date Sun May 15 15:12:55 CEST 2011 master hostname n025.leo1 master system Linux n025.leo1 2.6.18-194.17.4.el5 #1 SMP Mon Oct 25 15:50:53 EDT 2010 x86_64 x86_64 x86_64 GNU/Linux user c71460 output data in /mnt/x4540/hpc-scratch/c71460/leo1/Kilchoanite/Kilchoanite-FREQ.out mpirun executable in /usr/site/hpc/x86_64/glibc-2.5/italy/openmpi/1.3.3/intel-11.0/bin Pcrystal executable in /usr/site/hpc/x86_64/glibc-2.5/italy/crystal/09/intel-11.0/bin/Linux-ifort-11.1_amd64/v1_0_1 input data in /mnt/x4540/hpc-scratch/c71460/leo1/Kilchoanite/tmp_p635_c71460/Kilchoanite-FREQ.d12 creating temporary directories /mnt/x4540/hpc-scratch/c71460/leo1/Kilchoanite/tmp_p635_c71460 copying input file to file INPUT CRYSTAL data /mnt/x4540/hpc-scratch/c71460/leo1/Kilchoanite/tmp_p635_c71460/Kilchoanite-FREQ.f9 not found or empty Kilchoanite Ca6Si4O14, PBE(n=6) optimized CRYSTAL 1 0 0 I 2 c m 11.51157168 5.11889300 22.14018122 15 20 0.01341400807606 0.00000000000000 0.00000000000000 20 -0.18988564754360 0.49932888173250 -0.25000000000000 20 0.03436291191189 0.00264016275672 0.16869678919570 20 0.24164783639260 0.49581582745780 0.10443527971780 14 0.12054386308280 0.42745058464320 0.25000000000000 14 0.43243645957090 -0.05850746031668 0.10096369227420 14 0.26626629474170 0.00000000000000 0.00000000000000 8 0.18699756077950 0.29541675787570 0.19138789504950 8 -0.01049268744451 0.29098828265610 0.25000000000000 8 0.12106639939790 -0.25282524125600 0.25000000000000 8 0.36991849441090 -0.20053804553820 0.15892549753910 8 0.05951388770774 -0.30639179656580 0.09282489935314 8 0.35598442766570 -0.18748314609190 0.04132384675531 8 0.42753560979460 0.25735035238450 0.09697871540298 8 0.18477669661110 0.17955547865860 0.04132421742051 FREQCALC RESTART ANALYSIS ENDFREQ END 20 7 ! Ca(2+) 86-511G(21), optimized in Ca6Si4O14 with PBE(n=6) 0 0 8 2.0 1.0 191300.0 0.0002204 26970.0 0.001925 5696.0 0.01109 1489.4 0.04995 448.3 0.17014 154.62 0.3685 60.37 0.4034 25.09 0.1452 0 1 6 8.0 1.0 448.6 -0.00575 0.00847 105.7 -0.0767 0.06027 34.69 -0.1122 0.2124 13.50 0.2537 0.3771 5.820 0.688 0.401 1.819 0.349 0.198 0 1 5 8.0 1.0 20.75 -0.0020 -0.0365 8.40 -0.1255 -0.0685 3.597 -0.6960 0.1570 1.408 1.029 1.482 0.726 0.944 1.025 0 1 1 0.0 1.0 0.463 1.0000 1.0000 0 1 1 0.0 1.0 0.279 1.0000 1.0000 0 3 2 0.0 1.0 3.922 0.139 1.095 0.326 0 3 1 0.0 1.0 0.343 0.427 14 6 ! Si(4+) 86-311G(1), optimized in Ca6Si4O14 with PBE(n=6) 0 0 8 2.0 1.0 87645.8 0.000237 12851.8 0.00192 2786.28 0.0109 728.043 0.0496 219.516 0.1668 75.9006 0.363 29.4602 0.4051 11.9891 0.1504 0 1 6 8.0 1.0 165.958 -0.00884 0.00909 39.3727 -0.0859 0.0601 12.7112 -0.0712 0.1952 4.7177 0.4147 0.3384 1.8482 0.6168 0.3006 0.7365 0.1154 0.0648 0 1 3 0.0 1.0 4.1752 -0.0199 -0.0087 1.4472 -0.1864 -0.00438 0.5023 0.0967 0.2207 0 1 1 0.0 1.0 0.333 1.0000 1.0000 0 1 1 0.0 1.0 0.13 1.0000 1.0000 0 3 1 0.0 1.0 0.682 1.0000 8 5 ! O(2-) 84-11G(1), optimized in Ca6Si4O14 with PBE(n=6) 0 0 8 2.0 1.0 8020.0 0.00108 1338.0 0.00804 255.4 0.05324 69.22 0.1681 23.90 0.3581 9.264 0.3855 3.851 0.1468 1.212 0.0728 0 1 4 8.0 1.0 49.43 -0.00883 0.00958 10.47 -0.0915 0.0696 3.235 -0.0402 0.2065 1.217 0.379 0.347 0 1 1 0.0 1.0 0.460 1.0000 1.0000 0 1 1 0.0 1.0 0.170 1.0000 1.0000 0 3 1 0.0 1.0 0.556 1.0000 99 0 ENDBASIS DFT XLGRID EXCHANGE PBE CORRELAT PBE HYBRID 16.667 ENDDFT SCFDIR SHRINK 4 4 TOLINTEG 7 7 7 7 15 TOLDEE 10 FMIXING 80 BROYDEN 0.0001 50 2 MAXCYCLE 200 BIPOSIZE 6818200 EXCHSIZE 6992232 ENDRUN END Sun May 15 15:12:55 CEST 2011 /bin/bash: module: line 1: syntax error: unexpected end of file /bin/bash: error importing function definition for `module' PROCESS 9 OF 16 WORKING PROCESS 13 OF 16 WORKING PROCESS 12 OF 16 WORKING PROCESS 3 OF 16 WORKING PROCESS 15 OF 16 WORKING PROCESS 0 OF 16 WORKING PROCESS 2 OF 16 WORKING PROCESS 6 OF 16 WORKING PROCESS 1 OF 16 WORKING PROCESS 4 OF 16 WORKING PROCESS 11 OF 16 WORKING PROCESS 14 OF 16 WORKING PROCESS 10 OF 16 WORKING PROCESS 8 OF 16 WORKING ******************************************************************************* * * * CRYSTAL09 * * public : 1.0 * * March 5th, 2010 - parallel executable * * * * * * * * MAIN AUTHORS * * * * R. DOVESI(1,10), V.R. SAUNDERS(2), C. ROETTI(1,10), R. ORLANDO (1,3), * * C.M. ZICOVICH-WILSON(1,4), F. PASCALE(5), B. CIVALLERI(1,10), K. DOLL(6), * * N.M. HARRISON(2,7), I. J. BUSH(2), Ph. D'ARCO(8), M. LLUNELL(9) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * http://www.crystal.unito.it * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - CCLRC DARESBURY (UK) * * http://www.cse.clrc.ac.uk/cmg/CRYSTAL/ * * (3) UNIVERSITA' DEL PIEMONTE ORIENTALE - ALESSANDRIA (ITALY) * * (4) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (5) UNIVERSITE' HENRI POINCARE' - NANCY (FRANCE) * * (6) MPI FUER FESTKOERPERFORSCHUNG - STUTTGART (GERMANY) * * (7) IMPERIAL COLLEGE - LONDON (UK) * * (8) UNIVERSITE' PIERRE ET MARIE CURIE - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * * http://www.crystal.unito.it * ******************************************************************************* EEEEEEEEEE STARTING DATE 15 05 2011 TIME 15:12:56.9 Kilchoanite Ca6Si4O14, PBE(n=6) optimized CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : ORTHORHOMBIC CRYSTAL CLASS (GROTH - 1921) : ORTHORHOMBIC PYRAMIDAL SPACE GROUP (NONCENTROSYMMETRIC) : I 2 C M LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 11.51157 5.11889 22.14018 90.00000 90.00000 90.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 15 INPUT COORDINATES ATOM AT. N. COORDINATES 1 20 1.341400807606E-02 0.000000000000E+00 0.000000000000E+00 2 20 -1.898856475436E-01 4.993288817325E-01 -2.500000000000E-01 3 20 3.436291191189E-02 2.640162756720E-03 1.686967891957E-01 4 20 2.416478363926E-01 4.958158274578E-01 1.044352797178E-01 5 14 1.205438630828E-01 4.274505846432E-01 2.500000000000E-01 6 14 4.324364595709E-01 -5.850746031668E-02 1.009636922742E-01 7 14 2.662662947417E-01 0.000000000000E+00 0.000000000000E+00 8 8 1.869975607795E-01 2.954167578757E-01 1.913878950495E-01 9 8 -1.049268744451E-02 2.909882826561E-01 2.500000000000E-01 10 8 1.210663993979E-01 -2.528252412560E-01 2.500000000000E-01 11 8 3.699184944109E-01 -2.005380455382E-01 1.589254975391E-01 12 8 5.951388770774E-02 -3.063917965658E-01 9.282489935314E-02 13 8 3.559844276657E-01 -1.874831460919E-01 4.132384675531E-02 14 8 4.275356097946E-01 2.573503523845E-01 9.697871540298E-02 15 8 1.847766966111E-01 1.795554786586E-01 4. PROCESS 5 OF 16 WORKING PROCESS 7 OF 16 WORKING 132421742051E-02 ******************************************************************************* << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 12.73683 12.73683 12.73683 126.26856 156.81514 59.28219 652.321735 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 20 CA 0.00000000000E+00 1.34140080761E-02 1.34140080761E-02 2 1 2 20 CA -5.00000000000E-01 -4.86585991924E-01 1.34140080761E-02 3 2 1 20 CA 2.49328881733E-01 -4.39885647544E-01 3.09443234189E-01 4 2 2 20 CA -2.49328881733E-01 6.01143524564E-02 3.10785470724E-01 5 3 1 20 CA 1.71336951952E-01 2.03059701108E-01 3.70030746686E-02 6 3 2 20 CA -1.71336951952E-01 -1.34333877284E-01 3.17227491552E-02 7 3 3 20 CA -3.33943373561E-01 -2.96940298892E-01 3.17227491552E-02 8 3 4 20 CA 3.33943373561E-01 3.65666122716E-01 3.70030746686E-02 9 4 1 20 CA -3.99748892824E-01 3.46083116110E-01 -2.62536336150E-01 10 4 2 20 CA 3.99748892824E-01 1.37212556675E-01 -2.54167991065E-01 11 4 3 20 CA 1.08619452260E-01 -1.53916883890E-01 -2.54167991065E-01 12 4 4 20 CA -1.08619452260E-01 -3.62787443325E-01 -2.62536336150E-01 13 5 1 14 SI -3.22549415357E-01 3.70543863083E-01 -4.52005552274E-01 14 5 2 14 SI 3.22549415357E-01 -1.29456136917E-01 -3.06906721560E-01 15 6 1 14 SI 4.24562319575E-02 -4.66599848155E-01 3.73928999254E-01 16 6 2 14 SI -4.24562319575E-02 3.31472767297E-01 4.90943919888E-01 17 6 3 14 SI -3.40528847409E-01 3.34001518451E-02 4.90943919888E-01 18 6 4 14 SI 3.40528847409E-01 -1.68527232703E-01 3.73928999254E-01 19 7 1 14 SI 0.00000000000E+00 2.66266294742E-01 2.66266294742E-01 20 7 2 14 SI -5.00000000000E-01 -2.33733705258E-01 2.66266294742E-01 21 8 1 8 O 4.86804652925E-01 3.78385455829E-01 4.82414318655E-01 22 8 2 8 O -4.86804652925E-01 -4.39033427000E-03 -1.08419197096E-01 23 8 3 8 O 3.95971137174E-01 -1.21614544171E-01 -1.08419197096E-01 24 8 4 8 O -3.95971137174E-01 4.95609665730E-01 4.82414318655E-01 25 9 1 8 O -4.59011717344E-01 2.39507312555E-01 2.80495595212E-01 26 9 2 8 O 4.59011717344E-01 -2.60492687445E-01 -3.01480970101E-01 27 10 1 8 O -2.82524125600E-03 3.71066399398E-01 -1.31758841858E-01 28 10 2 8 O 2.82524125600E-03 -1.28933600602E-01 3.73891640654E-01 29 11 1 8 O -4.16125479991E-02 -4.71156008050E-01 1.69380448873E-01 30 11 2 8 O 4.16125479991E-02 2.10992996872E-01 -4.29543460051E-01 31 11 3 8 O -1.40536456923E-01 2.88439919500E-02 -4.29543460051E-01 32 11 4 8 O 1.40536456923E-01 -2.89007003128E-01 1.69380448873E-01 33 12 1 8 O -2.13566897213E-01 1.52338787061E-01 -2.46877908858E-01 34 12 2 8 O 2.13566897213E-01 -3.33110116454E-02 3.65905684274E-01 35 12 3 8 O -1.00783304081E-01 -3.47661212939E-01 3.65905684274E-01 36 12 4 8 O 1.00783304081E-01 4.66688988355E-01 -2.46877908858E-01 37 13 1 8 O -1.46159299337E-01 3.97308274421E-01 1.68501281574E-01 38 13 2 8 O 1.46159299337E-01 3.14660580910E-01 -4.56532426242E-01 39 13 3 8 O -2.71193007153E-01 -1.02691725579E-01 -4.56532426242E-01 40 13 4 8 O 2.71193007153E-01 -1.85339419090E-01 1.68501281574E-01 41 14 1 8 O 3.54329067787E-01 -4.75485674802E-01 -3.15114037821E-01 42 14 2 8 O -3.54329067787E-01 3.30556894392E-01 1.70185257410E-01 43 14 3 8 O 3.39628363018E-01 2.45143251976E-02 1.70185257410E-01 44 14 4 8 O -3.39628363018E-01 -1.69443105608E-01 -3.15114037821E-01 45 15 1 8 O 2.20879696079E-01 2.26100914032E-01 3.64332175270E-01 46 15 2 8 O -2.20879696079E-01 1.43452479191E-01 5.22121795250E-03 47 15 3 8 O 3.61768738762E-01 -2.73899085968E-01 5.22121795250E-03 48 15 4 8 O -3.61768738762E-01 -3.56547520809E-01 3.64332175270E-01 NUMBER OF SYMMETRY OPERATORS : 4 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ FREQUENCY CALCULATION INFORMATION **** INPFREQ **** FREQUENCY CALCULATION RESTART(DATA FROM FREQINFO.DAT) INFORMATION **** INPFREQ **** ANALYSIS OF THE VIBRATIONAL MODES GCALCO - MAX INDICES DIRECT LATTICE VECTOR 18 9 19 NO.OF VECTORS CREATED 6999 STARS 1041 RMAX 197.35268 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 6/0 VOLUME= 652.321735 - DENSITY 2.931 g/cm^3 A B C ALPHA BETA GAMMA 12.73682626 12.73682626 12.73682626 126.268555 156.815136 59.282191 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 15 - ATOMS IN THE UNIT CELL: 48 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 20 CA 0.000000000000E+00 1.341400807606E-02 1.341400807606E-02 2 F 20 CA 5.000000000000E-01 -4.865859919239E-01 1.341400807606E-02 3 T 20 CA 2.493288817325E-01 -4.398856475436E-01 3.094432341889E-01 4 F 20 CA -2.493288817325E-01 6.011435245640E-02 3.107854707239E-01 5 T 20 CA 1.713369519524E-01 2.030597011076E-01 3.700307466861E-02 6 F 20 CA -1.713369519524E-01 -1.343338772838E-01 3.172274915517E-02 7 F 20 CA -3.339433735610E-01 -2.969402988924E-01 3.172274915517E-02 8 F 20 CA 3.339433735610E-01 3.656661227162E-01 3.700307466861E-02 9 T 20 CA -3.997488928244E-01 3.460831161104E-01 -2.625363361496E-01 10 F 20 CA 3.997488928244E-01 1.372125566748E-01 -2.541679910652E-01 11 F 20 CA 1.086194522600E-01 -1.539168838896E-01 -2.541679910652E-01 12 F 20 CA -1.086194522600E-01 -3.627874433252E-01 -2.625363361496E-01 13 T 14 SI -3.225494153568E-01 3.705438630828E-01 -4.520055522740E-01 14 F 14 SI 3.225494153568E-01 -1.294561369172E-01 -3.069067215604E-01 15 T 14 SI 4.245623195752E-02 -4.665998481549E-01 3.739289992542E-01 16 F 14 SI -4.245623195752E-02 3.314727672967E-01 4.909439198876E-01 17 F 14 SI -3.405288474091E-01 3.340015184510E-02 4.909439198876E-01 18 F 14 SI 3.405288474091E-01 -1.685272327033E-01 3.739289992542E-01 19 T 14 SI 0.000000000000E+00 2.662662947417E-01 2.662662947417E-01 20 F 14 SI 5.000000000000E-01 -2.337337052583E-01 2.662662947417E-01 21 T 8 O 4.868046529252E-01 3.783854558290E-01 4.824143186552E-01 22 F 8 O -4.868046529252E-01 -4.390334270000E-03 -1.084191970962E-01 23 F 8 O 3.959711371738E-01 -1.216145441710E-01 -1.084191970962E-01 24 F 8 O -3.959711371738E-01 4.956096657300E-01 4.824143186552E-01 25 T 8 O -4.590117173439E-01 2.395073125555E-01 2.804955952116E-01 26 F 8 O 4.590117173439E-01 -2.604926874445E-01 -3.014809701006E-01 27 T 8 O -2.825241256000E-03 3.710663993979E-01 -1.317588418581E-01 28 F 8 O 2.825241256000E-03 -1.289336006021E-01 3.738916406539E-01 29 T 8 O -4.161254799910E-02 -4.711560080500E-01 1.693804488727E-01 30 F 8 O 4.161254799910E-02 2.109929968718E-01 -4.295434600509E-01 31 F 8 O -1.405364569227E-01 2.884399195000E-02 -4.295434600509E-01 32 F 8 O 1.405364569227E-01 -2.890070031282E-01 1.693804488727E-01 33 T 8 O -2.135668972127E-01 1.523387870609E-01 -2.468779088581E-01 34 F 8 O 2.135668972127E-01 -3.331101164540E-02 3.659056842735E-01 35 F 8 O -1.007833040811E-01 -3.476612129391E-01 3.659056842735E-01 36 F 8 O 1.007833040811E-01 4.666889883546E-01 -2.468779088581E-01 37 T 8 O -1.461592993366E-01 3.973082744210E-01 1.685012815738E-01 38 F 8 O 1.461592993366E-01 3.146605809104E-01 -4.565324262424E-01 39 F 8 O -2.711930071528E-01 -1.026917255790E-01 -4.565324262424E-01 40 F 8 O 2.711930071528E-01 -1.853394190896E-01 1.685012815738E-01 41 T 8 O 3.543290677875E-01 -4.754856748024E-01 -3.151140378209E-01 42 F 8 O -3.543290677875E-01 3.305568943916E-01 1.701852574101E-01 43 F 8 O 3.396283630185E-01 2.451432519758E-02 1.701852574101E-01 44 F 8 O -3.396283630185E-01 -1.694431056084E-01 -3.151140378209E-01 45 T 8 O 2.208796960791E-01 2.261009140316E-01 3.643321752697E-01 46 F 8 O -2.208796960791E-01 1.434524791906E-01 5.221217952500E-03 47 F 8 O 3.617687387619E-01 -2.738990859684E-01 5.221217952500E-03 48 F 8 O -3.617687387619E-01 -3.565475208094E-01 3.643321752697E-01 TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL 0.0000 1.0000 1.0000 1.0000 0.0000 1.0000 1.0000 1.0000 0.0000 ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 1304.64347040) A B C ALPHA BETA GAMMA 11.51157168 5.11889300 22.14018122 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL ATOM X/A Y/B Z/C ******************************************************************************* 1 T 20 CA 1.341400807606E-02 0.000000000000E+00 0.000000000000E+00 2 F 20 CA 1.341400807606E-02 0.000000000000E+00 5.000000000000E-01 3 T 20 CA -1.898856475436E-01 4.993288817325E-01 -2.500000000000E-01 4 F 20 CA -1.898856475436E-01 -4.993288817325E-01 2.500000000000E-01 5 T 20 CA 3.436291191189E-02 2.640162756720E-03 1.686967891957E-01 6 F 20 CA 3.436291191189E-02 -2.640162756720E-03 -1.686967891957E-01 7 F 20 CA -4.656370880881E-01 4.973598372433E-01 1.686967891957E-01 8 F 20 CA -4.656370880881E-01 -4.973598372433E-01 -1.686967891957E-01 9 T 20 CA 2.416478363926E-01 4.958158274578E-01 1.044352797178E-01 10 F 20 CA 2.416478363926E-01 -4.958158274578E-01 -1.044352797178E-01 11 F 20 CA -2.583521636074E-01 4.184172542200E-03 