0 9 AL 1 1.7169 3.2445 48 O 0 0 0 9 AL 1 1.7228 3.2556 51 O 0 0 0 9 AL 2 1.7850 3.3731 33 O 0 0 0 38 O 0 0 0 9 AL 2 3.1324 5.9194 13 SI 0 0 0 14 SI 0 0 0 9 AL 1 3.2678 6.1752 20 SI 0 0 0 9 AL 1 3.3174 6.2690 15 SI 0 0 0 13 SI 4 1.6410 3.1011 31 O 1 1 0 32 O 0 0 0 33 O 0 0 0 34 O 1 1 0 13 SI 2 2.8003 5.2918 1 MG 1 1 0 2 MG 1 1 0 13 SI 4 3.1324 5.9194 9 AL 0 0 0 10 AL 1 1 0 11 AL 1 1 0 12 AL 0 0 0 13 SI 4 3.4889 6.5931 47 O 1 1 0 48 O 0 0 0 49 O 0 0 0 50 O 1 1 0 13 SI 4 3.6610 6.9183 39 O 1 1 0 40 O 0 0 0 41 O 0 0 0 42 O 1 1 0 13 SI 4 4.0062 7.5707 35 O 0 0 1 36 O 1 1 1 37 O 1 1 0 38 O 0 0 0 15 SI 1 1.5964 3.0168 51 O 0 0 0 15 SI 1 1.6174 3.0564 55 O 0 0 0 15 SI 2 1.6512 3.1204 25 O 0 0 0 30 O 0 0 0 15 SI 2 3.0600 5.7826 5 AL 0 0 0 7 AL 0 0 0 15 SI 1 3.2460 6.1340 19 SI 0 0 0 15 SI 1 3.3174 6.2690 9 AL 0 0 0 19 SI 1 1.5839 2.9932 47 O 0 0 0 19 SI 1 1.6287 3.0778 55 O 0 0 0 19 SI 2 1.6513 3.1206 42 O 0 0 0 45 O 0 0 0 19 SI 2 3.0744 5.8098 6 AL 0-1 0 8 AL 0-1 0 19 SI 1 3.2460 6.1340 15 SI 0 0 0 19 SI 1 3.2678 6.1752 10 AL 0 0 0 23 O 1 1.6512 3.1204 17 SI 0 0 0 23 O 1 1.7647 3.3349 6 AL 0-1 0 23 O 1 2.1143 3.9955 1 MG 1 0 0 23 O 1 2.5976 4.9088 41 O 0-1 0 23 O 1 2.6449 4.9982 57 O 0 0 0 23 O 1 2.6547 5.0166 53 O 0 0 0 31 O 1 1.6410 3.1011 13 SI -1-1 0 31 O 1 1.7850 3.3731 11 AL 0 0 0 31 O 1 2.1218 4.0097 2 MG 0 0 0 31 O 1 2.4762 4.6793 33 O -1-1 0 31 O 1 2.6991 5.1005 32 O -1-1 0 31 O 1 2.8384 5.3638 36 O 0 0 1 39 O 1 1.6513 3.1206 22 SI 0 0 0 39 O 1 1.7634 3.3324 5 AL -1 0 0 39 O 1 2.1302 4.0256 1 MG 0 0 0 39 O 1 2.5976 4.9088 25 O -1 0 0 39 O 1 2.6299 4.9698 58 O 0 0 0 39 O 1 2.6699 5.0453 44 O 0 0 1 47 O 1 1.5839 2.9932 19 SI 0 0 0 47 O 1 1.7169 3.2445 10 AL 0 0 0 47 O 1 2.6636 5.0334 55 O 0 0 0 47 O 2 2.6781 5.0608 42 O 0 0 0 45 O 0 0 0 47 O 2 2.8386 5.3641 34 O 0 0 0 37 O 0 0 0 47 O 1 2.9041 5.4879 52 O 0 0 0 51 O 1 1.5964 3.0168 15 SI 0 0 0 51 O 1 1.7228 3.2556 9 AL 0 0 0 51 O 2 2.6547 5.0166 25 O 0 0 0 30 O 0 0 0 51 O 1 2.6919 5.0870 55 O 0 0 0 51 O 2 2.8673 5.4184 33 O 0 0 0 38 O 0 0 0 51 O 1 2.9041 5.4879 48 O 0 0 0 55 O 1 1.6174 3.0564 15 SI 0 0 0 55 O 1 1.6287 3.0778 19 SI 0 0 0 55 O 2 2.6299 4.9698 42 O 0 0 0 45 O 0 0 0 55 O 2 2.6449 4.9982 25 O 0 0 0 30 O 0 0 0 55 O 1 2.6636 5.0334 47 O 0 0 0 55 O 1 2.6919 5.0870 51 O 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.31 TCPU 0.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.35 TCPU 0.32 ******************************************************************************* * * * * * FFFFF RRRR EEEE EEE U U EEEE N N CCC Y Y * * F R R E E E U U E NN N C Y Y * * FFF RRRR EEEE E E U U EEEE N N N C Y * * F R R E E EE U U E N NN C Y * * F R R EEEE EE E UUU EEEE N N CCC Y * * * * * * CALCULATION OF PHONON FREQUENCIES AT THE GAMMA POINT. * * * * SYMMETRY IS EXPLOITED TO BUILD THE TOTAL HESSIAN MATRIX. * * (F. PASCALE PHD THESIS TURIN-PARIS 2002) * * * ******************************************************************************* * * * REFERENCES TO BE QUOTED WHEN USING THIS MODULE: * * * * F. Pascale, C.M. Zicovich-Wilson, F. Lopez, B. Civalleri * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of crystalline * * compounds and its implementation in the CRYSTAL code * * J. Comput. Chem. 25 (2004) 888-897 * * * * C.M. Zicovich-Wilson, F. Pascale, C. Roetti, V.R. Saunders, * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of alpha-quartz: * * the effect of hamiltonian and basis set * * J. Comput. Chem. 25 (2004) 1873-1881 * ******************************************************************************* ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 MG 23.985040 2 MG 23.985040 3 MG 23.985040 4 MG 23.985040 5 AL 26.981530 6 AL 26.981530 7 AL 26.981530 8 AL 26.981530 9 AL 26.981530 10 AL 26.981530 11 AL 26.981530 12 AL 26.981530 13 SI 27.976930 14 SI 27.976930 15 SI 27.976930 16 SI 27.976930 17 SI 27.976930 18 SI 27.976930 19 SI 27.976930 20 SI 27.976930 21 SI 27.976930 22 SI 27.976930 23 O 15.994910 24 O 15.994910 25 O 15.994910 26 O 15.994910 27 O 15.994910 28 O 15.994910 29 O 15.994910 30 O 15.994910 31 O 15.994910 32 O 15.994910 33 O 15.994910 34 O 15.994910 35 O 15.994910 36 O 15.994910 37 O 15.994910 38 O 15.994910 39 O 15.994910 40 O 15.994910 41 O 15.994910 42 O 15.994910 43 O 15.994910 44 O 15.994910 45 O 15.994910 46 O 15.994910 47 O 15.994910 48 O 15.994910 49 O 15.994910 50 O 15.994910 51 O 15.994910 52 O 15.994910 53 O 15.994910 54 O 15.994910 55 O 15.994910 56 O 15.994910 57 O 15.994910 58 O 15.994910 STEP SIZE 0.0030 USE OF RESIDUAL SYMMETRY AFTER DISPLACEMENT NUMERICAL GRADIENT COMPUTED WITH DIFFERENT QUOTIENT FORMULA NUMBER OF IRREDUCIBLE ATOMS 12 NUMBER OF SCF+GRADIENT CALCULATIONS 37 ATOM SYMOP ORDER 1 2 2 5 2 2 9 2 2 13 4 2 15 2 2 19 2 2 23 1 1 31 1 1 39 1 1 47 2 2 51 2 2 55 2 2 ATOM : IRREDUCIBLE ATOM SYMOP : NUMBER OF SYMMETRY OPERATORS THAT DOESN'T MOVE THE IRREDUCIBLE ATOM ORDER : MAXIMUM ORDER AMONG THE OPERATORS OF THE IRREDUCIBLE ATOM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 15 15 14 NO.OF VECTORS CREATED 6999 STARS 1020 RMAX 207.45093 BOHR CAPPA: IS1= 4 IS2= 4 IS3= 4K POINTS MONKHORST NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 CAPPA1: ISJ1= 4 ISJ2= 4 ISJ3= 4K POINTS GILAT NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 DIMENSIONS P(G)= 2353196 F(G)= 378354 P(G),F(G) (IRR) 165393 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.38 TCPU 0.35 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.64 TCPU 0.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.69 TCPU 0.65 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 6237756 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 10.0000 2.0000 0.72000000 5 13 AL 12.0000 1.0000 1.13333333 13 14 SI 12.0000 2.0000 0.78500000 23 8 O 9.0000 -1.0000 1.07000000 SIZE OF GRID= 195985 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKEGRID TELAPSE 34.31 TCPU 34.28 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 34.42 TCPU 34.39 ******************************************************************************* Cordierite, B3LYP optimized CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA: IS1= 4 IS2= 4 IS3= 4K POINTS MONKHORST NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 CAPPA1: ISJ1= 4 ISJ2= 4 ISJ3= 4K POINTS GILAT NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 48.52 TCPU 48.48 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 12.0 SYMMETRY SPECIES S P N. ELECTRONS 10.0 NUMBER OF PRIMITIVE GTOS 15 7 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 2 1 OPEN SHELL OCCUPATION 0 0 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 12.0 8 -1.988191155E+02 1.990028320E+02 -1.999076815E+00 2.5E-06 NUCLEAR CHARGE 13.0 SYMMETRY SPECIES S P N. ELECTRONS 12.0 NUMBER OF PRIMITIVE GTOS 21 13 NUMBER OF CONTRACTED GTOS 5 4 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 0 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 13.0 10 -2.416210442E+02 2.418765826E+02 -1.998943518E+00 1.0E-06 NUCLEAR CHARGE 14.0 SYMMETRY SPECIES S P N. ELECTRONS 12.0 NUMBER OF PRIMITIVE GTOS 19 11 NUMBER OF CONTRACTED GTOS 5 4 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 0 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 14.0 9 -2.879787081E+02 2.880726364E+02 -1.999673942E+00 2.8E-06 NUCLEAR CHARGE 8.0 SYMMETRY SPECIES S P N. ELECTRONS 9.0 NUMBER OF PRIMITIVE GTOS 14 6 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 5 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 8.0 23 -7.475928154E+01 7.474563283E+01 -2.000182602E+00 4.3E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 49.29 TCPU 49.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 415.88 TCPU 415.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 430.41 TCPU 430.45 NUMERICALLY INTEGRATED DENSITY 579.9999998797 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 457.31 TCPU 457.36 CYC 0 ETOT(AU) -8.361014906685E+03 DETOT -8.36E+03 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 735.45 TCPU 735.53 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.9860798E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 760.26 TCPU 760.34 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 761.03 TCPU 761.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 1162.22 TCPU 1162.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1176.66 TCPU 1176.85 NUMERICALLY INTEGRATED DENSITY 579.9999935333 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1248.06 TCPU 1248.27 CYC 1 ETOT(AU) -8.344918071947E+03 DETOT 1.61E+01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1341.91 TCPU 1342.14 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.7392147E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1367.25 TCPU 1367.49 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1368.04 TCPU 1368.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 1774.18 TCPU 1774.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1788.62 TCPU 1788.96 NUMERICALLY INTEGRATED DENSITY 579.9999930351 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1859.96 TCPU 1860.32 CYC 2 ETOT(AU) -8.346267795356E+03 DETOT -1.35E+00 tst 4.90E-04 PX 4.21E-02 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 4.483069704428E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1962.25 TCPU 1962.62 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.1255020E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1987.21 TCPU 1987.57 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1987.98 TCPU 1988.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 2393.08 TCPU 2393.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2407.51 TCPU 2407.94 NUMERICALLY INTEGRATED DENSITY 579.9999933048 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2480.52 TCPU 2480.96 CYC 3 ETOT(AU) -8.346818671550E+03 DETOT -5.51E-01 tst 1.30E-03 PX 1.14E-01 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 1.425740354868E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2562.05 TCPU 2562.47 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.9058641E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2586.98 TCPU 2587.39 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2587.75 TCPU 2588.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 2991.69 TCPU 2992.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3006.19 TCPU 3006.69 NUMERICALLY INTEGRATED DENSITY 579.9999931620 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3079.76 TCPU 3080.28 CYC 4 ETOT(AU) -8.346606820589E+03 DETOT 2.12E-01 tst 1.16E-04 PX 6.57E-02 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 8.074133601912E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3161.76 TCPU 3162.27 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.1244359E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3186.94 TCPU 3187.46 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3187.72 TCPU 3188.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 3591.14 TCPU 3591.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3605.61 TCPU 3606.23 NUMERICALLY INTEGRATED DENSITY 579.9999930854 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3678.78 TCPU 3679.42 CYC 5 ETOT(AU) -8.346815778539E+03 DETOT -2.09E-01 tst 1.32E-04 PX 5.55E-02 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 1.513101977543E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3763.28 TCPU 3763.92 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.2589710E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3788.27 TCPU 3788.91 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3789.04 TCPU 3789.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 4194.13 TCPU 4194.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4208.60 TCPU 4209.32 NUMERICALLY INTEGRATED DENSITY 579.9999931819 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4281.88 TCPU 4282.62 CYC 6 ETOT(AU) -8.346888462452E+03 DETOT -7.27E-02 tst 3.79E-05 PX 3.07E-02 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 3.108989138593E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4362.79 TCPU 4363.54 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.4224833E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4387.95 TCPU 4388.70 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4388.73 TCPU 4389.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 4793.96 TCPU 4794.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4808.43 TCPU 4809.28 NUMERICALLY INTEGRATED DENSITY 579.9999933124 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4881.61 TCPU 4882.49 CYC 7 ETOT(AU) -8.346907388205E+03 DETOT -1.89E-02 tst 6.05E-05 PX 3.20E-02 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 9.824654259656E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4959.50 TCPU 4960.39 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.3379928E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4984.66 TCPU 4985.55 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4985.43 TCPU 4986.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 5389.63 TCPU 5390.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5404.07 TCPU 5405.07 NUMERICALLY INTEGRATED DENSITY 579.9999932347 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5475.68 TCPU 5476.70 CYC 8 ETOT(AU) -8.346906656196E+03 DETOT 7.32E-04 tst 1.78E-05 PX 1.32E-02 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 8.330529229055E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5555.80 TCPU 5556.83 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.3855356E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5580.63 TCPU 5581.67 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5581.40 TCPU 5582.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 5986.68 TCPU 5987.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6001.17 TCPU 6002.32 NUMERICALLY INTEGRATED DENSITY 579.9999932847 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6074.90 TCPU 6076.06 CYC 9 ETOT(AU) -8.346909726400E+03 DETOT -3.07E-03 tst 5.36E-06 PX 8.77E-03 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 2.309145216689E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6153.27 TCPU 6154.44 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.3841800E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6178.15 TCPU 6179.32 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6178.92 TCPU 6180.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 6585.00 TCPU 6584.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6599.41 TCPU 6598.57 NUMERICALLY INTEGRATED DENSITY 579.9999932748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6673.82 TCPU 6670.72 CYC 10 ETOT(AU) -8.346909745663E+03 DETOT -1.93E-05 tst 1.47E-08 PX 1.69E-03 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 2.286197345519E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6757.18 TCPU 6753.03 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.3841788E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6782.28 TCPU 6778.14 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6783.06 TCPU 6778.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 7190.28 TCPU 7183.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7205.05 TCPU 7197.92 NUMERICALLY INTEGRATED DENSITY 579.9999932833 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7279.55 TCPU 7270.91 CYC 11 ETOT(AU) -8.346909749597E+03 DETOT -3.93E-06 tst 6.41E-09 PX 4.23E-04 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 7.032368388975E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7355.53 TCPU 7344.87 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.3840405E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7381.71 TCPU 7370.16 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7382.49 TCPU 7370.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 7786.20 TCPU 7773.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7800.68 TCPU 7788.40 NUMERICALLY INTEGRATED DENSITY 579.9999932811 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7874.40 TCPU 7862.13 CYC 12 ETOT(AU) -8.346909749564E+03 DETOT 3.31E-08 tst 4.39E-10 PX 1.82E-04 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 4.270050418356E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7945.08 TCPU 7932.82 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.3839992E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7970.47 TCPU 7958.21 CHARGE NORMALIZATION FACTOR 1.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7971.25 TCPU 7958.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 8377.90 TCPU 8365.74 ::: PSEUDO TOTAL ENERGY -7.7520404196521E+03 ::: VIRIAL COEFFICIENT 1.0350842894022E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8392.41 TCPU 8380.25 NUMERICALLY INTEGRATED DENSITY 579.9999932811 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8466.04 TCPU 8453.91 CYC 13 ETOT(AU) -8.346909749472E+03 DETOT 9.18E-08 tst 9.68E-12 PX 1.82E-04 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -8.3469097494718E+03 CYCLES 13 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.20000+(BECKE EXCH)*0.80000+LYP CORR TOTAL ENERGY(DFT)(AU)( 13) -8.3469097494718E+03 DE 9.2E-08 tester 9.7E-12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 8466.05 TCPU 8453.91 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 8784.33 TCPU 8772.26 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 24951024 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 2528200 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 11772.34 TCPU 11749.35 CARTESIAN FORCES (ANALYTICAL) ATOM X Y Z 1 12 -4.431858298892E-05 9.381384558083E-15 -6.106226635438E-16 2 12 4.431858299492E-05 -5.551115123126E-17 -2.109423746788E-15 3 12 4.431858298493E-05 1.887379141863E-15 4.107825191113E-15 4 12 -4.431858298359E-05 8.215650382226E-15 2.359223927328E-15 5 13 5.329070518201E-15 -1.265654248073E-14 -9.639434747855E-05 6 13 -2.220446049250E-16 4.440892098501E-16 9.639434748165E-05 7 13 4.884981308351E-15 -1.532107773983E-14 9.639434748143E-05 8 13 -1.554312234475E-15 1.110223024625E-15 -9.639434748521E-05 9 13 7.544665995241E-05 -2.659833439722E-05 1.096554675099E-15 10 13 -7.544665995729E-05 2.659833439544E-05 3.285752841907E-15 11 13 7.544665995196E-05 2.659833439012E-05 -1.895162146223E-15 12 13 -7.544665995107E-05 -2.659833439367E-05 -4.532683969567E-16 13 14 -1.235123114895E-14 -1.332267629550E-14 1.576516694968E-14 14 14 -1.204591981718E-14 -9.992007221626E-16 -1.421085471520E-14 15 14 -2.552527285182E-05 -7.015940931865E-05 -1.404294554939E-15 16 14 2.552527285005E-05 7.015940931776E-05 1.759371381434E-15 17 14 -2.552527284116E-05 7.015940931998E-05 -1.072294531279E-14 18 14 2.552527285360E-05 -7.015940932487E-05 3.674939307271E-15 19 14 3.201947748188E-05 2.418682964311E-05 2.440901979397E-15 20 14 -3.201947747833E-05 -2.418682963690E-05 2.124863406612E-15 21 14 3.201947749787E-05 -2.418682964134E-05 3.015876756424E-15 22 14 -3.201947749787E-05 2.418682964134E-05 4.832364954769E-15 23 8 -1.127077690632E-05 -8.446008348262E-06 -4.998773037546E-05 24 8 1.127077689422E-05 8.446008345597E-06 -4.998773038434E-05 25 8 -1.127077689578E-05 8.446008351370E-06 4.998773038034E-05 26 8 1.127077690599E-05 -8.446008347374E-06 4.998773036924E-05 27 8 1.127077689445E-05 8.446008346485E-06 4.998773038878E-05 28 8 -1.127077689400E-05 -8.446008344709E-06 4.998773039011E-05 29 8 1.127077690510E-05 -8.446008349150E-06 -4.998773037279E-05 30 8 -1.127077689489E-05 8.446008353591E-06 -4.998773038478E-05 31 8 -1.549424816893E-06 1.206078405236E-05 7.732619597522E-06 32 8 1.549424822667E-06 -1.206078402838E-05 7.732619576428E-06 33 8 -1.549424817782E-06 -1.206078405946E-05 -7.732619601519E-06 34 8 1.549424811564E-06 1.206078405591E-05 -7.732619597300E-06 35 8 1.549424824443E-06 -1.206078402305E-05 -7.732619573986E-06 36 8 -1.549424818226E-06 1.206078403548E-05 -7.732619588641E-06 37 8 1.549424816005E-06 1.206078403637E-05 7.732619579315E-06 38 8 -1.549424817338E-06 -1.206078404348E-05 7.732619590195E-06 39 8 2.847533019512E-05 2.249245553287E-05 4.759937707988E-06 40 8 -2.847533020223E-05 -2.249245553276E-05 4.759937725307E-06 41 8 2.847533019246E-05 -2.249245552721E-05 -4.759937701770E-06 42 8 -2.847533019334E-05 2.249245552854E-05 -4.759937699106E-06 43 8 -2.847533020844E-05 -2.249245553232E-05 -4.759937725307E-06 44 8 2.847533019867E-05 2.249245553221E-05 -4.759937705323E-06 45 8 -2.847533019601E-05 2.249245552510E-05 4.759937693777E-06 46 8 2.847533019512E-05 -2.249245552244E-05 4.759937694665E-06 47 8 -1.084936371942E-05 2.461958722044E-05 -1.891121143358E-16 48 8 1.084936371853E-05 -2.461958721867E-05 -4.694267378745E-16 49 8 -1.084936370788E-05 -2.461958722222E-05 1.415835627835E-15 50 8 1.084936370432E-05 2.461958722577E-05 3.077578939525E-16 51 8 -3.874606746557E-05 2.520340259071E-05 6.177665894024E-16 52 8 3.874606746734E-05 -2.520340260137E-05 9.996135812515E-16 53 8 -3.874606746201E-05 -2.520340259071E-05 -1.257116199198E-15 54 8 3.874606746379E-05 2.520340259604E-05 6.892937066696E-16 55 8 -4.845791089991E-05 -2.817722115367E-05 -2.454717572728E-16 56 8 4.845791089991E-05 2.817722115722E-05 -2.314894438732E-16 57 8 -4.845791089991E-05 2.817722117721E-05 1.037721778173E-15 58 8 4.845791089991E-05 -2.817722117943E-05 4.887626954517E-16 RESULTANT FORCE -4.746203430273E-15 1.243449787580E-14 -1.099082847303E-15 SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) 1 -8.8637166E-05 2 -1.9278869E-04 3 1.5089332E-04 4 -5.3196669E-05 5 -5.1050546E-05 6 -1.4031882E-04 7 6.4038955E-05 8 4.8373659E-05 9 -3.1878571E-05 10 -2.3888919E-05 11 -1.4138665E-04 12 -4.3824352E-06 13 3.4113049E-05 14 2.1871151E-05 15 8.0540396E-05 16 6.3618271E-05 17 1.3463137E-05 18 -2.1698727E-05 19 4.9239174E-05 20 -7.7492135E-05 21 5.0406805E-05 22 -9.6915822E-05 23 -5.6354442E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 11815.01 TCPU 11792.02 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH (DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT) DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS ATOM STEP ENERGY (AU) N.CYC DE SYM CENTRAL POINT -8.346909749472E+03 13 0.0000E+00 8 1 MG DX 1 * 5.6692E-03 -8.346909748038E+03 3 1.4342E-06 2 1 MG DY 1 * 5.6692E-03 -8.346909747440E+03 3 2.0317E-06 1 1 MG DZ 1 * 5.6692E-03 -8.346909748048E+03 3 1.4236E-06 1 5 AL DX 1 * 5.6692E-03 -8.346909744952E+03 3 4.5199E-06 1 5 AL DY 1 * 5.6692E-03 -8.346909743726E+03 3 5.7463E-06 1 5 AL DZ 1 * 5.6692E-03 -8.346909743776E+03 3 5.6958E-06 2 9 AL DX 1 * 5.6692E-03 -8.346909743558E+03 3 5.9137E-06 2 9 AL DY 1 * 5.6692E-03 -8.346909744183E+03 3 5.2886E-06 2 9 AL DZ 1 * 5.6692E-03 -8.346909745083E+03 3 4.3887E-06 1 13 SI DX 1 * 5.6692E-03 -8.346909739835E+03 3 9.6373E-06 2 13 SI DY 1 * 5.6692E-03 -8.346909743005E+03 3 6.4669E-06 2 13 SI DZ 1 * 5.6692E-03 -8.346909741530E+03 3 7.9417E-06 2 15 SI DX 1 * 5.6692E-03 -8.346909740776E+03 3 8.6960E-06 2 15 SI DY 1 * 5.6692E-03 -8.346909739714E+03 3 9.7580E-06 2 15 SI DZ 1 * 5.6692E-03 -8.346909742003E+03 3 7.4690E-06 1 19 SI DX 1 * 5.6692E-03 -8.346909738234E+03 3 1.1238E-05 2 19 SI DY 1 * 5.6692E-03 -8.346909741896E+03 3 7.5758E-06 2 19 SI DZ 1 * 5.6692E-03 -8.346909742028E+03 3 7.4434E-06 1 23 O DX 1 * 5.6692E-03 -8.346909746426E+03 3 3.0459E-06 1 23 O DY 1 * 5.6692E-03 -8.346909745897E+03 3 3.5745E-06 1 23 O DZ 1 * 5.6692E-03 -8.346909744707E+03 3 4.7646E-06 1 31 O DX 1 * 5.6692E-03 -8.346909746340E+03 3 3.1322E-06 1 31 O DY 1 * 5.6692E-03 -8.346909745918E+03 3 3.5535E-06 1 31 O DZ 1 * 5.6692E-03 -8.346909744572E+03 3 4.8999E-06 1 39 O DX 1 * 5.6692E-03 -8.346909745915E+03 3 3.5569E-06 1 39 O DY 1 * 5.6692E-03 -8.346909746841E+03 3 2.6311E-06 1 39 O DZ 1 * 5.6692E-03 -8.346909744719E+03 3 4.7527E-06 1 47 O DX 1 * 5.6692E-03 -8.346909739590E+03 3 9.8821E-06 2 47 O DY 1 * 5.6692E-03 -8.346909748431E+03 3 1.0412E-06 2 47 O DZ 1 * 5.6692E-03 -8.346909748381E+03 3 1.0913E-06 1 51 O DX 1 * 5.6692E-03 -8.346909744093E+03 3 5.3783E-06 2 51 O DY 1 * 5.6692E-03 -8.346909744231E+03 3 5.2412E-06 2 51 O DZ 1 * 5.6692E-03 -8.346909748381E+03 3 1.0909E-06 1 55 O DX 1 * 5.6692E-03 -8.346909748058E+03 3 1.4133E-06 2 55 O DY 1 * 5.6692E-03 -8.346909739115E+03 3 1.0357E-05 2 55 O DZ 1 * 5.6692E-03 -8.346909748318E+03 3 1.1539E-06 1 GCALCO - MAX INDICES DIRECT LATTICE VECTOR 15 15 14 NO.OF VECTORS CREATED 6999 STARS 1020 RMAX 207.45093 BOHR CAPPA: IS1= 4 IS2= 4 IS3= 4K POINTS MONKHORST NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 CAPPA1: ISJ1= 4 ISJ2= 4 ISJ3= 4K POINTS GILAT NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 DIMENSIONS P(G)= 2353196 F(G)= 378354 P(G),F(G) (IRR) 165393 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 1163368.46 TCPU 1154880.93 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1163368.71 TCPU 1154881.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1163368.76 TCPU 1154881.21 +++ SYMMETRY ADAPTION OF VIBRATIONAL MODES +++ SYMMETRY INFORMATION: K-LITTLE GROUP: CLASS TABLE, CHARACTER TABLE. IRREP-(DIMENSION, NO. IRREDUCIBLE SETS) [WARNINGS: (1) ONLY ACTIVE IRREPS ARE GENERATED AND LISTED. (2) ONLY RELEVANT CLASSES ARE CONSIDERED IN THE CHARACTER TABLE (3) SYMBOLS MAY NOT FULLY COINCIDE WITH THOSE FROM TEXT BOOKS] (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING OF THE IRREPS (SEE MANUAL)) CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD) ------------------------------------------------------------------------ C2 | 2; C2' | 3; C2'' | 4; I | 5; SGH | 6; SGV | 7; SGV' | 8; IRREP/CLA E C2 C2' C2'' I SGH SGV SGV' -------------------------------------------------------- AG | 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 B1G | 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 B2G | 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 B3G | 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 AU | 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 B1U | 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 B2U | 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 B3U | 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 AG -(1, 23); B1G-(1, 25); B2G-(1, 19); B3G-(1, 20); AU -(1, 17); B1U-(1, 19); B2U-(1, 25); B3U-(1, 26); HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH EIGENVALUES (EIGV) OF THE MASS WEIGHTED HESSIAN MATRIX AND HARMONIC FREQUENCIES. IRREP LABELS REFER TO SYMMETRY REPRESENTATION ANALYSIS; A AND I INDICATE WHETHER THE MODE IS ACTIVE OR INACTIVE, RESPECTIVELY, FOR IR AND RAMAN; IR INTENSITIES IN BRACKETS. CONVERSION FACTORS FOR FREQUENCIES: 1 CM**(-1) = 0.2194746E+06 HARTREE 1 THZ = 0.2997925E-01 CM**(-1) HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODES EIGV FREQUENCIES IRREP IR INTENS RAMAN (HARTREE**2) (CM**-1) (THZ) (KM/MOL) 1- 1 -0.1474E-09 -2.6647 -0.0799 (B3U) A ( 0.00) I 2- 2 -0.1164E-09 -2.3679 -0.0710 (B2U) A ( 0.00) I 3- 3 -0.5300E-10 -1.5978 -0.0479 (B1U) A ( 0.00) I 4- 4 0.1850E-06 94.4058 2.8302 (B2G) I ( 0.00) A 5- 5 0.2042E-06 99.1761 2.9732 (B3G) I ( 0.00) A 6- 6 0.2688E-06 113.7806 3.4111 (B1U) A ( 0.00) I 7- 7 0.2853E-06 117.2195 3.5142 (AU ) I ( 0.00) I 8- 8 0.2928E-06 118.7551 3.5602 (B3G) I ( 0.00) A 9- 9 0.3399E-06 127.9532 3.8359 (B1G) I ( 0.00) A 10- 10 0.3550E-06 130.7718 3.9204 (B3U) A ( 0.00) I 11- 11 0.3666E-06 132.8795 3.9836 (B2G) I ( 0.00) A 12- 12 0.3681E-06 133.1652 3.9922 (AG ) I ( 0.00) A 13- 13 0.3751E-06 134.4129 4.0296 (B3G) I ( 0.00) A 14- 14 0.5143E-06 157.3905 4.7184 (B2U) A ( 0.00) I 15- 15 0.5416E-06 161.5240 4.8424 (B2G) I ( 0.00) A 16- 16 0.5462E-06 162.1986 4.8626 (AG ) I ( 0.00) A 17- 17 0.5846E-06 167.8058 5.0307 (B3U) A ( 0.00) I 18- 18 0.5968E-06 169.5537 5.0831 (B1G) I ( 0.00) A 19- 19 0.6231E-06 173.2418 5.1937 (B2U) A ( 0.00) I 20- 20 0.6316E-06 174.4224 5.2291 (B3U) A ( 0.00) I 21- 21 0.6390E-06 175.4357 5.2594 (B1U) A ( 0.00) I 22- 22 0.6507E-06 177.0357 5.3074 (B3G) I ( 0.00) A 23- 23 0.7059E-06 184.3933 5.5280 (B3G) I ( 0.00) A 24- 24 0.7146E-06 185.5350 5.5622 (AU ) I ( 0.00) I 25- 25 0.7377E-06 188.5069 5.6513 (B1G) I ( 0.00) A 26- 26 0.7456E-06 189.5125 5.6814 (B2G) I ( 0.00) A 27- 27 0.7628E-06 191.6874 5.7466 (B3U) A ( 0.00) I 28- 28 0.7733E-06 193.0028 5.7861 (B1U) A ( 0.00) I 29- 29 0.7774E-06 193.5166 5.8015 (B2U) A ( 0.00) I 30- 30 0.7942E-06 195.5946 5.8638 (AU ) I ( 0.00) I 31- 31 0.8328E-06 200.2927 6.0046 (B1U) A ( 0.00) I 32- 32 0.8539E-06 202.8034 6.0799 (B2G) I ( 0.00) A 33- 33 0.9424E-06 213.0640 6.3875 (B3G) I ( 0.00) A 34- 34 0.9688E-06 216.0196 6.4761 (AU ) I ( 0.00) I 35- 35 0.1014E-05 221.0290 6.6263 (B2G) I ( 0.00) A 36- 36 0.1236E-05 243.9804 7.3143 (B3G) I ( 0.00) A 37- 37 0.1242E-05 244.6423 7.3342 (AG ) I ( 0.00) A 38- 38 0.1246E-05 244.9633 7.3438 (B3U) A ( 0.00) I 39- 39 0.1253E-05 245.6747 7.3651 (B1G) I ( 0.00) A 40- 40 0.1272E-05 247.5349 7.4209 (B1U) A ( 0.00) I 41- 41 0.1295E-05 249.7646 7.4878 (B1G) I ( 0.00) A 42- 42 0.1325E-05 252.6410 7.5740 (B1U) A ( 0.00) I 43- 43 0.1351E-05 255.0728 7.6469 (B2U) A ( 0.00) I 44- 44 0.1404E-05 260.0582 7.7963 (B2G) I ( 0.00) A 45- 45 0.1465E-05 265.6859 7.9651 (B3G) I ( 0.00) A 46- 46 0.1470E-05 266.1101 7.9778 (AG ) I ( 0.00) A 47- 47 0.1481E-05 267.1075 8.0077 (AU ) I ( 0.00) I 48- 48 0.1486E-05 267.5339 8.0205 (B2U) A ( 0.00) I 49- 49 0.1531E-05 271.5718 8.1415 (B1G) I ( 0.00) A 50- 50 0.1531E-05 271.5913 8.1421 (B3U) A ( 0.00) I 51- 51 0.1724E-05 288.1528 8.6386 (B2G) I ( 0.00) A 52- 52 0.1777E-05 292.5584 8.7707 (B1U) A ( 0.00) I 53- 53 0.1835E-05 297.2705 8.9119 (B1G) I ( 0.00) A 54- 54 0.1840E-05 297.7295 8.9257 (AG ) I ( 0.00) A 55- 55 0.1843E-05 297.9305 8.9317 (B3G) I ( 0.00) A 56- 56 0.1845E-05 298.1540 8.9384 (B2U) A ( 0.00) I 57- 57 0.1848E-05 298.3238 8.9435 (AU ) I ( 0.00) I 58- 58 0.1902E-05 302.6463 9.0731 (B1G) I ( 0.00) A 59- 59 0.1947E-05 306.2413 9.1809 (B3G) I ( 0.00) A 60- 60 0.2054E-05 314.5589 9.4302 (AG ) I ( 0.00) A 61- 61 0.2154E-05 322.1347 9.6574 (AU ) I ( 0.00) I 62- 62 0.2220E-05 326.9807 9.8026 (B2U) A ( 0.00) I 63- 63 0.2261E-05 330.0326 9.8941 (AG ) I ( 0.00) A 64- 64 0.2262E-05 330.1225 9.8968 (B2G) I ( 0.00) A 65- 65 0.2282E-05 331.5545 9.9398 (B3U) A ( 0.00) I 66- 66 0.2407E-05 340.4812 10.2074 (B3U) A ( 0.00) I 67- 67 0.2431E-05 342.1781 10.2582 (B1U) A ( 0.00) I 68- 68 0.2434E-05 342.3809 10.2643 (B1G) I ( 0.00) A 69- 69 0.2670E-05 358.6119 10.7509 (B3U) A ( 0.00) I 70- 70 0.2673E-05 358.8567 10.7583 (B1G) I ( 0.00) A 71- 71 0.2686E-05 359.6766 10.7828 (B2U) A ( 0.00) I 72- 72 0.2736E-05 363.0313 10.8834 (AG ) I ( 0.00) A 73- 73 0.2747E-05 363.7686 10.9055 (B2U) A ( 0.00) I 74- 74 0.2847E-05 370.3269 11.1021 (B1U) A ( 0.00) I 75- 75 0.2849E-05 370.4221 11.1050 (AG ) I ( 0.00) A 76- 76 0.2866E-05 371.5579 11.1390 (AU ) I ( 0.00) I 77- 77 0.2971E-05 378.3199 11.3417 (B3G) I ( 0.00) A 78- 78 0.2994E-05 379.7765 11.3854 (B3U) A ( 0.00) I 79- 79 0.3089E-05 385.7357 11.5641 (B2G) I ( 0.00) A 80- 80 0.3284E-05 397.7195 11.9233 (B2G) I ( 0.00) A 81- 81 0.3407E-05 405.1104 12.1449 (B2U) A ( 0.00) I 82- 82 0.3488E-05 409.8758 12.2878 (B3U) A ( 0.00) I 83- 83 0.3613E-05 417.1618 12.5062 (B2U) A ( 0.00) I 84- 84 0.3738E-05 424.3305 12.7211 (B1G) I ( 0.00) A 85- 85 0.3865E-05 431.4552 12.9347 (B3U) A ( 0.00) I 86- 86 0.3935E-05 435.3946 13.0528 (AG ) I ( 0.00) A 87- 87 0.4194E-05 449.4940 13.4755 (B2U) A ( 0.00) I 88- 88 0.4408E-05 460.7723 13.8136 (B2G) I ( 0.00) A 89- 89 0.4432E-05 462.0409 13.8516 (B1G) I ( 0.00) A 90- 90 0.4502E-05 465.6648 13.9603 (B3G) I ( 0.00) A 91- 91 0.4539E-05 467.5831 14.0178 (AU ) I ( 0.00) I 92- 92 0.4699E-05 475.7624 14.2630 (AU ) I ( 0.00) I 93- 93 0.4753E-05 478.4843 14.3446 (B3G) I ( 0.00) A 94- 94 0.4923E-05 486.9799 14.5993 (B1U) A ( 0.00) I 95- 95 0.4981E-05 489.8360 14.6849 (AG ) I ( 0.00) A 96- 96 0.5085E-05 494.9119 14.8371 (B3G) I ( 0.00) A 97- 97 0.5135E-05 497.3200 14.9093 (B1G) I ( 0.00) A 98- 98 0.5151E-05 498.1088 14.9329 (B1U) A ( 0.00) I 99- 99 0.5155E-05 498.3209 14.9393 (B3U) A ( 0.00) I 100- 100 0.5194E-05 500.1748 14.9949 (B2G) I ( 0.00) A 101- 101 0.5219E-05 501.3866 15.0312 (B3U) A ( 0.00) I 102- 102 0.5384E-05 509.2356 15.2665 (B1U) A ( 0.00) I 103- 103 0.5893E-05 532.7653 15.9719 (B2U) A ( 0.00) I 104- 104 0.6081E-05 541.2014 16.2248 (AU ) I ( 0.00) I 105- 105 0.6421E-05 556.1276 16.6723 (B1G) I ( 0.00) A 106- 106 0.6562E-05 562.2235 16.8550 (AG ) I ( 0.00) A 107- 107 0.6773E-05 571.1942 17.1240 (B2U) A ( 0.00) I 108- 108 0.6786E-05 571.7168 17.1396 (B1U) A ( 0.00) I 109- 109 0.6831E-05 573.6112 17.1964 (B1G) I ( 0.00) A 110- 110 0.6897E-05 576.3712 17.2792 (AU ) I ( 0.00) I 111- 111 0.7008E-05 581.0193 17.4185 (B3U) A ( 0.00) I 112- 112 0.7127E-05 585.9221 17.5655 (AG ) I ( 0.00) A 113- 113 0.7502E-05 601.1202 18.0211 (B3U) A ( 0.00) I 114- 114 0.7540E-05 602.6717 18.0676 (B1G) I ( 0.00) A 115- 115 0.8031E-05 621.9862 18.6467 (AU ) I ( 0.00) I 116- 116 0.8132E-05 625.8584 18.7628 (B1U) A ( 0.00) I 117- 117 0.8266E-05 630.9981 18.9168 (B3G) I ( 0.00) A 118- 118 0.8404E-05 636.2483 19.0742 (AG ) I ( 0.00) A 119- 119 0.9151E-05 663.9417 19.9045 (B3G) I ( 0.00) A 120- 120 0.9372E-05 671.8840 20.1426 (B2G) I ( 0.00) A 121- 121 0.9397E-05 672.8022 20.1701 (B3U) A ( 0.00) I 122- 122 0.9838E-05 688.4036 20.6378 (AG ) I ( 0.00) A 123- 123 0.9895E-05 690.3724 20.6968 (B2U) A ( 0.00) I 124- 124 0.1033E-04 705.3465 21.1458 (B1G) I ( 0.00) A 125- 125 0.1037E-04 706.7811 21.1888 (AU ) I ( 0.00) I 126- 126 0.1052E-04 711.8569 21.3409 (B2U) A ( 0.00) I 127- 127 0.1067E-04 716.9671 21.4941 (B1U) A ( 0.00) I 128- 128 0.1101E-04 728.3854 21.8364 (AG ) I ( 0.00) A 129- 129 0.1128E-04 737.0089 22.0950 (B1G) I ( 0.00) A 130- 130 0.1143E-04 741.9026 22.2417 (AG ) I ( 0.00) A 131- 131 0.1186E-04 755.6839 22.6548 (B3G) I ( 0.00) A 132- 132 0.1198E-04 759.7064 22.7754 (B1G) I ( 0.00) A 133- 133 0.1205E-04 761.9336 22.8422 (B3U) A ( 0.00) I 134- 134 0.1232E-04 770.2159 23.0905 (B2G) I ( 0.00) A 135- 135 0.1258E-04 778.4303 23.3368 (B2U) A ( 0.00) I 136- 136 0.1275E-04 783.8259 23.4985 (B3U) A ( 0.00) I 137- 137 0.1385E-04 816.8635 24.4890 (B2G) I ( 0.00) A 138- 138 0.1487E-04 846.2795 25.3708 (B2U) A ( 0.00) I 139- 139 0.1690E-04 902.1617 27.0461 (B3G) I ( 0.00) A 140- 140 0.1705E-04 906.2879 27.1698 (B2G) I ( 0.00) A 141- 141 0.1715E-04 908.8577 27.2469 (B1U) A ( 0.00) I 142- 142 0.1717E-04 909.3702 27.2622 (B3G) I ( 0.00) A 143- 143 0.1720E-04 910.1619 27.2860 (AU ) I ( 0.00) I 144- 144 0.1738E-04 915.1047 27.4341 (B3U) A ( 0.00) I 145- 145 0.1800E-04 931.1252 27.9144 (AG ) I ( 0.00) A 146- 146 0.1854E-04 945.1382 28.3345 (B1U) A ( 0.00) I 147- 147 0.1927E-04 963.5452 28.8864 (B1G) I ( 0.00) A 148- 148 0.1932E-04 964.7716 28.9231 (B3U) A ( 0.00) I 149- 149 0.1955E-04 970.3805 29.0913 (B2U) A ( 0.00) I 150- 150 0.1984E-04 977.5961 29.3076 (B3G) I ( 0.00) A 151- 151 0.1990E-04 979.1124 29.3531 (B2U) A ( 0.00) I 152- 152 0.2012E-04 984.4347 29.5126 (AU ) I ( 0.00) I 153- 153 0.2026E-04 987.8548 29.6151 (AG ) I ( 0.00) A 154- 154 0.2026E-04 987.8705 29.6156 (B2G) I ( 0.00) A 155- 155 0.2029E-04 988.6330 29.6385 (B1G) I ( 0.00) A 156- 156 0.2138E-04 1014.8141 30.4234 (AG ) I ( 0.00) A 157- 157 0.2140E-04 1015.1952 30.4348 (B2G) I ( 0.00) A 158- 158 0.2140E-04 1015.2143 30.4354 (B3U) A ( 0.00) I 159- 159 0.2181E-04 1025.0226 30.7294 (B1U) A ( 0.00) I 160- 160 0.2228E-04 1035.9359 31.0566 (B1G) I ( 0.00) A 161- 161 0.2280E-04 1047.9539 31.4169 (B2U) A ( 0.00) I 162- 162 0.2383E-04 1071.3151 32.1172 (AU ) I ( 0.00) I 163- 163 0.2646E-04 1128.9554 33.8452 (AG ) I ( 0.00) A 164- 164 0.2654E-04 1130.7386 33.8987 (B1G) I ( 0.00) A 165- 165 0.2744E-04 1149.6359 34.4652 (B3U) A ( 0.00) I 166- 166 0.2777E-04 1156.6356 34.6751 (B2U) A ( 0.00) I 167- 167 0.2842E-04 1170.0097 35.0760 (B3U) A ( 0.00) I 168- 168 0.2869E-04 1175.5552 35.2423 (B2U) A ( 0.00) I 169- 169 0.2872E-04 1176.1336 35.2596 (B1G) I ( 0.00) A 170- 170 0.2875E-04 1176.7623 35.2784 (AG ) I ( 0.00) A 171- 171 0.2945E-04 1190.9563 35.7040 (B3U) A ( 0.00) I 172- 172 0.2964E-04 1194.9448 35.8235 (B2U) A ( 0.00) I 173- 173 0.3039E-04 1209.8635 36.2708 (AG ) I ( 0.00) A 174- 174 0.3053E-04 1212.6108 36.3532 (B1G) I ( 0.00) A HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH VIBRATIONAL ANALYSIS: 1) EACH PAIR OF BONDED ATOMS (I.E. WITHIN THEIR VAN DER WAALS DISTANCE) A AND B IS EXAMINED TO SEE IF THERE IS A LARGE RELATIVE MOTION BETWEEN THEM. 2) IF SO, THE AB MOTION IS DECOMPOSED IN THREE COMPONENTS: ALONG A-B(LONG), ON THE PLANE CONTAING A THIRD ATOM C (ANG) AND OUT OF THE PLANE (OUT). LONG+ANG+OUT=1. 3) THE MODES ARE CLASSIFIED SO AS: LONG > 0.85 -> STRETCHING (S); ANG > 0.85 -> BENDING (B); OTHERWISE -> OTHER (O). TYPE (?) MEANS THE MODE IS LIKELY TO BE ROTATIONAL. THE POTENTIAL ENERGY CONTRIBUTION (PEC) IS IN KJ/MOL. HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODE FRQ(CM**-1) IRREP TYP A B LONG C ANG PEC 1 -2.6647 (B3U) 2 -2.3679 (B2U) 3 -1.5978 (B1U) 4 94.4058 (B2G) (?) 5 AL 1 MG(0.0) 6 AL(1.0) 0.0 (?) 6 AL 1 MG(0.0) 5 AL(1.0) 0.0 (?) 5 AL 2 MG(0.0) 6 AL(1.0) 0.0 (?) 6 AL 2 MG(0.0) 5 AL(1.0) 0.0 (?) 7 AL 3 MG(0.0) 8 AL(1.0) 0.0 (?) 8 AL 3 MG(0.0) 7 AL(1.0) 0.0 (?) 7 AL 4 MG(0.0) 8 AL(1.0) 0.0 (?) 8 AL 4 MG(0.0) 7 AL(1.0) 0.0 (?) 48 O 9 AL(0.0) 33 O (0.7) 0.0 (?) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (?) 50 O 11 AL(0.0) 31 O (0.7) 0.0 (?) 49 O 12 AL(0.0) 32 O (0.7) 0.0 5 99.1761 (B3G) (?) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (?) 52 O 16 SI(0.0) 26 O (0.7) 0.0 (?) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (?) 54 O 18 SI(0.0) 24 O (0.7) 0.0 (?) 55 O 19 SI(0.0) 42 O (0.7) 0.0 (?) 56 O 20 SI(0.0) 41 O (0.7) 0.0 (?) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (?) 58 O 22 SI(0.0) 39 O (0.7) 0.0 6 113.7806 (B1U) (O) 32 O 1 MG(0.0) 39 O (0.5) 0.0 (O) 34 O 1 MG(0.0) 41 O (0.5) 0.0 (O) 31 O 2 MG(0.0) 40 O (0.5) 0.0 (O) 33 O 2 MG(0.0) 42 O (0.5) 0.0 (O) 36 O 3 MG(0.0) 43 O (0.5) 0.0 (O) 38 O 3 MG(0.0) 45 O (0.5) 0.0 (O) 35 O 4 MG(0.0) 44 O (0.5) 0.0 (O) 37 O 4 MG(0.0) 46 O (0.5) 0.0 (O) 48 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 50 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 7 117.2195 (AU ) (O) 55 O 19 SI(0.0) 42 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 41 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 39 O (0.7) 0.0 8 118.7551 (B3G) (O) 55 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 56 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 57 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 58 O 18 SI(0.0) 24 O (0.7) 0.0 9 127.9532 (B1G) (B) 15 SI 55 O (0.0) 19 SI(1.0) 0.0 (B) 16 SI 56 O (0.0) 20 SI(1.0) 0.0 (B) 17 SI 57 O (0.0) 21 SI(1.0) 0.0 (B) 18 SI 58 O (0.0) 22 SI(1.0) 0.0 (B) 19 SI 55 O (0.0) 15 SI(1.0) 0.0 (B) 20 SI 56 O (0.0) 16 SI(1.0) 0.0 (B) 21 SI 57 O (0.0) 17 SI(1.0) 0.0 (B) 22 SI 58 O (0.0) 18 SI(1.0) 0.0 10 130.7718 (B3U) (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (B) 47 O 10 AL(0.0) 52 O (1.0) 0.0 (B) 11 AL 50 O (0.0) 22 SI(1.0) 0.0 (B) 12 AL 49 O (0.0) 21 SI(1.0) 0.0 11 132.8795 (B2G) (B) 32 O 1 MG(0.0) 39 O (1.0) 0.0 (B) 34 O 1 MG(0.0) 41 O (1.0) 0.0 (B) 31 O 2 MG(0.0) 40 O (1.0) 0.0 (B) 33 O 2 MG(0.0) 42 O (1.0) 0.0 (B) 36 O 3 MG(0.0) 43 O (1.0) 0.0 (B) 38 O 3 MG(0.0) 45 O (1.0) 0.0 (B) 35 O 4 MG(0.0) 44 O (1.0) 0.0 (B) 37 O 4 MG(0.0) 46 O (1.0) 0.0 (B) 33 O 9 AL(0.0) 38 O (1.0) 0.0 (B) 38 O 9 AL(0.0) 33 O (1.0) 0.0 (B) 34 O 10 AL(0.0) 37 O (1.0) 0.0 (B) 37 O 10 AL(0.0) 34 O (1.0) 0.0 (B) 31 O 11 AL(0.0) 36 O (1.0) 0.0 (B) 36 O 11 AL(0.0) 31 O (1.0) 0.0 (B) 32 O 12 AL(0.0) 35 O (1.0) 0.0 (B) 35 O 12 AL(0.0) 32 O (1.0) 0.0 (O) 31 O 13 SI(0.0) 34 O (0.7) 0.0 (O) 32 O 13 SI(0.0) 33 O (0.7) 0.0 (O) 33 O 13 SI(0.0) 32 O (0.7) 0.0 (O) 34 O 13 SI(0.0) 31 O (0.7) 0.0 (O) 35 O 14 SI(0.0) 38 O (0.7) 0.0 (O) 36 O 14 SI(0.0) 37 O (0.7) 0.0 (O) 37 O 14 SI(0.0) 36 O (0.7) 0.0 (O) 38 O 14 SI(0.0) 35 O (0.7) 0.0 12 133.1652 (AG ) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 53 O 11 AL(0.0) 50 O (1.0) 0.0 (B) 54 O 12 AL(0.0) 49 O (1.0) 0.0 13 134.4129 (B3G) (B) 23 O 1 MG(0.0) 32 O (0.9) 0.0 (B) 25 O 1 MG(0.0) 34 O (0.9) 0.0 (B) 24 O 2 MG(0.0) 31 O (0.9) 0.0 (B) 26 O 2 MG(0.0) 33 O (0.9) 0.0 (B) 27 O 3 MG(0.0) 36 O (0.9) 0.0 (B) 29 O 3 MG(0.0) 38 O (0.9) 0.0 (B) 28 O 4 MG(0.0) 35 O (0.9) 0.0 (B) 30 O 4 MG(0.0) 37 O (0.9) 0.0 (O) 25 O 5 AL(0.0) 40 O (0.8) 0.0 (O) 26 O 5 AL(0.0) 39 O (0.8) 0.0 (O) 23 O 6 AL(0.0) 42 O (0.8) 0.0 (O) 24 O 6 AL(0.0) 41 O (0.8) 0.0 (O) 29 O 7 AL(0.0) 44 O (0.8) 0.0 (O) 30 O 7 AL(0.0) 43 O (0.8) 0.0 (O) 27 O 8 AL(0.0) 46 O (0.8) 0.0 (O) 28 O 8 AL(0.0) 45 O (0.8) 0.0 (B) 42 O 19 SI(0.0) 45 O (1.0) 0.0 (B) 45 O 19 SI(0.0) 42 O (1.0) 0.0 (O) 47 O 19 SI(0.0) 42 O (0.8) -0.1 (B) 41 O 20 SI(0.0) 46 O (1.0) 0.0 (B) 46 O 20 SI(0.0) 41 O (1.0) 0.0 (O) 48 O 20 SI(0.0) 41 O (0.8) 0.0 (B) 40 O 21 SI(0.0) 43 O (1.0) -0.1 (B) 43 O 21 SI(0.0) 40 O (1.0) 0.0 (O) 49 O 21 SI(0.0) 40 O (0.8) 0.0 (B) 39 O 22 SI(0.0) 44 O (1.0) 0.0 (B) 44 O 22 SI(0.0) 39 O (1.0) 0.0 (O) 50 O 22 SI(0.0) 39 O (0.8) 0.0 14 157.3905 (B2U) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 53 O 11 AL(0.0) 50 O (1.0) 0.0 (B) 54 O 12 AL(0.0) 49 O (1.0) 0.0 15 161.5240 (B2G) (O) 48 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 50 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 (B) 42 O 19 SI(0.0) 47 O (1.0) 0.0 (B) 45 O 19 SI(0.0) 47 O (1.0) 0.0 (B) 41 O 20 SI(0.0) 48 O (1.0) 0.0 (B) 46 O 20 SI(0.0) 48 O (1.0) 0.0 (B) 40 O 21 SI(0.0) 49 O (1.0) 0.0 (B) 43 O 21 SI(0.0) 49 O (1.0) 0.0 (B) 39 O 22 SI(0.0) 50 O (1.0) 0.0 (B) 44 O 22 SI(0.0) 50 O (1.0) 0.0 16 162.1986 (AG ) (B) 15 SI 55 O (0.0) 19 SI(1.0) 0.0 (B) 16 SI 56 O (0.0) 20 SI(1.0) 0.0 (B) 17 SI 57 O (0.0) 21 SI(1.0) 0.0 (B) 18 SI 58 O (0.0) 22 SI(1.0) 0.0 (B) 19 SI 55 O (0.0) 15 SI(1.0) 0.0 (B) 20 SI 56 O (0.0) 16 SI(1.0) 0.0 (B) 21 SI 57 O (0.0) 17 SI(1.0) 0.0 (B) 22 SI 58 O (0.0) 18 SI(1.0) 0.0 17 167.8058 (B3U) (B) 39 O 1 MG(0.1) 23 O (0.9) 0.0 (B) 41 O 1 MG(0.1) 25 O (0.9) 0.0 (B) 40 O 2 MG(0.1) 24 O (0.9) 0.0 (B) 42 O 2 MG(0.1) 26 O (0.9) 0.0 (B) 43 O 3 MG(0.1) 27 O (0.9) 0.0 (B) 45 O 3 MG(0.1) 29 O (0.9) 0.0 (B) 44 O 4 MG(0.1) 28 O (0.9) 0.0 (B) 46 O 4 MG(0.1) 30 O (0.9) 0.0 (B) 15 SI 55 O (0.0) 19 SI(1.0) 0.0 (B) 16 SI 56 O (0.0) 20 SI(1.0) 0.0 (B) 17 SI 57 O (0.0) 21 SI(1.0) 0.0 (B) 18 SI 58 O (0.0) 22 SI(1.0) 0.0 18 169.5537 (B1G) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 53 O 11 AL(0.0) 50 O (1.0) 0.0 (B) 54 O 12 AL(0.0) 49 O (1.0) 0.0 19 173.2418 (B2U) (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (B) 47 O 10 AL(0.0) 52 O (1.0) 0.0 (B) 11 AL 50 O (0.0) 22 SI(1.0) 0.0 (B) 12 AL 49 O (0.0) 21 SI(1.0) 0.0 20 174.4224 (B3U) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 53 O 11 AL(0.0) 50 O (1.0) 0.0 (B) 54 O 12 AL(0.0) 49 O (1.0) 0.0 21 175.4357 (B1U) (O) 55 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 56 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 57 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 58 O 18 SI(0.0) 24 O (0.7) 0.0 (O) 55 O 19 SI(0.0) 42 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 41 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 39 O (0.7) 0.0 22 177.0357 (B3G) (B) 1 MG 5 AL(0.0) 40 O (1.0) 0.0 (B) 1 MG 6 AL(0.0) 42 O (1.0) 0.0 (B) 2 MG 5 AL(0.0) 39 O (1.0) 0.0 (B) 2 MG 6 AL(0.0) 41 O (1.0) 0.0 (B) 3 MG 7 AL(0.0) 44 O (1.0) 0.0 (B) 3 MG 8 AL(0.0) 46 O (1.0) 0.0 (B) 4 MG 7 AL(0.0) 43 O (1.0) 0.0 (B) 4 MG 8 AL(0.0) 45 O (1.0) 0.0 23 184.3933 (B3G) (O) 1 MG 5 AL(0.0) 26 O (0.8) 0.0 (O) 1 MG 6 AL(0.0) 24 O (0.8) 0.0 (O) 2 MG 5 AL(0.0) 25 O (0.8) 0.0 (O) 2 MG 6 AL(0.0) 23 O (0.8) 0.0 (O) 3 MG 7 AL(0.0) 30 O (0.8) 0.0 (O) 3 MG 8 AL(0.0) 28 O (0.8) 0.0 (O) 4 MG 7 AL(0.0) 29 O (0.8) 0.0 (O) 4 MG 8 AL(0.0) 27 O (0.8) 0.0 (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 (O) 55 O 19 SI(0.0) 42 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 41 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 39 O (0.7) 0.0 24 185.5350 (AU ) (O) 51 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 52 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 53 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 54 O 12 AL(0.0) 32 O (0.7) 0.0 25 188.5069 (B1G) (O) 1 MG 5 AL(0.0) 26 O (0.6) 0.0 (O) 1 MG 6 AL(0.0) 24 O (0.6) 0.0 (O) 2 MG 5 AL(0.0) 25 O (0.6) 0.0 (O) 2 MG 6 AL(0.0) 23 O (0.6) 0.0 (O) 3 MG 7 AL(0.0) 30 O (0.6) 0.0 (O) 3 MG 8 AL(0.0) 28 O (0.6) 0.0 (O) 4 MG 7 AL(0.0) 29 O (0.6) 0.0 (O) 4 MG 8 AL(0.0) 27 O (0.6) 0.0 26 189.5125 (B2G) (O) 55 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 56 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 