1.044352797178E-01 12 F 20 CA -2.583521636074E-01 -4.184172542200E-03 -1.044352797178E-01 13 T 14 SI 1.205438630828E-01 4.274505846432E-01 2.500000000000E-01 14 F 14 SI 1.205438630828E-01 -4.274505846432E-01 -2.500000000000E-01 15 T 14 SI 4.324364595709E-01 -5.850746031668E-02 1.009636922742E-01 16 F 14 SI 4.324364595709E-01 5.850746031668E-02 -1.009636922742E-01 17 F 14 SI -6.756354042910E-02 -4.414925396833E-01 1.009636922742E-01 18 F 14 SI -6.756354042910E-02 4.414925396833E-01 -1.009636922742E-01 19 T 14 SI 2.662662947417E-01 0.000000000000E+00 0.000000000000E+00 20 F 14 SI 2.662662947417E-01 4.590873227954E-17 5.000000000000E-01 21 T 8 O 1.869975607795E-01 2.954167578757E-01 1.913878950495E-01 22 F 8 O 1.869975607795E-01 -2.954167578757E-01 -1.913878950495E-01 23 F 8 O -3.130024392205E-01 2.045832421243E-01 1.913878950495E-01 24 F 8 O -3.130024392205E-01 -2.045832421243E-01 -1.913878950495E-01 25 T 8 O -1.049268744451E-02 2.909882826561E-01 2.500000000000E-01 26 F 8 O -1.049268744451E-02 -2.909882826561E-01 -2.500000000000E-01 27 T 8 O 1.210663993979E-01 -2.528252412560E-01 2.500000000000E-01 28 F 8 O 1.210663993979E-01 2.528252412560E-01 -2.500000000000E-01 29 T 8 O 3.699184944109E-01 -2.005380455382E-01 1.589254975391E-01 30 F 8 O 3.699184944109E-01 2.005380455382E-01 -1.589254975391E-01 31 F 8 O -1.300815055891E-01 -2.994619544618E-01 1.589254975391E-01 32 F 8 O -1.300815055891E-01 2.994619544618E-01 -1.589254975391E-01 33 T 8 O 5.951388770774E-02 -3.063917965658E-01 9.282489935314E-02 34 F 8 O 5.951388770774E-02 3.063917965658E-01 -9.282489935314E-02 35 F 8 O -4.404861122923E-01 -1.936082034342E-01 9.282489935314E-02 36 F 8 O -4.404861122923E-01 1.936082034342E-01 -9.282489935314E-02 37 T 8 O 3.559844276657E-01 -1.874831460919E-01 4.132384675531E-02 38 F 8 O 3.559844276657E-01 1.874831460919E-01 -4.132384675531E-02 39 F 8 O -1.440155723343E-01 -3.125168539081E-01 4.132384675531E-02 40 F 8 O -1.440155723343E-01 3.125168539081E-01 -4.132384675531E-02 41 T 8 O 4.275356097946E-01 2.573503523845E-01 9.697871540298E-02 42 F 8 O 4.275356097946E-01 -2.573503523845E-01 -9.697871540298E-02 43 F 8 O -7.246439020540E-02 2.426496476155E-01 9.697871540298E-02 44 F 8 O -7.246439020540E-02 -2.426496476155E-01 -9.697871540298E-02 45 T 8 O 1.847766966111E-01 1.795554786586E-01 4.132421742051E-02 46 F 8 O 1.847766966111E-01 -1.795554786586E-01 -4.132421742051E-02 47 F 8 O -3.152233033889E-01 3.204445213414E-01 4.132421742051E-02 48 F 8 O -3.152233033889E-01 -3.204445213414E-01 -4.132421742051E-02 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 4 SYMMOPS - TRANSLATORS IN FRACTIONAL 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 -1.00 0.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 3 3 0.00 1.00 -1.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.50 0.50 0.00 4 4 0.00 -1.00 1.00 -1.00 0.00 1.00 0.00 0.00 1.00 0.50 0.50 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z -0.575578584000E+01 0.255944650000E+01 0.110700906100E+02 0.575578584000E+01 -0.255944650000E+01 0.110700906100E+02 0.575578584000E+01 0.255944650000E+01 -0.110700906100E+02 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 20 CA 1.544163154837E-01 0.000000000000E+00 0.000000000000E+00 2 20 CA -1.135715536452E+01 0.000000000000E+00 1.107009061000E+01 3 20 CA -2.185882242701E+00 2.556011117398E+00 -5.535045305000E+00 4 20 CA -2.185882242701E+00 -2.556011117398E+00 5.535045305000E+00 5 20 CA 3.955711236072E-01 1.351471065423E-02 3.734977484025E+00 6 20 CA 3.955711236072E-01 -1.351471065423E-02 -3.734977484025E+00 7 20 CA -5.360214716393E+00 2.545931789346E+00 3.734977484025E+00 8 20 CA -5.360214716393E+00 -2.545931789346E+00 -3.734977484025E+00 9 20 CA 2.781746389950E+00 2.538028168463E+00 2.312216018713E+00 10 20 CA 2.781746389950E+00 -2.538028168463E+00 -2.312216018713E+00 11 20 CA -2.974039450050E+00 2.141833153706E-02 2.312216018713E+00 12 20 CA -2.974039450050E+00 -2.141833153706E-02 -2.312216018713E+00 13 14 SI 1.387649320462E+00 2.188073805576E+00 5.535045305000E+00 14 14 SI 1.387649320462E+00 -2.188073805576E+00 -5.535045305000E+00 15 14 SI 4.978023301396E+00 -2.994934290628E-01 2.235354443591E+00 16 14 SI 4.978023301396E+00 2.994934290628E-01 -2.235354443591E+00 17 14 SI -7.777625386042E-01 -2.259953070937E+00 2.235354443591E+00 18 14 SI -7.777625386042E-01 2.259953070937E+00 -2.235354443591E+00 19 14 SI 3.065143537887E+00 0.000000000000E+00 0.000000000000E+00 20 14 SI -8.446428142113E+00 2.350018883046E-16 1.107009061000E+01 21 8 O 2.152635824898E+00 1.512206773973E+00 4.237362679710E+00 22 8 O 2.152635824898E+00 -1.512206773973E+00 -4.237362679710E+00 23 8 O -3.603150015102E+00 1.047239726027E+00 4.237362679710E+00 24 8 O -3.603150015102E+00 -1.047239726027E+00 -4.237362679710E+00 25 8 O -1.207873236333E-01 1.489537883170E+00 5.535045305000E+00 26 8 O -1.207873236333E-01 -1.489537883170E+00 -5.535045305000E+00 27 8 O 1.393664534708E+00 -1.294185357689E+00 5.535045305000E+00 28 8 O 1.393664534708E+00 1.294185357689E+00 -5.535045305000E+00 29 8 O 4.258343264169E+00 -1.026532797539E+00 3.518639315994E+00 30 8 O 4.258343264169E+00 1.026532797539E+00 -3.518639315994E+00 31 8 O -1.497442575831E+00 -1.532913702461E+00 3.518639315994E+00 32 8 O -1.497442575831E+00 1.532913702461E+00 -3.518639315994E+00 33 8 O 6.850983843031E-01 -1.568386822698E+00 2.055160093407E+00 34 8 O 6.850983843031E-01 1.568386822698E+00 -2.055160093407E+00 35 8 O -5.070687455697E+00 -9.910596773019E-01 2.055160093407E+00 36 8 O -5.070687455697E+00 9.910596773019E-01 -2.055160093407E+00 37 8 O 4.097940256037E+00 -9.597061641478E-01 9.149174558701E-01 38 8 O 4.097940256037E+00 9.597061641478E-01 -9.149174558701E-01 39 8 O -1.657845583963E+00 -1.599740335852E+00 9.149174558701E-01 40 8 O -1.657845583963E+00 1.599740335852E+00 -9.149174558701E-01 41 8 O 4.921606817903E+00 1.317348917369E+00 2.147126333505E+00 42 8 O 4.921606817903E+00 -1.317348917369E+00 -2.147126333505E+00 43 8 O -8.341790220970E-01 1.242097582631E+00 2.147126333505E+00 44 8 O -8.341790220970E-01 -1.242097582631E+00 -2.147126333505E+00 45 8 O 2.127070187832E+00 9.191252828172E-01 9.149256624648E-01 46 8 O 2.127070187832E+00 -9.191252828172E-01 -9.149256624648E-01 47 8 O -3.628715652168E+00 1.640321217183E+00 9.149256624648E-01 48 8 O -3.628715652168E+00 -1.640321217183E+00 -9.149256624648E-01 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) NO. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 CA 0.292 0.000 0.000 1 S 1.913E+05 2.204E-04 0.000E+00 0.000E+00 2.697E+04 1.925E-03 0.000E+00 0.000E+00 5.696E+03 1.109E-02 0.000E+00 0.000E+00 1.489E+03 4.995E-02 0.000E+00 0.000E+00 4.483E+02 1.701E-01 0.000E+00 0.000E+00 1.546E+02 3.685E-01 0.000E+00 0.000E+00 6.037E+01 4.034E-01 0.000E+00 0.000E+00 2.509E+01 1.452E-01 0.000E+00 0.000E+00 2- 5 SP 4.486E+02-5.750E-03 8.470E-03 0.000E+00 1.057E+02-7.670E-02 6.027E-02 0.000E+00 3.469E+01-1.122E-01 2.124E-01 0.000E+00 1.350E+01 2.537E-01 3.771E-01 0.000E+00 5.820E+00 6.880E-01 4.010E-01 0.000E+00 1.819E+00 3.490E-01 1.980E-01 0.000E+00 6- 9 SP 2.075E+01-2.000E-03-3.650E-02 0.000E+00 8.400E+00-1.255E-01-6.850E-02 0.000E+00 3.597E+00-6.960E-01 1.570E-01 0.000E+00 1.408E+00 1.029E+00 1.482E+00 0.000E+00 7.260E-01 9.440E-01 1.025E+00 0.000E+00 10- 13 SP 4.630E-01 1.000E+00 1.000E+00 0.000E+00 14- 17 SP 2.790E-01 1.000E+00 1.000E+00 0.000E+00 18- 22 D 3.922E+00 0.000E+00 0.000E+00 1.390E-01 1.095E+00 0.000E+00 0.000E+00 3.260E-01 23- 27 D 3.430E-01 0.000E+00 0.000E+00 4.270E-01 2 CA-21.462 0.000 20.919 3 CA -4.131 4.830-10.460 4 CA -4.131 -4.830 10.460 5 CA 0.748 0.026 7.058 6 CA 0.748 -0.026 -7.058 7 CA-10.129 4.811 7.058 8 CA-10.129 -4.811 -7.058 9 CA 5.257 4.796 4.369 10 CA 5.257 -4.796 -4.369 11 CA -5.620 0.040 4.369 12 CA -5.620 -0.040 -4.369 13 SI 2.622 4.135 10.460 325 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+00 326- 329 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+00 330- 333 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+00 334- 337 SP 3.330E-01 1.000E+00 1.000E+00 0.000E+00 338- 341 SP 1.300E-01 1.000E+00 1.000E+00 0.000E+00 342- 346 D 6.820E-01 0.000E+00 0.000E+00 1.000E+00 14 SI 2.622 -4.135-10.460 15 SI 9.407 -0.566 4.224 16 SI 9.407 0.566 -4.224 17 SI -1.470 -4.271 4.224 18 SI -1.470 4.271 -4.224 19 SI 5.792 0.000 0.000 20 SI-15.961 0.000 20.919 21 O 4.068 2.858 8.007 501 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+00 502- 505 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+00 506- 509 SP 4.600E-01 1.000E+00 1.000E+00 0.000E+00 510- 513 SP 1.700E-01 1.000E+00 1.000E+00 0.000E+00 514- 518 D 5.560E-01 0.000E+00 0.000E+00 1.000E+00 22 O 4.068 -2.858 -8.007 23 O -6.809 1.979 8.007 24 O -6.809 -1.979 -8.007 25 O -0.228 2.815 10.460 26 O -0.228 -2.815-10.460 27 O 2.634 -2.446 10.460 28 O 2.634 2.446-10.460 29 O 8.047 -1.940 6.649 30 O 8.047 1.940 -6.649 31 O -2.830 -2.897 6.649 32 O -2.830 2.897 -6.649 33 O 1.295 -2.964 3.884 34 O 1.295 2.964 -3.884 35 O -9.582 -1.873 3.884 36 O -9.582 1.873 -3.884 37 O 7.744 -1.814 1.729 38 O 7.744 1.814 -1.729 39 O -3.133 -3.023 1.729 40 O -3.133 3.023 -1.729 41 O 9.300 2.489 4.057 42 O 9.300 -2.489 -4.057 43 O -1.576 2.347 4.057 44 O -1.576 -2.347 -4.057 45 O 4.020 1.737 1.729 46 O 4.020 -1.737 -1.729 47 O -6.857 3.100 1.729 48 O -6.857 -3.100 -1.729 INFORMATION **** READM2 **** FULL DIRECT SCF (MONO AND BIEL INT) SELECTED INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 10 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 INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 200 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 6818200 INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 6992232 ******************************************************************************* N. OF ATOMS PER CELL 48 COULOMB OVERLAP TOL (T1) 10** -7 NUMBER OF SHELLS 272 COULOMB PENETRATION TOL (T2) 10** -7 NUMBER OF AO 1004 EXCHANGE OVERLAP TOL (T3) 10** -7 N. OF ELECTRONS PER CELL 576 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -7 CORE ELECTRONS PER CELL 352 EXCHANGE PSEUDO OVP (P(G)) (T5) 10**-15 N. OF SYMMETRY OPERATORS 4 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 16.6670 CAPPA:IS1 4;IS2 4;IS3 4; K PTS MONK NET 18; SYMMOPS: K SPACE 8;G SPACE 4 ******************************************************************************* MAX NUMBER OF SCF CYCLES 200 CONVERGENCE ON DELTAP 10**-20 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**-10 SHRINK. FACT.(MONKH.) 4 4 4 NUMBER OF K POINTS IN THE IBZ 18 SHRINKING FACTOR(GILAT NET) 4 NUMBER OF K POINTS(GILAT NET) 18 ******************************************************************************* *** 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( 0 1 0) 5-C( 1 1 0) 6-C( 2 1 0) 7-C( 3 1 0) 8-R( 0 2 0) 9-C( 1 2 0) 10-R( 2 2 0) 11-C( 1 1 1) 12-C( 3 1 1) 13-C( 2 2 1) 14-C( 3 2 1) 15-C( 1 3 1) 16-C( 2 3 1) 17-C( 3 3 1) 18-R( 2 2 2) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z -10.8768589 4.8366529 20.9194395 0.0000000 0.6495386 0.1501758 10.8768589 -4.8366529 20.9194395 0.2888327 0.0000000 0.1501758 10.8768589 4.8366529 -20.9194395 0.2888327 0.6495386 0.0000000 DISK SPACE FOR EIGENVECTORS (FTN 10) 31248496 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.38 TCPU 0.11 DIMENSIONS P(G)= 2206952 F(G)= 353010 P(G),F(G) (IRR) 290516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 135 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.43 TCPU 0.16 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 CA 2 2.3608 4.4612 45 O 0 0 0 46 O 0 0 0 1 CA 2 2.5847 4.8843 39 O 0 0 0 40 O 0 0 0 1 CA 2 2.6392 4.9873 33 O 0 0 0 34 O 0 0 0 1 CA 2 2.6703 5.0461 43 O 0 0 0 44 O 0 0 0 1 CA 1 2.9107 5.5005 19 SI 0 0 0 1 CA 2 3.3126 6.2599 17 SI 0 0 0 18 SI 0 0 0 3 CA 1 2.3274 4.3981 26 O 1 0 1 3 CA 2 2.3636 4.4665 29 O 0-1 0 32 O 0 0 0 3 CA 2 2.4474 4.6249 21 O 0-1 0 24 O 1 0 1 3 CA 1 2.5302 4.7814 27 O 0-1 0 3 CA 1 3.0927 5.8444 13 SI 0-1 0 3 CA 1 3.5931 6.7900 14 SI 1 0 1 5 CA 1 2.3255 4.3946 33 O 0 0 0 5 CA 1 2.3544 4.4491 43 O 0 0 0 5 CA 1 2.3634 4.4662 21 O 0 0 0 5 CA 1 2.3844 4.5059 25 O 0 0 0 5 CA 1 2.4385 4.6082 27 O 0 0 0 5 CA 1 2.4539 4.6372 31 O 0 0 0 9 CA 1 2.2365 4.2263 45 O 0 0 0 9 CA 1 2.2703 4.2903 21 O 0 0 0 9 CA 1 2.3425 4.4266 33 O 1 0 1 9 CA 1 2.4600 4.6488 29 O 1 0 1 9 CA 1 2.4691 4.6659 41 O 0 0 0 9 CA 1 2.5126 4.7481 37 O 1 0 1 13 SI 1 1.6366 3.0928 27 O 1 0 1 13 SI 2 1.6511 3.1200 21 O 0 0 0 24 O 1 1 1 13 SI 1 1.6623 3.1413 25 O 0 0 0 13 SI 2 2.9922 5.6544 5 CA 0 0 0 8 CA 1 1 1 13 SI 1 3.0927 5.8444 3 CA 0 1 0 13 SI 1 3.4823 6.5805 27 O 0 0 0 15 SI 1 1.6202 3.0618 41 O 0 0 0 15 SI 1 1.6281 3.0767 35 O 0 1 1 15 SI 1 1.6411 3.1013 29 O 0 0 0 15 SI 1 1.7187 3.2479 37 O 0 0 0 15 SI 1 2.9573 5.5885 19 SI 0 0 0 15 SI 1 2.9655 5.6040 7 CA -1 1 0 19 SI 2 1.6006 3.0247 45 O 0 0 0 46 O 0 0 0 19 SI 2 1.6807 3.1761 37 O 0 0 0 38 O 0 0 0 19 SI 1 2.9107 5.5005 1 CA 0 0 0 19 SI 2 2.9573 5.5885 15 SI 0 0 0 16 SI 0 0 0 19 SI 2 3.1292 5.9134 41 O 0 0 0 42 O 0 0 0 19 SI 2 3.4450 6.5102 9 CA 0 0 0 10 CA 0 0 0 21 O 1 1.6511 3.1200 13 SI 0 0 0 21 O 1 2.2703 4.2903 9 CA 0 0 0 21 O 1 2.3634 4.4662 5 CA 0 0 0 21 O 1 2.4474 4.6249 3 CA 0 1 0 21 O 1 2.5954 4.9045 24 O 1 1 1 21 O 1 2.6178 4.9470 25 O 0 0 0 25 O 1 1.6623 3.1413 13 SI 0 0 0 25 O 1 2.3274 4.3981 4 CA 1 0 1 25 O 2 2.3844 4.5059 5 CA 0 0 0 8 CA 1 1 1 25 O 2 2.6178 4.9470 21 O 0 0 0 24 O 1 1 1 25 O 1 2.7833 5.2596 27 O 1 0 1 25 O 1 3.1690 5.9886 27 O 0 0 0 27 O 1 1.6366 3.0928 13 SI -1 0-1 27 O 2 2.4385 4.6082 5 CA 0 0 0 8 CA 1 1 1 27 O 1 2.5302 4.7814 3 CA 0 1 0 27 O 2 2.7582 5.2122 21 O -1 0-1 24 O 0 1 0 27 O 1 2.7833 5.2596 25 O -1 0-1 27 O 1 3.1690 5.9886 25 O 0 0 0 29 O 1 1.6411 3.1013 15 SI 0 0 0 29 O 1 2.3636 4.4665 3 CA 0 1 0 29 O 1 2.4539 4.6372 7 CA -1 1 0 29 O 1 2.4600 4.6488 9 CA -1 0-1 29 O 1 2.6095 4.9313 37 O 0 0 0 29 O 1 2.6280 4.9662 35 O 0 1 1 33 O 1 1.6281 3.0767 17 SI 0 0 0 33 O 1 2.3255 4.3946 5 CA 0 0 0 33 O 1 2.3425 4.4266 9 CA -1 0-1 33 O 1 2.6059 4.9244 39 O 0 0 0 33 O 1 2.6280 4.9662 31 O 0 0 0 33 O 1 2.6392 4.9873 1 CA 0 0 0 37 O 1 1.6807 3.1761 19 SI 0 0 0 37 O 1 1.7187 3.2479 15 SI 0 0 0 37 O 1 2.5126 4.7481 9 CA -1 0-1 37 O 1 2.5847 4.8843 2 CA -1 1 1 37 O 1 2.6059 4.9244 35 O 0 1 1 37 O 1 2.6095 4.9313 29 O 0 0 0 41 O 1 1.6202 3.0618 15 SI 0 0 0 41 O 1 2.3544 4.4491 7 CA 0 1 1 41 O 1 2.4691 4.6659 9 CA 0 0 0 41 O 1 2.6703 5.0461 2 CA 0 1 2 41 O 1 2.7169 5.1343 37 O 0 0 0 41 O 1 2.7650 5.2252 35 O 0 1 1 45 O 1 1.6006 3.0247 19 SI 0 0 0 45 O 1 2.2365 4.2263 9 CA 0 0 0 45 O 1 2.3608 4.4612 1 CA 0 0 0 45 O 1 2.5937 4.9015 46 O 0 0 0 45 O 1 2.6897 5.0827 38 O 0 0 0 45 O 1 2.7229 5.1456 37 O 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1.27 TCPU 0.