57 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 58 O 18 SI(0.0) 24 O (0.7) 0.0 (O) 55 O 19 SI(0.0) 42 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 41 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 39 O (0.7) 0.0 27 191.6874 (B3U) (B) 32 O 1 MG(0.1) 6 AL(0.8) 0.0 (B) 34 O 1 MG(0.1) 5 AL(0.8) 0.0 (B) 31 O 2 MG(0.1) 6 AL(0.8) 0.0 (B) 33 O 2 MG(0.1) 5 AL(0.8) 0.0 (B) 36 O 3 MG(0.1) 8 AL(0.8) 0.0 (B) 38 O 3 MG(0.1) 7 AL(0.8) 0.0 (B) 35 O 4 MG(0.1) 8 AL(0.8) 0.0 (B) 37 O 4 MG(0.1) 7 AL(0.8) 0.0 28 193.0028 (B1U) (O) 47 O 19 SI(0.0) 42 O (0.8) -0.1 (O) 48 O 20 SI(0.0) 41 O (0.8) 0.0 (O) 49 O 21 SI(0.0) 40 O (0.8) -0.1 (O) 50 O 22 SI(0.0) 39 O (0.8) 0.0 29 193.5166 (B2U) (B) 5 AL 1 MG(0.0) 6 AL(1.0) 0.0 (B) 6 AL 1 MG(0.0) 5 AL(1.0) 0.0 (B) 5 AL 2 MG(0.0) 6 AL(1.0) 0.0 (B) 6 AL 2 MG(0.0) 5 AL(1.0) 0.0 (B) 7 AL 3 MG(0.0) 8 AL(1.0) 0.0 (B) 8 AL 3 MG(0.0) 7 AL(1.0) 0.0 (B) 7 AL 4 MG(0.0) 8 AL(1.0) 0.0 (B) 8 AL 4 MG(0.0) 7 AL(1.0) 0.0 30 195.5946 (AU ) (O) 55 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 56 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 57 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 58 O 18 SI(0.0) 24 O (0.7) 0.0 31 200.2927 (B1U) (O) 51 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 52 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 53 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 54 O 12 AL(0.0) 32 O (0.7) 0.0 32 202.8034 (B2G) (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 33 213.0640 (B3G) (O) 48 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 51 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 52 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 50 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 53 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 (O) 54 O 12 AL(0.0) 32 O (0.7) 0.0 34 216.0196 (AU ) (O) 55 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 56 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 57 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 58 O 18 SI(0.0) 24 O (0.7) 0.0 (O) 47 O 19 SI(0.0) 42 O (0.8) -0.1 (O) 48 O 20 SI(0.0) 41 O (0.8) 0.0 (O) 49 O 21 SI(0.0) 40 O (0.8) -0.1 (O) 50 O 22 SI(0.0) 39 O (0.8) 0.0 35 221.0290 (B2G) (B) 39 O 1 MG(0.0) 23 O (0.9) 0.0 (B) 41 O 1 MG(0.0) 25 O (0.9) 0.0 (B) 40 O 2 MG(0.0) 24 O (0.9) -0.1 (B) 42 O 2 MG(0.0) 26 O (0.9) 0.0 (B) 43 O 3 MG(0.0) 27 O (0.9) 0.0 (B) 45 O 3 MG(0.0) 29 O (0.9) 0.0 (B) 44 O 4 MG(0.0) 28 O (0.9) 0.0 (B) 46 O 4 MG(0.0) 30 O (0.9) 0.0 (O) 39 O 5 AL(0.0) 40 O (0.7) 0.0 (O) 40 O 5 AL(0.0) 39 O (0.7) 0.0 (O) 41 O 6 AL(0.0) 42 O (0.7) 0.0 (O) 42 O 6 AL(0.0) 41 O (0.7) 0.0 (O) 43 O 7 AL(0.0) 44 O (0.7) 0.1 (O) 44 O 7 AL(0.0) 43 O (0.7) -0.1 (O) 45 O 8 AL(0.0) 46 O (0.7) 0.0 (O) 46 O 8 AL(0.0) 45 O (0.7) 0.0 36 243.9804 (B3G) (B) 32 O 1 MG(0.0) 41 O (1.0) 0.0 (B) 34 O 1 MG(0.0) 39 O (1.0) 0.0 (B) 31 O 2 MG(0.0) 42 O (1.0) 0.0 (B) 33 O 2 MG(0.0) 40 O (1.0) 0.0 (B) 36 O 3 MG(0.0) 45 O (1.0) 0.0 (B) 38 O 3 MG(0.0) 43 O (1.0) 0.0 (B) 35 O 4 MG(0.0) 46 O (1.0) 0.0 (B) 37 O 4 MG(0.0) 44 O (1.0) 0.0 (O) 51 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 52 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 53 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 54 O 12 AL(0.0) 32 O (0.7) 0.0 37 244.6423 (AG ) (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (B) 47 O 10 AL(0.0) 52 O (1.0) 0.0 (B) 11 AL 50 O (0.0) 22 SI(1.0) 0.0 (B) 12 AL 49 O (0.0) 21 SI(1.0) 0.0 38 244.9633 (B3U) (O) 1 MG 5 AL(0.0) 26 O (0.6) 0.0 (O) 1 MG 6 AL(0.0) 24 O (0.6) 0.0 (O) 1 MG 23 O (0.2) 17 SI(0.5) 0.0 (O) 1 MG 25 O (0.2) 15 SI(0.5) 0.0 (O) 2 MG 5 AL(0.0) 25 O (0.6) 0.0 (O) 2 MG 6 AL(0.0) 23 O (0.6) 0.0 (O) 2 MG 24 O (0.2) 18 SI(0.5) 0.0 (O) 2 MG 26 O (0.2) 16 SI(0.5) 0.0 (O) 3 MG 7 AL(0.0) 30 O (0.6) 0.0 (O) 3 MG 8 AL(0.0) 28 O (0.6) 0.0 (O) 3 MG 27 O (0.2) 18 SI(0.5) 0.0 (O) 3 MG 29 O (0.2) 16 SI(0.5) 0.0 (O) 4 MG 7 AL(0.0) 29 O (0.6) 0.0 (O) 4 MG 8 AL(0.0) 27 O (0.6) 0.0 (O) 4 MG 28 O (0.2) 17 SI(0.5) 0.0 (O) 4 MG 30 O (0.2) 15 SI(0.5) 0.0 39 245.6747 (B1G) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 53 O 11 AL(0.0) 50 O (1.0) 0.0 (B) 54 O 12 AL(0.0) 49 O (1.0) 0.0 40 247.5349 (B1U) (O) 1 MG 5 AL(0.0) 25 O (0.6) -0.1 (O) 6 AL 1 MG(0.0) 23 O (0.6) 0.0 (O) 1 MG 39 O (0.1) 22 SI(0.4) -0.1 (O) 1 MG 41 O (0.1) 20 SI(0.4) 0.0 (O) 2 MG 5 AL(0.0) 26 O (0.6) 0.0 (O) 6 AL 2 MG(0.0) 24 O (0.6) 0.0 (O) 2 MG 40 O (0.1) 21 SI(0.4) -0.2 (O) 2 MG 42 O (0.1) 19 SI(0.4) -0.1 (O) 7 AL 3 MG(0.0) 29 O (0.6) 0.0 (O) 8 AL 3 MG(0.0) 27 O (0.6) 0.0 (O) 3 MG 43 O (0.1) 21 SI(0.4) -0.1 (O) 3 MG 45 O (0.1) 19 SI(0.4) 0.0 (O) 7 AL 4 MG(0.0) 30 O (0.6) 0.0 (O) 8 AL 4 MG(0.0) 28 O (0.6) 0.0 (O) 4 MG 44 O (0.1) 22 SI(0.4) 0.0 (O) 4 MG 46 O (0.1) 20 SI(0.4) 0.0 41 249.7646 (B1G) (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (B) 47 O 10 AL(0.0) 52 O (1.0) 0.0 (B) 11 AL 50 O (0.0) 22 SI(1.0) 0.0 (B) 12 AL 49 O (0.0) 21 SI(1.0) 0.0 42 252.6410 (B1U) (B) 23 O 1 MG(0.1) 32 O (0.8) 0.0 (B) 25 O 1 MG(0.1) 34 O (0.8) 0.0 (B) 24 O 2 MG(0.1) 31 O (0.8) 0.0 (B) 26 O 2 MG(0.1) 33 O (0.8) 0.0 (B) 27 O 3 MG(0.1) 36 O (0.8) 0.0 (B) 29 O 3 MG(0.1) 38 O (0.8) 0.0 (B) 28 O 4 MG(0.1) 35 O (0.8) 0.0 (B) 30 O 4 MG(0.1) 37 O (0.8) 0.0 43 255.0728 (B2U) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 53 O 11 AL(0.0) 50 O (1.0) 0.0 (B) 54 O 12 AL(0.0) 49 O (1.0) 0.0 44 260.0582 (B2G) (B) 23 O 1 MG(0.0) 32 O (0.9) 0.0 (B) 25 O 1 MG(0.0) 34 O (0.9) 0.0 (B) 24 O 2 MG(0.0) 31 O (0.9) 0.0 (B) 26 O 2 MG(0.0) 33 O (0.9) 0.0 (B) 27 O 3 MG(0.0) 36 O (0.9) 0.0 (B) 29 O 3 MG(0.0) 38 O (0.9) 0.0 (B) 28 O 4 MG(0.0) 35 O (0.9) 0.0 (B) 30 O 4 MG(0.0) 37 O (0.9) 0.0 (O) 25 O 5 AL(0.0) 40 O (0.7) 0.0 (O) 26 O 5 AL(0.0) 39 O (0.7) 0.0 (O) 23 O 6 AL(0.0) 42 O (0.7) 0.0 (O) 24 O 6 AL(0.0) 41 O (0.7) 0.0 (O) 29 O 7 AL(0.0) 44 O (0.7) 0.0 (O) 30 O 7 AL(0.0) 43 O (0.7) 0.0 (O) 27 O 8 AL(0.0) 46 O (0.7) 0.0 (O) 28 O 8 AL(0.0) 45 O (0.7) 0.0 45 265.6859 (B3G) (B) 39 O 1 MG(0.0) 23 O (0.9) 0.0 (B) 41 O 1 MG(0.0) 25 O (0.9) 0.0 (B) 40 O 2 MG(0.0) 24 O (0.9) -0.1 (B) 42 O 2 MG(0.0) 26 O (0.9) 0.0 (B) 43 O 3 MG(0.0) 27 O (0.9) 0.0 (B) 45 O 3 MG(0.0) 29 O (0.9) 0.0 (B) 44 O 4 MG(0.0) 28 O (0.9) 0.0 (B) 46 O 4 MG(0.0) 30 O (0.9) 0.0 46 266.1101 (AG ) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 53 O 11 AL(0.0) 50 O (1.0) 0.0 (B) 54 O 12 AL(0.0) 49 O (1.0) 0.0 47 267.1075 (AU ) (B) 23 O 1 MG(0.0) 32 O (0.9) 0.0 (B) 25 O 1 MG(0.0) 34 O (0.9) 0.0 (B) 24 O 2 MG(0.0) 31 O (0.9) 0.0 (B) 26 O 2 MG(0.0) 33 O (0.9) 0.0 (B) 27 O 3 MG(0.0) 36 O (0.9) 0.0 (B) 29 O 3 MG(0.0) 38 O (0.9) 0.0 (B) 28 O 4 MG(0.0) 35 O (0.9) 0.0 (B) 30 O 4 MG(0.0) 37 O (0.9) 0.0 (O) 39 O 5 AL(0.0) 40 O (0.8) 0.0 (O) 40 O 5 AL(0.0) 39 O (0.8) 0.0 (O) 41 O 6 AL(0.0) 42 O (0.8) 0.0 (O) 42 O 6 AL(0.0) 41 O (0.8) 0.0 (O) 43 O 7 AL(0.0) 44 O (0.8) 0.0 (O) 44 O 7 AL(0.0) 43 O (0.8) 0.0 (O) 45 O 8 AL(0.0) 46 O (0.8) 0.0 (O) 46 O 8 AL(0.0) 45 O (0.8) 0.0 48 267.5339 (B2U) (B) 32 O 1 MG(0.0) 39 O (1.0) 0.0 (B) 34 O 1 MG(0.0) 41 O (1.0) 0.0 (B) 31 O 2 MG(0.0) 40 O (1.0) 0.0 (B) 33 O 2 MG(0.0) 42 O (1.0) 0.0 (B) 36 O 3 MG(0.0) 43 O (1.0) 0.0 (B) 38 O 3 MG(0.0) 45 O (1.0) 0.0 (B) 35 O 4 MG(0.0) 44 O (1.0) 0.0 (B) 37 O 4 MG(0.0) 46 O (1.0) 0.0 (B) 31 O 13 SI(0.0) 34 O (0.9) 0.0 (B) 32 O 13 SI(0.0) 33 O (0.9) 0.0 (B) 33 O 13 SI(0.0) 32 O (0.9) 0.0 (B) 34 O 13 SI(0.0) 31 O (0.9) 0.0 (B) 35 O 14 SI(0.0) 38 O (0.9) 0.0 (B) 36 O 14 SI(0.0) 37 O (0.9) 0.0 (B) 37 O 14 SI(0.0) 36 O (0.9) 0.0 (B) 38 O 14 SI(0.0) 35 O (0.9) 0.0 49 271.5718 (B1G) (B) 23 O 1 MG(0.4) 32 O (0.6) 0.0 (B) 25 O 1 MG(0.4) 34 O (0.6) 0.0 (B) 24 O 2 MG(0.4) 31 O (0.6) 0.0 (B) 26 O 2 MG(0.4) 33 O (0.6) 0.0 (B) 27 O 3 MG(0.4) 36 O (0.6) 0.0 (B) 29 O 3 MG(0.4) 38 O (0.6) 0.0 (B) 28 O 4 MG(0.4) 35 O (0.6) 0.0 (B) 30 O 4 MG(0.4) 37 O (0.6) 0.0 50 271.5913 (B3U) (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (B) 47 O 10 AL(0.0) 52 O (1.0) 0.0 (B) 11 AL 50 O (0.0) 22 SI(1.0) 0.0 (B) 12 AL 49 O (0.0) 21 SI(1.0) 0.0 51 288.1528 (B2G) (B) 5 AL 1 MG(0.0) 6 AL(1.0) 0.0 (B) 6 AL 1 MG(0.0) 5 AL(1.0) 0.0 (B) 5 AL 2 MG(0.0) 6 AL(1.0) 0.0 (B) 6 AL 2 MG(0.0) 5 AL(1.0) 0.0 (B) 7 AL 3 MG(0.0) 8 AL(1.0) 0.0 (B) 8 AL 3 MG(0.0) 7 AL(1.0) 0.0 (B) 7 AL 4 MG(0.0) 8 AL(1.0) 0.0 (B) 8 AL 4 MG(0.0) 7 AL(1.0) 0.0 52 292.5584 (B1U) (S) 5 AL 1 MG(0.7) 6 AL(0.3) 0.0 (S) 6 AL 1 MG(0.7) 5 AL(0.3) 0.0 (B) 23 O 1 MG(0.2) 39 O (0.7) 0.0 (B) 25 O 1 MG(0.2) 41 O (0.7) 0.0 (S) 5 AL 2 MG(0.7) 6 AL(0.3) 0.0 (S) 6 AL 2 MG(0.7) 5 AL(0.3) 0.0 (B) 24 O 2 MG(0.2) 40 O (0.7) 0.0 (B) 26 O 2 MG(0.2) 42 O (0.7) 0.0 (S) 7 AL 3 MG(0.7) 8 AL(0.3) 0.0 (S) 8 AL 3 MG(0.7) 7 AL(0.3) 0.0 (B) 27 O 3 MG(0.2) 43 O (0.7) 0.0 (B) 29 O 3 MG(0.2) 45 O (0.7) 0.0 (S) 7 AL 4 MG(0.7) 8 AL(0.3) 0.0 (S) 8 AL 4 MG(0.7) 7 AL(0.3) 0.0 (B) 28 O 4 MG(0.2) 44 O (0.7) 0.0 (B) 30 O 4 MG(0.2) 46 O (0.7) 0.0 53 297.2705 (B1G) (B) 15 SI 55 O (0.0) 19 SI(1.0) 0.0 (B) 16 SI 56 O (0.0) 20 SI(1.0) 0.0 (B) 17 SI 57 O (0.0) 21 SI(1.0) 0.0 (B) 18 SI 58 O (0.0) 22 SI(1.0) 0.0 (B) 19 SI 55 O (0.0) 15 SI(1.0) 0.0 (B) 20 SI 56 O (0.0) 16 SI(1.0) 0.0 (B) 21 SI 57 O (0.0) 17 SI(1.0) 0.0 (B) 22 SI 58 O (0.0) 18 SI(1.0) 0.0 54 297.7295 (AG ) (B) 51 O 15 SI(0.0) 55 O (1.0) 0.0 (B) 16 SI 52 O (0.0) 10 AL(1.0) 0.0 (B) 53 O 17 SI(0.0) 57 O (1.0) 0.0 (B) 54 O 18 SI(0.0) 58 O (1.0) 0.0 55 297.9305 (B3G) (B) 5 AL 1 MG(0.0) 39 O (1.0) -0.1 (B) 6 AL 1 MG(0.0) 41 O (1.0) 0.0 (O) 1 MG 23 O (0.1) 17 SI(0.6) 0.0 (O) 1 MG 25 O (0.1) 15 SI(0.6) 0.0 (O) 32 O 1 MG(0.3) 39 O (0.4) 0.0 (O) 34 O 1 MG(0.3) 41 O (0.4) 0.0 (O) 1 MG 39 O (0.4) 22 SI(0.4) 0.0 (O) 1 MG 41 O (0.4) 20 SI(0.4) 0.0 (B) 5 AL 2 MG(0.0) 40 O (1.0) 0.0 (B) 6 AL 2 MG(0.0) 42 O (1.0) 0.0 (O) 2 MG 24 O (0.1) 18 SI(0.6) 0.0 (O) 2 MG 26 O (0.1) 16 SI(0.6) 0.0 (O) 31 O 2 MG(0.3) 40 O (0.4) 0.0 (O) 33 O 2 MG(0.3) 42 O (0.4) 0.0 (O) 2 MG 40 O (0.4) 21 SI(0.4) -0.1 (O) 2 MG 42 O (0.4) 19 SI(0.4) 0.0 (B) 7 AL 3 MG(0.0) 43 O (1.0) 0.0 (B) 8 AL 3 MG(0.0) 45 O (1.0) 0.0 (O) 3 MG 27 O (0.1) 18 SI(0.6) 0.0 (O) 3 MG 29 O (0.1) 16 SI(0.6) 0.0 (O) 36 O 3 MG(0.3) 43 O (0.4) 0.0 (O) 38 O 3 MG(0.3) 45 O (0.4) 0.0 (O) 3 MG 43 O (0.4) 21 SI(0.4) -0.1 (O) 3 MG 45 O (0.4) 19 SI(0.4) 0.0 (B) 7 AL 4 MG(0.0) 44 O (1.0) 0.0 (B) 8 AL 4 MG(0.0) 46 O (1.0) 0.0 (O) 4 MG 28 O (0.1) 17 SI(0.6) 0.0 (O) 4 MG 30 O (0.1) 15 SI(0.6) 0.0 (O) 35 O 4 MG(0.3) 44 O (0.4) 0.0 (O) 37 O 4 MG(0.3) 46 O (0.4) 0.0 (O) 4 MG 44 O (0.4) 22 SI(0.4) 0.0 (O) 4 MG 46 O (0.4) 20 SI(0.4) 0.0 56 298.1540 (B2U) (B) 33 O 9 AL(0.0) 38 O (1.0) 0.0 (B) 38 O 9 AL(0.0) 33 O (1.0) 0.0 (B) 34 O 10 AL(0.0) 37 O (1.0) 0.0 (B) 37 O 10 AL(0.0) 34 O (1.0) 0.0 (B) 31 O 11 AL(0.0) 36 O (1.0) 0.0 (B) 36 O 11 AL(0.0) 31 O (1.0) 0.0 (B) 32 O 12 AL(0.0) 35 O (1.0) 0.0 (B) 35 O 12 AL(0.0) 32 O (1.0) 0.0 (B) 51 O 15 SI(0.0) 55 O (1.0) 0.0 (B) 16 SI 52 O (0.0) 10 AL(1.0) 0.0 (B) 53 O 17 SI(0.0) 57 O (1.0) 0.0 (B) 54 O 18 SI(0.0) 58 O (1.0) 0.0 57 298.3238 (AU ) (B) 32 O 1 MG(0.0) 39 O (0.9) 0.0 (B) 34 O 1 MG(0.0) 41 O (0.9) 0.0 (B) 31 O 2 MG(0.0) 40 O (0.9) 0.0 (B) 33 O 2 MG(0.0) 42 O (0.9) 0.0 (B) 36 O 3 MG(0.0) 43 O (0.9) 0.0 (B) 38 O 3 MG(0.0) 45 O (0.9) 0.0 (B) 35 O 4 MG(0.0) 44 O (0.9) 0.0 (B) 37 O 4 MG(0.0) 46 O (0.9) 0.0 (O) 31 O 13 SI(0.0) 32 O (0.7) 0.0 (O) 32 O 13 SI(0.0) 31 O (0.7) 0.0 (O) 33 O 13 SI(0.0) 34 O (0.7) 0.0 (O) 34 O 13 SI(0.0) 33 O (0.7) 0.0 (O) 35 O 14 SI(0.0) 36 O (0.7) 0.0 (O) 36 O 14 SI(0.0) 35 O (0.7) 0.0 (O) 37 O 14 SI(0.0) 38 O (0.7) 0.0 (O) 38 O 14 SI(0.0) 37 O (0.7) 0.0 58 302.6463 (B1G) (B) 32 O 1 MG(0.0) 39 O (0.8) 0.0 (B) 34 O 1 MG(0.0) 41 O (0.8) 0.0 (B) 31 O 2 MG(0.0) 40 O (0.8) 0.0 (B) 33 O 2 MG(0.0) 42 O (0.8) 0.0 (B) 36 O 3 MG(0.0) 43 O (0.8) 0.0 (B) 38 O 3 MG(0.0) 45 O (0.8) 0.0 (B) 35 O 4 MG(0.0) 44 O (0.8) 0.0 (B) 37 O 4 MG(0.0) 46 O (0.8) 0.0 59 306.2413 (B3G) (O) 48 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 50 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 60 314.5589 (AG ) (B) 15 SI 55 O (0.1) 19 SI(0.9) 0.0 (B) 16 SI 56 O (0.1) 20 SI(0.9) 0.0 (B) 17 SI 57 O (0.1) 21 SI(0.9) 0.0 (B) 18 SI 58 O (0.1) 22 SI(0.9) 0.0 (B) 47 O 19 SI(0.0) 55 O (1.0) 0.0 (B) 48 O 20 SI(0.0) 56 O (1.0) 0.0 (B) 21 SI 49 O (0.0) 12 AL(1.0) 0.0 (B) 22 SI 50 O (0.0) 11 AL(1.0) 0.0 61 322.1347 (AU ) (B) 5 AL 1 MG(0.3) 6 AL(0.7) 0.0 (B) 6 AL 1 MG(0.3) 5 AL(0.7) 0.0 (B) 39 O 1 MG(0.0) 41 O (1.0) 0.0 (B) 41 O 1 MG(0.0) 39 O (1.0) -0.1 (B) 5 AL 2 MG(0.3) 6 AL(0.7) 0.0 (B) 6 AL 2 MG(0.3) 5 AL(0.7) 0.0 (B) 40 O 2 MG(0.0) 42 O (1.0) 0.0 (B) 42 O 2 MG(0.0) 40 O (1.0) 0.0 (B) 7 AL 3 MG(0.3) 8 AL(0.7) 0.0 (B) 8 AL 3 MG(0.3) 7 AL(0.7) 0.0 (B) 43 O 3 MG(0.0) 45 O (1.0) 0.0 (B) 45 O 3 MG(0.0) 43 O (1.0) 0.0 (B) 7 AL 4 MG(0.3) 8 AL(0.7) 0.0 (B) 8 AL 4 MG(0.3) 7 AL(0.7) 0.0 (B) 44 O 4 MG(0.0) 46 O (1.0) 0.0 (B) 46 O 4 MG(0.0) 44 O (1.0) 0.0 62 326.9807 (B2U) (S) 5 AL 1 MG(1.0) 0.0 (S) 6 AL 1 MG(1.0) 0.0 (S) 5 AL 2 MG(1.0) 0.0 (S) 6 AL 2 MG(1.0) 0.0 (S) 7 AL 3 MG(1.0) 0.0 (S) 8 AL 3 MG(1.0) 0.0 (S) 7 AL 4 MG(1.0) 0.0 (S) 8 AL 4 MG(1.0) 0.0 (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 53 O 11 AL(0.0) 50 O (1.0) 0.0 (B) 54 O 12 AL(0.0) 49 O (1.0) 0.0 63 330.0326 (AG ) (B) 42 O 19 SI(0.0) 45 O (1.0) 0.0 (B) 45 O 19 SI(0.0) 42 O (1.0) 0.0 (B) 41 O 20 SI(0.0) 46 O (1.0) 0.0 (B) 46 O 20 SI(0.0) 41 O (1.0) 0.0 (B) 40 O 21 SI(0.0) 43 O (1.0) -0.1 (B) 43 O 21 SI(0.0) 40 O (1.0) 0.0 (B) 39 O 22 SI(0.0) 44 O (1.0) 0.0 (B) 44 O 22 SI(0.0) 39 O (1.0) 0.0 64 330.1225 (B2G) (B) 32 O 1 MG(0.4) 25 O (0.6) 0.0 (B) 34 O 1 MG(0.4) 23 O (0.6) 0.0 (B) 31 O 2 MG(0.4) 26 O (0.6) 0.0 (B) 33 O 2 MG(0.4) 24 O (0.6) 0.0 (B) 36 O 3 MG(0.4) 29 O (0.6) 0.0 (B) 38 O 3 MG(0.4) 27 O (0.6) 0.0 (B) 35 O 4 MG(0.4) 30 O (0.6) 0.0 (B) 37 O 4 MG(0.4) 28 O (0.6) 0.0 (O) 51 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 52 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 53 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 54 O 12 AL(0.0) 32 O (0.7) 0.0 (O) 47 O 19 SI(0.0) 42 O (0.8) -0.1 (O) 48 O 20 SI(0.0) 41 O (0.8) 0.0 (O) 49 O 21 SI(0.0) 40 O (0.8) 0.0 (O) 50 O 22 SI(0.0) 39 O (0.8) 0.0 65 331.5545 (B3U) (S) 5 AL 1 MG(0.6) 34 O (0.4) 0.0 (S) 6 AL 1 MG(0.6) 32 O (0.4) 0.0 (S) 23 O 1 MG(0.6) 39 O (0.4) 0.0 (S) 25 O 1 MG(0.6) 41 O (0.4) 0.0 (S) 5 AL 2 MG(0.6) 33 O (0.4) 0.0 (S) 6 AL 2 MG(0.6) 31 O (0.4) 0.0 (S) 24 O 2 MG(0.6) 40 O (0.4) 0.0 (S) 26 O 2 MG(0.6) 42 O (0.4) 0.0 (S) 7 AL 3 MG(0.6) 38 O (0.4) 0.0 (S) 8 AL 3 MG(0.6) 36 O (0.4) 0.0 (S) 27 O 3 MG(0.6) 43 O (0.4) 0.0 (S) 29 O 3 MG(0.6) 45 O (0.4) 0.0 (S) 7 AL 4 MG(0.6) 37 O (0.4) 0.0 (S) 8 AL 4 MG(0.6) 35 O (0.4) 0.0 (S) 28 O 4 MG(0.6) 44 O (0.4) 0.0 (S) 30 O 4 MG(0.6) 46 O (0.4) 0.0 66 340.4812 (B3U) (B) 23 O 1 MG(0.0) 32 O (1.0) 0.0 (B) 25 O 1 MG(0.0) 34 O (1.0) 0.0 (B) 24 O 2 MG(0.0) 31 O (1.0) 0.0 (B) 26 O 2 MG(0.0) 33 O (1.0) 0.0 (B) 27 O 3 MG(0.0) 36 O (1.0) 0.0 (B) 29 O 3 MG(0.0) 38 O (1.0) 0.0 (B) 28 O 4 MG(0.0) 35 O (1.0) 0.0 (B) 30 O 4 MG(0.0) 37 O (1.0) 0.0 67 342.1781 (B1U) (B) 32 O 1 MG(0.3) 5 AL(0.7) 0.0 (B) 34 O 1 MG(0.3) 6 AL(0.7) 0.0 (B) 31 O 2 MG(0.3) 5 AL(0.7) 0.0 (B) 33 O 2 MG(0.3) 6 AL(0.7) 0.0 (B) 36 O 3 MG(0.3) 7 AL(0.7) 0.0 (B) 38 O 3 MG(0.3) 8 AL(0.7) 0.0 (B) 35 O 4 MG(0.3) 7 AL(0.7) 0.0 (B) 37 O 4 MG(0.3) 8 AL(0.7) 0.0 68 342.3809 (B1G) (B) 32 O 1 MG(0.1) 5 AL(0.9) 0.0 (B) 34 O 1 MG(0.1) 6 AL(0.9) 0.0 (B) 31 O 2 MG(0.1) 5 AL(0.9) 0.0 (B) 33 O 2 MG(0.1) 6 AL(0.9) 0.0 (B) 36 O 3 MG(0.1) 7 AL(0.9) 0.0 (B) 38 O 3 MG(0.1) 8 AL(0.9) 0.0 (B) 35 O 4 MG(0.1) 7 AL(0.9) 0.0 (B) 37 O 4 MG(0.1) 8 AL(0.9) 0.0 69 358.6119 (B3U) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 53 O 11 AL(0.0) 50 O (1.0) 0.0 (B) 54 O 12 AL(0.0) 49 O (1.0) 0.0 (B) 51 O 15 SI(0.0) 55 O (1.0) 0.0 (B) 16 SI 52 O (0.0) 10 AL(1.0) 0.0 (B) 53 O 17 SI(0.0) 57 O (1.0) 0.0 (B) 54 O 18 SI(0.0) 58 O (1.0) 0.0 70 358.8567 (B1G) (O) 39 O 1 MG(0.1) 23 O (0.7) 0.0 (O) 41 O 1 MG(0.1) 25 O (0.7) 0.0 (O) 40 O 2 MG(0.1) 24 O (0.7) -0.2 (O) 42 O 2 MG(0.1) 26 O (0.7) -0.1 (O) 43 O 3 MG(0.1) 27 O (0.7) 0.0 (O) 45 O 3 MG(0.1) 29 O (0.7) 0.1 (O) 44 O 4 MG(0.1) 28 O (0.7) -0.1 (O) 46 O 4 MG(0.1) 30 O (0.7) 0.1 71 359.6766 (B2U) (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (B) 47 O 10 AL(0.0) 52 O (1.0) 0.0 (B) 11 AL 50 O (0.0) 22 SI(1.0) 0.0 (B) 12 AL 49 O (0.0) 21 SI(1.0) 0.0 (B) 15 SI 55 O (0.0) 19 SI(1.0) 0.0 (B) 16 SI 56 O (0.0) 20 SI(1.0) 0.0 (B) 17 SI 57 O (0.0) 21 SI(1.0) 0.0 (B) 18 SI 58 O (0.0) 22 SI(1.0) 0.0 72 363.0313 (AG ) (B) 23 O 1 MG(0.4) 32 O (0.6) 0.0 (B) 25 O 1 MG(0.4) 34 O (0.6) 0.0 (B) 24 O 2 MG(0.4) 31 O (0.6) 0.0 (B) 26 O 2 MG(0.4) 33 O (0.6) 0.0 (B) 27 O 3 MG(0.4) 36 O (0.6) 0.0 (B) 29 O 3 MG(0.4) 38 O (0.6) 0.0 (B) 28 O 4 MG(0.4) 35 O (0.6) 0.0 (B) 30 O 4 MG(0.4) 37 O (0.6) 0.0 73 363.7686 (B2U) (S) 32 O 1 MG(0.6) 25 O (0.3) 0.0 (S) 34 O 1 MG(0.6) 23 O (0.3) 0.0 (S) 31 O 2 MG(0.6) 26 O (0.3) 0.0 (S) 33 O 2 MG(0.6) 24 O (0.3) 0.0 (S) 36 O 3 MG(0.6) 29 O (0.3) 0.0 (S) 38 O 3 MG(0.6) 27 O (0.3) 0.0 (S) 35 O 4 MG(0.6) 30 O (0.3) 0.0 (S) 37 O 4 MG(0.6) 28 O (0.3) 0.0 74 370.3269 (B1U) (O) 25 O 5 AL(0.0) 26 O (0.8) 0.0 (O) 26 O 5 AL(0.0) 25 O (0.8) 0.0 (B) 39 O 5 AL(0.0) 40 O (0.9) 0.0 (B) 40 O 5 AL(0.0) 39 O (0.9) 0.0 (O) 23 O 6 AL(0.0) 24 O (0.8) 0.0 (O) 24 O 6 AL(0.0) 23 O (0.8) 0.0 (B) 41 O 6 AL(0.0) 42 O (0.9) 0.0 (B) 42 O 6 AL(0.0) 41 O (0.9) 0.0 (O) 29 O 7 AL(0.0) 30 O (0.8) 0.0 (O) 30 O 7 AL(0.0) 29 O (0.8) 0.0 (B) 43 O 7 AL(0.0) 44 O (0.9) 0.1 (B) 44 O 7 AL(0.0) 43 O (0.9) -0.1 (O) 27 O 8 AL(0.0) 28 O (0.8) 0.0 (O) 28 O 8 AL(0.0) 27 O (0.8) 0.0 (B) 45 O 8 AL(0.0) 46 O (0.9) 0.1 (B) 46 O 8 AL(0.0) 45 O (0.9) 0.0 75 370.4221 (AG ) (B) 23 O 1 MG(0.2) 32 O (0.8) 0.0 (B) 25 O 1 MG(0.2) 34 O (0.8) 0.0 (B) 24 O 2 MG(0.2) 31 O (0.8) 0.0 (B) 26 O 2 MG(0.2) 33 O (0.8) 0.0 (B) 27 O 3 MG(0.2) 36 O (0.8) 0.0 (B) 29 O 3 MG(0.2) 38 O (0.8) 0.0 (B) 28 O 4 MG(0.2) 35 O (0.8) 0.0 (B) 30 O 4 MG(0.2) 37 O (0.8) 0.0 76 371.5579 (AU ) (O) 25 O 5 AL(0.0) 26 O (0.8) 0.0 (O) 26 O 5 AL(0.0) 25 O (0.8) 0.0 (O) 39 O 5 AL(0.0) 26 O (0.7) 0.0 (O) 40 O 5 AL(0.0) 25 O (0.7) 0.0 (O) 23 O 6 AL(0.0) 24 O (0.8) 0.0 (O) 24 O 6 AL(0.0) 23 O (0.8) 0.0 (O) 41 O 6 AL(0.0) 24 O (0.7) 0.0 (O) 42 O 6 AL(0.0) 23 O (0.7) 0.0 (O) 29 O 7 AL(0.0) 30 O (0.8) 0.0 (O) 30 O 7 AL(0.0) 29 O (0.8) 0.0 (O) 43 O 7 AL(0.0) 30 O (0.7) 0.1 (O) 44 O 7 AL(0.0) 29 O (0.7) -0.1 (O) 27 O 8 AL(0.0) 28 O (0.8) 0.0 (O) 28 O 8 AL(0.0) 27 O (0.8) 0.0 (O) 45 O 8 AL(0.0) 28 O (0.7) 0.0 (O) 46 O 8 AL(0.0) 27 O (0.7) 0.0 77 378.3199 (B3G) (S) 5 AL 1 MG(0.9) 0.0 (S) 6 AL 1 MG(0.9) -0.1 (B) 23 O 1 MG(0.3) 5 AL(0.7) 0.0 (B) 25 O 1 MG(0.3) 6 AL(0.7) 0.0 (S) 1 MG 39 O (0.7) 22 SI(0.3) 0.0 (S) 1 MG 41 O (0.7) 20 SI(0.3) -0.1 (S) 5 AL 2 MG(0.9) 0.0 (S) 6 AL 2 MG(0.9) 0.0 (B) 24 O 2 MG(0.3) 5 AL(0.7) 0.0 (B) 26 O 2 MG(0.3) 6 AL(0.7) 0.0 (S) 2 MG 40 O (0.7) 21 SI(0.3) -0.1 (S) 2 MG 42 O (0.7) 19 SI(0.3) -0.1 (S) 7 AL 3 MG(0.9) 0.0 (S) 8 AL 3 MG(0.9) 0.0 (B) 27 O 3 MG(0.3) 7 AL(0.7) 0.0 (B) 29 O 3 MG(0.3) 8 AL(0.7) 0.0 (S) 3 MG 43 O (0.7) 21 SI(0.3) 0.0 (S) 3 MG 45 O (0.7) 19 SI(0.3) 0.0 (S) 7 AL 4 MG(0.9) 0.0 (S) 8 AL 4 MG(0.9) 0.0 (B) 28 O 4 MG(0.3) 7 AL(0.7) 0.0 (B) 30 O 4 MG(0.3) 8 AL(0.7) 0.0 (S) 4 MG 44 O (0.7) 22 SI(0.3) 0.0 (S) 4 MG 46 O (0.7) 20 SI(0.3) 0.0 78 379.7765 (B3U) (B) 32 O 1 MG(0.3) 39 O (0.6) 0.0 (B) 34 O 1 MG(0.3) 41 O (0.6) 0.0 (S) 39 O 1 MG(0.8) 23 O (0.2) 0.0 (S) 41 O 1 MG(0.8) 25 O (0.2) -0.1 (B) 31 O 2 MG(0.3) 40 O (0.6) 0.0 (B) 33 O 2 MG(0.3) 42 O (0.6) 0.0 (S) 40 O 2 MG(0.8) 24 O (0.2) 0.0 (S) 42 O 2 MG(0.8) 26 O (0.2) 0.0 (B) 36 O 3 MG(0.3) 43 O (0.6) 0.0 (B) 38 O 3 MG(0.3) 45 O (0.6) 0.0 (S) 43 O 3 MG(0.8) 27 O (0.2) 0.0 (S) 45 O 3 MG(0.8) 29 O (0.2) 0.0 (B) 35 O 4 MG(0.3) 44 O (0.6) 0.0 (B) 37 O 4 MG(0.3) 46 O (0.6) 0.0 (S) 44 O 4 MG(0.8) 28 O (0.2) 0.0 (S) 46 O 4 MG(0.8) 30 O (0.2) 0.0 79 385.7357 (B2G) (B) 5 AL 1 MG(0.5) 6 AL(0.5) 0.0 (B) 6 AL 1 MG(0.5) 5 AL(0.5) 0.0 (B) 32 O 1 MG(0.5) 25 O (0.5) 0.0 (B) 34 O 1 MG(0.5) 23 O (0.5) 0.0 (B) 39 O 1 MG(0.0) 41 O (1.0) 0.0 (B) 41 O 1 MG(0.0) 39 O (1.0) -0.1 (B) 5 AL 2 MG(0.5) 6 AL(0.5) 0.0 (B) 6 AL 2 MG(0.5) 5 AL(0.5) 0.0 (B) 31 O 2 MG(0.5) 26 O (0.5) 0.0 (B) 33 O 2 MG(0.5) 24 O (0.5) 0.0 (B) 40 O 2 MG(0.0) 42 O (1.0) 0.0 (B) 42 O 2 MG(0.0) 40 O (1.0) 0.0 (B) 7 AL 3 MG(0.5) 8 AL(0.5) 0.0 (B) 8 AL 3 MG(0.5) 7 AL(0.5) 0.0 (B) 36 O 3 MG(0.5) 29 O (0.5) 0.0 (B) 38 O 3 MG(0.5) 27 O (0.5) 0.0 (B) 43 O 3 MG(0.0) 45 O (1.0) 0.0 (B) 45 O 3 MG(0.0) 43 O (1.0) 0.0 (B) 7 AL 4 MG(0.5) 8 AL(0.5) 0.0 (B) 8 AL 4 MG(0.5) 7 AL(0.5) 0.0 (B) 35 O 4 MG(0.5) 30 O (0.5) 0.0 (B) 37 O 4 MG(0.5) 28 O (0.5) 0.0 (B) 44 O 4 MG(0.0) 46 O (1.0) 0.0 (B) 46 O 4 MG(0.0) 44 O (1.0) 0.0 80 397.7195 (B2G) (S) 32 O 1 MG(0.9) 0.0 (S) 34 O 1 MG(0.9) 0.0 (S) 31 O 2 MG(0.9) 0.0 (S) 33 O 2 MG(0.9) 0.0 (S) 36 O 3 MG(0.9) 0.0 (S) 38 O 3 MG(0.9) 0.0 (S) 35 O 4 MG(0.9) 0.0 (S) 37 O 4 MG(0.9) 0.0 (O) 48 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 50 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 81 405.1104 (B2U) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 53 O 11 AL(0.0) 50 O (1.0) 0.0 (B) 54 O 12 AL(0.0) 49 O (1.0) 0.0 82 409.8758 (B3U) (B) 25 O 5 AL(0.0) 40 O (0.9) 0.0 (B) 26 O 5 AL(0.0) 39 O (0.9) 0.0 (B) 39 O 5 AL(0.0) 26 O (1.0) 0.0 (B) 40 O 5 AL(0.0) 25 O (1.0) 0.0 (B) 23 O 6 AL(0.0) 42 O (0.9) 0.0 (B) 24 O 6 AL(0.0) 41 O (0.9) 0.0 (B) 41 O 6 AL(0.0) 24 O (1.0) 0.0 (B) 42 O 6 AL(0.0) 23 O (1.0) 0.0 (B) 29 O 7 AL(0.0) 44 O (0.9) 0.0 (B) 30 O 7 AL(0.0) 43 O (0.9) 0.0 (B) 43 O 7 AL(0.0) 30 O (1.0) 0.0 (B) 44 O 7 AL(0.0) 29 O (1.0) -0.1 (B) 27 O 8 AL(0.0) 46 O (0.9) 0.0 (B) 28 O 8 AL(0.0) 45 O (0.9) 0.0 (B) 45 O 8 AL(0.0) 28 O (1.0) 0.0 (B) 46 O 8 AL(0.0) 27 O (1.0) -0.1 83 417.1618 (B2U) (S) 5 AL 1 MG(0.5) 6 AL(0.5) 0.0 (S) 6 AL 1 MG(0.5) 5 AL(0.5) 0.0 (B) 23 O 1 MG(0.3) 32 O (0.7) 0.0 (B) 25 O 1 MG(0.3) 34 O (0.7) 0.0 (S) 32 O 1 MG(0.7) 23 O (0.3) 0.0 (S) 34 O 1 MG(0.7) 25 O (0.3) 0.0 (S) 5 AL 2 MG(0.5) 6 AL(0.5) 0.0 (S) 6 AL 2 MG(0.5) 5 AL(0.5) 0.0 (B) 24 O 2 MG(0.3) 31 O (0.7) 0.0 (B) 26 O 2 MG(0.3) 33 O (0.7) 0.0 (S) 31 O 2 MG(0.7) 24 O (0.3) 0.0 (S) 33 O 2 MG(0.7) 26 O (0.3) 0.0 (S) 7 AL 3 MG(0.5) 8 AL(0.5) 0.0 (S) 8 AL 3 MG(0.5) 7 AL(0.5) 0.0 (B) 27 O 3 MG(0.3) 36 O (0.7) 0.0 (B) 29 O 3 MG(0.3) 38 O (0.7) 0.0 (S) 36 O 3 MG(0.7) 27 O (0.3) 0.0 (S) 38 O 3 MG(0.7) 29 O (0.3) 0.0 (S) 7 AL 4 MG(0.5) 8 AL(0.5) 0.0 (S) 8 AL 4 MG(0.5) 7 AL(0.5) 0.0 (B) 28 O 4 MG(0.3) 35 O (0.7) 0.0 (B) 30 O 4 MG(0.3) 37 O (0.7) 0.0 (S) 35 O 4 MG(0.7) 28 O (0.3) 0.0 (S) 37 O 4 MG(0.7) 30 O (0.3) 0.0 84 424.3305 (B1G) (B) 39 O 5 AL(0.1) 40 O (0.8) 0.0 (B) 40 O 5 AL(0.1) 39 O (0.8) 0.0 (B) 41 O 6 AL(0.1) 42 O (0.8) 0.0 (B) 42 O 6 AL(0.1) 41 O (0.8) 0.0 (B) 43 O 7 AL(0.1) 44 O (0.8) 0.1 (B) 44 O 7 AL(0.1) 43 O (0.8) 0.0 (B) 45 O 8 AL(0.1) 46 O (0.8) 0.0 (B) 46 O 8 AL(0.1) 45 O (0.8) 0.0 85 431.4552 (B3U) (B) 23 O 1 MG(0.4) 5 AL(0.6) 0.0 (B) 25 O 1 MG(0.4) 6 AL(0.6) 0.0 (B) 24 O 2 MG(0.4) 5 AL(0.6) 0.0 (B) 26 O 2 MG(0.4) 6 AL(0.6) 0.0 (B) 27 O 3 MG(0.4) 7 AL(0.6) 0.0 (B) 29 O 3 MG(0.4) 8 AL(0.6) 0.0 (B) 28 O 4 MG(0.4) 7 AL(0.6) 0.0 (B) 30 O 4 MG(0.4) 8 AL(0.6) 0.0 86 435.3946 (AG ) (B) 33 O 9 AL(0.1) 38 O (0.9) 0.0 (B) 38 O 9 AL(0.1) 33 O (0.9) 0.0 (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (B) 34 O 10 AL(0.1) 37 O (0.9) 0.0 (B) 37 O 10 AL(0.1) 34 O (0.9) 0.0 (B) 47 O 10 AL(0.0) 52 O (1.0) 0.0 (B) 31 O 11 AL(0.1) 36 O (0.9) 0.0 (B) 36 O 11 AL(0.1) 31 O (0.9) 0.0 (B) 11 AL 50 O (0.0) 22 SI(1.0) 0.0 (B) 32 O 12 AL(0.1) 35 O (0.9) 0.0 (B) 35 O 12 AL(0.1) 32 O (0.9) 0.0 (B) 12 AL 49 O (0.0) 21 SI(1.0) 0.0 (B) 25 O 15 SI(0.0) 30 O (1.0) 0.0 (B) 30 O 15 SI(0.0) 25 O (1.0) 0.0 (B) 26 O 16 SI(0.0) 29 O (1.0) 0.0 (B) 29 O 16 SI(0.0) 26 O (1.0) 0.0 (B) 23 O 17 SI(0.0) 28 O (1.0) 0.0 (B) 28 O 17 SI(0.0) 23 O (1.0) 0.0 (B) 24 O 18 SI(0.0) 27 O (1.0) 0.0 (B) 27 O 18 SI(0.0) 24 O (1.0) 0.0 87 449.4940 (B2U) (S) 23 O 1 MG(0.5) 32 O (0.4) 0.0 (S) 25 O 1 MG(0.5) 34 O (0.4) 0.0 (S) 24 O 2 MG(0.5) 31 O (0.4) 0.0 (S) 26 O 2 MG(0.5) 33 O (0.4) 0.0 (S) 27 O 3 MG(0.5) 36 O (0.4) 0.0 (S) 29 O 3 MG(0.5) 38 O (0.4) 0.0 (S) 28 O 4 MG(0.5) 35 O (0.4) 0.0 (S) 30 O 4 MG(0.5) 37 O (0.4) 0.0 (B) 25 O 5 AL(0.0) 40 O (1.0) 0.0 (B) 26 O 5 AL(0.0) 39 O (1.0) 0.0 (B) 39 O 5 AL(0.0) 26 O (0.9) 0.0 (B) 40 O 5 AL(0.0) 25 O (0.9) 0.0 (B) 23 O 6 AL(0.0) 42 O (1.0) 0.0 (B) 24 O 6 AL(0.0) 41 O (1.0) 0.0 (B) 41 O 6 AL(0.0) 24 O (0.9) 0.0 (B) 42 O 6 AL(0.0) 23 O (0.9) 0.0 (B) 29 O 7 AL(0.0) 44 O (1.0) 0.0 (B) 30 O 7 AL(0.0) 43 O (1.0) 0.0 (B) 43 O 7 AL(0.0) 30 O (0.9) 0.1 (B) 44 O 7 AL(0.0) 29 O (0.9) -0.1 (B) 27 O 8 AL(0.0) 46 O (1.0) 0.0 (B) 28 O 8 AL(0.0) 45 O (1.0) 0.0 (B) 45 O 8 AL(0.0) 28 O (0.9) 0.0 (B) 46 O 8 AL(0.0) 27 O (0.9) 0.0 88 460.7723 (B2G) (O) 47 O 19 SI(0.0) 42 O (0.8) -0.1 (O) 55 O 19 SI(0.0) 42 O (0.7) 0.0 (O) 48 O 20 SI(0.0) 41 O (0.8) 0.0 (O) 56 O 20 SI(0.0) 41 O (0.7) 0.0 (O) 49 O 21 SI(0.0) 40 O (0.8) -0.1 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 50 O 22 SI(0.0) 39 O (0.8) 0.0 (O) 58 O 22 SI(0.0) 39 O (0.7) 0.0 89 462.0409 (B1G) (B) 42 O 19 SI(0.0) 45 O (1.0) 0.0 (B) 45 O 19 SI(0.0) 42 O (1.0) 0.0 (B) 47 O 19 SI(0.0) 55 O (1.0) 0.0 (B) 41 O 20 SI(0.0) 46 O (1.0) 0.0 (B) 46 O 20 SI(0.0) 41 O (1.0) 0.0 (B) 48 O 20 SI(0.0) 56 O (1.0) 0.0 (B) 40 O 21 SI(0.0) 43 O (1.0) -0.1 (B) 43 O 21 SI(0.0) 40 O (1.0) 0.0 (B) 21 SI 49 O (0.0) 12 AL(1.0) 0.0 (B) 39 O 22 SI(0.0) 44 O (1.0) 0.0 (B) 44 O 22 SI(0.0) 39 O (1.0) 0.0 (B) 22 SI 50 O (0.0) 11 AL(1.0) 0.0 90 465.6648 (B3G) (B) 31 O 13 SI(0.0) 34 O (0.8) 0.0 (B) 32 O 13 SI(0.0) 33 O (0.8) 0.0 (B) 33 O 13 SI(0.0) 32 O (0.8) 0.0 (B) 34 O 13 SI(0.0) 31 O (0.8) 0.0 (B) 35 O 14 SI(0.0) 38 O (0.8) 0.0 (B) 36 O 14 SI(0.0) 37 O (0.8) 0.0 (B) 37 O 14 SI(0.0) 36 O (0.8) 0.0 (B) 38 O 14 SI(0.0) 35 O (0.8) 0.0 (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 55 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 56 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 57 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 (O) 58 O 18 SI(0.0) 24 O (0.7) 0.0 (O) 55 O 19 SI(0.0) 42 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 41 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 39 O (0.7) 0.0 91 467.5831 (AU ) (O) 48 O 9 AL(0.0) 33 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 50 O 11 AL(0.0) 31 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 92 475.7624 (AU ) (B) 5 AL 39 O (0.1) 22 SI(0.9) 0.0 (B) 5 AL 40 O (0.1) 21 SI(0.9) 0.0 (B) 6 AL 41 O (0.1) 20 SI(0.9) 0.0 (B) 6 AL 42 O (0.1) 19 SI(0.9) 0.0 (B) 7 AL 43 O (0.1) 21 SI(0.9) 0.0 (B) 7 AL 44 O (0.1) 22 SI(0.9) 0.0 (B) 8 AL 45 O (0.1) 19 SI(0.9) 0.0 (B) 8 AL 46 O (0.1) 20 SI(0.9) 0.0 93 478.4843 (B3G) (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 94 486.9799 (B1U) (O) 55 O 19 SI(0.0) 42 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 41 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 39 O (0.7) 0.0 95 489.8360 (AG ) (B) 39 O 1 MG(0.1) 41 O (0.8) 0.0 (B) 41 O 1 MG(0.1) 39 O (0.8) -0.1 (B) 40 O 2 MG(0.1) 42 O (0.8) -0.1 (B) 42 O 2 MG(0.1) 40 O (0.8) 0.0 (B) 43 O 3 MG(0.1) 45 O (0.8) 0.0 (B) 45 O 3 MG(0.1) 43 O (0.8) 0.0 (B) 44 O 4 MG(0.1) 46 O (0.8) 0.0 (B) 46 O 4 MG(0.1) 44 O (0.8) 0.0 (B) 39 O 5 AL(0.0) 40 O (1.0) 0.0 (B) 40 O 5 AL(0.0) 39 O (1.0) 0.0 (B) 41 O 6 AL(0.0) 42 O (1.0) 0.0 (B) 42 O 6 AL(0.0) 41 O (1.0) 0.0 (B) 43 O 7 AL(0.0) 44 O (1.0) 0.1 (B) 44 O 7 AL(0.0) 43 O (1.0) -0.1 (B) 45 O 8 AL(0.0) 46 O (1.0) 0.1 (B) 46 O 8 AL(0.0) 45 O (1.0) 0.0 96 494.9119 (B3G) (S) 32 O 1 MG(0.7) 39 O (0.3) 0.0 (S) 34 O 1 MG(0.7) 41 O (0.3) 0.0 (S) 31 O 2 MG(0.7) 40 O (0.3) 0.0 (S) 33 O 2 MG(0.7) 42 O (0.3) 0.0 (S) 36 O 3 MG(0.7) 43 O (0.3) 0.0 (S) 38 O 3 MG(0.7) 45 O (0.3) 0.0 (S) 35 O 4 MG(0.7) 44 O (0.3) 0.0 (S) 37 O 4 MG(0.7) 46 O (0.3) 0.0 (O) 31 O 13 SI(0.0) 34 O (0.8) 0.0 (O) 32 O 13 SI(0.0) 33 O (0.8) 0.0 (O) 33 O 13 SI(0.0) 32 O (0.8) 0.0 (O) 34 O 13 SI(0.0) 31 O (0.8) 0.0 (O) 35 O 14 SI(0.0) 38 O (0.8) 0.0 (O) 36 O 14 SI(0.0) 37 O (0.8) 0.0 (O) 37 O 14 SI(0.0) 36 O (0.8) 0.0 (O) 38 O 14 SI(0.0) 35 O (0.8) 0.0 (O) 47 O 19 SI(0.0) 42 O (0.8) -0.1 (O) 55 O 19 SI(0.0) 42 O (0.7) 0.0 (O) 48 O 20 SI(0.0) 41 O (0.8) 0.0 (O) 56 O 20 SI(0.0) 41 O (0.7) 0.0 (O) 49 O 21 SI(0.0) 40 O (0.8) -0.1 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 50 O 22 SI(0.0) 39 O (0.8) 0.0 (O) 58 O 22 SI(0.0) 39 O (0.7) 0.0 97 497.3200 (B1G) (B) 23 O 1 MG(0.4) 5 AL(0.6) 0.0 (B) 25 O 1 MG(0.4) 6 AL(0.6) 0.0 (B) 24 O 2 MG(0.4) 5 AL(0.6) 0.0 (B) 26 O 2 MG(0.4) 6 AL(0.6) 0.0 (B) 27 O 3 MG(0.4) 7 AL(0.6) 0.0 (B) 29 O 3 MG(0.4) 8 AL(0.6) 0.0 (B) 28 O 4 MG(0.4) 7 AL(0.6) 0.0 (B) 30 O 4 MG(0.4) 8 AL(0.6) 0.0 98 498.1088 (B1U) (B) 31 O 13 SI(0.0) 32 O (0.9) 0.0 (B) 32 O 13 SI(0.0) 31 O (0.9) 0.0 (B) 33 O 13 SI(0.0) 34 O (0.9) 0.0 (B) 34 O 13 SI(0.0) 33 O (0.9) 0.0 (B) 35 O 14 SI(0.0) 36 O (0.9) 0.0 (B) 36 O 14 SI(0.0) 35 O (0.9) 0.0 (B) 37 O 14 SI(0.0) 38 O (0.9) 0.0 (B) 38 O 14 SI(0.0) 37 O (0.9) 0.0 99 498.3209 (B3U) (O) 31 O 13 SI(0.0) 32 O (0.7) 0.0 (O) 32 O 13 SI(0.0) 31 O (0.7) 0.0 (O) 33 O 13 SI(0.0) 34 O (0.7) 0.0 (O) 34 O 13 SI(0.0) 33 O (0.7) 0.0 (O) 35 O 14 SI(0.0) 36 O (0.7) 0.0 (O) 36 O 14 SI(0.0) 35 O (0.7) 0.0 (O) 37 O 14 SI(0.0) 38 O (0.7) 0.0 (O) 38 O 14 SI(0.0) 37 O (0.7) 0.0 100 500.1748 (B2G) (S) 23 O 1 MG(0.8) 32 O (0.2) 0.0 (S) 25 O 1 MG(0.8) 34 O (0.2) 0.0 (S) 24 O 2 MG(0.8) 31 O (0.2) 0.0 (S) 26 O 2 MG(0.8) 33 O (0.2) 0.0 (S) 27 O 3 MG(0.8) 36 O (0.2) 0.0 (S) 29 O 3 MG(0.8) 38 O (0.2) 0.0 (S) 28 O 4 MG(0.8) 35 O (0.2) 0.0 (S) 30 O 4 MG(0.8) 37 O (0.2) 0.0 (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 101 501.3866 (B3U) (B) 31 O 13 SI(0.0) 34 O (0.9) 0.0 (B) 32 O 13 SI(0.0) 33 O (0.9) 0.0 (B) 33 O 13 SI(0.0) 32 O (0.9) 0.0 (B) 34 O 13 SI(0.0) 31 O (0.9) 0.0 (B) 35 O 14 SI(0.0) 38 O (0.9) 0.0 (B) 36 O 14 SI(0.0) 37 O (0.9) 0.0 (B) 37 O 14 SI(0.0) 36 O (0.9) 0.0 (B) 38 O 14 SI(0.0) 35 O (0.9) 0.0 102 509.2356 (B1U) (S) 39 O 1 MG(0.8) 23 O (0.2) 0.0 (S) 41 O 1 MG(0.8) 25 O (0.2) 0.0 (S) 40 O 2 MG(0.8) 24 O (0.2) -0.1 (S) 42 O 2 MG(0.8) 26 O (0.2) 0.0 (S) 43 O 3 MG(0.8) 27 O (0.2) 0.0 (S) 45 O 3 MG(0.8) 29 O (0.2) 0.0 (S) 44 O 4 MG(0.8) 28 O (0.2) 0.0 (S) 46 O 4 MG(0.8) 30 O (0.2) 0.1 (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 103 532.7653 (B2U) (B) 25 O 5 AL(0.1) 26 O (0.8) 0.0 (B) 26 O 5 AL(0.1) 25 O (0.8) 0.0 (B) 23 O 6 AL(0.1) 24 O (0.8) 0.0 (B) 24 O 6 AL(0.1) 23 O (0.8) 0.0 (B) 29 O 7 AL(0.1) 30 O (0.8) 0.0 (B) 30 O 7 AL(0.1) 29 O (0.8) 0.0 (B) 27 O 8 AL(0.1) 28 O (0.8) 0.0 (B) 28 O 8 AL(0.1) 27 O (0.8) 0.0 (B) 25 O 15 SI(0.0) 55 O (0.9) 0.0 (B) 30 O 15 SI(0.0) 55 O (0.9) 0.0 (B) 26 O 16 SI(0.0) 56 O (0.9) 0.0 (B) 29 O 16 SI(0.0) 56 O (0.9) 0.0 (B) 23 O 17 SI(0.0) 57 O (0.9) 0.0 (B) 28 O 17 SI(0.0) 57 O (0.9) 0.0 (B) 24 O 18 SI(0.0) 58 O (0.9) 0.0 (B) 27 O 18 SI(0.0) 58 O (0.9) 0.0 104 541.2014 (AU ) (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 55 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 56 O 16 SI(0.0) 26 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 57 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 (O) 58 O 18 SI(0.0) 24 O (0.7) 0.0 (O) 55 O 19 SI(0.0) 42 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 41 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 39 O (0.7) 0.0 105 556.1276 (B1G) (S) 32 O 1 MG(0.7) 5 AL(0.3) 0.0 (S) 34 O 1 MG(0.7) 6 AL(0.3) 0.0 (S) 31 O 2 MG(0.7) 5 AL(0.3) 0.0 (S) 33 O 2 MG(0.7) 6 AL(0.3) 0.0 (S) 36 O 3 MG(0.7) 7 AL(0.3) 0.0 (S) 38 O 3 MG(0.7) 8 AL(0.3) 0.0 (S) 35 O 4 MG(0.7) 7 AL(0.3) 0.0 (S) 37 O 4 MG(0.7) 8 AL(0.3) 0.0 (B) 33 O 9 AL(0.1) 51 O (0.8) 0.0 (B) 38 O 9 AL(0.1) 51 O (0.8) 0.0 (B) 34 O 10 AL(0.1) 52 O (0.8) 0.0 (B) 37 O 10 AL(0.1) 52 O (0.8) 0.0 (B) 31 O 11 AL(0.1) 53 O (0.8) 0.0 (B) 36 O 11 AL(0.1) 53 O (0.8) 0.0 (B) 32 O 12 AL(0.1) 54 O (0.8) 0.0 (B) 35 O 12 AL(0.1) 54 O (0.8) 0.0 (B) 31 O 13 SI(0.1) 32 O (0.8) 0.0 (B) 32 O 13 SI(0.1) 31 O (0.8) 0.0 (B) 33 O 13 SI(0.1) 34 O (0.8) 0.0 (B) 34 O 13 SI(0.1) 33 O (0.8) 0.0 (B) 35 O 14 SI(0.1) 36 O (0.8) 0.0 (B) 36 O 14 SI(0.1) 35 O (0.8) 0.0 (B) 37 O 14 SI(0.1) 38 O (0.8) 0.0 (B) 38 O 14 SI(0.1) 37 O (0.8) 0.0 106 562.2235 (AG ) (S) 23 O 1 MG(0.8) 5 AL(0.2) 0.0 (S) 25 O 1 MG(0.8) 6 AL(0.2) 0.0 (S) 24 O 2 MG(0.8) 5 AL(0.2) 0.0 (S) 26 O 2 MG(0.8) 6 AL(0.2) 0.0 (S) 27 O 3 MG(0.8) 7 AL(0.2) 0.0 (S) 29 O 3 MG(0.8) 8 AL(0.2) 0.0 (S) 28 O 4 MG(0.8) 7 AL(0.2) 0.0 (S) 30 O 4 MG(0.8) 8 AL(0.2) 0.0 (B) 5 AL 25 O (0.3) 15 SI(0.6) 0.0 (B) 5 AL 26 O (0.3) 16 SI(0.6) 0.0 (B) 6 AL 23 O (0.3) 17 SI(0.6) 0.0 (B) 6 AL 24 O (0.3) 18 SI(0.6) 0.0 (B) 7 AL 29 O (0.3) 16 SI(0.6) 0.0 (B) 7 AL 30 O (0.3) 15 SI(0.6) 0.0 (B) 8 AL 27 O (0.3) 18 SI(0.6) 0.0 (B) 8 AL 28 O (0.3) 17 SI(0.6) 0.0 (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (S) 51 O 9 AL(0.7) 48 O (0.3) 0.0 (B) 47 O 10 AL(0.0) 52 O (1.0) 0.0 (S) 10 AL 52 O (0.7) 16 SI(0.3) 0.0 (B) 11 AL 50 O (0.0) 22 SI(1.0) 0.0 (S) 53 O 11 AL(0.7) 50 O (0.3) 0.0 (B) 12 AL 49 O (0.0) 21 SI(1.0) 0.0 (S) 54 O 12 AL(0.7) 49 O (0.3) 0.0 107 571.1942 (B2U) (B) 48 O 9 AL(0.5) 51 O (0.5) 0.0 (B) 47 O 10 AL(0.5) 52 O (0.5) 0.0 (B) 11 AL 50 O (0.5) 22 SI(0.5) 0.0 (B) 12 AL 49 O (0.5) 21 SI(0.5) 0.0 108 571.7168 (B1U) (B) 39 O 1 MG(0.4) 32 O (0.6) 0.0 (B) 41 O 1 MG(0.4) 34 O (0.6) -0.1 (B) 40 O 2 MG(0.4) 31 O (0.6) 0.0 (B) 42 O 2 MG(0.4) 33 O (0.6) 0.0 (B) 43 O 3 MG(0.4) 36 O (0.6) 0.0 (B) 45 O 3 MG(0.4) 38 O (0.6) 0.0 (B) 44 O 4 MG(0.4) 35 O (0.6) 0.0 (B) 46 O 4 MG(0.4) 37 O (0.6) 0.0 (B) 25 O 15 SI(0.1) 55 O (0.8) 0.0 (B) 30 O 15 SI(0.1) 55 O (0.8) 0.0 (B) 26 O 16 SI(0.1) 56 O (0.8) 0.0 (B) 29 O 16 SI(0.1) 56 O (0.8) 0.0 (B) 23 O 17 SI(0.1) 57 O (0.8) 0.0 (B) 28 O 17 SI(0.1) 57 O (0.8) 0.0 (B) 24 O 18 SI(0.1) 58 O (0.8) 0.0 (B) 27 O 18 SI(0.1) 58 O (0.8) 0.0 (B) 42 O 19 SI(0.1) 47 O (0.9) 0.0 (B) 45 O 19 SI(0.1) 47 O (0.9) -0.1 (B) 41 O 20 SI(0.1) 48 O (0.9) 0.0 (B) 46 O 20 SI(0.1) 48 O (0.9) 0.0 (B) 40 O 21 SI(0.1) 49 O (0.9) 0.0 (B) 43 O 21 SI(0.1) 49 O (0.9) 0.0 (B) 39 O 22 SI(0.1) 50 O (0.9) 0.0 (B) 44 O 22 SI(0.1) 50 O (0.9) 0.0 109 573.6112 (B1G) (S) 39 O 1 MG(0.6) 32 O (0.3) 0.0 (S) 41 O 1 MG(0.6) 34 O (0.3) -0.1 (S) 40 O 2 MG(0.6) 31 O (0.3) 0.0 (S) 42 O 2 MG(0.6) 33 O (0.3) 0.0 (S) 43 O 3 MG(0.6) 36 O (0.3) 0.0 (S) 45 O 3 MG(0.6) 38 O (0.3) 0.0 (S) 44 O 4 MG(0.6) 35 O (0.3) 0.0 (S) 46 O 4 MG(0.6) 37 O (0.3) 0.0 (B) 5 AL 39 O (0.4) 22 SI(0.5) 0.0 (B) 5 AL 40 O (0.4) 21 SI(0.5) 0.0 (B) 6 AL 41 O (0.4) 20 SI(0.5) 0.0 (B) 6 AL 42 O (0.4) 19 SI(0.5) 0.0 (B) 7 AL 43 O (0.4) 21 SI(0.5) 0.0 (B) 7 AL 44 O (0.4) 22 SI(0.5) 0.0 (B) 8 AL 45 O (0.4) 19 SI(0.5) 0.0 (B) 8 AL 46 O (0.4) 20 SI(0.5) 0.0 (B) 51 O 15 SI(0.0) 55 O (1.0) 0.0 (B) 16 SI 52 O (0.0) 10 AL(1.0) 0.0 (B) 53 O 17 SI(0.0) 57 O (1.0) 0.0 (B) 54 O 18 SI(0.0) 58 O (1.0) 0.0 110 576.3712 (AU ) (S) 32 O 1 MG(0.8) 25 O (0.2) 0.0 (S) 34 O 1 MG(0.8) 23 O (0.2) 0.0 (S) 31 O 2 MG(0.8) 26 O (0.2) 0.0 (S) 33 O 2 MG(0.8) 24 O (0.2) 0.0 (S) 36 O 3 MG(0.8) 29 O (0.2) 0.0 (S) 38 O 3 MG(0.8) 27 O (0.2) 0.0 (S) 35 O 4 MG(0.8) 30 O (0.2) 0.0 (S) 37 O 4 MG(0.8) 28 O (0.2) 0.0 (B) 33 O 9 AL(0.3) 51 O (0.6) 0.0 (B) 38 O 9 AL(0.3) 51 O (0.6) 0.0 (B) 34 O 10 AL(0.3) 52 O (0.6) 0.0 (B) 37 O 10 AL(0.3) 52 O (0.6) 0.0 (B) 31 O 11 AL(0.3) 53 O (0.6) 0.0 (B) 36 O 11 AL(0.3) 53 O (0.6) 0.0 (B) 32 O 12 AL(0.3) 54 O (0.6) 0.0 (B) 35 O 12 AL(0.3) 54 O (0.6) 0.0 111 581.0193 (B3U) (B) 25 O 5 AL(0.1) 2 MG(0.9) 0.0 (B) 26 O 5 AL(0.1) 1 MG(0.9) 0.0 (B) 23 O 6 AL(0.1) 2 MG(0.9) 0.0 (B) 24 O 6 AL(0.1) 1 MG(0.9) 0.0 (B) 29 O 7 AL(0.1) 4 MG(0.9) 0.0 (B) 30 O 7 AL(0.1) 3 MG(0.9) 0.0 (B) 27 O 8 AL(0.1) 4 MG(0.9) 0.0 (B) 28 O 8 AL(0.1) 3 MG(0.9) 0.0 (B) 51 O 15 SI(0.1) 55 O (0.9) 0.0 (B) 16 SI 52 O (0.1) 10 AL(0.9) 0.0 (B) 53 O 17 SI(0.1) 57 O (0.9) 0.0 (B) 54 O 18 SI(0.1) 58 O (0.9) 0.0 112 585.9221 (AG ) (S) 32 O 1 MG(0.9) 0.0 (S) 34 O 1 MG(0.9) 0.0 (S) 31 O 2 MG(0.9) 0.0 (S) 33 O 2 MG(0.9) 0.0 (S) 36 O 3 MG(0.9) 0.0 (S) 38 O 3 MG(0.9) 0.0 (S) 35 O 4 MG(0.9) 0.0 (S) 37 O 4 MG(0.9) 0.0 113 601.1202 (B3U) (S) 33 O 9 AL(0.6) 38 O (0.4) 0.0 (S) 38 O 9 AL(0.6) 33 O (0.4) 0.0 (S) 34 O 10 AL(0.6) 37 O (0.4) 0.0 (S) 37 O 10 AL(0.6) 34 O (0.4) 0.0 (S) 31 O 11 AL(0.6) 36 O (0.4) 0.0 (S) 36 O 11 AL(0.6) 31 O (0.4) 0.0 (S) 32 O 12 AL(0.6) 35 O (0.4) 0.0 (S) 35 O 12 AL(0.6) 32 O (0.4) 0.0 114 602.6717 (B1G) (S) 33 O 9 AL(0.5) 38 O (0.4) 0.0 (S) 38 O 9 AL(0.5) 33 O (0.4) 0.0 (S) 34 O 10 AL(0.5) 37 O (0.4) 0.0 (S) 37 O 10 AL(0.5) 34 O (0.4) 0.0 (S) 31 O 11 AL(0.5) 36 O (0.4) 0.0 (S) 36 O 11 AL(0.5) 31 O (0.4) 0.0 (S) 32 O 12 AL(0.5) 35 O (0.4) 0.0 (S) 35 O 12 AL(0.5) 32 O (0.4) 0.0 115 621.9862 (AU ) (B) 33 O 9 AL(0.3) 51 O (0.7) 0.0 (B) 38 O 9 AL(0.3) 51 O (0.7) 0.0 (B) 34 O 10 AL(0.3) 52 O (0.7) 0.0 (B) 37 O 10 AL(0.3) 52 O (0.7) 0.0 (B) 31 O 11 AL(0.3) 53 O (0.7) 0.0 (B) 36 O 11 AL(0.3) 53 O (0.7) 0.0 (B) 32 O 12 AL(0.3) 54 O (0.7) 0.0 (B) 35 O 12 AL(0.3) 54 O (0.7) 0.0 116 625.8584 (B1U) (S) 33 O 9 AL(0.8) 38 O (0.1) 0.1 (S) 38 O 9 AL(0.8) 33 O (0.1) 0.0 (S) 34 O 10 AL(0.8) 37 O (0.1) 0.0 (S) 37 O 10 AL(0.8) 34 O (0.1) 0.0 (S) 31 O 11 AL(0.8) 36 O (0.1) 0.0 (S) 36 O 11 AL(0.8) 31 O (0.1) 0.0 (S) 32 O 12 AL(0.8) 35 O (0.1) 0.0 (S) 35 O 12 AL(0.8) 32 O (0.1) 0.0 117 630.9981 (B3G) (S) 33 O 9 AL(0.7) 38 O (0.3) 0.0 (S) 38 O 9 AL(0.7) 33 O (0.3) 0.0 (S) 34 O 10 AL(0.7) 37 O (0.3) 0.0 (S) 37 O 10 AL(0.7) 34 O (0.3) 0.0 (S) 31 O 11 AL(0.7) 36 O (0.3) 0.0 (S) 36 O 11 AL(0.7) 31 O (0.3) 0.0 (S) 32 O 12 AL(0.7) 35 O (0.3) 0.0 (S) 35 O 12 AL(0.7) 32 O (0.3) 0.0 118 636.2483 (AG ) (S) 39 O 1 MG(0.8) 41 O (0.2) 0.0 (S) 41 O 1 MG(0.8) 39 O (0.2) -0.1 (S) 40 O 2 MG(0.8) 42 O (0.2) 0.0 (S) 42 O 2 MG(0.8) 40 O (0.2) 0.0 (S) 43 O 3 MG(0.8) 45 O (0.2) 0.0 (S) 45 O 3 MG(0.8) 43 O (0.2) 0.0 (S) 44 O 4 MG(0.8) 46 O (0.2) 0.0 (S) 46 O 4 MG(0.8) 44 O (0.2) 0.0 (B) 51 O 15 SI(0.1) 55 O (0.9) 0.0 (B) 16 SI 52 O (0.1) 10 AL(0.9) 0.0 (B) 53 O 17 SI(0.1) 57 O (0.9) 0.0 (B) 54 O 18 SI(0.1) 58 O (0.9) 0.0 (B) 19 SI 42 O (0.3) 6 AL(0.7) 0.0 (B) 19 SI 45 O (0.3) 8 AL(0.7) 0.0 (B) 20 SI 41 O (0.3) 6 AL(0.7) -0.1 (B) 20 SI 46 O (0.3) 8 AL(0.7) 0.0 (B) 21 SI 40 O (0.3) 5 AL(0.7) 0.0 (B) 21 SI 43 O (0.3) 7 AL(0.7) 0.0 (B) 22 SI 39 O (0.3) 5 AL(0.7) 0.0 (B) 22 SI 44 O (0.3) 7 AL(0.7) 0.0 119 663.9417 (B3G) (S) 25 O 5 AL(0.7) 26 O (0.2) 0.0 (S) 26 O 5 AL(0.7) 25 O (0.2) 0.0 (S) 23 O 6 AL(0.7) 24 O (0.2) 0.0 (S) 24 O 6 AL(0.7) 23 O (0.2) 0.0 (S) 29 O 7 AL(0.7) 30 O (0.2) 0.0 (S) 30 O 7 AL(0.7) 29 O (0.2) 0.0 (S) 27 O 8 AL(0.7) 28 O (0.2) 0.0 (S) 28 O 8 AL(0.7) 27 O (0.2) 0.0 120 671.8840 (B2G) (S) 39 O 5 AL(0.6) 26 O (0.3) 0.0 (S) 40 O 5 AL(0.6) 25 O (0.3) 0.0 (S) 41 O 6 AL(0.6) 24 O (0.3) 0.0 (S) 42 O 6 AL(0.6) 23 O (0.3) 0.0 (S) 43 O 7 AL(0.6) 30 O (0.3) 0.0 (S) 44 O 7 AL(0.6) 29 O (0.3) -0.1 (S) 45 O 8 AL(0.6) 28 O (0.3) 0.0 (S) 46 O 8 AL(0.6) 27 O (0.3) 0.0 121 672.8022 (B3U) (S) 48 O 9 AL(0.7) 51 O (0.3) 0.0 (S) 47 O 10 AL(0.7) 52 O (0.3) 0.0 (S) 11 AL 50 O (0.7) 22 SI(0.3) -0.1 (S) 12 AL 49 O (0.7) 21 SI(0.3) 0.0 122 688.4036 (AG ) (S) 48 O 9 AL(0.5) 51 O (0.5) 0.0 (S) 47 O 10 AL(0.5) 52 O (0.5) 0.0 (S) 11 AL 50 O (0.5) 22 SI(0.5) 0.0 (S) 12 AL 49 O (0.5) 21 SI(0.5) 0.0 123 690.3724 (B2U) (S) 39 O 5 AL(0.9) 0.0 (S) 40 O 5 AL(0.9) 0.0 (S) 41 O 6 AL(0.9) 0.0 (S) 42 O 6 AL(0.9) 0.0 (S) 43 O 7 AL(0.9) 0.0 (S) 44 O 7 AL(0.9) 0.0 (S) 45 O 8 AL(0.9) 0.0 (S) 46 O 8 AL(0.9) 0.0 (O) 42 O 19 SI(0.1) 55 O (0.7) 0.0 (O) 45 O 19 SI(0.1) 55 O (0.7) 0.0 (B) 47 O 19 SI(0.1) 55 O (0.9) 0.0 (O) 41 O 20 SI(0.1) 56 O (0.7) 0.0 (O) 46 O 20 SI(0.1) 56 O (0.7) 0.0 (B) 48 O 20 SI(0.1) 56 O (0.9) 0.0 (O) 40 O 21 SI(0.1) 57 O (0.7) -0.1 (O) 43 O 21 SI(0.1) 57 O (0.7) 0.0 (B) 21 SI 49 O (0.1) 12 AL(0.9) 0.0 (O) 39 O 22 SI(0.1) 58 O (0.7) 0.0 (O) 44 O 22 SI(0.1) 58 O (0.7) 0.0 (B) 22 SI 50 O (0.1) 11 AL(0.9) 0.0 124 705.3465 (B1G) (B) 9 AL 33 O (0.1) 2 MG(0.9) 0.0 (B) 9 AL 38 O (0.1) 3 MG(0.9) 0.0 (S) 48 O 9 AL(1.0) 0.0 (B) 10 AL 34 O (0.1) 1 MG(0.9) 0.0 (B) 10 AL 37 O (0.1) 4 MG(0.9) 0.0 (S) 47 O 10 AL(1.0) 0.1 (B) 11 AL 31 O (0.1) 2 MG(0.9) 0.0 (B) 11 AL 36 O (0.1) 3 MG(0.9) 0.0 (S) 50 O 11 AL(1.0) -0.2 (B) 12 AL 32 O (0.1) 1 MG(0.9) 0.0 (B) 12 AL 35 O (0.1) 4 MG(0.9) 0.0 (S) 49 O 12 AL(1.0) 0.1 125 706.7811 (AU ) (S) 25 O 5 AL(0.8) 26 O (0.2) 0.0 (S) 26 O 5 AL(0.8) 25 O (0.2) 0.0 (S) 39 O 5 AL(0.8) 40 O (0.2) 0.0 (S) 40 O 5 AL(0.8) 39 O (0.2) 0.0 (S) 23 O 6 AL(0.8) 24 O (0.2) 0.0 (S) 24 O 6 AL(0.8) 23 O (0.2) 0.0 (S) 41 O 6 AL(0.8) 42 O (0.2) 0.0 (S) 42 O 6 AL(0.8) 41 O (0.2) 0.0 (S) 29 O 7 AL(0.8) 30 O (0.2) 0.0 (S) 30 O 7 AL(0.8) 29 O (0.2) 0.0 (S) 43 O 7 AL(0.8) 44 O (0.2) 0.0 (S) 44 O 7 AL(0.8) 43 O (0.2) 0.0 (S) 27 O 8 AL(0.8) 28 O (0.2) 0.0 (S) 28 O 8 AL(0.8) 27 O (0.2) 0.0 (S) 45 O 8 AL(0.8) 46 O (0.2) 0.0 (S) 46 O 8 AL(0.8) 45 O (0.2) -0.1 126 711.8569 (B2U) (S) 5 AL 25 O (0.6) 15 SI(0.4) 0.0 (S) 5 AL 26 O (0.6) 16 SI(0.4) 0.0 (S) 6 AL 23 O (0.6) 17 SI(0.4) 0.0 (S) 6 AL 24 O (0.6) 18 SI(0.4) 0.0 (S) 7 AL 29 O (0.6) 16 SI(0.4) 0.0 (S) 7 AL 30 O (0.6) 15 SI(0.4) 0.0 (S) 8 AL 27 O (0.6) 18 SI(0.4) 0.0 (S) 8 AL 28 O (0.6) 17 SI(0.4) 0.0 (S) 48 O 9 AL(0.9) 0.0 (S) 47 O 10 AL(0.9) 0.0 (S) 50 O 11 AL(0.9) -0.1 (S) 49 O 12 AL(0.9) 0.0 (S) 19 SI 55 O (0.8) 15 SI(0.2) 0.0 (S) 20 SI 56 O (0.8) 16 SI(0.2) 0.0 (S) 21 SI 57 O (0.8) 17 SI(0.2) 0.0 (S) 22 SI 58 O (0.8) 18 SI(0.2) 0.0 127 716.9671 (B1U) (S) 25 O 5 AL(0.7) 26 O (0.2) 0.0 (S) 26 O 5 AL(0.7) 25 O (0.2) 0.0 (S) 39 O 5 AL(0.7) 40 O (0.2) 0.0 (S) 40 O 5 AL(0.7) 39 O (0.2) 0.0 (S) 23 O 6 AL(0.7) 24 O (0.2) 0.0 (S) 24 O 6 AL(0.7) 23 O (0.2) 0.0 (S) 41 O 6 AL(0.7) 42 O (0.2) 0.0 (S) 42 O 6 AL(0.7) 41 O (0.2) 0.0 (S) 29 O 7 AL(0.7) 30 O (0.2) 0.0 (S) 30 O 7 AL(0.7) 29 O (0.2) 0.0 (S) 43 O 7 AL(0.7) 44 O (0.2) 0.0 (S) 44 O 7 AL(0.7) 43 O (0.2) 0.0 (S) 27 O 8 AL(0.7) 28 O (0.2) 0.0 (S) 28 O 8 AL(0.7) 27 O (0.2) 0.0 (S) 45 O 8 AL(0.7) 46 O (0.2) 0.0 (S) 46 O 8 AL(0.7) 45 O (0.2) -0.1 128 728.3854 (AG ) (S) 48 O 9 AL(0.9) 0.0 (S) 47 O 10 AL(0.9) 0.1 (S) 50 O 11 AL(0.9) -0.1 (S) 49 O 12 AL(0.9) 0.1 (B) 25 O 15 SI(0.0) 51 O (0.9) 0.0 (B) 30 O 15 SI(0.0) 51 O (0.9) 0.0 (B) 26 O 16 SI(0.0) 52 O (0.9) 0.0 (B) 29 O 16 SI(0.0) 52 O (0.9) 0.0 (B) 23 O 17 SI(0.0) 53 O (0.9) 0.0 (B) 28 O 17 SI(0.0) 53 O (0.9) 0.0 (B) 24 O 18 SI(0.0) 54 O (0.9) 0.0 (B) 27 O 18 SI(0.0) 54 O (0.9) 0.0 129 737.0089 (B1G) (B) 15 SI 25 O (0.1) 1 MG(0.9) 0.0 (B) 15 SI 30 O (0.1) 4 MG(0.9) 0.0 (B) 16 SI 26 O (0.1) 2 MG(0.9) 0.0 (B) 16 SI 29 O (0.1) 3 MG(0.9) 0.0 (B) 17 SI 23 O (0.1) 1 MG(0.9) 0.0 (B) 17 SI 28 O (0.1) 4 MG(0.9) 0.0 (B) 18 SI 24 O (0.1) 2 MG(0.9) 0.0 (B) 18 SI 27 O (0.1) 3 MG(0.9) 0.0 130 741.9026 (AG ) (B) 25 O 15 SI(0.0) 55 O (0.9) 0.0 (B) 30 O 15 SI(0.0) 55 O (0.9) 0.0 (B) 26 O 16 SI(0.0) 56 O (0.9) 0.0 (B) 29 O 16 SI(0.0) 56 O (0.9) 0.0 (B) 23 O 17 SI(0.0) 57 O (0.9) 0.0 (B) 28 O 17 SI(0.0) 57 O (0.9) 0.0 (B) 24 O 18 SI(0.0) 58 O (0.9) 0.0 (B) 27 O 18 SI(0.0) 58 O (0.9) 0.0 (B) 19 SI 42 O (0.0) 2 MG(1.0) -0.1 (B) 19 SI 45 O (0.0) 3 MG(1.0) 0.0 (B) 20 SI 41 O (0.0) 1 MG(1.0) -0.1 (B) 20 SI 46 O (0.0) 4 MG(1.0) 0.0 (B) 21 SI 40 O (0.0) 2 MG(1.0) 0.0 (B) 21 SI 43 O (0.0) 3 MG(1.0) 0.0 (B) 22 SI 39 O (0.0) 1 MG(1.0) 0.0 (B) 22 SI 44 O (0.0) 4 MG(1.0) 0.0 131 755.6839 (B3G) (B) 25 O 5 AL(0.4) 39 O (0.6) 0.0 (B) 26 O 5 AL(0.4) 40 O (0.6) 0.0 (S) 5 AL 39 O (0.6) 22 SI(0.4) 0.0 (S) 5 AL 40 O (0.6) 21 SI(0.4) 0.0 (B) 23 O 6 AL(0.4) 41 O (0.6) 0.0 (B) 24 O 6 AL(0.4) 42 O (0.6) 0.0 (S) 6 AL 41 O (0.6) 20 SI(0.4) 0.0 (S) 6 AL 42 O (0.6) 19 SI(0.4) -0.1 (B) 29 O 7 AL(0.4) 43 O (0.6) 0.0 (B) 30 O 7 AL(0.4) 44 O (0.6) 0.0 (S) 7 AL 43 O (0.6) 21 SI(0.4) 0.1 (S) 7 AL 44 O (0.6) 22 SI(0.4) -0.1 (B) 27 O 8 AL(0.4) 45 O (0.6) 0.0 (B) 28 O 8 AL(0.4) 46 O (0.6) 0.0 (S) 8 AL 45 O (0.6) 19 SI(0.4) 0.0 (S) 8 AL 46 O (0.6) 20 SI(0.4) -0.1 132 759.7064 (B1G) (B) 42 O 19 SI(0.1) 55 O (0.9) -0.1 (B) 45 O 19 SI(0.1) 55 O (0.9) 0.0 (B) 41 O 20 SI(0.1) 56 O (0.9) -0.1 (B) 46 O 20 SI(0.1) 56 O (0.9) 0.0 (B) 40 O 21 SI(0.1) 57 O (0.9) 0.0 (B) 43 O 21 SI(0.1) 57 O (0.9) 0.0 (B) 39 O 22 SI(0.1) 58 O (0.9) 0.0 (B) 44 O 22 SI(0.1) 58 O (0.9) 0.0 133 761.9336 (B3U) (B) 15 SI 25 O (0.0) 1 MG(0.9) 0.0 (B) 15 SI 30 O (0.0) 4 MG(0.9) 0.0 (B) 16 SI 26 O (0.0) 2 MG(0.9) 0.0 (B) 16 SI 29 O (0.0) 3 MG(0.9) 0.0 (B) 17 SI 23 O (0.0) 1 MG(0.9) 0.0 (B) 17 SI 28 O (0.0) 4 MG(0.9) 0.0 (B) 18 SI 24 O (0.0) 2 MG(0.9) 0.0 (B) 18 SI 27 O (0.0) 3 MG(0.9) 0.0 134 770.2159 (B2G) (S) 5 AL 25 O (0.7) 15 SI(0.3) 0.0 (S) 5 AL 26 O (0.7) 16 SI(0.3) 0.0 (S) 6 AL 23 O (0.7) 17 SI(0.3) 0.0 (S) 6 AL 24 O (0.7) 18 SI(0.3) 0.0 (S) 7 AL 29 O (0.7) 16 SI(0.3) 0.0 (S) 7 AL 30 O (0.7) 15 SI(0.3) 0.0 (S) 8 AL 27 O (0.7) 18 SI(0.3) 0.0 (S) 8 AL 28 O (0.7) 17 SI(0.3) 0.0 (B) 31 O 13 SI(0.1) 33 O (0.9) 0.0 (B) 13 SI 32 O (0.1) 1 MG(0.9) 0.0 (B) 33 O 13 SI(0.1) 31 O (0.9) 0.0 (B) 34 O 13 SI(0.1) 32 O (0.9) 0.0 (B) 35 O 14 SI(0.1) 37 O (0.9) 0.0 (B) 36 O 14 SI(0.1) 