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1.41 TCPU 0.87 ******************************************************************************* * * * * * 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 CA 39.9626 2 CA 39.9626 3 CA 39.9626 4 CA 39.9626 5 CA 39.9626 6 CA 39.9626 7 CA 39.9626 8 CA 39.9626 9 CA 39.9626 10 CA 39.9626 11 CA 39.9626 12 CA 39.9626 13 SI 27.9769 14 SI 27.9769 15 SI 27.9769 16 SI 27.9769 17 SI 27.9769 18 SI 27.9769 19 SI 27.9769 20 SI 27.9769 21 O 15.9949 22 O 15.9949 23 O 15.9949 24 O 15.9949 25 O 15.9949 26 O 15.9949 27 O 15.9949 28 O 15.9949 29 O 15.9949 30 O 15.9949 31 O 15.9949 32 O 15.9949 33 O 15.9949 34 O 15.9949 35 O 15.9949 36 O 15.9949 37 O 15.9949 38 O 15.9949 39 O 15.9949 40 O 15.9949 41 O 15.9949 42 O 15.9949 43 O 15.9949 44 O 15.9949 45 O 15.9949 46 O 15.9949 47 O 15.9949 48 O 15.9949 STEP SIZE 0.0030 ANGSTROM INFORMATION CONCERNING THE SCF+GRADIENT CALCULATIONS REQUIRED FOR GENERATING FREQUENCIES. IN PRINCIPLE 3N+1 SCF + GRADIENT CALCULATIONS ARE REQUIRED; FOR EACH OF THEM THE REMAINING POINT SYMMETRY IS INDICATED. POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B STARTING FROM THE GRADIENT GENERATED BY DISPLACEMENT A. N LABEL SYMBOL DISPLACEMENT SYM. 1 EQUILIBRIUM GEOMETRY 4 2 1 CA DX 2 3 1 CA DY 1 4 1 CA DZ 1 5 3 CA DX 2 6 3 CA DY 2 7 3 CA DZ 1 8 5 CA DX 1 9 5 CA DY 1 10 5 CA DZ 1 11 9 CA DX 1 12 9 CA DY 1 13 9 CA DZ 1 14 13 SI DX 2 15 13 SI DY 2 16 13 SI DZ 1 17 15 SI DX 1 18 15 SI DY 1 19 15 SI DZ 1 20 19 SI DX 2 21 19 SI DY 1 22 19 SI DZ 1 23 21 O DX 1 24 21 O DY 1 25 21 O DZ 1 26 25 O DX 2 27 25 O DY 2 28 25 O DZ 1 29 27 O DX 2 30 27 O DY 2 31 27 O DZ 1 32 29 O DX 1 33 29 O DY 1 34 29 O DZ 1 35 33 O DX 1 36 33 O DY 1 37 33 O DZ 1 38 37 O DX 1 39 37 O DY 1 40 37 O DZ 1 41 41 O DX 1 42 41 O DY 1 43 41 O DZ 1 44 45 O DX 1 45 45 O DY 1 46 45 O DZ 1 USE OF RESIDUAL SYMMETRY AFTER DISPLACEMENT NUMERICAL GRADIENT COMPUTED WITH A SINGLE DISPLACEMENT (+dx) FOR EACH CARTESIAN COORDINATE WITH RESPECT TO THE EQUILIBRIUM CONFIGURATION dx= 0.003 NUMBER OF IRREDUCIBLE ATOMS 15 NUMBER OF SCF+GRADIENT CALCULATIONS 46 ATOM SYMOP ORDER 1 2 2 3 2 2 5 2 2 9 2 2 13 1 1 15 1 1 19 1 1 21 1 1 25 1 1 27 1 1 29 1 1 33 1 1 37 2 2 41 2 2 45 1 1 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 18 9 19 NO.OF VECTORS CREATED 6999 STARS 1041 RMAX 197.35268 BOHR CAPPA:IS1 4;IS2 4;IS3 4; K PTS MONK NET 18; SYMMOPS: K SPACE 8;G SPACE 4 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 1.52 TCPU 0.95 DIMENSIONS P(G)= 2206952 F(G)= 353010 P(G),F(G) (IRR) 290516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 135 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 1.57 TCPU 1.00 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 2.07 TCPU 1.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 2.13 TCPU 1.43 THE FIRST POINT IS RESTORED FROM THE FREQINFO.DAT RESTART FROM AN INCOMPLETE HESSIAN MATRIX HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MAX ABS(DGRAD): MAXIMUM ABSOLUTE GRADIENT DIFFERENCE WITH RESPECT TO THE CENTRAL POINT DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT (DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS) ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM CENTRAL POINT -1.255266345597E+04 21 0.0000E+00 4 1 CA DX 6.0307E-04 -1.255266345416E+04 9 1.8056E-06 2 1 CA DY 2.2149E-04 -1.255266345531E+04 10 6.6013E-07 1 1 CA DZ 3.2569E-04 -1.255266345501E+04 8 9.5852E-07 1 3 CA DX 5.7128E-04 -1.255266345468E+04 12 1.2892E-06 2 3 CA DY 3.5959E-04 -1.255266345486E+04 12 1.1028E-06 2 3 CA DZ 4.9728E-04 -1.255266345452E+04 10 1.4465E-06 1 5 CA DX 4.2746E-04 -1.255266345481E+04 11 1.1531E-06 1 5 CA DY 5.6444E-04 -1.255266345490E+04 12 1.0706E-06 1 5 CA DZ 6.0005E-04 -1.255266345398E+04 14 1.9827E-06 1 9 CA DX 5.6102E-04 -1.255266345412E+04 12 1.8485E-06 1 9 CA DY 5.2038E-04 -1.255266345428E+04 14 1.6855E-06 1 9 CA DZ 5.6398E-04 -1.255266345537E+04 12 5.9547E-07 1 13 SI DX 2.4226E-03 -1.255266344950E+04 11 6.4675E-06 2 13 SI DY 2.9962E-03 -1.255266344796E+04 13 8.0075E-06 2 13 SI DZ 2.5534E-03 -1.255266344870E+04 13 7.2693E-06 1 15 SI DX 2.6371E-03 -1.255266344731E+04 10 8.6582E-06 1 15 SI DY 3.1304E-03 -1.255266344795E+04 15 8.0151E-06 1 15 SI DZ 2.2737E-03 -1.255266345055E+04 13 5.4215E-06 1 19 SI DX 3.0159E-03 -1.255266344856E+04 14 7.4041E-06 2 19 SI DY 2.5989E-03 -1.255266344857E+04 13 7.4011E-06 1 19 SI DZ 2.7619E-03 -1.255266344811E+04 10 7.8577E-06 1 21 O DX 7.9436E-04 -1.255266345393E+04 13 2.0403E-06 1 21 O DY 6.4503E-04 -1.255266345401E+04 14 1.9534E-06 1 21 O DZ 1.5390E-03 -1.255266345105E+04 12 4.9133E-06 1 25 O DX 1.6990E-03 -1.255266345038E+04 12 5.5907E-06 2 25 O DY 6.3614E-04 -1.255266345420E+04 13 1.7621E-06 2 25 O DZ 5.1007E-04 -1.255266345449E+04 11 1.4783E-06 1 27 O DX 3.9745E-04 -1.255266345490E+04 11 1.0640E-06 2 27 O DY 1.9273E-03 -1.255266345035E+04 17 5.6200E-06 2 27 O DZ 4.3938E-04 -1.255266345468E+04 11 1.2822E-06 1 29 O DX 7.4551E-04 -1.255266345357E+04 11 2.3947E-06 1 29 O DY 6.6398E-04 -1.255266345413E+04 14 1.8413E-06 1 29 O DZ 1.4667E-03 -1.255266345181E+04 12 4.1538E-06 1 33 O DX 1.8922E-03 -1.255266345148E+04 12 4.4892E-06 1 33 O DY 7.0718E-04 -1.255266345426E+04 13 1.7054E-06 1 33 O DZ 4.6581E-04 -1.255266345392E+04 12 2.0464E-06 1 37 O DX 1.1996E-03 -1.255266345222E+04 11 3.7421E-06 1 37 O DY 9.9020E-04 -1.255266345215E+04 13 3.8140E-06 1 37 O DZ 1.4920E-03 -1.255266345155E+04 13 4.4137E-06 1 41 O DX 4.6047E-04 -1.255266345504E+04 10 9.2581E-07 1 41 O DY 2.0452E-03 -1.255266345061E+04 15 5.3618E-06 1 41 O DZ 4.0181E-04 -1.255266345473E+04 12 1.2333E-06 1 45 O DX 1.0791E-03 -1.255266345267E+04 17 3.3019E-06 1 45 O DY 1.1244E-03 -1.255266345228E+04 12 3.6876E-06 1 45 O DZ 1.0979E-03 -1.255266345246E+04 14 3.5037E-06 1 GCALCO - MAX INDICES DIRECT LATTICE VECTOR 18 9 19 NO.OF VECTORS CREATED 6999 STARS 1041 RMAX 197.35268 BOHR CAPPA:IS1 4;IS2 4;IS3 4; K PTS MONK NET 18; SYMMOPS: K SPACE 8;G SPACE 4 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 29309.72 TCPU 28862.18 DIMENSIONS P(G)= 2206952 F(G)= 353010 P(G),F(G) (IRR) 290516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 135 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 29309.74 TCPU 28862.20 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 29310.22 TCPU 28862.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 29310.28 TCPU 28862.54 +++ 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. IN CLASSES WRITTEN AS CX.Y OR SX.Y, X.Y IS A DECIMAL NUMBER THAT APPROACHES THE OPERATION FRACTIONAL ORDER.] (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING OF THE IRREPS (SEE MANUAL)) K[ 1] ( 0 0 0) CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD) ------------------------------------------------------------------------ C2 | 2; SGV | 3; SGV' | 4; IRREP/CLA E C2 SGV SGV' -------------------------------- A1 | 1.00 1.00 1.00 1.00 A2 | 1.00 1.00 -1.00 -1.00 B1 | 1.00 -1.00 1.00 -1.00 B2 | 1.00 -1.00 -1.00 1.00 A1 -(1, 37); A2 -(1, 33); B1 -(1, 35); B2 -(1, 39); 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 -0.9357E-10 -2.1231 -0.0636 (B2 ) A ( 0.00) A 2- 2 -0.7924E-10 -1.9537 -0.0586 (A1 ) A ( 0.00) A 3- 3 -0.4747E-10 -1.5121 -0.0453 (B1 ) A ( 0.00) A 4- 4 0.1722E-06 91.0697 2.7302 (B1 ) A ( 0.00) A 5- 5 0.1847E-06 94.3196 2.8276 (B2 ) A ( 0.00) A 6- 6 0.2065E-06 99.7380 2.9901 (A2 ) I ( 0.00) A 7- 7 0.2544E-06 110.6899 3.3184 (A2 ) I ( 0.00) A 8- 8 0.2670E-06 113.3979 3.3996 (B2 ) A ( 0.00) A 9- 9 0.2764E-06 115.3911 3.4593 (B1 ) A ( 0.00) A 10- 10 0.2830E-06 116.7560 3.5003 (A1 ) A ( 0.00) A 11- 11 0.3288E-06 125.8407 3.7726 (B1 ) A ( 0.00) A 12- 12 0.3370E-06 127.4036 3.8195 (A1 ) A ( 0.00) A 13- 13 0.3446E-06 128.8419 3.8626 (A2 ) I ( 0.00) A 14- 14 0.3507E-06 129.9695 3.8964 (B2 ) A ( 0.00) A 15- 15 0.4242E-06 142.9400 4.2852 (B1 ) A ( 0.00) A 16- 16 0.4388E-06 145.3886 4.3586 (B2 ) A ( 0.00) A 17- 17 0.4488E-06 147.0363 4.4080 (A2 ) I ( 0.00) A 18- 18 0.4687E-06 150.2503 4.5044 (A1 ) A ( 0.00) A 19- 19 0.4849E-06 152.8327 4.5818 (B2 ) A ( 0.00) A 20- 20 0.5136E-06 157.2901 4.7154 (A1 ) A ( 0.00) A 21- 21 0.5493E-06 162.6691 4.8767 (B1 ) A ( 0.00) A 22- 22 0.5640E-06 164.8255 4.9413 (A2 ) I ( 0.00) A 23- 23 0.6014E-06 170.1968 5.1024 (B2 ) A ( 0.00) A 24- 24 0.6349E-06 174.8759 5.2426 (B1 ) A ( 0.00) A 25- 25 0.6723E-06 179.9611 5.3951 (B2 ) A ( 0.00) A 26- 26 0.6871E-06 181.9315 5.4542 (B1 ) A ( 0.00) A 27- 27 0.6892E-06 182.2053 5.4624 (A2 ) I ( 0.00) A 28- 28 0.7110E-06 185.0618 5.5480 (A1 ) A ( 0.00) A 29- 29 0.7652E-06 191.9884 5.7557 (B2 ) A ( 0.00) A 30- 30 0.7831E-06 194.2170 5.8225 (B1 ) A ( 0.00) A 31- 31 0.8290E-06 199.8300 5.9908 (A2 ) I ( 0.00) A 32- 32 0.8339E-06 200.4158 6.0083 (A1 ) A ( 0.00) A 33- 33 0.8568E-06 203.1565 6.0905 (B1 ) A ( 0.00) A 34- 34 0.8950E-06 207.6353 6.2248 (B2 ) A ( 0.00) A 35- 35 0.8972E-06 207.8844 6.2322 (A1 ) A ( 0.00) A 36- 36 0.9032E-06 208.5762 6.2530 (B1 ) A ( 0.00) A 37- 37 0.1013E-05 220.8547 6.6211 (A2 ) I ( 0.00) A 38- 38 0.1021E-05 221.7700 6.6485 (A1 ) A ( 0.00) A 39- 39 0.1043E-05 224.1357 6.7194 (B2 ) A ( 0.00) A 40- 40 0.1117E-05 231.9249 6.9529 (A1 ) A ( 0.00) A 41- 41 0.1140E-05 234.3401 7.0253 (B1 ) A ( 0.00) A 42- 42 0.1212E-05 241.6047 7.2431 (A2 ) I ( 0.00) A 43- 43 0.1238E-05 244.1698 7.3200 (B2 ) A ( 0.00) A 44- 44 0.1257E-05 246.0481 7.3763 (A1 ) A ( 0.00) A 45- 45 0.1258E-05 246.1655 7.3799 (B2 ) A ( 0.00) A 46- 46 0.1272E-05 247.5394 7.4210 (A2 ) I ( 0.00) A 47- 47 0.1324E-05 252.5095 7.5700 (A1 ) A ( 0.00) A 48- 48 0.1336E-05 253.6715 7.6049 (A2 ) I ( 0.00) A 49- 49 0.1337E-05 253.7375 7.6069 (B2 ) A ( 0.00) A 50- 50 0.1349E-05 254.9143 7.6421 (B1 ) A ( 0.00) A 51- 51 0.1379E-05 257.7220 7.7263 (A1 ) A ( 0.00) A 52- 52 0.1390E-05 258.7681 7.7577 (A2 ) I ( 0.00) A 53- 53 0.1443E-05 263.6310 7.9035 (A2 ) I ( 0.00) A 54- 54 0.1518E-05 270.4015 8.1064 (B1 ) A ( 0.00) A 55- 55 0.1523E-05 270.8732 8.1206 (A1 ) A ( 0.00) A 56- 56 0.1546E-05 272.8705 8.1805 (B2 ) A ( 0.00) A 57- 57 0.1613E-05 278.7170 8.3557 (B1 ) A ( 0.00) A 58- 58 0.1637E-05 280.7980 8.4181 (A1 ) A ( 0.00) A 59- 59 0.1681E-05 284.5874 8.5317 (B1 ) A ( 0.00) A 60- 60 0.1685E-05 284.8589 8.5399 (A2 ) I ( 0.00) A 61- 61 0.1689E-05 285.2065 8.5503 (B2 ) A ( 0.00) A 62- 62 0.1826E-05 296.6131 8.8922 (B2 ) A ( 0.00) A 63- 63 0.1858E-05 299.1421 8.9681 (A2 ) I ( 0.00) A 64- 64 0.1859E-05 299.2529 8.9714 (A1 ) A ( 0.00) A 65- 65 0.1924E-05 304.4010 9.1257 (B2 ) A ( 0.00) A 66- 66 0.1979E-05 308.7303 9.2555 (B1 ) A ( 0.00) A 67- 67 0.2126E-05 319.9764 9.5927 (B2 ) A ( 0.00) A 68- 68 0.2130E-05 320.2946 9.6022 (A1 ) A ( 0.00) A 69- 69 0.2143E-05 321.2901 9.6320 (A2 ) I ( 0.00) A 70- 70 0.2241E-05 328.5874 9.8508 (A2 ) I ( 0.00) A 71- 71 0.2262E-05 330.0938 9.8960 (B1 ) A ( 0.00) A 72- 72 0.2353E-05 336.6607 10.0928 (B1 ) A ( 0.00) A 73- 73 0.2411E-05 340.8049 10.2171 (A1 ) A ( 0.00) A 74- 74 0.2457E-05 344.0006 10.3129 (B2 ) A ( 0.00) A 75- 75 0.2526E-05 348.7862 10.4563 (A1 ) A ( 0.00) A 76- 76 0.2574E-05 352.1279 10.5565 (B1 ) A ( 0.00) A 77- 77 0.2641E-05 356.6723 10.6928 (A2 ) I ( 0.00) A 78- 78 0.2707E-05 361.0981 10.8254 (B2 ) A ( 0.00) A 79- 79 0.2733E-05 362.8099 10.8768 (A1 ) A ( 0.00) A 80- 80 0.2905E-05 374.0982 11.2152 (A2 ) I ( 0.00) A 81- 81 0.3110E-05 387.0687 11.6040 (B1 ) A ( 0.00) A 82- 82 0.3111E-05 387.1074 11.6052 (B2 ) A ( 0.00) A 83- 83 0.3272E-05 396.9978 11.9017 (B2 ) A ( 0.00) A 84- 84 0.3289E-05 398.0133 11.9321 (B1 ) A ( 0.00) A 85- 85 0.3312E-05 399.4262 11.9745 (A1 ) A ( 0.00) A 86- 86 0.3539E-05 412.9093 12.3787 (A2 ) I ( 0.00) A 87- 87 0.3540E-05 412.9170 12.3789 (B2 ) A ( 0.00) A 88- 88 0.3675E-05 420.7202 12.6129 (B1 ) A ( 0.00) A 89- 89 0.3748E-05 424.8696 12.7373 (A2 ) I ( 0.00) A 90- 90 0.3854E-05 430.8824 12.9175 (B1 ) A ( 0.00) A 91- 91 0.3883E-05 432.4979 12.9660 (A1 ) A ( 0.00) A 92- 92 0.3983E-05 437.9924 13.1307 (B2 ) A ( 0.00) A 93- 93 0.4631E-05 472.3075 14.1594 (B1 ) A ( 0.00) A 94- 94 0.4718E-05 476.7066 14.2913 (A2 ) I ( 0.00) A 95- 95 0.4804E-05 481.0517 14.4216 (B2 ) A ( 0.00) A 96- 96 0.4836E-05 482.6387 14.4691 (A1 ) A ( 0.00) A 97- 97 0.5157E-05 498.3860 14.9412 (A2 ) I ( 0.00) A 98- 98 0.5397E-05 509.8604 15.2852 (A1 ) A ( 0.00) A 99- 99 0.5431E-05 511.4612 15.3332 (B1 ) A ( 0.00) A 100- 100 0.5474E-05 513.5171 15.3949 (B2 ) A ( 0.00) A 101- 101 0.5664E-05 522.3506 15.6597 (A2 ) I ( 0.00) A 102- 102 0.5860E-05 531.2972 15.9279 (A1 ) A ( 0.00) A 103- 103 0.5917E-05 533.8844 16.0055 (B2 ) A ( 0.00) A 104- 104 0.6052E-05 539.9409 16.1870 (B1 ) A ( 0.00) A 105- 105 0.6247E-05 548.5565 16.4453 (A1 ) A ( 0.00) A 106- 106 0.6422E-05 556.1780 16.6738 (A2 ) I ( 0.00) A 107- 107 0.6644E-05 565.7138 16.9597 (A1 ) A ( 0.00) A 108- 108 0.6692E-05 567.7733 17.0214 (B2 ) A ( 0.00) A 109- 109 0.6705E-05 568.3015 17.0372 (B1 ) A ( 0.00) A 110- 110 0.6912E-05 577.0073 17.2982 (B2 ) A ( 0.00) A 111- 111 0.6952E-05 578.6851 17.3485 (A1 ) A ( 0.00) A 112- 112 0.7170E-05 587.6966 17.6187 (A2 ) I ( 0.00) A 113- 113 0.9279E-05 668.5653 20.0431 (A1 ) A ( 0.00) A 114- 114 0.9578E-05 679.2445 20.3632 (A2 ) I ( 0.00) A 115- 115 0.1041E-04 708.0469 21.2267 (B1 ) A ( 0.00) A 116- 116 0.1046E-04 709.8980 21.2822 (B2 ) A ( 0.00) A 117- 117 0.1398E-04 820.7474 24.6054 (B2 ) A ( 0.00) A 118- 118 0.1401E-04 821.3984 24.6249 (A1 ) A ( 0.00) A 119- 119 0.1411E-04 824.4722 24.7171 (B1 ) A ( 0.00) A 120- 120 0.1432E-04 830.5843 24.9003 (B2 ) A ( 0.00) A 121- 121 0.1494E-04 848.2964 25.4313 (A2 ) I ( 0.00) A 122- 122 0.1503E-04 850.9464 25.5107 (A1 ) A ( 0.00) A 123- 123 0.1550E-04 864.0546 25.9037 (A1 ) A ( 0.00) A 124- 124 0.1617E-04 882.4412 26.4549 (B2 ) A ( 0.00) A 125- 125 0.1624E-04 884.5126 26.5170 (A2 ) I ( 0.00) A 126- 126 0.1639E-04 888.4763 26.6359 (B1 ) A ( 0.00) A 127- 127 0.1667E-04 896.0043 26.8615 (B2 ) A ( 0.00) A 128- 128 0.1673E-04 897.6453 26.9107 (A1 ) A ( 0.00) A 129- 129 0.1696E-04 903.8423 27.0965 (A2 ) I ( 0.00) A 130- 130 0.1742E-04 915.9512 27.4595 (B1 ) A ( 0.00) A 131- 131 0.1768E-04 922.8638 27.6668 (B1 ) A ( 0.00) A 132- 132 0.1804E-04 932.3091 27.9499 (A1 ) A ( 0.00) A 133- 133 0.1814E-04 934.8533 28.0262 (B2 ) A ( 0.00) A 134- 134 0.1864E-04 947.5727 28.4075 (A1 ) A ( 0.00) A 135- 135 0.1869E-04 948.7198 28.4419 (A2 ) I ( 0.00) A 136- 136 0.1913E-04 959.9044 28.7772 (B2 ) A ( 0.00) A 137- 137 0.1975E-04 975.3016 29.2388 (A1 ) A ( 0.00) A 138- 138 0.1984E-04 977.6905 29.3104 (B1 ) A ( 0.00) A 139- 139 0.2003E-04 982.2283 29.4465 (B2 ) A ( 0.00) A 140- 140 0.2055E-04 994.8184 29.8239 (A1 ) A ( 0.00) A 141- 141 0.2074E-04 999.4520 29.9628 (A2 ) I ( 0.00) A 142- 142 0.2144E-04 1016.1355 30.4630 (A2 ) I ( 0.00) A 143- 143 0.2244E-04 1039.6749 31.1687 (B2 ) A ( 0.00) A 144- 144 0.2262E-04 1043.9050 31.2955 (B1 ) A ( 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 -2.1231 (B2 ) 2 -1.9537 (A1 ) 3 -1.5121 (B1 ) 4 91.0697 (B1 ) (?) 5 CA 8 CA(0.0) 10 CA(1.0) 0.0 (?) 7 CA 6 CA(0.0) 12 CA(1.0) 0.0 5 94.3196 (B2 ) (?) 1 CA 5 CA(0.0) 17 SI(1.0) 0.0 (?) 1 CA 6 CA(0.0) 18 SI(1.0) 0.0 (?) 2 CA 7 CA(0.0) 15 SI(1.0) 0.0 (?) 2 CA 8 CA(0.0) 16 SI(1.0) 0.0 6 99.7380 (A2 ) (?) 3 CA 5 CA(0.0) 11 CA(1.0) 0.0 (?) 3 CA 8 CA(0.0) 10 CA(1.0) 0.0 (?) 4 CA 6 CA(0.0) 12 CA(1.0) -0.1 (?) 4 CA 7 CA(0.0) 9 CA(1.0) 0.0 (?) 8 CA 5 CA(0.0) 1 CA(1.0) 0.0 (?) 11 CA 5 CA(0.1) 3 CA(0.9) 0.0 (?) 6 CA 7 CA(0.0) 2 CA(1.0) 0.0 (?) 12 CA 6 CA(0.1) 4 CA(0.9) 0.0 (?) 9 CA 7 CA(0.1) 4 CA(0.9) 0.0 (?) 