38 O (0.9) 0.0 (B) 37 O 14 SI(0.1) 35 O (0.9) 0.0 (B) 14 SI 38 O (0.1) 3 MG(0.9) 0.0 135 778.4303 (B2U) (B) 31 O 13 SI(0.1) 33 O (0.9) 0.0 (B) 13 SI 32 O (0.1) 1 MG(0.9) 0.0 (B) 33 O 13 SI(0.1) 31 O (0.9) 0.0 (B) 13 SI 34 O (0.1) 1 MG(0.9) 0.0 (B) 14 SI 35 O (0.1) 4 MG(0.9) 0.0 (B) 36 O 14 SI(0.1) 38 O (0.9) 0.0 (B) 37 O 14 SI(0.1) 35 O (0.9) 0.0 (B) 14 SI 38 O (0.1) 3 MG(0.9) 0.0 136 783.8259 (B3U) (B) 39 O 5 AL(0.4) 2 MG(0.6) 0.0 (B) 40 O 5 AL(0.4) 1 MG(0.6) 0.0 (B) 41 O 6 AL(0.4) 2 MG(0.6) 0.0 (B) 42 O 6 AL(0.4) 1 MG(0.6) -0.1 (B) 43 O 7 AL(0.4) 4 MG(0.6) 0.1 (B) 44 O 7 AL(0.4) 3 MG(0.6) -0.1 (B) 45 O 8 AL(0.4) 4 MG(0.6) 0.0 (B) 46 O 8 AL(0.4) 3 MG(0.6) -0.1 (B) 42 O 19 SI(0.1) 55 O (0.9) -0.1 (B) 45 O 19 SI(0.1) 55 O (0.9) 0.0 (B) 41 O 20 SI(0.1) 56 O (0.9) -0.1 (B) 46 O 20 SI(0.1) 56 O (0.9) 0.1 (B) 40 O 21 SI(0.1) 57 O (0.9) 0.0 (B) 43 O 21 SI(0.1) 57 O (0.9) 0.0 (B) 39 O 22 SI(0.1) 58 O (0.9) 0.0 (B) 44 O 22 SI(0.1) 58 O (0.9) 0.0 137 816.8635 (B2G) (S) 5 AL 25 O (0.6) 15 SI(0.4) 0.0 (S) 5 AL 26 O (0.6) 16 SI(0.4) 0.0 (S) 5 AL 39 O (0.6) 22 SI(0.4) 0.0 (S) 5 AL 40 O (0.6) 21 SI(0.4) 0.0 (S) 6 AL 23 O (0.6) 17 SI(0.4) 0.0 (S) 6 AL 24 O (0.6) 18 SI(0.4) 0.0 (S) 6 AL 41 O (0.6) 20 SI(0.4) 0.0 (S) 6 AL 42 O (0.6) 19 SI(0.4) -0.1 (S) 7 AL 29 O (0.6) 16 SI(0.4) 0.0 (S) 7 AL 30 O (0.6) 15 SI(0.4) 0.0 (S) 7 AL 43 O (0.6) 21 SI(0.4) 0.0 (S) 7 AL 44 O (0.6) 22 SI(0.4) 0.0 (S) 8 AL 27 O (0.6) 18 SI(0.4) 0.0 (S) 8 AL 28 O (0.6) 17 SI(0.4) 0.0 (S) 8 AL 45 O (0.6) 19 SI(0.4) 0.0 (S) 8 AL 46 O (0.6) 20 SI(0.4) -0.1 (B) 13 SI 31 O (0.0) 11 AL(1.0) 0.0 (B) 13 SI 32 O (0.0) 12 AL(1.0) 0.0 (B) 13 SI 33 O (0.0) 9 AL(1.0) 0.0 (B) 13 SI 34 O (0.0) 10 AL(1.0) 0.0 (B) 14 SI 35 O (0.0) 12 AL(1.0) 0.0 (B) 14 SI 36 O (0.0) 11 AL(1.0) 0.0 (B) 14 SI 37 O (0.0) 10 AL(1.0) 0.0 (B) 14 SI 38 O (0.0) 9 AL(1.0) 0.0 138 846.2795 (B2U) (B) 25 O 5 AL(0.3) 39 O (0.7) 0.0 (B) 26 O 5 AL(0.3) 40 O (0.7) 0.0 (B) 39 O 5 AL(0.3) 2 MG(0.7) 0.0 (B) 40 O 5 AL(0.3) 1 MG(0.7) 0.0 (B) 23 O 6 AL(0.3) 41 O (0.7) 0.0 (B) 24 O 6 AL(0.3) 42 O (0.7) 0.0 (B) 41 O 6 AL(0.3) 2 MG(0.7) 0.0 (B) 42 O 6 AL(0.3) 1 MG(0.7) 0.0 (B) 29 O 7 AL(0.3) 43 O (0.7) 0.0 (B) 30 O 7 AL(0.3) 44 O (0.7) 0.0 (B) 43 O 7 AL(0.3) 4 MG(0.7) 0.0 (B) 44 O 7 AL(0.3) 3 MG(0.7) 0.0 (B) 27 O 8 AL(0.3) 45 O (0.7) 0.0 (B) 28 O 8 AL(0.3) 46 O (0.7) 0.0 (B) 45 O 8 AL(0.3) 4 MG(0.7) 0.0 (B) 46 O 8 AL(0.3) 3 MG(0.7) -0.1 139 902.1617 (B3G) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) -0.1 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) -0.1 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 140 906.2879 (B2G) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) -0.1 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) -0.1 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 141 908.8577 (B1U) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) 0.0 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) 0.0 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 142 909.3702 (B3G) (S) 31 O 13 SI(0.7) 34 O (0.3) 0.0 (S) 32 O 13 SI(0.7) 33 O (0.3) 0.0 (S) 33 O 13 SI(0.7) 32 O (0.3) 0.0 (S) 34 O 13 SI(0.7) 31 O (0.3) 0.0 (S) 35 O 14 SI(0.7) 38 O (0.3) 0.0 (S) 36 O 14 SI(0.7) 37 O (0.3) 0.0 (S) 37 O 14 SI(0.7) 36 O (0.3) 0.0 (S) 38 O 14 SI(0.7) 35 O (0.3) 0.0 143 910.1619 (AU ) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) 0.0 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) -0.1 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 144 915.1047 (B3U) (S) 25 O 5 AL(0.5) 39 O (0.4) 0.0 (S) 26 O 5 AL(0.5) 40 O (0.4) 0.0 (S) 39 O 5 AL(0.7) 2 MG(0.2) 0.0 (S) 40 O 5 AL(0.7) 1 MG(0.2) 0.0 (S) 23 O 6 AL(0.5) 41 O (0.4) 0.0 (S) 24 O 6 AL(0.5) 42 O (0.4) 0.0 (S) 41 O 6 AL(0.7) 2 MG(0.2) 0.0 (S) 42 O 6 AL(0.7) 1 MG(0.2) 0.0 (S) 29 O 7 AL(0.5) 43 O (0.4) 0.0 (S) 30 O 7 AL(0.5) 44 O (0.4) 0.0 (S) 43 O 7 AL(0.7) 4 MG(0.2) -0.1 (S) 44 O 7 AL(0.7) 3 MG(0.2) 0.0 (S) 27 O 8 AL(0.5) 45 O (0.4) 0.0 (S) 28 O 8 AL(0.5) 46 O (0.4) 0.0 (S) 45 O 8 AL(0.7) 4 MG(0.2) 0.0 (S) 46 O 8 AL(0.7) 3 MG(0.2) 0.0 (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.8) 47 O (0.2) 0.0 (S) 45 O 19 SI(0.8) 47 O (0.2) -0.1 (S) 41 O 20 SI(0.8) 48 O (0.2) 0.0 (S) 46 O 20 SI(0.8) 48 O (0.2) 0.0 (S) 40 O 21 SI(0.8) 49 O (0.2) 0.0 (S) 43 O 21 SI(0.8) 49 O (0.2) -0.1 (S) 39 O 22 SI(0.8) 50 O (0.2) -0.1 (S) 44 O 22 SI(0.8) 50 O (0.2) 0.0 145 931.1252 (AG ) (S) 5 AL 25 O (0.5) 15 SI(0.4) 0.0 (S) 5 AL 26 O (0.5) 16 SI(0.4) 0.0 (S) 5 AL 39 O (0.7) 22 SI(0.3) 0.0 (S) 5 AL 40 O (0.7) 21 SI(0.3) 0.0 (S) 6 AL 23 O (0.5) 17 SI(0.4) 0.0 (S) 6 AL 24 O (0.5) 18 SI(0.4) 0.0 (S) 6 AL 41 O (0.7) 20 SI(0.3) 0.0 (S) 6 AL 42 O (0.7) 19 SI(0.3) 0.0 (S) 7 AL 29 O (0.5) 16 SI(0.4) 0.0 (S) 7 AL 30 O (0.5) 15 SI(0.4) 0.0 (S) 7 AL 43 O (0.7) 21 SI(0.3) -0.1 (S) 7 AL 44 O (0.7) 22 SI(0.3) 0.0 (S) 8 AL 27 O (0.5) 18 SI(0.4) 0.0 (S) 8 AL 28 O (0.5) 17 SI(0.4) 0.0 (S) 8 AL 45 O (0.7) 19 SI(0.3) 0.0 (S) 8 AL 46 O (0.7) 20 SI(0.3) 0.0 (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 146 945.1382 (B1U) (S) 31 O 13 SI(0.7) 32 O (0.3) 0.1 (S) 32 O 13 SI(0.7) 31 O (0.3) 0.0 (S) 33 O 13 SI(0.7) 34 O (0.3) 0.1 (S) 34 O 13 SI(0.7) 33 O (0.3) 0.0 (S) 35 O 14 SI(0.7) 36 O (0.3) 0.0 (S) 36 O 14 SI(0.7) 35 O (0.3) 0.0 (S) 37 O 14 SI(0.7) 38 O (0.3) 0.0 (S) 38 O 14 SI(0.7) 37 O (0.3) 0.0 147 963.5452 (B1G) (S) 31 O 13 SI(0.7) 32 O (0.3) 0.0 (S) 32 O 13 SI(0.7) 31 O (0.3) 0.0 (S) 33 O 13 SI(0.7) 34 O (0.3) 0.0 (S) 34 O 13 SI(0.7) 33 O (0.3) 0.0 (S) 35 O 14 SI(0.7) 36 O (0.3) 0.0 (S) 36 O 14 SI(0.7) 35 O (0.3) 0.0 (S) 37 O 14 SI(0.7) 38 O (0.3) 0.0 (S) 38 O 14 SI(0.7) 37 O (0.3) 0.0 (S) 42 O 19 SI(0.9) 0.0 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) 0.0 (S) 46 O 20 SI(0.9) 0.1 (S) 40 O 21 SI(0.9) 0.0 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) 0.0 148 964.7716 (B3U) (S) 31 O 13 SI(0.7) 34 O (0.3) 0.0 (S) 32 O 13 SI(0.7) 33 O (0.3) 0.0 (S) 33 O 13 SI(0.7) 32 O (0.3) 0.0 (S) 34 O 13 SI(0.7) 31 O (0.3) 0.0 (S) 35 O 14 SI(0.7) 38 O (0.3) 0.0 (S) 36 O 14 SI(0.7) 37 O (0.3) 0.0 (S) 37 O 14 SI(0.7) 36 O (0.3) 0.0 (S) 38 O 14 SI(0.7) 35 O (0.3) 0.0 149 970.3805 (B2U) (S) 25 O 15 SI(0.8) 30 O (0.1) 0.0 (S) 30 O 15 SI(0.8) 25 O (0.1) 0.0 (S) 26 O 16 SI(0.8) 29 O (0.1) 0.0 (S) 29 O 16 SI(0.8) 26 O (0.1) 0.0 (S) 23 O 17 SI(0.8) 28 O (0.1) 0.0 (S) 28 O 17 SI(0.8) 23 O (0.1) 0.0 (S) 24 O 18 SI(0.8) 27 O (0.1) 0.0 (S) 27 O 18 SI(0.8) 24 O (0.1) 0.0 (S) 42 O 19 SI(0.8) 45 O (0.1) 0.0 (S) 45 O 19 SI(0.8) 42 O (0.1) -0.1 (S) 41 O 20 SI(0.8) 46 O (0.1) 0.0 (S) 46 O 20 SI(0.8) 41 O (0.1) 0.1 (S) 40 O 21 SI(0.8) 43 O (0.1) 0.0 (S) 43 O 21 SI(0.8) 40 O (0.1) -0.1 (S) 39 O 22 SI(0.8) 44 O (0.1) -0.1 (S) 44 O 22 SI(0.8) 39 O (0.1) 0.0 150 977.5961 (B3G) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) -0.1 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) -0.1 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 151 979.1124 (B2U) (S) 39 O 5 AL(1.0) 0.0 (S) 40 O 5 AL(1.0) 0.0 (S) 41 O 6 AL(1.0) 0.0 (S) 42 O 6 AL(1.0) 0.0 (S) 43 O 7 AL(1.0) 0.0 (S) 44 O 7 AL(1.0) 0.0 (S) 45 O 8 AL(1.0) 0.0 (S) 46 O 8 AL(1.0) 0.0 (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) 0.0 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) 0.0 (S) 46 O 20 SI(0.9) 0.1 (S) 40 O 21 SI(0.9) 0.0 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) 0.0 152 984.4347 (AU ) (S) 33 O 9 AL(0.9) 0.0 (S) 38 O 9 AL(0.9) 0.0 (S) 34 O 10 AL(0.9) 0.0 (S) 37 O 10 AL(0.9) 0.0 (S) 31 O 11 AL(0.9) 0.1 (S) 36 O 11 AL(0.9) 0.0 (S) 32 O 12 AL(0.9) 0.0 (S) 35 O 12 AL(0.9) 0.1 153 987.8548 (AG ) (S) 33 O 9 AL(0.8) 51 O (0.2) 0.0 (S) 38 O 9 AL(0.8) 51 O (0.2) 0.0 (S) 34 O 10 AL(0.8) 52 O (0.2) 0.0 (S) 37 O 10 AL(0.8) 52 O (0.2) 0.0 (S) 31 O 11 AL(0.8) 53 O (0.2) 0.1 (S) 36 O 11 AL(0.8) 53 O (0.2) 0.0 (S) 32 O 12 AL(0.8) 54 O (0.2) 0.0 (S) 35 O 12 AL(0.8) 54 O (0.2) 0.1 154 987.8705 (B2G) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) 0.0 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) 0.0 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) 0.0 155 988.6330 (B1G) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 156 1014.8141 (AG ) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) 0.0 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) 0.0 (S) 46 O 20 SI(0.9) 0.1 (S) 40 O 21 SI(0.9) 0.0 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) 0.0 157 1015.1952 (B2G) (S) 31 O 13 SI(0.9) 0.1 (S) 32 O 13 SI(0.9) 0.0 (S) 33 O 13 SI(0.9) 0.0 (S) 34 O 13 SI(0.9) 0.0 (S) 35 O 14 SI(0.9) 0.0 (S) 36 O 14 SI(0.9) 0.0 (S) 37 O 14 SI(0.9) 0.0 (S) 38 O 14 SI(0.9) 0.0 158 1015.2143 (B3U) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) 0.0 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) 0.0 (S) 46 O 20 SI(0.9) 0.1 (S) 40 O 21 SI(0.9) 0.0 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) 0.0 159 1025.0226 (B1U) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) -0.1 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) -0.1 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 160 1035.9359 (B1G) (S) 31 O 13 SI(0.6) 32 O (0.4) 0.0 (S) 32 O 13 SI(0.6) 31 O (0.4) 0.0 (S) 33 O 13 SI(0.6) 34 O (0.4) 0.0 (S) 34 O 13 SI(0.6) 33 O (0.4) 0.0 (S) 35 O 14 SI(0.6) 36 O (0.4) 0.0 (S) 36 O 14 SI(0.6) 35 O (0.4) 0.0 (S) 37 O 14 SI(0.6) 38 O (0.4) 0.0 (S) 38 O 14 SI(0.6) 37 O (0.4) 0.0 161 1047.9539 (B2U) (S) 31 O 13 SI(0.9) 0.1 (S) 32 O 13 SI(0.9) 0.0 (S) 33 O 13 SI(0.9) 0.0 (S) 34 O 13 SI(0.9) 0.0 (S) 35 O 14 SI(0.9) 0.0 (S) 36 O 14 SI(0.9) 0.0 (S) 37 O 14 SI(0.9) 0.0 (S) 38 O 14 SI(0.9) 0.0 162 1071.3151 (AU ) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) -0.1 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) -0.1 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 163 1128.9554 (AG ) (S) 51 O 15 SI(1.0) 0.0 (S) 52 O 16 SI(1.0) 0.0 (S) 53 O 17 SI(1.0) 0.0 (S) 54 O 18 SI(1.0) 0.0 164 1130.7386 (B1G) (S) 51 O 15 SI(1.0) 0.0 (S) 52 O 16 SI(1.0) 0.0 (S) 53 O 17 SI(1.0) 0.0 (S) 54 O 18 SI(1.0) 0.0 165 1149.6359 (B3U) (S) 51 O 9 AL(1.0) 0.0 (S) 52 O 10 AL(1.0) 0.0 (S) 53 O 11 AL(1.0) 0.1 (S) 54 O 12 AL(1.0) 0.1 (S) 51 O 15 SI(1.0) 0.0 (S) 52 O 16 SI(1.0) 0.0 (S) 53 O 17 SI(1.0) 0.0 (S) 54 O 18 SI(1.0) 0.0 166 1156.6356 (B2U) (S) 51 O 15 SI(1.0) 0.0 (S) 52 O 16 SI(1.0) 0.0 (S) 53 O 17 SI(1.0) 0.0 (S) 54 O 18 SI(1.0) 0.0 167 1170.0097 (B3U) (S) 55 O 15 SI(1.0) 0.0 (S) 56 O 16 SI(1.0) 0.0 (S) 57 O 17 SI(1.0) 0.0 (S) 58 O 18 SI(1.0) 0.0 168 1175.5552 (B2U) (S) 55 O 15 SI(1.0) 0.0 (S) 56 O 16 SI(1.0) 0.0 (S) 57 O 17 SI(1.0) 0.0 (S) 58 O 18 SI(1.0) 0.0 (S) 55 O 19 SI(1.0) 0.0 (S) 56 O 20 SI(1.0) 0.0 (S) 57 O 21 SI(1.0) 0.0 (S) 58 O 22 SI(1.0) 0.0 169 1176.1336 (B1G) (S) 55 O 15 SI(1.0) 0.0 (S) 56 O 16 SI(1.0) 0.0 (S) 57 O 17 SI(1.0) 0.0 (S) 58 O 18 SI(1.0) 0.0 (S) 55 O 19 SI(1.0) 0.0 (S) 56 O 20 SI(1.0) 0.0 (S) 57 O 21 SI(1.0) 0.0 (S) 58 O 22 SI(1.0) 0.0 170 1176.7623 (AG ) (S) 55 O 15 SI(1.0) 0.0 (S) 56 O 16 SI(1.0) 0.0 (S) 57 O 17 SI(1.0) 0.0 (S) 58 O 18 SI(1.0) 0.0 (S) 55 O 19 SI(1.0) 0.0 (S) 56 O 20 SI(1.0) 0.0 (S) 57 O 21 SI(1.0) 0.0 (S) 58 O 22 SI(1.0) 0.0 171 1190.9563 (B3U) (S) 47 O 19 SI(1.0) 0.1 (S) 48 O 20 SI(1.0) -0.2 (S) 49 O 21 SI(1.0) 0.1 (S) 50 O 22 SI(1.0) 0.0 172 1194.9448 (B2U) (S) 47 O 19 SI(1.0) 0.2 (S) 48 O 20 SI(1.0) -0.2 (S) 49 O 21 SI(1.0) 0.2 (S) 50 O 22 SI(1.0) 0.0 173 1209.8635 (AG ) (S) 47 O 19 SI(1.0) 0.2 (S) 48 O 20 SI(1.0) -0.2 (S) 49 O 21 SI(1.0) 0.2 (S) 50 O 22 SI(1.0) 0.0 174 1212.6108 (B1G) (S) 47 O 19 SI(1.0) 0.2 (S) 48 O 20 SI(1.0) -0.2 (S) 49 O 21 SI(1.0) 0.2 (S) 50 O 22 SI(1.0) 0.0 NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES FREQ(CM**-1) -2.66 -2.37 -1.60 94.41 99.18 113.78 AT. 1 MG X 0.0000 0.2087 0.0000 -0.0082 0.0000 0.0000 Y 0.1955 0.0000 -0.0004 0.0000 -0.0118 0.0013 Z -0.0007 0.0000 0.2531 0.0000 0.0019 0.0018 AT. 2 MG X 0.0000 0.2087 0.0000 -0.0082 0.0000 0.0000 Y 0.1955 0.0000 0.0004 0.0000 -0.0118 -0.0013 Z 0.0007 0.0000 0.2531 0.0000 -0.0019 0.0018 AT. 3 MG X 0.0000 0.2087 0.0000 0.0082 0.0000 0.0000 Y 0.1955 0.0000 -0.0004 0.0000 0.0118 0.0013 Z -0.0007 0.0000 0.2531 0.0000 -0.0019 0.0018 AT. 4 MG X 0.0000 0.2087 0.0000 0.0082 0.0000 0.0000 Y 0.1955 0.0000 0.0004 0.0000 0.0118 -0.0013 Z 0.0007 0.0000 0.2531 0.0000 0.0019 0.0018 AT. 5 AL X 0.0011 0.2086 0.0000 0.0293 0.0326 0.0000 Y 0.1965 0.0003 0.0000 0.0288 -0.0012 0.0000 Z 0.0000 0.0000 0.2543 0.0000 0.0000 -0.0278 AT. 6 AL X -0.0011 0.2086 0.0000 0.0293 -0.0326 0.0000 Y 0.1965 -0.0003 0.0000 -0.0288 -0.0012 0.0000 Z 0.0000 0.0000 0.2543 0.0000 0.0000 -0.0278 AT. 7 AL X 0.0011 0.2086 0.0000 -0.0293 -0.0326 0.0000 Y 0.1965 0.0003 0.0000 -0.0288 0.0012 0.0000 Z 0.0000 0.0000 0.2543 0.0000 0.0000 -0.0278 AT. 8 AL X -0.0011 0.2086 0.0000 -0.0293 0.0326 0.0000 Y 0.1965 -0.0003 0.0000 0.0288 0.0012 0.0000 Z 0.0000 0.0000 0.2543 0.0000 0.0000 -0.0278 AT. 9 AL X -0.0006 0.2083 0.0000 0.0000 0.0000 0.0000 Y 0.1975 0.0003 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2543 -0.0008 0.0290 0.0333 AT. 10 AL X -0.0006 0.2083 0.0000 0.0000 0.0000 0.0000 Y 0.1975 0.0003 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2543 0.0008 -0.0290 0.0333 AT. 11 AL X 0.0006 0.2083 0.0000 0.0000 0.0000 0.0000 Y 0.1975 -0.0003 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2543 0.0008 0.0290 0.0333 AT. 12 AL X 0.0006 0.2083 0.0000 0.0000 0.0000 0.0000 Y 0.1975 -0.0003 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2543 -0.0008 -0.0290 0.0333 AT. 13 SI X 0.0000 0.2074 0.0000 -0.0164 0.0000 0.0000 Y 0.1973 0.0000 0.0000 0.0000 0.0374 0.0000 Z 0.0000 0.0000 0.2540 0.0000 0.0000 0.0514 AT. 14 SI X 0.0000 0.2074 0.0000 0.0164 0.0000 0.0000 Y 0.1973 0.0000 0.0000 0.0000 -0.0374 0.0000 Z 0.0000 0.0000 0.2540 0.0000 0.0000 0.0514 AT. 15 SI X 0.0013 0.2089 0.0000 0.0000 0.0000 0.0000 Y 0.1981 -0.0006 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2546 0.0290 0.0180 -0.0129 AT. 16 SI X 0.0013 0.2089 0.0000 0.0000 0.0000 0.0000 Y 0.1981 -0.0006 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2546 -0.0290 -0.0180 -0.0129 AT. 17 SI X -0.0013 0.2089 0.0000 0.0000 0.0000 0.0000 Y 0.1981 0.0006 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2546 -0.0290 0.0180 -0.0129 AT. 18 SI X -0.0013 0.2089 0.0000 0.0000 0.0000 0.0000 Y 0.1981 0.0006 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2546 0.0290 -0.0180 -0.0129 AT. 19 SI X -0.0012 0.2101 0.0000 0.0000 0.0000 0.0000 Y 0.1957 -0.0011 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2544 0.0324 -0.0146 -0.0184 AT. 20 SI X -0.0012 0.2101 0.0000 0.0000 0.0000 0.0000 Y 0.1957 -0.0011 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2544 -0.0324 0.0146 -0.0184 AT. 21 SI X 0.0012 0.2101 0.0000 0.0000 0.0000 0.0000 Y 0.1957 0.0011 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2544 -0.0324 -0.0146 -0.0184 AT. 22 SI X 0.0012 0.2101 0.0000 0.0000 0.0000 0.0000 Y 0.1957 0.0011 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2544 0.0324 0.0146 -0.0184 AT. 23 O X -0.0011 0.2079 0.0013 0.0182 -0.0359 -0.0224 Y 0.1967 0.0000 0.0000 -0.0200 0.0028 -0.0013 Z 0.0004 -0.0011 0.2545 -0.0122 -0.0075 -0.0281 AT. 24 O X -0.0011 0.2079 -0.0013 0.0182 -0.0359 0.0224 Y 0.1967 0.0000 0.0000 -0.0200 0.0028 0.0013 Z -0.0004 0.0011 0.2545 0.0122 0.0075 -0.0281 AT. 25 O X 0.0011 0.2079 -0.0013 0.0182 0.0359 0.0224 Y 0.1967 0.0000 0.0000 0.0200 0.0028 -0.0013 Z 0.0004 0.0011 0.2545 0.0122 -0.0075 -0.0281 AT. 26 O X 0.0011 0.2079 0.0013 0.0182 0.0359 -0.0224 Y 0.1967 0.0000 0.0000 0.0200 0.0028 0.0013 Z -0.0004 -0.0011 0.2545 -0.0122 0.0075 -0.0281 AT. 27 O X -0.0011 0.2079 0.0013 -0.0182 0.0359 -0.0224 Y 0.1967 0.0000 0.0000 0.0200 -0.0028 -0.0013 Z 0.0004 -0.0011 0.2545 0.0122 0.0075 -0.0281 AT. 28 O X -0.0011 0.2079 -0.0013 -0.0182 0.0359 0.0224 Y 0.1967 0.0000 0.0000 0.0200 -0.0028 0.0013 Z -0.0004 0.0011 0.2545 -0.0122 -0.0075 -0.0281 AT. 29 O X 0.0011 0.2079 -0.0013 -0.0182 -0.0359 0.0224 Y 0.1967 0.0000 0.0000 -0.0200 -0.0028 -0.0013 Z 0.0004 0.0011 0.2545 -0.0122 0.0075 -0.0281 AT. 30 O X 0.0011 0.2079 0.0013 -0.0182 -0.0359 -0.0224 Y 0.1967 0.0000 0.0000 -0.0200 -0.0028 0.0013 Z -0.0004 -0.0011 0.2545 0.0122 -0.0075 -0.0281 AT. 31 O X 0.0002 0.2078 0.0008 -0.0175 -0.0014 0.0183 Y 0.1977 -0.0002 -0.0011 0.0055 0.0296 -0.0175 Z -0.0003 0.0003 0.2543 -0.0047 0.0063 0.0463 AT. 32 O X 0.0002 0.2078 -0.0008 -0.0175 -0.0014 -0.0183 Y 0.1977 -0.0002 0.0011 0.0055 0.0296 0.0175 Z 0.0003 -0.0003 0.2543 0.0047 -0.0063 0.0463 AT. 33 O X -0.0002 0.2078 -0.0008 -0.0175 0.0014 -0.0183 Y 0.1977 0.0002 -0.0011 -0.0055 0.0296 -0.0175 Z -0.0003 -0.0003 0.2543 0.0047 0.0063 0.0463 AT. 34 O X -0.0002 0.2078 0.0008 -0.0175 0.0014 0.0183 Y 0.1977 0.0002 0.0011 -0.0055 0.0296 0.0175 Z 0.0003 0.0003 0.2543 -0.0047 -0.0063 0.0463 AT. 35 O X 0.0002 0.2078 0.0008 0.0175 0.0014 0.0183 Y 0.1977 -0.0002 -0.0011 -0.0055 -0.0296 -0.0175 Z -0.0003 0.0003 0.2543 0.0047 -0.0063 0.0463 AT. 36 O X 0.0002 0.2078 -0.0008 0.0175 0.0014 -0.0183 Y 0.1977 -0.0002 0.0011 -0.0055 -0.0296 0.0175 Z 0.0003 -0.0003 0.2543 -0.0047 0.0063 0.0463 AT. 37 O X -0.0002 0.2078 -0.0008 0.0175 -0.0014 -0.0183 Y 0.1977 0.0002 -0.0011 0.0055 -0.0296 -0.0175 Z -0.0003 -0.0003 0.2543 -0.0047 -0.0063 0.0463 AT. 38 O X -0.0002 0.2078 0.0008 0.0175 -0.0014 0.0183 Y 0.1977 0.0002 0.0011 0.0055 -0.0296 0.0175 Z 0.0003 0.0003 0.2543 0.0047 0.0063 0.0463 AT. 39 O X 0.0002 0.2099 0.0006 0.0188 0.0144 -0.0069 Y 0.1953 0.0011 -0.0013 0.0258 -0.0165 0.0049 Z 0.0003 0.0000 0.2539 0.0095 0.0155 -0.0159 AT. 40 O X 0.0002 0.2099 -0.0006 0.0188 0.0144 0.0069 Y 0.1953 0.0011 0.0013 0.0258 -0.0165 -0.0049 Z -0.0003 0.0000 0.2539 -0.0095 -0.0155 -0.0159 AT. 41 O X -0.0002 0.2099 -0.0006 0.0188 -0.0144 0.0069 Y 0.1953 -0.0011 -0.0013 -0.0258 -0.0165 0.0049 Z 0.0003 0.0000 0.2539 -0.0095 0.0155 -0.0159 AT. 42 O X -0.0002 0.2099 0.0006 0.0188 -0.0144 -0.0069 Y 0.1953 -0.0011 0.0013 -0.0258 -0.0165 -0.0049 Z -0.0003 0.0000 0.2539 0.0095 -0.0155 -0.0159 AT. 43 O X 0.0002 0.2099 0.0006 -0.0188 -0.0144 -0.0069 Y 0.1953 0.0011 -0.0013 -0.0258 0.0165 0.0049 Z 0.0003 0.0000 0.2539 -0.0095 -0.0155 -0.0159 AT. 44 O X 0.0002 0.2099 -0.0006 -0.0188 -0.0144 0.0069 Y 0.1953 0.0011 0.0013 -0.0258 0.0165 -0.0049 Z -0.0003 0.0000 0.2539 0.0095 0.0155 -0.0159 AT. 45 O X -0.0002 0.2099 -0.0006 -0.0188 0.0144 0.0069 Y 0.1953 -0.0011 -0.0013 0.0258 0.0165 0.0049 Z 0.0003 0.0000 0.2539 0.0095 -0.0155 -0.0159 AT. 46 O X -0.0002 0.2099 0.0006 -0.0188 0.0144 -0.0069 Y 0.1953 -0.0011 0.0013 0.0258 0.0165 -0.0049 Z -0.0003 0.0000 0.2539 -0.0095 0.0155 -0.0159 AT. 47 O X -0.0005 0.2085 0.0000 0.0000 0.0000 0.0000 Y 0.1955 -0.0016 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2542 0.0526 -0.0474 -0.0234 AT. 48 O X -0.0005 0.2085 0.0000 0.0000 0.0000 0.0000 Y 0.1955 -0.0016 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2542 -0.0526 0.0474 -0.0234 AT. 49 O X 0.0005 0.2085 0.0000 0.0000 0.0000 0.0000 Y 0.1955 0.0016 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2542 -0.0526 -0.0474 -0.0234 AT. 50 O X 0.0005 0.2085 0.0000 0.0000 0.0000 0.0000 Y 0.1955 0.0016 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2542 0.0526 0.0474 -0.0234 AT. 51 O X 0.0010 0.2081 0.0000 0.0000 0.0000 0.0000 Y 0.1984 -0.0005 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2541 0.0254 0.0628 0.0267 AT. 52 O X 0.0010 0.2081 0.0000 0.0000 0.0000 0.0000 Y 0.1984 -0.0005 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2541 -0.0254 -0.0628 0.0267 AT. 53 O X -0.0010 0.2081 0.0000 0.0000 0.0000 0.0000 Y 0.1984 0.0005 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2541 -0.0254 0.0628 0.0267 AT. 54 O X -0.0010 0.2081 0.0000 0.0000 0.0000 0.0000 Y 0.1984 0.0005 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2541 0.0254 -0.0628 0.0267 AT. 55 O X -0.0003 0.2097 0.0000 0.0000 0.0000 0.0000 Y 0.1970 -0.0011 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2520 0.0729 0.0349 -0.0098 AT. 56 O X -0.0003 0.2097 0.0000 0.0000 0.0000 0.0000 Y 0.1970 -0.0011 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2520 -0.0729 -0.0349 -0.0098 AT. 57 O X 0.0003 0.2097 0.0000 0.0000 0.0000 0.0000 Y 0.1970 0.0011 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2520 -0.0729 0.0349 -0.0098 AT. 58 O X 0.0003 0.2097 0.0000 0.0000 0.0000 0.0000 Y 0.1970 0.0011 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.2520 0.0729 -0.0349 -0.0098 FREQ(CM**-1) 117.22 118.76 127.95 130.77 132.88 133.17 AT. 1 MG X 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0128 Y 0.0000 -0.0021 0.0121 0.0075 0.0000 0.0000 Z 0.0000 -0.0260 -0.0034 0.0060 0.0000 0.0000 AT. 2 MG X 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0128 Y 0.0000 -0.0021 -0.0121 0.0075 0.0000 0.0000 Z 0.0000 0.0260 -0.0034 -0.0060 0.0000 0.0000 AT. 3 MG X 0.0000 0.0000 0.0000 0.0000 0.0117 -0.0128 Y 0.0000 0.0021 -0.0121 0.0075 0.0000 0.0000 Z 0.0000 0.0260 0.0034 0.0060 0.0000 0.0000 AT. 4 MG X 0.0000 0.0000 0.0000 0.0000 0.0117 0.0128 Y 0.0000 0.0021 0.0121 0.0075 0.0000 0.0000 Z 0.0000 -0.0260 0.0034 -0.0060 0.0000 0.0000 AT. 5 AL X 0.0000 0.0221 0.0000 -0.0348 -0.0007 0.0000 Y 0.0000 0.0122 0.0000 -0.0124 0.0065 0.0000 Z -0.0474 0.0000 0.0052 0.0000 0.0000 0.0102 AT. 6 AL X 0.0000 -0.0221 0.0000 0.0348 -0.0007 0.0000 Y 0.0000 0.0122 0.0000 -0.0124 -0.0065 0.0000 Z 0.0474 0.0000 0.0052 0.0000 0.0000 -0.0102 AT. 7 AL X 0.0000 -0.0221 0.0000 -0.0348 0.0007 0.0000 Y 0.0000 -0.0122 0.0000 -0.0124 -0.0065 0.0000 Z -0.0474 0.0000 -0.0052 0.0000 0.0000 -0.0102 AT. 8 AL X 0.0000 0.0221 0.0000 0.0348 0.0007 0.0000 Y 0.0000 -0.0122 0.0000 -0.0124 0.0065 0.0000 Z 0.0474 0.0000 -0.0052 0.0000 0.0000 0.0102 AT. 9 AL X 0.0000 0.0000 -0.0144 -0.0041 0.0000 0.0079 Y 0.0000 0.0000 -0.0364 0.0107 0.0000 -0.0079 Z 0.0027 -0.0022 0.0000 0.0000 0.0058 0.0000 AT. 10 AL X 0.0000 0.0000 0.0144 -0.0041 0.0000 -0.0079 Y 0.0000 0.0000 0.0364 0.0107 0.0000 0.0079 Z 0.0027 0.0022 0.0000 0.0000 -0.0058 0.0000 AT. 11 AL X 0.0000 0.0000 0.0144 0.0041 0.0000 0.0079 Y 0.0000 0.0000 -0.0364 0.0107 0.0000 0.0079 Z -0.0027 -0.0022 0.0000 0.0000 -0.0058 0.0000 AT. 12 AL X 0.0000 0.0000 -0.0144 0.0041 0.0000 -0.0079 Y 0.0000 0.0000 0.0364 0.0107 0.0000 -0.0079 Z -0.0027 0.0022 0.0000 0.0000 0.0058 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0000 Y 0.0000 -0.0314 0.0000 0.0272 0.0000 0.0000 Z 0.0000 0.0000 -0.0128 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0117 0.0000 Y 0.0000 0.0314 0.0000 0.0272 0.0000 0.0000 Z 0.0000 0.0000 0.0128 0.0000 0.0000 0.0000 AT. 15 SI X 0.0000 0.0000 0.0141 -0.0144 0.0000 0.0306 Y 0.0000 0.0000 -0.0079 -0.0037 0.0000 0.0133 Z -0.0294 -0.0105 0.0000 0.0000 -0.0079 0.0000 AT. 16 SI X 0.0000 0.0000 -0.0141 -0.0144 0.0000 -0.0306 Y 0.0000 0.0000 0.0079 -0.0037 0.0000 -0.0133 Z -0.0294 0.0105 0.0000 0.0000 0.0079 0.0000 AT. 17 SI X 0.0000 0.0000 -0.0141 0.0144 0.0000 0.0306 Y 0.0000 0.0000 -0.0079 -0.0037 0.0000 -0.0133 Z 0.0294 -0.0105 0.0000 0.0000 0.0079 0.0000 AT. 18 SI X 0.0000 0.0000 0.0141 0.0144 0.0000 -0.0306 Y 0.0000 0.0000 0.0079 -0.0037 0.0000 0.0133 Z 0.0294 0.0105 0.0000 0.0000 -0.0079 0.0000 AT. 19 SI X 0.0000 0.0000 0.0186 0.0154 0.0000 -0.0155 Y 0.0000 0.0000 -0.0053 -0.0112 0.0000 0.0274 Z 0.0252 0.0083 0.0000 0.0000 -0.0087 0.0000 AT. 20 SI X 0.0000 0.0000 -0.0186 0.0154 0.0000 0.0155 Y 0.0000 0.0000 0.0053 -0.0112 0.0000 -0.0274 Z 0.0252 -0.0083 0.0000 0.0000 0.0087 0.0000 AT. 21 SI X 0.0000 0.0000 -0.0186 -0.0154 0.0000 -0.0155 Y 0.0000 0.0000 -0.0053 -0.0112 0.0000 -0.0274 Z -0.0252 0.0083 0.0000 0.0000 0.0087 0.0000 AT. 22 SI X 0.0000 0.0000 0.0186 -0.0154 0.0000 0.0155 Y 0.0000 0.0000 0.0053 -0.0112 0.0000 0.0274 Z -0.0252 -0.0083 0.0000 0.0000 -0.0087 0.0000 AT. 23 O X 0.0122 -0.0128 -0.0116 0.0149 -0.0245 0.0269 Y 0.0102 0.0307 0.0080 -0.0150 -0.0013 -0.0004 Z 0.0336 -0.0253 -0.0017 0.0022 -0.0085 -0.0032 AT. 24 O X -0.0122 -0.0128 0.0116 0.0149 -0.0245 -0.0269 Y -0.0102 0.0307 -0.0080 -0.0150 -0.0013 0.0004 Z 0.0336 0.0253 -0.0017 -0.0022 0.0085 -0.0032 AT. 25 O X 0.0122 0.0128 0.0116 -0.0149 -0.0245 0.0269 Y -0.0102 0.0307 0.0080 -0.0150 0.0013 0.0004 Z -0.0336 -0.0253 -0.0017 0.0022 0.0085 0.0032 AT. 26 O X -0.0122 0.0128 -0.0116 -0.0149 -0.0245 -0.0269 Y 0.0102 0.0307 -0.0080 -0.0150 0.0013 -0.0004 Z -0.0336 0.0253 -0.0017 -0.0022 -0.0085 0.0032 AT. 27 O X 0.0122 0.0128 0.0116 0.0149 0.0245 -0.0269 Y 0.0102 -0.0307 -0.0080 -0.0150 0.0013 0.0004 Z 0.0336 0.0253 0.0017 0.0022 0.0085 0.0032 AT. 28 O X -0.0122 0.0128 -0.0116 0.0149 0.0245 0.0269 Y -0.0102 -0.0307 0.0080 -0.0150 0.0013 -0.0004 Z 0.0336 -0.0253 0.0017 -0.0022 -0.0085 0.0032 AT. 29 O X 0.0122 -0.0128 -0.0116 -0.0149 0.0245 -0.0269 Y -0.0102 -0.0307 -0.0080 -0.0150 -0.0013 -0.0004 Z -0.0336 0.0253 0.0017 0.0022 -0.0085 -0.0032 AT. 30 O X -0.0122 -0.0128 0.0116 -0.0149 0.0245 0.0269 Y 0.0102 -0.0307 0.0080 -0.0150 -0.0013 0.0004 Z -0.0336 -0.0253 0.0017 -0.0022 0.0085 -0.0032 AT. 31 O X 0.0023 -0.0151 0.0142 0.0122 -0.0103 -0.0048 Y -0.0072 -0.0284 -0.0248 0.0206 0.0444 -0.0002 Z 0.0040 0.0163 -0.0063 -0.0069 -0.0398 0.0019 AT. 32 O X -0.0023 -0.0151 -0.0142 0.0122 -0.0103 0.0048 Y 0.0072 -0.0284 0.0248 0.0206 0.0444 0.0002 Z 0.0040 -0.0163 -0.0063 0.0069 0.0398 0.0019 AT. 33 O X 0.0023 0.0151 -0.0142 -0.0122 -0.0103 -0.0048 Y 0.0072 -0.0284 -0.0248 0.0206 -0.0444 0.0002 Z -0.0040 0.0163 -0.0063 -0.0069 0.0398 -0.0019 AT. 34 O X -0.0023 0.0151 0.0142 -0.0122 -0.0103 0.0048 Y -0.0072 -0.0284 0.0248 0.0206 -0.0444 -0.0002 Z -0.0040 -0.0163 -0.0063 0.0069 -0.0398 -0.0019 AT. 35 O X 0.0023 0.0151 -0.0142 0.0122 0.0103 0.0048 Y -0.0072 0.0284 0.0248 0.0206 -0.0444 0.0002 Z 0.0040 -0.0163 0.0063 -0.0069 0.0398 -0.0019 AT. 36 O X -0.0023 0.0151 0.0142 0.0122 0.0103 -0.0048 Y 0.0072 0.0284 -0.0248 0.0206 -0.0444 -0.0002 Z 0.0040 0.0163 0.0063 0.0069 -0.0398 -0.0019 AT. 37 O X 0.0023 -0.0151 0.0142 -0.0122 0.0103 0.0048 Y 0.0072 0.0284 0.0248 0.0206 0.0444 -0.0002 Z -0.0040 -0.0163 0.0063 -0.0069 -0.0398 0.0019 AT. 38 O X -0.0023 -0.0151 -0.0142 -0.0122 0.0103 -0.0048 Y -0.0072 0.0284 -0.0248 0.0206 0.0444 0.0002 Z -0.0040 0.0163 0.0063 0.0069 0.0398 0.0019 AT. 39 O X 0.0045 0.0218 0.0031 -0.0305 0.0185 0.0176 Y 0.0267 -0.0106 0.0134 0.0018 0.0082 0.0206 Z -0.0401 -0.0136 0.0031 0.0018 -0.0230 0.0016 AT. 40 O X -0.0045 0.0218 -0.0031 -0.0305 0.0185 -0.0176 Y -0.0267 -0.0106 -0.0134 0.0018 0.0082 -0.0206 Z -0.0401 0.0136 0.0031 -0.0018 0.0230 0.0016 AT. 41 O X 0.0045 -0.0218 -0.0031 0.0305 0.0185 0.0176 Y -0.0267 -0.0106 0.0134 0.0018 -0.0082 -0.0206 Z 0.0401 -0.0136 0.0031 0.0018 0.0230 -0.0016 AT. 42 O X -0.0045 -0.0218 0.0031 0.0305 0.0185 -0.0176 Y 0.0267 -0.0106 -0.0134 0.0018 -0.0082 0.0206 Z 0.0401 0.0136 0.0031 -0.0018 -0.0230 -0.0016 AT. 43 O X 0.0045 -0.0218 -0.0031 -0.0305 -0.0185 -0.0176 Y 0.0267 0.0106 -0.0134 0.0018 -0.0082 -0.0206 Z -0.0401 0.0136 -0.0031 0.0018 0.0230 -0.0016 AT. 44 O X -0.0045 -0.0218 0.0031 -0.0305 -0.0185 0.0176 Y -0.0267 0.0106 0.0134 0.0018 -0.0082 0.0206 Z -0.0401 -0.0136 -0.0031 -0.0018 -0.0230 -0.0016 AT. 45 O X 0.0045 0.0218 0.0031 0.0305 -0.0185 -0.0176 Y -0.0267 0.0106 -0.0134 0.0018 0.0082 0.0206 Z 0.0401 0.0136 -0.0031 0.0018 -0.0230 0.0016 AT. 46 O X -0.0045 0.0218 -0.0031 0.0305 -0.0185 0.0176 Y 0.0267 0.0106 0.0134 0.0018 0.0082 -0.0206 Z 0.0401 -0.0136 -0.0031 -0.0018 0.0230 0.0016 AT. 47 O X 0.0000 0.0000 0.0149 0.0185 0.0000 -0.0198 Y 0.0000 0.0000 0.0382 -0.0545 0.0000 0.0511 Z 0.0287 -0.0218 0.0000 0.0000 0.0243 0.0000 AT. 48 O X 0.0000 0.0000 -0.0149 0.0185 0.0000 0.0198 Y 0.0000 0.0000 -0.0382 -0.0545 0.0000 -0.0511 Z 0.0287 0.0218 0.0000 0.0000 -0.0243 0.0000 AT. 49 O X 0.0000 0.0000 -0.0149 -0.0185 0.0000 -0.0198 Y 0.0000 0.0000 0.0382 -0.0545 0.0000 -0.0511 Z -0.0287 -0.0218 0.0000 0.0000 -0.0243 0.0000 AT. 50 O X 0.0000 0.0000 0.0149 -0.0185 0.0000 0.0198 Y 0.0000 0.0000 -0.0382 -0.0545 0.0000 0.0511 Z -0.0287 0.0218 0.0000 0.0000 0.0243 0.0000 AT. 51 O X 0.0000 0.0000 -0.0150 0.0125 0.0000 0.0473 Y 0.0000 0.0000 -0.0407 0.0272 0.0000 0.0330 Z -0.0030 -0.0449 0.0000 0.0000 -0.0461 0.0000 AT. 52 O X 0.0000 0.0000 0.0150 0.0125 0.0000 -0.0473 Y 0.0000 0.0000 0.0407 0.0272 0.0000 -0.0330 Z -0.0030 0.0449 0.0000 0.0000 0.0461 0.0000 AT. 53 O X 0.0000 0.0000 0.0150 -0.0125 0.0000 0.0473 Y 0.0000 0.0000 -0.0407 0.0272 0.0000 -0.0330 Z 0.0030 -0.0449 0.0000 0.0000 0.0461 0.0000 AT. 54 O X 0.0000 0.0000 -0.0150 -0.0125 0.0000 -0.0473 Y 0.0000 0.0000 0.0407 0.0272 0.0000 0.0330 Z 0.0030 0.0449 0.0000 0.0000 -0.0461 0.0000 AT. 55 O X 0.0000 0.0000 0.0638 -0.0423 0.0000 0.0050 Y 0.0000 0.0000 -0.0213 0.0066 0.0000 0.0219 Z -0.0348 0.0493 0.0000 0.0000 -0.0146 0.0000 AT. 56 O X 0.0000 0.0000 -0.0638 -0.0423 0.0000 -0.0050 Y 0.0000 0.0000 0.0213 0.0066 0.0000 -0.0219 Z -0.0348 -0.0493 0.0000 0.0000 0.0146 0.0000 AT. 57 O X 0.0000 0.0000 -0.0638 0.0423 0.0000 0.0050 Y 0.0000 0.0000 -0.0213 0.0066 0.0000 -0.0219 Z 0.0348 0.0493 0.0000 0.0000 0.0146 0.0000 AT. 58 O X 0.0000 0.0000 0.0638 0.0423 0.0000 -0.0050 Y 0.0000 0.0000 0.0213 0.0066 0.0000 0.0219 Z 0.0348 -0.0493 0.0000 0.0000 -0.0146 0.0000 FREQ(CM**-1) 134.41 157.39 161.52 162.20 167.81 169.55 AT. 1 MG X 0.0000 0.0055 0.0395 0.0033 0.0000 0.0000 Y -0.0102 0.0000 0.0000 0.0000 -0.0100 -0.0025 Z 0.0055 0.0000 0.0000 0.0000 0.0089 -0.0046 AT. 2 MG X 0.0000 0.0055 0.0395 -0.0033 0.0000 0.0000 Y -0.0102 0.0000 0.0000 0.0000 -0.0100 0.0025 Z -0.0055 0.0000 0.0000 0.0000 -0.0089 -0.0046 AT. 3 MG X 0.0000 0.0055 -0.0395 -0.0033 0.0000 0.0000 Y 0.0102 0.0000 0.0000 0.0000 -0.0100 0.0025 Z -0.0055 0.0000 0.0000 0.0000 0.0089 0.0046 AT. 4 MG X 0.0000 0.0055 -0.0395 0.0033 0.0000 0.0000 Y 0.0102 0.0000 0.0000 0.0000 -0.0100 -0.0025 Z 0.0055 0.0000 0.0000 0.0000 -0.0089 0.0046 AT. 5 AL X -0.0064 -0.0141 0.0189 0.0000 0.0153 0.0000 Y -0.0126 0.0031 -0.0188 0.0000 -0.0012 0.0000 Z 0.0000 0.0000 0.0000 0.0099 0.0000 -0.0015 AT. 6 AL X 0.0064 -0.0141 0.0189 0.0000 -0.0153 0.0000 Y -0.0126 -0.0031 0.0188 0.0000 -0.0012 0.0000 Z 0.0000 0.0000 0.0000 -0.0099 0.0000 -0.0015 AT. 7 AL X 0.0064 -0.0141 -0.0189 0.0000 0.0153 0.0000 Y 0.0126 0.0031 0.0188 0.0000 -0.0012 0.0000 Z 0.0000 0.0000 0.0000 -0.0099 0.0000 0.0015 AT. 8 AL X -0.0064 -0.0141 -0.0189 0.0000 -0.0153 0.0000 Y 0.0126 -0.0031 -0.0188 0.0000 -0.0012 0.0000 Z 0.0000 0.0000 0.0000 0.0099 0.0000 0.0015 AT. 9 AL X 0.0000 0.0071 0.0000 -0.0085 -0.0296 -0.0020 Y 0.0000 -0.0021 0.0000 -0.0233 -0.0081 -0.0061 Z -0.0177 0.0000 0.0041 0.0000 0.0000 0.0000 AT. 10 AL X 0.0000 0.0071 0.0000 0.0085 -0.0296 0.0020 Y 0.0000 -0.0021 0.0000 0.0233 -0.0081 0.0061 Z 0.0177 0.0000 -0.0041 0.0000 0.0000 0.0000 AT. 11 AL X 0.0000 0.0071 0.0000 -0.0085 0.0296 0.0020 Y 0.0000 0.0021 0.0000 0.0233 -0.0081 -0.0061 Z -0.0177 0.0000 -0.0041 0.0000 0.0000 0.0000 AT. 12 AL X 0.0000 0.0071 0.0000 0.0085 0.0296 -0.0020 Y 0.0000 0.0021 0.0000 -0.0233 -0.0081 0.0061 Z 0.0177 0.0000 0.0041 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0182 0.0287 0.0000 0.0000 0.0000 Y -0.0043 0.0000 0.0000 0.0000 -0.0012 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 AT. 14 SI X 0.0000 0.0182 -0.0287 0.0000 0.0000 0.0000 Y 0.0043 0.0000 0.0000 0.0000 -0.0012 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 AT. 15 SI X 0.0000 -0.0049 0.0000 0.0101 -0.0208 0.0181 Y 0.0000 -0.0130 0.0000 -0.0054 0.0055 0.0135 Z -0.0085 0.0000 0.0017 0.0000 0.0000 0.0000 AT. 16 SI X 0.0000 -0.0049 0.0000 -0.0101 -0.0208 -0.0181 Y 0.0000 -0.0130 0.0000 0.0054 0.0055 -0.0135 Z 0.0085 0.0000 -0.0017 0.0000 0.0000 0.0000 AT. 17 SI X 0.0000 -0.0049 0.0000 0.0101 0.0208 -0.0181 Y 0.0000 0.0130 0.0000 0.0054 0.0055 0.0135 Z -0.0085 0.0000 -0.0017 0.0000 0.0000 0.0000 AT. 18 SI X 0.0000 -0.0049 0.0000 -0.0101 0.0208 0.0181 Y 0.0000 0.0130 0.0000 -0.0054 0.0055 -0.0135 Z 0.0085 0.0000 0.0017 0.0000 0.0000 0.0000 AT. 19 SI X 0.0000 -0.0014 0.0000 0.0080 -0.0305 -0.0102 Y 0.0000 -0.0093 0.0000 -0.0022 0.0068 0.0264 Z 0.0061 0.0000 0.0009 0.0000 0.0000 0.0000 AT. 20 SI X 0.0000 -0.0014 0.0000 -0.0080 -0.0305 0.0102 Y 0.0000 -0.0093 0.0000 0.0022 0.0068 -0.0264 Z -0.0061 0.0000 -0.0009 0.0000 0.0000 0.0000 AT. 21 SI X 0.0000 -0.0014 0.0000 0.0080 0.0305 0.0102 Y 0.0000 0.0093 0.0000 0.0022 0.0068 0.0264 Z 0.0061 0.0000 -0.0009 0.0000 0.0000 0.0000 AT. 22 SI X 0.0000 -0.0014 0.0000 -0.0080 0.0305 -0.0102 Y 0.0000 0.0093 0.0000 -0.0022 0.0068 -0.0264 Z -0.0061 0.0000 0.0009 0.0000 0.0000 0.0000 AT. 23 O X -0.0265 -0.0126 0.0193 0.0045 0.0140 -0.0163 Y 0.0080 -0.0025 0.0140 -0.0082 -0.0013 -0.0007 Z -0.0290 -0.0032 0.0078 -0.0006 0.0011 -0.0002 AT. 24 O X -0.0265 -0.0126 0.0193 -0.0045 0.0140 0.0163 Y 0.0080 -0.0025 0.0140 0.0082 -0.0013 0.0007 Z 0.0290 0.0032 -0.0078 -0.0006 -0.0011 -0.0002 AT. 25 O X 0.0265 -0.0126 0.0193 0.0045 -0.0140 0.0163 Y 0.0080 0.0025 -0.0140 0.0082 -0.0013 -0.0007 Z -0.0290 0.0032 -0.0078 0.0006 0.0011 -0.0002 AT. 26 O X 0.0265 -0.0126 0.0193 -0.0045 -0.0140 -0.0163 Y 0.0080 0.0025 -0.0140 -0.0082 -0.0013 0.0007 Z 0.0290 -0.0032 0.0078 0.0006 -0.0011 -0.0002 AT. 27 O X 0.0265 -0.0126 -0.0193 -0.0045 0.0140 0.0163 Y -0.0080 -0.0025 -0.0140 0.0082 -0.0013 0.0007 Z 0.0290 -0.0032 -0.0078 0.0006 0.0011 0.0002 AT. 28 O X 0.0265 -0.0126 -0.0193 0.0045 0.0140 -0.0163 Y -0.0080 -0.0025 -0.0140 -0.0082 -0.0013 -0.0007 Z -0.0290 0.0032 0.0078 0.0006 -0.0011 0.0002 AT. 29 O X -0.0265 -0.0126 -0.0193 -0.0045 -0.0140 -0.0163 Y -0.0080 0.0025 0.0140 -0.0082 -0.0013 0.0007 Z 0.0290 0.0032 0.0078 -0.0006 0.0011 0.0002 AT. 30 O X -0.0265 -0.0126 -0.0193 0.0045 -0.0140 0.0163 Y -0.0080 0.0025 0.0140 0.0082 -0.0013 -0.0007 Z -0.0290 -0.0032 -0.0078 -0.0006 -0.0011 0.0002 AT. 31 O X 0.0122 0.0179 0.0247 -0.0076 0.0111 0.0103 Y -0.0031 -0.0009 0.0111 0.0104 -0.0080 -0.0066 Z -0.0140 0.0025 -0.0082 0.0015 -0.0033 0.0012 AT. 32 O X 0.0122 0.0179 0.0247 0.0076 0.0111 -0.0103 Y -0.0031 -0.0009 0.0111 -0.0104 -0.0080 0.0066 Z 0.0140 -0.0025 0.0082 0.0015 0.0033 0.0012 AT. 33 O X -0.0122 0.0179 0.0247 -0.0076 -0.0111 -0.0103 Y -0.0031 0.0009 -0.0111 -0.0104 -0.0080 -0.0066 Z -0.0140 -0.0025 0.0082 -0.0015 -0.0033 0.0012 AT. 34 O X -0.0122 0.0179 0.0247 0.0076 -0.0111 0.0103 Y -0.0031 0.0009 -0.0111 0.0104 -0.0080 0.0066 Z 0.0140 0.0025 -0.0082 -0.0015 0.0033 0.0012 AT. 35 O X -0.0122 0.0179 -0.0247 0.0076 0.0111 -0.0103 Y 0.0031 -0.0009 -0.0111 -0.0104 -0.0080 0.0066 Z 0.0140 0.0025 0.0082 -0.0015 -0.0033 -0.0012 AT. 36 O X -0.0122 0.0179 -0.0247 -0.0076 0.0111 0.0103 Y 0.0031 -0.0009 -0.0111 0.0104 -0.0080 -0.0066 Z -0.0140 -0.0025 -0.0082 -0.0015 0.0033 -0.0012 AT. 37 O X 0.0122 0.0179 -0.0247 0.0076 -0.0111 0.0103 Y 0.0031 0.0009 0.0111 0.0104 -0.0080 0.0066 Z 0.0140 -0.0025 -0.0082 0.0015 -0.0033 -0.0012 AT. 38 O X 0.0122 0.0179 -0.0247 -0.0076 -0.0111 -0.0103 Y 0.0031 0.0009 0.0111 -0.0104 -0.0080 -0.0066 Z -0.0140 0.0025 0.0082 0.0015 0.0033 -0.0012 AT. 39 O X -0.0326 -0.0095 0.0312 0.0049 0.0234 -0.0118 Y -0.0274 0.0177 -0.0081 -0.0113 0.0111 -0.0172 Z 0.0245 -0.0012 -0.0108 -0.0008 -0.0030 -0.0001 AT. 40 O X -0.0326 -0.0095 0.0312 -0.0049 0.0234 0.0118 Y -0.0274 0.0177 -0.0081 0.0113 0.0111 0.0172 Z -0.0245 0.0012 0.0108 -0.0008 0.0030 -0.0001 AT. 41 O X 0.0326 -0.0095 0.0312 0.0049 -0.0234 0.0118 Y -0.0274 -0.0177 0.0081 0.0113 0.0111 -0.0172 Z 0.0245 0.0012 0.0108 0.0008 -0.0030 -0.0001 AT. 42 O X 0.0326 -0.0095 0.0312 -0.0049 -0.0234 -0.0118 Y -0.0274 -0.0177 0.0081 -0.0113 0.0111 0.0172 Z -0.0245 -0.0012 -0.0108 0.0008 0.0030 -0.0001 AT. 43 O X 0.0326 -0.0095 -0.0312 -0.0049 0.0234 0.0118 Y 0.0274 0.0177 0.0081 0.0113 0.0111 0.0172 Z -0.0245 -0.0012 0.0108 0.0008 -0.0030 0.0001 AT. 44 O X 0.0326 -0.0095 -0.0312 0.0049 0.0234 -0.0118 Y 0.0274 0.0177 0.0081 -0.0113 0.0111 -0.0172 Z 0.0245 0.0012 -0.0108 0.0008 0.0030 0.0001 AT. 45 O X -0.0326 -0.0095 -0.0312 -0.0049 -0.0234 -0.0118 Y 0.0274 -0.0177 -0.0081 -0.0113 0.0111 0.0172 Z -0.0245 0.0012 -0.0108 -0.0008 -0.0030 0.0001 AT. 46 O X -0.0326 -0.0095 -0.0312 0.0049 -0.0234 0.0118 Y 0.0274 -0.0177 -0.0081 0.0113 0.0111 -0.0172 Z 0.0245 -0.0012 0.0108 -0.0008 0.0030 0.0001 AT. 47 O X 0.0000 -0.0061 0.0000 0.0047 -0.0286 -0.0144 Y 0.0000 0.0408 0.0000 0.0417 -0.0121 0.0574 Z 0.0560 0.0000 0.0307 0.0000 0.0000 0.0000 AT. 48 O X 0.0000 -0.0061 0.0000 -0.0047 -0.0286 0.0144 Y 0.0000 0.0408 0.0000 -0.0417 -0.0121 -0.0574 Z -0.0560 0.0000 -0.0307 0.0000 0.0000 0.0000 AT. 49 O X 0.0000 -0.0061 0.0000 0.0047 0.0286 0.0144 Y 0.0000 -0.0408 0.0000 -0.0417 -0.0121 0.0574 Z 0.0560 0.0000 -0.0307 0.0000 0.0000 0.0000 AT. 50 O X 0.0000 -0.0061 0.0000 -0.0047 0.0286 -0.0144 Y 0.0000 -0.0408 0.0000 0.0417 -0.0121 -0.0574 Z -0.0560 0.0000 0.0307 0.0000 0.0000 0.0000 AT. 51 O X 0.0000 -0.0373 0.0000 -0.0224 -0.0197 0.0403 Y 0.0000 -0.0494 0.0000 -0.0416 0.0047 0.0374 Z 0.0084 0.0000 0.0294 0.0000 0.0000 0.0000 AT. 52 O X 0.0000 -0.0373 0.0000 0.0224 -0.0197 -0.0403 Y 0.0000 -0.0494 0.0000 0.0416 0.0047 -0.0374 Z -0.0084 0.0000 -0.0294 0.0000 0.0000 0.0000 AT. 53 O X 0.0000 -0.0373 0.0000 -0.0224 0.0197 -0.0403 Y 0.0000 0.0494 0.0000 0.0416 0.0047 0.0374 Z 0.0084 0.0000 -0.0294 0.0000 0.0000 0.0000 AT. 54 O X 0.0000 -0.0373 0.0000 0.0224 0.0197 0.0403 Y 0.0000 0.0494 0.0000 -0.0416 0.0047 -0.0374 Z -0.0084 0.0000 0.0294 0.0000 0.0000 0.0000 AT. 55 O X 0.0000 0.0503 0.0000 0.0685 -0.0520 0.0023 Y 0.0000 -0.0284 0.0000 -0.0231 0.0138 0.0205 Z 0.0279 0.0000 -0.0199 0.0000 0.0000 0.0000 AT. 56 O X 0.0000 0.0503 0.0000 -0.0685 -0.0520 -0.0023 Y 0.0000 -0.0284 0.0000 0.0231 0.0138 -0.0205 Z -0.0279 0.0000 0.0199 0.0000 0.0000 0.0000 AT. 57 O X 0.0000 0.0503 0.0000 0.0685 0.0520 -0.0023 Y 0.0000 0.0284 0.0000 0.0231 0.0138 0.0205 Z 0.0279 0.0000 0.0199 0.0000 0.0000 0.0000 AT. 58 O X 0.0000 0.0503 0.0000 -0.0685 0.0520 0.0023 Y 0.0000 0.0284 0.0000 -0.0231 0.0138 -0.0205 Z -0.0279 0.0000 -0.0199 0.0000 0.0000 0.0000 FREQ(CM**-1) 173.24 174.42 175.44 177.04 184.39 185.53 AT. 1 MG X -0.0042 0.0000 0.0000 0.0000 0.0000 0.0124 Y 0.0000 -0.0036 0.0062 0.0362 0.0280 0.0000 Z 0.0000 0.0255 -0.0200 -0.0302 0.0384 0.0000 AT. 2 MG X -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0124 Y 0.0000 -0.0036 -0.0062 0.0362 0.0280 0.0000 Z 0.0000 -0.0255 -0.0200 0.0302 -0.0384 0.0000 AT. 3 MG X -0.0042 0.0000 0.0000 0.0000 0.0000 0.0124 Y 0.0000 -0.0036 0.0062 -0.0362 -0.0280 0.0000 Z 0.0000 0.0255 -0.0200 0.0302 -0.0384 0.0000 AT. 4 MG X -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0124 Y 0.0000 -0.0036 -0.0062 -0.0362 -0.0280 0.0000 Z 0.0000 -0.0255 -0.0200 -0.0302 0.0384 0.0000 AT. 5 AL X -0.0025 0.0063 0.0000 -0.0222 0.0085 0.0000 Y 0.0098 0.0018 0.0000 0.0156 0.0298 0.0000 Z 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0018 AT. 6 AL X -0.0025 -0.0063 0.0000 0.0222 -0.0085 0.0000 Y -0.0098 0.0018 0.0000 0.0156 0.0298 0.0000 Z 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0018 AT. 7 AL X -0.0025 0.0063 0.0000 0.0222 -0.0085 0.0000 Y 0.0098 0.0018 0.0000 -0.0156 -0.0298 0.0000 Z 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0018 AT. 8 AL X -0.0025 -0.0063 0.0000 -0.0222 0.0085 0.0000 Y -0.0098 0.0018 0.0000 -0.0156 -0.0298 0.0000 Z 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0018 AT. 9 AL X 0.0049 0.0036 0.0000 0.0000 0.0000 0.0000 Y 0.0224 -0.0164 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0016 0.0168 -0.0120 0.0008 AT. 10 AL X 0.0049 0.0036 0.0000 0.0000 0.0000 0.0000 Y 0.0224 -0.0164 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0016 -0.0168 0.0120 0.0008 AT. 11 AL X 0.0049 -0.0036 0.0000 0.0000 0.0000 0.0000 Y -0.0224 -0.0164 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0016 0.0168 -0.0120 -0.0008 AT. 12 AL X 0.0049 -0.0036 0.0000 0.0000 0.0000 0.0000 Y -0.0224 -0.0164 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0016 -0.0168 0.0120 -0.0008 AT. 13 SI X 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0156 0.0000 0.0276 0.0025 0.0000 Z 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0000 AT. 14 SI X 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0156 0.0000 -0.0276 -0.0025 0.0000 Z 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0000 AT. 15 SI X 0.0034 0.0295 0.0000 0.0000 0.0000 0.0000 Y 0.0222 0.0050 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0050 -0.0111 0.0134 0.0160 AT. 16 SI X 0.0034 0.0295 0.0000 0.0000 0.0000 0.0000 Y 0.0222 0.0050 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0050 0.0111 -0.0134 0.0160 AT. 17 SI X 0.0034 -0.0295 0.0000 0.0000 0.0000 0.0000 Y -0.0222 0.0050 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0050 -0.0111 0.0134 -0.0160 AT. 18 SI X 0.0034 -0.0295 0.0000 0.0000 0.0000 0.0000 Y -0.0222 0.0050 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0050 0.0111 -0.0134 -0.0160 AT. 19 SI X -0.0061 -0.0023 0.0000 0.0000 0.0000 0.0000 Y 0.0293 0.0110 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0103 0.0124 -0.0107 -0.0067 AT. 20 SI X -0.0061 -0.0023 0.0000 0.0000 0.0000 0.0000 Y 0.0293 0.0110 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0103 -0.0124 0.0107 -0.0067 AT. 21 SI X -0.0061 0.0023 0.0000 0.0000 0.0000 0.0000 Y -0.0293 0.0110 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0103 0.0124 -0.0107 0.0067 AT. 22 SI X -0.0061 0.0023 0.0000 0.0000 0.0000 0.0000 Y -0.0293 0.0110 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0103 -0.0124 0.0107 0.0067 AT. 23 O X 0.0043 -0.0290 -0.0310 -0.0051 0.0066 0.0227 Y -0.0153 -0.0019 0.0112 0.0241 0.0210 0.0069 Z 0.0026 0.0001 -0.0195 -0.0186 0.0124 -0.0009 AT. 24 O X 0.0043 -0.0290 0.0310 -0.0051 0.0066 -0.0227 Y -0.0153 -0.0019 -0.0112 0.0241 0.0210 -0.0069 Z -0.0026 -0.0001 -0.0195 0.0186 -0.0124 -0.0009 AT. 25 O X 0.0043 0.0290 0.0310 0.0051 -0.0066 0.0227 Y 0.0153 -0.0019 0.0112 0.0241 0.0210 -0.0069 Z -0.0026 0.0001 -0.0195 -0.0186 0.0124 0.0009 AT. 26 O X 0.0043 0.0290 -0.0310 0.0051 -0.0066 -0.0227 Y 0.0153 -0.0019 -0.0112 0.0241 0.0210 0.0069 Z 0.0026 -0.0001 -0.0195 0.0186 -0.0124 0.0009 AT. 27 O X 0.0043 -0.0290 -0.0310 0.0051 -0.0066 0.0227 Y -0.0153 -0.0019 0.0112 -0.0241 -0.0210 0.0069 Z 0.0026 0.0001 -0.0195 0.0186 -0.0124 -0.0009 AT. 28 O X 0.0043 -0.0290 0.0310 0.0051 -0.0066 -0.0227 Y -0.0153 -0.0019 -0.0112 -0.0241 -0.0210 -0.0069 Z -0.0026 -0.0001 -0.0195 -0.0186 0.0124 -0.0009 AT. 29 O X 0.0043 0.0290 0.0310 -0.0051 0.0066 0.0227 Y 0.0153 -0.0019 0.0112 -0.0241 -0.0210 -0.0069 Z -0.0026 0.0001 -0.0195 0.0186 -0.0124 0.0009 AT. 30 O X 0.0043 0.0290 -0.0310 -0.0051 0.0066 -0.0227 Y 0.0153 -0.0019 -0.0112 -0.0241 -0.0210 0.0069 Z 0.0026 -0.0001 -0.0195 -0.0186 0.0124 0.0009 AT. 31 O X 0.0106 0.0011 -0.0053 0.0013 0.0072 -0.0053 Y -0.0176 -0.0156 0.0112 0.0230 0.0122 -0.0029 Z 0.0057 -0.0009 -0.0117 0.0007 -0.0182 0.0030 AT. 32 O X 0.0106 0.0011 0.0053 0.0013 0.0072 0.0053 Y -0.0176 -0.0156 -0.0112 0.0230 0.0122 0.0029 Z -0.0057 0.0009 -0.0117 -0.0007 0.0182 0.0030 AT. 33 O X 0.0106 -0.0011 0.0053 -0.0013 -0.0072 -0.0053 Y 0.0176 -0.0156 0.0112 0.0230 0.0122 0.0029 Z -0.0057 -0.0009 -0.0117 0.0007 -0.0182 -0.0030 AT. 34 O X 0.0106 -0.0011 -0.0053 -0.0013 -0.0072 0.0053 Y 0.0176 -0.0156 -0.0112 0.0230 0.0122 -0.0029 Z 0.0057 0.0009 -0.0117 -0.0007 0.0182 -0.0030 AT. 35 O X 0.0106 0.0011 -0.0053 -0.0013 -0.0072 -0.0053 Y -0.0176 -0.0156 0.0112 -0.0230 -0.0122 -0.0029 Z 0.0057 -0.0009 -0.0117 -0.0007 0.0182 0.0030 AT. 36 O X 0.0106 0.0011 0.0053 -0.0013 -0.0072 0.0053 Y -0.0176 -0.0156 -0.0112 -0.0230 -0.0122 0.0029 Z -0.0057 0.0009 -0.0117 0.0007 -0.0182 0.0030 AT. 37 O X 0.0106 -0.0011 0.0053 0.0013 0.0072 -0.0053 Y 0.0176 -0.0156 0.0112 -0.0230 -0.0122 0.0029 Z -0.0057 -0.0009 -0.0117 -0.0007 0.0182 -0.0030 AT. 38 O X 0.0106 -0.0011 -0.0053 0.0013 0.0072 0.0053 Y 0.0176 -0.0156 -0.0112 -0.0230 -0.0122 -0.0029 Z 0.0057 0.0009 -0.0117 0.0007 -0.0182 -0.0030 AT. 39 O X -0.0131 0.0021 0.0113 -0.0092 -0.0079 0.0127 Y -0.0159 0.0077 0.0242 0.0169 0.0055 0.0142 Z 0.0001 0.0038 -0.0086 -0.0146 0.0111 -0.0059 AT. 40 O X -0.0131 0.0021 -0.0113 -0.0092 -0.0079 -0.0127 Y -0.0159 0.0077 -0.0242 0.0169 0.0055 -0.0142 Z -0.0001 -0.0038 -0.0086 0.0146 -0.0111 -0.0059 AT. 41 O X -0.0131 -0.0021 -0.0113 0.0092 0.0079 0.0127 Y 0.0159 0.0077 0.0242 0.0169 0.0055 -0.0142 Z -0.0001 0.0038 -0.0086 -0.0146 0.0111 0.0059 AT. 42 O X -0.0131 -0.0021 0.0113 0.0092 0.0079 -0.0127 Y 0.0159 0.0077 -0.0242 0.0169 0.0055 0.0142 Z 0.0001 -0.0038 -0.0086 0.0146 -0.0111 0.0059 AT. 43 O X -0.0131 0.0021 0.0113 0.0092 0.0079 0.0127 Y -0.0159 0.0077 0.0242 -0.0169 -0.0055 0.0142 Z 0.0001 0.0038 -0.0086 0.0146 -0.0111 -0.0059 AT. 44 O X -0.0131 0.0021 -0.0113 0.0092 0.0079 -0.0127 Y -0.0159 0.0077 -0.0242 -0.0169 -0.0055 -0.0142 Z -0.0001 -0.0038 -0.0086 -0.0146 0.0111 -0.0059 AT. 45 O X -0.0131 -0.0021 -0.0113 -0.0092 -0.0079 0.0127 Y 0.0159 0.0077 0.0242 -0.0169 -0.0055 -0.0142 Z -0.0001 0.0038 -0.0086 0.0146 -0.0111 0.0059 AT. 46 O X -0.0131 -0.0021 0.0113 -0.0092 -0.0079 -0.0127 Y 0.0159 0.0077 -0.0242 -0.0169 -0.0055 0.0142 Z 0.0001 -0.0038 -0.0086 -0.0146 0.0111 0.0059 AT. 47 O X -0.0090 0.0022 0.0000 0.0000 0.0000 0.0000 Y 0.0614 -0.0178 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0240 0.0117 -0.0088 -0.0418 AT. 48 O X -0.0090 0.0022 0.0000 0.0000 0.0000 0.0000 Y 0.0614 -0.0178 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0240 -0.0117 0.0088 -0.0418 AT. 49 O X -0.0090 -0.0022 0.0000 0.0000 0.0000 0.0000 Y -0.0614 -0.0178 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0240 0.0117 -0.0088 0.0418 AT. 50 O X -0.0090 -0.0022 0.0000 0.0000 0.0000 0.0000 Y -0.0614 -0.0178 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0240 -0.0117 0.0088 0.0418 AT. 51 O X 0.0050 0.0527 0.0000 0.0000 0.0000 0.0000 Y 0.0243 0.0342 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0247 0.0119 -0.0251 0.0742 AT. 52 O X 0.0050 0.0527 0.0000 0.0000 0.0000 0.0000 Y 0.0243 0.0342 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0247 -0.0119 0.0251 0.0742 AT. 53 O X 0.0050 -0.0527 0.0000 0.0000 0.0000 0.0000 Y -0.0243 0.0342 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0247 0.0119 -0.0251 -0.0742 AT. 54 O X 0.0050 -0.0527 0.0000 0.0000 0.0000 0.0000 Y -0.0243 0.0342 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0247 -0.0119 0.0251 -0.0742 AT. 55 O X 0.0057 -0.0176 0.0000 0.0000 0.0000 0.0000 Y 0.0232 0.0180 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0583 -0.0041 0.0311 -0.0105 AT. 56 O X 0.0057 -0.0176 0.0000 0.0000 0.0000 0.0000 Y 0.0232 0.0180 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0583 0.0041 -0.0311 -0.0105 AT. 57 O X 0.0057 0.0176 0.0000 0.0000 0.0000 0.0000 Y -0.0232 0.0180 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0583 -0.0041 0.0311 0.0105 AT. 58 O X 0.0057 0.0176 0.0000 0.0000 0.0000 0.0000 Y -0.0232 0.0180 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0583 0.0041 -0.0311 0.0105 FREQ(CM**-1) 188.51 189.51 191.69 193.00 193.52 195.59 AT. 1 MG X 0.0000 0.0207 0.0000 0.0000 0.0341 0.0008 Y 0.0010 0.0000 -0.0327 -0.0153 0.0000 0.0000 Z -0.0363 0.0000 -0.0046 -0.0082 0.0000 0.0000 AT. 2 MG X 0.0000 0.0207 0.0000 0.0000 0.0341 -0.0008 Y -0.0010 0.0000 -0.0327 0.0153 0.0000 0.0000 Z -0.0363 0.0000 0.0046 -0.0082 0.0000 0.0000 AT. 3 MG X 0.0000 -0.0207 0.0000 0.0000 0.0341 0.0008 Y -0.0010 0.0000 -0.0327 -0.0153 0.0000 0.0000 Z 0.0363 0.0000 -0.0046 -0.0082 0.0000 0.0000 AT. 4 MG X 0.0000 -0.0207 0.0000 0.0000 0.0341 -0.0008 Y 0.0010 0.0000 -0.0327 0.0153 0.0000 0.0000 Z 0.0363 0.0000 0.0046 -0.0082 0.0000 0.0000 AT. 5 AL X 0.0000 -0.0041 0.0184 0.0000 -0.0189 0.0000 Y 0.0000 0.0103 -0.0210 0.0000 -0.0303 0.0000 Z 0.0216 0.0000 0.0000 -0.0052 0.0000 -0.0042 AT. 6 AL X 0.0000 -0.0041 -0.0184 0.0000 -0.0189 0.0000 Y 0.0000 -0.0103 -0.0210 0.0000 0.0303 0.0000 Z 0.0216 0.0000 0.0000 -0.0052 0.0000 0.0042 AT. 7 AL X 0.0000 0.0041 0.0184 0.0000 -0.0189 0.0000 Y 0.0000 -0.0103 -0.0210 0.0000 -0.0303 0.0000 Z -0.0216 0.0000 0.0000 -0.0052 0.0000 -0.0042 AT. 8 AL X 0.0000 0.0041 -0.0184 0.0000 -0.0189 0.0000 Y 0.0000 0.0103 -0.0210 0.0000 0.0303 0.0000 Z -0.0216 0.0000 0.0000 -0.0052 0.0000 0.0042 AT. 9 AL X -0.0277 0.0000 0.0026 0.0000 -0.0005 0.0000 Y 0.0047 0.0000 0.0205 0.0000 -0.0038 0.0000 Z 0.0000 0.0003 0.0000 0.0169 0.0000 0.0124 AT. 10 AL X 0.0277 0.0000 0.0026 0.0000 -0.0005 0.0000 Y -0.0047 0.0000 0.0205 0.0000 -0.0038 0.0000 Z 0.0000 -0.0003 0.0000 0.0169 0.0000 0.0124 AT. 11 AL X 0.0277 0.0000 -0.0026 0.0000 -0.0005 0.0000 Y 0.0047 0.0000 0.0205 0.0000 0.0038 0.0000 Z 0.0000 -0.0003 0.0000 0.0169 0.0000 -0.0124 AT. 12 AL X -0.0277 0.0000 -0.0026 0.0000 -0.0005 0.0000 Y -0.0047 0.0000 0.0205 0.0000 0.0038 0.0000 Z 0.0000 0.0003 0.0000 0.0169 0.0000 -0.0124 AT. 13 SI X 0.0000 0.0358 0.0000 0.0000 0.0299 0.0000 Y 0.0000 0.0000 0.0346 0.0000 0.0000 0.0000 Z 0.0095 0.0000 0.0000 0.0014 0.0000 0.0000 AT. 14 SI X 0.0000 -0.0358 0.0000 0.0000 0.0299 0.0000 Y 0.0000 0.0000 0.0346 0.0000 0.0000 0.0000 Z -0.0095 0.0000 0.0000 0.0014 0.0000 0.0000 AT. 15 SI X -0.0162 0.0000 0.0011 0.0000 -0.0039 0.0000 Y 0.0247 0.0000 -0.0028 0.0000 -0.0112 0.0000 Z 0.0000 0.0011 0.0000 0.0015 0.0000 0.0109 AT. 16 SI X 0.0162 0.0000 0.0011 0.0000 -0.0039 0.0000 Y -0.0247 0.0000 -0.0028 0.0000 -0.0112 0.0000 Z 0.0000 -0.0011 0.0000 0.0015 0.0000 0.0109 AT. 17 SI X 0.0162 0.0000 -0.0011 0.0000 -0.0039 0.0000 Y 0.0247 0.0000 -0.0028 0.0000 0.0112 0.0000 Z 0.0000 -0.0011 0.0000 0.0015 0.0000 -0.0109 AT. 18 SI X -0.0162 0.0000 -0.0011 0.0000 -0.0039 0.0000 Y -0.0247 0.0000 -0.0028 0.0000 0.0112 0.0000 Z 0.0000 0.0011 0.0000 0.0015 0.0000 -0.0109 AT. 19 SI X 0.0190 0.0000 -0.0052 0.0000 -0.0155 0.0000 Y 0.0174 0.0000 -0.0038 0.0000 0.0011 0.0000 Z 0.0000 -0.0024 0.0000 -0.0102 0.0000 0.0203 AT. 20 SI X -0.0190 0.0000 -0.0052 0.0000 -0.0155 0.0000 Y -0.0174 0.0000 -0.0038 0.0000 0.0011 0.0000 Z 0.0000 0.0024 0.0000 -0.0102 0.0000 0.0203 AT. 21 SI X -0.0190 0.0000 0.0052 0.0000 -0.0155 0.0000 Y 0.0174 0.0000 -0.0038 0.0000 -0.0011 0.0000 Z 0.0000 0.0024 0.0000 -0.0102 0.0000 -0.0203 AT. 22 SI X 0.0190 0.0000 0.0052 0.0000 -0.0155 0.0000 Y -0.0174 0.0000 -0.0038 0.0000 -0.0011 0.0000 Z 0.0000 -0.0024 0.0000 -0.0102 0.0000 -0.0203 AT. 23 O X 0.0139 0.0022 -0.0080 0.0025 0.0019 0.0230 Y 0.0154 -0.0147 -0.0187 -0.0116 0.0251 -0.0065 Z 0.0004 0.0033 -0.0009 0.0049 0.0028 0.0105 AT. 24 O X -0.0139 0.0022 -0.0080 -0.0025 0.0019 -0.0230 Y -0.0154 -0.0147 -0.0187 0.0116 0.0251 0.0065 Z 0.0004 -0.0033 0.0009 0.0049 -0.0028 0.0105 AT. 25 O X -0.0139 0.0022 0.0080 -0.0025 0.0019 0.0230 Y 0.0154 0.0147 -0.0187 -0.0116 -0.0251 0.0065 Z 0.0004 -0.0033 -0.0009 0.0049 -0.0028 -0.0105 AT. 26 O X 0.0139 0.0022 0.0080 0.0025 0.0019 -0.0230 Y -0.0154 0.0147 -0.0187 0.0116 -0.0251 -0.0065 Z 0.0004 0.0033 0.0009 0.0049 0.0028 -0.0105 AT. 27 O X -0.0139 -0.0022 -0.0080 0.0025 0.0019 0.0230 Y -0.0154 0.0147 -0.0187 -0.0116 0.0251 -0.0065 Z -0.0004 -0.0033 -0.0009 0.0049 0.0028 0.0105 AT. 28 O X 0.0139 -0.0022 -0.0080 -0.0025 0.0019 -0.0230 Y 0.0154 0.0147 -0.0187 0.0116 0.0251 0.0065 Z -0.0004 0.0033 0.0009 0.0049 -0.0028 0.0105 AT. 29 O X 0.0139 -0.0022 0.0080 -0.0025 0.0019 0.0230 Y -0.0154 -0.0147 -0.0187 -0.0116 -0.0251 0.0065 Z -0.0004 0.0033 -0.0009 0.0049 -0.0028 -0.0105 AT. 30 O X -0.0139 -0.0022 0.0080 0.0025 0.0019 -0.0230 Y 0.0154 -0.0147 -0.0187 0.0116 -0.0251 -0.0065 Z -0.0004 -0.0033 0.0009 0.0049 0.0028 -0.0105 AT. 31 O X 0.0078 0.0326 0.0034 -0.0135 0.0235 0.0035 Y 0.0009 0.0066 0.0247 0.0247 0.0014 -0.0073 Z -0.0013 -0.0022 -0.0002 -0.0047 0.0031 0.0000 AT. 32 O X -0.0078 0.0326 0.0034 0.0135 0.0235 -0.0035 Y -0.0009 0.0066 0.0247 -0.0247 0.0014 0.0073 Z -0.0013 0.0022 0.0002 -0.0047 -0.0031 0.0000 AT. 33 O X -0.0078 0.0326 -0.0034 0.0135 0.0235 0.0035 Y 0.0009 -0.0066 0.0247 0.0247 -0.0014 0.0073 Z -0.0013 0.0022 -0.0002 -0.0047 -0.0031 0.0000 AT. 34 O X 0.0078 0.0326 -0.0034 -0.0135 0.0235 -0.0035 Y -0.0009 -0.0066 0.0247 -0.0247 -0.0014 -0.0073 Z -0.0013 -0.0022 0.0002 -0.0047 0.0031 0.0000 AT. 35 O X -0.0078 -0.0326 0.0034 -0.0135 0.0235 0.0035 Y -0.0009 -0.0066 0.0247 0.0247 0.0014 -0.0073 Z 0.0013 0.0022 -0.0002 -0.0047 0.0031 0.0000 AT. 36 O X 0.0078 -0.0326 0.0034 0.0135 0.0235 -0.0035 Y 0.0009 -0.0066 0.0247 -0.0247 0.0014 0.0073 Z 0.0013 -0.0022 0.0002 -0.0047 -0.0031 0.0000 AT. 37 O X 0.0078 -0.0326 -0.0034 0.0135 0.0235 0.0035 Y -0.0009 0.0066 0.0247 0.0247 -0.0014 0.0073 Z 0.0013 -0.0022 -0.0002 -0.0047 -0.0031 0.0000 AT. 38 O X -0.0078 -0.0326 -0.0034 -0.0135 0.0235 -0.0035 Y 0.0009 0.0066 0.0247 -0.0247 -0.0014 -0.0073 Z 0.0013 0.0022 0.0002 -0.0047 0.0031 0.0000 AT. 39 O X 0.0119 -0.0005 0.0119 0.0139 -0.0099 -0.0124 Y -0.0114 0.0130 -0.0180 -0.0016 -0.0103 -0.0191 Z -0.0003 -0.0077 0.0045 -0.0160 0.0012 -0.0002 AT. 40 O X -0.0119 -0.0005 0.0119 -0.0139 -0.0099 0.0124 Y 0.0114 0.0130 -0.0180 0.0016 -0.0103 0.0191 Z -0.0003 0.0077 -0.0045 -0.0160 -0.0012 -0.0002 AT. 41 O X -0.0119 -0.0005 -0.0119 -0.0139 -0.0099 -0.0124 Y -0.0114 -0.0130 -0.0180 -0.0016 0.0103 0.0191 Z -0.0003 0.0077 0.0045 -0.0160 -0.0012 0.0002 AT. 42 O X 0.0119 -0.0005 -0.0119 0.0139 -0.0099 0.0124 Y 0.0114 -0.0130 -0.0180 0.0016 0.0103 -0.0191 Z -0.0003 -0.0077 -0.0045 -0.0160 0.0012 0.0002 AT. 43 O X -0.0119 0.0005 0.0119 0.0139 -0.0099 -0.0124 Y 0.0114 -0.0130 -0.0180 -0.0016 -0.0103 -0.0191 Z 0.0003 0.0077 0.0045 -0.0160 0.0012 -0.0002 AT. 44 O X 0.0119 0.0005 0.0119 -0.0139 -0.0099 0.0124 Y -0.0114 -0.0130 -0.0180 0.0016 -0.0103 0.0191 Z 0.0003 -0.0077 -0.0045 -0.0160 -0.0012 -0.0002 AT. 45 O X 0.0119 0.0005 -0.0119 -0.0139 -0.0099 -0.0124 Y 0.0114 0.0130 -0.0180 -0.0016 0.0103 0.0191 Z 0.0003 -0.0077 0.0045 -0.0160 -0.0012 0.0002 AT. 46 O X -0.0119 0.0005 -0.0119 0.0139 -0.0099 0.0124 Y -0.0114 0.0130 -0.0180 0.0016 0.0103 -0.0191 Z 0.0003 0.0077 -0.0045 -0.0160 0.0012 0.0002 AT. 47 O X 0.0206 0.0000 -0.0055 0.0000 -0.0118 0.0000 Y 0.0000 0.0000 0.0304 0.0000 0.0085 0.0000 Z 0.0000 -0.0373 0.0000 0.0469 0.0000 0.0420 AT. 48 O X -0.0206 0.0000 -0.0055 0.0000 -0.0118 0.0000 Y 0.0000 0.0000 0.0304 0.0000 0.0085 0.0000 Z 0.0000 0.0373 0.0000 0.0469 0.0000 0.0420 AT. 49 O X -0.0206 0.0000 0.0055 0.0000 -0.0118 0.0000 Y 0.0000 0.0000 0.0304 0.0000 -0.0085 0.0000 Z 0.0000 0.0373 0.0000 0.0469 0.0000 -0.0420 AT. 50 O X 0.0206 0.0000 0.0055 0.0000 -0.0118 0.0000 Y 0.0000 0.0000 0.0304 0.0000 -0.0085 0.0000 Z 0.0000 -0.0373 0.0000 0.0469 0.0000 -0.0420 AT. 51 O X -0.0259 0.0000 0.0189 0.0000 0.0069 0.0000 Y 0.0090 0.0000 0.0252 0.0000 0.0022 0.0000 Z 0.0000 -0.0359 0.0000 0.0371 0.0000 0.0290 AT. 52 O X 0.0259 0.0000 0.0189 0.0000 0.0069 0.0000 Y -0.0090 0.0000 0.0252 0.0000 0.0022 0.0000 Z 0.0000 0.0359 0.0000 0.0371 0.0000 0.0290 AT. 53 O X 0.0259 0.0000 -0.0189 0.0000 0.0069 0.0000 Y 0.0090 0.0000 0.0252 0.0000 -0.0022 0.0000 Z 0.0000 0.0359 0.0000 0.0371 0.0000 -0.0290 AT. 54 O X -0.0259 0.0000 -0.0189 0.0000 0.0069 0.0000 Y -0.0090 0.0000 0.0252 0.0000 -0.0022 0.0000 Z 0.0000 -0.0359 0.0000 0.0371 0.0000 -0.0290 AT. 55 O X -0.0025 0.0000 -0.0036 0.0000 -0.0356 0.0000 Y 0.0202 0.0000 -0.0022 0.0000 0.0036 0.0000 Z 0.0000 0.0462 0.0000 -0.0463 0.0000 0.0571 AT. 56 O X 0.0025 0.0000 -0.0036 0.0000 -0.0356 0.0000 Y -0.0202 0.0000 -0.0022 0.0000 0.0036 0.0000 Z 0.0000 -0.0462 0.0000 -0.0463 0.0000 0.0571 AT. 57 O X 0.0025 0.0000 0.0036 0.0000 -0.0356 0.0000 Y 0.0202 0.0000 -0.0022 0.0000 -0.0036 0.0000 Z 0.0000 -0.0462 0.0000 -0.0463 0.0000 -0.0571 AT. 58 O X -0.0025 0.0000 0.0036 0.0000 -0.0356 0.0000 Y -0.0202 0.0000 -0.0022 0.0000 -0.0036 0.0000 Z 0.0000 0.0462 0.0000 -0.0463 0.0000 -0.0571 FREQ(CM**-1) 200.29 202.80 213.06 216.02 221.03 243.98 AT. 1 MG X 0.0000 -0.0045 0.0000 0.0041 -0.0032 0.0000 Y -0.0019 0.0000 -0.0014 0.0000 0.0000 -0.0157 Z 0.0039 0.0000 0.0006 0.0000 0.0000 -0.0228 AT. 2 MG X 0.0000 -0.0045 0.0000 -0.0041 -0.0032 0.0000 Y 0.0019 0.0000 -0.0014 0.0000 0.0000 -0.0157 Z 0.0039 0.0000 -0.0006 0.0000 0.0000 0.0228 AT. 3 MG X 0.0000 0.0045 0.0000 0.0041 0.0032 0.0000 Y -0.0019 0.0000 0.0014 0.0000 0.0000 0.0157 Z 0.0039 0.0000 -0.0006 0.0000 0.0000 0.0228 AT. 4 MG X 0.0000 0.0045 0.0000 -0.0041 0.0032 0.0000 Y 0.0019 0.0000 0.0014 0.0000 0.0000 0.0157 Z 0.0039 0.0000 0.0006 0.0000 0.0000 -0.0228 AT. 5 AL X 0.0000 -0.0173 0.0049 0.0000 -0.0136 0.0025 Y 0.0000 -0.0044 -0.0094 0.0000 0.0065 -0.0071 Z -0.0004 0.0000 0.0000 -0.0028 0.0000 0.0000 AT. 6 AL X 0.0000 -0.0173 -0.0049 0.0000 -0.0136 -0.0025 Y 0.0000 0.0044 -0.0094 0.0000 -0.0065 -0.0071 Z -0.0004 0.0000 0.0000 0.0028 0.0000 0.0000 AT. 7 AL X 0.0000 0.0173 -0.0049 0.0000 0.0136 -0.0025 Y 0.0000 0.0044 0.0094 0.0000 -0.0065 0.0071 Z -0.0004 0.0000 0.0000 -0.0028 0.0000 0.0000 AT. 8 AL X 0.0000 0.0173 0.0049 0.0000 0.0136 0.0025 Y 0.0000 -0.0044 0.0094 0.0000 0.0065 0.0071 Z -0.0004 0.0000 0.0000 0.0028 0.0000 0.0000 AT. 9 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0102 0.0218 0.0005 -0.0130 -0.0046 0.0108 AT. 10 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0102 -0.0218 -0.0005 -0.0130 0.0046 -0.0108 AT. 11 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0102 -0.0218 0.0005 0.0130 0.0046 0.0108 AT. 12 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0102 0.0218 -0.0005 0.0130 -0.0046 -0.0108 AT. 13 SI X 0.0000 -0.0105 0.0000 0.0000 0.0017 0.0000 Y 0.0000 0.0000 0.0058 0.0000 0.0000 0.0325 Z -0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0105 0.0000 0.0000 -0.0017 0.0000 Y 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0325 Z -0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0135 0.0073 -0.0240 -0.0032 0.0128 -0.0023 AT. 16 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0135 -0.0073 0.0240 -0.0032 -0.0128 0.0023 AT. 17 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0135 -0.0073 -0.0240 0.0032 -0.0128 -0.0023 AT. 18 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0135 0.0073 0.0240 0.0032 0.0128 0.0023 AT. 19 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0051 -0.0095 -0.0238 0.0078 -0.0192 0.0090 AT. 20 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0051 0.0095 0.0238 0.0078 0.0192 -0.0090 AT. 21 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0051 0.0095 -0.0238 -0.0078 0.0192 0.0090 AT. 22 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0051 -0.0095 0.0238 -0.0078 -0.0192 -0.0090 AT. 23 O X -0.0142 0.0138 -0.0037 0.0083 -0.0167 0.0198 Y -0.0067 0.0033 0.0048 -0.0081 0.0084 -0.0103 Z 0.0041 0.0029 -0.0227 0.0110 -0.0223 0.0120 AT. 24 O X 0.0142 0.0138 -0.0037 -0.0083 -0.0167 0.0198 Y 0.0067 0.0033 0.0048 0.0081 0.0084 -0.0103 Z 0.0041 -0.0029 0.0227 0.0110 0.0223 -0.0120 AT. 25 O X 0.0142 0.0138 0.0037 0.0083 -0.0167 -0.0198 Y -0.0067 -0.0033 0.0048 0.0081 -0.0084 -0.0103 Z 0.0041 -0.0029 -0.0227 -0.0110 0.0223 0.0120 AT. 26 O X -0.0142 0.0138 0.0037 -0.0083 -0.0167 -0.0198 Y 0.0067 -0.0033 0.0048 -0.0081 -0.0084 -0.0103 Z 0.0041 0.0029 0.0227 -0.0110 -0.0223 -0.0120 AT. 27 O X -0.0142 -0.0138 0.0037 0.0083 0.0167 -0.0198 Y -0.0067 -0.0033 -0.0048 -0.0081 -0.0084 0.0103 Z 0.0041 -0.0029 0.0227 0.0110 0.0223 -0.0120 AT. 28 O X 0.0142 -0.0138 0.0037 -0.0083 0.0167 -0.0198 Y 0.0067 -0.0033 -0.0048 0.0081 -0.0084 0.0103 Z 0.0041 0.0029 -0.0227 0.0110 -0.0223 0.0120 AT. 29 O X 0.0142 -0.0138 -0.0037 0.0083 0.0167 0.0198 Y -0.0067 0.0033 -0.0048 0.0081 0.0084 0.0103 Z 0.0041 0.0029 0.0227 -0.0110 -0.0223 -0.0120 AT. 30 O X -0.0142 -0.0138 -0.0037 -0.0083 0.0167 0.0198 Y 0.0067 0.0033 -0.0048 -0.0081 0.0084 0.0103 Z 0.0041 -0.0029 -0.0227 -0.0110 0.0223 0.0120 AT. 31 O X 0.0001 -0.0046 0.0002 -0.0073 0.0021 0.0073 Y 0.0062 0.0198 0.0105 0.0074 -0.0169 0.0210 Z -0.0158 -0.0279 -0.0063 0.0020 0.0154 -0.0031 AT. 32 O X -0.0001 -0.0046 0.0002 0.0073 0.0021 0.0073 Y -0.0062 0.0198 0.0105 -0.0074 -0.0169 0.0210 Z -0.0158 0.0279 0.0063 0.0020 -0.0154 0.0031 AT. 33 O X -0.0001 -0.0046 -0.0002 -0.0073 0.0021 -0.0073 Y 0.0062 -0.0198 0.0105 -0.0074 0.0169 0.0210 Z -0.0158 0.0279 -0.0063 -0.0020 -0.0154 -0.0031 AT. 34 O X 0.0001 -0.0046 -0.0002 0.0073 0.0021 -0.0073 Y -0.0062 -0.0198 0.0105 0.0074 0.0169 0.0210 Z -0.0158 -0.0279 0.0063 -0.0020 0.0154 0.0031 AT. 35 O X 0.0001 0.0046 -0.0002 -0.0073 -0.0021 -0.0073 Y 0.0062 -0.0198 -0.0105 0.0074 0.0169 -0.0210 Z -0.0158 0.0279 0.0063 0.0020 -0.0154 0.0031 AT. 36 O X -0.0001 0.0046 -0.0002 0.0073 -0.0021 -0.0073 Y -0.0062 -0.0198 -0.0105 -0.0074 0.0169 -0.0210 Z -0.0158 -0.0279 -0.0063 0.0020 0.0154 -0.0031 AT. 37 O X -0.0001 0.0046 0.0002 -0.0073 -0.0021 0.0073 Y 0.0062 0.0198 -0.0105 -0.0074 -0.0169 -0.0210 Z -0.0158 -0.0279 0.0063 -0.0020 0.0154 0.0031 AT. 38 O X 0.0001 0.0046 0.0002 0.0073 -0.0021 0.0073 Y -0.0062 0.0198 -0.0105 0.0074 -0.0169 -0.0210 Z -0.0158 0.0279 -0.0063 -0.0020 -0.0154 -0.0031 AT. 39 O X -0.0155 -0.0115 -0.0061 0.0176 0.0175 -0.0049 Y -0.0139 0.0045 0.0005 0.0025 0.0210 -0.0154 Z 0.0115 -0.0038 0.0219 -0.0189 -0.0342 0.0028 AT. 40 O X 0.0155 -0.0115 -0.0061 -0.0176 0.0175 -0.0049 Y 0.0139 0.0045 0.0005 -0.0025 0.0210 -0.0154 Z 0.0115 0.0038 -0.0219 -0.0189 0.0342 -0.0028 AT. 41 O X 0.0155 -0.0115 0.0061 0.0176 0.0175 0.0049 Y -0.0139 -0.0045 0.0005 -0.0025 -0.0210 -0.0154 Z 0.0115 0.0038 0.0219 0.0189 0.0342 0.0028 AT. 42 O X -0.0155 -0.0115 0.0061 -0.0176 0.0175 0.0049 Y 0.0139 -0.0045 0.0005 0.0025 -0.0210 -0.0154 Z 0.0115 -0.0038 -0.0219 0.0189 -0.0342 -0.0028 AT. 43 O X -0.0155 0.0115 0.0061 0.0176 -0.0175 0.0049 Y -0.0139 -0.0045 -0.0005 0.0025 -0.0210 0.0154 Z 0.0115 0.0038 -0.0219 -0.0189 0.0342 -0.0028 AT. 44 O X 0.0155 0.0115 0.0061 -0.0176 -0.0175 0.0049 Y 0.0139 -0.0045 -0.0005 -0.0025 -0.0210 0.0154 Z 0.0115 -0.0038 0.0219 -0.0189 -0.0342 0.0028 AT. 45 O X 0.0155 0.0115 -0.0061 0.0176 -0.0175 -0.0049 Y -0.0139 0.0045 -0.0005 -0.0025 0.0210 0.0154 Z 0.0115 -0.0038 -0.0219 0.0189 -0.0342 -0.0028 AT. 46 O X -0.0155 0.0115 -0.0061 -0.0176 -0.0175 -0.0049 Y 0.0139 0.0045 -0.0005 0.0025 0.0210 0.0154 Z 0.0115 0.0038 0.0219 0.0189 0.0342 0.0028 AT. 47 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0481 -0.0372 -0.0343 -0.0488 -0.0029 0.0029 AT. 48 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0481 0.0372 0.0343 -0.0488 0.0029 -0.0029 AT. 49 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0481 0.0372 -0.0343 0.0488 0.0029 0.0029 AT. 50 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0481 -0.0372 0.0343 0.0488 -0.0029 -0.0029 AT. 51 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0638 0.0534 -0.0350 -0.0325 0.0234 -0.0395 AT. 52 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0638 -0.0534 0.0350 -0.0325 -0.0234 0.0395 AT. 53 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0638 -0.0534 -0.0350 0.0325 -0.0234 -0.0395 AT. 54 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0638 0.0534 0.0350 0.0325 0.0234 0.0395 AT. 55 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0054 0.0137 -0.0420 0.0524 0.0007 0.0281 AT. 56 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0054 -0.0137 0.0420 0.0524 -0.0007 -0.0281 AT. 57 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0054 -0.0137 -0.0420 -0.0524 -0.0007 0.0281 AT. 58 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0054 0.0137 0.0420 -0.0524 0.0007 -0.0281 FREQ(CM**-1) 244.64 244.96 245.67 247.53 249.76 252.64 AT. 1 MG X -0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0025 0.0223 0.0038 -0.0064 -0.0049 Z 0.0000 -0.0555 0.0228 0.0616 -0.0222 0.0134 AT. 2 MG X 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0025 -0.0223 -0.0038 0.0064 0.0049 Z 0.0000 0.0555 0.0228 0.0616 -0.0222 0.0134 AT. 3 MG X 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0025 -0.0223 0.0038 0.0064 -0.0049 Z 0.0000 -0.0555 -0.0228 0.0616 0.0222 0.0134 AT. 4 MG X -0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0025 0.0223 -0.0038 -0.0064 0.0049 Z 0.0000 0.0555 -0.0228 0.0616 0.0222 0.0134 AT. 5 AL X 0.0000 -0.0017 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 Z 0.0126 0.0000 0.0034 -0.0194 0.0147 0.0003 AT. 6 AL X 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 Z -0.0126 0.0000 0.0034 -0.0194 0.0147 0.0003 AT. 7 AL X 0.0000 -0.0017 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 Z -0.0126 0.0000 -0.0034 -0.0194 -0.0147 0.0003 AT. 8 AL X 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 Z 0.0126 0.0000 -0.0034 -0.0194 -0.0147 0.0003 AT. 9 AL X -0.0178 0.0061 -0.0107 0.0000 0.0100 0.0000 Y 0.0111 0.0090 -0.0002 0.0000 -0.0085 0.0000 Z 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0023 AT. 10 AL X 0.0178 0.0061 0.0107 0.0000 -0.0100 0.0000 Y -0.0111 0.0090 0.0002 0.0000 0.0085 0.0000 Z 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0023 AT. 11 AL X -0.0178 -0.0061 0.0107 0.0000 -0.0100 0.0000 Y -0.0111 0.0090 -0.0002 0.0000 -0.0085 0.0000 Z 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0023 AT. 12 AL X 0.0178 -0.0061 -0.0107 0.0000 0.0100 0.0000 Y 0.0111 0.0090 0.0002 0.0000 0.0085 0.0000 Z 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0023 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0164 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0164 -0.0150 -0.0197 -0.0052 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0164 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0164 -0.0150 0.0197 -0.0052 AT. 15 SI X -0.0235 -0.0066 0.0042 0.0000 0.0252 0.0000 Y 0.0200 0.0026 0.0029 0.0000 0.0013 0.0000 Z 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0149 AT. 16 SI X 0.0235 -0.0066 -0.0042 0.0000 -0.0252 0.0000 Y -0.0200 0.0026 -0.0029 0.0000 -0.0013 0.0000 Z 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0149 AT. 17 SI X -0.0235 0.0066 -0.0042 0.0000 -0.0252 0.0000 Y -0.0200 0.0026 0.0029 0.0000 0.0013 0.0000 Z 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0149 AT. 18 SI X 0.0235 0.0066 0.0042 0.0000 0.0252 0.0000 Y 0.0200 0.0026 -0.0029 0.0000 -0.0013 0.0000 Z 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0149 AT. 19 SI X -0.0038 0.0037 0.0156 0.0000 0.0117 0.0000 Y 0.0172 -0.0023 -0.0090 0.0000 -0.0020 0.0000 Z 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0129 AT. 20 SI X 0.0038 0.0037 -0.0156 0.0000 -0.0117 0.0000 Y -0.0172 -0.0023 0.0090 0.0000 0.0020 0.0000 Z 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0129 AT. 21 SI X -0.0038 -0.0037 -0.0156 0.0000 -0.0117 0.0000 Y -0.0172 -0.0023 -0.0090 0.0000 -0.0020 0.0000 Z 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0129 AT. 22 SI X 0.0038 -0.0037 0.0156 0.0000 0.0117 0.0000 Y 0.0172 -0.0023 0.0090 0.0000 0.0020 0.0000 Z 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0129 AT. 23 O X -0.0256 -0.0020 -0.0017 -0.0020 -0.0244 -0.0193 Y -0.0092 0.0005 -0.0020 -0.0066 0.0040 0.0123 Z -0.0054 -0.0054 0.0051 -0.0012 -0.0011 -0.0275 AT. 24 O X 0.0256 -0.0020 0.0017 0.0020 0.0244 0.0193 Y 0.0092 0.0005 0.0020 0.0066 -0.0040 -0.0123 Z -0.0054 0.0054 0.0051 -0.0012 -0.0011 -0.0275 AT. 25 O X -0.0256 0.0020 0.0017 0.0020 0.0244 0.0193 Y 0.0092 0.0005 -0.0020 -0.0066 0.0040 0.0123 Z 0.0054 -0.0054 0.0051 -0.0012 -0.0011 -0.0275 AT. 26 O X 0.0256 0.0020 -0.0017 -0.0020 -0.0244 -0.0193 Y -0.0092 0.0005 0.0020 0.0066 -0.0040 -0.0123 Z 0.0054 0.0054 0.0051 -0.0012 -0.0011 -0.0275 AT. 27 O X 0.0256 -0.0020 0.0017 -0.0020 0.0244 -0.0193 Y 0.0092 0.0005 0.0020 -0.0066 -0.0040 0.0123 Z 0.0054 -0.0054 -0.0051 -0.0012 0.0011 -0.0275 AT. 28 O X -0.0256 -0.0020 -0.0017 0.0020 -0.0244 0.0193 Y -0.0092 0.0005 -0.0020 0.0066 0.0040 -0.0123 Z 0.0054 0.0054 -0.0051 -0.0012 0.0011 -0.0275 AT. 29 O X 0.0256 0.0020 -0.0017 0.0020 -0.0244 0.0193 Y -0.0092 0.0005 0.0020 -0.0066 -0.0040 0.0123 Z -0.0054 -0.0054 -0.0051 -0.0012 0.0011 -0.0275 AT. 30 O X -0.0256 0.0020 0.0017 -0.0020 0.0244 -0.0193 Y 0.0092 0.0005 -0.0020 0.0066 0.0040 -0.0123 Z -0.0054 0.0054 -0.0051 -0.0012 0.0011 -0.0275 AT. 31 O X -0.0001 -0.0099 0.0169 -0.0066 -0.0100 -0.0088 Y -0.0072 -0.0162 -0.0233 0.0038 0.0082 0.0075 Z 0.0037 0.0152 0.0199 -0.0062 -0.0131 -0.0028 AT. 32 O X 0.0001 -0.0099 -0.0169 0.0066 0.0100 0.0088 Y 0.0072 -0.0162 0.0233 -0.0038 -0.0082 -0.0075 Z 0.0037 -0.0152 0.0199 -0.0062 -0.0131 -0.0028 AT. 33 O X -0.0001 0.0099 -0.0169 0.0066 0.0100 0.0088 Y 0.0072 -0.0162 -0.0233 0.0038 0.0082 0.0075 Z -0.0037 0.0152 0.0199 -0.0062 -0.0131 -0.0028 AT. 34 O X 0.0001 0.0099 0.0169 -0.0066 -0.0100 -0.0088 Y -0.0072 -0.0162 0.0233 -0.0038 -0.0082 -0.0075 Z -0.0037 -0.0152 0.0199 -0.0062 -0.0131 -0.0028 AT. 35 O X 0.0001 -0.0099 -0.0169 -0.0066 0.0100 -0.0088 Y 0.0072 -0.0162 0.0233 0.0038 -0.0082 0.0075 Z -0.0037 0.0152 -0.0199 -0.0062 0.0131 -0.0028 AT. 36 O X -0.0001 -0.0099 0.0169 0.0066 -0.0100 0.0088 Y -0.0072 -0.0162 -0.0233 -0.0038 0.0082 -0.0075 Z -0.0037 -0.0152 -0.0199 -0.0062 0.0131 -0.0028 AT. 37 O X 0.0001 0.0099 0.0169 0.0066 -0.0100 0.0088 Y -0.0072 -0.0162 0.0233 0.0038 -0.0082 0.0075 Z 0.0037 0.0152 -0.0199 -0.0062 0.0131 -0.0028 AT. 38 O X -0.0001 0.0099 -0.0169 -0.0066 0.0100 -0.0088 Y 0.0072 -0.0162 -0.0233 -0.0038 0.0082 -0.0075 Z 0.0037 -0.0152 -0.0199 -0.0062 0.0131 -0.0028 AT. 39 O X 0.0056 0.0029 0.0114 0.0040 0.0133 -0.0175 Y 0.0039 0.0042 0.0118 0.0135 0.0017 -0.0182 Z 0.0040 -0.0068 -0.0005 -0.0128 -0.0007 0.0259 AT. 40 O X -0.0056 0.0029 -0.0114 -0.0040 -0.0133 0.0175 Y -0.0039 0.0042 -0.0118 -0.0135 -0.0017 0.0182 Z 0.0040 0.0068 -0.0005 -0.0128 -0.0007 0.0259 AT. 41 O X 0.0056 -0.0029 -0.0114 -0.0040 -0.0133 0.0175 Y -0.0039 0.0042 0.0118 0.0135 0.0017 -0.0182 Z -0.0040 -0.0068 -0.0005 -0.0128 -0.0007 0.0259 AT. 42 O X -0.0056 -0.0029 0.0114 0.0040 0.0133 -0.0175 Y 0.0039 0.0042 -0.0118 -0.0135 -0.0017 0.0182 Z -0.0040 0.0068 -0.0005 -0.0128 -0.0007 0.0259 AT. 43 O X -0.0056 0.0029 -0.0114 0.0040 -0.0133 -0.0175 Y -0.0039 0.0042 -0.0118 0.0135 -0.0017 -0.0182 Z -0.0040 -0.0068 0.0005 -0.0128 0.0007 0.0259 AT. 44 O X 0.0056 0.0029 0.0114 -0.0040 0.0133 0.0175 Y 0.0039 0.0042 0.0118 -0.0135 0.0017 0.0182 Z -0.0040 0.0068 0.0005 -0.0128 0.0007 0.0259 AT. 45 O X -0.0056 -0.0029 0.0114 -0.0040 0.0133 0.0175 Y 0.0039 0.0042 -0.0118 0.0135 -0.0017 -0.0182 Z 0.0040 -0.0068 0.0005 -0.0128 0.0007 0.0259 AT. 46 O X 0.0056 -0.0029 -0.0114 0.0040 -0.0133 -0.0175 Y -0.0039 0.0042 0.0118 -0.0135 0.0017 0.0182 Z 0.0040 0.0068 0.0005 -0.0128 0.0007 0.0259 AT. 47 O X -0.0036 0.0043 0.0162 0.0000 0.0108 0.0000 Y 0.0352 -0.0013 -0.0201 0.0000 -0.0347 0.0000 Z 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0221 AT. 48 O X 0.0036 0.0043 -0.0162 0.0000 -0.0108 0.0000 Y -0.0352 -0.0013 0.0201 0.0000 0.0347 0.0000 Z 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0221 AT. 49 O X -0.0036 -0.0043 -0.0162 0.0000 -0.0108 0.0000 Y -0.0352 -0.0013 -0.0201 0.0000 -0.0347 0.0000 Z 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0221 AT. 50 O X 0.0036 -0.0043 0.0162 0.0000 0.0108 0.0000 Y 0.0352 -0.0013 0.0201 0.0000 0.0347 0.0000 Z 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0221 AT. 51 O X -0.0247 0.0127 0.0216 0.0000 0.0269 0.0000 Y 0.0107 0.0193 0.0266 0.0000 0.0072 0.0000 Z 0.0000 0.0000 0.0000 -0.0029 0.0000 -0.0105 AT. 52 O X 0.0247 0.0127 -0.0216 0.0000 -0.0269 0.0000 Y -0.0107 0.0193 -0.0266 0.0000 -0.0072 0.0000 Z 0.0000 0.0000 0.0000 -0.0029 0.0000 -0.0105 AT. 53 O X -0.0247 -0.0127 -0.0216 0.0000 -0.0269 0.0000 Y -0.0107 0.0193 0.0266 0.0000 0.0072 0.0000 Z 0.0000 0.0000 0.0000 -0.0029 0.0000 -0.0105 AT. 54 O X 0.0247 -0.0127 0.0216 0.0000 0.0269 0.0000 Y 0.0107 0.0193 -0.0266 0.0000 -0.0072 0.0000 Z 0.0000 0.0000 0.0000 -0.0029 0.0000 -0.0105 AT. 55 O X -0.0031 -0.0216 -0.0125 0.0000 0.0015 0.0000 Y 0.0135 0.0086 0.0045 0.0000 0.0046 0.0000 Z 0.0000 0.0000 0.0000 0.0049 0.0000 -0.0192 AT. 56 O X 0.0031 -0.0216 0.0125 0.0000 -0.0015 0.0000 Y -0.0135 0.0086 -0.0045 0.0000 -0.0046 0.0000 Z 0.0000 0.0000 0.0000 0.0049 0.0000 -0.0192 AT. 57 O X -0.0031 0.0216 0.0125 0.0000 -0.0015 0.0000 Y -0.0135 0.0086 0.0045 0.0000 0.0046 0.0000 Z 0.0000 0.0000 0.0000 0.0049 0.0000 -0.0192 AT. 58 O X 0.0031 0.0216 -0.0125 0.0000 0.0015 0.0000 Y 0.0135 0.0086 -0.0045 0.0000 -0.0046 0.0000 Z 0.0000 0.0000 0.0000 0.0049 0.0000 -0.0192 FREQ(CM**-1) 255.07 260.06 265.69 266.11 267.11 267.53 AT. 1 MG X -0.0068 0.0092 0.0000 -0.0057 -0.0016 -0.0040 Y 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0088 0.0000 0.0000 0.0000 AT. 2 MG X -0.0068 0.0092 0.0000 0.0057 0.0016 -0.0040 Y 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 AT. 3 MG X -0.0068 -0.0092 0.0000 0.0057 -0.0016 -0.0040 Y 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 AT. 4 MG X -0.0068 -0.0092 0.0000 -0.0057 0.0016 -0.0040 Y 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0088 0.0000 0.0000 0.0000 AT. 5 AL X -0.0165 0.0129 0.0042 0.0000 0.0000 -0.0039 Y -0.0014 0.0089 -0.0069 0.0000 0.0000 -0.0078 Z 0.0000 0.0000 0.0000 0.0173 -0.0058 0.0000 AT. 6 AL X -0.0165 0.0129 -0.0042 0.0000 0.0000 -0.0039 Y 0.0014 -0.0089 -0.0069 0.0000 0.0000 0.0078 Z 0.0000 0.0000 0.0000 -0.0173 0.0058 0.0000 AT. 7 AL X -0.0165 -0.0129 -0.0042 0.0000 0.0000 -0.0039 Y -0.0014 -0.0089 0.0069 0.0000 0.0000 -0.0078 Z 0.0000 0.0000 0.0000 -0.0173 -0.0058 0.0000 AT. 8 AL X -0.0165 -0.0129 0.0042 0.0000 0.0000 -0.0039 Y 0.0014 0.0089 0.0069 0.0000 0.0000 0.0078 Z 0.0000 0.0000 0.0000 0.0173 0.0058 0.0000 AT. 9 AL X 0.0018 0.0000 0.0000 0.0293 0.0000 0.0059 Y -0.0141 0.0000 0.0000 0.0111 0.0000 0.0115 Z 0.0000 0.0080 -0.0237 0.0000 0.0047 0.0000 AT. 10 AL X 0.0018 0.0000 0.0000 -0.0293 0.0000 0.0059 Y -0.0141 0.0000 0.0000 -0.0111 0.0000 0.0115 Z 0.0000 -0.0080 0.0237 0.0000 0.0047 0.0000 AT. 11 AL X 0.0018 0.0000 0.0000 0.0293 0.0000 0.0059 Y 0.0141 0.0000 0.0000 -0.0111 0.0000 -0.0115 Z 0.0000 -0.0080 -0.0237 0.0000 -0.0047 0.0000 AT. 12 AL X 0.0018 0.0000 0.0000 -0.0293 0.0000 0.0059 Y 0.0141 0.0000 0.0000 0.0111 0.0000 -0.0115 Z 0.0000 0.0080 0.0237 0.0000 -0.0047 0.0000 AT. 13 SI X -0.0113 0.0106 0.0000 0.0000 0.0000 -0.0101 Y 0.0000 0.0000 0.0060 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X -0.0113 -0.0106 0.0000 0.0000 0.0000 -0.0101 Y 0.0000 0.0000 -0.0060 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X 0.0241 0.0000 0.0000 -0.0003 0.0000 -0.0026 Y -0.0099 0.0000 0.0000 -0.0096 0.0000 -0.0090 Z 0.0000 0.0248 -0.0059 0.0000 -0.0167 0.0000 AT. 16 SI X 0.0241 0.0000 0.0000 0.0003 0.0000 -0.0026 Y -0.0099 0.0000 0.0000 0.0096 0.0000 -0.0090 Z 0.0000 -0.0248 0.0059 0.0000 -0.0167 0.0000 AT. 17 SI X 0.0241 0.0000 0.0000 -0.0003 0.0000 -0.0026 Y 0.0099 0.0000 0.0000 0.0096 0.0000 0.0090 Z 0.0000 -0.0248 -0.0059 0.0000 0.0167 0.0000 AT. 18 SI X 0.0241 0.0000 0.0000 0.0003 0.0000 -0.0026 Y 0.0099 0.0000 0.0000 -0.0096 0.0000 0.0090 Z 0.0000 0.0248 0.0059 0.0000 0.0167 0.0000 AT. 19 SI X -0.0090 0.0000 0.0000 -0.0298 0.0000 0.0061 Y -0.0041 0.0000 0.0000 -0.0044 0.0000 -0.0142 Z 0.0000 0.0120 0.0139 0.0000 -0.0135 0.0000 AT. 20 SI X -0.0090 0.0000 0.0000 0.0298 0.0000 0.0061 Y -0.0041 0.0000 0.0000 0.0044 0.0000 -0.0142 Z 0.0000 -0.0120 -0.0139 0.0000 -0.0135 0.0000 AT. 21 SI X -0.0090 0.0000 0.0000 -0.0298 0.0000 0.0061 Y 0.0041 0.0000 0.0000 0.0044 0.0000 0.0142 Z 0.0000 -0.0120 0.0139 0.0000 0.0135 0.0000 AT. 22 SI X -0.0090 0.0000 0.0000 0.0298 0.0000 0.0061 Y 0.0041 0.0000 0.0000 -0.0044 0.0000 0.0142 Z 0.0000 0.0120 -0.0139 0.0000 0.0135 0.0000 AT. 23 O X 0.0164 -0.0186 -0.0057 -0.0035 0.0199 -0.0051 Y 0.0068 0.0117 0.0020 -0.0027 -0.0079 0.0123 Z -0.0015 -0.0345 -0.0109 -0.0035 0.0265 -0.0038 AT. 24 O X 0.0164 -0.0186 -0.0057 0.0035 -0.0199 -0.0051 Y 0.0068 0.0117 0.0020 0.0027 0.0079 0.0123 Z 0.0015 0.0345 0.0109 -0.0035 0.0265 0.0038 AT. 25 O X 0.0164 -0.0186 0.0057 -0.0035 0.0199 -0.0051 Y -0.0068 -0.0117 0.0020 0.0027 0.0079 -0.0123 Z 0.0015 0.0345 -0.0109 0.0035 -0.0265 0.0038 AT. 26 O X 0.0164 -0.0186 0.0057 0.0035 -0.0199 -0.0051 Y -0.0068 -0.0117 0.0020 -0.0027 -0.0079 -0.0123 Z -0.0015 -0.0345 0.0109 0.0035 -0.0265 -0.0038 AT. 27 O X 0.0164 0.0186 0.0057 0.0035 0.0199 -0.0051 Y 0.0068 -0.0117 -0.0020 0.0027 -0.0079 0.0123 Z -0.0015 0.0345 0.0109 0.0035 0.0265 -0.0038 AT. 28 O X 0.0164 0.0186 0.0057 -0.0035 -0.0199 -0.0051 Y 0.0068 -0.0117 -0.0020 -0.0027 0.0079 0.0123 Z 0.0015 -0.0345 -0.0109 0.0035 0.0265 0.0038 AT. 29 O X 0.0164 0.0186 -0.0057 0.0035 0.0199 -0.0051 Y -0.0068 0.0117 -0.0020 -0.0027 0.0079 -0.0123 Z 0.0015 -0.0345 0.0109 -0.0035 -0.0265 0.0038 AT. 30 O X 0.0164 0.0186 -0.0057 -0.0035 -0.0199 -0.0051 Y -0.0068 0.0117 -0.0020 0.0027 -0.0079 -0.0123 Z -0.0015 0.0345 -0.0109 -0.0035 -0.0265 -0.0038 AT. 31 O X -0.0130 0.0104 0.0135 0.0098 -0.0032 -0.0049 Y 0.0112 0.0048 0.0158 -0.0137 0.0230 -0.0405 Z -0.0059 -0.0064 -0.0276 0.0038 -0.0199 0.0271 AT. 32 O X -0.0130 0.0104 0.0135 -0.0098 0.0032 -0.0049 Y 0.0112 0.0048 0.0158 0.0137 -0.0230 -0.0405 Z 0.0059 0.0064 0.0276 0.0038 -0.0199 -0.0271 AT. 33 O X -0.0130 0.0104 -0.0135 0.0098 -0.0032 -0.0049 Y -0.0112 -0.0048 0.0158 0.0137 -0.0230 0.0405 Z 0.0059 0.0064 -0.0276 -0.0038 0.0199 -0.0271 AT. 34 O X -0.0130 0.0104 -0.0135 -0.0098 0.0032 -0.0049 Y -0.0112 -0.0048 0.0158 -0.0137 0.0230 0.0405 Z -0.0059 -0.0064 0.0276 -0.0038 0.0199 0.0271 AT. 35 O X -0.0130 -0.0104 -0.0135 -0.0098 -0.0032 -0.0049 Y 0.0112 -0.0048 -0.0158 0.0137 0.0230 -0.0405 Z -0.0059 0.0064 0.0276 -0.0038 -0.0199 0.0271 AT. 36 O X -0.0130 -0.0104 -0.0135 0.0098 0.0032 -0.0049 Y 0.0112 -0.0048 -0.0158 -0.0137 -0.0230 -0.0405 Z 0.0059 -0.0064 -0.0276 -0.0038 -0.0199 -0.0271 AT. 37 O X -0.0130 -0.0104 0.0135 -0.0098 -0.0032 -0.0049 Y -0.0112 0.0048 -0.0158 -0.0137 -0.0230 0.0405 Z 0.0059 -0.0064 0.0276 0.0038 0.0199 -0.0271 AT. 38 O X -0.0130 -0.0104 0.0135 0.0098 0.0032 -0.0049 Y -0.0112 0.0048 -0.0158 0.0137 0.0230 0.0405 Z -0.0059 0.0064 -0.0276 0.0038 0.0199 0.0271 AT. 39 O X -0.0215 -0.0091 0.0232 0.0199 -0.0172 -0.0005 Y 0.0064 -0.0083 0.0058 0.0031 -0.0063 0.0090 Z 0.0065 0.0192 -0.0246 -0.0025 0.0218 0.0038 AT. 40 O X -0.0215 -0.0091 0.0232 -0.0199 0.0172 -0.0005 Y 0.0064 -0.0083 0.0058 -0.0031 0.0063 0.0090 Z -0.0065 -0.0192 0.0246 -0.0025 0.0218 -0.0038 AT. 41 O X -0.0215 -0.0091 -0.0232 0.0199 -0.0172 -0.0005 Y -0.0064 0.0083 0.0058 -0.0031 0.0063 -0.0090 Z -0.0065 -0.0192 -0.0246 0.0025 -0.0218 -0.0038 AT. 42 O X -0.0215 -0.0091 -0.0232 -0.0199 0.0172 -0.0005 Y -0.0064 0.0083 0.0058 0.0031 -0.0063 -0.0090 Z 0.0065 0.0192 0.0246 0.0025 -0.0218 0.0038 AT. 43 O X -0.0215 0.0091 -0.0232 -0.0199 -0.0172 -0.0005 Y 0.0064 0.0083 -0.0058 -0.0031 -0.0063 0.0090 Z 0.0065 -0.0192 0.0246 0.0025 0.0218 0.0038 AT. 44 O X -0.0215 0.0091 -0.0232 0.0199 0.0172 -0.0005 Y 0.0064 0.0083 -0.0058 0.0031 0.0063 0.0090 Z -0.0065 0.0192 -0.0246 0.0025 0.0218 -0.0038 AT. 45 O X -0.0215 0.0091 0.0232 -0.0199 -0.0172 -0.0005 Y -0.0064 -0.0083 -0.0058 0.0031 0.0063 -0.0090 Z -0.0065 0.0192 0.0246 -0.0025 -0.0218 -0.0038 AT. 46 O X -0.0215 0.0091 0.0232 0.0199 0.0172 -0.0005 Y -0.0064 -0.0083 -0.0058 -0.0031 -0.0063 -0.0090 Z 0.0065 -0.0192 -0.0246 -0.0025 -0.0218 0.0038 AT. 47 O X -0.0082 0.0000 0.0000 -0.0276 0.0000 0.0077 Y 0.0129 0.0000 0.0000 -0.0073 0.0000 -0.0035 Z 0.0000 -0.0131 -0.0035 0.0000 -0.0154 0.0000 AT. 48 O X -0.0082 0.0000 0.0000 0.0276 0.0000 0.0077 Y 0.0129 0.0000 0.0000 0.0073 0.0000 -0.0035 Z 0.0000 0.0131 0.0035 0.0000 -0.0154 0.0000 AT. 49 O X -0.0082 0.0000 0.0000 -0.0276 0.0000 0.0077 Y -0.0129 0.0000 0.0000 0.0073 0.0000 0.0035 Z 0.0000 0.0131 -0.0035 0.0000 0.0154 0.0000 AT. 50 O X -0.0082 0.0000 0.0000 0.0276 0.0000 0.0077 Y -0.0129 0.0000 0.0000 -0.0073 0.0000 0.0035 Z 0.0000 -0.0131 0.0035 0.0000 0.0154 0.0000 AT. 51 O X 0.0387 0.0000 0.0000 -0.0107 0.0000 0.0131 Y 0.0140 0.0000 0.0000 -0.0238 0.0000 0.0132 Z 0.0000 0.0021 0.0007 0.0000 -0.0011 0.0000 AT. 52 O X 0.0387 0.0000 0.0000 0.0107 0.0000 0.0131 Y 0.0140 0.0000 0.0000 0.0238 0.0000 0.0132 Z 0.0000 -0.0021 -0.0007 0.0000 -0.0011 0.0000 AT. 53 O X 0.0387 0.0000 0.0000 -0.0107 0.0000 0.0131 Y -0.0140 0.0000 0.0000 0.0238 0.0000 -0.0132 Z 0.0000 -0.0021 0.0007 0.0000 0.0011 0.0000 AT. 54 O X 0.0387 0.0000 0.0000 0.0107 0.0000 0.0131 Y -0.0140 0.0000 0.0000 -0.0238 0.0000 -0.0132 Z 0.0000 0.0021 -0.0007 0.0000 0.0011 0.0000 AT. 55 O X 0.0244 0.0000 0.0000 0.0017 0.0000 0.0047 Y -0.0117 0.0000 0.0000 -0.0119 0.0000 -0.0114 Z 0.0000 -0.0155 -0.0034 0.0000 -0.0095 0.0000 AT. 56 O X 0.0244 0.0000 0.0000 -0.0017 0.0000 0.0047 Y -0.0117 0.0000 0.0000 0.0119 0.0000 -0.0114 Z 0.0000 0.0155 0.0034 0.0000 -0.0095 0.0000 AT. 57 O X 0.0244 0.0000 0.0000 0.0017 0.0000 0.0047 Y 0.0117 0.0000 0.0000 0.0119 0.0000 0.0114 Z 0.0000 0.0155 -0.0034 0.0000 0.0095 0.0000 AT. 58 O X 0.0244 0.0000 0.0000 -0.0017 0.0000 0.0047 Y 0.0117 0.0000 0.0000 -0.0119 0.0000 0.0114 Z 0.0000 -0.0155 0.0034 0.0000 0.0095 0.0000 FREQ(CM**-1) 271.57 271.59 288.15 292.56 297.27 297.73 AT. 1 MG X 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0171 Y -0.0204 -0.0062 0.0000 0.0459 0.0019 0.0000 Z 0.0379 -0.0186 0.0000 0.0008 0.0205 0.0000 AT. 2 MG X 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0171 Y 0.0204 -0.0062 0.0000 -0.0459 -0.0019 0.0000 Z 0.0379 0.0186 0.0000 0.0008 0.0205 0.0000 AT. 3 MG X 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0171 Y 0.0204 -0.0062 0.0000 0.0459 -0.0019 0.0000 Z -0.0379 -0.0186 0.0000 0.0008 -0.0205 0.0000 AT. 4 MG X 0.0000 0.0000 0.0135 0.0000 0.0000 0.0171 Y -0.0204 -0.0062 0.0000 -0.0459 0.0019 0.0000 Z -0.0379 0.0186 0.0000 0.0008 -0.0205 0.0000 AT. 5 AL X 0.0000 0.0196 0.0302 0.0000 0.0000 0.0000 Y 0.0000 0.0130 0.0243 0.0000 0.0000 0.0000 Z 0.0131 0.0000 0.0000 0.0032 0.0046 -0.0015 AT. 6 AL X 0.0000 -0.0196 0.0302 0.0000 0.0000 0.0000 Y 0.0000 0.0130 -0.0243 0.0000 0.0000 0.0000 Z 0.0131 0.0000 0.0000 0.0032 0.0046 0.0015 AT. 7 AL X 0.0000 0.0196 -0.0302 0.0000 0.0000 0.0000 Y 0.0000 0.0130 -0.0243 0.0000 0.0000 0.0000 Z -0.0131 0.0000 0.0000 0.0032 -0.0046 0.0015 AT. 8 AL X 0.0000 -0.0196 -0.0302 0.0000 0.0000 0.0000 Y 0.0000 0.0130 0.0243 0.0000 0.0000 0.0000 Z -0.0131 0.0000 0.0000 0.0032 -0.0046 -0.0015 AT. 9 AL X 0.0013 -0.0113 0.0000 0.0000 -0.0041 -0.0058 Y 0.0088 -0.0046 0.0000 0.0000 -0.0265 -0.0010 Z 0.0000 0.0000 0.0065 -0.0159 0.0000 0.0000 AT. 10 AL X -0.0013 -0.0113 0.0000 0.0000 0.0041 0.0058 Y -0.0088 -0.0046 0.0000 0.0000 0.0265 0.0010 Z 0.0000 0.0000 -0.0065 -0.0159 0.0000 0.0000 AT. 11 AL X -0.0013 0.0113 0.0000 0.0000 0.0041 -0.0058 Y 0.0088 -0.0046 0.0000 0.0000 -0.0265 0.0010 Z 0.0000 0.0000 -0.0065 -0.0159 0.0000 0.0000 AT. 12 AL X 0.0013 0.0113 0.0000 0.0000 -0.0041 0.0058 Y -0.0088 -0.0046 0.0000 0.0000 0.0265 -0.0010 Z 0.0000 0.0000 0.0065 -0.0159 0.0000 0.0000 AT. 13 SI X 0.0000 0.0000 -0.0060 0.0000 0.0000 0.0000 Y 0.0000 0.0184 0.0000 0.0000 0.0000 0.0000 Z 0.0017 0.0000 0.0000 -0.0091 -0.0365 0.0000 AT. 14 SI X 0.0000 0.0000 0.0060 0.0000 0.0000 0.0000 Y 0.0000 0.0184 0.0000 0.0000 0.0000 0.0000 Z -0.0017 0.0000 0.0000 -0.0091 0.0365 0.0000 AT. 15 SI X 0.0099 0.0039 0.0000 0.0000 -0.0011 0.0009 Y 0.0131 0.0043 0.0000 0.0000 -0.0011 0.0127 Z 0.0000 0.0000 0.0026 -0.0015 0.0000 0.0000 AT. 16 SI X -0.0099 0.0039 0.0000 0.0000 0.0011 -0.0009 Y -0.0131 0.0043 0.0000 0.0000 0.0011 -0.0127 Z 0.0000 0.0000 -0.0026 -0.0015 0.0000 0.0000 AT. 17 SI X -0.0099 -0.0039 0.0000 0.0000 0.0011 0.0009 Y 0.0131 0.0043 0.0000 0.0000 -0.0011 -0.0127 Z 0.0000 0.0000 -0.0026 -0.0015 0.0000 0.0000 AT. 18 SI X 0.0099 -0.0039 0.0000 0.0000 -0.0011 -0.0009 Y -0.0131 0.0043 0.0000 0.0000 0.0011 0.0127 Z 0.0000 0.0000 0.0026 -0.0015 0.0000 0.0000 AT. 19 SI X 0.0073 0.0003 0.0000 0.0000 0.0029 0.0030 Y 0.0119 -0.0112 0.0000 0.0000 0.0072 0.0188 Z 0.0000 0.0000 -0.0066 0.0077 0.0000 0.0000 AT. 20 SI X -0.0073 0.0003 0.0000 0.0000 -0.0029 -0.0030 Y -0.0119 -0.0112 0.0000 0.0000 -0.0072 -0.0188 Z 0.0000 0.0000 0.0066 0.0077 0.0000 0.0000 AT. 21 SI X -0.0073 -0.0003 0.0000 0.0000 -0.0029 0.0030 Y 0.0119 -0.0112 0.0000 0.0000 0.0072 -0.0188 Z 0.0000 0.0000 0.0066 0.0077 0.0000 0.0000 AT. 22 SI X 0.0073 -0.0003 0.0000 0.0000 0.0029 -0.0030 Y -0.0119 -0.0112 0.0000 0.0000 -0.0072 0.0188 Z 0.0000 0.0000 -0.0066 0.0077 0.0000 0.0000 AT. 23 O X -0.0037 -0.0164 0.0077 -0.0015 0.0090 0.0168 Y 0.0078 0.0195 -0.0204 0.0018 -0.0028 -0.0088 Z 0.0056 -0.0117 0.0063 -0.0009 0.0060 0.0109 AT. 24 O X 0.0037 -0.0164 0.0077 0.0015 -0.0090 -0.0168 Y -0.0078 0.0195 -0.0204 -0.0018 0.0028 0.0088 Z 0.0056 0.0117 -0.0063 -0.0009 0.0060 0.0109 AT. 25 O X 0.0037 0.0164 0.0077 0.0015 -0.0090 0.0168 Y 0.0078 0.0195 0.0204 0.0018 -0.0028 0.0088 Z 0.0056 -0.0117 -0.0063 -0.0009 0.0060 -0.0109 AT. 26 O X -0.0037 0.0164 0.0077 -0.0015 0.0090 -0.0168 Y -0.0078 0.0195 0.0204 -0.0018 0.0028 -0.0088 Z 0.0056 0.0117 0.0063 -0.0009 0.0060 -0.0109 AT. 27 O X 0.0037 -0.0164 -0.0077 -0.0015 -0.0090 -0.0168 Y -0.0078 0.0195 0.0204 0.0018 0.0028 0.0088 Z -0.0056 -0.0117 -0.0063 -0.0009 -0.0060 -0.0109 AT. 28 O X -0.0037 -0.0164 -0.0077 0.0015 0.0090 0.0168 Y 0.0078 0.0195 0.0204 -0.0018 -0.0028 -0.0088 Z -0.0056 0.0117 0.0063 -0.0009 -0.0060 -0.0109 AT. 29 O X -0.0037 0.0164 -0.0077 0.0015 0.0090 -0.0168 Y -0.0078 0.0195 -0.0204 0.0018 0.0028 -0.0088 Z -0.0056 -0.0117 0.0063 -0.0009 -0.0060 0.0109 AT. 30 O X 0.0037 0.0164 -0.0077 -0.0015 -0.0090 0.0168 Y 0.0078 0.0195 -0.0204 -0.0018 -0.0028 0.0088 Z -0.0056 0.0117 -0.0063 -0.0009 -0.0060 0.0109 AT. 31 O X -0.0054 0.0141 0.0011 0.0098 -0.0033 -0.0002 Y 0.0023 0.0101 -0.0056 -0.0202 -0.0084 -0.0004 Z 0.0080 -0.0076 -0.0006 0.0014 -0.0166 0.0005 AT. 32 O X 0.0054 0.0141 0.0011 -0.0098 0.0033 0.0002 Y -0.0023 0.0101 -0.0056 0.0202 0.0084 0.0004 Z 0.0080 0.0076 0.0006 0.0014 -0.0166 0.0005 AT. 33 O X 0.0054 -0.0141 0.0011 -0.0098 0.0033 -0.0002 Y 0.0023 0.0101 0.0056 -0.0202 -0.0084 0.0004 Z 0.0080 -0.0076 0.0006 0.0014 -0.0166 -0.0005 AT. 34 O X -0.0054 -0.0141 0.0011 0.0098 -0.0033 0.0002 Y -0.0023 0.0101 0.0056 0.0202 0.0084 -0.0004 Z 0.0080 0.0076 -0.0006 0.0014 -0.0166 -0.0005 AT. 35 O X 0.0054 0.0141 -0.0011 0.0098 0.0033 0.0002 Y -0.0023 0.0101 0.0056 -0.0202 0.0084 0.0004 Z -0.0080 -0.0076 0.0006 0.0014 0.0166 -0.0005 AT. 36 O X -0.0054 0.0141 -0.0011 -0.0098 -0.0033 -0.0002 Y 0.0023 0.0101 0.0056 0.0202 -0.0084 -0.0004 Z -0.0080 0.0076 -0.0006 0.0014 0.0166 -0.0005 AT. 37 O X -0.0054 -0.0141 -0.0011 -0.0098 -0.0033 0.0002 Y -0.0023 0.0101 -0.0056 -0.0202 0.0084 -0.0004 Z -0.0080 -0.0076 -0.0006 0.0014 0.0166 0.0005 AT. 38 O X 0.0054 -0.0141 -0.0011 0.0098 0.0033 -0.0002 Y 0.0023 0.0101 -0.0056 0.0202 -0.0084 0.0004 Z -0.0080 0.0076 0.0006 0.0014 0.0166 0.0005 AT. 39 O X -0.0063 0.0036 0.0151 0.0041 0.0036 0.0061 Y -0.0199 -0.0081 -0.0096 0.0050 -0.0096 0.0227 Z 0.0143 -0.0001 -0.0083 0.0005 -0.0001 -0.0059 AT. 40 O X 0.0063 0.0036 0.0151 -0.0041 -0.0036 -0.0061 Y 0.0199 -0.0081 -0.0096 -0.0050 0.0096 -0.0227 Z 0.0143 0.0001 0.0083 0.0005 -0.0001 -0.0059 AT. 41 O X 0.0063 -0.0036 0.0151 -0.0041 -0.0036 0.0061 Y -0.0199 -0.0081 0.0096 0.0050 -0.0096 -0.0227 Z 0.0143 -0.0001 0.0083 0.0005 -0.0001 0.0059 AT. 42 O X -0.0063 -0.0036 0.0151 0.0041 0.0036 -0.0061 Y 0.0199 -0.0081 0.0096 -0.0050 0.0096 0.0227 Z 0.0143 0.0001 -0.0083 0.0005 -0.0001 0.0059 AT. 43 O X 0.0063 0.0036 -0.0151 0.0041 -0.0036 -0.0061 Y 0.0199 -0.0081 0.0096 0.0050 0.0096 -0.0227 Z -0.0143 -0.0001 0.0083 0.0005 0.0001 0.0059 AT. 44 O X -0.0063 0.0036 -0.0151 -0.0041 0.0036 0.0061 Y -0.0199 -0.0081 0.0096 -0.0050 -0.0096 0.0227 Z -0.0143 0.0001 -0.0083 0.0005 0.0001 0.0059 AT. 45 O X -0.0063 -0.0036 -0.0151 -0.0041 0.0036 -0.0061 Y 0.0199 -0.0081 -0.0096 0.0050 0.0096 0.0227 Z -0.0143 -0.0001 -0.0083 0.0005 0.0001 -0.0059 AT. 46 O X 0.0063 -0.0036 -0.0151 0.0041 -0.0036 0.0061 Y -0.0199 -0.0081 -0.0096 -0.0050 -0.0096 -0.0227 Z -0.0143 0.0001 0.0083 0.0005 0.0001 -0.0059 AT. 47 O X 0.0067 0.0029 0.0000 0.0000 0.0045 0.0081 Y -0.0166 -0.0432 0.0000 0.0000 0.0047 -0.0210 Z 0.0000 0.0000 -0.0309 0.0213 0.0000 0.0000 AT. 48 O X -0.0067 0.0029 0.0000 0.0000 -0.0045 -0.0081 Y 0.0166 -0.0432 0.0000 0.0000 -0.0047 0.0210 Z 0.0000 0.0000 0.0309 0.0213 0.0000 0.0000 AT. 49 O X -0.0067 -0.0029 0.0000 0.0000 -0.0045 0.0081 Y -0.0166 -0.0432 0.0000 0.0000 0.0047 0.0210 Z 0.0000 0.0000 0.0309 0.0213 0.0000 0.0000 AT. 50 O X 0.0067 -0.0029 0.0000 0.0000 0.0045 -0.0081 Y 0.0166 -0.0432 0.0000 0.0000 -0.0047 -0.0210 Z 0.0000 0.0000 -0.0309 0.0213 0.0000 0.0000 AT. 51 O X -0.0100 -0.0038 0.0000 0.0000 -0.0042 -0.0330 Y -0.0072 -0.0028 0.0000 0.0000 -0.0105 -0.0283 Z 0.0000 0.0000 0.0036 0.0199 0.0000 0.0000 AT. 52 O X 0.0100 -0.0038 0.0000 0.0000 0.0042 0.0330 Y 0.0072 -0.0028 0.0000 0.0000 0.0105 0.0283 Z 0.0000 0.0000 -0.0036 0.0199 0.0000 0.0000 AT. 53 O X 0.0100 0.0038 0.0000 0.0000 0.0042 -0.0330 Y -0.0072 -0.0028 0.0000 0.0000 -0.0105 0.0283 Z 0.0000 0.0000 -0.0036 0.0199 0.0000 0.0000 AT. 54 O X -0.0100 0.0038 0.0000 0.0000 -0.0042 0.0330 Y 0.0072 -0.0028 0.0000 0.0000 0.0105 -0.0283 Z 0.0000 0.0000 0.0036 0.0199 0.0000 0.0000 AT. 55 O X 0.0268 0.0142 0.0000 0.0000 -0.0399 -0.0081 Y 0.0052 -0.0070 0.0000 0.0000 0.0158 0.0175 Z 0.0000 0.0000 -0.0261 -0.0261 0.0000 0.0000 AT. 56 O X -0.0268 0.0142 0.0000 0.0000 0.0399 0.0081 Y -0.0052 -0.0070 0.0000 0.0000 -0.0158 -0.0175 Z 0.0000 0.0000 0.0261 -0.0261 0.0000 0.0000 AT. 57 O X -0.0268 -0.0142 0.0000 0.0000 0.0399 -0.0081 Y 0.0052 -0.0070 0.0000 0.0000 0.0158 -0.0175 Z 0.0000 0.0000 0.0261 -0.0261 0.0000 0.0000 AT. 58 O X 0.0268 -0.0142 0.0000 0.0000 -0.0399 0.0081 Y -0.0052 -0.0070 0.0000 0.0000 -0.0158 0.0175 Z 0.0000 0.0000 -0.0261 -0.0261 0.0000 0.0000 FREQ(CM**-1) 297.93 298.15 298.32 302.65 306.24 314.56 AT. 1 MG X 0.0000 0.0002 0.0068 0.0000 0.0000 -0.0093 Y -0.0037 0.0000 0.0000 -0.0041 0.0091 0.0000 Z -0.0384 0.0000 0.0000 -0.0119 -0.0199 0.0000 AT. 2 MG X 0.0000 0.0002 -0.0068 0.0000 0.0000 0.0093 Y -0.0037 0.0000 0.0000 0.0041 0.0091 0.0000 Z 0.0384 0.0000 0.0000 -0.0119 0.0199 0.0000 AT. 3 MG X 0.0000 0.0002 0.0068 0.0000 0.0000 0.0093 Y 0.0037 0.0000 0.0000 0.0041 -0.0091 0.0000 Z 0.0384 0.0000 0.0000 0.0119 0.0199 0.0000 AT. 4 MG X 0.0000 0.0002 -0.0068 0.0000 0.0000 -0.0093 Y 0.0037 0.0000 0.0000 -0.0041 -0.0091 0.0000 Z -0.0384 0.0000 0.0000 0.0119 -0.0199 0.0000 AT. 5 AL X 0.0249 -0.0077 0.0000 0.0000 -0.0208 0.0000 Y 0.0180 -0.0046 0.0000 0.0000 -0.0081 0.0000 Z 0.0000 0.0000 0.0021 -0.0031 0.0000 0.0156 AT. 6 AL X -0.0249 -0.0077 0.0000 0.0000 0.0208 0.0000 Y 0.0180 0.0046 0.0000 0.0000 -0.0081 0.0000 Z 0.0000 0.0000 -0.0021 -0.0031 0.0000 -0.0156 AT. 7 AL X -0.0249 -0.0077 0.0000 0.0000 0.0208 0.0000 Y -0.0180 -0.0046 0.0000 0.0000 0.0081 0.0000 Z 0.0000 0.0000 0.0021 0.0031 0.0000 -0.0156 AT. 8 AL X 0.0249 -0.0077 0.0000 0.0000 -0.0208 0.0000 Y -0.0180 0.0046 0.0000 0.0000 0.0081 0.0000 Z 0.0000 0.0000 -0.0021 0.0031 0.0000 0.0156 AT. 9 AL X 0.0000 0.0060 0.0000 0.0084 0.0000 0.0003 Y 0.0000 0.0202 0.0000 -0.0044 0.0000 0.0196 Z -0.0144 0.0000 -0.0207 0.0000 -0.0165 0.0000 AT. 10 AL X 0.0000 0.0060 0.0000 -0.0084 0.0000 -0.0003 Y 0.0000 0.0202 0.0000 0.0044 0.0000 -0.0196 Z 0.0144 0.0000 -0.0207 0.0000 0.0165 0.0000 AT. 11 AL X 0.0000 0.0060 0.0000 -0.0084 0.0000 0.0003 Y 0.0000 -0.0202 0.0000 -0.0044 0.0000 -0.0196 Z -0.0144 0.0000 0.0207 0.0000 -0.0165 0.0000 AT. 12 AL X 0.0000 0.0060 0.0000 0.0084 0.0000 -0.0003 Y 0.0000 -0.0202 0.0000 0.0044 0.0000 0.0196 Z 0.0144 0.0000 0.0207 0.0000 0.0165 0.0000 AT. 13 SI X 0.0000 -0.0049 0.0000 0.0000 0.0000 0.0000 Y -0.0094 0.0000 0.0000 0.0000 -0.0268 0.0000 Z 0.0000 0.0000 0.0000 0.0118 0.0000 0.0000 AT. 14 SI X 0.0000 -0.0049 0.0000 0.0000 0.0000 0.0000 Y 0.0094 0.0000 0.0000 0.0000 0.0268 0.0000 Z 0.0000 0.0000 0.0000 -0.0118 0.0000 0.0000 AT. 15 SI X 0.0000 -0.0116 0.0000 0.0026 0.0000 0.0110 Y 0.0000 0.0013 0.0000 -0.0011 0.0000 0.0178 Z 0.0099 0.0000 -0.0079 0.0000 0.0005 0.0000 AT. 16 SI X 0.0000 -0.0116 0.0000 -0.0026 0.0000 -0.0110 Y 0.0000 0.0013 0.0000 0.0011 0.0000 -0.0178 Z -0.0099 0.0000 -0.0079 0.0000 -0.0005 0.0000 AT. 17 SI X 0.0000 -0.0116 0.0000 -0.0026 0.0000 0.0110 Y 0.0000 -0.0013 0.0000 -0.0011 0.0000 -0.0178 Z 0.0099 0.0000 0.0079 0.0000 0.0005 0.0000 AT. 18 SI X 0.0000 -0.0116 0.0000 0.0026 0.0000 -0.0110 Y 0.0000 -0.0013 0.0000 0.0011 0.0000 0.0178 Z -0.0099 0.0000 0.0079 0.0000 -0.0005 0.0000 AT. 19 SI X 0.0000 0.0086 0.0000 -0.0113 0.0000 0.0098 Y 0.0000 -0.0065 0.0000 0.0072 0.0000 0.0032 Z -0.0122 0.0000 -0.0112 0.0000 0.0025 0.0000 AT. 20 SI X 0.0000 0.0086 0.0000 0.0113 0.0000 -0.0098 Y 0.0000 -0.0065 0.0000 -0.0072 0.0000 -0.0032 Z 0.0122 0.0000 -0.0112 0.0000 -0.0025 0.0000 AT. 21 SI X 0.0000 0.0086 0.0000 0.0113 0.0000 0.0098 Y 0.0000 0.0065 0.0000 0.0072 0.0000 -0.0032 Z -0.0122 0.0000 0.0112 0.0000 0.0025 0.0000 AT. 22 SI X 0.0000 0.0086 0.0000 -0.0113 0.0000 -0.0098 Y 0.0000 0.0065 0.0000 -0.0072 0.0000 0.0032 Z 0.0122 0.0000 0.0112 0.0000 -0.0025 0.0000 AT. 23 O X 0.0008 -0.0191 0.0107 -0.0210 0.0018 0.0053 Y 0.0054 0.0109 -0.0070 0.0069 -0.0091 -0.0114 Z 0.0099 -0.0092 0.0140 -0.0160 0.0040 -0.0028 AT. 24 O X 0.0008 -0.0191 -0.0107 0.0210 0.0018 -0.0053 Y 0.0054 0.0109 0.0070 -0.0069 -0.0091 0.0114 Z -0.0099 0.0092 0.0140 -0.0160 -0.0040 -0.0028 AT. 25 O X -0.0008 -0.0191 0.0107 0.0210 -0.0018 0.0053 Y 0.0054 -0.0109 0.0070 0.0069 -0.0091 0.0114 Z 0.0099 0.0092 -0.0140 -0.0160 0.0040 0.0028 AT. 26 O X -0.0008 -0.0191 -0.0107 -0.0210 -0.0018 -0.0053 Y 0.0054 -0.0109 -0.0070 -0.0069 -0.0091 -0.0114 Z -0.0099 -0.0092 -0.0140 -0.0160 -0.0040 0.0028 AT. 27 O X -0.0008 -0.0191 0.0107 0.0210 -0.0018 -0.0053 Y -0.0054 0.0109 -0.0070 -0.0069 0.0091 0.0114 Z -0.0099 -0.0092 0.0140 0.0160 -0.0040 0.0028 AT. 28 O X -0.0008 -0.0191 -0.0107 -0.0210 -0.0018 0.0053 Y -0.0054 0.0109 0.0070 0.0069 0.0091 -0.0114 Z 0.0099 0.0092 0.0140 0.0160 0.0040 0.0028 AT. 29 O X 0.0008 -0.0191 0.0107 -0.0210 0.0018 -0.0053 Y -0.0054 -0.0109 0.0070 -0.0069 0.0091 -0.0114 Z -0.0099 0.0092 -0.0140 0.0160 -0.0040 -0.0028 AT. 30 O X 0.0008 -0.0191 -0.0107 0.0210 0.0018 0.0053 Y -0.0054 -0.0109 -0.0070 0.0069 0.0091 0.0114 Z 0.0099 -0.0092 -0.0140 0.0160 0.0040 -0.0028 AT. 31 O X 0.0086 0.0013 0.0002 0.0104 -0.0033 0.0067 Y -0.0003 0.0142 -0.0294 -0.0211 0.0015 -0.0129 Z -0.0126 -0.0194 0.0322 0.0158 -0.0156 0.0023 AT. 32 O X 0.0086 0.0013 -0.0002 -0.0104 -0.0033 -0.0067 Y -0.0003 0.0142 0.0294 0.0211 0.0015 0.0129 Z 0.0126 0.0194 0.0322 0.0158 0.0156 0.0023 AT. 33 O X -0.0086 0.0013 0.0002 -0.0104 0.0033 0.0067 Y -0.0003 -0.0142 0.0294 -0.0211 0.0015 0.0129 Z -0.0126 0.0194 -0.0322 0.0158 -0.0156 -0.0023 AT. 34 O X -0.0086 0.0013 -0.0002 0.0104 0.0033 -0.0067 Y -0.0003 -0.0142 -0.0294 0.0211 0.0015 -0.0129 Z 0.0126 -0.0194 -0.0322 0.0158 0.0156 -0.0023 AT. 35 O X -0.0086 0.0013 0.0002 -0.0104 0.0033 -0.0067 Y 0.0003 0.0142 -0.0294 0.0211 -0.0015 0.0129 Z 0.0126 -0.0194 0.0322 -0.0158 0.0156 -0.0023 AT. 36 O X -0.0086 0.0013 -0.0002 0.0104 0.0033 0.0067 Y 0.0003 0.0142 0.0294 -0.0211 -0.0015 -0.0129 Z -0.0126 0.0194 0.0322 -0.0158 -0.0156 -0.0023 AT. 37 O X 0.0086 0.0013 0.0002 0.0104 -0.0033 -0.0067 Y 0.0003 -0.0142 0.0294 0.0211 -0.0015 -0.0129 Z 0.0126 0.0194 -0.0322 -0.0158 0.0156 0.0023 AT. 38 O X 0.0086 0.0013 -0.0002 -0.0104 -0.0033 0.0067 Y 0.0003 -0.0142 -0.0294 -0.0211 -0.0015 0.0129 Z -0.0126 -0.0194 -0.0322 -0.0158 -0.0156 0.0023 AT. 39 O X 0.0017 0.0128 -0.0076 -0.0074 -0.0127 -0.0025 Y 0.0033 0.0174 -0.0046 -0.0094 -0.0011 -0.0047 Z 0.0106 -0.0118 0.0143 0.0002 0.0039 0.0037 AT. 40 O X 0.0017 0.0128 0.0076 0.0074 -0.0127 0.0025 Y 0.0033 0.0174 0.0046 0.0094 -0.0011 0.0047 Z -0.0106 0.0118 0.0143 0.0002 -0.0039 0.0037 AT. 41 O X -0.0017 0.0128 -0.0076 0.0074 0.0127 -0.0025 Y 0.0033 -0.0174 0.0046 -0.0094 -0.0011 0.0047 Z 0.0106 0.0118 -0.0143 0.0002 0.0039 -0.0037 AT. 42 O X -0.0017 0.0128 0.0076 -0.0074 0.0127 0.0025 Y 0.0033 -0.0174 -0.0046 0.0094 -0.0011 -0.0047 Z -0.0106 -0.0118 -0.0143 0.0002 -0.0039 -0.0037 AT. 43 O X -0.0017 0.0128 -0.0076 0.0074 0.0127 0.0025 Y -0.0033 0.0174 -0.0046 0.0094 0.0011 0.0047 Z -0.0106 -0.0118 0.0143 -0.0002 -0.0039 -0.0037 AT. 44 O X -0.0017 0.0128 0.0076 -0.0074 0.0127 -0.0025 Y -0.0033 0.0174 0.0046 -0.0094 0.0011 -0.0047 Z 0.0106 0.0118 0.0143 -0.0002 0.0039 -0.0037 AT. 45 O X 0.0017 0.0128 -0.0076 -0.0074 -0.0127 0.0025 Y -0.0033 -0.0174 0.0046 0.0094 0.0011 -0.0047 Z -0.0106 0.0118 -0.0143 -0.0002 -0.0039 0.0037 AT. 46 O X 0.0017 0.0128 0.0076 0.0074 -0.0127 -0.0025 Y -0.0033 -0.0174 -0.0046 -0.0094 0.0011 0.0047 Z 0.0106 -0.0118 -0.0143 -0.0002 0.0039 0.0037 AT. 47 O X 0.0000 0.0063 0.0000 -0.0052 0.0000 0.0102 Y 0.0000 0.0192 0.0000 -0.0168 0.0000 -0.0321 Z 0.0158 0.0000 -0.0046 0.0000 -0.0422 0.0000 AT. 48 O X 0.0000 0.0063 0.0000 0.0052 0.0000 -0.0102 Y 0.0000 0.0192 0.0000 0.0168 0.0000 0.0321 Z -0.0158 0.0000 -0.0046 0.0000 0.0422 0.0000 AT. 49 O X 0.0000 0.0063 0.0000 0.0052 0.0000 0.0102 Y 0.0000 -0.0192 0.0000 -0.0168 0.0000 0.0321 Z 0.0158 0.0000 0.0046 0.0000 -0.0422 0.0000 AT. 50 O X 0.0000 0.0063 0.0000 -0.0052 0.0000 -0.0102 Y 0.0000 -0.0192 0.0000 0.0168 0.0000 -0.0321 Z -0.0158 0.0000 0.0046 0.0000 0.0422 0.0000 AT. 51 O X 0.0000 0.0142 0.0000 -0.0174 0.0000 0.0074 Y 0.0000 0.0286 0.0000 -0.0271 0.0000 0.0176 Z 0.0092 0.0000 -0.0065 0.0000 0.0142 0.0000 AT. 52 O X 0.0000 0.0142 0.0000 0.0174 0.0000 -0.0074 Y 0.0000 0.0286 0.0000 0.0271 0.0000 -0.0176 Z -0.0092 0.0000 -0.0065 0.0000 -0.0142 0.0000 AT. 53 O X 0.0000 0.0142 0.0000 0.0174 0.0000 0.0074 Y 0.0000 -0.0286 0.0000 -0.0271 0.0000 -0.0176 Z 0.0092 0.0000 0.0065 0.0000 0.0142 0.0000 AT. 54 O X 0.0000 0.0142 0.0000 -0.0174 0.0000 -0.0074 Y 0.0000 -0.0286 0.0000 0.0271 0.0000 0.0176 Z -0.0092 0.0000 0.0065 0.0000 -0.0142 0.0000 AT. 55 O X 0.0000 0.0011 0.0000 -0.0235 0.0000 0.0387 Y 0.0000 -0.0034 0.0000 0.0088 0.0000 0.0001 Z -0.0178 0.0000 -0.0052 0.0000 0.0208 0.0000 AT. 56 O X 0.0000 0.0011 0.0000 0.0235 0.0000 -0.0387 Y 0.0000 -0.0034 0.0000 -0.0088 0.0000 -0.0001 Z 0.0178 0.0000 -0.0052 0.0000 -0.0208 0.0000 AT. 57 O X 0.0000 0.0011 0.0000 0.0235 0.0000 0.0387 Y 0.0000 0.0034 0.0000 0.0088 0.0000 -0.0001 Z -0.0178 0.0000 0.0052 0.0000 0.0208 0.0000 AT. 58 O X 0.0000 0.0011 0.0000 -0.0235 0.0000 -0.0387 Y 0.0000 0.0034 0.0000 -0.0088 0.0000 0.0001 Z 0.0178 0.0000 0.0052 0.0000 -0.0208 0.0000 FREQ(CM**-1) 322.13 326.98 330.03 330.12 331.55 340.48 AT. 1 MG X 0.0535 0.0033 0.0039 0.0094 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0352 -0.0081 Z 0.0000 0.0000 0.0000 0.0000 0.0119 0.0052 AT. 2 MG X -0.0535 0.0033 -0.0039 0.0094 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0352 -0.0081 Z 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0052 AT. 3 MG X 0.0535 0.0033 -0.0039 -0.0094 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0352 -0.0081 Z 0.0000 0.0000 0.0000 0.0000 0.0119 0.0052 AT. 4 MG X -0.0535 0.0033 0.0039 -0.0094 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0352 -0.0081 Z 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0052 AT. 5 AL X 0.0000 -0.0112 0.0000 0.0155 0.0033 -0.0015 Y 0.0000 0.0256 0.0000 -0.0217 0.0042 -0.0052 Z 0.0042 0.0000 0.0274 0.0000 0.0000 0.0000 AT. 6 AL X 0.0000 -0.0112 0.0000 0.0155 -0.0033 0.0015 Y 0.0000 -0.0256 0.0000 0.0217 0.0042 -0.0052 Z -0.0042 0.0000 -0.0274 0.0000 0.0000 0.0000 AT. 7 AL X 0.0000 -0.0112 0.0000 -0.0155 0.0033 -0.0015 Y 0.0000 0.0256 0.0000 0.0217 0.0042 -0.0052 Z 0.0042 0.0000 -0.0274 0.0000 0.0000 0.0000 AT. 8 AL X 0.0000 -0.0112 0.0000 -0.0155 -0.0033 0.0015 Y 0.0000 -0.0256 0.0000 -0.0217 0.0042 -0.0052 Z -0.0042 0.0000 0.0274 0.0000 0.0000 0.0000 AT. 9 AL X 0.0000 -0.0066 0.0058 0.0000 -0.0042 -0.0014 Y 0.0000 -0.0028 -0.0073 0.0000 0.0106 0.0037 Z -0.0114 0.0000 0.0000 0.0092 0.0000 0.0000 AT. 10 AL X 0.0000 -0.0066 -0.0058 0.0000 -0.0042 -0.0014 Y 0.0000 -0.0028 0.0073 0.0000 0.0106 0.0037 Z -0.0114 0.0000 0.0000 -0.0092 0.0000 0.0000 AT. 11 AL X 0.0000 -0.0066 0.0058 0.0000 0.0042 0.0014 Y 0.0000 0.0028 0.0073 0.0000 0.0106 0.0037 Z 0.0114 0.0000 0.0000 -0.0092 0.0000 0.0000 AT. 12 AL X 0.0000 -0.0066 -0.0058 0.0000 0.0042 0.0014 Y 0.0000 0.0028 -0.0073 0.0000 0.0106 0.0037 Z 0.0114 0.0000 0.0000 0.0092 0.0000 0.0000 AT. 13 SI X 0.0000 0.0248 0.0000 -0.0233 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.0062 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0248 0.0000 0.0233 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.0062 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X 0.0000 -0.0013 0.0071 0.0000 -0.0066 -0.0036 Y 0.0000 0.0040 0.0082 0.0000 0.0184 0.0065 Z 0.0088 0.0000 0.0000 -0.0001 0.0000 0.0000 AT. 16 SI X 0.0000 -0.0013 -0.0071 0.0000 -0.0066 -0.0036 Y 0.0000 0.0040 -0.0082 0.0000 0.0184 0.0065 Z 0.0088 0.0000 0.0000 0.0001 0.0000 0.0000 AT. 17 SI X 0.0000 -0.0013 0.0071 0.0000 0.0066 0.0036 Y 0.0000 -0.0040 -0.0082 0.0000 0.0184 0.0065 Z -0.0088 0.0000 0.0000 0.0001 0.0000 0.0000 AT. 18 SI X 0.0000 -0.0013 -0.0071 0.0000 0.0066 0.0036 Y 0.0000 -0.0040 0.0082 0.0000 0.0184 0.0065 Z -0.0088 0.0000 0.0000 -0.0001 0.0000 0.0000 AT. 19 SI X 0.0000 -0.0065 -0.0060 0.0000 0.0113 0.0018 Y 0.0000 -0.0110 0.0042 0.0000 0.0072 0.0024 Z 0.0001 0.0000 0.0000 0.0027 0.0000 0.0000 AT. 20 SI X 0.0000 -0.0065 0.0060 0.0000 0.0113 0.0018 Y 0.0000 -0.0110 -0.0042 0.0000 0.0072 0.0024 Z 0.0001 0.0000 0.0000 -0.0027 0.0000 0.0000 AT. 21 SI X 0.0000 -0.0065 -0.0060 0.0000 -0.0113 -0.0018 Y 0.0000 0.0110 -0.0042 0.0000 0.0072 0.0024 Z -0.0001 0.0000 0.0000 -0.0027 0.0000 0.0000 AT. 22 SI X 0.0000 -0.0065 0.0060 0.0000 -0.0113 -0.0018 Y 0.0000 0.0110 0.0042 0.0000 0.0072 0.0024 Z -0.0001 0.0000 0.0000 0.0027 0.0000 0.0000 AT. 23 O X 0.0075 -0.0004 -0.0002 -0.0006 0.0150 -0.0184 Y 0.0009 -0.0198 -0.0105 0.0182 0.0065 0.0115 Z -0.0019 0.0007 -0.0056 -0.0032 0.0066 -0.0184 AT. 24 O X -0.0075 -0.0004 0.0002 -0.0006 0.0150 -0.0184 Y -0.0009 -0.0198 0.0105 0.0182 0.0065 0.0115 Z -0.0019 -0.0007 -0.0056 0.0032 -0.0066 0.0184 AT. 25 O X 0.0075 -0.0004 -0.0002 -0.0006 -0.0150 0.0184 Y -0.0009 0.0198 0.0105 -0.0182 0.0065 0.0115 Z 0.0019 -0.0007 0.0056 0.0032 0.0066 -0.0184 AT. 26 O X -0.0075 -0.0004 0.0002 -0.0006 -0.0150 0.0184 Y 0.0009 0.0198 -0.0105 -0.0182 0.0065 0.0115 Z 0.0019 0.0007 0.0056 -0.0032 -0.0066 0.0184 AT. 27 O X 0.0075 -0.0004 0.0002 0.0006 0.0150 -0.0184 Y 0.0009 -0.0198 0.0105 -0.0182 0.0065 0.0115 Z -0.0019 0.0007 0.0056 0.0032 0.0066 -0.0184 AT. 28 O X -0.0075 -0.0004 -0.0002 0.0006 0.0150 -0.0184 Y -0.0009 -0.0198 -0.0105 -0.0182 0.0065 0.0115 Z -0.0019 -0.0007 0.0056 -0.0032 -0.0066 0.0184 AT. 29 O X 0.0075 -0.0004 0.0002 0.0006 -0.0150 0.0184 Y -0.0009 0.0198 -0.0105 0.0182 0.0065 0.0115 Z 0.0019 -0.0007 -0.0056 -0.0032 0.0066 -0.0184 AT. 30 O X -0.0075 -0.0004 -0.0002 0.0006 -0.0150 0.0184 Y 0.0009 0.0198 0.0105 0.0182 0.0065 0.0115 Z 0.0019 0.0007 -0.0056 0.0032 -0.0066 0.0184 AT. 31 O X -0.0082 0.0185 -0.0033 -0.0166 -0.0012 -0.0045 Y 0.0111 -0.0013 0.0223 -0.0083 -0.0147 -0.0031 Z -0.0035 0.0058 -0.0147 -0.0001 0.0111 0.0015 AT. 32 O X 0.0082 0.0185 0.0033 -0.0166 -0.0012 -0.0045 Y -0.0111 -0.0013 -0.0223 -0.0083 -0.0147 -0.0031 Z -0.0035 -0.0058 -0.0147 0.0001 -0.0111 -0.0015 AT. 33 O X -0.0082 0.0185 -0.0033 -0.0166 0.0012 0.0045 Y -0.0111 0.0013 -0.0223 0.0083 -0.0147 -0.0031 Z 0.0035 -0.0058 0.0147 0.0001 0.0111 0.0015 AT. 34 O X 0.0082 0.0185 0.0033 -0.0166 0.0012 0.0045 Y 0.0111 0.0013 0.0223 0.0083 -0.0147 -0.0031 Z 0.0035 0.0058 0.0147 -0.0001 -0.0111 -0.0015 AT. 35 O X -0.0082 0.0185 0.0033 0.0166 -0.0012 -0.0045 Y 0.0111 -0.0013 -0.0223 0.0083 -0.0147 -0.0031 Z -0.0035 0.0058 0.0147 0.0001 0.0111 0.0015 AT. 36 O X 0.0082 0.0185 -0.0033 0.0166 -0.0012 -0.0045 Y -0.0111 -0.0013 0.0223 0.0083 -0.0147 -0.0031 Z -0.0035 -0.0058 0.0147 -0.0001 -0.0111 -0.0015 AT. 37 O X -0.0082 0.0185 0.0033 0.0166 0.0012 0.0045 Y -0.0111 0.0013 0.0223 -0.0083 -0.0147 -0.0031 Z 0.0035 -0.0058 -0.0147 -0.0001 0.0111 0.0015 AT. 38 O X 0.0082 0.0185 -0.0033 0.0166 0.0012 0.0045 Y 0.0111 0.0013 -0.0223 -0.0083 -0.0147 -0.0031 Z 0.0035 0.0058 -0.0147 0.0001 -0.0111 -0.0015 AT. 39 O X 0.0033 -0.0082 -0.0087 0.0173 -0.0062 -0.0212 Y 0.0004 0.0206 -0.0177 -0.0058 -0.0017 -0.0129 Z -0.0006 -0.0043 0.0201 -0.0021 0.0020 0.0180 AT. 40 O X -0.0033 -0.0082 0.0087 0.0173 -0.0062 -0.0212 Y -0.0004 0.0206 0.0177 -0.0058 -0.0017 -0.0129 Z -0.0006 0.0043 0.0201 0.0021 -0.0020 -0.0180 AT. 41 O X 0.0033 -0.0082 -0.0087 0.0173 0.0062 0.0212 Y -0.0004 -0.0206 0.0177 0.0058 -0.0017 -0.0129 Z 0.0006 0.0043 -0.0201 0.0021 0.0020 0.0180 AT. 42 O X -0.0033 -0.0082 0.0087 0.0173 0.0062 0.0212 Y 0.0004 -0.0206 -0.0177 0.0058 -0.0017 -0.0129 Z 0.0006 -0.0043 -0.0201 -0.0021 -0.0020 -0.0180 AT. 43 O X 0.0033 -0.0082 0.0087 -0.0173 -0.0062 -0.0212 Y 0.0004 0.0206 0.0177 0.0058 -0.0017 -0.0129 Z -0.0006 -0.0043 -0.0201 0.0021 0.0020 0.0180 AT. 44 O X -0.0033 -0.0082 -0.0087 -0.0173 -0.0062 -0.0212 Y -0.0004 0.0206 -0.0177 0.0058 -0.0017 -0.0129 Z -0.0006 0.0043 -0.0201 -0.0021 -0.0020 -0.0180 AT. 45 O X 0.0033 -0.0082 0.0087 -0.0173 0.0062 0.0212 Y -0.0004 -0.0206 -0.0177 -0.0058 -0.0017 -0.0129 Z 0.0006 0.0043 0.0201 -0.0021 0.0020 0.0180 AT. 46 O X -0.0033 -0.0082 -0.0087 -0.0173 0.0062 0.0212 Y 0.0004 -0.0206 0.0177 -0.0058 -0.0017 -0.0129 Z 0.0006 -0.0043 0.0201 0.0021 -0.0020 -0.0180 AT. 47 O X 0.0000 -0.0030 -0.0022 0.0000 0.0098 -0.0012 Y 0.0000 -0.0181 -0.0084 0.0000 -0.0129 0.0143 Z 0.0202 0.0000 0.0000 -0.0278 0.0000 0.0000 AT. 48 O X 0.0000 -0.0030 0.0022 0.0000 0.0098 -0.0012 Y 0.0000 -0.0181 0.0084 0.0000 -0.0129 0.0143 Z 0.0202 0.0000 0.0000 0.0278 0.0000 0.0000 AT. 49 O X 0.0000 -0.0030 -0.0022 0.0000 -0.0098 0.0012 Y 0.0000 0.0181 0.0084 0.0000 -0.0129 0.0143 Z -0.0202 0.0000 0.0000 0.0278 0.0000 0.0000 AT. 50 O X 0.0000 -0.0030 0.0022 0.0000 -0.0098 0.0012 Y 0.0000 0.0181 -0.0084 0.0000 -0.0129 0.0143 Z -0.0202 0.0000 0.0000 -0.0278 0.0000 0.0000 AT. 51 O X 0.0000 0.0113 -0.0036 0.0000 -0.0059 -0.0195 Y 0.0000 0.0180 -0.0076 0.0000 0.0143 -0.0131 Z -0.0122 0.0000 0.0000 -0.0187 0.0000 0.0000 AT. 52 O X 0.0000 0.0113 0.0036 0.0000 -0.0059 -0.0195 Y 0.0000 0.0180 0.0076 0.0000 0.0143 -0.0131 Z -0.0122 0.0000 0.0000 0.0187 0.0000 0.0000 AT. 53 O X 0.0000 0.0113 -0.0036 0.0000 0.0059 0.0195 Y 0.0000 -0.0180 0.0076 0.0000 0.0143 -0.0131 Z 0.0122 0.0000 0.0000 0.0187 0.0000 0.0000 AT. 54 O X 0.0000 0.0113 0.0036 0.0000 0.0059 0.0195 Y 0.0000 -0.0180 -0.0076 0.0000 0.0143 -0.0131 Z 0.0122 0.0000 0.0000 -0.0187 0.0000 0.0000 AT. 55 O X 0.0000 -0.0110 -0.0198 0.0000 0.0206 -0.0263 Y 0.0000 -0.0008 0.0104 0.0000 0.0049 0.0123 Z -0.0077 0.0000 0.0000 0.0239 0.0000 0.0000 AT. 56 O X 0.0000 -0.0110 0.0198 0.0000 0.0206 -0.0263 Y 0.0000 -0.0008 -0.0104 0.0000 0.0049 0.0123 Z -0.0077 0.0000 0.0000 -0.0239 0.0000 0.0000 AT. 57 O X 0.0000 -0.0110 -0.0198 0.0000 -0.0206 0.0263 Y 0.0000 0.0008 -0.0104 0.0000 0.0049 0.0123 Z 0.0077 0.0000 0.0000 -0.0239 0.0000 0.0000 AT. 58 O X 0.0000 -0.0110 0.0198 0.0000 -0.0206 0.0263 Y 0.0000 0.0008 0.0104 0.0000 0.0049 0.0123 Z 0.0077 0.0000 0.0000 0.0239 0.0000 0.0000 FREQ(CM**-1) 342.18 342.38 358.61 358.86 359.68 363.03 AT. 1 MG X 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0451 Y 0.0358 0.0426 0.0199 -0.0235 0.0000 0.0000 Z -0.0029 0.0115 0.0047 0.0149 0.0000 0.0000 AT. 2 MG X 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0451 Y -0.0358 -0.0426 0.0199 0.0235 0.0000 0.0000 Z -0.0029 0.0115 -0.0047 0.0149 0.0000 0.0000 AT. 3 MG X 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0451 Y 0.0358 -0.0426 0.0199 0.0235 0.0000 0.0000 Z -0.0029 -0.0115 0.0047 -0.0149 0.0000 0.0000 AT. 4 MG X 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0451 Y -0.0358 0.0426 0.0199 -0.0235 0.0000 0.0000 Z -0.0029 -0.0115 -0.0047 -0.0149 0.0000 0.0000 AT. 5 AL X 0.0000 0.0000 -0.0044 0.0000 0.0091 0.0000 Y 0.0000 0.0000 0.0008 0.0000 0.0093 0.0000 Z 0.0007 -0.0038 0.0000 -0.0140 0.0000 0.0086 AT. 6 AL X 0.0000 0.0000 0.0044 0.0000 0.0091 0.0000 Y 0.0000 0.0000 0.0008 0.0000 -0.0093 0.0000 Z 0.0007 -0.0038 0.0000 -0.0140 0.0000 -0.0086 AT. 7 AL X 0.0000 0.0000 -0.0044 0.0000 0.0091 0.0000 Y 0.0000 0.0000 0.0008 0.0000 0.0093 0.0000 Z 0.0007 0.0038 0.0000 0.0140 0.0000 -0.0086 AT. 8 AL X 0.0000 0.0000 0.0044 0.0000 0.0091 0.0000 Y 0.0000 0.0000 0.0008 0.0000 -0.0093 0.0000 Z 0.0007 0.0038 0.0000 0.0140 0.0000 0.0086 AT. 9 AL X 0.0000 -0.0032 -0.0199 -0.0098 0.0154 -0.0049 Y 0.0000 0.0079 0.0036 0.0068 -0.0125 -0.0032 Z 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 10 AL X 0.0000 0.0032 -0.0199 0.0098 0.0154 0.0049 Y 0.0000 -0.0079 0.0036 -0.0068 -0.0125 0.0032 Z 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 11 AL X 0.0000 0.0032 0.0199 0.0098 0.0154 -0.0049 Y 0.0000 0.0079 0.0036 0.0068 0.0125 0.0032 Z 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 12 AL X 0.0000 -0.0032 0.0199 -0.0098 0.0154 0.0049 Y 0.0000 -0.0079 0.0036 -0.0068 0.0125 -0.0032 Z 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0000 Z 0.0157 -0.0048 0.0000 0.0028 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0000 Z 0.0157 0.0048 0.0000 -0.0028 0.0000 0.0000 AT. 15 SI X 0.0000 -0.0011 -0.0128 0.0011 0.0055 0.0001 Y 0.0000 0.0076 0.0014 0.0079 -0.0142 0.0019 Z -0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 16 SI X 0.0000 0.0011 -0.0128 -0.0011 0.0055 -0.0001 Y 0.0000 -0.0076 0.0014 -0.0079 -0.0142 -0.0019 Z -0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 17 SI X 0.0000 0.0011 0.0128 -0.0011 0.0055 0.0001 Y 0.0000 0.0076 0.0014 0.0079 0.0142 -0.0019 Z -0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 18 SI X 0.0000 -0.0011 0.0128 0.0011 0.0055 -0.0001 Y 0.0000 -0.0076 0.0014 -0.0079 0.0142 0.0019 Z -0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 19 SI X 0.0000 0.0008 -0.0102 0.0070 -0.0007 0.0021 Y 0.0000 0.0002 -0.0128 0.0034 -0.0071 -0.0031 Z 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X 0.0000 -0.0008 -0.0102 -0.0070 -0.0007 -0.0021 Y 0.0000 -0.0002 -0.0128 -0.0034 -0.0071 0.0031 Z 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 21 SI X 0.0000 -0.0008 0.0102 -0.0070 -0.0007 0.0021 Y 0.0000 0.0002 -0.0128 0.0034 0.0071 0.0031 Z 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 22 SI X 0.0000 0.0008 0.0102 0.0070 -0.0007 -0.0021 Y 0.0000 -0.0002 -0.0128 -0.0034 0.0071 -0.0031 Z 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 23 O X 0.0091 -0.0156 0.0026 -0.0162 0.0023 -0.0114 Y 0.0046 0.0161 0.0065 0.0002 0.0031 0.0014 Z -0.0006 -0.0136 -0.0057 -0.0099 -0.0019 -0.0091 AT. 24 O X -0.0091 0.0156 0.0026 0.0162 0.0023 0.0114 Y -0.0046 -0.0161 0.0065 -0.0002 0.0031 -0.0014 Z -0.0006 -0.0136 0.0057 -0.0099 0.0019 -0.0091 AT. 25 O X -0.0091 0.0156 -0.0026 0.0162 0.0023 -0.0114 Y 0.0046 0.0161 0.0065 0.0002 -0.0031 -0.0014 Z -0.0006 -0.0136 -0.0057 -0.0099 0.0019 0.0091 AT. 26 O X 0.0091 -0.0156 -0.0026 -0.0162 0.0023 0.0114 Y -0.0046 -0.0161 0.0065 -0.0002 -0.0031 0.0014 Z -0.0006 -0.0136 0.0057 -0.0099 -0.0019 0.0091 AT. 27 O X 0.0091 0.0156 0.0026 0.0162 0.0023 0.0114 Y 0.0046 -0.0161 0.0065 -0.0002 0.0031 -0.0014 Z -0.0006 0.0136 -0.0057 0.0099 -0.0019 0.0091 AT. 28 O X -0.0091 -0.0156 0.0026 -0.0162 0.0023 -0.0114 Y -0.0046 0.0161 0.0065 0.0002 0.0031 0.0014 Z -0.0006 0.0136 0.0057 0.0099 0.0019 0.0091 AT. 29 O X -0.0091 -0.0156 -0.0026 -0.0162 0.0023 0.0114 Y 0.0046 -0.0161 0.0065 -0.0002 -0.0031 0.0014 Z -0.0006 0.0136 -0.0057 0.0099 0.0019 -0.0091 AT. 30 O X 0.0091 0.0156 -0.0026 0.0162 0.0023 -0.0114 Y -0.0046 0.0161 0.0065 0.0002 -0.0031 -0.0014 Z -0.0006 0.0136 0.0057 0.0099 -0.0019 -0.0091 AT. 31 O X -0.0116 -0.0096 0.0013 0.0015 0.0043 -0.0045 Y 0.0278 0.0141 -0.0075 0.0088 -0.0003 -0.0173 Z -0.0043 -0.0071 0.0020 -0.0017 0.0016 0.0157 AT. 32 O X 0.0116 0.0096 0.0013 -0.0015 0.0043 0.0045 Y -0.0278 -0.0141 -0.0075 -0.0088 -0.0003 0.0173 Z -0.0043 -0.0071 -0.0020 -0.0017 -0.0016 0.0157 AT. 33 O X 0.0116 0.0096 -0.0013 -0.0015 0.0043 -0.0045 Y 0.0278 0.0141 -0.0075 0.0088 0.0003 0.0173 Z -0.0043 -0.0071 0.0020 -0.0017 -0.0016 -0.0157 AT. 34 O X -0.0116 -0.0096 -0.0013 0.0015 0.0043 0.0045 Y -0.0278 -0.0141 -0.0075 -0.0088 0.0003 -0.0173 Z -0.0043 -0.0071 -0.0020 -0.0017 0.0016 -0.0157 AT. 35 O X -0.0116 0.0096 0.0013 -0.0015 0.0043 0.0045 Y 0.0278 -0.0141 -0.0075 -0.0088 -0.0003 0.0173 Z -0.0043 0.0071 0.0020 0.0017 0.0016 -0.0157 AT. 36 O X 0.0116 -0.0096 0.0013 0.0015 0.0043 -0.0045 Y -0.0278 0.0141 -0.0075 0.0088 -0.0003 -0.0173 Z -0.0043 0.0071 -0.0020 0.0017 -0.0016 -0.0157 AT. 37 O X 0.0116 -0.0096 -0.0013 0.0015 0.0043 0.0045 Y 0.0278 -0.0141 -0.0075 -0.0088 0.0003 -0.0173 Z -0.0043 0.0071 0.0020 0.0017 -0.0016 0.0157 AT. 38 O X -0.0116 0.0096 -0.0013 -0.0015 0.0043 -0.0045 Y -0.0278 0.0141 -0.0075 0.0088 0.0003 0.0173 Z -0.0043 0.0071 -0.0020 0.0017 0.0016 0.0157 AT. 39 O X -0.0014 -0.0058 -0.0056 0.0179 0.0063 0.0035 Y 0.0029 -0.0001 -0.0171 0.0177 0.0061 -0.0116 Z 0.0010 0.0040 0.0065 -0.0169 -0.0039 0.0023 AT. 40 O X 0.0014 0.0058 -0.0056 -0.0179 0.0063 -0.0035 Y -0.0029 0.0001 -0.0171 -0.0177 0.0061 0.0116 Z 0.0010 0.0040 -0.0065 -0.0169 0.0039 0.0023 AT. 41 O X 0.0014 0.0058 0.0056 -0.0179 0.0063 0.0035 Y 0.0029 -0.0001 -0.0171 0.0177 -0.0061 0.0116 Z 0.0010 0.0040 0.0065 -0.0169 0.0039 -0.0023 AT. 42 O X -0.0014 -0.0058 0.0056 0.0179 0.0063 -0.0035 Y -0.0029 0.0001 -0.0171 -0.0177 -0.0061 -0.0116 Z 0.0010 0.0040 -0.0065 -0.0169 -0.0039 -0.0023 AT. 43 O X -0.0014 0.0058 -0.0056 -0.0179 0.0063 -0.0035 Y 0.0029 0.0001 -0.0171 -0.0177 0.0061 0.0116 Z 0.0010 -0.0040 0.0065 0.0169 -0.0039 -0.0023 AT. 44 O X 0.0014 -0.0058 -0.0056 0.0179 0.0063 0.0035 Y -0.0029 -0.0001 -0.0171 0.0177 0.0061 -0.0116 Z 0.0010 -0.0040 -0.0065 0.0169 0.0039 -0.0023 AT. 45 O X 0.0014 -0.0058 0.0056 0.0179 0.0063 -0.0035 Y 0.0029 0.0001 -0.0171 -0.0177 -0.0061 -0.0116 Z 0.0010 -0.0040 0.0065 0.0169 0.0039 0.0023 AT. 46 O X -0.0014 0.0058 0.0056 -0.0179 0.0063 0.0035 Y -0.0029 -0.0001 -0.0171 0.0177 -0.0061 0.0116 Z 0.0010 -0.0040 -0.0065 0.0169 -0.0039 0.0023 AT. 47 O X 0.0000 -0.0021 -0.0130 0.0055 -0.0028 0.0020 Y 0.0000 0.0036 0.0103 0.0155 0.0274 -0.0013 Z -0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 48 O X 0.0000 0.0021 -0.0130 -0.0055 -0.0028 -0.0020 Y 0.0000 -0.0036 0.0103 -0.0155 0.0274 0.0013 Z -0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 49 O X 0.0000 0.0021 0.0130 -0.0055 -0.0028 0.0020 Y 0.0000 0.0036 0.0103 0.0155 -0.0274 0.0013 Z -0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 50 O X 0.0000 -0.0021 0.0130 0.0055 -0.0028 -0.0020 Y 0.0000 -0.0036 0.0103 -0.0155 -0.0274 -0.0013 Z -0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 51 O X 0.0000 -0.0092 0.0139 -0.0114 0.0054 -0.0010 Y 0.0000 -0.0011 0.0323 -0.0039 -0.0142 0.0050 Z -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 52 O X 0.0000 0.0092 0.0139 0.0114 0.0054 0.0010 Y 0.0000 0.0011 0.0323 0.0039 -0.0142 -0.0050 Z -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 53 O X 0.0000 0.0092 -0.0139 0.0114 0.0054 -0.0010 Y 0.0000 -0.0011 0.0323 -0.0039 0.0142 -0.0050 Z -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 54 O X 0.0000 -0.0092 -0.0139 -0.0114 0.0054 0.0010 Y 0.0000 0.0011 0.0323 0.0039 0.0142 0.0050 Z -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 55 O X 0.0000 -0.0021 0.0175 -0.0100 -0.0390 -0.0047 Y 0.0000 0.0068 -0.0137 0.0075 0.0042 -0.0012 Z -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 56 O X 0.0000 0.0021 0.0175 0.0100 -0.0390 0.0047 Y 0.0000 -0.0068 -0.0137 -0.0075 0.0042 0.0012 Z -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 57 O X 0.0000 0.0021 -0.0175 0.0100 -0.0390 -0.0047 Y 0.0000 0.0068 -0.0137 0.0075 -0.0042 0.0012 Z -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 58 O X 0.0000 -0.0021 -0.0175 -0.0100 -0.0390 0.0047 Y 0.0000 -0.0068 -0.0137 -0.0075 -0.0042 -0.0012 Z -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 FREQ(CM**-1) 363.77 370.33 370.42 371.56 378.32 379.78 AT. 1 MG X 0.0249 0.0000 -0.0112 -0.0073 0.0000 0.0000 Y 0.0000 -0.0049 0.0000 0.0000 0.0405 -0.0147 Z 0.0000 0.0077 0.0000 0.0000 -0.0025 -0.0203 AT. 2 MG X 0.0249 0.0000 0.0112 0.0073 0.0000 0.0000 Y 0.0000 0.0049 0.0000 0.0000 0.0405 -0.0147 Z 0.0000 0.0077 0.0000 0.0000 0.0025 0.0203 AT. 3 MG X 0.0249 0.0000 0.0112 -0.0073 0.0000 0.0000 Y 0.0000 -0.0049 0.0000 0.0000 -0.0405 -0.0147 Z 0.0000 0.0077 0.0000 0.0000 0.0025 -0.0203 AT. 4 MG X 0.0249 0.0000 -0.0112 0.0073 0.0000 0.0000 Y 0.0000 0.0049 0.0000 0.0000 -0.0405 -0.0147 Z 0.0000 0.0077 0.0000 0.0000 -0.0025 0.0203 AT. 5 AL X 0.0097 0.0000 0.0000 0.0000 0.0120 -0.0108 Y 0.0003 0.0000 0.0000 0.0000 -0.0165 -0.0008 Z 0.0000 0.0275 -0.0016 0.0250 0.0000 0.0000 AT. 6 AL X 0.0097 0.0000 0.0000 0.0000 -0.0120 0.0108 Y -0.0003 0.0000 0.0000 0.0000 -0.0165 -0.0008 Z 0.0000 0.0275 0.0016 -0.0250 0.0000 0.0000 AT. 7 AL X 0.0097 0.0000 0.0000 0.0000 -0.0120 -0.0108 Y 0.0003 0.0000 0.0000 0.0000 0.0165 -0.0008 Z 0.0000 0.0275 0.0016 0.0250 0.0000 0.0000 AT. 8 AL X 0.0097 0.0000 0.0000 0.0000 0.0120 0.0108 Y -0.0003 0.0000 0.0000 0.0000 0.0165 -0.0008 Z 0.0000 0.0275 -0.0016 -0.0250 0.0000 0.0000 AT. 9 AL X -0.0171 0.0000 0.0004 0.0000 0.0000 -0.0106 Y -0.0003 0.0000 0.0013 0.0000 0.0000 -0.0175 Z 0.0000 0.0018 0.0000 0.0170 -0.0018 0.0000 AT. 10 AL X -0.0171 0.0000 -0.0004 0.0000 0.0000 -0.0106 Y -0.0003 0.0000 -0.0013 0.0000 0.0000 -0.0175 Z 0.0000 0.0018 0.0000 0.0170 0.0018 0.0000 AT. 11 AL X -0.0171 0.0000 0.0004 0.0000 0.0000 0.0106 Y 0.0003 0.0000 -0.0013 0.0000 0.0000 -0.0175 Z 0.0000 0.0018 0.0000 -0.0170 -0.0018 0.0000 AT. 12 AL X -0.0171 0.0000 -0.0004 0.0000 0.0000 0.0106 Y 0.0003 0.0000 0.0013 0.0000 0.0000 -0.0175 Z 0.0000 0.0018 0.0000 -0.0170 0.0018 0.0000 AT. 13 SI X -0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.0026 Z 0.0000 0.0023 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X -0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0038 -0.0026 Z 0.0000 0.0023 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X -0.0008 0.0000 0.0044 0.0000 0.0000 0.0051 Y -0.0008 0.0000 -0.0010 0.0000 0.0000 0.0019 Z 0.0000 0.0120 0.0000 0.0042 -0.0062 0.0000 AT. 16 SI X -0.0008 0.0000 -0.0044 0.0000 0.0000 0.0051 Y -0.0008 0.0000 0.0010 0.0000 0.0000 0.0019 Z 0.0000 0.0120 0.0000 0.0042 0.0062 0.0000 AT. 17 SI X -0.0008 0.0000 0.0044 0.0000 0.0000 -0.0051 Y 0.0008 0.0000 0.0010 0.0000 0.0000 0.0019 Z 0.0000 0.0120 0.0000 -0.0042 -0.0062 0.0000 AT. 18 SI X -0.0008 0.0000 -0.0044 0.0000 0.0000 -0.0051 Y 0.0008 0.0000 -0.0010 0.0000 0.0000 0.0019 Z 0.0000 0.0120 0.0000 -0.0042 0.0062 0.0000 AT. 19 SI X -0.0108 0.0000 0.0019 0.0000 0.0000 -0.0057 Y -0.0084 0.0000 -0.0035 0.0000 0.0000 0.0097 Z 0.0000 0.0010 0.0000 -0.0144 -0.0065 0.0000 AT. 20 SI X -0.0108 0.0000 -0.0019 0.0000 0.0000 -0.0057 Y -0.0084 0.0000 0.0035 0.0000 0.0000 0.0097 Z 0.0000 0.0010 0.0000 -0.0144 0.0065 0.0000 AT. 21 SI X -0.0108 0.0000 0.0019 0.0000 0.0000 0.0057 Y 0.0084 0.0000 0.0035 0.0000 0.0000 0.0097 Z 0.0000 0.0010 0.0000 0.0144 -0.0065 0.0000 AT. 22 SI X -0.0108 0.0000 -0.0019 0.0000 0.0000 0.0057 Y 0.0084 0.0000 -0.0035 0.0000 0.0000 0.0097 Z 0.0000 0.0010 0.0000 0.0144 0.0065 0.0000 AT. 23 O X 0.0156 -0.0169 0.0198 0.0170 -0.0020 0.0027 Y -0.0054 0.0172 -0.0066 -0.0142 -0.0171 -0.0042 Z 0.0093 -0.0059 0.0120 0.0078 -0.0005 0.0049 AT. 24 O X 0.0156 0.0169 -0.0198 -0.0170 -0.0020 0.0027 Y -0.0054 -0.0172 0.0066 0.0142 -0.0171 -0.0042 Z -0.0093 -0.0059 0.0120 0.0078 0.0005 -0.0049 AT. 25 O X 0.0156 0.0169 0.0198 0.0170 0.0020 -0.0027 Y 0.0054 0.0172 0.0066 0.0142 -0.0171 -0.0042 Z -0.0093 -0.0059 -0.0120 -0.0078 -0.0005 0.0049 AT. 26 O X 0.0156 -0.0169 -0.0198 -0.0170 0.0020 -0.0027 Y 0.0054 -0.0172 -0.0066 -0.0142 -0.0171 -0.0042 Z 0.0093 -0.0059 -0.0120 -0.0078 0.0005 -0.0049 AT. 27 O X 0.0156 -0.0169 -0.0198 0.0170 0.0020 0.0027 Y -0.0054 0.0172 0.0066 -0.0142 0.0171 -0.0042 Z 0.0093 -0.0059 -0.0120 0.0078 0.0005 0.0049 AT. 28 O X 0.0156 0.0169 0.0198 -0.0170 0.0020 0.0027 Y -0.0054 -0.0172 -0.0066 0.0142 0.0171 -0.0042 Z -0.0093 -0.0059 -0.0120 0.0078 -0.0005 -0.0049 AT. 29 O X 0.0156 0.0169 -0.0198 0.0170 -0.0020 -0.0027 Y 0.0054 0.0172 -0.0066 0.0142 0.0171 -0.0042 Z -0.0093 -0.0059 0.0120 -0.0078 0.0005 0.0049 AT. 30 O X 0.0156 -0.0169 0.0198 -0.0170 -0.0020 -0.0027 Y 0.0054 -0.0172 0.0066 -0.0142 0.0171 -0.0042 Z 0.0093 -0.0059 0.0120 -0.0078 -0.0005 -0.0049 AT. 31 O X -0.0151 0.0040 0.0053 0.0064 -0.0001 0.0181 Y -0.0037 0.0019 -0.0222 -0.0060 0.0023 0.0009 Z 0.0030 -0.0019 0.0155 -0.0038 -0.0033 -0.0153 AT. 32 O X -0.0151 -0.0040 -0.0053 -0.0064 -0.0001 0.0181 Y -0.0037 -0.0019 0.0222 0.0060 0.0023 0.0009 Z -0.0030 -0.0019 0.0155 -0.0038 0.0033 0.0153 AT. 33 O X -0.0151 -0.0040 0.0053 0.0064 0.0001 -0.0181 Y 0.0037 0.0019 0.0222 0.0060 0.0023 0.0009 Z -0.0030 -0.0019 -0.0155 0.0038 -0.0033 -0.0153 AT. 34 O X -0.0151 0.0040 -0.0053 -0.0064 0.0001 -0.0181 Y 0.0037 -0.0019 -0.0222 -0.0060 0.0023 0.0009 Z 0.0030 -0.0019 -0.0155 0.0038 0.0033 0.0153 AT. 35 O X -0.0151 0.0040 -0.0053 0.0064 0.0001 0.0181 Y -0.0037 0.0019 0.0222 -0.0060 -0.0023 0.0009 Z 0.0030 -0.0019 -0.0155 -0.0038 0.0033 -0.0153 AT. 36 O X -0.0151 -0.0040 0.0053 -0.0064 0.0001 0.0181 Y -0.0037 -0.0019 -0.0222 0.0060 -0.0023 0.0009 Z -0.0030 -0.0019 -0.0155 -0.0038 -0.0033 0.0153 AT. 37 O X -0.0151 -0.0040 -0.0053 0.0064 -0.0001 -0.0181 Y 0.0037 0.0019 -0.0222 0.0060 -0.0023 0.0009 Z -0.0030 -0.0019 0.0155 0.0038 0.0033 -0.0153 AT. 38 O X -0.0151 0.0040 0.0053 -0.0064 -0.0001 -0.0181 Y 0.0037 -0.0019 0.0222 -0.0060 -0.0023 0.0009 Z 0.0030 -0.0019 0.0155 0.0038 -0.0033 0.0153 AT. 39 O X 0.0151 0.0225 -0.0173 0.0199 0.0165 -0.0173 Y 0.0142 0.0011 -0.0136 0.0152 -0.0115 0.0105 Z -0.0114 -0.0103 0.0128 -0.0044 -0.0004 0.0091 AT. 40 O X 0.0151 -0.0225 0.0173 -0.0199 0.0165 -0.0173 Y 0.0142 -0.0011 0.0136 -0.0152 -0.0115 0.0105 Z 0.0114 -0.0103 0.0128 -0.0044 0.0004 -0.0091 AT. 41 O X 0.0151 -0.0225 -0.0173 0.0199 -0.0165 0.0173 Y -0.0142 0.0011 0.0136 -0.0152 -0.0115 0.0105 Z 0.0114 -0.0103 -0.0128 0.0044 -0.0004 0.0091 AT. 42 O X 0.0151 0.0225 0.0173 -0.0199 -0.0165 0.0173 Y -0.0142 -0.0011 -0.0136 0.0152 -0.0115 0.0105 Z -0.0114 -0.0103 -0.0128 0.0044 0.0004 -0.0091 AT. 43 O X 0.0151 0.0225 0.0173 0.0199 -0.0165 -0.0173 Y 0.0142 0.0011 0.0136 0.0152 0.0115 0.0105 Z -0.0114 -0.0103 -0.0128 -0.0044 0.0004 0.0091 AT. 44 O X 0.0151 -0.0225 -0.0173 -0.0199 -0.0165 -0.0173 Y 0.0142 -0.0011 -0.0136 -0.0152 0.0115 0.0105 Z 0.0114 -0.0103 -0.0128 -0.0044 -0.0004 -0.0091 AT. 45 O X 0.0151 -0.0225 0.0173 0.0199 0.0165 0.0173 Y -0.0142 0.0011 -0.0136 -0.0152 0.0115 0.0105 Z 0.0114 -0.0103 0.0128 0.0044 0.0004 0.0091 AT. 46 O X 0.0151 0.0225 -0.0173 -0.0199 0.0165 0.0173 Y -0.0142 -0.0011 0.0136 0.0152 0.0115 0.0105 Z -0.0114 -0.0103 0.0128 0.0044 -0.0004 -0.0091 AT. 47 O X -0.0163 0.0000 -0.0023 0.0000 0.0000 -0.0114 Y 0.0218 0.0000 0.0192 0.0000 0.0000 0.0160 Z 0.0000 -0.0191 0.0000 0.0170 0.0138 0.0000 AT. 48 O X -0.0163 0.0000 0.0023 0.0000 0.0000 -0.0114 Y 0.0218 0.0000 -0.0192 0.0000 0.0000 0.0160 Z 0.0000 -0.0191 0.0000 0.0170 -0.0138 0.0000 AT. 49 O X -0.0163 0.0000 -0.0023 0.0000 0.0000 0.0114 Y -0.0218 0.0000 -0.0192 0.0000 0.0000 0.0160 Z 0.0000 -0.0191 0.0000 -0.0170 0.0138 0.0000 AT. 50 O X -0.0163 0.0000 0.0023 0.0000 0.0000 0.0114 Y -0.0218 0.0000 0.0192 0.0000 0.0000 0.0160 Z 0.0000 -0.0191 0.0000 -0.0170 -0.0138 0.0000 AT. 51 O X -0.0045 0.0000 -0.0062 0.0000 0.0000 0.0050 Y 0.0016 0.0000 -0.0111 0.0000 0.0000 0.0013 Z 0.0000 -0.0095 0.0000 -0.0126 -0.0032 0.0000 AT. 52 O X -0.0045 0.0000 0.0062 0.0000 0.0000 0.0050 Y 0.0016 0.0000 0.0111 0.0000 0.0000 0.0013 Z 0.0000 -0.0095 0.0000 -0.0126 0.0032 0.0000 AT. 53 O X -0.0045 0.0000 -0.0062 0.0000 0.0000 -0.0050 Y -0.0016 0.0000 0.0111 0.0000 0.0000 0.0013 Z 0.0000 -0.0095 0.0000 0.0126 -0.0032 0.0000 AT. 54 O X -0.0045 0.0000 0.0062 0.0000 0.0000 -0.0050 Y -0.0016 0.0000 -0.0111 0.0000 0.0000 0.0013 Z 0.0000 -0.0095 0.0000 0.0126 0.0032 0.0000 AT. 55 O X -0.0052 0.0000 -0.0170 0.0000 0.0000 0.0140 Y -0.0037 0.0000 0.0049 0.0000 0.0000 0.0032 Z 0.0000 -0.0212 0.0000 -0.0049 0.0038 0.0000 AT. 56 O X -0.0052 0.0000 0.0170 0.0000 0.0000 0.0140 Y -0.0037 0.0000 -0.0049 0.0000 0.0000 0.0032 Z 0.0000 -0.0212 0.0000 -0.0049 -0.0038 0.0000 AT. 57 O X -0.0052 0.0000 -0.0170 0.0000 0.0000 -0.0140 Y 0.0037 0.0000 -0.0049 0.0000 0.0000 0.0032 Z 0.0000 -0.0212 0.0000 0.0049 0.0038 0.0000 AT. 58 O X -0.0052 0.0000 0.0170 0.0000 0.0000 -0.0140 Y 0.0037 0.0000 0.0049 0.0000 0.0000 0.0032 Z 0.0000 -0.0212 0.0000 0.0049 -0.0038 0.0000 FREQ(CM**-1) 385.74 397.72 405.11 409.88 417.16 424.33 AT. 1 MG X 0.0354 0.0239 0.0062 0.0000 0.0240 0.0000 Y 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0065 Z 0.0000 0.0000 0.0000 0.0023 0.0000 -0.0022 AT. 2 MG X 0.0354 0.0239 0.0062 0.0000 0.0240 0.0000 Y 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0065 Z 0.0000 0.0000 0.0000 -0.0023 0.0000 -0.0022 AT. 3 MG X -0.0354 -0.0239 0.0062 0.0000 0.0240 0.0000 Y 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0065 Z 0.0000 0.0000 0.0000 0.0023 0.0000 0.0022 AT. 4 MG X -0.0354 -0.0239 0.0062 0.0000 0.0240 0.0000 Y 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0065 Z 0.0000 0.0000 0.0000 -0.0023 0.0000 0.0022 AT. 5 AL X -0.0075 0.0000 -0.0035 -0.0188 -0.0139 0.0000 Y 0.0102 0.0050 -0.0015 -0.0225 0.0098 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 AT. 6 AL X -0.0075 0.0000 -0.0035 0.0188 -0.0139 0.0000 Y -0.0102 -0.0050 0.0015 -0.0225 -0.0098 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 AT. 7 AL X 0.0075 0.0000 -0.0035 -0.0188 -0.0139 0.0000 Y -0.0102 -0.0050 -0.0015 -0.0225 0.0098 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 AT. 8 AL X 0.0075 0.0000 -0.0035 0.0188 -0.0139 0.0000 Y 0.0102 0.0050 0.0015 -0.0225 -0.0098 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 AT. 9 AL X 0.0000 0.0000 0.0124 -0.0135 0.0147 -0.0178 Y 0.0000 0.0000 0.0233 0.0093 -0.0054 -0.0028 Z 0.0262 -0.0340 0.0000 0.0000 0.0000 0.0000 AT. 10 AL X 0.0000 0.0000 0.0124 -0.0135 0.0147 0.0178 Y 0.0000 0.0000 0.0233 0.0093 -0.0054 0.0028 Z -0.0262 0.0340 0.0000 0.0000 0.0000 0.0000 AT. 11 AL X 0.0000 0.0000 0.0124 0.0135 0.0147 0.0178 Y 0.0000 0.0000 -0.0233 0.0093 0.0054 -0.0028 Z -0.0262 0.0340 0.0000 0.0000 0.0000 0.0000 AT. 12 AL X 0.0000 0.0000 0.0124 0.0135 0.0147 -0.0178 Y 0.0000 0.0000 -0.0233 0.0093 0.0054 0.0028 Z 0.0262 -0.0340 0.0000 0.0000 0.0000 0.0000 AT. 13 SI X -0.0171 0.0003 -0.0123 0.0000 -0.0104 0.0000 Y 0.0000 0.0000 0.0000 0.0099 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 AT. 14 SI X 0.0171 -0.0003 -0.0123 0.0000 -0.0104 0.0000 Y 0.0000 0.0000 0.0000 0.0099 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 AT. 15 SI X 0.0000 0.0000 -0.0046 -0.0016 0.0146 -0.0099 Y 0.0000 0.0000 -0.0042 0.0001 0.0068 0.0012 Z 0.0021 0.0093 0.0000 0.0000 0.0000 0.0000 AT. 16 SI X 0.0000 0.0000 -0.0046 -0.0016 0.0146 0.0099 Y 0.0000 0.0000 -0.0042 0.0001 0.0068 -0.0012 Z -0.0021 -0.0093 0.0000 0.0000 0.0000 0.0000 AT. 17 SI X 0.0000 0.0000 -0.0046 0.0016 0.0146 0.0099 Y 0.0000 0.0000 0.0042 0.0001 -0.0068 0.0012 Z -0.0021 -0.0093 0.0000 0.0000 0.0000 0.0000 AT. 18 SI X 0.0000 0.0000 -0.0046 0.0016 0.0146 -0.0099 Y 0.0000 0.0000 0.0042 0.0001 -0.0068 -0.0012 Z 0.0021 0.0093 0.0000 0.0000 0.0000 0.0000 AT. 19 SI X 0.0000 0.0000 0.0100 -0.0032 0.0068 0.0040 Y 0.0000 0.0000 -0.0122 0.0094 0.0117 0.0014 Z -0.0039 -0.0052 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X 0.0000 0.0000 0.0100 -0.0032 0.0068 -0.0040 Y 0.0000 0.0000 -0.0122 0.0094 0.0117 -0.0014 Z 0.0039 0.0052 0.0000 0.0000 0.0000 0.0000 AT. 21 SI X 0.0000 0.0000 0.0100 0.0032 0.0068 -0.0040 Y 0.0000 0.0000 0.0122 0.0094 -0.0117 0.0014 Z 0.0039 0.0052 0.0000 0.0000 0.0000 0.0000 AT. 22 SI X 0.0000 0.0000 0.0100 0.0032 0.0068 0.0040 Y 0.0000 0.0000 0.0122 0.0094 -0.0117 -0.0014 Z -0.0039 -0.0052 0.0000 0.0000 0.0000 0.0000 AT. 23 O X -0.0008 0.0067 0.0148 -0.0172 -0.0099 -0.0045 Y -0.0124 -0.0030 -0.0086 -0.0039 -0.0004 -0.0087 Z 0.0017 -0.0016 0.0141 -0.0138 -0.0135 -0.0114 AT. 24 O X -0.0008 0.0067 0.0148 -0.0172 -0.0099 0.0045 Y -0.0124 -0.0030 -0.0086 -0.0039 -0.0004 0.0087 Z -0.0017 0.0016 -0.0141 0.0138 0.0135 -0.0114 AT. 25 O X -0.0008 0.0067 0.0148 0.0172 -0.0099 0.0045 Y 0.0124 0.0030 0.0086 -0.0039 0.0004 -0.0087 Z -0.0017 0.0016 -0.0141 -0.0138 0.0135 -0.0114 AT. 26 O X -0.0008 0.0067 0.0148 0.0172 -0.0099 -0.0045 Y 0.0124 0.0030 0.0086 -0.0039 0.0004 0.0087 Z 0.0017 -0.0016 0.0141 0.0138 -0.0135 -0.0114 AT. 27 O X 0.0008 -0.0067 0.0148 -0.0172 -0.0099 0.0045 Y 0.0124 0.0030 -0.0086 -0.0039 -0.0004 0.0087 Z -0.0017 0.0016 0.0141 -0.0138 -0.0135 0.0114 AT. 28 O X 0.0008 -0.0067 0.0148 -0.0172 -0.0099 -0.0045 Y 0.0124 0.0030 -0.0086 -0.0039 -0.0004 -0.0087 Z 0.0017 -0.0016 -0.0141 0.0138 0.0135 0.0114 AT. 29 O X 0.0008 -0.0067 0.0148 0.0172 -0.0099 -0.0045 Y -0.0124 -0.0030 0.0086 -0.0039 0.0004 0.0087 Z 0.0017 -0.0016 -0.0141 -0.0138 0.0135 0.0114 AT. 30 O X 0.0008 -0.0067 0.0148 0.0172 -0.0099 0.0045 Y -0.0124 -0.0030 0.0086 -0.0039 0.0004 -0.0087 Z -0.0017 0.0016 0.0141 0.0138 -0.0135 0.0114 AT. 31 O X -0.0097 -0.0204 -0.0024 0.0005 -0.0142 0.0040 Y -0.0118 0.0145 0.0019 -0.0051 -0.0028 -0.0045 Z -0.0018 0.0043 -0.0112 0.0086 0.0027 -0.0098 AT. 32 O X -0.0097 -0.0204 -0.0024 0.0005 -0.0142 -0.0040 Y -0.0118 0.0145 0.0019 -0.0051 -0.0028 0.0045 Z 0.0018 -0.0043 0.0112 -0.0086 -0.0027 -0.0098 AT. 33 O X -0.0097 -0.0204 -0.0024 -0.0005 -0.0142 -0.0040 Y 0.0118 -0.0145 -0.0019 -0.0051 0.0028 -0.0045 Z 0.0018 -0.0043 0.0112 0.0086 -0.0027 -0.0098 AT. 34 O X -0.0097 -0.0204 -0.0024 -0.0005 -0.0142 0.0040 Y 0.0118 -0.0145 -0.0019 -0.0051 0.0028 0.0045 Z -0.0018 0.0043 -0.0112 -0.0086 0.0027 -0.0098 AT. 35 O X 0.0097 0.0204 -0.0024 0.0005 -0.0142 -0.0040 Y 0.0118 -0.0145 0.0019 -0.0051 -0.0028 0.0045 Z 0.0018 -0.0043 -0.0112 0.0086 0.0027 0.0098 AT. 36 O X 0.0097 0.0204 -0.0024 0.0005 -0.0142 0.0040 Y 0.0118 -0.0145 0.0019 -0.0051 -0.0028 -0.0045 Z -0.0018 0.0043 0.0112 -0.0086 -0.0027 0.0098 AT. 37 O X 0.0097 0.0204 -0.0024 -0.0005 -0.0142 0.0040 Y -0.0118 0.0145 -0.0019 -0.0051 0.0028 0.0045 Z -0.0018 0.0043 0.0112 0.0086 -0.0027 0.0098 AT. 38 O X 0.0097 0.0204 -0.0024 -0.0005 -0.0142 -0.0040 Y -0.0118 0.0145 -0.0019 -0.0051 0.0028 -0.0045 Z 0.0018 -0.0043 -0.0112 -0.0086 0.0027 0.0098 AT. 39 O X -0.0073 -0.0033 -0.0160 0.0076 -0.0042 -0.0156 Y 0.0063 0.0006 0.0045 0.0141 0.0085 -0.0066 Z -0.0016 -0.0014 0.0143 -0.0082 -0.0052 0.0041 AT. 40 O X -0.0073 -0.0033 -0.0160 0.0076 -0.0042 0.0156 Y 0.0063 0.0006 0.0045 0.0141 0.0085 0.0066 Z 0.0016 0.0014 -0.0143 0.0082 0.0052 0.0041 AT. 41 O X -0.0073 -0.0033 -0.0160 -0.0076 -0.0042 0.0156 Y -0.0063 -0.0006 -0.0045 0.0141 -0.0085 -0.0066 Z 0.0016 0.0014 -0.0143 -0.0082 0.0052 0.0041 AT. 42 O X -0.0073 -0.0033 -0.0160 -0.0076 -0.0042 -0.0156 Y -0.0063 -0.0006 -0.0045 0.0141 -0.0085 0.0066 Z -0.0016 -0.0014 0.0143 0.0082 -0.0052 0.0041 AT. 43 O X 0.0073 0.0033 -0.0160 0.0076 -0.0042 0.0156 Y -0.0063 -0.0006 0.0045 0.0141 0.0085 0.0066 Z 0.0016 0.0014 0.0143 -0.0082 -0.0052 -0.0041 AT. 44 O X 0.0073 0.0033 -0.0160 0.0076 -0.0042 -0.0156 Y -0.0063 -0.0006 0.0045 0.0141 0.0085 -0.0066 Z -0.0016 -0.0014 -0.0143 0.0082 0.0052 -0.0041 AT. 45 O X 0.0073 0.0033 -0.0160 -0.0076 -0.0042 -0.0156 Y 0.0063 0.0006 -0.0045 0.0141 -0.0085 0.0066 Z -0.0016 -0.0014 -0.0143 -0.0082 0.0052 -0.0041 AT. 46 O X 0.0073 0.0033 -0.0160 -0.0076 -0.0042 0.0156 Y 0.0063 0.0006 -0.0045 0.0141 -0.0085 -0.0066 Z 0.0016 0.0014 0.0143 0.0082 -0.0052 -0.0041 AT. 47 O X 0.0000 0.0000 0.0108 -0.0033 0.0076 0.0125 Y 0.0000 0.0000 -0.0004 -0.0083 -0.0024 -0.0205 Z 0.0105 -0.0143 0.0000 0.0000 0.0000 0.0000 AT. 48 O X 0.0000 0.0000 0.0108 -0.0033 0.0076 -0.0125 Y 0.0000 0.0000 -0.0004 -0.0083 -0.0024 0.0205 Z -0.0105 0.0143 0.0000 0.0000 0.0000 0.0000 AT. 49 O X 0.0000 0.0000 0.0108 0.0033 0.0076 -0.0125 Y 0.0000 0.0000 0.0004 -0.0083 0.0024 -0.0205 Z -0.0105 0.0143 0.0000 0.0000 0.0000 0.0000 AT. 50 O X 0.0000 0.0000 0.0108 0.0033 0.0076 0.0125 Y 0.0000 0.0000 0.0004 -0.0083 0.0024 0.0205 Z 0.0105 -0.0143 0.0000 0.0000 0.0000 0.0000 AT. 51 O X 0.0000 0.0000 -0.0097 -0.0086 -0.0031 0.0034 Y 0.0000 0.0000 -0.0068 -0.0027 -0.0146 0.0153 Z -0.0083 0.0009 0.0000 0.0000 0.0000 0.0000 AT. 52 O X 0.0000 0.0000 -0.0097 -0.0086 -0.0031 -0.0034 Y 0.0000 0.0000 -0.0068 -0.0027 -0.0146 -0.0153 Z 0.0083 -0.0009 0.0000 0.0000 0.0000 0.0000 AT. 53 O X 0.0000 0.0000 -0.0097 0.0086 -0.0031 -0.0034 Y 0.0000 0.0000 0.0068 -0.0027 0.0146 0.0153 Z 0.0083 -0.0009 0.0000 0.0000 0.0000 0.0000 AT. 54 O X 0.0000 0.0000 -0.0097 0.0086 -0.0031 0.0034 Y 0.0000 0.0000 0.0068 -0.0027 0.0146 -0.0153 Z -0.0083 0.0009 0.0000 0.0000 0.0000 0.0000 AT. 55 O X 0.0000 0.0000 -0.0167 0.0202 -0.0137 0.0106 Y 0.0000 0.0000 -0.0017 -0.0018 0.0131 -0.0041 Z -0.0111 -0.0077 0.0000 0.0000 0.0000 0.0000 AT. 56 O X 0.0000 0.0000 -0.0167 0.0202 -0.0137 -0.0106 Y 0.0000 0.0000 -0.0017 -0.0018 0.0131 0.0041 Z 0.0111 0.0077 0.0000 0.0000 0.0000 0.0000 AT. 57 O X 0.0000 0.0000 -0.0167 -0.0202 -0.0137 -0.0106 Y 0.0000 0.0000 0.0017 -0.0018 -0.0131 -0.0041 Z 0.0111 0.0077 0.0000 0.0000 0.0000 0.0000 AT. 58 O X 0.0000 0.0000 -0.0167 -0.0202 -0.0137 0.0106 Y 0.0000 0.0000 0.0017 -0.0018 -0.0131 0.0041 Z -0.0111 -0.0077 0.0000 0.0000 0.0000 0.0000 FREQ(CM**-1) 431.46 435.39 449.49 460.77 462.04 465.66 AT. 1 MG X 0.0000 -0.0147 -0.0178 0.0037 0.0000 0.0000 Y 0.0207 0.0000 0.0000 0.0000 0.0077 0.0007 Z -0.0081 0.0000 0.0000 0.0000 -0.0004 0.0004 AT. 2 MG X 0.0000 0.0147 -0.0178 0.0037 0.0000 0.0000 Y 0.0207 0.0000 0.0000 0.0000 -0.0077 0.0007 Z 0.0081 0.0000 0.0000 0.0000 -0.0004 -0.0004 AT. 3 MG X 0.0000 0.0147 -0.0178 -0.0037 0.0000 0.0000 Y 0.0207 0.0000 0.0000 0.0000 -0.0077 -0.0007 Z -0.0081 0.0000 0.0000 0.0000 0.0004 -0.0004 AT. 4 MG X 0.0000 -0.0147 -0.0178 -0.0037 0.0000 0.0000 Y 0.0207 0.0000 0.0000 0.0000 0.0077 -0.0007 Z 0.0081 0.0000 0.0000 0.0000 0.0004 0.0004 AT. 5 AL X 0.0158 0.0000 -0.0221 0.0048 0.0000 0.0008 Y -0.0090 0.0000 -0.0086 -0.0024 0.0000 0.0061 Z 0.0000 0.0049 0.0000 0.0000 -0.0128 0.0000 AT. 6 AL X -0.0158 0.0000 -0.0221 0.0048 0.0000 -0.0008 Y -0.0090 0.0000 0.0086 0.0024 0.0000 0.0061 Z 0.0000 -0.0049 0.0000 