10 CA 8 CA(0.1) 3 CA(0.9) 0.0 7 110.6899 (A2 ) (S) 33 O 1 CA(0.7) 11 CA(0.3) 0.0 (S) 34 O 1 CA(0.7) 12 CA(0.3) 0.0 (S) 2 CA 35 O (0.7) 11 CA(0.3) 0.0 (S) 2 CA 36 O (0.7) 12 CA(0.3) 0.0 (B) 8 CA 5 CA(0.0) 4 CA(1.0) 0.0 (B) 7 CA 6 CA(0.0) 3 CA(1.0) 0.0 8 113.3979 (B2 ) (B) 45 O 1 CA(0.1) 5 CA(0.9) 0.0 (B) 46 O 1 CA(0.1) 6 CA(0.9) 0.0 (B) 47 O 2 CA(0.1) 7 CA(0.9) 0.0 (B) 48 O 2 CA(0.1) 8 CA(0.9) 0.0 (B) 45 O 9 CA(0.0) 21 O (0.9) 0.0 (B) 46 O 10 CA(0.0) 22 O (0.9) 0.0 (B) 47 O 11 CA(0.0) 23 O (0.9) 0.0 (B) 48 O 12 CA(0.0) 24 O (0.9) 0.0 9 115.3911 (B1 ) (B) 1 CA 11 CA(0.0) 7 CA(1.0) 0.0 (B) 1 CA 12 CA(0.0) 8 CA(1.0) 0.0 (O) 19 SI 1 CA(0.0) 45 O (0.7) 0.0 (O) 2 CA 20 SI(0.0) 48 O (0.7) 0.0 10 116.7560 (A1 ) (B) 5 CA 1 CA(0.0) 46 O (0.9) 0.0 (B) 6 CA 1 CA(0.0) 45 O (0.9) 0.0 (B) 7 CA 2 CA(0.0) 48 O (0.9) 0.0 (B) 8 CA 2 CA(0.0) 47 O (0.9) 0.0 11 125.8407 (B1 ) (B) 1 CA 19 SI(0.0) 37 O (1.0) 0.0 (B) 39 O 1 CA(0.0) 43 O (1.0) 0.0 (B) 40 O 1 CA(0.0) 44 O (1.0) 0.0 (S) 43 O 1 CA(1.0) 0.0 (S) 44 O 1 CA(1.0) 0.0 (B) 45 O 1 CA(0.0) 33 O (1.0) 0.0 (B) 46 O 1 CA(0.0) 34 O (1.0) 0.0 (B) 2 CA 20 SI(0.0) 40 O (1.0) 0.0 (B) 47 O 2 CA(0.0) 35 O (1.0) 0.0 (B) 48 O 2 CA(0.0) 36 O (1.0) 0.0 (S) 9 CA 5 CA(0.6) 9 CA(0.4) 0.0 (B) 9 CA 5 CA(0.3) 9 CA(0.7) 0.0 (S) 10 CA 6 CA(0.6) 10 CA(0.4) 0.0 (B) 10 CA 6 CA(0.3) 10 CA(0.7) 0.0 (S) 11 CA 7 CA(0.6) 11 CA(0.4) 0.0 (B) 11 CA 7 CA(0.3) 11 CA(0.7) 0.0 (S) 12 CA 8 CA(0.6) 12 CA(0.4) 0.0 (B) 12 CA 8 CA(0.3) 12 CA(0.7) 0.0 12 127.4036 (A1 ) (B) 11 CA 5 CA(0.1) 21 O (0.9) 0.0 (B) 12 CA 6 CA(0.1) 22 O (0.9) 0.0 (B) 9 CA 7 CA(0.1) 23 O (0.9) 0.0 (B) 10 CA 8 CA(0.1) 24 O (0.9) 0.0 13 128.8419 (A2 ) (B) 8 CA 5 CA(0.0) 9 CA(1.0) 0.0 (B) 7 CA 6 CA(0.0) 10 CA(1.0) 0.0 14 129.9695 (B2 ) (B) 11 CA 1 CA(0.2) 6 CA(0.8) 0.0 (B) 12 CA 1 CA(0.2) 5 CA(0.8) 0.0 15 142.9400 (B1 ) (B) 11 CA 1 CA(0.3) 6 CA(0.7) 0.0 (B) 12 CA 1 CA(0.3) 5 CA(0.7) 0.0 (B) 19 SI 1 CA(0.0) 43 O (1.0) 0.0 (B) 39 O 1 CA(0.4) 44 O (0.5) 0.0 (B) 40 O 1 CA(0.4) 43 O (0.5) 0.0 (B) 20 SI 2 CA(0.0) 47 O (0.9) 0.0 16 145.3886 (B2 ) (B) 1 CA 5 CA(0.2) 27 O (0.8) 0.0 (B) 1 CA 6 CA(0.2) 28 O (0.8) -0.1 (B) 45 O 1 CA(0.0) 40 O (0.9) 0.0 (B) 46 O 1 CA(0.0) 39 O (0.9) 0.0 (B) 2 CA 7 CA(0.2) 28 O (0.8) 0.0 (B) 2 CA 8 CA(0.2) 27 O (0.8) 0.0 (O) 47 O 2 CA(0.0) 35 O (0.7) 0.0 (O) 48 O 2 CA(0.0) 36 O (0.7) 0.0 17 147.0363 (A2 ) (B) 11 CA 1 CA(0.1) 12 CA(0.9) 0.0 (B) 12 CA 1 CA(0.1) 19 SI(0.9) 0.0 (S) 39 O 1 CA(0.5) 19 SI(0.4) 0.0 (S) 40 O 1 CA(0.5) 39 O (0.4) 0.0 (B) 9 CA 33 O (0.0) 1 CA(0.9) 0.0 (B) 10 CA 34 O (0.0) 1 CA(0.9) 0.0 (B) 35 O 11 CA(0.0) 1 CA(0.9) 0.0 (B) 36 O 12 CA(0.0) 1 CA(0.9) 0.0 18 150.2503 (A1 ) (B) 5 CA 3 CA(0.0) 6 CA(1.0) 0.0 (B) 8 CA 3 CA(0.0) 7 CA(1.0) 0.0 (B) 6 CA 4 CA(0.0) 5 CA(1.0) 0.0 (B) 7 CA 4 CA(0.0) 8 CA(1.0) -0.1 19 152.8327 (B2 ) (B) 19 SI 1 CA(0.0) 43 O (1.0) 0.0 (B) 33 O 1 CA(0.3) 6 CA(0.7) 0.0 (B) 34 O 1 CA(0.3) 5 CA(0.7) 0.0 (S) 43 O 1 CA(1.0) 0.0 (S) 44 O 1 CA(1.0) 0.0 (B) 45 O 1 CA(0.2) 43 O (0.8) 0.0 (B) 46 O 1 CA(0.2) 44 O (0.8) 0.0 (B) 20 SI 2 CA(0.0) 47 O (1.0) 0.0 (B) 35 O 2 CA(0.3) 8 CA(0.7) 0.0 (B) 36 O 2 CA(0.3) 7 CA(0.7) 0.0 (B) 47 O 2 CA(0.2) 20 SI(0.7) 0.0 (B) 48 O 2 CA(0.2) 47 O (0.7) 0.0 20 157.2901 (A1 ) (S) 8 CA 5 CA(1.0) 0.0 (B) 13 SI 5 CA(0.0) 25 O (1.0) 0.0 (S) 7 CA 6 CA(1.0) 0.0 (B) 14 SI 6 CA(0.0) 26 O (1.0) 0.0 (B) 7 CA 14 SI(0.0) 26 O (1.0) 0.0 (B) 8 CA 13 SI(0.0) 25 O (1.0) 0.0 21 162.6691 (B1 ) (S) 5 CA 1 CA(0.9) 0.0 (S) 6 CA 1 CA(0.9) 0.0 (B) 1 CA 11 CA(0.0) 35 O (1.0) 0.0 (B) 1 CA 12 CA(0.0) 36 O (1.0) 0.0 (S) 7 CA 2 CA(0.9) 0.0 (S) 8 CA 2 CA(0.9) 0.0 (B) 5 CA 11 CA(0.1) 35 O (0.9) 0.0 (B) 6 CA 12 CA(0.1) 36 O (0.9) 0.0 (B) 7 CA 9 CA(0.1) 33 O (0.9) 0.0 (B) 8 CA 10 CA(0.1) 34 O (0.9) 0.0 (O) 45 O 9 CA(0.0) 21 O (0.5) 0.0 (O) 46 O 10 CA(0.0) 22 O (0.5) 0.0 (O) 47 O 11 CA(0.0) 23 O (0.5) 0.0 (O) 48 O 12 CA(0.0) 24 O (0.5) 0.0 22 164.8255 (A2 ) (B) 9 CA 5 CA(0.0) 27 O (1.0) 0.0 (B) 9 CA 5 CA(0.2) 1 CA(0.8) 0.0 (B) 10 CA 6 CA(0.0) 28 O (1.0) 0.0 (B) 10 CA 6 CA(0.2) 1 CA(0.8) 0.0 (B) 11 CA 7 CA(0.0) 28 O (1.0) 0.0 (B) 11 CA 7 CA(0.2) 2 CA(0.8) 0.0 (B) 12 CA 8 CA(0.0) 27 O (1.0) 0.0 (B) 12 CA 8 CA(0.2) 2 CA(0.8) 0.0 23 170.1968 (B2 ) (S) 33 O 1 CA(1.0) 0.0 (S) 34 O 1 CA(1.0) 0.0 (S) 35 O 2 CA(1.0) 0.0 (S) 36 O 2 CA(1.0) 0.0 24 174.8759 (B1 ) (S) 33 O 1 CA(0.9) 0.0 (S) 34 O 1 CA(0.9) 0.0 (S) 35 O 2 CA(0.9) 0.0 (S) 36 O 2 CA(0.9) 0.0 25 179.9611 (B2 ) (B) 1 CA 5 CA(0.3) 17 SI(0.7) 0.0 (B) 1 CA 6 CA(0.3) 18 SI(0.7) 0.0 (B) 11 CA 1 CA(0.0) 33 O (1.0) 0.0 (B) 12 CA 1 CA(0.0) 34 O (1.0) 0.0 (S) 39 O 1 CA(0.8) 45 O (0.2) 0.0 (S) 40 O 1 CA(0.8) 46 O (0.2) 0.0 (B) 45 O 1 CA(0.0) 12 CA(1.0) 0.0 (B) 46 O 1 CA(0.0) 11 CA(1.0) 0.0 (B) 2 CA 7 CA(0.3) 15 SI(0.7) 0.0 (B) 2 CA 8 CA(0.3) 16 SI(0.7) 0.0 (B) 47 O 2 CA(0.0) 35 O (0.9) 0.0 (B) 48 O 2 CA(0.0) 36 O (0.9) 0.0 26 181.9315 (B1 ) (B) 8 CA 5 CA(0.0) 27 O (1.0) 0.0 (B) 7 CA 6 CA(0.0) 28 O (1.0) 0.0 27 182.2053 (A2 ) (B) 45 O 1 CA(0.0) 33 O (1.0) 0.0 (B) 46 O 1 CA(0.0) 34 O (1.0) 0.0 (B) 47 O 2 CA(0.0) 35 O (1.0) 0.0 (B) 48 O 2 CA(0.0) 36 O (1.0) 0.0 (O) 45 O 9 CA(0.1) 21 O (0.7) 0.0 (O) 46 O 10 CA(0.1) 22 O (0.7) 0.0 (O) 47 O 11 CA(0.1) 23 O (0.7) 0.0 (O) 48 O 12 CA(0.1) 24 O (0.7) 0.0 (O) 45 O 19 SI(0.0) 37 O (0.7) 0.0 (O) 46 O 19 SI(0.0) 38 O (0.7) 0.0 (O) 47 O 20 SI(0.0) 39 O (0.7) 0.0 (O) 48 O 20 SI(0.0) 40 O (0.7) 0.0 28 185.0618 (A1 ) (B) 29 O 3 CA(0.0) 7 CA(1.0) 0.0 (B) 32 O 3 CA(0.0) 6 CA(1.0) 0.0 (B) 30 O 4 CA(0.0) 8 CA(1.0) 0.0 (B) 31 O 4 CA(0.0) 5 CA(1.0) 0.0 (B) 43 O 5 CA(0.0) 27 O (0.9) 0.0 (B) 44 O 6 CA(0.0) 28 O (0.9) 0.0 (B) 41 O 7 CA(0.0) 28 O (0.9) 0.0 (B) 42 O 8 CA(0.0) 27 O (0.9) 0.0 29 191.9884 (B2 ) (B) 6 CA 3 CA(0.0) 7 CA(1.0) -0.1 (S) 6 CA 3 CA(0.6) 27 O (0.4) -0.1 (B) 7 CA 3 CA(0.0) 6 CA(1.0) -0.1 (S) 7 CA 3 CA(0.6) 27 O (0.4) -0.1 (B) 5 CA 4 CA(0.0) 8 CA(1.0) 0.0 (S) 5 CA 4 CA(0.6) 28 O (0.4) 0.0 (B) 8 CA 4 CA(0.0) 5 CA(1.0) 0.0 (S) 8 CA 4 CA(0.6) 28 O (0.4) 0.0 30 194.2170 (B1 ) (B) 9 CA 15 SI(0.0) 37 O (1.0) 0.0 (B) 29 O 9 CA(0.2) 21 O (0.8) 0.0 (B) 37 O 9 CA(0.5) 45 O (0.5) 0.0 (O) 41 O 9 CA(0.0) 21 O (0.8) 0.0 (B) 10 CA 16 SI(0.0) 38 O (1.0) 0.0 (B) 30 O 10 CA(0.2) 22 O (0.8) 0.0 (B) 38 O 10 CA(0.5) 46 O (0.5) 0.0 (O) 42 O 10 CA(0.0) 22 O (0.8) 0.0 (B) 11 CA 17 SI(0.0) 39 O (1.0) 0.0 (B) 31 O 11 CA(0.2) 23 O (0.8) 0.0 (B) 39 O 11 CA(0.5) 47 O (0.5) 0.0 (O) 43 O 11 CA(0.0) 23 O (0.8) 0.0 (B) 12 CA 18 SI(0.0) 40 O (1.0) 0.0 (B) 32 O 12 CA(0.2) 24 O (0.8) 0.0 (B) 40 O 12 CA(0.5) 48 O (0.5) 0.0 (O) 44 O 12 CA(0.0) 24 O (0.8) 0.0 31 199.8300 (A2 ) (B) 6 CA 3 CA(0.3) 21 O (0.7) 0.0 (B) 3 CA 6 CA(0.0) 28 O (1.0) 0.0 (B) 7 CA 3 CA(0.3) 24 O (0.7) 0.0 (B) 3 CA 7 CA(0.0) 28 O (1.0) 0.0 (B) 5 CA 4 CA(0.3) 22 O (0.7) 0.0 (B) 4 CA 5 CA(0.0) 27 O (1.0) 0.0 (B) 8 CA 4 CA(0.3) 23 O (0.7) 0.0 (B) 4 CA 8 CA(0.0) 27 O (1.0) 0.0 (B) 25 O 5 CA(0.2) 8 CA(0.8) 0.0 (B) 31 O 5 CA(0.0) 11 CA(1.0) 0.0 (B) 26 O 6 CA(0.2) 7 CA(0.8) 0.0 (B) 32 O 6 CA(0.0) 12 CA(1.0) 0.0 (B) 26 O 7 CA(0.2) 6 CA(0.8) 0.1 (B) 29 O 7 CA(0.0) 9 CA(1.0) 0.1 (B) 25 O 8 CA(0.2) 5 CA(0.8) 0.0 (B) 30 O 8 CA(0.0) 10 CA(1.0) 0.0 32 200.4158 (A1 ) (B) 3 CA 5 CA(0.4) 27 O (0.6) 0.0 (B) 3 CA 8 CA(0.4) 27 O (0.6) 0.0 (S) 27 O 3 CA(0.9) 0.0 (B) 4 CA 6 CA(0.4) 28 O (0.6) 0.0 (B) 7 CA 4 CA(0.4) 28 O (0.6) 0.0 (S) 28 O 4 CA(0.9) 0.0 33 203.1565 (B1 ) (B) 5 CA 8 CA(0.0) 30 O (0.9) 0.0 (S) 31 O 5 CA(0.8) 11 CA(0.2) 0.0 (B) 6 CA 7 CA(0.0) 29 O (0.9) 0.0 (S) 32 O 6 CA(0.8) 12 CA(0.2) 0.0 (S) 7 CA 29 O (0.8) 9 CA(0.2) 0.0 (S) 30 O 8 CA(0.8) 10 CA(0.2) 0.0 34 207.6353 (B2 ) (B) 3 CA 5 CA(0.0) 17 SI(1.0) 0.0 (B) 6 CA 3 CA(0.3) 6 CA(0.7) -0.1 (S) 6 CA 3 CA(0.5) 5 CA(0.5) -0.1 (B) 7 CA 3 CA(0.3) 7 CA(0.7) 0.0 (S) 7 CA 3 CA(0.5) 8 CA(0.5) 0.0 (B) 3 CA 8 CA(0.0) 16 SI(1.0) 0.0 (B) 26 O 3 CA(0.1) 27 O (0.9) 0.0 (B) 5 CA 4 CA(0.3) 5 CA(0.7) 0.0 (S) 