0.0000 -0.0128 0.0000 AT. 7 AL X 0.0158 0.0000 -0.0221 -0.0048 0.0000 -0.0008 Y -0.0090 0.0000 -0.0086 0.0024 0.0000 -0.0061 Z 0.0000 -0.0049 0.0000 0.0000 0.0128 0.0000 AT. 8 AL X -0.0158 0.0000 -0.0221 -0.0048 0.0000 0.0008 Y -0.0090 0.0000 0.0086 -0.0024 0.0000 -0.0061 Z 0.0000 0.0049 0.0000 0.0000 0.0128 0.0000 AT. 9 AL X -0.0044 0.0026 -0.0036 0.0000 0.0141 0.0000 Y 0.0053 -0.0212 0.0086 0.0000 0.0005 0.0000 Z 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0003 AT. 10 AL X -0.0044 -0.0026 -0.0036 0.0000 -0.0141 0.0000 Y 0.0053 0.0212 0.0086 0.0000 -0.0005 0.0000 Z 0.0000 0.0000 0.0000 0.0016 0.0000 -0.0003 AT. 11 AL X 0.0044 0.0026 -0.0036 0.0000 -0.0141 0.0000 Y 0.0053 0.0212 -0.0086 0.0000 0.0005 0.0000 Z 0.0000 0.0000 0.0000 0.0016 0.0000 0.0003 AT. 12 AL X 0.0044 -0.0026 -0.0036 0.0000 0.0141 0.0000 Y 0.0053 -0.0212 -0.0086 0.0000 -0.0005 0.0000 Z 0.0000 0.0000 0.0000 -0.0016 0.0000 -0.0003 AT. 13 SI X 0.0000 0.0000 -0.0029 0.0016 0.0000 0.0000 Y -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0112 Z 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0000 AT. 14 SI X 0.0000 0.0000 -0.0029 -0.0016 0.0000 0.0000 Y -0.0033 0.0000 0.0000 0.0000 0.0000 0.0112 Z 0.0000 0.0000 0.0000 0.0000 0.0158 0.0000 AT. 15 SI X 0.0041 0.0138 0.0086 0.0000 0.0008 0.0000 Y 0.0136 -0.0046 0.0080 0.0000 0.0123 0.0000 Z 0.0000 0.0000 0.0000 -0.0173 0.0000 0.0162 AT. 16 SI X 0.0041 -0.0138 0.0086 0.0000 -0.0008 0.0000 Y 0.0136 0.0046 0.0080 0.0000 -0.0123 0.0000 Z 0.0000 0.0000 0.0000 0.0173 0.0000 -0.0162 AT. 17 SI X -0.0041 0.0138 0.0086 0.0000 -0.0008 0.0000 Y 0.0136 0.0046 -0.0080 0.0000 0.0123 0.0000 Z 0.0000 0.0000 0.0000 0.0173 0.0000 0.0162 AT. 18 SI X -0.0041 -0.0138 0.0086 0.0000 0.0008 0.0000 Y 0.0136 -0.0046 -0.0080 0.0000 -0.0123 0.0000 Z 0.0000 0.0000 0.0000 -0.0173 0.0000 -0.0162 AT. 19 SI X -0.0011 0.0068 -0.0007 0.0000 -0.0067 0.0000 Y 0.0167 0.0117 0.0093 0.0000 0.0181 0.0000 Z 0.0000 0.0000 0.0000 0.0242 0.0000 0.0143 AT. 20 SI X -0.0011 -0.0068 -0.0007 0.0000 0.0067 0.0000 Y 0.0167 -0.0117 0.0093 0.0000 -0.0181 0.0000 Z 0.0000 0.0000 0.0000 -0.0242 0.0000 -0.0143 AT. 21 SI X 0.0011 0.0068 -0.0007 0.0000 0.0067 0.0000 Y 0.0167 -0.0117 -0.0093 0.0000 0.0181 0.0000 Z 0.0000 0.0000 0.0000 -0.0242 0.0000 0.0143 AT. 22 SI X 0.0011 -0.0068 -0.0007 0.0000 -0.0067 0.0000 Y 0.0167 0.0117 -0.0093 0.0000 -0.0181 0.0000 Z 0.0000 0.0000 0.0000 0.0242 0.0000 -0.0143 AT. 23 O X -0.0003 -0.0137 0.0169 -0.0088 0.0117 -0.0162 Y -0.0200 0.0097 0.0071 0.0010 0.0056 -0.0049 Z 0.0096 -0.0173 0.0073 0.0047 0.0014 0.0034 AT. 24 O X -0.0003 0.0137 0.0169 -0.0088 -0.0117 -0.0162 Y -0.0200 -0.0097 0.0071 0.0010 -0.0056 -0.0049 Z -0.0096 -0.0173 -0.0073 -0.0047 0.0014 -0.0034 AT. 25 O X 0.0003 -0.0137 0.0169 -0.0088 -0.0117 0.0162 Y -0.0200 -0.0097 -0.0071 -0.0010 0.0056 -0.0049 Z 0.0096 0.0173 -0.0073 -0.0047 0.0014 0.0034 AT. 26 O X 0.0003 0.0137 0.0169 -0.0088 0.0117 0.0162 Y -0.0200 0.0097 -0.0071 -0.0010 -0.0056 -0.0049 Z -0.0096 0.0173 0.0073 0.0047 0.0014 -0.0034 AT. 27 O X -0.0003 0.0137 0.0169 0.0088 -0.0117 0.0162 Y -0.0200 -0.0097 0.0071 -0.0010 -0.0056 0.0049 Z 0.0096 0.0173 0.0073 -0.0047 -0.0014 -0.0034 AT. 28 O X -0.0003 -0.0137 0.0169 0.0088 0.0117 0.0162 Y -0.0200 0.0097 0.0071 -0.0010 0.0056 0.0049 Z -0.0096 0.0173 -0.0073 0.0047 -0.0014 0.0034 AT. 29 O X 0.0003 0.0137 0.0169 0.0088 0.0117 -0.0162 Y -0.0200 0.0097 -0.0071 0.0010 -0.0056 0.0049 Z 0.0096 -0.0173 -0.0073 0.0047 -0.0014 -0.0034 AT. 30 O X 0.0003 -0.0137 0.0169 0.0088 -0.0117 -0.0162 Y -0.0200 -0.0097 -0.0071 0.0010 0.0056 0.0049 Z -0.0096 -0.0173 0.0073 -0.0047 -0.0014 0.0034 AT. 31 O X 0.0005 0.0063 0.0061 -0.0010 -0.0072 -0.0245 Y -0.0017 -0.0082 -0.0034 0.0010 -0.0125 0.0135 Z 0.0028 0.0108 -0.0008 0.0001 0.0027 -0.0045 AT. 32 O X 0.0005 -0.0063 0.0061 -0.0010 0.0072 -0.0245 Y -0.0017 0.0082 -0.0034 0.0010 0.0125 0.0135 Z -0.0028 0.0108 0.0008 -0.0001 0.0027 0.0045 AT. 33 O X -0.0005 0.0063 0.0061 -0.0010 0.0072 0.0245 Y -0.0017 0.0082 0.0034 -0.0010 -0.0125 0.0135 Z 0.0028 -0.0108 0.0008 -0.0001 0.0027 -0.0045 AT. 34 O X -0.0005 -0.0063 0.0061 -0.0010 -0.0072 0.0245 Y -0.0017 -0.0082 0.0034 -0.0010 0.0125 0.0135 Z -0.0028 -0.0108 -0.0008 0.0001 0.0027 0.0045 AT. 35 O X 0.0005 -0.0063 0.0061 0.0010 0.0072 0.0245 Y -0.0017 0.0082 -0.0034 -0.0010 0.0125 -0.0135 Z 0.0028 -0.0108 -0.0008 -0.0001 -0.0027 0.0045 AT. 36 O X 0.0005 0.0063 0.0061 0.0010 -0.0072 0.0245 Y -0.0017 -0.0082 -0.0034 -0.0010 -0.0125 -0.0135 Z -0.0028 -0.0108 0.0008 0.0001 -0.0027 -0.0045 AT. 37 O X -0.0005 -0.0063 0.0061 0.0010 -0.0072 -0.0245 Y -0.0017 -0.0082 0.0034 0.0010 0.0125 -0.0135 Z 0.0028 0.0108 0.0008 0.0001 -0.0027 0.0045 AT. 38 O X -0.0005 0.0063 0.0061 0.0010 0.0072 -0.0245 Y -0.0017 0.0082 0.0034 0.0010 -0.0125 -0.0135 Z -0.0028 0.0108 -0.0008 -0.0001 -0.0027 -0.0045 AT. 39 O X -0.0028 -0.0074 0.0086 0.0036 0.0065 -0.0044 Y -0.0096 0.0114 0.0102 0.0281 0.0065 -0.0094 Z 0.0150 0.0038 -0.0173 0.0043 -0.0181 -0.0028 AT. 40 O X -0.0028 0.0074 0.0086 0.0036 -0.0065 -0.0044 Y -0.0096 -0.0114 0.0102 0.0281 -0.0065 -0.0094 Z -0.0150 0.0038 0.0173 -0.0043 -0.0181 0.0028 AT. 41 O X 0.0028 -0.0074 0.0086 0.0036 -0.0065 0.0044 Y -0.0096 -0.0114 -0.0102 -0.0281 0.0065 -0.0094 Z 0.0150 -0.0038 0.0173 -0.0043 -0.0181 -0.0028 AT. 42 O X 0.0028 0.0074 0.0086 0.0036 0.0065 0.0044 Y -0.0096 0.0114 -0.0102 -0.0281 -0.0065 -0.0094 Z -0.0150 -0.0038 -0.0173 0.0043 -0.0181 0.0028 AT. 43 O X -0.0028 0.0074 0.0086 -0.0036 -0.0065 0.0044 Y -0.0096 -0.0114 0.0102 -0.0281 -0.0065 0.0094 Z 0.0150 -0.0038 -0.0173 -0.0043 0.0181 0.0028 AT. 44 O X -0.0028 -0.0074 0.0086 -0.0036 0.0065 0.0044 Y -0.0096 0.0114 0.0102 -0.0281 0.0065 0.0094 Z -0.0150 -0.0038 0.0173 0.0043 0.0181 -0.0028 AT. 45 O X 0.0028 0.0074 0.0086 -0.0036 0.0065 -0.0044 Y -0.0096 0.0114 -0.0102 0.0281 -0.0065 0.0094 Z 0.0150 0.0038 0.0173 0.0043 0.0181 0.0028 AT. 46 O X 0.0028 -0.0074 0.0086 -0.0036 -0.0065 -0.0044 Y -0.0096 -0.0114 -0.0102 0.0281 0.0065 0.0094 Z -0.0150 0.0038 -0.0173 -0.0043 0.0181 -0.0028 AT. 47 O X 0.0024 0.0087 0.0037 0.0000 -0.0060 0.0000 Y -0.0154 -0.0094 -0.0112 0.0000 -0.0131 0.0000 Z 0.0000 0.0000 0.0000 -0.0157 0.0000 0.0027 AT. 48 O X 0.0024 -0.0087 0.0037 0.0000 0.0060 0.0000 Y -0.0154 0.0094 -0.0112 0.0000 0.0131 0.0000 Z 0.0000 0.0000 0.0000 0.0157 0.0000 -0.0027 AT. 49 O X -0.0024 0.0087 0.0037 0.0000 0.0060 0.0000 Y -0.0154 0.0094 0.0112 0.0000 -0.0131 0.0000 Z 0.0000 0.0000 0.0000 0.0157 0.0000 0.0027 AT. 50 O X -0.0024 -0.0087 0.0037 0.0000 -0.0060 0.0000 Y -0.0154 -0.0094 0.0112 0.0000 0.0131 0.0000 Z 0.0000 0.0000 0.0000 -0.0157 0.0000 -0.0027 AT. 51 O X -0.0086 0.0061 -0.0092 0.0000 -0.0003 0.0000 Y -0.0052 -0.0148 -0.0107 0.0000 0.0018 0.0000 Z 0.0000 0.0000 0.0000 0.0096 0.0000 -0.0167 AT. 52 O X -0.0086 -0.0061 -0.0092 0.0000 0.0003 0.0000 Y -0.0052 0.0148 -0.0107 0.0000 -0.0018 0.0000 Z 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0167 AT. 53 O X 0.0086 0.0061 -0.0092 0.0000 0.0003 0.0000 Y -0.0052 0.0148 0.0107 0.0000 0.0018 0.0000 Z 0.0000 0.0000 0.0000 -0.0096 0.0000 -0.0167 AT. 54 O X 0.0086 -0.0061 -0.0092 0.0000 -0.0003 0.0000 Y -0.0052 -0.0148 0.0107 0.0000 -0.0018 0.0000 Z 0.0000 0.0000 0.0000 0.0096 0.0000 0.0167 AT. 55 O X 0.0081 -0.0039 0.0012 0.0000 0.0192 0.0000 Y 0.0082 0.0076 0.0076 0.0000 0.0075 0.0000 Z 0.0000 0.0000 0.0000 -0.0166 0.0000 -0.0182 AT. 56 O X 0.0081 0.0039 0.0012 0.0000 -0.0192 0.0000 Y 0.0082 -0.0076 0.0076 0.0000 -0.0075 0.0000 Z 0.0000 0.0000 0.0000 0.0166 0.0000 0.0182 AT. 57 O X -0.0081 -0.0039 0.0012 0.0000 -0.0192 0.0000 Y 0.0082 -0.0076 -0.0076 0.0000 0.0075 0.0000 Z 0.0000 0.0000 0.0000 0.0166 0.0000 -0.0182 AT. 58 O X -0.0081 0.0039 0.0012 0.0000 0.0192 0.0000 Y 0.0082 0.0076 -0.0076 0.0000 -0.0075 0.0000 Z 0.0000 0.0000 0.0000 -0.0166 0.0000 0.0182 FREQ(CM**-1) 467.58 475.76 478.48 486.98 489.84 494.91 AT. 1 MG X 0.0196 -0.0098 0.0000 0.0000 0.0142 0.0000 Y 0.0000 0.0000 0.0008 -0.0051 0.0000 -0.0090 Z 0.0000 0.0000 -0.0055 -0.0064 0.0000 -0.0001 AT. 2 MG X -0.0196 0.0098 0.0000 0.0000 -0.0142 0.0000 Y 0.0000 0.0000 0.0008 0.0051 0.0000 -0.0090 Z 0.0000 0.0000 0.0055 -0.0064 0.0000 0.0001 AT. 3 MG X 0.0196 -0.0098 0.0000 0.0000 -0.0142 0.0000 Y 0.0000 0.0000 -0.0008 -0.0051 0.0000 0.0090 Z 0.0000 0.0000 0.0055 -0.0064 0.0000 0.0001 AT. 4 MG X -0.0196 0.0098 0.0000 0.0000 0.0142 0.0000 Y 0.0000 0.0000 -0.0008 0.0051 0.0000 0.0090 Z 0.0000 0.0000 -0.0055 -0.0064 0.0000 -0.0001 AT. 5 AL X 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0032 Y 0.0000 0.0000 -0.0043 0.0000 0.0000 -0.0062 Z -0.0111 -0.0100 0.0000 -0.0063 -0.0157 0.0000 AT. 6 AL X 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0032 Y 0.0000 0.0000 -0.0043 0.0000 0.0000 -0.0062 Z 0.0111 0.0100 0.0000 -0.0063 0.0157 0.0000 AT. 7 AL X 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0032 Y 0.0000 0.0000 0.0043 0.0000 0.0000 0.0062 Z -0.0111 -0.0100 0.0000 -0.0063 0.0157 0.0000 AT. 8 AL X 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0032 Y 0.0000 0.0000 0.0043 0.0000 0.0000 0.0062 Z 0.0111 0.0100 0.0000 -0.0063 -0.0157 0.0000 AT. 9 AL X 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 Z 0.0287 -0.0105 -0.0008 -0.0010 0.0000 -0.0013 AT. 10 AL X 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0000 Z 0.0287 -0.0105 0.0008 -0.0010 0.0000 0.0013 AT. 11 AL X 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0000 Z -0.0287 0.0105 -0.0008 -0.0010 0.0000 -0.0013 AT. 12 AL X 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 Z -0.0287 0.0105 0.0008 -0.0010 0.0000 0.0013 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0110 0.0000 0.0000 -0.0086 Z 0.0000 0.0000 0.0000 0.0072 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0086 Z 0.0000 0.0000 0.0000 0.0072 0.0000 0.0000 AT. 15 SI X 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 Z -0.0030 0.0146 0.0142 0.0061 0.0000 -0.0089 AT. 16 SI X 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 Z -0.0030 0.0146 -0.0142 0.0061 0.0000 0.0089 AT. 17 SI X 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 Z 0.0030 -0.0146 0.0142 0.0061 0.0000 -0.0089 AT. 18 SI X 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 Z 0.0030 -0.0146 -0.0142 0.0061 0.0000 0.0089 AT. 19 SI X 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0143 0.0000 Z -0.0071 -0.0092 -0.0064 0.0167 0.0000 -0.0147 AT. 20 SI X 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0143 0.0000 Z -0.0071 -0.0092 0.0064 0.0167 0.0000 0.0147 AT. 21 SI X 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0143 0.0000 Z 0.0071 0.0092 -0.0064 0.0167 0.0000 -0.0147 AT. 22 SI X 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0143 0.0000 Z 0.0071 0.0092 0.0064 0.0167 0.0000 0.0147 AT. 23 O X -0.0042 0.0123 -0.0238 -0.0129 -0.0070 0.0033 Y 0.0082 0.0137 -0.0128 -0.0183 0.0074 -0.0031 Z -0.0020 -0.0086 0.0011 0.0045 -0.0022 -0.0019 AT. 24 O X 0.0042 -0.0123 -0.0238 0.0129 0.0070 0.0033 Y -0.0082 -0.0137 -0.0128 0.0183 -0.0074 -0.0031 Z -0.0020 -0.0086 -0.0011 0.0045 -0.0022 0.0019 AT. 25 O X -0.0042 0.0123 0.0238 0.0129 -0.0070 -0.0033 Y -0.0082 -0.0137 -0.0128 -0.0183 -0.0074 -0.0031 Z 0.0020 0.0086 0.0011 0.0045 0.0022 -0.0019 AT. 26 O X 0.0042 -0.0123 0.0238 -0.0129 0.0070 -0.0033 Y 0.0082 0.0137 -0.0128 0.0183 0.0074 -0.0031 Z 0.0020 0.0086 -0.0011 0.0045 0.0022 0.0019 AT. 27 O X -0.0042 0.0123 0.0238 -0.0129 0.0070 -0.0033 Y 0.0082 0.0137 0.0128 -0.0183 -0.0074 0.0031 Z -0.0020 -0.0086 -0.0011 0.0045 0.0022 0.0019 AT. 28 O X 0.0042 -0.0123 0.0238 0.0129 -0.0070 -0.0033 Y -0.0082 -0.0137 0.0128 0.0183 0.0074 0.0031 Z -0.0020 -0.0086 0.0011 0.0045 0.0022 -0.0019 AT. 29 O X -0.0042 0.0123 -0.0238 0.0129 0.0070 0.0033 Y -0.0082 -0.0137 0.0128 -0.0183 0.0074 0.0031 Z 0.0020 0.0086 -0.0011 0.0045 -0.0022 0.0019 AT. 30 O X 0.0042 -0.0123 -0.0238 -0.0129 -0.0070 0.0033 Y 0.0082 0.0137 0.0128 0.0183 -0.0074 0.0031 Z 0.0020 0.0086 0.0011 0.0045 -0.0022 -0.0019 AT. 31 O X 0.0134 0.0012 0.0125 0.0065 0.0086 -0.0232 Y -0.0169 0.0041 -0.0068 0.0039 0.0005 0.0116 Z -0.0055 0.0008 0.0032 -0.0040 -0.0097 -0.0027 AT. 32 O X -0.0134 -0.0012 0.0125 -0.0065 -0.0086 -0.0232 Y 0.0169 -0.0041 -0.0068 -0.0039 -0.0005 0.0116 Z -0.0055 0.0008 -0.0032 -0.0040 -0.0097 0.0027 AT. 33 O X 0.0134 0.0012 -0.0125 -0.0065 0.0086 0.0232 Y 0.0169 -0.0041 -0.0068 0.0039 -0.0005 0.0116 Z 0.0055 -0.0008 0.0032 -0.0040 0.0097 -0.0027 AT. 34 O X -0.0134 -0.0012 -0.0125 0.0065 -0.0086 0.0232 Y -0.0169 0.0041 -0.0068 -0.0039 0.0005 0.0116 Z 0.0055 -0.0008 -0.0032 -0.0040 0.0097 0.0027 AT. 35 O X 0.0134 0.0012 -0.0125 0.0065 -0.0086 0.0232 Y -0.0169 0.0041 0.0068 0.0039 -0.0005 -0.0116 Z -0.0055 0.0008 -0.0032 -0.0040 0.0097 0.0027 AT. 36 O X -0.0134 -0.0012 -0.0125 -0.0065 0.0086 0.0232 Y 0.0169 -0.0041 0.0068 -0.0039 0.0005 -0.0116 Z -0.0055 0.0008 0.0032 -0.0040 0.0097 -0.0027 AT. 37 O X 0.0134 0.0012 0.0125 -0.0065 -0.0086 -0.0232 Y 0.0169 -0.0041 0.0068 0.0039 0.0005 -0.0116 Z 0.0055 -0.0008 -0.0032 -0.0040 -0.0097 0.0027 AT. 38 O X -0.0134 -0.0012 0.0125 0.0065 0.0086 -0.0232 Y -0.0169 0.0041 0.0068 -0.0039 -0.0005 -0.0116 Z 0.0055 -0.0008 0.0032 -0.0040 -0.0097 -0.0027 AT. 39 O X -0.0047 -0.0127 -0.0014 -0.0056 -0.0192 0.0011 Y 0.0037 0.0251 0.0206 0.0231 0.0031 0.0214 Z 0.0055 0.0071 -0.0006 0.0081 0.0124 0.0023 AT. 40 O X 0.0047 0.0127 -0.0014 0.0056 0.0192 0.0011 Y -0.0037 -0.0251 0.0206 -0.0231 -0.0031 0.0214 Z 0.0055 0.0071 0.0006 0.0081 0.0124 -0.0023 AT. 41 O X -0.0047 -0.0127 0.0014 0.0056 -0.0192 -0.0011 Y -0.0037 -0.0251 0.0206 0.0231 -0.0031 0.0214 Z -0.0055 -0.0071 -0.0006 0.0081 -0.0124 0.0023 AT. 42 O X 0.0047 0.0127 0.0014 -0.0056 0.0192 -0.0011 Y 0.0037 0.0251 0.0206 -0.0231 0.0031 0.0214 Z -0.0055 -0.0071 0.0006 0.0081 -0.0124 -0.0023 AT. 43 O X -0.0047 -0.0127 0.0014 -0.0056 0.0192 -0.0011 Y 0.0037 0.0251 -0.0206 0.0231 -0.0031 -0.0214 Z 0.0055 0.0071 0.0006 0.0081 -0.0124 -0.0023 AT. 44 O X 0.0047 0.0127 0.0014 0.0056 -0.0192 -0.0011 Y -0.0037 -0.0251 -0.0206 -0.0231 0.0031 -0.0214 Z 0.0055 0.0071 -0.0006 0.0081 -0.0124 0.0023 AT. 45 O X -0.0047 -0.0127 -0.0014 0.0056 0.0192 0.0011 Y -0.0037 -0.0251 -0.0206 0.0231 0.0031 -0.0214 Z -0.0055 -0.0071 0.0006 0.0081 0.0124 -0.0023 AT. 46 O X 0.0047 0.0127 -0.0014 -0.0056 -0.0192 0.0011 Y 0.0037 0.0251 -0.0206 -0.0231 -0.0031 -0.0214 Z -0.0055 -0.0071 -0.0006 0.0081 0.0124 0.0023 AT. 47 O X 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 Z -0.0154 0.0075 -0.0003 -0.0071 0.0000 0.0172 AT. 48 O X 0.0000 0.0000 0.0000 0.0000 0.0088 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0000 Z -0.0154 0.0075 0.0003 -0.0071 0.0000 -0.0172 AT. 49 O X 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0000 Z 0.0154 -0.0075 -0.0003 -0.0071 0.0000 0.0172 AT. 50 O X 0.0000 0.0000 0.0000 0.0000 0.0088 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 Z 0.0154 -0.0075 0.0003 -0.0071 0.0000 -0.0172 AT. 51 O X 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0047 0.0000 Z -0.0101 -0.0127 -0.0214 -0.0140 0.0000 0.0025 AT. 52 O X 0.0000 0.0000 0.0000 0.0000 0.0053 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 Z -0.0101 -0.0127 0.0214 -0.0140 0.0000 -0.0025 AT. 53 O X 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 Z 0.0101 0.0127 -0.0214 -0.0140 0.0000 0.0025 AT. 54 O X 0.0000 0.0000 0.0000 0.0000 0.0053 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0047 0.0000 Z 0.0101 0.0127 0.0214 -0.0140 0.0000 -0.0025 AT. 55 O X 0.0000 0.0000 0.0000 0.0000 0.0155 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 Z 0.0101 0.0132 0.0079 -0.0201 0.0000 0.0195 AT. 56 O X 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 Z 0.0101 0.0132 -0.0079 -0.0201 0.0000 -0.0195 AT. 57 O X 0.0000 0.0000 0.0000 0.0000 0.0155 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 Z -0.0101 -0.0132 0.0079 -0.0201 0.0000 0.0195 AT. 58 O X 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 Z -0.0101 -0.0132 -0.0079 -0.0201 0.0000 -0.0195 FREQ(CM**-1) 497.32 498.11 498.32 500.17 501.39 509.24 AT. 1 MG X 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 Y -0.0139 0.0051 -0.0033 0.0000 -0.0084 0.0134 Z 0.0022 -0.0069 -0.0010 0.0000 -0.0011 -0.0002 AT. 2 MG X 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 Y 0.0139 -0.0051 -0.0033 0.0000 -0.0084 -0.0134 Z 0.0022 -0.0069 0.0010 0.0000 0.0011 -0.0002 AT. 3 MG X 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 Y 0.0139 0.0051 -0.0033 0.0000 -0.0084 0.0134 Z -0.0022 -0.0069 -0.0010 0.0000 -0.0011 -0.0002 AT. 4 MG X 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 Y -0.0139 -0.0051 -0.0033 0.0000 -0.0084 -0.0134 Z -0.0022 -0.0069 0.0010 0.0000 0.0011 -0.0002 AT. 5 AL X 0.0000 0.0000 -0.0035 -0.0012 0.0035 0.0000 Y 0.0000 0.0000 0.0169 0.0024 -0.0006 0.0000 Z 0.0106 0.0005 0.0000 0.0000 0.0000 -0.0046 AT. 6 AL X 0.0000 0.0000 0.0035 -0.0012 -0.0035 0.0000 Y 0.0000 0.0000 0.0169 -0.0024 -0.0006 0.0000 Z 0.0106 0.0005 0.0000 0.0000 0.0000 -0.0046 AT. 7 AL X 0.0000 0.0000 -0.0035 0.0012 0.0035 0.0000 Y 0.0000 0.0000 0.0169 -0.0024 -0.0006 0.0000 Z -0.0106 0.0005 0.0000 0.0000 0.0000 -0.0046 AT. 8 AL X 0.0000 0.0000 0.0035 0.0012 -0.0035 0.0000 Y 0.0000 0.0000 0.0169 0.0024 -0.0006 0.0000 Z -0.0106 0.0005 0.0000 0.0000 0.0000 -0.0046 AT. 9 AL X 0.0058 0.0000 -0.0096 0.0000 -0.0034 0.0000 Y -0.0002 0.0000 0.0049 0.0000 0.0001 0.0000 Z 0.0000 0.0044 0.0000 0.0032 0.0000 -0.0010 AT. 10 AL X -0.0058 0.0000 -0.0096 0.0000 -0.0034 0.0000 Y 0.0002 0.0000 0.0049 0.0000 0.0001 0.0000 Z 0.0000 0.0044 0.0000 -0.0032 0.0000 -0.0010 AT. 11 AL X -0.0058 0.0000 0.0096 0.0000 0.0034 0.0000 Y -0.0002 0.0000 0.0049 0.0000 0.0001 0.0000 Z 0.0000 0.0044 0.0000 -0.0032 0.0000 -0.0010 AT. 12 AL X 0.0058 0.0000 0.0096 0.0000 0.0034 0.0000 Y 0.0002 0.0000 0.0049 0.0000 0.0001 0.0000 Z 0.0000 0.0044 0.0000 0.0032 0.0000 -0.0010 AT. 13 SI X 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0000 Y 0.0000 0.0000 0.0227 0.0000 -0.0199 0.0000 Z -0.0183 -0.0229 0.0000 0.0000 0.0000 0.0107 AT. 14 SI X 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 Y 0.0000 0.0000 0.0227 0.0000 -0.0199 0.0000 Z 0.0183 -0.0229 0.0000 0.0000 0.0000 0.0107 AT. 15 SI X -0.0116 0.0000 0.0117 0.0000 -0.0043 0.0000 Y 0.0090 0.0000 -0.0082 0.0000 -0.0031 0.0000 Z 0.0000 0.0106 0.0000 0.0139 0.0000 0.0168 AT. 16 SI X 0.0116 0.0000 0.0117 0.0000 -0.0043 0.0000 Y -0.0090 0.0000 -0.0082 0.0000 -0.0031 0.0000 Z 0.0000 0.0106 0.0000 -0.0139 0.0000 0.0168 AT. 17 SI X 0.0116 0.0000 -0.0117 0.0000 0.0043 0.0000 Y 0.0090 0.0000 -0.0082 0.0000 -0.0031 0.0000 Z 0.0000 0.0106 0.0000 -0.0139 0.0000 0.0168 AT. 18 SI X -0.0116 0.0000 -0.0117 0.0000 0.0043 0.0000 Y -0.0090 0.0000 -0.0082 0.0000 -0.0031 0.0000 Z 0.0000 0.0106 0.0000 0.0139 0.0000 0.0168 AT. 19 SI X -0.0052 0.0000 -0.0120 0.0000 -0.0118 0.0000 Y -0.0145 0.0000 -0.0065 0.0000 0.0014 0.0000 Z 0.0000 -0.0061 0.0000 -0.0004 0.0000 -0.0143 AT. 20 SI X 0.0052 0.0000 -0.0120 0.0000 -0.0118 0.0000 Y 0.0145 0.0000 -0.0065 0.0000 0.0014 0.0000 Z 0.0000 -0.0061 0.0000 0.0004 0.0000 -0.0143 AT. 21 SI X 0.0052 0.0000 0.0120 0.0000 0.0118 0.0000 Y -0.0145 0.0000 -0.0065 0.0000 0.0014 0.0000 Z 0.0000 -0.0061 0.0000 0.0004 0.0000 -0.0143 AT. 22 SI X -0.0052 0.0000 0.0120 0.0000 0.0118 0.0000 Y 0.0145 0.0000 -0.0065 0.0000 0.0014 0.0000 Z 0.0000 -0.0061 0.0000 -0.0004 0.0000 -0.0143 AT. 23 O X 0.0008 -0.0087 -0.0039 0.0259 -0.0008 -0.0177 Y 0.0206 -0.0019 -0.0049 0.0160 -0.0016 -0.0093 Z -0.0106 0.0035 0.0113 -0.0011 -0.0012 0.0077 AT. 24 O X -0.0008 0.0087 -0.0039 0.0259 -0.0008 0.0177 Y -0.0206 0.0019 -0.0049 0.0160 -0.0016 0.0093 Z -0.0106 0.0035 -0.0113 0.0011 0.0012 0.0077 AT. 25 O X -0.0008 0.0087 0.0039 0.0259 0.0008 0.0177 Y 0.0206 -0.0019 -0.0049 -0.0160 -0.0016 -0.0093 Z -0.0106 0.0035 0.0113 0.0011 -0.0012 0.0077 AT. 26 O X 0.0008 -0.0087 0.0039 0.0259 0.0008 -0.0177 Y -0.0206 0.0019 -0.0049 -0.0160 -0.0016 0.0093 Z -0.0106 0.0035 -0.0113 -0.0011 0.0012 0.0077 AT. 27 O X -0.0008 -0.0087 -0.0039 -0.0259 -0.0008 -0.0177 Y -0.0206 -0.0019 -0.0049 -0.0160 -0.0016 -0.0093 Z 0.0106 0.0035 0.0113 0.0011 -0.0012 0.0077 AT. 28 O X 0.0008 0.0087 -0.0039 -0.0259 -0.0008 0.0177 Y 0.0206 0.0019 -0.0049 -0.0160 -0.0016 0.0093 Z 0.0106 0.0035 -0.0113 -0.0011 0.0012 0.0077 AT. 29 O X 0.0008 0.0087 0.0039 -0.0259 0.0008 0.0177 Y -0.0206 -0.0019 -0.0049 0.0160 -0.0016 -0.0093 Z 0.0106 0.0035 0.0113 -0.0011 -0.0012 0.0077 AT. 30 O X -0.0008 -0.0087 0.0039 -0.0259 0.0008 -0.0177 Y 0.0206 0.0019 -0.0049 0.0160 -0.0016 0.0093 Z 0.0106 0.0035 -0.0113 0.0011 0.0012 0.0077 AT. 31 O X -0.0012 -0.0310 -0.0062 0.0025 -0.0292 0.0078 Y -0.0107 -0.0101 -0.0034 -0.0017 0.0161 0.0059 Z -0.0012 0.0142 0.0216 -0.0002 -0.0088 -0.0043 AT. 32 O X 0.0012 0.0310 -0.0062 0.0025 -0.0292 -0.0078 Y 0.0107 0.0101 -0.0034 -0.0017 0.0161 -0.0059 Z -0.0012 0.0142 -0.0216 0.0002 0.0088 -0.0043 AT. 33 O X 0.0012 0.0310 0.0062 0.0025 0.0292 -0.0078 Y -0.0107 -0.0101 -0.0034 0.0017 0.0161 0.0059 Z -0.0012 0.0142 0.0216 0.0002 -0.0088 -0.0043 AT. 34 O X -0.0012 -0.0310 0.0062 0.0025 0.0292 0.0078 Y 0.0107 0.0101 -0.0034 0.0017 0.0161 -0.0059 Z -0.0012 0.0142 -0.0216 -0.0002 0.0088 -0.0043 AT. 35 O X 0.0012 -0.0310 -0.0062 -0.0025 -0.0292 0.0078 Y 0.0107 -0.0101 -0.0034 0.0017 0.0161 0.0059 Z 0.0012 0.0142 0.0216 0.0002 -0.0088 -0.0043 AT. 36 O X -0.0012 0.0310 -0.0062 -0.0025 -0.0292 -0.0078 Y -0.0107 0.0101 -0.0034 0.0017 0.0161 -0.0059 Z 0.0012 0.0142 -0.0216 -0.0002 0.0088 -0.0043 AT. 37 O X -0.0012 0.0310 0.0062 -0.0025 0.0292 -0.0078 Y 0.0107 -0.0101 -0.0034 -0.0017 0.0161 0.0059 Z 0.0012 0.0142 0.0216 -0.0002 -0.0088 -0.0043 AT. 38 O X 0.0012 -0.0310 0.0062 -0.0025 0.0292 0.0078 Y -0.0107 0.0101 -0.0034 -0.0017 0.0161 -0.0059 Z 0.0012 0.0142 -0.0216 0.0002 0.0088 -0.0043 AT. 39 O X -0.0051 -0.0056 -0.0102 -0.0048 -0.0059 -0.0044 Y 0.0115 0.0036 0.0037 0.0168 0.0091 -0.0185 Z 0.0076 -0.0013 0.0060 -0.0013 0.0047 -0.0048 AT. 40 O X 0.0051 0.0056 -0.0102 -0.0048 -0.0059 0.0044 Y -0.0115 -0.0036 0.0037 0.0168 0.0091 0.0185 Z 0.0076 -0.0013 -0.0060 0.0013 -0.0047 -0.0048 AT. 41 O X 0.0051 0.0056 0.0102 -0.0048 0.0059 0.0044 Y 0.0115 0.0036 0.0037 -0.0168 0.0091 -0.0185 Z 0.0076 -0.0013 0.0060 0.0013 0.0047 -0.0048 AT. 42 O X -0.0051 -0.0056 0.0102 -0.0048 0.0059 -0.0044 Y -0.0115 -0.0036 0.0037 -0.0168 0.0091 0.0185 Z 0.0076 -0.0013 -0.0060 -0.0013 -0.0047 -0.0048 AT. 43 O X 0.0051 -0.0056 -0.0102 0.0048 -0.0059 -0.0044 Y -0.0115 0.0036 0.0037 -0.0168 0.0091 -0.0185 Z -0.0076 -0.0013 0.0060 0.0013 0.0047 -0.0048 AT. 44 O X -0.0051 0.0056 -0.0102 0.0048 -0.0059 0.0044 Y 0.0115 -0.0036 0.0037 -0.0168 0.0091 0.0185 Z -0.0076 -0.0013 -0.0060 -0.0013 -0.0047 -0.0048 AT. 45 O X -0.0051 0.0056 0.0102 0.0048 0.0059 0.0044 Y -0.0115 0.0036 0.0037 0.0168 0.0091 -0.0185 Z -0.0076 -0.0013 0.0060 -0.0013 0.0047 -0.0048 AT. 46 O X 0.0051 -0.0056 0.0102 0.0048 0.0059 -0.0044 Y 0.0115 -0.0036 0.0037 0.0168 0.0091 0.0185 Z -0.0076 -0.0013 -0.0060 0.0013 -0.0047 -0.0048 AT. 47 O X -0.0069 0.0000 -0.0107 0.0000 -0.0035 0.0000 Y 0.0056 0.0000 -0.0019 0.0000 -0.0136 0.0000 Z 0.0000 -0.0054 0.0000 0.0000 0.0000 0.0118 AT. 48 O X 0.0069 0.0000 -0.0107 0.0000 -0.0035 0.0000 Y -0.0056 0.0000 -0.0019 0.0000 -0.0136 0.0000 Z 0.0000 -0.0054 0.0000 0.0000 0.0000 0.0118 AT. 49 O X 0.0069 0.0000 0.0107 0.0000 0.0035 0.0000 Y 0.0056 0.0000 -0.0019 0.0000 -0.0136 0.0000 Z 0.0000 -0.0054 0.0000 0.0000 0.0000 0.0118 AT. 50 O X -0.0069 0.0000 0.0107 0.0000 0.0035 0.0000 Y -0.0056 0.0000 -0.0019 0.0000 -0.0136 0.0000 Z 0.0000 -0.0054 0.0000 0.0000 0.0000 0.0118 AT. 51 O X 0.0022 0.0000 0.0007 0.0000 0.0013 0.0000 Y 0.0174 0.0000 -0.0087 0.0000 0.0041 0.0000 Z 0.0000 -0.0079 0.0000 -0.0222 0.0000 -0.0189 AT. 52 O X -0.0022 0.0000 0.0007 0.0000 0.0013 0.0000 Y -0.0174 0.0000 -0.0087 0.0000 0.0041 0.0000 Z 0.0000 -0.0079 0.0000 0.0222 0.0000 -0.0189 AT. 53 O X -0.0022 0.0000 -0.0007 0.0000 -0.0013 0.0000 Y 0.0174 0.0000 -0.0087 0.0000 0.0041 0.0000 Z 0.0000 -0.0079 0.0000 0.0222 0.0000 -0.0189 AT. 54 O X 0.0022 0.0000 -0.0007 0.0000 -0.0013 0.0000 Y -0.0174 0.0000 -0.0087 0.0000 0.0041 0.0000 Z 0.0000 -0.0079 0.0000 -0.0222 0.0000 -0.0189 AT. 55 O X -0.0020 0.0000 -0.0035 0.0000 0.0076 0.0000 Y -0.0055 0.0000 -0.0064 0.0000 -0.0041 0.0000 Z 0.0000 -0.0050 0.0000 -0.0166 0.0000 0.0063 AT. 56 O X 0.0020 0.0000 -0.0035 0.0000 0.0076 0.0000 Y 0.0055 0.0000 -0.0064 0.0000 -0.0041 0.0000 Z 0.0000 -0.0050 0.0000 0.0166 0.0000 0.0063 AT. 57 O X 0.0020 0.0000 0.0035 0.0000 -0.0076 0.0000 Y -0.0055 0.0000 -0.0064 0.0000 -0.0041 0.0000 Z 0.0000 -0.0050 0.0000 0.0166 0.0000 0.0063 AT. 58 O X -0.0020 0.0000 0.0035 0.0000 -0.0076 0.0000 Y 0.0055 0.0000 -0.0064 0.0000 -0.0041 0.0000 Z 0.0000 -0.0050 0.0000 -0.0166 0.0000 0.0063 FREQ(CM**-1) 532.77 541.20 556.13 562.22 571.19 571.72 AT. 1 MG X 0.0019 -0.0066 0.0000 -0.0027 -0.0041 0.0000 Y 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0021 Z 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0008 AT. 2 MG X 0.0019 0.0066 0.0000 0.0027 -0.0041 0.0000 Y 0.0000 0.0000 0.0010 0.0000 0.0000 0.0021 Z 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0008 AT. 3 MG X 0.0019 -0.0066 0.0000 0.0027 -0.0041 0.0000 Y 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0021 Z 0.0000 0.0000 0.0071 0.0000 0.0000 0.0008 AT. 4 MG X 0.0019 0.0066 0.0000 -0.0027 -0.0041 0.0000 Y 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0021 Z 0.0000 0.0000 0.0071 0.0000 0.0000 0.0008 AT. 5 AL X -0.0154 0.0000 0.0000 0.0000 0.0003 0.0000 Y -0.0075 0.0000 0.0000 0.0000 -0.0114 0.0000 Z 0.0000 0.0003 -0.0009 0.0050 0.0000 -0.0013 AT. 6 AL X -0.0154 0.0000 0.0000 0.0000 0.0003 0.0000 Y 0.0075 0.0000 0.0000 0.0000 0.0114 0.0000 Z 0.0000 -0.0003 -0.0009 -0.0050 0.0000 -0.0013 AT. 7 AL X -0.0154 0.0000 0.0000 0.0000 0.0003 0.0000 Y -0.0075 0.0000 0.0000 0.0000 -0.0114 0.0000 Z 0.0000 0.0003 0.0009 -0.0050 0.0000 -0.0013 AT. 8 AL X -0.0154 0.0000 0.0000 0.0000 0.0003 0.0000 Y 0.0075 0.0000 0.0000 0.0000 0.0114 0.0000 Z 0.0000 -0.0003 0.0009 0.0050 0.0000 -0.0013 AT. 9 AL X 0.0131 0.0000 -0.0065 -0.0144 -0.0052 0.0000 Y -0.0141 0.0000 -0.0003 0.0198 -0.0162 0.0000 Z 0.0000 0.0038 0.0000 0.0000 0.0000 -0.0035 AT. 10 AL X 0.0131 0.0000 0.0065 0.0144 -0.0052 0.0000 Y -0.0141 0.0000 0.0003 -0.0198 -0.0162 0.0000 Z 0.0000 0.0038 0.0000 0.0000 0.0000 -0.0035 AT. 11 AL X 0.0131 0.0000 0.0065 -0.0144 -0.0052 0.0000 Y 0.0141 0.0000 -0.0003 -0.0198 0.0162 0.0000 Z 0.0000 -0.0038 0.0000 0.0000 0.0000 -0.0035 AT. 12 AL X 0.0131 0.0000 -0.0065 0.0144 -0.0052 0.0000 Y 0.0141 0.0000 0.0003 0.0198 0.0162 0.0000 Z 0.0000 -0.0038 0.0000 0.0000 0.0000 -0.0035 AT. 13 SI X -0.0038 0.0000 0.0000 0.0000 0.0126 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0066 AT. 14 SI X -0.0038 0.0000 0.0000 0.0000 0.0126 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0048 0.0000 0.0000 0.0066 AT. 15 SI X -0.0116 0.0000 0.0035 0.0098 -0.0067 0.0000 Y -0.0087 0.0000 0.0054 -0.0024 0.0174 0.0000 Z 0.0000 0.0136 0.0000 0.0000 0.0000 0.0144 AT. 16 SI X -0.0116 0.0000 -0.0035 -0.0098 -0.0067 0.0000 Y -0.0087 0.0000 -0.0054 0.0024 0.0174 0.0000 Z 0.0000 0.0136 0.0000 0.0000 0.0000 0.0144 AT. 17 SI X -0.0116 0.0000 -0.0035 0.0098 -0.0067 0.0000 Y 0.0087 0.0000 0.0054 0.0024 -0.0174 0.0000 Z 0.0000 -0.0136 0.0000 0.0000 0.0000 0.0144 AT. 18 SI X -0.0116 0.0000 0.0035 -0.0098 -0.0067 0.0000 Y 0.0087 0.0000 -0.0054 -0.0024 -0.0174 0.0000 Z 0.0000 -0.0136 0.0000 0.0000 0.0000 0.0144 AT. 19 SI X 0.0042 0.0000 0.0089 0.0014 0.0174 0.0000 Y 0.0020 0.0000 0.0009 0.0017 -0.0025 0.0000 Z 0.0000 0.0107 0.0000 0.0000 0.0000 -0.0137 AT. 20 SI X 0.0042 0.0000 -0.0089 -0.0014 0.0174 0.0000 Y 0.0020 0.0000 -0.0009 -0.0017 -0.0025 0.0000 Z 0.0000 0.0107 0.0000 0.0000 0.0000 -0.0137 AT. 21 SI X 0.0042 0.0000 -0.0089 0.0014 0.0174 0.0000 Y -0.0020 0.0000 0.0009 -0.0017 0.0025 0.0000 Z 0.0000 -0.0107 0.0000 0.0000 0.0000 -0.0137 AT. 22 SI X 0.0042 0.0000 0.0089 -0.0014 0.0174 0.0000 Y -0.0020 0.0000 -0.0009 0.0017 0.0025 0.0000 Z 0.0000 -0.0107 0.0000 0.0000 0.0000 -0.0137 AT. 23 O X -0.0048 0.0205 -0.0020 0.0094 0.0022 0.0056 Y -0.0178 0.0122 -0.0097 0.0242 0.0033 0.0224 Z 0.0176 -0.0055 0.0031 -0.0125 0.0048 0.0019 AT. 24 O X -0.0048 -0.0205 0.0020 -0.0094 0.0022 -0.0056 Y -0.0178 -0.0122 0.0097 -0.0242 0.0033 -0.0224 Z -0.0176 -0.0055 0.0031 -0.0125 -0.0048 0.0019 AT. 25 O X -0.0048 0.0205 0.0020 0.0094 0.0022 -0.0056 Y 0.0178 -0.0122 -0.0097 -0.0242 -0.0033 0.0224 Z -0.0176 0.0055 0.0031 0.0125 -0.0048 0.0019 AT. 26 O X -0.0048 -0.0205 -0.0020 -0.0094 0.0022 0.0056 Y 0.0178 0.0122 0.0097 0.0242 -0.0033 -0.0224 Z 0.0176 0.0055 0.0031 0.0125 0.0048 0.0019 AT. 27 O X -0.0048 0.0205 0.0020 -0.0094 0.0022 0.0056 Y -0.0178 0.0122 0.0097 -0.0242 0.0033 0.0224 Z 0.0176 -0.0055 -0.0031 0.0125 0.0048 0.0019 AT. 28 O X -0.0048 -0.0205 -0.0020 0.0094 0.0022 -0.0056 Y -0.0178 -0.0122 -0.0097 0.0242 0.0033 -0.0224 Z -0.0176 -0.0055 -0.0031 0.0125 -0.0048 0.0019 AT. 29 O X -0.0048 0.0205 -0.0020 -0.0094 0.0022 -0.0056 Y 0.0178 -0.0122 0.0097 0.0242 -0.0033 0.0224 Z -0.0176 0.0055 -0.0031 -0.0125 -0.0048 0.0019 AT. 30 O X -0.0048 -0.0205 0.0020 0.0094 0.0022 0.0056 Y 0.0178 0.0122 -0.0097 -0.0242 -0.0033 -0.0224 Z 0.0176 0.0055 -0.0031 -0.0125 0.0048 0.0019 AT. 31 O X -0.0040 0.0036 -0.0276 -0.0016 -0.0049 0.0040 Y -0.0003 -0.0032 -0.0065 0.0002 0.0057 0.0040 Z 0.0029 -0.0005 0.0157 -0.0051 0.0092 -0.0020 AT. 32 O X -0.0040 -0.0036 0.0276 0.0016 -0.0049 -0.0040 Y -0.0003 0.0032 0.0065 -0.0002 0.0057 -0.0040 Z -0.0029 -0.0005 0.0157 -0.0051 -0.0092 -0.0020 AT. 33 O X -0.0040 0.0036 0.0276 -0.0016 -0.0049 -0.0040 Y 0.0003 0.0032 -0.0065 -0.0002 -0.0057 0.0040 Z -0.0029 0.0005 0.0157 0.0051 -0.0092 -0.0020 AT. 34 O X -0.0040 -0.0036 -0.0276 0.0016 -0.0049 0.0040 Y 0.0003 -0.0032 0.0065 0.0002 -0.0057 -0.0040 Z 0.0029 0.0005 0.0157 0.0051 0.0092 -0.0020 AT. 35 O X -0.0040 0.0036 0.0276 0.0016 -0.0049 0.0040 Y -0.0003 -0.0032 0.0065 -0.0002 0.0057 0.0040 Z 0.0029 -0.0005 -0.0157 0.0051 0.0092 -0.0020 AT. 36 O X -0.0040 -0.0036 -0.0276 -0.0016 -0.0049 -0.0040 Y -0.0003 0.0032 -0.0065 0.0002 0.0057 -0.0040 Z -0.0029 -0.0005 -0.0157 0.0051 -0.0092 -0.0020 AT. 37 O X -0.0040 0.0036 -0.0276 0.0016 -0.0049 -0.0040 Y 0.0003 0.0032 0.0065 0.0002 -0.0057 0.0040 Z -0.0029 0.0005 -0.0157 -0.0051 -0.0092 -0.0020 AT. 38 O X -0.0040 -0.0036 0.0276 -0.0016 -0.0049 0.0040 Y 0.0003 -0.0032 -0.0065 -0.0002 -0.0057 -0.0040 Z 0.0029 0.0005 -0.0157 -0.0051 0.0092 -0.0020 AT. 39 O X 0.0074 0.0001 -0.0109 0.0060 -0.0047 -0.0201 Y -0.0089 -0.0188 0.0102 -0.0064 0.0127 0.0152 Z -0.0095 -0.0042 0.0059 -0.0003 0.0095 0.0000 AT. 40 O X 0.0074 -0.0001 0.0109 -0.0060 -0.0047 0.0201 Y -0.0089 0.0188 -0.0102 0.0064 0.0127 -0.0152 Z 0.0095 -0.0042 0.0059 -0.0003 -0.0095 0.0000 AT. 41 O X 0.0074 0.0001 0.0109 0.0060 -0.0047 0.0201 Y 0.0089 0.0188 0.0102 0.0064 -0.0127 0.0152 Z 0.0095 0.0042 0.0059 0.0003 -0.0095 0.0000 AT. 42 O X 0.0074 -0.0001 -0.0109 -0.0060 -0.0047 -0.0201 Y 0.0089 -0.0188 -0.0102 -0.0064 -0.0127 -0.0152 Z -0.0095 0.0042 0.0059 0.0003 0.0095 0.0000 AT. 43 O X 0.0074 0.0001 0.0109 -0.0060 -0.0047 -0.0201 Y -0.0089 -0.0188 -0.0102 0.0064 0.0127 0.0152 Z -0.0095 -0.0042 -0.0059 0.0003 0.0095 0.0000 AT. 44 O X 0.0074 -0.0001 -0.0109 0.0060 -0.0047 0.0201 Y -0.0089 0.0188 0.0102 -0.0064 0.0127 -0.0152 Z 0.0095 -0.0042 -0.0059 0.0003 -0.0095 0.0000 AT. 45 O X 0.0074 0.0001 -0.0109 -0.0060 -0.0047 0.0201 Y 0.0089 0.0188 -0.0102 -0.0064 -0.0127 0.0152 Z 0.0095 0.0042 -0.0059 -0.0003 -0.0095 0.0000 AT. 46 O X 0.0074 -0.0001 0.0109 0.0060 -0.0047 -0.0201 Y 0.0089 -0.0188 0.0102 0.0064 -0.0127 -0.0152 Z -0.0095 0.0042 -0.0059 -0.0003 0.0095 0.0000 AT. 47 O X 0.0072 0.0000 0.0046 0.0024 0.0066 0.0000 Y 0.0025 0.0000 0.0083 0.0040 0.0115 0.0000 Z 0.0000 -0.0106 0.0000 0.0000 0.0000 0.0078 AT. 48 O X 0.0072 0.0000 -0.0046 -0.0024 0.0066 0.0000 Y 0.0025 0.0000 -0.0083 -0.0040 0.0115 0.0000 Z 0.0000 -0.0106 0.0000 0.0000 0.0000 0.0078 AT. 49 O X 0.0072 0.0000 -0.0046 0.0024 0.0066 0.0000 Y -0.0025 0.0000 0.0083 -0.0040 -0.0115 0.0000 Z 0.0000 0.0106 0.0000 0.0000 0.0000 0.0078 AT. 50 O X 0.0072 0.0000 0.0046 -0.0024 0.0066 0.0000 Y -0.0025 0.0000 -0.0083 0.0040 -0.0115 0.0000 Z 0.0000 0.0106 0.0000 0.0000 0.0000 0.0078 AT. 51 O X 0.0095 0.0000 -0.0032 -0.0089 -0.0059 0.0000 Y 0.0047 0.0000 -0.0019 -0.0095 0.0062 0.0000 Z 0.0000 -0.0188 0.0000 0.0000 0.0000 0.0002 AT. 52 O X 0.0095 0.0000 0.0032 0.0089 -0.0059 0.0000 Y 0.0047 0.0000 0.0019 0.0095 0.0062 0.0000 Z 0.0000 -0.0188 0.0000 0.0000 0.0000 0.0002 AT. 53 O X 0.0095 0.0000 0.0032 -0.0089 -0.0059 0.0000 Y -0.0047 0.0000 -0.0019 0.0095 -0.0062 0.0000 Z 0.0000 0.0188 0.0000 0.0000 0.0000 0.0002 AT. 54 O X 0.0095 0.0000 -0.0032 0.0089 -0.0059 0.0000 Y -0.0047 0.0000 0.0019 -0.0095 -0.0062 0.0000 Z 0.0000 0.0188 0.0000 0.0000 0.0000 0.0002 AT. 55 O X 0.0035 0.0000 -0.0067 -0.0057 -0.0013 0.0000 Y -0.0026 0.0000 0.0042 0.0002 0.0105 0.0000 Z 0.0000 -0.0204 0.0000 0.0000 0.0000 -0.0077 AT. 56 O X 0.0035 0.0000 0.0067 0.0057 -0.0013 0.0000 Y -0.0026 0.0000 -0.0042 -0.0002 0.0105 0.0000 Z 0.0000 -0.0204 0.0000 0.0000 0.0000 -0.0077 AT. 57 O X 0.0035 0.0000 0.0067 -0.0057 -0.0013 0.0000 Y 0.0026 0.0000 0.0042 -0.0002 -0.0105 0.0000 Z 0.0000 0.0204 0.0000 0.0000 0.0000 -0.0077 AT. 58 O X 0.0035 0.0000 -0.0067 0.0057 -0.0013 0.0000 Y 0.0026 0.0000 -0.0042 0.0002 -0.0105 0.0000 Z 0.0000 0.0204 0.0000 0.0000 0.0000 -0.0077 FREQ(CM**-1) 573.61 576.37 581.02 585.92 601.12 602.67 AT. 1 MG X 0.0000 0.0037 0.0000 0.0045 0.0000 0.0000 Y -0.0006 0.0000 -0.0029 0.0000 -0.0003 0.0042 Z -0.0012 0.0000 -0.0008 0.0000 0.0036 -0.0016 AT. 2 MG X 0.0000 -0.0037 0.0000 -0.0045 0.0000 0.0000 Y 0.0006 0.0000 -0.0029 0.0000 -0.0003 -0.0042 Z -0.0012 0.0000 0.0008 0.0000 -0.0036 -0.0016 AT. 3 MG X 0.0000 0.0037 0.0000 -0.0045 0.0000 0.0000 Y 0.0006 0.0000 -0.0029 0.0000 -0.0003 -0.0042 Z 0.0012 0.0000 -0.0008 0.0000 0.0036 0.0016 AT. 4 MG X 0.0000 -0.0037 0.0000 0.0045 0.0000 0.0000 Y -0.0006 0.0000 -0.0029 0.0000 -0.0003 0.0042 Z 0.0012 0.0000 0.0008 0.0000 -0.0036 0.0016 AT. 5 AL X 0.0000 0.0000 -0.0100 0.0000 0.0126 0.0000 Y 0.0000 0.0000 0.0077 0.0000 0.0082 0.0000 Z 0.0005 0.0032 0.0000 0.0005 0.0000 0.0095 AT. 6 AL X 0.0000 0.0000 0.0100 0.0000 -0.0126 0.0000 Y 0.0000 0.0000 0.0077 0.0000 0.0082 0.0000 Z 0.0005 -0.0032 0.0000 -0.0005 0.0000 0.0095 AT. 7 AL X 0.0000 0.0000 -0.0100 0.0000 0.0126 0.0000 Y 0.0000 0.0000 0.0077 0.0000 0.0082 0.0000 Z -0.0005 0.0032 0.0000 -0.0005 0.0000 -0.0095 AT. 8 AL X 0.0000 0.0000 0.0100 0.0000 -0.0126 0.0000 Y 0.0000 0.0000 0.0077 0.0000 0.0082 0.0000 Z -0.0005 -0.0032 0.0000 0.0005 0.0000 -0.0095 AT. 9 AL X -0.0041 0.0000 -0.0141 0.0013 0.0008 -0.0022 Y -0.0002 0.0000 0.0113 -0.0038 0.0209 0.0250 Z 0.0000 -0.0123 0.0000 0.0000 0.0000 0.0000 AT. 10 AL X 0.0041 0.0000 -0.0141 -0.0013 0.0008 0.0022 Y 0.0002 0.0000 0.0113 0.0038 0.0209 -0.0250 Z 0.0000 -0.0123 0.0000 0.0000 0.0000 0.0000 AT. 11 AL X 0.0041 0.0000 0.0141 0.0013 -0.0008 0.0022 Y -0.0002 0.0000 0.0113 0.0038 0.0209 0.0250 Z 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 AT. 12 AL X -0.0041 0.0000 0.0141 -0.0013 -0.0008 -0.0022 Y 0.0002 0.0000 0.0113 -0.0038 0.0209 -0.0250 Z 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 -0.0162 0.0000 -0.0149 0.0000 Z 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0228 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 -0.0162 0.0000 -0.0149 0.0000 Z -0.0042 0.0000 0.0000 0.0000 0.0000 0.0228 AT. 15 SI X 0.0141 0.0000 0.0128 0.0041 -0.0080 -0.0020 Y 0.0138 0.0000 0.0125 0.0046 -0.0141 0.0009 Z 0.0000 0.0075 0.0000 0.0000 0.0000 0.0000 AT. 16 SI X -0.0141 0.0000 0.0128 -0.0041 -0.0080 0.0020 Y -0.0138 0.0000 0.0125 -0.0046 -0.0141 -0.0009 Z 0.0000 0.0075 0.0000 0.0000 0.0000 0.0000 AT. 17 SI X -0.0141 0.0000 -0.0128 0.0041 0.0080 0.0020 Y 0.0138 0.0000 0.0125 -0.0046 -0.0141 0.0009 Z 0.0000 -0.0075 0.0000 0.0000 0.0000 0.0000 AT. 18 SI X 0.0141 0.0000 -0.0128 -0.0041 0.0080 -0.0020 Y -0.0138 0.0000 0.0125 0.0046 -0.0141 -0.0009 Z 0.0000 -0.0075 0.0000 0.0000 0.0000 0.0000 AT. 19 SI X -0.0071 0.0000 0.0055 0.0120 0.0034 -0.0038 Y 0.0017 0.0000 -0.0114 -0.0061 -0.0023 -0.0014 Z 0.0000 0.0125 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X 0.0071 0.0000 0.0055 -0.0120 0.0034 0.0038 Y -0.0017 0.0000 -0.0114 0.0061 -0.0023 0.0014 Z 0.0000 0.0125 0.0000 0.0000 0.0000 0.0000 AT. 21 SI X 0.0071 0.0000 -0.0055 0.0120 -0.0034 0.0038 Y 0.0017 0.0000 -0.0114 0.0061 -0.0023 -0.0014 Z 0.0000 -0.0125 0.0000 0.0000 0.0000 0.0000 AT. 22 SI X -0.0071 0.0000 -0.0055 -0.0120 -0.0034 -0.0038 Y -0.0017 0.0000 -0.0114 -0.0061 -0.0023 0.0014 Z 0.0000 -0.0125 0.0000 0.0000 0.0000 0.0000 AT. 23 O X 0.0036 -0.0016 -0.0080 -0.0015 -0.0077 -0.0104 Y -0.0003 -0.0168 -0.0073 -0.0039 -0.0075 -0.0147 Z 0.0112 0.0003 0.0098 -0.0012 -0.0006 0.0073 AT. 24 O X -0.0036 0.0016 -0.0080 0.0015 -0.0077 0.0104 Y 0.0003 0.0168 -0.0073 0.0039 -0.0075 0.0147 Z 0.0112 0.0003 -0.0098 -0.0012 0.0006 0.0073 AT. 25 O X -0.0036 -0.0016 0.0080 -0.0015 0.0077 0.0104 Y -0.0003 0.0168 -0.0073 0.0039 -0.0075 -0.0147 Z 0.0112 -0.0003 0.0098 0.0012 -0.0006 0.0073 AT. 26 O X 0.0036 0.0016 0.0080 0.0015 0.0077 -0.0104 Y 0.0003 -0.0168 -0.0073 -0.0039 -0.0075 0.0147 Z 0.0112 -0.0003 -0.0098 0.0012 0.0006 0.0073 AT. 27 O X -0.0036 -0.0016 -0.0080 0.0015 -0.0077 0.0104 Y 0.0003 -0.0168 -0.0073 0.0039 -0.0075 0.0147 Z -0.0112 0.0003 0.0098 0.0012 -0.0006 -0.0073 AT. 28 O X 0.0036 0.0016 -0.0080 -0.0015 -0.0077 -0.0104 Y -0.0003 0.0168 -0.0073 -0.0039 -0.0075 -0.0147 Z -0.0112 0.0003 -0.0098 0.0012 0.0006 -0.0073 AT. 29 O X 0.0036 -0.0016 0.0080 0.0015 0.0077 -0.0104 Y 0.0003 0.0168 -0.0073 -0.0039 -0.0075 0.0147 Z -0.0112 -0.0003 0.0098 -0.0012 -0.0006 -0.0073 AT. 30 O X -0.0036 0.0016 0.0080 -0.0015 0.0077 0.0104 Y -0.0003 -0.0168 -0.0073 0.0039 -0.0075 -0.0147 Z -0.0112 -0.0003 -0.0098 -0.0012 0.0006 -0.0073 AT. 31 O X 0.0128 0.0272 -0.0019 0.0305 0.0119 0.0047 Y 0.0049 -0.0010 0.0022 -0.0020 -0.0063 -0.0124 Z -0.0087 -0.0077 -0.0112 -0.0126 -0.0069 -0.0071 AT. 32 O X -0.0128 -0.0272 -0.0019 -0.0305 0.0119 -0.0047 Y -0.0049 0.0010 0.0022 0.0020 -0.0063 0.0124 Z -0.0087 -0.0077 0.0112 -0.0126 0.0069 -0.0071 AT. 33 O X -0.0128 0.0272 0.0019 0.0305 -0.0119 -0.0047 Y 0.0049 0.0010 0.0022 0.0020 -0.0063 -0.0124 Z -0.0087 0.0077 -0.0112 0.0126 -0.0069 -0.0071 AT. 34 O X 0.0128 -0.0272 0.0019 -0.0305 -0.0119 0.0047 Y -0.0049 -0.0010 0.0022 -0.0020 -0.0063 0.0124 Z -0.0087 0.0077 0.0112 0.0126 0.0069 -0.0071 AT. 35 O X -0.0128 0.0272 -0.0019 -0.0305 0.0119 -0.0047 Y -0.0049 -0.0010 0.0022 0.0020 -0.0063 0.0124 Z 0.0087 -0.0077 -0.0112 0.0126 -0.0069 0.0071 AT. 36 O X 0.0128 -0.0272 -0.0019 0.0305 0.0119 0.0047 Y 0.0049 0.0010 0.0022 -0.0020 -0.0063 -0.0124 Z 0.0087 -0.0077 0.0112 0.0126 0.0069 0.0071 AT. 37 O X 0.0128 0.0272 0.0019 -0.0305 -0.0119 0.0047 Y -0.0049 0.0010 0.0022 -0.0020 -0.0063 0.0124 Z 0.0087 0.0077 -0.0112 -0.0126 -0.0069 0.0071 AT. 38 O X -0.0128 -0.0272 0.0019 0.0305 -0.0119 -0.0047 Y 0.0049 -0.0010 0.0022 0.0020 -0.0063 -0.0124 Z 0.0087 0.0077 0.0112 -0.0126 0.0069 0.0071 AT. 39 O X -0.0172 -0.0102 0.0035 0.0074 -0.0054 0.0038 Y 0.0196 0.0063 -0.0069 -0.0047 0.0142 -0.0012 Z 0.0041 -0.0027 -0.0129 -0.0094 0.0040 0.0004 AT. 40 O X 0.0172 0.0102 0.0035 -0.0074 -0.0054 -0.0038 Y -0.0196 -0.0063 -0.0069 0.0047 0.0142 0.0012 Z 0.0041 -0.0027 0.0129 -0.0094 -0.0040 0.0004 AT. 41 O X 0.0172 -0.0102 -0.0035 0.0074 0.0054 -0.0038 Y 0.0196 -0.0063 -0.0069 0.0047 0.0142 -0.0012 Z 0.0041 0.0027 -0.0129 0.0094 0.0040 0.0004 AT. 42 O X -0.0172 0.0102 -0.0035 -0.0074 0.0054 0.0038 Y -0.0196 0.0063 -0.0069 -0.0047 0.0142 0.0012 Z 0.0041 0.0027 0.0129 0.0094 -0.0040 0.0004 AT. 43 O X 0.0172 -0.0102 0.0035 -0.0074 -0.0054 -0.0038 Y -0.0196 0.0063 -0.0069 0.0047 0.0142 0.0012 Z -0.0041 -0.0027 -0.0129 0.0094 0.0040 -0.0004 AT. 44 O X -0.0172 0.0102 0.0035 0.0074 -0.0054 0.0038 Y 0.0196 -0.0063 -0.0069 -0.0047 0.0142 -0.0012 Z -0.0041 -0.0027 0.0129 0.0094 -0.0040 -0.0004 AT. 45 O X -0.0172 -0.0102 -0.0035 -0.0074 0.0054 0.0038 Y -0.0196 -0.0063 -0.0069 -0.0047 0.0142 0.0012 Z -0.0041 0.0027 -0.0129 -0.0094 0.0040 -0.0004 AT. 46 O X 0.0172 0.0102 -0.0035 0.0074 0.0054 -0.0038 Y 0.0196 0.0063 -0.0069 0.0047 0.0142 -0.0012 Z -0.0041 0.0027 0.0129 -0.0094 -0.0040 -0.0004 AT. 47 O X -0.0025 0.0000 -0.0022 0.0040 0.0048 -0.0059 Y -0.0091 0.0000 0.0044 0.0111 0.0016 0.0038 Z 0.0000 -0.0086 0.0000 0.0000 0.0000 0.0000 AT. 48 O X 0.0025 0.0000 -0.0022 -0.0040 0.0048 0.0059 Y 0.0091 0.0000 0.0044 -0.0111 0.0016 -0.0038 Z 0.0000 -0.0086 0.0000 0.0000 0.0000 0.0000 AT. 49 O X 0.0025 0.0000 0.0022 0.0040 -0.0048 0.0059 Y -0.0091 0.0000 0.0044 -0.0111 0.0016 0.0038 Z 0.0000 0.0086 0.0000 0.0000 0.0000 0.0000 AT. 50 O X -0.0025 0.0000 0.0022 -0.0040 -0.0048 -0.0059 Y 0.0091 0.0000 0.0044 0.0111 0.0016 -0.0038 Z 0.0000 0.0086 0.0000 0.0000 0.0000 0.0000 AT. 51 O X -0.0055 0.0000 -0.0103 0.0002 -0.0019 -0.0092 Y -0.0068 0.0000 -0.0019 -0.0014 0.0006 -0.0009 Z 0.0000 0.0020 0.0000 0.0000 0.0000 0.0000 AT. 52 O X 0.0055 0.0000 -0.0103 -0.0002 -0.0019 0.0092 Y 0.0068 0.0000 -0.0019 0.0014 0.0006 0.0009 Z 0.0000 0.0020 0.0000 0.0000 0.0000 0.0000 AT. 53 O X 0.0055 0.0000 0.0103 0.0002 0.0019 0.0092 Y -0.0068 0.0000 -0.0019 0.0014 0.0006 -0.0009 Z 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 AT. 54 O X -0.0055 0.0000 0.0103 -0.0002 0.0019 -0.0092 Y 0.0068 0.0000 -0.0019 -0.0014 0.0006 0.0009 Z 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 AT. 55 O X -0.0051 0.0000 -0.0052 -0.0078 0.0000 0.0023 Y 0.0081 0.0000 0.0053 0.0039 -0.0098 -0.0015 Z 0.0000 -0.0066 0.0000 0.0000 0.0000 0.0000 AT. 56 O X 0.0051 0.0000 -0.0052 0.0078 0.0000 -0.0023 Y -0.0081 0.0000 0.0053 -0.0039 -0.0098 0.0015 Z 0.0000 -0.0066 0.0000 0.0000 0.0000 0.0000 AT. 57 O X 0.0051 0.0000 0.0052 -0.0078 0.0000 -0.0023 Y 0.0081 0.0000 0.0053 -0.0039 -0.0098 -0.0015 Z 0.0000 0.0066 0.0000 0.0000 0.0000 0.0000 AT. 58 O X -0.0051 0.0000 0.0052 0.0078 0.0000 0.0023 Y -0.0081 0.0000 0.0053 0.0039 -0.0098 0.0015 Z 0.0000 0.0066 0.0000 0.0000 0.0000 0.0000 FREQ(CM**-1) 621.99 625.86 631.00 636.25 663.94 671.88 AT. 1 MG X -0.0001 0.0000 0.0000 0.0057 0.0000 -0.0023 Y 0.0000 -0.0014 -0.0013 0.0000 0.0019 0.0000 Z 0.0000 0.0018 0.0024 0.0000 0.0028 0.0000 AT. 2 MG X 0.0001 0.0000 0.0000 -0.0057 0.0000 -0.0023 Y 0.0000 0.0014 -0.0013 0.0000 0.0019 0.0000 Z 0.0000 0.0018 -0.0024 0.0000 -0.0028 0.0000 AT. 3 MG X -0.0001 0.0000 0.0000 -0.0057 0.0000 0.0023 Y 0.0000 -0.0014 0.0013 0.0000 -0.0019 0.0000 Z 0.0000 0.0018 -0.0024 0.0000 -0.0028 0.0000 AT. 4 MG X 0.0001 0.0000 0.0000 0.0057 0.0000 0.0023 Y 0.0000 0.0014 0.0013 0.0000 -0.0019 0.0000 Z 0.0000 0.0018 0.0024 0.0000 0.0028 0.0000 AT. 5 AL X 0.0000 0.0000 0.0081 0.0000 0.0150 -0.0220 Y 0.0000 0.0000 0.0011 0.0000 0.0168 -0.0078 Z 0.0011 -0.0004 0.0000 0.0176 0.0000 0.0000 AT. 6 AL X 0.0000 0.0000 -0.0081 0.0000 -0.0150 -0.0220 Y 0.0000 0.0000 0.0011 0.0000 0.0168 0.0078 Z -0.0011 -0.0004 0.0000 -0.0176 0.0000 0.0000 AT. 7 AL X 0.0000 0.0000 -0.0081 0.0000 -0.0150 0.0220 Y 0.0000 0.0000 -0.0011 0.0000 -0.0168 0.0078 Z 0.0011 -0.0004 0.0000 -0.0176 0.0000 0.0000 AT. 8 AL X 0.0000 0.0000 0.0081 0.0000 0.0150 0.0220 Y 0.0000 0.0000 -0.0011 0.0000 -0.0168 -0.0078 Z -0.0011 -0.0004 0.0000 0.0176 0.0000 0.0000 AT. 9 AL X 0.0000 0.0000 0.0000 -0.0130 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 Z -0.0135 -0.0307 0.0286 0.0000 -0.0084 -0.0035 AT. 10 AL X 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 Z -0.0135 -0.0307 -0.0286 0.0000 0.0084 0.0035 AT. 11 AL X 0.0000 0.0000 0.0000 -0.0130 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 Z 0.0135 -0.0307 0.0286 0.0000 -0.0084 0.0035 AT. 12 AL X 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 Z 0.0135 -0.0307 -0.0286 0.0000 0.0084 -0.0035 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 Y 0.0000 0.0000 -0.0255 0.0000 0.0077 0.0000 Z 0.0000 0.0250 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 Y 0.0000 0.0000 0.0255 0.0000 -0.0077 0.0000 Z 0.0000 0.0250 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0157 0.0000 0.0000 Z -0.0100 -0.0005 -0.0037 0.0000 -0.0166 0.0117 AT. 16 SI X 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0157 0.0000 0.0000 Z -0.0100 -0.0005 0.0037 0.0000 0.0166 -0.0117 AT. 17 SI X 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0157 0.0000 0.0000 Z 0.0100 -0.0005 -0.0037 0.0000 -0.0166 -0.0117 AT. 18 SI X 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0157 0.0000 0.0000 Z 0.0100 -0.0005 0.0037 0.0000 0.0166 0.0117 AT. 19 SI X 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0049 0.0000 0.0000 Z -0.0092 0.0013 0.0064 0.0000 0.0105 0.0165 AT. 20 SI X 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0049 0.0000 0.0000 Z -0.0092 0.0013 -0.0064 0.0000 -0.0105 -0.0165 AT. 21 SI X 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0049 0.0000 0.0000 Z 0.0092 0.0013 0.0064 0.0000 0.0105 -0.0165 AT. 22 SI X 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0049 0.0000 0.0000 Z 0.0092 0.0013 -0.0064 0.0000 -0.0105 0.0165 AT. 23 O X 0.0008 -0.0002 -0.0005 0.0054 -0.0023 0.0035 Y 0.0183 -0.0011 -0.0043 0.0001 -0.0177 -0.0126 Z 0.0034 -0.0011 -0.0016 0.0021 -0.0027 -0.0023 AT. 24 O X -0.0008 0.0002 -0.0005 -0.0054 -0.0023 0.0035 Y -0.0183 0.0011 -0.0043 -0.0001 -0.0177 -0.0126 Z 0.0034 -0.0011 0.0016 0.0021 0.0027 0.0023 AT. 25 O X 0.0008 0.0002 0.0005 0.0054 0.0023 0.0035 Y -0.0183 -0.0011 -0.0043 -0.0001 -0.0177 0.0126 Z -0.0034 -0.0011 -0.0016 -0.0021 -0.0027 0.0023 AT. 26 O X -0.0008 -0.0002 0.0005 -0.0054 0.0023 0.0035 Y 0.0183 0.0011 -0.0043 0.0001 -0.0177 0.0126 Z -0.0034 -0.0011 0.0016 -0.0021 0.0027 -0.0023 AT. 27 O X 0.0008 -0.0002 0.0005 -0.0054 0.0023 -0.0035 Y 0.0183 -0.0011 0.0043 -0.0001 0.0177 0.0126 Z 0.0034 -0.0011 0.0016 -0.0021 0.0027 0.0023 AT. 28 O X -0.0008 0.0002 0.0005 0.0054 0.0023 -0.0035 Y -0.0183 0.0011 0.0043 0.0001 0.0177 0.0126 Z 0.0034 -0.0011 -0.0016 -0.0021 -0.0027 -0.0023 AT. 29 O X 0.0008 0.0002 -0.0005 -0.0054 -0.0023 -0.0035 Y -0.0183 -0.0011 0.0043 0.0001 0.0177 -0.0126 Z -0.0034 -0.0011 0.0016 0.0021 0.0027 -0.0023 AT. 30 O X -0.0008 -0.0002 -0.0005 0.0054 -0.0023 -0.0035 Y 0.0183 0.0011 0.0043 -0.0001 0.0177 -0.0126 Z -0.0034 -0.0011 -0.0016 0.0021 -0.0027 0.0023 AT. 31 O X 0.0209 -0.0107 0.0085 0.0092 -0.0005 0.0034 Y 0.0033 0.0104 -0.0023 -0.0019 -0.0009 -0.0030 Z -0.0042 0.0137 -0.0160 -0.0048 0.0062 -0.0030 AT. 32 O X -0.0209 0.0107 0.0085 -0.0092 -0.0005 0.0034 Y -0.0033 -0.0104 -0.0023 0.0019 -0.0009 -0.0030 Z -0.0042 0.0137 0.0160 -0.0048 -0.0062 0.0030 AT. 33 O X 0.0209 0.0107 -0.0085 0.0092 0.0005 0.0034 Y -0.0033 0.0104 -0.0023 0.0019 -0.0009 0.0030 Z 0.0042 0.0137 -0.0160 0.0048 0.0062 0.0030 AT. 34 O X -0.0209 -0.0107 -0.0085 -0.0092 0.0005 0.0034 Y 0.0033 -0.0104 -0.0023 -0.0019 -0.0009 0.0030 Z 0.0042 0.0137 0.0160 0.0048 -0.0062 -0.0030 AT. 35 O X 0.0209 -0.0107 -0.0085 -0.0092 0.0005 -0.0034 Y 0.0033 0.0104 0.0023 0.0019 0.0009 0.0030 Z -0.0042 0.0137 0.0160 0.0048 -0.0062 0.0030 AT. 36 O X -0.0209 0.0107 -0.0085 0.0092 0.0005 -0.0034 Y -0.0033 -0.0104 0.0023 -0.0019 0.0009 0.0030 Z -0.0042 0.0137 -0.0160 0.0048 0.0062 -0.0030 AT. 37 O X 0.0209 0.0107 0.0085 -0.0092 -0.0005 -0.0034 Y -0.0033 0.0104 0.0023 -0.0019 0.0009 -0.0030 Z 0.0042 0.0137 0.0160 -0.0048 -0.0062 -0.0030 AT. 38 O X -0.0209 -0.0107 0.0085 0.0092 -0.0005 -0.0034 Y 0.0033 -0.0104 0.0023 0.0019 0.0009 -0.0030 Z 0.0042 0.0137 -0.0160 -0.0048 0.0062 0.0030 AT. 39 O X 0.0154 0.0037 -0.0044 -0.0074 -0.0117 0.0151 Y -0.0077 -0.0007 0.0056 0.0181 0.0043 -0.0066 Z 0.0029 -0.0002 -0.0013 0.0106 -0.0031 0.0015 AT. 40 O X -0.0154 -0.0037 -0.0044 0.0074 -0.0117 0.0151 Y 0.0077 0.0007 0.0056 -0.0181 0.0043 -0.0066 Z 0.0029 -0.0002 0.0013 0.0106 0.0031 -0.0015 AT. 41 O X 0.0154 -0.0037 0.0044 -0.0074 0.0117 0.0151 Y 0.0077 -0.0007 0.0056 -0.0181 0.0043 0.0066 Z -0.0029 -0.0002 -0.0013 -0.0106 -0.0031 -0.0015 AT. 42 O X -0.0154 0.0037 0.0044 0.0074 0.0117 0.0151 Y -0.0077 0.0007 0.0056 0.0181 0.0043 0.0066 Z -0.0029 -0.0002 0.0013 -0.0106 0.0031 0.0015 AT. 43 O X 0.0154 0.0037 0.0044 0.0074 0.0117 -0.0151 Y -0.0077 -0.0007 -0.0056 -0.0181 -0.0043 0.0066 Z 0.0029 -0.0002 0.0013 -0.0106 0.0031 -0.0015 AT. 44 O X -0.0154 -0.0037 0.0044 -0.0074 0.0117 -0.0151 Y 0.0077 0.0007 -0.0056 0.0181 -0.0043 0.0066 Z 0.0029 -0.0002 -0.0013 -0.0106 -0.0031 0.0015 AT. 45 O X 0.0154 -0.0037 -0.0044 0.0074 -0.0117 -0.0151 Y 0.0077 -0.0007 -0.0056 0.0181 -0.0043 -0.0066 Z -0.0029 -0.0002 0.0013 0.0106 0.0031 0.0015 AT. 46 O X -0.0154 0.0037 -0.0044 -0.0074 -0.0117 -0.0151 Y -0.0077 0.0007 -0.0056 -0.0181 -0.0043 -0.0066 Z -0.0029 -0.0002 -0.0013 0.0106 -0.0031 -0.0015 AT. 47 O X 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 Z 0.0073 -0.0007 0.0009 0.0000 -0.0061 -0.0059 AT. 48 O X 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 Z 0.0073 -0.0007 -0.0009 0.0000 0.0061 0.0059 AT. 49 O X 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 Z -0.0073 -0.0007 0.0009 0.0000 -0.0061 0.0059 AT. 50 O X 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 Z -0.0073 -0.0007 -0.0009 0.0000 0.0061 -0.0059 AT. 51 O X 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0068 0.0000 0.0000 Z 0.0059 0.0025 -0.0014 0.0000 0.0040 -0.0047 AT. 52 O X 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0000 Z 0.0059 0.0025 0.0014 0.0000 -0.0040 0.0047 AT. 53 O X 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0000 Z -0.0059 0.0025 -0.0014 0.0000 0.0040 0.0047 AT. 54 O X 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0068 0.0000 0.0000 Z -0.0059 0.0025 0.0014 0.0000 -0.0040 -0.0047 AT. 55 O X 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0123 0.0000 0.0000 Z 0.0079 0.0002 0.0013 0.0000 0.0024 -0.0083 AT. 56 O X 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 Z 0.0079 0.0002 -0.0013 0.0000 -0.0024 0.0083 AT. 57 O X 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 Z -0.0079 0.0002 0.0013 0.0000 0.0024 0.0083 AT. 58 O X 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0123 0.0000 0.0000 Z -0.0079 0.0002 -0.0013 0.0000 -0.0024 -0.0083 FREQ(CM**-1) 672.80 688.40 690.37 705.35 706.78 711.86 AT. 1 MG X 0.0000 -0.0013 0.0010 0.0000 0.0025 0.0016 Y -0.0023 0.0000 0.0000 0.0003 0.0000 0.0000 Z -0.0016 0.0000 0.0000 -0.0020 0.0000 0.0000 AT. 2 MG X 0.0000 0.0013 0.0010 0.0000 -0.0025 0.0016 Y -0.0023 0.0000 0.0000 -0.0003 0.0000 0.0000 Z 0.0016 0.0000 0.0000 -0.0020 0.0000 0.0000 AT. 3 MG X 0.0000 0.0013 0.0010 0.0000 0.0025 0.0016 Y -0.0023 0.0000 0.0000 -0.0003 0.0000 0.0000 Z -0.0016 0.0000 0.0000 0.0020 0.0000 0.0000 AT. 4 MG X 0.0000 -0.0013 0.0010 0.0000 -0.0025 0.0016 Y -0.0023 0.0000 0.0000 0.0003 0.0000 0.0000 Z 0.0016 0.0000 0.0000 0.0020 0.0000 0.0000 AT. 5 AL X -0.0106 0.0000 0.0139 0.0000 0.0000 -0.0036 Y -0.0058 0.0000 0.0030 0.0000 0.0000 0.0144 Z 0.0000 -0.0057 0.0000 -0.0065 0.0251 0.0000 AT. 6 AL X 0.0106 0.0000 0.0139 0.0000 0.0000 -0.0036 Y -0.0058 0.0000 -0.0030 0.0000 0.0000 -0.0144 Z 0.0000 0.0057 0.0000 -0.0065 -0.0251 0.0000 AT. 7 AL X -0.0106 0.0000 0.0139 0.0000 0.0000 -0.0036 Y -0.0058 0.0000 0.0030 0.0000 0.0000 0.0144 Z 0.0000 0.0057 0.0000 0.0065 0.0251 0.0000 AT. 8 AL X 0.0106 0.0000 0.0139 0.0000 0.0000 -0.0036 Y -0.0058 0.0000 -0.0030 0.0000 0.0000 -0.0144 Z 0.0000 -0.0057 0.0000 0.0065 -0.0251 0.0000 AT. 9 AL X 0.0139 -0.0094 0.0172 0.0248 0.0000 -0.0145 Y 0.0173 -0.0146 -0.0019 0.0053 0.0000 0.0036 Z 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 AT. 10 AL X 0.0139 0.0094 0.0172 -0.0248 0.0000 -0.0145 Y 0.0173 0.0146 -0.0019 -0.0053 0.0000 0.0036 Z 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 AT. 11 AL X -0.0139 -0.0094 0.0172 -0.0248 0.0000 -0.0145 Y 0.0173 0.0146 0.0019 0.0053 0.0000 -0.0036 Z 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 AT. 12 AL X -0.0139 0.0094 0.0172 0.0248 0.0000 -0.0145 Y 0.0173 -0.0146 0.0019 -0.0053 0.0000 -0.0036 Z 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 AT. 13 SI X 0.0000 0.0000 0.0010 0.0000 0.0000 0.0079 Y -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0010 0.0000 0.0000 0.0079 Y -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 AT. 15 SI X 0.0112 -0.0091 -0.0135 -0.0053 0.0000 -0.0065 Y -0.0008 0.0033 0.0005 0.0021 0.0000 -0.0188 Z 0.0000 0.0000 0.0000 0.0000 -0.0142 0.0000 AT. 16 SI X 0.0112 0.0091 -0.0135 0.0053 0.0000 -0.0065 Y -0.0008 -0.0033 0.0005 -0.0021 0.0000 -0.0188 Z 0.0000 0.0000 0.0000 0.0000 -0.0142 0.0000 AT. 17 SI X -0.0112 -0.0091 -0.0135 0.0053 0.0000 -0.0065 Y -0.0008 -0.0033 -0.0005 0.0021 0.0000 0.0188 Z 0.0000 0.0000 0.0000 0.0000 0.0142 0.0000 AT. 18 SI X -0.0112 0.0091 -0.0135 -0.0053 0.0000 -0.0065 Y -0.0008 0.0033 -0.0005 -0.0021 0.0000 0.0188 Z 0.0000 0.0000 0.0000 0.0000 0.0142 0.0000 AT. 19 SI X -0.0176 -0.0125 -0.0111 0.0212 0.0000 0.0147 Y 0.0015 0.0112 0.0144 0.0032 0.0000 0.0151 Z 0.0000 0.0000 0.0000 0.0000 0.0148 0.0000 AT. 20 SI X -0.0176 0.0125 -0.0111 -0.0212 0.0000 0.0147 Y 0.0015 -0.0112 0.0144 -0.0032 0.0000 0.0151 Z 0.0000 0.0000 0.0000 0.0000 0.0148 0.0000 AT. 21 SI X 0.0176 -0.0125 -0.0111 -0.0212 0.0000 0.0147 Y 0.0015 -0.0112 -0.0144 0.0032 0.0000 -0.0151 Z 0.0000 0.0000 0.0000 0.0000 -0.0148 0.0000 AT. 22 SI X 0.0176 0.0125 -0.0111 0.0212 0.0000 0.0147 Y 0.0015 0.0112 -0.0144 -0.0032 0.0000 -0.0151 Z 0.0000 0.0000 0.0000 0.0000 -0.0148 0.0000 AT. 23 O X 0.0064 0.0043 0.0028 0.0024 0.0023 0.0045 Y 0.0107 0.0118 0.0095 -0.0044 0.0144 0.0073 Z 0.0026 0.0072 0.0083 -0.0034 0.0014 0.0022 AT. 24 O X 0.0064 -0.0043 0.0028 -0.0024 -0.0023 0.0045 Y 0.0107 -0.0118 0.0095 0.0044 -0.0144 0.0073 Z -0.0026 0.0072 -0.0083 -0.0034 0.0014 -0.0022 AT. 25 O X -0.0064 0.0043 0.0028 -0.0024 0.0023 0.0045 Y 0.0107 -0.0118 -0.0095 -0.0044 -0.0144 -0.0073 Z 0.0026 -0.0072 -0.0083 -0.0034 -0.0014 -0.0022 AT. 26 O X -0.0064 -0.0043 0.0028 0.0024 -0.0023 0.0045 Y 0.0107 0.0118 -0.0095 0.0044 0.0144 -0.0073 Z -0.0026 -0.0072 0.0083 -0.0034 -0.0014 0.0022 AT. 27 O X 0.0064 -0.0043 0.0028 -0.0024 0.0023 0.0045 Y 0.0107 -0.0118 0.0095 0.0044 0.0144 0.0073 Z 0.0026 -0.0072 0.0083 0.0034 0.0014 0.0022 AT. 28 O X 0.0064 0.0043 0.0028 0.0024 -0.0023 0.0045 Y 0.0107 0.0118 0.0095 -0.0044 -0.0144 0.0073 Z -0.0026 -0.0072 -0.0083 0.0034 0.0014 -0.0022 AT. 29 O X -0.0064 -0.0043 0.0028 0.0024 0.0023 0.0045 Y 0.0107 0.0118 -0.0095 0.0044 -0.0144 -0.0073 Z 0.0026 0.0072 -0.0083 0.0034 -0.0014 -0.0022 AT. 30 O X -0.0064 0.0043 0.0028 -0.0024 -0.0023 0.0045 Y 0.0107 -0.0118 -0.0095 -0.0044 0.0144 -0.0073 Z -0.0026 0.0072 0.0083 0.0034 -0.0014 0.0022 AT. 31 O X 0.0071 0.0118 -0.0021 0.0075 -0.0023 -0.0039 Y -0.0014 0.0000 0.0012 -0.0002 -0.0016 0.0033 Z -0.0040 0.0020 0.0017 -0.0039 -0.0003 0.0045 AT. 32 O X 0.0071 -0.0118 -0.0021 -0.0075 0.0023 -0.0039 Y -0.0014 0.0000 0.0012 0.0002 0.0016 0.0033 Z 0.0040 0.0020 -0.0017 -0.0039 -0.0003 -0.0045 AT. 33 O X -0.0071 0.0118 -0.0021 -0.0075 -0.0023 -0.0039 Y -0.0014 0.0000 -0.0012 -0.0002 0.0016 -0.0033 Z -0.0040 -0.0020 -0.0017 -0.0039 0.0003 -0.0045 AT. 34 O X -0.0071 -0.0118 -0.0021 0.0075 0.0023 -0.0039 Y -0.0014 0.0000 -0.0012 0.0002 -0.0016 -0.0033 Z 0.0040 -0.0020 0.0017 -0.0039 0.0003 0.0045 AT. 35 O X 0.0071 -0.0118 -0.0021 -0.0075 -0.0023 -0.0039 Y -0.0014 0.0000 0.0012 0.0002 -0.0016 0.0033 Z -0.0040 -0.0020 0.0017 0.0039 -0.0003 0.0045 AT. 36 O X 0.0071 0.0118 -0.0021 0.0075 0.0023 -0.0039 Y -0.0014 0.0000 0.0012 -0.0002 0.0016 0.0033 Z 0.0040 -0.0020 -0.0017 0.0039 -0.0003 -0.0045 AT. 37 O X -0.0071 -0.0118 -0.0021 0.0075 -0.0023 -0.0039 Y -0.0014 0.0000 -0.0012 0.0002 0.0016 -0.0033 Z -0.0040 0.0020 -0.0017 0.0039 0.0003 -0.0045 AT. 38 O X -0.0071 0.0118 -0.0021 -0.0075 0.0023 -0.0039 Y -0.0014 0.0000 -0.0012 -0.0002 -0.0016 -0.0033 Z 0.0040 0.0020 0.0017 0.0039 0.0003 0.0045 AT. 39 O X 0.0043 0.0075 -0.0089 -0.0030 -0.0105 -0.0015 Y -0.0050 -0.0110 0.0116 0.0030 0.0086 -0.0011 Z 0.0071 0.0089 -0.0063 0.0096 -0.0004 -0.0008 AT. 40 O X 0.0043 -0.0075 -0.0089 0.0030 0.0105 -0.0015 Y -0.0050 0.0110 0.0116 -0.0030 -0.0086 -0.0011 Z -0.0071 0.0089 0.0063 0.0096 -0.0004 0.0008 AT. 41 O X -0.0043 0.0075 -0.0089 0.0030 -0.0105 -0.0015 Y -0.0050 0.0110 -0.0116 0.0030 -0.0086 0.0011 Z 0.0071 -0.0089 0.0063 0.0096 0.0004 0.0008 AT. 42 O X -0.0043 -0.0075 -0.0089 -0.0030 0.0105 -0.0015 Y -0.0050 -0.0110 -0.0116 -0.0030 0.0086 0.0011 Z -0.0071 -0.0089 -0.0063 0.0096 0.0004 -0.0008 AT. 43 O X 0.0043 -0.0075 -0.0089 0.0030 -0.0105 -0.0015 Y -0.0050 0.0110 0.0116 -0.0030 0.0086 -0.0011 Z 0.0071 -0.0089 -0.0063 -0.0096 -0.0004 -0.0008 AT. 44 O X 0.0043 0.0075 -0.0089 -0.0030 0.0105 -0.0015 Y -0.0050 -0.0110 0.0116 0.0030 -0.0086 -0.0011 Z -0.0071 -0.0089 0.0063 -0.0096 -0.0004 0.0008 AT. 45 O X -0.0043 -0.0075 -0.0089 -0.0030 -0.0105 -0.0015 Y -0.0050 -0.0110 -0.0116 -0.0030 -0.0086 0.0011 Z 0.0071 0.0089 0.0063 -0.0096 0.0004 0.0008 AT. 46 O X -0.0043 0.0075 -0.0089 0.0030 0.0105 -0.0015 Y -0.0050 0.0110 -0.0116 0.0030 0.0086 0.0011 Z -0.0071 0.0089 -0.0063 -0.0096 0.0004 -0.0008 AT. 47 O X -0.0072 -0.0042 -0.0016 0.0079 0.0000 0.0087 Y -0.0104 -0.0125 -0.0086 0.0079 0.0000 0.0038 Z 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0000 AT. 48 O X -0.0072 0.0042 -0.0016 -0.0079 0.0000 0.0087 Y -0.0104 0.0125 -0.0086 -0.0079 0.0000 0.0038 Z 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0000 AT. 49 O X 0.0072 -0.0042 -0.0016 -0.0079 0.0000 0.0087 Y -0.0104 0.0125 0.0086 0.0079 0.0000 -0.0038 Z 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 AT. 50 O X 0.0072 0.0042 -0.0016 0.0079 0.0000 0.0087 Y -0.0104 -0.0125 0.0086 -0.0079 0.0000 -0.0038 Z 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 AT. 51 O X 0.0033 0.0000 0.0004 0.0008 0.0000 0.0017 Y -0.0058 0.0062 0.0029 -0.0034 0.0000 0.0009 Z 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 AT. 52 O X 0.0033 0.0000 0.0004 -0.0008 0.0000 0.0017 Y -0.0058 -0.0062 0.0029 0.0034 0.0000 0.0009 Z 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 AT. 53 O X -0.0033 0.0000 0.0004 -0.0008 0.0000 0.0017 Y -0.0058 -0.0062 -0.0029 -0.0034 0.0000 -0.0009 Z 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 AT. 54 O X -0.0033 0.0000 0.0004 0.0008 0.0000 0.0017 Y -0.0058 0.0062 -0.0029 0.0034 0.0000 -0.0009 Z 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 AT. 55 O X 0.0001 0.0088 0.0060 -0.0028 0.0000 -0.0018 Y -0.0014 -0.0011 -0.0008 0.0082 0.0000 -0.0028 Z 0.0000 0.0000 0.0000 0.0000 0.0027 0.0000 AT. 56 O X 0.0001 -0.0088 0.0060 0.0028 0.0000 -0.0018 Y -0.0014 0.0011 -0.0008 -0.0082 0.0000 -0.0028 Z 0.0000 0.0000 0.0000 0.0000 0.0027 0.0000 AT. 57 O X -0.0001 0.0088 0.0060 0.0028 0.0000 -0.0018 Y -0.0014 0.0011 0.0008 0.0082 0.0000 0.0028 Z 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 AT. 58 O X -0.0001 -0.0088 0.0060 -0.0028 0.0000 -0.0018 Y -0.0014 -0.0011 0.0008 -0.0082 0.0000 0.0028 Z 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 FREQ(CM**-1) 716.97 728.39 737.01 741.90 755.68 759.71 AT. 1 MG X 0.0000 -0.0005 0.0000 -0.0005 0.0000 0.0000 Y -0.0015 0.0000 -0.0026 0.0000 -0.0052 -0.0003 Z -0.0037 0.0000 -0.0027 0.0000 -0.0005 0.0037 AT. 2 MG X 0.0000 0.0005 0.0000 0.0005 0.0000 0.0000 Y 0.0015 0.0000 0.0026 0.0000 -0.0052 0.0003 Z -0.0037 0.0000 -0.0027 0.0000 0.0005 0.0037 AT. 3 MG X 0.0000 0.0005 0.0000 0.0005 0.0000 0.0000 Y -0.0015 0.0000 0.0026 0.0000 0.0052 0.0003 Z -0.0037 0.0000 0.0027 0.0000 0.0005 -0.0037 AT. 4 MG X 0.0000 -0.0005 0.0000 -0.0005 0.0000 0.0000 Y 0.0015 0.0000 -0.0026 0.0000 0.0052 -0.0003 Z -0.0037 0.0000 0.0027 0.0000 -0.0005 -0.0037 AT. 5 AL X 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0212 0.0000 Z -0.0253 0.0143 -0.0084 0.0008 0.0000 0.0144 AT. 6 AL X 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0212 0.0000 Z -0.0253 -0.0143 -0.0084 -0.0008 0.0000 0.0144 AT. 7 AL X 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0212 0.0000 Z -0.0253 -0.0143 0.0084 -0.0008 0.0000 -0.0144 AT. 8 AL X 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0212 0.0000 Z -0.0253 0.0143 0.0084 0.0008 0.0000 -0.0144 AT. 9 AL X 0.0000 0.0194 -0.0068 -0.0004 0.0000 -0.0022 Y 0.0000 -0.0035 0.0171 0.0078 0.0000 0.0010 Z 0.0010 0.0000 0.0000 0.0000 0.0044 0.0000 AT. 10 AL X 0.0000 -0.0194 0.0068 0.0004 0.0000 0.0022 Y 0.0000 0.0035 -0.0171 -0.0078 0.0000 -0.0010 Z 0.0010 0.0000 0.0000 0.0000 -0.0044 0.0000 AT. 11 AL X 0.0000 0.0194 0.0068 -0.0004 0.0000 0.0022 Y 0.0000 0.0035 0.0171 -0.0078 0.0000 0.0010 Z 0.0010 0.0000 0.0000 0.0000 0.0044 0.0000 AT. 12 AL X 0.0000 -0.0194 -0.0068 0.0004 0.0000 -0.0022 Y 0.0000 -0.0035 -0.0171 0.0078 0.0000 -0.0010 Z 0.0010 0.0000 0.0000 0.0000 -0.0044 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 Z -0.0004 0.0000 -0.0082 0.0000 0.0000 -0.0019 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 Z -0.0004 0.0000 0.0082 0.0000 0.0000 0.0019 AT. 15 SI X 0.0000 -0.0164 0.0160 0.0002 0.0000 -0.0090 Y 0.0000 0.0030 -0.0136 -0.0209 0.0000 -0.0169 Z 0.0148 0.0000 0.0000 0.0000 -0.0084 0.0000 AT. 16 SI X 0.0000 0.0164 -0.0160 -0.0002 0.0000 0.0090 Y 0.0000 -0.0030 0.0136 0.0209 0.0000 0.0169 Z 0.0148 0.0000 0.0000 0.0000 0.0084 0.0000 AT. 17 SI X 0.0000 -0.0164 -0.0160 0.0002 0.0000 0.0090 Y 0.0000 -0.0030 -0.0136 0.0209 0.0000 -0.0169 Z 0.0148 0.0000 0.0000 0.0000 -0.0084 0.0000 AT. 18 SI X 0.0000 0.0164 0.0160 -0.0002 0.0000 -0.0090 Y 0.0000 0.0030 0.0136 -0.0209 0.0000 0.0169 Z 0.0148 0.0000 0.0000 0.0000 0.0084 0.0000 AT. 19 SI X 0.0000 0.0145 0.0050 0.0080 0.0000 0.0004 Y 0.0000 0.0033 0.0016 0.0205 0.0000 0.0224 Z 0.0143 0.0000 0.0000 0.0000 -0.0124 0.0000 AT. 20 SI X 0.0000 -0.0145 -0.0050 -0.0080 0.0000 -0.0004 Y 0.0000 -0.0033 -0.0016 -0.0205 0.0000 -0.0224 Z 0.0143 0.0000 0.0000 0.0000 0.0124 0.0000 AT. 21 SI X 0.0000 0.0145 -0.0050 0.0080 0.0000 -0.0004 Y 0.0000 -0.0033 0.0016 -0.0205 0.0000 0.0224 Z 0.0143 0.0000 0.0000 0.0000 -0.0124 0.0000 AT. 22 SI X 0.0000 -0.0145 0.0050 -0.0080 0.0000 0.0004 Y 0.0000 0.0033 -0.0016 0.0205 0.0000 -0.0224 Z 0.0143 0.0000 0.0000 0.0000 0.0124 0.0000 AT. 23 O X 0.0043 0.0063 0.0098 -0.0045 -0.0050 -0.0018 Y 0.0124 0.0147 0.0156 -0.0081 -0.0093 -0.0007 Z 0.0014 0.0053 -0.0005 0.0077 0.0003 -0.0062 AT. 24 O X -0.0043 -0.0063 -0.0098 0.0045 -0.0050 0.0018 Y -0.0124 -0.0147 -0.0156 0.0081 -0.0093 0.0007 Z 0.0014 0.0053 -0.0005 0.0077 -0.0003 -0.0062 AT. 25 O X -0.0043 0.0063 -0.0098 -0.0045 0.0050 0.0018 Y 0.0124 -0.0147 0.0156 0.0081 -0.0093 -0.0007 Z 0.0014 -0.0053 -0.0005 -0.0077 0.0003 -0.0062 AT. 26 O X 0.0043 -0.0063 0.0098 0.0045 0.0050 -0.0018 Y -0.0124 0.0147 -0.0156 -0.0081 -0.0093 0.0007 Z 0.0014 -0.0053 -0.0005 -0.0077 -0.0003 -0.0062 AT. 27 O X 0.0043 -0.0063 -0.0098 0.0045 0.0050 0.0018 Y 0.0124 -0.0147 -0.0156 0.0081 0.0093 0.0007 Z 0.0014 -0.0053 0.0005 -0.0077 -0.0003 0.0062 AT. 28 O X -0.0043 0.0063 0.0098 -0.0045 0.0050 -0.0018 Y -0.0124 0.0147 0.0156 -0.0081 0.0093 -0.0007 Z 0.0014 -0.0053 0.0005 -0.0077 0.0003 0.0062 AT. 29 O X -0.0043 -0.0063 0.0098 0.0045 -0.0050 -0.0018 Y 0.0124 0.0147 -0.0156 -0.0081 0.0093 0.0007 Z 0.0014 0.0053 0.0005 0.0077 -0.0003 0.0062 AT. 30 O X 0.0043 0.0063 -0.0098 -0.0045 -0.0050 0.0018 Y -0.0124 -0.0147 0.0156 0.0081 0.0093 -0.0007 Z 0.0014 0.0053 0.0005 0.0077 0.0003 0.0062 AT. 31 O X -0.0006 -0.0033 0.0000 -0.0013 -0.0003 0.0013 Y -0.0020 0.0003 -0.0047 -0.0012 -0.0007 0.0027 Z 0.0002 0.0023 -0.0006 -0.0015 -0.0049 0.0005 AT. 32 O X 0.0006 0.0033 0.0000 0.0013 -0.0003 -0.0013 Y 0.0020 -0.0003 0.0047 0.0012 -0.0007 -0.0027 Z 0.0002 0.0023 -0.0006 -0.0015 0.0049 0.0005 AT. 33 O X 0.0006 -0.0033 0.0000 -0.0013 0.0003 -0.0013 Y -0.0020 -0.0003 -0.0047 0.0012 -0.0007 0.0027 Z 0.0002 -0.0023 -0.0006 0.0015 -0.0049 0.0005 AT. 34 O X -0.0006 0.0033 0.0000 0.0013 0.0003 0.0013 Y 0.0020 0.0003 0.0047 -0.0012 -0.0007 -0.0027 Z 0.0002 -0.0023 -0.0006 0.0015 0.0049 0.0005 AT. 35 O X -0.0006 0.0033 0.0000 0.0013 0.0003 -0.0013 Y -0.0020 -0.0003 0.0047 0.0012 0.0007 -0.0027 Z 0.0002 -0.0023 0.0006 0.0015 0.0049 -0.0005 AT. 36 O X 0.0006 -0.0033 0.0000 -0.0013 0.0003 0.0013 Y 0.0020 0.0003 -0.0047 -0.0012 0.0007 0.0027 Z 0.0002 -0.0023 0.0006 0.0015 -0.0049 -0.0005 AT. 37 O X 0.0006 0.0033 0.0000 0.0013 -0.0003 0.0013 Y -0.0020 0.0003 0.0047 -0.0012 0.0007 -0.0027 Z 0.0002 0.0023 0.0006 -0.0015 0.0049 -0.0005 AT. 38 O X -0.0006 -0.0033 0.0000 -0.0013 -0.0003 -0.0013 Y 0.0020 -0.0003 -0.0047 0.0012 0.0007 0.0027 Z 0.0002 0.0023 0.0006 -0.0015 -0.0049 -0.0005 AT. 39 O X 0.0102 0.0008 -0.0022 0.0092 0.0115 -0.0070 Y -0.0087 -0.0010 -0.0020 -0.0080 -0.0094 0.0120 Z 0.0021 -0.0037 0.0004 0.0010 0.0002 -0.0019 AT. 40 O X -0.0102 -0.0008 0.0022 -0.0092 0.0115 0.0070 Y 0.0087 0.0010 0.0020 0.0080 -0.0094 -0.0120 Z 0.0021 -0.0037 0.0004 0.0010 -0.0002 -0.0019 AT. 41 O X -0.0102 0.0008 0.0022 0.0092 -0.0115 0.0070 Y -0.0087 0.0010 -0.0020 0.0080 -0.0094 0.0120 Z 0.0021 0.0037 0.0004 -0.0010 0.0002 -0.0019 AT. 42 O X 0.0102 -0.0008 -0.0022 -0.0092 -0.0115 -0.0070 Y 0.0087 -0.0010 0.0020 -0.0080 -0.0094 -0.0120 Z 0.0021 0.0037 0.0004 -0.0010 -0.0002 -0.0019 AT. 43 O X 0.0102 -0.0008 0.0022 -0.0092 -0.0115 0.0070 Y -0.0087 0.0010 0.0020 0.0080 0.0094 -0.0120 Z 0.0021 0.0037 -0.0004 -0.0010 -0.0002 0.0019 AT. 44 O X -0.0102 0.0008 -0.0022 0.0092 -0.0115 -0.0070 Y 0.0087 -0.0010 -0.0020 -0.0080 0.0094 0.0120 Z 0.0021 0.0037 -0.0004 -0.0010 0.0002 0.0019 AT. 45 O X -0.0102 -0.0008 -0.0022 -0.0092 0.0115 -0.0070 Y -0.0087 -0.0010 0.0020 -0.0080 0.0094 -0.0120 Z 0.0021 -0.0037 -0.0004 0.0010 -0.0002 0.0019 AT. 46 O X 0.0102 0.0008 0.0022 0.0092 0.0115 0.0070 Y 0.0087 0.0010 -0.0020 0.0080 0.0094 0.0120 Z 0.0021 -0.0037 -0.0004 0.0010 0.0002 0.0019 AT. 47 O X 0.0000 0.0068 0.0063 0.0091 0.0000 0.0028 Y 0.0000 0.0042 0.0046 -0.0007 0.0000 -0.0044 Z -0.0045 0.0000 0.0000 0.0000 0.0045 0.0000 AT. 48 O X 0.0000 -0.0068 -0.0063 -0.0091 0.0000 -0.0028 Y 0.0000 -0.0042 -0.0046 0.0007 0.0000 0.0044 Z -0.0045 0.0000 0.0000 0.0000 -0.0045 0.0000 AT. 49 O X 0.0000 0.0068 -0.0063 0.0091 0.0000 -0.0028 Y 0.0000 -0.0042 0.0046 0.0007 0.0000 -0.0044 Z -0.0045 0.0000 0.0000 0.0000 0.0045 0.0000 AT. 50 O X 0.0000 -0.0068 0.0063 -0.0091 0.0000 0.0028 Y 0.0000 0.0042 -0.0046 -0.0007 0.0000 0.0044 Z -0.0045 0.0000 0.0000 0.0000 -0.0045 0.0000 AT. 51 O X 0.0000 -0.0011 0.0068 0.0103 0.0000 0.0056 Y 0.0000 0.0036 -0.0064 -0.0040 0.0000 0.0016 Z -0.0018 0.0000 0.0000 0.0000 -0.0008 0.0000 AT. 52 O X 0.0000 0.0011 -0.0068 -0.0103 0.0000 -0.0056 Y 0.0000 -0.0036 0.0064 0.0040 0.0000 -0.0016 Z -0.0018 0.0000 0.0000 0.0000 0.0008 0.0000 AT. 53 O X 0.0000 -0.0011 -0.0068 0.0103 0.0000 -0.0056 Y 0.0000 -0.0036 -0.0064 0.0040 0.0000 0.0016 Z -0.0018 0.0000 0.0000 0.0000 -0.0008 0.0000 AT. 54 O X 0.0000 0.0011 0.0068 -0.0103 0.0000 0.0056 Y 0.0000 0.0036 0.0064 -0.0040 0.0000 -0.0016 Z -0.0018 0.0000 0.0000 0.0000 0.0008 0.0000 AT. 55 O X 0.0000 0.0013 -0.0081 -0.0038 0.0000 0.0008 Y 0.0000 0.0021 -0.0029 -0.0009 0.0000 -0.0035 Z -0.0056 0.0000 0.0000 0.0000 0.0027 0.0000 AT. 56 O X 0.0000 -0.0013 0.0081 0.0038 0.0000 -0.0008 Y 0.0000 -0.0021 0.0029 0.0009 0.0000 0.0035 Z -0.0056 0.0000 0.0000 0.0000 -0.0027 0.0000 AT. 57 O X 0.0000 0.0013 0.0081 -0.0038 0.0000 -0.0008 Y 0.0000 -0.0021 -0.0029 0.0009 0.0000 -0.0035 Z -0.0056 0.0000 0.0000 0.0000 0.0027 0.0000 AT. 58 O X 0.0000 -0.0013 -0.0081 0.0038 0.0000 0.0008 Y 0.0000 0.0021 0.0029 -0.0009 0.0000 0.0035 Z -0.0056 0.0000 0.0000 0.0000 -0.0027 0.0000 FREQ(CM**-1) 761.93 770.22 778.43 783.83 816.86 846.28 AT. 1 MG X 0.0000 0.0054 0.0043 0.0000 -0.0007 0.0004 Y -0.0015 0.0000 0.0000 -0.0038 0.0000 0.0000 Z 0.0017 0.0000 0.0000 -0.0011 0.0000 0.0000 AT. 2 MG X 0.0000 0.0054 0.0043 0.0000 -0.0007 0.0004 Y -0.0015 0.0000 0.0000 -0.0038 0.0000 0.0000 Z -0.0017 0.0000 0.0000 0.0011 0.0000 0.0000 AT. 3 MG X 0.0000 -0.0054 0.0043 0.0000 0.0007 0.0004 Y -0.0015 0.0000 0.0000 -0.0038 0.0000 0.0000 Z 0.0017 0.0000 0.0000 -0.0011 0.0000 0.0000 AT. 4 MG X 0.0000 -0.0054 0.0043 0.0000 0.0007 0.0004 Y -0.0015 0.0000 0.0000 -0.0038 0.0000 0.0000 Z -0.0017 0.0000 0.0000 0.0011 0.0000 0.0000 AT. 5 AL X -0.0062 -0.0053 -0.0043 -0.0103 -0.0106 -0.0084 Y 0.0101 0.0194 0.0100 0.0171 0.0158 0.0131 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 6 AL X 0.0062 -0.0053 -0.0043 0.0103 -0.0106 -0.0084 Y 0.0101 -0.0194 -0.0100 0.0171 -0.0158 -0.0131 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 7 AL X -0.0062 0.0053 -0.0043 -0.0103 0.0106 -0.0084 Y 0.0101 -0.0194 0.0100 0.0171 -0.0158 0.0131 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 8 AL X 0.0062 0.0053 -0.0043 0.0103 0.0106 -0.0084 Y 0.0101 0.0194 -0.0100 0.0171 0.0158 -0.0131 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 9 AL X 0.0192 0.0000 -0.0023 -0.0024 0.0000 0.0098 Y -0.0052 0.0000 -0.0155 0.0013 0.0000 0.0019 Z 0.0000 -0.0110 0.0000 0.0000 0.0114 0.0000 AT. 10 AL X 0.0192 0.0000 -0.0023 -0.0024 0.0000 0.0098 Y -0.0052 0.0000 -0.0155 0.0013 0.0000 0.0019 Z 0.0000 0.0110 0.0000 0.0000 -0.0114 0.0000 AT. 11 AL X -0.0192 0.0000 -0.0023 0.0024 0.0000 0.0098 Y -0.0052 0.0000 0.0155 0.0013 0.0000 -0.0019 Z 0.0000 0.0110 0.0000 0.0000 -0.0114 0.0000 AT. 12 AL X -0.0192 0.0000 -0.0023 0.0024 0.0000 0.0098 Y -0.0052 0.0000 0.0155 0.0013 0.0000 -0.0019 Z 0.0000 -0.0110 0.0000 0.0000 0.0114 0.0000 AT. 13 SI X 0.0000 -0.0204 -0.0240 0.0000 0.0176 0.0072 Y 0.0051 0.0000 0.0000 0.0002 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0204 -0.0240 0.0000 -0.0176 0.0072 Y 0.0051 0.0000 0.0000 0.0002 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X -0.0125 0.0000 -0.0093 -0.0060 0.0000 -0.0056 Y 0.0146 0.0000 0.0042 -0.0120 0.0000 0.0087 Z 0.0000 -0.0091 0.0000 0.0000 -0.0047 0.0000 AT. 16 SI X -0.0125 0.0000 -0.0093 -0.0060 0.0000 -0.0056 Y 0.0146 0.0000 0.0042 -0.0120 0.0000 0.0087 Z 0.0000 0.0091 0.0000 0.0000 0.0047 0.0000 AT. 17 SI X 0.0125 0.0000 -0.0093 0.0060 0.0000 -0.0056 Y 0.0146 0.0000 -0.0042 -0.0120 0.0000 -0.0087 Z 0.0000 0.0091 0.0000 0.0000 0.0047 0.0000 AT. 18 SI X 0.0125 0.0000 -0.0093 0.0060 0.0000 -0.0056 Y 0.0146 0.0000 -0.0042 -0.0120 0.0000 -0.0087 Z 0.0000 -0.0091 0.0000 0.0000 -0.0047 0.0000 AT. 19 SI X -0.0112 0.0000 0.0036 0.0010 0.0000 -0.0035 Y -0.0068 0.0000 -0.0011 0.0209 0.0000 -0.0113 Z 0.0000 0.0043 0.0000 0.0000 0.0054 0.0000 AT. 20 SI X -0.0112 0.0000 0.0036 0.0010 0.0000 -0.0035 Y -0.0068 0.0000 -0.0011 0.0209 0.0000 -0.0113 Z 0.0000 -0.0043 0.0000 0.0000 -0.0054 0.0000 AT. 21 SI X 0.0112 0.0000 0.0036 -0.0010 0.0000 -0.0035 Y -0.0068 0.0000 0.0011 0.0209 0.0000 0.0113 Z 0.0000 -0.0043 0.0000 0.0000 -0.0054 0.0000 AT. 22 SI X 0.0112 0.0000 0.0036 -0.0010 0.0000 -0.0035 Y -0.0068 0.0000 0.0011 0.0209 0.0000 0.0113 Z 0.0000 0.0043 0.0000 0.0000 0.0054 0.0000 AT. 23 O X -0.0092 0.0012 0.0053 -0.0020 0.0018 0.0086 Y -0.0113 0.0133 0.0079 -0.0050 0.0096 0.0089 Z -0.0013 0.0016 -0.0009 -0.0046 0.0022 -0.0032 AT. 24 O X -0.0092 0.0012 0.0053 -0.0020 0.0018 0.0086 Y -0.0113 0.0133 0.0079 -0.0050 0.0096 0.0089 Z 0.0013 -0.0016 0.0009 0.0046 -0.0022 0.0032 AT. 25 O X 0.0092 0.0012 0.0053 0.0020 0.0018 0.0086 Y -0.0113 -0.0133 -0.0079 -0.0050 -0.0096 -0.0089 Z -0.0013 -0.0016 0.0009 -0.0046 -0.0022 0.0032 AT. 26 O X 0.0092 0.0012 0.0053 0.0020 0.0018 0.0086 Y -0.0113 -0.0133 -0.0079 -0.0050 -0.0096 -0.0089 Z 0.0013 0.0016 -0.0009 0.0046 0.0022 -0.0032 AT. 27 O X -0.0092 -0.0012 0.0053 -0.0020 -0.0018 0.0086 Y -0.0113 -0.0133 0.0079 -0.0050 -0.0096 0.0089 Z -0.0013 -0.0016 -0.0009 -0.0046 -0.0022 -0.0032 AT. 28 O X -0.0092 -0.0012 0.0053 -0.0020 -0.0018 0.0086 Y -0.0113 -0.0133 0.0079 -0.0050 -0.0096 0.0089 Z 0.0013 0.0016 0.0009 0.0046 0.0022 0.0032 AT. 29 O X 0.0092 -0.0012 0.0053 0.0020 -0.0018 0.0086 Y -0.0113 0.0133 -0.0079 -0.0050 0.0096 -0.0089 Z -0.0013 0.0016 0.0009 -0.0046 0.0022 0.0032 AT. 30 O X 0.0092 -0.0012 0.0053 0.0020 -0.0018 0.0086 Y -0.0113 0.0133 -0.0079 -0.0050 0.0096 -0.0089 Z 0.0013 -0.0016 -0.0009 0.0046 -0.0022 -0.0032 AT. 31 O X 0.0020 0.0089 0.0116 -0.0014 -0.0097 -0.0064 Y -0.0022 -0.0077 -0.0105 0.0002 0.0086 0.0074 Z -0.0012 -0.0109 -0.0128 -0.0033 0.0123 0.0088 AT. 32 O X 0.0020 0.0089 0.0116 -0.0014 -0.0097 -0.0064 Y -0.0022 -0.0077 -0.0105 0.0002 0.0086 0.0074 Z 0.0012 0.0109 0.0128 0.0033 -0.0123 -0.0088 AT. 33 O X -0.0020 0.0089 0.0116 0.0014 -0.0097 -0.0064 Y -0.0022 0.0077 0.0105 0.0002 -0.0086 -0.0074 Z -0.0012 0.0109 0.0128 -0.0033 -0.0123 -0.0088 AT. 34 O X -0.0020 0.0089 0.0116 0.0014 -0.0097 -0.0064 Y -0.0022 0.0077 0.0105 0.0002 -0.0086 -0.0074 Z 0.0012 -0.0109 -0.0128 0.0033 0.0123 0.0088 AT. 35 O X 0.0020 -0.0089 0.0116 -0.0014 0.0097 -0.0064 Y -0.0022 0.0077 -0.0105 0.0002 -0.0086 0.0074 Z -0.0012 0.0109 -0.0128 -0.0033 -0.0123 0.0088 AT. 36 O X 0.0020 -0.0089 0.0116 -0.0014 0.0097 -0.0064 Y -0.0022 0.0077 -0.0105 0.0002 -0.0086 0.0074 Z 0.0012 -0.0109 0.0128 0.0033 0.0123 -0.0088 AT. 37 O X -0.0020 -0.0089 0.0116 0.0014 0.0097 -0.0064 Y -0.0022 -0.0077 0.0105 0.0002 0.0086 -0.0074 Z -0.0012 -0.0109 0.0128 -0.0033 0.0123 -0.0088 AT. 38 O X -0.0020 -0.0089 0.0116 0.0014 0.0097 -0.0064 Y -0.0022 -0.0077 0.0105 0.0002 0.0086 -0.0074 Z 0.0012 0.0109 -0.0128 0.0033 -0.0123 0.0088 AT. 39 O X 0.0003 0.0019 0.0007 0.0061 0.0091 0.0043 Y 0.0008 -0.0056 -0.0018 -0.0139 -0.0064 -0.0117 Z -0.0002 -0.0004 0.0034 -0.0012 0.0024 -0.0022 AT. 40 O X 0.0003 0.0019 0.0007 0.0061 0.0091 0.0043 Y 0.0008 -0.0056 -0.0018 -0.0139 -0.0064 -0.0117 Z 0.0002 0.0004 -0.0034 0.0012 -0.0024 0.0022 AT. 41 O X -0.0003 0.0019 0.0007 -0.0061 0.0091 0.0043 Y 0.0008 0.0056 0.0018 -0.0139 0.0064 0.0117 Z -0.0002 0.0004 -0.0034 -0.0012 -0.0024 0.0022 AT. 42 O X -0.0003 0.0019 0.0007 -0.0061 0.0091 0.0043 Y 0.0008 0.0056 0.0018 -0.0139 0.0064 0.0117 Z 0.0002 -0.0004 0.0034 0.0012 0.0024 -0.0022 AT. 43 O X 0.0003 -0.0019 0.0007 0.0061 -0.0091 0.0043 Y 0.0008 0.0056 -0.0018 -0.0139 0.0064 -0.0117 Z -0.0002 0.0004 0.0034 -0.0012 -0.0024 -0.0022 AT. 44 O X 0.0003 -0.0019 0.0007 0.0061 -0.0091 0.0043 Y 0.0008 0.0056 -0.0018 -0.0139 0.0064 -0.0117 Z 0.0002 -0.0004 -0.0034 0.0012 0.0024 0.0022 AT. 45 O X -0.0003 -0.0019 0.0007 -0.0061 -0.0091 0.0043 Y 0.0008 -0.0056 0.0018 -0.0139 -0.0064 0.0117 Z -0.0002 -0.0004 -0.0034 -0.0012 0.0024 0.0022 AT. 46 O X -0.0003 -0.0019 0.0007 -0.0061 -0.0091 0.0043 Y 0.0008 -0.0056 0.0018 -0.0139 -0.0064 0.0117 Z 0.0002 0.0004 0.0034 0.0012 -0.0024 -0.0022 AT. 47 O X -0.0040 0.0000 0.0015 0.0014 0.0000 0.0015 Y -0.0025 0.0000 0.0016 -0.0035 0.0000 0.0023 Z 0.0000 -0.0002 0.0000 0.0000 -0.0030 0.0000 AT. 48 O X -0.0040 0.0000 0.0015 0.0014 0.0000 0.0015 Y -0.0025 0.0000 0.0016 -0.0035 0.0000 0.0023 Z 0.0000 0.0002 0.0000 0.0000 0.0030 0.0000 AT. 49 O X 0.0040 0.0000 0.0015 -0.0014 0.0000 0.0015 Y -0.0025 0.0000 -0.0016 -0.0035 0.0000 -0.0023 Z 0.0000 0.0002 0.0000 0.0000 0.0030 0.0000 AT. 50 O X 0.0040 0.0000 0.0015 -0.0014 0.0000 0.0015 Y -0.0025 0.0000 -0.0016 -0.0035 0.0000 -0.0023 Z 0.0000 -0.0002 0.0000 0.0000 -0.0030 0.0000 AT. 51 O X -0.0074 0.0000 -0.0033 0.0030 0.0000 -0.0090 Y 0.0053 0.0000 0.0041 -0.0004 0.0000 0.0060 Z 0.0000 0.0020 0.0000 0.0000 -0.0005 0.0000 AT. 52 O X -0.0074 0.0000 -0.0033 0.0030 0.0000 -0.0090 Y 0.0053 0.0000 0.0041 -0.0004 0.0000 0.0060 Z 0.0000 -0.0020 0.0000 0.0000 0.0005 0.0000 AT. 53 O X 0.0074 0.0000 -0.0033 -0.0030 0.0000 -0.0090 Y 0.0053 0.0000 -0.0041 -0.0004 0.0000 -0.0060 Z 0.0000 -0.0020 0.0000 0.0000 0.0005 0.0000 AT. 54 O X 0.0074 0.0000 -0.0033 -0.0030 0.0000 -0.0090 Y 0.0053 0.0000 -0.0041 -0.0004 0.0000 -0.0060 Z 0.0000 0.0020 0.0000 0.0000 -0.0005 0.0000 AT. 55 O X 0.0052 0.0000 0.0020 0.0002 0.0000 0.0012 Y -0.0016 0.0000 0.0007 0.0007 0.0000 -0.0072 Z 0.0000 0.0042 0.0000 0.0000 0.0015 0.0000 AT. 56 O X 0.0052 0.0000 0.0020 0.0002 0.0000 0.0012 Y -0.0016 0.0000 0.0007 0.0007 0.0000 -0.0072 Z 0.0000 -0.0042 0.0000 0.0000 -0.0015 0.0000 AT. 57 O X -0.0052 0.0000 0.0020 -0.0002 0.0000 0.0012 Y -0.0016 0.0000 -0.0007 0.0007 0.0000 0.0072 Z 0.0000 -0.0042 0.0000 0.0000 -0.0015 0.0000 AT. 58 O X -0.0052 0.0000 0.0020 -0.0002 0.0000 0.0012 Y -0.0016 0.0000 -0.0007 0.0007 0.0000 0.0072 Z 0.0000 0.0042 0.0000 0.0000 0.0015 0.0000 FREQ(CM**-1) 902.16 906.29 908.86 909.37 910.16 915.10 AT. 1 MG X 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 Y 0.0000 0.0000 0.0000 0.0017 0.0000 0.0002 Z 0.0002 0.0000 0.0001 -0.0011 0.0000 0.0018 AT. 2 MG X 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 Y 0.0000 0.0000 0.0000 0.0017 0.0000 0.0002 Z -0.0002 0.0000 0.0001 0.0011 0.0000 -0.0018 AT. 3 MG X 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 Y 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0002 Z -0.0002 0.0000 0.0001 0.0011 0.0000 0.0018 AT. 4 MG X 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 Y 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0002 Z 0.0002 0.0000 0.0001 -0.0011 0.0000 -0.0018 AT. 5 AL X -0.0031 -0.0033 0.0000 0.0015 0.0000 0.0067 Y -0.0024 -0.0009 0.0000 -0.0022 0.0000 0.0028 Z 0.0000 0.0000 0.0068 0.0000 -0.0067 0.0000 AT. 6 AL X 0.0031 -0.0033 0.0000 -0.0015 0.0000 -0.0067 Y -0.0024 0.0009 0.0000 -0.0022 0.0000 0.0028 Z 0.0000 0.0000 0.0068 0.0000 0.0067 0.0000 AT. 7 AL X 0.0031 0.0033 0.0000 -0.0015 0.0000 0.0067 Y 0.0024 0.0009 0.0000 0.0022 0.0000 0.0028 Z 0.0000 0.0000 0.0068 0.0000 -0.0067 0.0000 AT. 8 AL X -0.0031 0.0033 0.0000 0.0015 0.0000 -0.0067 Y 0.0024 -0.0009 0.0000 0.0022 0.0000 0.0028 Z 0.0000 0.0000 0.0068 0.0000 0.0067 0.0000 AT. 9 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 Z -0.0007 -0.0008 -0.0001 0.0032 -0.0001 0.0000 AT. 10 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 Z 0.0007 0.0008 -0.0001 -0.0032 -0.0001 0.0000 AT. 11 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 Z -0.0007 0.0008 -0.0001 0.0032 0.0001 0.0000 AT. 12 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 Z 0.0007 -0.0008 -0.0001 -0.0032 0.0001 0.0000 AT. 13 SI X 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 Y -0.0027 0.0000 0.0000 0.0260 0.0000 -0.0071 Z 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 Y 0.0027 0.0000 0.0000 -0.0260 0.0000 -0.0071 Z 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 AT. 15 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 Z -0.0142 -0.0140 0.0132 -0.0023 -0.0128 0.0000 AT. 16 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 Z 0.0142 0.0140 0.0132 0.0023 -0.0128 0.0000 AT. 17 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 Z -0.0142 0.0140 0.0132 -0.0023 0.0128 0.0000 AT. 18 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 Z 0.0142 -0.0140 0.0132 0.0023 0.0128 0.0000 AT. 19 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 Z 0.0135 -0.0141 0.0125 0.0013 0.0130 0.0000 AT. 20 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 Z -0.0135 0.0141 0.0125 -0.0013 0.0130 0.0000 AT. 21 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 Z 0.0135 0.0141 0.0125 0.0013 -0.0130 0.0000 AT. 22 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 Z -0.0135 -0.0141 0.0125 -0.0013 -0.0130 0.0000 AT. 23 O X -0.0091 0.0082 0.0092 -0.0013 0.0084 0.0083 Y 0.0063 -0.0050 -0.0078 0.0020 -0.0069 -0.0068 Z 0.0155 -0.0150 -0.0153 0.0035 -0.0148 -0.0161 AT. 24 O X -0.0091 0.0082 -0.0092 -0.0013 -0.0084 0.0083 Y 0.0063 -0.0050 0.0078 0.0020 0.0069 -0.0068 Z -0.0155 0.0150 -0.0153 -0.0035 -0.0148 0.0161 AT. 25 O X 0.0091 0.0082 -0.0092 0.0013 0.0084 -0.0083 Y 0.0063 0.0050 -0.0078 0.0020 0.0069 -0.0068 Z 0.0155 0.0150 -0.0153 0.0035 0.0148 -0.0161 AT. 26 O X 0.0091 0.0082 0.0092 0.0013 -0.0084 -0.0083 Y 0.0063 0.0050 0.0078 0.0020 -0.0069 -0.0068 Z -0.0155 -0.0150 -0.0153 -0.0035 0.0148 0.0161 AT. 27 O X 0.0091 -0.0082 0.0092 0.0013 0.0084 0.0083 Y -0.0063 0.0050 -0.0078 -0.0020 -0.0069 -0.0068 Z -0.0155 0.0150 -0.0153 -0.0035 -0.0148 -0.0161 AT. 28 O X 0.0091 -0.0082 -0.0092 0.0013 -0.0084 0.0083 Y -0.0063 0.0050 0.0078 -0.0020 0.0069 -0.0068 Z 0.0155 -0.0150 -0.0153 0.0035 -0.0148 0.0161 AT. 29 O X -0.0091 -0.0082 -0.0092 -0.0013 0.0084 -0.0083 Y -0.0063 -0.0050 -0.0078 -0.0020 0.0069 -0.0068 Z -0.0155 -0.0150 -0.0153 -0.0035 0.0148 -0.0161 AT. 30 O X -0.0091 -0.0082 0.0092 -0.0013 -0.0084 -0.0083 Y -0.0063 -0.0050 0.0078 -0.0020 -0.0069 -0.0068 Z 0.0155 0.0150 -0.0153 0.0035 0.0148 0.0161 AT. 31 O X 0.0013 0.0004 0.0001 -0.0119 -0.0006 0.0042 Y 0.0017 -0.0006 0.0000 -0.0166 -0.0008 0.0037 Z 0.0024 -0.0012 0.0003 -0.0166 -0.0005 0.0055 AT. 32 O X 0.0013 0.0004 -0.0001 -0.0119 0.0006 0.0042 Y 0.0017 -0.0006 0.0000 -0.0166 0.0008 0.0037 Z -0.0024 0.0012 0.0003 0.0166 -0.0005 -0.0055 AT. 33 O X -0.0013 0.0004 -0.0001 0.0119 -0.0006 -0.0042 Y 0.0017 0.0006 0.0000 -0.0166 0.0008 0.0037 Z 0.0024 0.0012 0.0003 -0.0166 0.0005 0.0055 AT. 34 O X -0.0013 0.0004 0.0001 0.0119 0.0006 -0.0042 Y 0.0017 0.0006 0.0000 -0.0166 -0.0008 0.0037 Z -0.0024 -0.0012 0.0003 0.0166 0.0005 -0.0055 AT. 35 O X -0.0013 -0.0004 0.0001 0.0119 -0.0006 0.0042 Y -0.0017 0.0006 0.0000 0.0166 -0.0008 0.0037 Z -0.0024 0.0012 0.0003 0.0166 -0.0005 0.0055 AT. 36 O X -0.0013 -0.0004 -0.0001 0.0119 0.0006 0.0042 Y -0.0017 0.0006 0.0000 0.0166 0.0008 0.0037 Z 0.0024 -0.0012 0.0003 -0.0166 -0.0005 -0.0055 AT. 37 O X 0.0013 -0.0004 -0.0001 -0.0119 -0.0006 -0.0042 Y -0.0017 -0.0006 0.0000 0.0166 0.0008 0.0037 Z -0.0024 -0.0012 0.0003 0.0166 0.0005 0.0055 AT. 38 O X 0.0013 -0.0004 0.0001 -0.0119 0.0006 -0.0042 Y -0.0017 -0.0006 0.0000 0.0166 -0.0008 0.0037 Z 0.0024 0.0012 0.0003 -0.0166 0.0005 -0.0055 AT. 39 O X 0.0090 0.0096 -0.0103 -0.0012 0.0109 -0.0109 Y 0.0047 0.0048 -0.0042 0.0003 0.0043 -0.0017 Z 0.0146 0.0157 -0.0143 0.0003 0.0150 -0.0153 AT. 40 O X 0.0090 0.0096 0.0103 -0.0012 -0.0109 -0.0109 Y 0.0047 0.0048 0.0042 0.0003 -0.0043 -0.0017 Z -0.0146 -0.0157 -0.0143 -0.0003 0.0150 0.0153 AT. 41 O X -0.0090 0.0096 0.0103 0.0012 0.0109 0.0109 Y 0.0047 -0.0048 -0.0042 0.0003 -0.0043 -0.0017 Z 0.0146 -0.0157 -0.0143 0.0003 -0.0150 -0.0153 AT. 42 O X -0.0090 0.0096 -0.0103 0.0012 -0.0109 0.0109 Y 0.0047 -0.0048 0.0042 0.0003 0.0043 -0.0017 Z -0.0146 0.0157 -0.0143 -0.0003 -0.0150 0.0153 AT. 43 O X -0.0090 -0.0096 -0.0103 0.0012 0.0109 -0.0109 Y -0.0047 -0.0048 -0.0042 -0.0003 0.0043 -0.0017 Z -0.0146 -0.0157 -0.0143 -0.0003 0.0150 -0.0153 AT. 44 O X -0.0090 -0.0096 0.0103 0.0012 -0.0109 -0.0109 Y -0.0047 -0.0048 0.0042 -0.0003 -0.0043 -0.0017 Z 0.0146 0.0157 -0.0143 0.0003 0.0150 0.0153 AT. 45 O X 0.0090 -0.0096 0.0103 -0.0012 0.0109 0.0109 Y -0.0047 0.0048 -0.0042 -0.0003 -0.0043 -0.0017 Z -0.0146 0.0157 -0.0143 -0.0003 -0.0150 -0.0153 AT. 46 O X 0.0090 -0.0096 -0.0103 -0.0012 -0.0109 0.0109 Y -0.0047 0.0048 0.0042 -0.0003 0.0043 -0.0017 Z 0.0146 -0.0157 -0.0143 0.0003 -0.0150 0.0153 AT. 47 O X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 Z 0.0006 -0.0005 0.0007 -0.0019 0.0007 0.0000 AT. 48 O X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 Z -0.0006 0.0005 0.0007 0.0019 0.0007 0.0000 AT. 49 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 Z 0.0006 0.0005 0.0007 -0.0019 -0.0007 0.0000 AT. 50 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 Z -0.0006 -0.0005 0.0007 0.0019 -0.0007 0.0000 AT. 51 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 Z -0.0003 0.0001 0.0003 0.0017 -0.0003 0.0000 AT. 52 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 Z 0.0003 -0.0001 0.0003 -0.0017 -0.0003 0.0000 AT. 53 O X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 Z -0.0003 -0.0001 0.0003 0.0017 0.0003 0.0000 AT. 54 O X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 Z 0.0003 0.0001 0.0003 -0.0017 0.0003 0.0000 AT. 55 O X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 Z -0.0005 -0.0005 0.0011 -0.0005 -0.0004 0.0000 AT. 56 O X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 Z 0.0005 0.0005 0.0011 0.0005 -0.0004 0.0000 AT. 57 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 Z -0.0005 0.0005 0.0011 -0.0005 0.0004 0.0000 AT. 58 O X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 Z 0.0005 -0.0005 0.0011 0.0005 0.0004 0.0000 FREQ(CM**-1) 931.13 945.14 963.55 964.77 970.38 977.60 AT. 1 MG X 0.0009 0.0000 0.0000 0.0000 -0.0011 0.0000 Y 0.0000 -0.0007 -0.0008 0.0019 0.0000 -0.0009 Z 0.0000 0.0014 0.0000 -0.0009 0.0000 0.0000 AT. 2 MG X -0.0009 0.0000 0.0000 0.0000 -0.0011 0.0000 Y 0.0000 0.0007 0.0008 0.0019 0.0000 -0.0009 Z 0.0000 0.0014 0.0000 0.0009 0.0000 0.0000 AT. 3 MG X -0.0009 0.0000 0.0000 0.0000 -0.0011 0.0000 Y 0.0000 -0.0007 0.0008 0.0019 0.0000 0.0009 Z 0.0000 0.0014 0.0000 -0.0009 0.0000 0.0000 AT. 4 MG X 0.0009 0.0000 0.0000 0.0000 -0.0011 0.0000 Y 0.0000 0.0007 -0.0008 0.0019 0.0000 0.0009 Z 0.0000 0.0014 0.0000 0.0009 0.0000 0.0000 AT. 5 AL X 0.0000 0.0000 0.0000 0.0034 -0.0055 0.0027 Y 0.0000 0.0000 0.0000 -0.0010 -0.0047 -0.0048 Z 0.0096 0.0006 -0.0068 0.0000 0.0000 0.0000 AT. 6 AL X 0.0000 0.0000 0.0000 -0.0034 -0.0055 -0.0027 Y 0.0000 0.0000 0.0000 -0.0010 0.0047 -0.0048 Z -0.0096 0.0006 -0.0068 0.0000 0.0000 0.0000 AT. 7 AL X 0.0000 0.0000 0.0000 0.0034 -0.0055 -0.0027 Y 0.0000 0.0000 0.0000 -0.0010 -0.0047 0.0048 Z -0.0096 0.0006 0.0068 0.0000 0.0000 0.0000 AT. 8 AL X 0.0000 0.0000 0.0000 -0.0034 -0.0055 0.0027 Y 0.0000 0.0000 0.0000 -0.0010 0.0047 0.0048 Z 0.0096 0.0006 0.0068 0.0000 0.0000 0.0000 AT. 9 AL X -0.0042 0.0000 -0.0018 0.0001 0.0027 0.0000 Y -0.0002 0.0000 0.0008 0.0057 0.0008 0.0000 Z 0.0000 0.0027 0.0000 0.0000 0.0000 0.0003 AT. 10 AL X 0.0042 0.0000 0.0018 0.0001 0.0027 0.0000 Y 0.0002 0.0000 -0.0008 0.0057 0.0008 0.0000 Z 0.0000 0.0027 0.0000 0.0000 0.0000 -0.0003 AT. 11 AL X -0.0042 0.0000 0.0018 -0.0001 0.0027 0.0000 Y 0.0002 0.0000 0.0008 0.0057 -0.0008 0.0000 Z 0.0000 0.0027 0.0000 0.0000 0.0000 0.0003 AT. 12 AL X 0.0042 0.0000 -0.0018 -0.0001 0.0027 0.0000 Y -0.0002 0.0000 -0.0008 0.0057 -0.0008 0.0000 Z 0.0000 0.0027 0.0000 0.0000 0.0000 -0.0003 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 Y 0.0000 0.0000 0.0000 0.0226 0.0000 -0.0029 Z 0.0000 0.0282 0.0165 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 Y 0.0000 0.0000 0.0000 0.0226 0.0000 0.0029 Z 0.0000 0.0282 -0.0165 0.0000 0.0000 0.0000 AT. 15 SI X 0.0100 0.0000 -0.0047 0.0009 -0.0114 0.0000 Y 0.0030 0.0000 -0.0008 0.0035 -0.0031 0.0000 Z 0.0000 0.0010 0.0000 0.0000 0.0000 -0.0101 AT. 16 SI X -0.0100 0.0000 0.0047 0.0009 -0.0114 0.0000 Y -0.0030 0.0000 0.0008 0.0035 -0.0031 0.0000 Z 0.0000 0.0010 0.0000 0.0000 0.0000 0.0101 AT. 17 SI X 0.0100 0.0000 0.0047 -0.0009 -0.0114 0.0000 Y -0.0030 0.0000 -0.0008 0.0035 0.0031 0.0000 Z 0.0000 0.0010 0.0000 0.0000 0.0000 -0.0101 AT. 18 SI X -0.0100 0.0000 -0.0047 -0.0009 -0.0114 0.0000 Y 0.0030 0.0000 0.0008 0.0035 0.0031 0.0000 Z 0.0000 0.0010 0.0000 0.0000 0.0000 0.0101 AT. 19 SI X -0.0064 0.0000 -0.0072 0.0001 -0.0076 0.0000 Y 0.0048 0.0000 0.0077 0.0014 0.0083 0.0000 Z 0.0000 -0.0016 0.0000 0.0000 0.0000 -0.0118 AT. 20 SI X 0.0064 0.0000 0.0072 0.0001 -0.0076 0.0000 Y -0.0048 0.0000 -0.0077 0.0014 0.0083 0.0000 Z 0.0000 -0.0016 0.0000 0.0000 0.0000 0.0118 AT. 21 SI X -0.0064 0.0000 0.0072 -0.0001 -0.0076 0.0000 Y -0.0048 0.0000 0.0077 0.0014 -0.0083 0.0000 Z 0.0000 -0.0016 0.0000 0.0000 0.0000 -0.0118 AT. 22 SI X 0.0064 0.0000 -0.0072 -0.0001 -0.0076 0.0000 Y 0.0048 0.0000 -0.0077 0.0014 -0.0083 0.0000 Z 0.0000 -0.0016 0.0000 0.0000 0.0000 0.0118 AT. 23 O X -0.0086 0.0006 -0.0027 0.0033 0.0087 -0.0091 Y 0.0068 -0.0010 0.0032 -0.0001 -0.0076 0.0065 Z 0.0164 -0.0018 0.0053 -0.0029 -0.0148 0.0144 AT. 24 O X 0.0086 -0.0006 0.0027 0.0033 0.0087 -0.0091 Y -0.0068 0.0010 -0.0032 -0.0001 -0.0076 0.0065 Z 0.0164 -0.0018 0.0053 0.0029 0.0148 -0.0144 AT. 25 O X -0.0086 -0.0006 0.0027 -0.0033 0.0087 0.0091 Y -0.0068 -0.0010 0.0032 -0.0001 0.0076 0.0065 Z -0.0164 -0.0018 0.0053 -0.0029 0.0148 0.0144 AT. 26 O X 0.0086 0.0006 -0.0027 -0.0033 0.0087 0.0091 Y 0.0068 0.0010 -0.0032 -0.0001 0.0076 0.0065 Z -0.0164 -0.0018 0.0053 0.0029 -0.0148 -0.0144 AT. 27 O X 0.0086 0.0006 0.0027 0.0033 0.0087 0.0091 Y -0.0068 -0.0010 -0.0032 -0.0001 -0.0076 -0.0065 Z -0.0164 -0.0018 -0.0053 -0.0029 -0.0148 -0.0144 AT. 28 O X -0.0086 -0.0006 -0.0027 0.0033 0.0087 0.0091 Y 0.0068 0.0010 0.0032 -0.0001 -0.0076 -0.0065 Z -0.0164 -0.0018 -0.0053 0.0029 0.0148 0.0144 AT. 29 O X 0.0086 -0.0006 -0.0027 -0.0033 0.0087 -0.0091 Y 0.0068 -0.0010 -0.0032 -0.0001 0.0076 -0.0065 Z 0.0164 -0.0018 -0.0053 -0.0029 0.0148 -0.0144 AT. 30 O X -0.0086 0.0006 0.0027 -0.0033 0.0087 -0.0091 Y -0.0068 0.0010 0.0032 -0.0001 0.0076 -0.0065 Z 0.0164 -0.0018 -0.0053 0.0029 -0.0148 0.0144 AT. 31 O X -0.0002 -0.0121 -0.0072 -0.0098 0.0002 0.0016 Y -0.0015 -0.0144 -0.0079 -0.0146 0.0027 0.0017 Z -0.0024 -0.0165 -0.0107 -0.0163 0.0034 0.0011 AT. 32 O X 0.0002 0.0121 0.0072 -0.0098 0.0002 0.0016 Y 0.0015 0.0144 0.0079 -0.0146 0.0027 0.0017 Z -0.0024 -0.0165 -0.0107 0.0163 -0.0034 -0.0011 AT. 33 O X -0.0002 0.0121 0.0072 0.0098 0.0002 -0.0016 Y 0.0015 -0.0144 -0.0079 -0.0146 -0.0027 0.0017 Z 0.0024 -0.0165 -0.0107 -0.0163 -0.0034 0.0011 AT. 34 O X 0.0002 -0.0121 -0.0072 0.0098 0.0002 -0.0016 Y -0.0015 0.0144 0.0079 -0.0146 -0.0027 0.0017 Z 0.0024 -0.0165 -0.0107 0.0163 0.0034 -0.0011 AT. 35 O X 0.0002 -0.0121 0.0072 -0.0098 0.0002 -0.0016 Y 0.0015 -0.0144 0.0079 -0.0146 0.0027 -0.0017 Z 0.0024 -0.0165 0.0107 -0.0163 0.0034 -0.0011 AT. 36 O X -0.0002 0.0121 -0.0072 -0.0098 0.0002 -0.0016 Y -0.0015 0.0144 -0.0079 -0.0146 0.0027 -0.0017 Z 0.0024 -0.0165 0.0107 0.0163 -0.0034 0.0011 AT. 37 O X 0.0002 0.0121 -0.0072 0.0098 0.0002 0.0016 Y -0.0015 -0.0144 0.0079 -0.0146 -0.0027 -0.0017 Z -0.0024 -0.0165 0.0107 -0.0163 -0.0034 -0.0011 AT. 38 O X -0.0002 -0.0121 0.0072 0.0098 0.0002 0.0016 Y 0.0015 0.0144 -0.0079 -0.0146 -0.0027 -0.0017 Z -0.0024 -0.0165 0.0107 0.0163 0.0034 0.0011 AT. 39 O X -0.0113 0.0012 0.0110 -0.0043 0.0093 -0.0099 Y -0.0017 0.0007 0.0045 0.0000 0.0054 -0.0058 Z -0.0145 0.0013 0.0164 -0.0037 0.0134 -0.0158 AT. 40 O X 0.0113 -0.0012 -0.0110 -0.0043 0.0093 -0.0099 Y 0.0017 -0.0007 -0.0045 0.0000 0.0054 -0.0058 Z -0.0145 0.0013 0.0164 0.0037 -0.0134 0.0158 AT. 41 O X -0.0113 -0.0012 -0.0110 0.0043 0.0093 0.0099 Y 0.0017 0.0007 0.0045 0.0000 -0.0054 -0.0058 Z 0.0145 0.0013 0.0164 -0.0037 -0.0134 -0.0158 AT. 42 O X 0.0113 0.0012 0.0110 0.0043 0.0093 0.0099 Y -0.0017 -0.0007 -0.0045 0.0000 -0.0054 -0.0058 Z 0.0145 0.0013 0.0164 0.0037 0.0134 0.0158 AT. 43 O X 0.0113 0.0012 -0.0110 -0.0043 0.0093 0.0099 Y 0.0017 0.0007 -0.0045 0.0000 0.0054 0.0058 Z 0.0145 0.0013 -0.0164 -0.0037 0.0134 0.0158 AT. 44 O X -0.0113 -0.0012 0.0110 -0.0043 0.0093 0.0099 Y -0.0017 -0.0007 0.0045 0.0000 0.0054 0.0058 Z 0.0145 0.0013 -0.0164 0.0037 -0.0134 -0.0158 AT. 45 O X 0.0113 -0.0012 0.0110 0.0043 0.0093 -0.0099 Y -0.0017 0.0007 -0.0045 0.0000 -0.0054 0.0058 Z -0.0145 0.0013 -0.0164 -0.0037 -0.0134 0.0158 AT. 46 O X -0.0113 0.0012 -0.0110 0.0043 0.0093 -0.0099 Y 0.0017 -0.0007 0.0045 0.0000 -0.0054 0.0058 Z -0.0145 0.0013 -0.0164 0.0037 0.0134 -0.0158 AT. 47 O X -0.0034 0.0000 0.0002 -0.0057 0.0018 0.0000 Y 0.0002 0.0000 -0.0012 0.0001 -0.0004 0.0000 Z 0.0000 0.0010 0.0000 0.0000 0.0000 -0.0002 AT. 48 O X 0.0034 0.0000 -0.0002 -0.0057 0.0018 0.0000 Y -0.0002 0.0000 0.0012 0.0001 -0.0004 0.0000 Z 0.0000 0.0010 0.0000 0.0000 0.0000 0.0002 AT. 49 O X -0.0034 0.0000 -0.0002 0.0057 0.0018 0.0000 Y -0.0002 0.0000 -0.0012 0.0001 0.0004 0.0000 Z 0.0000 0.0010 0.0000 0.0000 0.0000 -0.0002 AT. 50 O X 0.0034 0.0000 0.0002 0.0057 0.0018 0.0000 Y 0.0002 0.0000 0.0012 0.0001 0.0004 0.0000 Z 0.0000 0.0010 0.0000 0.0000 0.0000 0.0002 AT. 51 O X 0.0005 0.0000 0.0045 0.0075 0.0040 0.0000 Y 0.0002 0.0000 -0.0025 -0.0053 -0.0028 0.0000 Z 0.0000 0.0016 0.0000 0.0000 0.0000 -0.0008 AT. 52 O X -0.0005 0.0000 -0.0045 0.0075 0.0040 0.0000 Y -0.0002 0.0000 0.0025 -0.0053 -0.0028 0.0000 Z 0.0000 0.0016 0.0000 0.0000 0.0000 0.0008 AT. 53 O X 0.0005 0.0000 -0.0045 -0.0075 0.0040 0.0000 Y -0.0002 0.0000 -0.0025 -0.0053 0.0028 0.0000 Z 0.0000 0.0016 0.0000 0.0000 0.0000 -0.0008 AT. 54 O X -0.0005 0.0000 0.0045 -0.0075 0.0040 0.0000 Y 0.0002 0.0000 0.0025 -0.0053 0.0028 0.0000 Z 0.0000 0.0016 0.0000 0.0000 0.0000 0.0008 AT. 55 O X -0.0015 0.0000 -0.0006 -0.0015 -0.0001 0.0000 Y -0.0065 0.0000 -0.0009 -0.0045 0.0002 0.0000 Z 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0010 AT. 56 O X 0.0015 0.0000 0.0006 -0.0015 -0.0001 0.0000 Y 0.0065 0.0000 0.0009 -0.0045 0.0002 0.0000 Z 0.0000 0.0002 0.0000 0.0000 0.0000 0.0010 AT. 57 O X -0.0015 0.0000 0.0006 0.0015 -0.0001 0.0000 Y 0.0065 0.0000 -0.0009 -0.0045 -0.0002 0.0000 Z 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0010 AT. 58 O X 0.0015 0.0000 -0.0006 0.0015 -0.0001 0.0000 Y -0.0065 0.0000 0.0009 -0.0045 -0.0002 0.0000 Z 0.0000 0.0002 0.0000 0.0000 0.0000 0.0010 FREQ(CM**-1) 979.11 984.43 987.85 987.87 988.63 1014.81 AT. 1 MG X 0.0000 0.0019 0.0016 0.0009 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0000 Z 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 AT. 2 MG X 0.0000 -0.0019 -0.0016 0.0009 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 Z 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 AT. 3 MG X 0.0000 0.0019 -0.0016 -0.0009 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 AT. 4 MG X 0.0000 -0.0019 0.0016 -0.0009 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 AT. 5 AL X 0.0053 0.0000 0.0000 0.0020 0.0000 0.0000 Y -0.0073 0.0000 0.0000 -0.0023 0.0000 0.0000 Z 0.0000 0.0004 0.0015 0.0000 -0.0029 -0.0005 AT. 6 AL X 0.0053 0.0000 0.0000 0.0020 0.0000 0.0000 Y 0.0073 0.0000 0.0000 0.0023 0.0000 0.0000 Z 0.0000 -0.0004 -0.0015 0.0000 -0.0029 0.0005 AT. 7 AL X 0.0053 0.0000 0.0000 -0.0020 0.0000 0.0000 Y -0.0073 0.0000 0.0000 0.0023 0.0000 0.0000 Z 0.0000 0.0004 -0.0015 0.0000 0.0029 0.0005 AT. 8 AL X 0.0053 0.0000 0.0000 -0.0020 0.0000 0.0000 Y 0.0073 0.0000 0.0000 -0.0023 0.0000 0.0000 Z 0.0000 -0.0004 0.0015 0.0000 0.0029 -0.0005 AT. 9 AL X -0.0013 0.0000 -0.0003 0.0000 0.0035 0.0014 Y -0.0018 0.0000 0.0073 0.0000 -0.0001 0.0048 Z 0.0000 0.0104 0.0000 0.0024 0.0000 0.0000 AT. 10 AL X -0.0013 0.0000 0.0003 0.0000 -0.0035 -0.0014 Y -0.0018 0.0000 -0.0073 0.0000 0.0001 -0.0048 Z 0.0000 0.0104 0.0000 -0.0024 0.0000 0.0000 AT. 11 AL X -0.0013 0.0000 -0.0003 0.0000 -0.0035 0.0014 Y 0.0018 0.0000 -0.0073 0.0000 -0.0001 -0.0048 Z 0.0000 -0.0104 0.0000 -0.0024 0.0000 0.0000 AT. 12 AL X -0.0013 0.0000 0.0003 0.0000 0.0035 -0.0014 Y 0.0018 0.0000 0.0073 0.0000 0.0001 0.0048 Z 0.0000 -0.0104 0.0000 0.0024 0.0000 0.0000 AT. 13 SI X -0.0034 0.0000 0.0000 -0.0086 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0045 0.0000 AT. 14 SI X -0.0034 0.0000 0.0000 0.0086 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0000 AT. 15 SI X -0.0066 0.0000 -0.0011 0.0000 -0.0104 0.0086 Y -0.0038 0.0000 -0.0016 0.0000 -0.0039 0.0043 Z 0.0000 -0.0029 0.0000 -0.0118 0.0000 0.0000 AT. 16 SI X -0.0066 0.0000 0.0011 0.0000 0.0104 -0.0086 Y -0.0038 0.0000 0.0016 0.0000 0.0039 -0.0043 Z 0.0000 -0.0029 0.0000 0.0118 0.0000 0.0000 AT. 17 SI X -0.0066 0.0000 -0.0011 0.0000 0.0104 0.0086 Y 0.0038 0.0000 0.0016 0.0000 -0.0039 -0.0043 Z 0.0000 0.0029 0.0000 0.0118 0.0000 0.0000 AT. 18 SI X -0.0066 0.0000 0.0011 0.0000 -0.0104 -0.0086 Y 0.0038 0.0000 -0.0016 0.0000 0.0039 0.0043 Z 0.0000 0.0029 0.0000 -0.0118 0.0000 0.0000 AT. 19 SI X 0.0052 0.0000 -0.0008 0.0000 0.0032 0.0047 Y -0.0053 0.0000 0.0032 0.0000 -0.0021 -0.0091 Z 0.0000 -0.0009 0.0000 0.0101 0.0000 0.0000 AT. 20 SI X 0.0052 0.0000 0.0008 0.0000 -0.0032 -0.0047 Y -0.0053 0.0000 -0.0032 0.0000 0.0021 0.0091 Z 0.0000 -0.0009 0.0000 -0.0101 0.0000 0.0000 AT. 21 SI X 0.0052 0.0000 -0.0008 0.0000 -0.0032 0.0047 Y 0.0053 0.0000 -0.0032 0.0000 -0.0021 0.0091 Z 0.0000 0.0009 0.0000 -0.0101 0.0000 0.0000 AT. 22 SI X 0.0052 0.0000 0.0008 0.0000 0.0032 -0.0047 Y 0.0053 0.0000 0.0032 0.0000 0.0021 -0.0091 Z 0.0000 0.0009 0.0000 0.0101 0.0000 0.0000 AT. 23 O X 0.0082 0.0018 0.0021 0.0092 -0.0103 -0.0092 Y -0.0058 -0.0013 -0.0020 -0.0038 0.0098 0.0058 Z -0.0150 -0.0033 -0.0032 -0.0147 0.0191 0.0142 AT. 24 O X 0.0082 -0.0018 -0.0021 0.0092 0.0103 0.0092 Y -0.0058 0.0013 0.0020 -0.0038 -0.0098 -0.0058 Z 0.0150 -0.0033 -0.0032 0.0147 0.0191 0.0142 AT. 25 O X 0.0082 0.0018 0.0021 0.0092 0.0103 -0.0092 Y 0.0058 0.0013 0.0020 0.0038 0.0098 -0.0058 Z 0.0150 0.0033 0.0032 0.0147 0.0191 -0.0142 AT. 26 O X 0.0082 -0.0018 -0.0021 0.0092 -0.0103 0.0092 Y 0.0058 -0.0013 -0.0020 0.0038 -0.0098 0.0058 Z -0.0150 0.0033 0.0032 -0.0147 0.0191 -0.0142 AT. 27 O X 0.0082 0.0018 -0.0021 -0.0092 0.0103 0.0092 Y -0.0058 -0.0013 0.0020 0.0038 -0.0098 -0.0058 Z -0.0150 -0.0033 0.0032 0.0147 -0.0191 -0.0142 AT. 28 O X 0.0082 -0.0018 0.0021 -0.0092 -0.0103 -0.0092 Y -0.0058 0.0013 -0.0020 0.0038 0.0098 0.0058 Z 0.0150 -0.0033 0.0032 -0.0147 -0.0191 -0.0142 AT. 29 O X 0.0082 0.0018 -0.0021 -0.0092 -0.0103 0.0092 Y 0.0058 0.0013 -0.0020 -0.0038 -0.0098 0.0058 Z 0.0150 0.0033 -0.0032 -0.0147 -0.0191 0.0142 AT. 30 O X 0.0082 -0.0018 0.0021 -0.0092 0.0103 -0.0092 Y 0.0058 -0.0013 0.0020 -0.0038 0.0098 -0.0058 Z -0.0150 0.0033 -0.0032 0.0147 -0.0191 0.0142 AT. 31 O X 0.0013 0.0094 0.0103 0.0027 -0.0021 0.0014 Y 0.0007 0.0173 0.0171 0.0062 -0.0019 0.0051 Z 0.0014 0.0210 0.0204 0.0074 -0.0026 0.0061 AT. 32 O X 0.0013 -0.0094 -0.0103 0.0027 0.0021 -0.0014 Y 0.0007 -0.0173 -0.0171 0.0062 0.0019 -0.0051 Z -0.0014 0.0210 0.0204 -0.0074 -0.0026 0.0061 AT. 33 O X 0.0013 0.0094 0.0103 0.0027 0.0021 0.0014 Y -0.0007 -0.0173 -0.0171 -0.0062 -0.0019 -0.0051 Z -0.0014 -0.0210 -0.0204 -0.0074 -0.0026 -0.0061 AT. 34 O X 0.0013 -0.0094 -0.0103 0.0027 -0.0021 -0.0014 Y -0.0007 0.0173 0.0171 -0.0062 0.0019 0.0051 Z 0.0014 -0.0210 -0.0204 0.0074 -0.0026 -0.0061 AT. 35 O X 0.0013 0.0094 -0.0103 -0.0027 0.0021 -0.0014 Y 0.0007 0.0173 -0.0171 -0.0062 0.0019 -0.0051 Z 0.0014 0.0210 -0.0204 -0.0074 0.0026 -0.0061 AT. 36 O X 0.0013 -0.0094 0.0103 -0.0027 -0.0021 0.0014 Y 0.0007 -0.0173 0.0171 -0.0062 -0.0019 0.0051 Z -0.0014 0.0210 -0.0204 0.0074 0.0026 -0.0061 AT. 37 O X 0.0013 0.0094 -0.0103 -0.0027 -0.0021 -0.0014 Y -0.0007 -0.0173 0.0171 0.0062 0.0019 0.0051 Z -0.0014 -0.0210 0.0204 0.0074 0.0026 0.0061 AT. 38 O X 0.0013 -0.0094 0.0103 -0.0027 0.0021 0.0014 Y -0.0007 0.0173 -0.0171 0.0062 -0.0019 -0.0051 Z 0.0014 -0.0210 0.0204 -0.0074 0.0026 0.0061 AT. 39 O X -0.0118 -0.0024 -0.0043 -0.0083 -0.0084 0.0094 Y -0.0034 0.0000 -0.0007 -0.0056 -0.0021 0.0054 Z -0.0166 -0.0022 -0.0056 -0.0135 -0.0104 0.0145 AT. 40 O X -0.0118 0.0024 0.0043 -0.0083 0.0084 -0.0094 Y -0.0034 0.0000 0.0007 -0.0056 0.0021 -0.0054 Z 0.0166 -0.0022 -0.0056 0.0135 -0.0104 0.0145 AT. 41 O X -0.0118 -0.0024 -0.0043 -0.0083 0.0084 0.0094 Y 0.0034 0.0000 0.0007 0.0056 -0.0021 -0.0054 Z 0.0166 0.0022 0.0056 0.0135 -0.0104 -0.0145 AT. 42 O X -0.0118 0.0024 0.0043 -0.0083 -0.0084 -0.0094 Y 0.0034 0.0000 -0.0007 0.0056 0.0021 0.0054 Z -0.0166 0.0022 0.0056 -0.0135 -0.0104 -0.0145 AT. 43 O X -0.0118 -0.0024 0.0043 0.0083 0.0084 -0.0094 Y -0.0034 0.0000 0.0007 0.0056 0.0021 -0.0054 Z -0.0166 -0.0022 0.0056 0.0135 0.0104 -0.0145 AT. 44 O X -0.0118 0.0024 -0.0043 0.0083 -0.0084 0.0094 Y -0.0034 0.0000 -0.0007 0.0056 -0.0021 0.0054 Z 0.0166 -0.0022 0.0056 -0.0135 0.0104 -0.0145 AT. 45 O X -0.0118 -0.0024 0.0043 0.0083 -0.0084 -0.0094 Y 0.0034 0.0000 -0.0007 -0.0056 0.0021 0.0054 Z 0.0166 0.0022 -0.0056 -0.0135 0.0104 0.0145 AT. 46 O X -0.0118 0.0024 -0.0043 0.0083 0.0084 0.0094 Y 0.0034 0.0000 0.0007 -0.0056 -0.0021 -0.0054 Z -0.0166 0.0022 -0.0056 0.0135 0.0104 0.0145 AT. 47 O X 0.0043 0.0000 -0.0017 0.0000 0.0086 0.0042 Y 0.0002 0.0000 0.0008 0.0000 0.0011 0.0022 Z 0.0000 -0.0010 0.0000 0.0001 0.0000 0.0000 AT. 48 O X 0.0043 0.0000 0.0017 0.0000 -0.0086 -0.0042 Y 0.0002 0.0000 -0.0008 0.0000 -0.0011 -0.0022 Z 0.0000 -0.0010 0.0000 -0.0001 0.0000 0.0000 AT. 49 O X 0.0043 0.0000 -0.0017 0.0000 -0.0086 0.0042 Y -0.0002 0.0000 -0.0008 0.0000 0.0011 -0.0022 Z 0.0000 0.0010 0.0000 -0.0001 0.0000 0.0000 AT. 50 O X 0.0043 0.0000 0.0017 0.0000 0.0086 -0.0042 Y -0.0002 0.0000 0.0008 0.0000 -0.0011 0.0022 Z 0.0000 0.0010 0.0000 0.0001 0.0000 0.0000 AT. 51 O X -0.0025 0.0000 0.0001 0.0000 -0.0001 0.0014 Y 0.0018 0.0000 0.0013 0.0000 0.0015 -0.0036 Z 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 AT. 52 O X -0.0025 0.0000 -0.0001 0.0000 0.0001 -0.0014 Y 0.0018 0.0000 -0.0013 0.0000 -0.0015 0.0036 Z 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 AT. 53 O X -0.0025 0.0000 0.0001 0.0000 0.0001 0.0014 Y -0.0018 0.0000 -0.0013 0.0000 0.0015 0.0036 Z 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 AT. 54 O X -0.0025 0.0000 -0.0001 0.0000 -0.0001 -0.0014 Y -0.0018 0.0000 0.0013 0.0000 -0.0015 -0.0036 Z 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 AT. 55 O X 0.0013 0.0000 -0.0009 0.0000 -0.0013 -0.0002 Y 0.0055 0.0000 -0.0029 0.0000 -0.0001 0.0028 Z 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 AT. 56 O X 0.0013 0.0000 0.0009 0.0000 0.0013 0.0002 Y 0.0055 0.0000 0.0029 0.0000 0.0001 -0.0028 Z 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 AT. 57 O X 0.0013 0.0000 -0.0009 0.0000 0.0013 -0.0002 Y -0.0055 0.0000 0.0029 0.0000 -0.0001 -0.0028 Z 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 AT. 58 O X 0.0013 0.0000 0.0009 0.0000 -0.0013 0.0002 Y -0.0055 0.0000 -0.0029 0.0000 0.0001 0.0028 Z 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 FREQ(CM**-1) 1015.20 1015.21 1025.02 1035.94 1047.95 1071.32 AT. 1 MG X -0.0012 0.0000 0.0000 0.0000 -0.0019 -0.0008 Y 0.0000 0.0004 -0.0022 -0.0004 0.0000 0.0000 Z 0.0000 0.0001 0.0001 0.0034 0.0000 0.0000 AT. 2 MG X -0.0012 0.0000 0.0000 0.0000 -0.0019 0.0008 Y 0.0000 0.0004 0.0022 0.0004 0.0000 0.0000 Z 0.0000 -0.0001 0.0001 0.0034 0.0000 0.0000 AT. 3 MG X 0.0012 0.0000 0.0000 0.0000 -0.0019 -0.0008 Y 0.0000 0.0004 -0.0022 0.0004 0.0000 0.0000 Z 0.0000 0.0001 0.0001 -0.0034 0.0000 0.0000 AT. 4 MG X 0.0012 0.0000 0.0000 0.0000 -0.0019 0.0008 Y 0.0000 0.0004 0.0022 -0.0004 0.0000 0.0000 Z 0.0000 -0.0001 0.0001 -0.0034 0.0000 0.0000 AT. 5 AL X -0.0001 0.0042 0.0000 0.0000 -0.0011 0.0000 Y -0.0001 -0.0065 0.0000 0.0000 -0.0009 0.0000 Z 0.0000 0.0000 -0.0001 0.0079 0.0000 -0.0003 AT. 6 AL X -0.0001 -0.0042 0.0000 0.0000 -0.0011 0.0000 Y 0.0001 -0.0065 0.0000 0.0000 0.0009 0.0000 Z 0.0000 0.0000 -0.0001 0.0079 0.0000 0.0003 AT. 7 AL X 0.0001 0.0042 0.0000 0.0000 -0.0011 0.0000 Y 0.0001 -0.0065 0.0000 0.0000 -0.0009 0.0000 Z 0.0000 0.0000 -0.0001 -0.0079 0.0000 -0.0003 AT. 8 AL X 0.0001 -0.0042 0.0000 0.0000 -0.0011 0.0000 Y -0.0001 -0.0065 0.0000 0.0000 0.0009 0.0000 Z 0.0000 0.0000 -0.0001 -0.0079 0.0000 0.0003 AT. 9 AL X 0.0000 0.0020 0.0000 0.0007 0.0015 0.0000 Y 0.0000 0.0000 0.0000 0.0035 -0.0041 0.0000 Z -0.0023 0.0000 -0.0004 0.0000 0.0000 0.0032 AT. 10 AL X 0.0000 0.0020 0.0000 -0.0007 0.0015 0.0000 Y 0.0000 0.0000 0.0000 -0.0035 -0.0041 0.0000 Z 0.0023 0.0000 -0.0004 0.0000 0.0000 0.0032 AT. 11 AL X 0.0000 -0.0020 0.0000 -0.0007 0.0015 0.0000 Y 0.0000 0.0000 0.0000 0.0035 0.0041 0.0000 Z 0.0023 0.0000 -0.0004 0.0000 0.0000 -0.0032 AT. 12 AL X 0.0000 -0.0020 0.0000 0.0007 0.0015 0.0000 Y 0.0000 0.0000 0.0000 -0.0035 0.0041 0.0000 Z -0.0023 0.0000 -0.0004 0.0000 0.0000 -0.0032 AT. 13 SI X 0.0259 0.0000 0.0000 0.0000 0.0250 0.0000 Y 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0029 0.0198 0.0000 0.0000 AT. 14 SI X -0.0259 0.0000 0.0000 0.0000 0.0250 0.0000 Y 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0029 -0.0198 0.0000 0.0000 AT. 15 SI X 0.0000 -0.0092 0.0000 0.0025 0.0003 0.0000 Y 0.0000 -0.0025 0.0000 0.0035 -0.0029 0.0000 Z -0.0045 0.0000 -0.0112 0.0000 0.0000 0.0129 AT. 16 SI X 0.0000 -0.0092 0.0000 -0.0025 0.0003 0.0000 Y 0.0000 -0.0025 0.0000 -0.0035 -0.0029 0.0000 Z 0.0045 0.0000 -0.0112 0.0000 0.0000 0.0129 AT. 17 SI X 0.0000 0.0092 0.0000 -0.0025 0.0003 0.0000 Y 0.0000 -0.0025 0.0000 0.0035 0.0029 0.0000 Z 0.0045 0.0000 -0.0112 0.0000 0.0000 -0.0129 AT. 18 SI X 0.0000 0.0092 0.0000 0.0025 0.0003 0.0000 Y 0.0000 -0.0025 0.0000 -0.0035 0.0029 0.0000 Z -0.0045 0.0000 -0.0112 0.0000 0.0000 -0.0129 AT. 19 SI X 0.0000 -0.0068 0.0000 0.0020 -0.0039 0.0000 Y 0.0000 0.0069 0.0000 -0.0044 0.0001 0.0000 Z 0.0049 0.0000 0.0127 0.0000 0.0000 0.0121 AT. 20 SI X 0.0000 -0.0068 0.0000 -0.0020 -0.0039 0.0000 Y 0.0000 0.0069 0.0000 0.0044 0.0001 0.0000 Z -0.0049 0.0000 0.0127 0.0000 0.0000 0.0121 AT. 21 SI X 0.0000 0.0068 0.0000 -0.0020 -0.0039 0.0000 Y 0.0000 0.0069 0.0000 -0.0044 -0.0001 0.0000 Z -0.0049 0.0000 0.0127 0.0000 0.0000 -0.0121 AT. 22 SI X 0.0000 0.0068 0.0000 0.0020 -0.0039 0.0000 Y 0.0000 0.0069 0.0000 0.0044 -0.0001 0.0000 Z 0.0049 0.0000 0.0127 0.0000 0.0000 -0.0121 AT. 23 O X 0.0039 -0.0085 -0.0076 0.0039 0.0029 -0.0077 Y -0.0009 0.0073 0.0074 -0.0040 -0.0009 0.0048 Z -0.0053 0.0148 0.0141 -0.0092 -0.0029 0.0143 AT. 24 O X 0.0039 -0.0085 0.0076 -0.0039 0.0029 0.0077 Y -0.0009 0.0073 -0.0074 0.0040 -0.0009 -0.0048 Z 0.0053 -0.0148 0.0141 -0.0092 0.0029 0.0143 AT. 25 O X 0.0039 0.0085 0.0076 -0.0039 0.0029 -0.0077 Y 0.0009 0.0073 0.0074 -0.0040 0.0009 -0.0048 Z 0.0053 0.0148 0.0141 -0.0092 0.0029 -0.0143 AT. 26 O X 0.0039 0.0085 -0.0076 0.0039 0.0029 0.0077 Y 0.0009 0.0073 -0.0074 0.0040 0.0009 0.0048 Z -0.0053 -0.0148 0.0141 -0.0092 -0.0029 -0.0143 AT. 27 O X -0.0039 -0.0085 -0.0076 -0.0039 0.0029 -0.0077 Y 0.0009 0.0073 0.0074 0.0040 -0.0009 0.0048 Z 0.0053 0.0148 0.0141 0.0092 -0.0029 0.0143 AT. 28 O X -0.0039 -0.0085 0.0076 0.0039 0.0029 0.0077 Y 0.0009 0.0073 -0.0074 -0.0040 -0.0009 -0.0048 Z -0.0053 -0.0148 0.0141 0.0092 0.0029 0.0143 AT. 29 O X -0.0039 0.0085 0.0076 0.0039 0.0029 -0.0077 Y -0.0009 0.0073 0.0074 0.0040 0.0009 -0.0048 Z -0.0053 0.0148 0.0141 0.0092 0.0029 -0.0143 AT. 30 O X -0.0039 0.0085 -0.0076 -0.0039 0.0029 0.0077 Y -0.0009 0.0073 -0.0074 -0.0040 0.0009 0.0048 Z 0.0053 -0.0148 0.0141 0.0092 -0.0029 -0.0143 AT. 31 O X -0.0107 0.0017 -0.0017 -0.0071 -0.0104 0.0002 Y -0.0132 0.0006 -0.0016 -0.0091 -0.0121 0.0026 Z -0.0145 0.0010 -0.0011 -0.0137 -0.0153 0.0040 AT. 32 O X -0.0107 0.0017 0.0017 0.0071 -0.0104 -0.0002 Y -0.0132 0.0006 0.0016 0.0091 -0.0121 -0.0026 Z 0.0145 -0.0010 -0.0011 -0.0137 0.0153 0.0040 AT. 33 O X -0.0107 -0.0017 0.0017 0.0071 -0.0104 0.0002 Y 0.0132 0.0006 -0.0016 -0.0091 0.0121 -0.0026 Z 0.0145 0.0010 -0.0011 -0.0137 0.0153 -0.0040 AT. 34 O X -0.0107 -0.0017 -0.0017 -0.0071 -0.0104 -0.0002 Y 0.0132 0.0006 0.0016 0.0091 0.0121 0.0026 Z -0.0145 -0.0010 -0.0011 -0.0137 -0.0153 -0.0040 AT. 35 O X 0.0107 0.0017 -0.0017 0.0071 -0.0104 0.0002 Y 0.0132 0.0006 -0.0016 0.0091 -0.0121 0.0026 Z 0.0145 0.0010 -0.0011 0.0137 -0.0153 0.0040 AT. 36 O X 0.0107 0.0017 0.0017 -0.0071 -0.0104 -0.0002 Y 0.0132 0.0006 0.0016 -0.0091 -0.0121 -0.0026 Z -0.0145 -0.0010 -0.0011 0.0137 0.0153 0.0040 AT. 37 O X 0.0107 -0.0017 0.0017 -0.0071 -0.0104 0.0002 Y -0.0132 0.0006 -0.0016 0.0091 0.0121 -0.0026 Z -0.0145 0.0010 -0.0011 0.0137 0.0153 -0.0040 AT. 38 O X 0.0107 -0.0017 -0.0017 0.0071 -0.0104 -0.0002 Y -0.0132 0.0006 0.0016 -0.0091 0.0121 0.0026 Z 0.0145 -0.0010 -0.0011 0.0137 -0.0153 -0.0040 AT. 39 O X -0.0025 -0.0101 -0.0099 -0.0064 0.0009 0.0085 Y -0.0028 -0.0051 -0.0039 -0.0022 0.0001 0.0042 Z -0.0056 -0.0150 -0.0152 -0.0108 0.0005 0.0139 AT. 40 O X -0.0025 -0.0101 0.0099 0.0064 0.0009 -0.0085 Y -0.0028 -0.0051 0.0039 0.0022 0.0001 -0.0042 Z 0.0056 0.0150 -0.0152 -0.0108 -0.0005 0.0139 AT. 41 O X -0.0025 0.0101 0.0099 0.0064 0.0009 0.0085 Y 0.0028 -0.0051 -0.0039 -0.0022 -0.0001 -0.0042 Z 0.0056 -0.0150 -0.0152 -0.0108 -0.0005 -0.0139 AT. 42 O X -0.0025 0.0101 -0.0099 -0.0064 0.0009 -0.0085 Y 0.0028 -0.0051 0.0039 0.0022 -0.0001 0.0042 Z -0.0056 0.0150 -0.0152 -0.0108 0.0005 -0.0139 AT. 43 O X 0.0025 -0.0101 -0.0099 0.0064 0.0009 0.0085 Y 0.0028 -0.0051 -0.0039 0.0022 0.0001 0.0042 Z 0.0056 -0.0150 -0.0152 0.0108 0.0005 0.0139 AT. 44 O X 0.0025 -0.0101 0.0099 -0.0064 0.0009 -0.0085 Y 0.0028 -0.0051 0.0039 -0.0022 0.0001 -0.0042 Z -0.0056 0.0150 -0.0152 0.0108 -0.0005 0.0139 AT. 45 O X 0.0025 0.0101 0.0099 -0.0064 0.0009 0.0085 Y -0.0028 -0.0051 -0.0039 0.0022 -0.0001 -0.0042 Z -0.0056 -0.0150 -0.0152 0.0108 -0.0005 -0.0139 AT. 46 O X 0.0025 0.0101 -0.0099 0.0064 0.0009 -0.0085 Y -0.0028 -0.0051 0.0039 -0.0022 -0.0001 0.0042 Z 0.0056 0.0150 -0.0152 0.0108 0.0005 -0.0139 AT. 47 O X 0.0000 0.0012 0.0000 0.0043 0.0075 0.0000 Y 0.0000 -0.0002 0.0000 0.0004 0.0007 0.0000 Z 0.0004 0.0000 -0.0001 0.0000 0.0000 -0.0012 AT. 48 O X 0.0000 0.0012 0.0000 -0.0043 0.0075 0.0000 Y 0.0000 -0.0002 0.0000 -0.0004 0.0007 0.0000 Z -0.0004 0.0000 -0.0001 0.0000 0.0000 -0.0012 AT. 49 O X 0.0000 -0.0012 0.0000 -0.0043 0.0075 0.0000 Y 0.0000 -0.0002 0.0000 0.0004 -0.0007 0.0000 Z -0.0004 0.0000 -0.0001 0.0000 0.0000 0.0012 AT. 50 O X 0.0000 -0.0012 0.0000 0.0043 0.0075 0.0000 Y 0.0000 -0.0002 0.0000 -0.0004 -0.0007 0.0000 Z 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0012 AT. 51 O X 0.0000 0.0026 0.0000 0.0046 -0.0079 0.0000 Y 0.0000 -0.0023 0.0000 -0.0037 0.0061 0.0000 Z -0.0012 0.0000 0.0012 0.0000 0.0000 -0.0020 AT. 52 O X 0.0000 0.0026 0.0000 -0.0046 -0.0079 0.0000 Y 0.0000 -0.0023 0.0000 0.0037 0.0061 0.0000 Z 0.0012 0.0000 0.0012 0.0000 0.0000 -0.0020 AT. 53 O X 0.0000 -0.0026 0.0000 -0.0046 -0.0079 0.0000 Y 0.0000 -0.0023 0.0000 -0.0037 -0.0061 0.0000 Z 0.0012 0.0000 0.0012 0.0000 0.0000 0.0020 AT. 54 O X 0.0000 -0.0026 0.0000 0.0046 -0.0079 0.0000 Y 0.0000 -0.0023 0.0000 0.0037 -0.0061 0.0000 Z -0.0012 0.0000 0.0012 0.0000 0.0000 0.0020 AT. 55 O X 0.0000 -0.0004 0.0000 -0.0002 0.0004 0.0000 Y 0.0000 -0.0002 0.0000 -0.0001 0.0004 0.0000 Z 0.0001 0.0000 -0.0009 0.0000 0.0000 -0.0019 AT. 56 O X 0.0000 -0.0004 0.0000 0.0002 0.0004 0.0000 Y 0.0000 -0.0002 0.0000 0.0001 0.0004 0.0000 Z -0.0001 0.0000 -0.0009 0.0000 0.0000 -0.0019 AT. 57 O X 0.0000 0.0004 0.0000 0.0002 0.0004 0.0000 Y 0.0000 -0.0002 0.0000 -0.0001 -0.0004 0.0000 Z -0.0001 0.0000 -0.0009 0.0000 0.0000 0.0019 AT. 58 O X 0.0000 0.0004 0.0000 -0.0002 0.0004 0.0000 Y 0.0000 -0.0002 0.0000 0.0001 -0.0004 0.0000 Z 0.0001 0.0000 -0.0009 0.0000 0.0000 0.0019 FREQ(CM**-1) 1128.96 1130.74 1149.64 1156.64 1170.01 1175.56 AT. 1 MG X 0.0005 0.0000 0.0000 0.0003 0.0000 0.0008 Y 0.0000 0.0001 0.0007 0.0000 0.0008 0.0000 Z 0.0000 0.0001 -0.0009 0.0000 0.0009 0.0000 AT. 2 MG X -0.0005 0.0000 0.0000 0.0003 0.0000 0.0008 Y 0.0000 -0.0001 0.0007 0.0000 0.0008 0.0000 Z 0.0000 0.0001 0.0009 0.0000 -0.0009 0.0000 AT. 3 MG X -0.0005 0.0000 0.0000 0.0003 0.0000 0.0008 Y 0.0000 -0.0001 0.0007 0.0000 0.0008 0.0000 Z 0.0000 -0.0001 -0.0009 0.0000 0.0009 0.0000 AT. 4 MG X 0.0005 0.0000 0.0000 0.0003 0.0000 0.0008 Y 0.0000 0.0001 0.0007 0.0000 0.0008 0.0000 Z 0.0000 -0.0001 0.0009 0.0000 -0.0009 0.0000 AT. 5 AL X 0.0000 0.0000 0.0006 0.0012 0.0024 -0.0010 Y 0.0000 0.0000 -0.0021 0.0014 0.0001 0.0036 Z 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 AT. 6 AL X 0.0000 0.0000 -0.0006 0.0012 -0.0024 -0.0010 Y 0.0000 0.0000 -0.0021 -0.0014 0.0001 -0.0036 Z -0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 AT. 7 AL X 0.0000 0.0000 0.0006 0.0012 0.0024 -0.0010 Y 0.0000 0.0000 -0.0021 0.0014 0.0001 0.0036 Z -0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 AT. 8 AL X 0.0000 0.0000 -0.0006 0.0012 -0.0024 -0.0010 Y 0.0000 0.0000 -0.0021 -0.0014 0.0001 -0.0036 Z 0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 AT. 9 AL X -0.0060 0.0058 0.0053 -0.0063 0.0044 -0.0011 Y 0.0022 -0.0021 -0.0030 0.0018 0.0017 0.0018 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 10 AL X 0.0060 -0.0058 0.0053 -0.0063 0.0044 -0.0011 Y -0.0022 0.0021 -0.0030 0.0018 0.0017 0.0018 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 11 AL X -0.0060 -0.0058 -0.0053 -0.0063 -0.0044 -0.0011 Y -0.0022 -0.0021 -0.0030 -0.0018 0.0017 -0.0018 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 12 AL X 0.0060 0.0058 -0.0053 -0.0063 -0.0044 -0.0011 Y 0.0022 0.0021 -0.0030 -0.0018 0.0017 -0.0018 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0037 0.0000 0.0004 Y 0.0000 0.0000 0.0026 0.0000 0.0000 0.0000 Z 0.0000 0.0026 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0037 0.0000 0.0004 Y 0.0000 0.0000 0.0026 0.0000 0.0000 0.0000 Z 0.0000 -0.0026 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X -0.0075 0.0080 0.0083 -0.0066 -0.0012 -0.0029 Y 0.0095 -0.0095 -0.0050 0.0106 -0.0083 -0.0064 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 16 SI X 0.0075 -0.0080 0.0083 -0.0066 -0.0012 -0.0029 Y -0.0095 0.0095 -0.0050 0.0106 -0.0083 -0.0064 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 17 SI X -0.0075 -0.0080 -0.0083 -0.0066 0.0012 -0.0029 Y -0.0095 -0.0095 -0.0050 -0.0106 -0.0083 0.0064 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 18 SI X 0.0075 0.0080 -0.0083 -0.0066 0.0012 -0.0029 Y 0.0095 0.0095 -0.0050 -0.0106 -0.0083 0.0064 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 19 SI X 0.0078 -0.0074 0.0046 -0.0045 0.0057 -0.0062 Y 0.0016 -0.0015 0.0054 -0.0015 -0.0043 -0.0085 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X -0.0078 0.0074 0.0046 -0.0045 0.0057 -0.0062 Y -0.0016 0.0015 0.0054 -0.0015 -0.0043 -0.0085 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 21 SI X 0.0078 0.0074 -0.0046 -0.0045 -0.0057 -0.0062 Y -0.0016 -0.0015 0.0054 0.0015 -0.0043 0.0085 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 22 SI X -0.0078 -0.0074 -0.0046 -0.0045 -0.0057 -0.0062 Y 0.0016 0.0015 0.0054 0.0015 -0.0043 0.0085 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 23 O X -0.0001 0.0004 -0.0014 -0.0006 0.0008 -0.0016 Y -0.0005 -0.0012 0.0020 0.0011 -0.0010 0.0032 Z -0.0002 -0.0012 0.0029 0.0009 -0.0010 0.0028 AT. 24 O X 0.0001 -0.0004 -0.0014 -0.0006 0.0008 -0.0016 Y 0.0005 0.0012 0.0020 0.0011 -0.0010 0.0032 Z -0.0002 -0.0012 -0.0029 -0.0009 0.0010 -0.0028 AT. 25 O X -0.0001 -0.0004 0.0014 -0.0006 -0.0008 -0.0016 Y 0.0005 -0.0012 0.0020 -0.0011 -0.0010 -0.0032 Z 0.0002 -0.0012 0.0029 -0.0009 -0.0010 -0.0028 AT. 26 O X 0.0001 0.0004 0.0014 -0.0006 -0.0008 -0.0016 Y -0.0005 0.0012 0.0020 -0.0011 -0.0010 -0.0032 Z 0.0002 -0.0012 -0.0029 0.0009 0.0010 0.0028 AT. 27 O X 0.0001 -0.0004 -0.0014 -0.0006 0.0008 -0.0016 Y 0.0005 0.0012 0.0020 0.0011 -0.0010 0.0032 Z 0.0002 0.0012 0.0029 0.0009 -0.0010 0.0028 AT. 28 O X -0.0001 0.0004 -0.0014 -0.0006 0.0008 -0.0016 Y -0.0005 -0.0012 0.0020 0.0011 -0.0010 0.0032 Z 0.0002 0.0012 -0.0029 -0.0009 0.0010 -0.0028 AT. 29 O X 0.0001 0.0004 0.0014 -0.0006 -0.0008 -0.0016 Y -0.0005 0.0012 0.0020 -0.0011 -0.0010 -0.0032 Z -0.0002 0.0012 0.0029 -0.0009 -0.0010 -0.0028 AT. 30 O X -0.0001 -0.0004 0.0014 -0.0006 -0.0008 -0.0016 Y 0.0005 -0.0012 0.0020 -0.0011 -0.0010 -0.0032 Z -0.0002 0.0012 -0.0029 0.0009 0.0010 0.0028 AT. 31 O X -0.0008 -0.0015 -0.0015 -0.0020 -0.0002 -0.0008 Y -0.0005 -0.0014 -0.0018 -0.0021 -0.0002 0.0010 Z -0.0004 -0.0018 -0.0017 -0.0023 0.0002 0.0009 AT. 32 O X 0.0008 0.0015 -0.0015 -0.0020 -0.0002 -0.0008 Y 0.0005 0.0014 -0.0018 -0.0021 -0.0002 0.0010 Z -0.0004 -0.0018 0.0017 0.0023 -0.0002 -0.0009 AT. 33 O X -0.0008 0.0015 0.0015 -0.0020 0.0002 -0.0008 Y 0.0005 -0.0014 -0.0018 0.0021 -0.0002 -0.0010 Z 0.0004 -0.0018 -0.0017 0.0023 0.0002 -0.0009 AT. 34 O X 0.0008 -0.0015 0.0015 -0.0020 0.0002 -0.0008 Y -0.0005 0.0014 -0.0018 0.0021 -0.0002 -0.0010 Z 0.0004 -0.0018 0.0017 -0.0023 -0.0002 0.0009 AT. 35 O X 0.0008 0.0015 -0.0015 -0.0020 -0.0002 -0.0008 Y 0.0005 0.0014 -0.0018 -0.0021 -0.0002 0.0010 Z 0.0004 0.0018 -0.0017 -0.0023 0.0002 0.0009 AT. 36 O X -0.0008 -0.0015 -0.0015 -0.0020 -0.0002 -0.0008 Y -0.0005 -0.0014 -0.0018 -0.0021 -0.0002 0.0010 Z 0.0004 0.0018 0.0017 0.0023 -0.0002 -0.0009 AT. 37 O X 0.0008 -0.0015 0.0015 -0.0020 0.0002 -0.0008 Y -0.0005 0.0014 -0.0018 0.0021 -0.0002 -0.0010 Z -0.0004 0.0018 -0.0017 0.0023 0.0002 -0.0009 AT. 38 O X -0.0008 0.0015 0.0015 -0.0020 0.0002 -0.0008 Y 0.0005 -0.0014 -0.0018 0.0021 -0.0002 -0.0010 Z -0.0004 0.0018 0.0017 -0.0023 -0.0002 0.0009 AT. 39 O X -0.0002 0.0005 -0.0011 -0.0022 -0.0024 0.0013 Y 0.0010 0.0010 -0.0003 -0.0021 -0.0012 0.0001 Z 0.0007 0.0012 -0.0006 -0.0028 -0.0026 0.0019 AT. 40 O X 0.0002 -0.0005 -0.0011 -0.0022 -0.0024 0.0013 Y -0.0010 -0.0010 -0.0003 -0.0021 -0.0012 0.0001 Z 0.0007 0.0012 0.0006 0.0028 0.0026 -0.0019 AT. 41 O X -0.0002 -0.0005 0.0011 -0.0022 0.0024 0.0013 Y -0.0010 0.0010 -0.0003 0.0021 -0.0012 -0.0001 Z -0.0007 0.0012 -0.0006 0.0028 -0.0026 -0.0019 AT. 42 O X 0.0002 0.0005 0.0011 -0.0022 0.0024 0.0013 Y 0.0010 -0.0010 -0.0003 0.0021 -0.0012 -0.0001 Z -0.0007 0.0012 0.0006 -0.0028 0.0026 0.0019 AT. 43 O X 0.0002 -0.0005 -0.0011 -0.0022 -0.0024 0.0013 Y -0.0010 -0.0010 -0.0003 -0.0021 -0.0012 0.0001 Z -0.0007 -0.0012 -0.0006 -0.0028 -0.0026 0.0019 AT. 44 O X -0.0002 0.0005 -0.0011 -0.0022 -0.0024 0.0013 Y 0.0010 0.0010 -0.0003 -0.0021 -0.0012 0.0001 Z -0.0007 -0.0012 0.0006 0.0028 0.0026 -0.0019 AT. 45 O X 0.0002 0.0005 0.0011 -0.0022 0.0024 0.0013 Y 0.0010 -0.0010 -0.0003 0.0021 -0.0012 -0.0001 Z 0.0007 -0.0012 -0.0006 0.0028 -0.0026 -0.0019 AT. 46 O X -0.0002 -0.0005 0.0011 -0.0022 0.0024 0.0013 Y -0.0010 0.0010 -0.0003 0.0021 -0.0012 -0.0001 Z 0.0007 -0.0012 0.0006 -0.0028 0.0026 0.0019 AT. 47 O X -0.0174 0.0160 -0.0095 0.0163 -0.0234 0.0060 Y -0.0028 0.0026 -0.0019 0.0037 -0.0046 0.0005 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 48 O X 0.0174 -0.0160 -0.0095 0.0163 -0.0234 0.0060 Y 0.0028 -0.0026 -0.0019 0.0037 -0.0046 0.0005 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 49 O X -0.0174 -0.0160 0.0095 0.0163 0.0234 0.0060 Y 0.0028 0.0026 -0.0019 -0.0037 -0.0046 -0.0005 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 50 O X 0.0174 0.0160 0.0095 0.0163 0.0234 0.0060 Y -0.0028 -0.0026 -0.0019 -0.0037 -0.0046 -0.0005 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 51 O X 0.0214 -0.0216 -0.0223 0.0209 -0.0021 0.0037 Y -0.0190 0.0192 0.0211 -0.0194 0.0017 -0.0048 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 52 O X -0.0214 0.0216 -0.0223 0.0209 -0.0021 0.0037 Y 0.0190 -0.0192 0.0211 -0.0194 0.0017 -0.0048 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 53 O X 0.0214 0.0216 0.0223 0.0209 0.0021 0.0037 Y 0.0190 0.0192 0.0211 0.0194 0.0017 0.0048 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 54 O X -0.0214 -0.0216 0.0223 0.0209 0.0021 0.0037 Y -0.0190 -0.0192 0.0211 0.0194 0.0017 0.0048 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 55 O X -0.0029 0.0031 -0.0041 -0.0030 0.0087 0.0104 Y -0.0093 0.0095 -0.0143 -0.0075 0.0257 0.0324 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 56 O X 0.0029 -0.0031 -0.0041 -0.0030 0.0087 0.0104 Y 0.0093 -0.0095 -0.0143 -0.0075 0.0257 0.0324 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 57 O X -0.0029 -0.0031 0.0041 -0.0030 -0.0087 0.0104 Y 0.0093 0.0095 -0.0143 0.0075 0.0257 -0.0324 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 58 O X 0.0029 0.0031 0.0041 -0.0030 -0.0087 0.0104 Y -0.0093 -0.0095 -0.0143 0.0075 0.0257 -0.0324 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 FREQ(CM**-1) 1176.13 1176.76 1190.96 1194.94 1209.86 1212.61 AT. 1 MG X 0.0000 0.0010 0.0000 0.0005 0.0015 0.0000 Y -0.0008 0.0000 -0.0007 0.0000 0.0000 -0.0017 Z 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 AT. 2 MG X 0.0000 -0.0010 0.0000 0.0005 -0.0015 0.0000 Y 0.0008 0.0000 -0.0007 0.0000 0.0000 0.0017 Z 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 AT. 3 MG X 0.0000 -0.0010 0.0000 0.0005 -0.0015 0.0000 Y 0.0008 0.0000 -0.0007 0.0000 0.0000 0.0017 Z 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 AT. 4 MG X 0.0000 0.0010 0.0000 0.0005 0.0015 0.0000 Y -0.0008 0.0000 -0.0007 0.0000 0.0000 -0.0017 Z 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 AT. 5 AL X 0.0000 0.0000 -0.0010 0.0020 0.0000 0.0000 Y 0.0000 0.0000 -0.0002 -0.0015 0.0000 0.0000 Z 0.0011 0.0032 0.0000 0.0000 -0.0006 -0.0010 AT. 6 AL X 0.0000 0.0000 0.0010 0.0020 0.0000 0.0000 Y 0.0000 0.0000 -0.0002 0.0015 0.0000 0.0000 Z 0.0011 -0.0032 0.0000 0.0000 0.0006 -0.0010 AT. 7 AL X 0.0000 0.0000 -0.0010 0.0020 0.0000 0.0000 Y 0.0000 0.0000 -0.0002 -0.0015 0.0000 0.0000 Z -0.0011 -0.0032 0.0000 0.0000 0.0006 0.0010 AT. 8 AL X 0.0000 0.0000 0.0010 0.0020 0.0000 0.0000 Y 0.0000 0.0000 -0.0002 0.0015 0.0000 0.0000 Z -0.0011 0.0032 0.0000 0.0000 -0.0006 0.0010 AT. 9 AL X -0.0025 -0.0042 0.0013 -0.0033 0.0013 -0.0038 Y 0.0025 0.0013 0.0011 -0.0025 0.0034 -0.0017 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 10 AL X 0.0025 0.0042 0.0013 -0.0033 -0.0013 0.0038 Y -0.0025 -0.0013 0.0011 -0.0025 -0.0034 0.0017 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 11 AL X 0.0025 -0.0042 -0.0013 -0.0033 0.0013 0.0038 Y 0.0025 -0.0013 0.0011 0.0025 -0.0034 -0.0017 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 12 AL X -0.0025 0.0042 -0.0013 -0.0033 -0.0013 -0.0038 Y -0.0025 0.0013 0.0011 0.0025 0.0034 0.0017 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 -0.0079 0.0000 0.0000 Y 0.0000 0.0000 -0.0052 0.0000 0.0000 0.0000 Z -0.0035 0.0000 0.0000 0.0000 0.0000 0.0044 AT. 14 SI X 0.0000 0.0000 0.0000 -0.0079 0.0000 0.0000 Y 0.0000 0.0000 -0.0052 0.0000 0.0000 0.0000 Z 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0044 AT. 15 SI X -0.0061 -0.0043 -0.0046 0.0067 -0.0055 0.0007 Y -0.0037 -0.0074 0.0079 -0.0024 0.0054 -0.0087 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 16 SI X 0.0061 0.0043 -0.0046 0.0067 0.0055 -0.0007 Y 0.0037 0.0074 0.0079 -0.0024 -0.0054 0.0087 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 17 SI X 0.0061 -0.0043 0.0046 0.0067 -0.0055 -0.0007 Y -0.0037 0.0074 0.0079 0.0024 -0.0054 -0.0087 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 18 SI X -0.0061 0.0043 0.0046 0.0067 0.0055 0.0007 Y 0.0037 -0.0074 0.0079 0.0024 0.0054 0.0087 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 19 SI X -0.0074 -0.0015 0.0117 -0.0108 -0.0129 0.0103 Y -0.0072 -0.0065 0.0039 0.0012 -0.0015 -0.0024 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X 0.0074 0.0015 0.0117 -0.0108 0.0129 -0.0103 Y 0.0072 0.0065 0.0039 0.0012 0.0015 0.0024 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 21 SI X 0.0074 -0.0015 -0.0117 -0.0108 -0.0129 -0.0103 Y -0.0072 0.0065 0.0039 -0.0012 0.0015 -0.0024 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 22 SI X -0.0074 0.0015 -0.0117 -0.0108 0.0129 0.0103 Y 0.0072 -0.0065 0.0039 -0.0012 -0.0015 0.0024 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 23 O X 0.0011 -0.0013 -0.0018 -0.0021 0.0002 -0.0004 Y -0.0005 0.0012 0.0009 -0.0006 0.0001 0.0015 Z -0.0016 0.0022 0.0017 0.0012 -0.0008 0.0011 AT. 24 O X -0.0011 0.0013 -0.0018 -0.0021 -0.0002 0.0004 Y 0.0005 -0.0012 0.0009 -0.0006 -0.0001 -0.0015 Z -0.0016 0.0022 -0.0017 -0.0012 -0.0008 0.0011 AT. 25 O X -0.0011 -0.0013 0.0018 -0.0021 0.0002 0.0004 Y -0.0005 -0.0012 0.0009 0.0006 -0.0001 0.0015 Z -0.0016 -0.0022 0.0017 -0.0012 0.0008 0.0011 AT. 26 O X 0.0011 0.0013 0.0018 -0.0021 -0.0002 -0.0004 Y 0.0005 0.0012 0.0009 0.0006 0.0001 -0.0015 Z -0.0016 -0.0022 -0.0017 0.0012 0.0008 0.0011 AT. 27 O X -0.0011 0.0013 -0.0018 -0.0021 -0.0002 0.0004 Y 0.0005 -0.0012 0.0009 -0.0006 -0.0001 -0.0015 Z 0.0016 -0.0022 0.0017 0.0012 0.0008 -0.0011 AT. 28 O X 0.0011 -0.0013 -0.0018 -0.0021 0.0002 -0.0004 Y -0.0005 0.0012 0.0009 -0.0006 0.0001 0.0015 Z 0.0016 -0.0022 -0.0017 -0.0012 0.0008 -0.0011 AT. 29 O X 0.0011 0.0013 0.0018 -0.0021 -0.0002 -0.0004 Y 0.0005 0.0012 0.0009 0.0006 0.0001 -0.0015 Z 0.0016 0.0022 0.0017 -0.0012 -0.0008 -0.0011 AT. 30 O X -0.0011 -0.0013 0.0018 -0.0021 0.0002 0.0004 Y -0.0005 -0.0012 0.0009 0.0006 -0.0001 0.0015 Z 0.0016 0.0022 -0.0017 0.0012 -0.0008 -0.0011 AT. 31 O X 0.0003 0.0005 0.0011 0.0033 0.0012 -0.0012 Y 0.0014 0.0004 0.0042 0.0035 -0.0006 -0.0025 Z 0.0024 0.0004 0.0034 0.0039 -0.0006 -0.0030 AT. 32 O X -0.0003 -0.0005 0.0011 0.0033 -0.0012 0.0012 Y -0.0014 -0.0004 0.0042 0.0035 0.0006 0.0025 Z 0.0024 0.0004 -0.0034 -0.0039 -0.0006 -0.0030 AT. 33 O X -0.0003 0.0005 -0.0011 0.0033 0.0012 0.0012 Y 0.0014 -0.0004 0.0042 -0.0035 0.0006 -0.0025 Z 0.0024 -0.0004 0.0034 -0.0039 0.0006 -0.0030 AT. 34 O X 0.0003 -0.0005 -0.0011 0.0033 -0.0012 -0.0012 Y -0.0014 0.0004 0.0042 -0.0035 -0.0006 0.0025 Z 0.0024 -0.0004 -0.0034 0.0039 0.0006 -0.0030 AT. 35 O X -0.0003 -0.0005 0.0011 0.0033 -0.0012 0.0012 Y -0.0014 -0.0004 0.0042 0.0035 0.0006 0.0025 Z -0.0024 -0.0004 0.0034 0.0039 0.0006 0.0030 AT. 36 O X 0.0003 0.0005 0.0011 0.0033 0.0012 -0.0012 Y 0.0014 0.0004 0.0042 0.0035 -0.0006 -0.0025 Z -0.0024 -0.0004 -0.0034 -0.0039 0.0006 0.0030 AT. 37 O X 0.0003 -0.0005 -0.0011 0.0033 -0.0012 -0.0012 Y -0.0014 0.0004 0.0042 -0.0035 -0.0006 0.0025 Z -0.0024 0.0004 0.0034 -0.0039 -0.0006 0.0030 AT. 38 O X -0.0003 0.0005 -0.0011 0.0033 0.0012 0.0012 Y 0.0014 -0.0004 0.0042 -0.0035 0.0006 -0.0025 Z -0.0024 0.0004 -0.0034 0.0039 -0.0006 0.0030 AT. 39 O X 0.0003 -0.0023 0.0013 -0.0008 -0.0017 -0.0007 Y 0.0013 -0.0016 0.0011 0.0013 0.0000 0.0008 Z 0.0009 -0.0036 0.0017 0.0005 -0.0010 -0.0002 AT. 40 O X -0.0003 0.0023 0.0013 -0.0008 0.0017 0.0007 Y -0.0013 0.0016 0.0011 0.0013 0.0000 -0.0008 Z 0.0009 -0.0036 -0.0017 -0.0005 -0.0010 -0.0002 AT. 41 O X -0.0003 -0.0023 -0.0013 -0.0008 -0.0017 0.0007 Y 0.0013 0.0016 0.0011 -0.0013 0.0000 0.0008 Z 0.0009 0.0036 0.0017 -0.0005 0.0010 -0.0002 AT. 42 O X 0.0003 0.0023 -0.0013 -0.0008 0.0017 -0.0007 Y -0.0013 -0.0016 0.0011 -0.0013 0.0000 -0.0008 Z 0.0009 0.0036 -0.0017 0.0005 0.0010 -0.0002 AT. 43 O X -0.0003 0.0023 0.0013 -0.0008 0.0017 0.0007 Y -0.0013 0.0016 0.0011 0.0013 0.0000 -0.0008 Z -0.0009 0.0036 0.0017 0.0005 0.0010 0.0002 AT. 44 O X 0.0003 -0.0023 0.0013 -0.0008 -0.0017 -0.0007 Y 0.0013 -0.0016 0.0011 0.0013 0.0000 0.0008 Z -0.0009 0.0036 -0.0017 -0.0005 0.0010 0.0002 AT. 45 O X 0.0003 0.0023 -0.0013 -0.0008 0.0017 -0.0007 Y -0.0013 -0.0016 0.0011 -0.0013 0.0000 -0.0008 Z -0.0009 -0.0036 0.0017 -0.0005 -0.0010 0.0002 AT. 46 O X -0.0003 -0.0023 -0.0013 -0.0008 -0.0017 0.0007 Y 0.0013 0.0016 0.0011 -0.0013 0.0000 0.0008 Z -0.0009 -0.0036 -0.0017 0.0005 -0.0010 0.0002 AT. 47 O X 0.0095 -0.0074 -0.0228 0.0284 0.0277 -0.0272 Y 0.0010 -0.0019 -0.0030 0.0044 0.0046 -0.0048 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 48 O X -0.0095 0.0074 -0.0228 0.0284 -0.0277 0.0272 Y -0.0010 0.0019 -0.0030 0.0044 -0.0046 0.0048 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 49 O X -0.0095 -0.0074 0.0228 0.0284 0.0277 0.0272 Y 0.0010 0.0019 -0.0030 -0.0044 -0.0046 -0.0048 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 50 O X 0.0095 0.0074 0.0228 0.0284 -0.0277 -0.0272 Y -0.0010 -0.0019 -0.0030 -0.0044 0.0046 0.0048 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 51 O X 0.0128 0.0067 0.0115 -0.0116 0.0138 -0.0066 Y -0.0114 -0.0063 -0.0092 0.0101 -0.0117 0.0059 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 52 O X -0.0128 -0.0067 0.0115 -0.0116 -0.0138 0.0066 Y 0.0114 0.0063 -0.0092 0.0101 0.0117 -0.0059 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 53 O X -0.0128 0.0067 -0.0115 -0.0116 0.0138 0.0066 Y -0.0114 0.0063 -0.0092 -0.0101 0.0117 0.0059 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 54 O X 0.0128 -0.0067 -0.0115 -0.0116 -0.0138 -0.0066 Y 0.0114 -0.0063 -0.0092 -0.0101 -0.0117 -0.0059 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 55 O X 0.0088 0.0102 -0.0051 -0.0022 0.0005 0.0047 Y 0.0283 0.0322 -0.0166 -0.0047 0.0004 0.0163 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 56 O X -0.0088 -0.0102 -0.0051 -0.0022 -0.0005 -0.0047 Y -0.0283 -0.0322 -0.0166 -0.0047 -0.0004 -0.0163 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 57 O X -0.0088 0.0102 0.0051 -0.0022 0.0005 -0.0047 Y 0.0283 -0.0322 -0.0166 0.0047 -0.0004 0.0163 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 58 O X 0.0088 -0.0102 0.0051 -0.0022 -0.0005 0.0047 Y -0.0283 0.0322 -0.0166 0.0047 0.0004 -0.0163 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ******************************************************************************* VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP] TO MODES 135.8 [ 4;B2G] 142.7 [ 5;B3G] 163.7 [ 6;B1U] 168.7 [ 7;AU ] 170.9 [ 8;B3G] 184.1 [ 9;B1G] 188.2 [ 10;B3U] 191.2 [ 11;B2G] 191.6 [ 12;AG ] 193.4 [ 13;B3G] 226.4 [ 14;B2U] 232.4 [ 15;B2G] 233.4 [ 16;AG ] 241.4 [ 17;B3U] 243.9 [ 18;B1G] 249.3 [ 19;B2U] 251.0 [ 20;B3U] 252.4 [ 21;B1U] 254.7 [ 22;B3G] 265.3 [ 23;B3G] 266.9 [ 24;AU ] 271.2 [ 25;B1G] 272.7 [ 26;B2G] 275.8 [ 27;B3U] 277.7 [ 28;B1U] 278.4 [ 29;B2U] 281.4 [ 30;AU ] 288.2 [ 31;B1U] 291.8 [ 32;B2G] 306.6 [ 33;B3G] 310.8 [ 34;AU ] 318.0 [ 35;B2G] 351.0 [ 36;B3G] 352.0 [ 37;AG ] 352.4 [ 38;B3U] 353.5 [ 39;B1G] 356.1 [ 40;B1U] 359.4 [ 41;B1G] 363.5 [ 42;B1U] 367.0 [ 43;B2U] 374.2 [ 44;B2G] 382.3 [ 45;B3G] 382.9 [ 46;AG ] 384.3 [ 47;AU ] 384.9 [ 48;B2U] 390.7 [ 49;B1G] 390.8 [ 50;B3U] 414.6 [ 51;B2G] 420.9 [ 52;B1U] 427.7 [ 53;B1G] 428.4 [ 54;AG ] 428.7 [ 55;B3G] 429.0 [ 56;B2U] 429.2 [ 57;AU ] 435.4 [ 58;B1G] 440.6 [ 59;B3G] 452.6 [ 60;AG ] 463.5 [ 61;AU ] 470.5 [ 62;B2U] 474.8 [ 63;AG ] 475.0 [ 64;B2G] 477.0 [ 65;B3U] 489.9 [ 66;B3U] 492.3 [ 67;B1U] 492.6 [ 68;B1G] 516.0 [ 69;B3U] 516.3 [ 70;B1G] 517.5 [ 71;B2U] 522.3 [ 72;AG ] 523.4 [ 73;B2U] 532.8 [ 74;B1U] 533.0 [ 75;AG ] 534.6 [ 76;AU ] 544.3 [ 77;B3G] 546.4 [ 78;B3U] 555.0 [ 79;B2G] 572.2 [ 80;B2G] 582.9 [ 81;B2U] 589.7 [ 82;B3U] 600.2 [ 83;B2U] 610.5 [ 84;B1G] 620.8 [ 85;B3U] 626.4 [ 86;AG ] 646.7 [ 87;B2U] 662.9 [ 88;B2G] 664.8 [ 89;B1G] 670.0 [ 90;B3G] 672.7 [ 91;AU ] 684.5 [ 92;AU ] 688.4 [ 93;B3G] 700.7 [ 94;B1U] 704.8 [ 95;AG ] 712.1 [ 96;B3G] 715.5 [ 97;B1G] 716.7 [ 98;B1U] 717.0 [ 99;B3U] 719.6 [ 100;B2G] 721.4 [ 101;B3U] 732.7 [ 102;B1U] 766.5 [ 103;B2U] 778.7 [ 104;AU ] 800.1 [ 105;B1G] 808.9 [ 106;AG ] 821.8 [ 107;B2U] 822.6 [ 108;B1U] 825.3 [ 109;B1G] 829.3 [ 110;AU ] 836.0 [ 111;B3U] 843.0 [ 112;AG ] 864.9 [ 113;B3U] 867.1 [ 114;B1G] 894.9 [ 115;AU ] 900.5 [ 116;B1U] 907.9 [ 117;B3G] 915.4 [ 118;AG ] 955.3 [ 119;B3G] 966.7 [ 120;B2G] 968.0 [ 121;B3U] 990.5 [ 122;AG ] 993.3 [ 123;B2U] 1014.8 [ 124;B1G] 1016.9 [ 125;AU ] 1024.2 [ 126;B2U] 1031.6 [ 127;B1U] 1048.0 [ 128;AG ] 1060.4 [ 129;B1G] 1067.4 [ 130;AG ] 1087.3 [ 131;B3G] 1093.0 [ 132;B1G] 1096.3 [ 133;B3U] 1108.2 [ 134;B2G] 1120.0 [ 135;B2U] 1127.7 [ 136;B3U] 1175.3 [ 137;B2G] 1217.6 [ 138;B2U] 1298.0 [ 139;B3G] 1303.9 [ 140;B2G] 1307.6 [ 141;B1U] 1308.4 [ 142;B3G] 1309.5 [ 143;AU ] 1316.6 [ 144;B3U] 1339.7 [ 145;AG ] 1359.8 [ 146;B1U] 1386.3 [ 147;B1G] 1388.1 [ 148;B3U] 1396.2 [ 149;B2U] 1406.5 [ 150;B3G] 1408.7 [ 151;B2U] 1416.4 [ 152;AU ] 1421.3 [ 153;AG ] 1421.3 [ 154;B2G] 1422.4 [ 155;B1G] 1460.1 [ 156;AG ] 1460.6 [ 157;B2G] 1460.7 [ 158;B3U] 1474.8 [ 159;B1U] 1490.5 [ 160;B1G] 1507.8 [ 161;B2U] 1541.4 [ 162;AU ] 1624.3 [ 163;AG ] 1626.9 [ 164;B1G] 1654.1 [ 165;B3U] 1664.1 [ 166;B2U] 1683.4 [ 167;B3U] 1691.4 [ 168;B2U] 1692.2 [ 169;B1G] 1693.1 [ 170;AG ] 1713.5 [ 171;B3U] 1719.3 [ 172;B2U] 1740.7 [ 173;AG ] 1744.7 [ 174;B1G] ******************************************************************************* HARMONIC VIBRATIONAL CONTRIBUTIONS TO THERMODYNAMIC FUNCTIONS AT GIVEN TEMPERATURE AND PRESSURE: (EL = ELECTRONIC ENERGY E0 = ZERO-POINT ENERGY ET = THERMAL CONTRIBUTION TO THE VIBRATIONAL ENERGY PV = PRESSURE * VOLUME TS = TEMPERATURE * ENTROPY) AU/CELL EV/CELL KJ/MOL EL : -8346.909749471801 -227130.961398075102 -21914808.45888161 E0 : 0.207397416094 5.643570605497 544.52183922 ******************************************************************************* THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS AT (T = 298.15 K, P = 0.10132500E+00 MPA): AU/CELL EV/CELL KJ/MOL ET : 0.049735896391 1.353382545448 130.58157757 PV : 0.000018431203 0.000501538521 0.04839112 TS : 0.083746711697 2.278863880475 219.87696057 ET+PV-TS : -0.033992384103 -0.924979796507 -89.24699189 EL+E0+ET+PV-TS: -8346.736344439811 -227126.242807266128 -21914353.18403427 OTHER THERMODINAMIC FUNCTIONS: mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K) ENTROPY : 0.280887847382 7.643346907513 737.47093937 HEAT CAPACITY : 0.332187914689 9.039292707458 872.15924711 ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 1163369.45 TCPU 1154881.78 EEEEEEEEEE TERMINATION DATE 29 03 2010 TIME 19:27:43.4 Mon Mar 29 19:27:43 CEST 2010 total 715120 -rw-r--r-- 1 dtoebbens dtoebbens 0 Mar 16 08:18 ERROR -rw-r--r-- 1 dtoebbens dtoebbens 7882378 Mar 29 19:27 FREQINFO.DAT -rw-r--r-- 1 dtoebbens dtoebbens 643365 Mar 29 19:27 OPTHESS.DAT -rw-r--r-- 1 dtoebbens dtoebbens 510707 Mar 29 19:27 SCFOUT.LOG -rw-r--r-- 1 dtoebbens dtoebbens 637673760 Mar 29 12:07 fort.10 -rw-r--r-- 1 dtoebbens dtoebbens 18911392 Mar 29 11:59 fort.11 -rw-r--r-- 1 dtoebbens dtoebbens 86844 Mar 29 08:10 fort.12 -rw-r--r-- 1 dtoebbens dtoebbens 18825576 Mar 16 11:35 fort.13 -rw-r--r-- 1 dtoebbens dtoebbens 12552 Mar 29 19:27 fort.19 -rw-r--r-- 1 dtoebbens dtoebbens 4489028 Mar 16 11:35 fort.20 -rw-r--r-- 1 dtoebbens dtoebbens 9455688 Mar 29 11:59 fort.71 -rw-r--r-- 1 dtoebbens dtoebbens 9455688 Mar 29 11:59 fort.72 -rw-r--r-- 1 dtoebbens dtoebbens 30992 Mar 29 19:27 fort.8 -rw-r--r-- 1 dtoebbens dtoebbens 4489028 Mar 16 11:35 fort.9 -rw-r--r-- 1 dtoebbens dtoebbens 9528904 Mar 29 10:59 fort.95 -rw-r--r-- 1 dtoebbens dtoebbens 9455688 Mar 29 08:10 fort.96 wave function binary file /home/dtoebbens/CRYSTAL/test_cases/Cordierite-B3LYP-FREQ.f9 Mon Mar 29 19:27:43 CEST 2010 file SCFOUT.LOG saved as /home/dtoebbens/CRYSTAL/test_cases/Cordierite-B3LYP-FREQ.SCFLOG file fort.20 saved as /home/dtoebbens/CRYSTAL/test_cases/Cordierite-B3LYP-FREQ.f20 file OPTHESS.DAT saved as /home/dtoebbens/CRYSTAL/test_cases/Cordierite-B3LYP-FREQ.opthess file FREQINFO.DAT saved as /home/dtoebbens/CRYSTAL/test_cases/Cordierite-B3LYP-FREQ.freqinfo /home/dtoebbens/scr/tmp2639 removed