5 CA 4 CA(0.5) 6 CA(0.5) 0.0 (B) 4 CA 6 CA(0.0) 18 SI(1.0) -0.1 (B) 4 CA 7 CA(0.0) 15 SI(1.0) -0.1 (B) 8 CA 4 CA(0.3) 8 CA(0.7) 0.0 (S) 8 CA 4 CA(0.5) 7 CA(0.5) 0.0 (B) 25 O 4 CA(0.1) 14 SI(0.9) 0.0 35 207.8844 (A1 ) (B) 33 O 9 CA(0.3) 5 CA(0.7) 0.0 (O) 45 O 9 CA(0.1) 33 O (0.7) 0.0 (B) 34 O 10 CA(0.3) 6 CA(0.7) 0.0 (O) 46 O 10 CA(0.1) 34 O (0.7) 0.0 (B) 35 O 11 CA(0.3) 7 CA(0.7) 0.0 (O) 47 O 11 CA(0.1) 35 O (0.7) 0.0 (B) 36 O 12 CA(0.3) 8 CA(0.7) 0.0 (O) 48 O 12 CA(0.1) 36 O (0.7) 0.0 36 208.5762 (B1 ) (B) 3 CA 5 CA(0.4) 11 CA(0.5) 0.0 (B) 6 CA 3 CA(0.1) 21 O (0.9) 0.0 (B) 3 CA 6 CA(0.0) 1 CA(1.0) 0.0 (B) 7 CA 3 CA(0.1) 24 O (0.9) -0.1 (B) 3 CA 7 CA(0.0) 2 CA(1.0) -0.1 (B) 3 CA 8 CA(0.4) 10 CA(0.5) 0.0 (B) 5 CA 4 CA(0.1) 22 O (0.9) 0.0 (B) 4 CA 5 CA(0.0) 1 CA(1.0) 0.0 (B) 4 CA 6 CA(0.4) 12 CA(0.5) 0.0 (B) 4 CA 7 CA(0.4) 9 CA(0.5) 0.0 (B) 8 CA 4 CA(0.1) 23 O (0.9) 0.0 (B) 4 CA 8 CA(0.0) 2 CA(1.0) 0.0 37 220.8547 (A2 ) (B) 9 CA 5 CA(0.3) 9 CA(0.7) 0.0 (S) 5 CA 9 CA(0.8) 15 SI(0.2) 0.0 (B) 10 CA 6 CA(0.3) 10 CA(0.7) 0.0 (S) 6 CA 10 CA(0.8) 16 SI(0.2) 0.0 (B) 11 CA 7 CA(0.3) 11 CA(0.7) 0.0 (S) 7 CA 11 CA(0.8) 17 SI(0.2) 0.0 (B) 12 CA 8 CA(0.3) 12 CA(0.7) 0.0 (S) 8 CA 12 CA(0.8) 18 SI(0.2) 0.0 (B) 21 O 9 CA(0.0) 41 O (1.0) 0.0 (B) 29 O 9 CA(0.0) 5 CA(1.0) 0.0 (B) 22 O 10 CA(0.0) 42 O (1.0) 0.1 (B) 30 O 10 CA(0.0) 6 CA(1.0) 0.1 (B) 23 O 11 CA(0.0) 43 O (1.0) 0.0 (B) 31 O 11 CA(0.0) 7 CA(1.0) 0.0 (B) 24 O 12 CA(0.0) 44 O (1.0) 0.0 (B) 32 O 12 CA(0.0) 8 CA(1.0) 0.0 38 221.7700 (A1 ) (B) 11 CA 5 CA(0.2) 4 CA(0.8) 0.0 (B) 13 SI 5 CA(0.1) 31 O (0.9) 0.0 (B) 25 O 5 CA(0.0) 33 O (1.0) 0.0 (B) 27 O 5 CA(0.0) 4 CA(1.0) 0.0 (B) 12 CA 6 CA(0.2) 3 CA(0.8) 0.0 (B) 14 SI 6 CA(0.1) 32 O (0.9) 0.0 (B) 26 O 6 CA(0.0) 34 O (1.0) 0.0 (B) 28 O 6 CA(0.0) 3 CA(1.0) 0.0 (B) 9 CA 7 CA(0.2) 3 CA(0.8) 0.0 (B) 14 SI 7 CA(0.1) 29 O (0.9) 0.0 (B) 26 O 7 CA(0.0) 35 O (1.0) 0.0 (B) 28 O 7 CA(0.0) 3 CA(1.0) 0.0 (B) 10 CA 8 CA(0.2) 4 CA(0.8) 0.0 (B) 13 SI 8 CA(0.1) 30 O (0.9) 0.0 (B) 25 O 8 CA(0.0) 36 O (1.0) 0.1 (B) 27 O 8 CA(0.0) 4 CA(1.0) 0.1 39 224.1357 (B2 ) (O) 29 O 9 CA(0.1) 21 O (0.6) 0.0 (B) 9 CA 33 O (0.0) 1 CA(1.0) 0.0 (S) 37 O 9 CA(0.7) 45 O (0.3) 0.0 (O) 30 O 10 CA(0.1) 22 O (0.6) 0.0 (B) 10 CA 34 O (0.0) 1 CA(1.0) 0.0 (S) 38 O 10 CA(0.7) 46 O (0.3) 0.0 (O) 31 O 11 CA(0.1) 23 O (0.6) 0.1 (B) 35 O 11 CA(0.0) 1 CA(1.0) 0.1 (S) 39 O 11 CA(0.7) 47 O (0.3) 0.0 (O) 32 O 12 CA(0.1) 24 O (0.6) 0.0 (B) 36 O 12 CA(0.0) 1 CA(1.0) 0.0 (S) 40 O 12 CA(0.7) 48 O (0.3) 0.0 40 231.9249 (A1 ) (B) 9 CA 5 CA(0.0) 31 O (1.0) 0.0 (B) 9 CA 5 CA(0.0) 25 O (1.0) 0.0 (B) 11 CA 5 CA(0.5) 4 CA(0.5) 0.0 (B) 31 O 5 CA(0.3) 11 CA(0.6) 0.0 (B) 10 CA 6 CA(0.0) 32 O (1.0) 0.0 (B) 10 CA 6 CA(0.0) 26 O (1.0) 0.0 (B) 12 CA 6 CA(0.5) 3 CA(0.5) 0.0 (B) 32 O 6 CA(0.3) 12 CA(0.6) 0.0 (B) 9 CA 7 CA(0.5) 3 CA(0.5) 0.1 (B) 11 CA 7 CA(0.0) 29 O (1.0) 0.0 (B) 11 CA 7 CA(0.0) 26 O (1.0) 0.0 (B) 7 CA 29 O (0.3) 9 CA(0.6) 0.1 (B) 10 CA 8 CA(0.5) 4 CA(0.5) 0.0 (B) 12 CA 8 CA(0.0) 30 O (1.0) 0.0 (B) 12 CA 8 CA(0.0) 25 O (1.0) 0.0 (B) 30 O 8 CA(0.3) 10 CA(0.6) 0.0 (B) 33 O 9 CA(0.0) 41 O (1.0) 0.0 (B) 34 O 10 CA(0.0) 42 O (1.0) 0.0 (B) 35 O 11 CA(0.0) 43 O (1.0) 0.0 (B) 36 O 12 CA(0.0) 44 O (1.0) 0.0 41 234.3401 (B1 ) (B) 8 CA 5 CA(0.0) 27 O (1.0) 0.0 (B) 5 CA 9 CA(0.0) 41 O (1.0) 0.0 (S) 9 CA 5 CA(0.9) 0.0 (B) 7 CA 6 CA(0.0) 28 O (1.0) 0.0 (B) 6 CA 10 CA(0.0) 42 O (1.0) 0.0 (S) 10 CA 6 CA(0.9) 0.0 (B) 7 CA 11 CA(0.0) 43 O (1.0) 0.0 (S) 11 CA 7 CA(0.9) 0.0 (B) 8 CA 12 CA(0.0) 44 O (1.0) 0.0 (S) 12 CA 8 CA(0.9) 0.0 42 241.6047 (A2 ) (O) 45 O 9 CA(0.1) 21 O (0.7) 0.0 (O) 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51 257.7220 (A1 ) (B) 27 O 3 CA(0.3) 26 O (0.7) 0.0 (B) 28 O 4 CA(0.3) 14 SI(0.7) 0.0 52 258.7681 (A2 ) (S) 25 O 5 CA(0.7) 8 CA(0.3) 0.0 (S) 26 O 6 CA(0.7) 7 CA(0.3) 0.1 (S) 26 O 7 CA(0.7) 6 CA(0.3) 0.0 (S) 25 O 8 CA(0.7) 5 CA(0.3) 0.0 (B) 21 O 9 CA(0.0) 7 CA(0.9) 0.1 (B) 22 O 10 CA(0.0) 8 CA(0.9) 0.0 (B) 23 O 11 CA(0.0) 5 CA(0.9) 0.0 (B) 24 O 12 CA(0.0) 6 CA(0.9) 0.0 53 263.6310 (A2 ) (B) 5 CA 1 CA(0.0) 46 O (1.0) 0.0 (B) 6 CA 1 CA(0.0) 45 O (1.0) 0.0 (B) 7 CA 2 CA(0.0) 48 O (1.0) -0.1 (B) 8 CA 2 CA(0.0) 47 O (1.0) 0.0 54 270.4015 (B1 ) (B) 13 SI 3 CA(0.0) 7 CA(1.0) 0.0 (O) 26 O 3 CA(0.0) 6 CA(0.7) 0.0 (O) 27 O 3 CA(0.0) 6 CA(0.8) 0.0 (B) 14 SI 4 CA(0.0) 8 CA(1.0) 0.0 (O) 4 CA 25 O (0.0) 8 CA(0.7) 0.0 (O) 28 O 4 CA(0.0) 8 CA(0.8) 0.0 55 270.8732 (A1 ) (S) 9 CA 29 O (0.8) 15 SI(0.2) 0.1 (S) 30 O 10 CA(0.8) 16 SI(0.2) 0.0 (S) 11 CA 31 O (0.8) 17 SI(0.2) 0.0 (S) 32 O 12 CA(0.8) 18 SI(0.2) 0.0 56 272.8705 (B2 ) (S) 13 SI 3 CA(0.9) 0.0 (S) 21 O 3 CA(0.6) 29 O (0.3) 0.0 (S) 24 O 3 CA(0.6) 32 O (0.3) 0.0 (B) 27 O 3 CA(0.0) 26 O (1.0) 0.0 (S) 14 SI 4 CA(0.9) 0.0 (S) 22 O 4 CA(0.6) 30 O (0.3) 0.0 (S) 23 O 4 CA(0.6) 31 O (0.3) 0.0 (B) 4 CA 28 O (0.0) 14 SI(1.0) 0.0 57 278.7170 (B1 ) (S) 37 O 9 CA(0.7) 5 CA(0.3) 0.1 (S) 41 O 9 CA(0.5) 29 O (0.5) 0.1 (S) 38 O 10 CA(0.7) 6 CA(0.3) 0.0 (S) 42 O 10 CA(0.5) 30 O (0.5) 0.0 (S) 39 O 11 CA(0.7) 7 CA(0.3) 0.0 (S) 43 O 11 CA(0.5) 31 O (0.5) 0.0 (S) 40 O 12 CA(0.7) 8 CA(0.3) 0.0 (S) 44 O 12 CA(0.5) 32 O (0.5) 0.0 58 280.7980 (A1 ) (B) 31 O 5 CA(0.4) 27 O (0.5) 0.0 (B) 33 O 5 CA(0.1) 27 O (0.8) 0.0 (B) 32 O 6 CA(0.4) 28 O (0.5) 0.0 (B) 34 O 6 CA(0.1) 28 O (0.8) 0.0 (B) 29 O 7 CA(0.4) 28 O (0.5) 0.1 (B) 35 O 7 CA(0.1) 28 O (0.8) 0.1 (B) 30 O 8 CA(0.4) 27 O (0.5) 0.0 (B) 36 O 8 CA(0.1) 27 O (0.8) 0.0 (B) 9 CA 29 O (0.4) 7 CA(0.5) 0.0 (B) 30 O 10 CA(0.4) 8 CA(0.5) 0.0 (B) 31 O 11 CA(0.4) 5 CA(0.5) 0.1 (B) 12 CA 32 O (0.4) 6 CA(0.5) 0.0 59 284.5874 (B1 ) (S) 31 O 5 CA(1.0) 0.0 (S) 32 O 6 CA(1.0) 0.0 (S) 29 O 7 CA(1.0) 0.0 (S) 30 O 8 CA(1.0) 0.0 60 284.8589 (A2 ) (S) 27 O 5 CA(0.6) 33 O (0.4) 0.0 (S) 28 O 6 CA(0.6) 34 O (0.4) 0.0 (S) 28 O 7 CA(0.6) 35 O (0.4) 0.0 (S) 27 O 8 CA(0.6) 36 O (0.4) 0.0 61 285.2065 (B2 ) (S) 27 O 3 CA(0.8) 26 O (0.2) 0.0 (S) 28 O 4 CA(0.8) 14 SI(0.2) 0.0 62 296.6131 (B2 ) (S) 37 O 9 CA(0.9) 0.0 (S) 38 O 10 CA(0.9) 0.0 (S) 39 O 11 CA(0.9) 0.0 (S) 40 O 12 CA(0.9) 0.0 63 299.1421 (A2 ) (B) 29 O 3 CA(0.4) 5 CA(0.6) 0.0 (B) 32 O 3 CA(0.4) 8 CA(0.6) 0.0 (B) 30 O 4 CA(0.4) 6 CA(0.6) 0.0 (B) 31 O 4 CA(0.4) 7 CA(0.6) 0.0 64 299.2529 (A1 ) (S) 26 O 3 CA(0.9) 0.0 (S) 25 O 4 CA(0.9) 0.0 (S) 25 O 5 CA(0.6) 8 CA(0.4) 0.0 (S) 26 O 6 CA(0.6) 7 CA(0.4) 0.1 (S) 7 CA 26 O (0.6) 6 CA(0.4) 0.1 (S) 8 CA 25 O (0.6) 5 CA(0.4) 0.0 65 304.4010 (B2 ) (S) 26 O 3 CA(0.9) 0.0 (S) 25 O 4 CA(0.9) 0.0 (B) 25 O 5 CA(0.3) 43 O (0.7) 0.0 (B) 26 O 6 CA(0.3) 44 O (0.7) 0.1 (B) 26 O 7 CA(0.3) 41 O (0.7) 0.1 (B) 25 O 8 CA(0.3) 42 O (0.7) 0.0 (B) 21 O 9 CA(0.1) 7 CA(0.9) 0.0 (B) 22 O 10 CA(0.1) 8 CA(0.9) 0.0 (B) 23 O 11 CA(0.1) 5 CA(0.9) 0.0 (B) 24 O 12 CA(0.1) 6 CA(0.9) 0.0 (B) 27 O 13 SI(0.0) 25 O (1.0) 0.0 (B) 28 O 14 SI(0.0) 4 CA(1.0) 0.0 66 308.7303 (B1 ) (B) 27 O 5 CA(0.4) 33 O (0.6) 0.1 (B) 28 O 6 CA(0.4) 34 O (0.6) 0.1 (B) 28 O 7 CA(0.4) 35 O (0.6) 0.0 (B) 27 O 8 CA(0.4) 36 O (0.6) 0.0 67 319.9764 (B2 ) (B) 33 O 5 CA(0.3) 43 O (0.7) 0.0 (S) 43 O 5 CA(0.5) 17 SI(0.5) 0.0 (B) 34 O 6 CA(0.3) 44 O (0.7) 0.0 (S) 44 O 6 CA(0.5) 18 SI(0.5) 0.0 (B) 35 O 7 CA(0.3) 41 O (0.7) 0.1 (S) 41 O 7 CA(0.5) 15 SI(0.5) 0.0 (B) 36 O 8 CA(0.3) 42 O (0.7) 0.0 (S) 42 O 8 CA(0.5) 16 SI(0.5) 0.0 (S) 9 CA 33 O (0.7) 1 CA(0.3) 0.0 (S) 10 CA 34 O (0.7) 1 CA(0.3) 0.0 (S) 35 O 11 CA(0.7) 1 CA(0.3) 0.1 (S) 36 O 12 CA(0.7) 1 CA(0.3) 0.0 68 320.2946 (A1 ) (B) 21 O 3 CA(0.2) 27 O (0.8) 0.0 (B) 24 O 3 CA(0.2) 27 O (0.8) 0.0 (B) 22 O 4 CA(0.2) 28 O (0.8) 0.0 (B) 23 O 4 CA(0.2) 28 O (0.8) 0.0 69 321.2901 (A2 ) (B) 27 O 5 CA(0.4) 33 O (0.6) 0.0 (B) 28 O 6 CA(0.4) 34 O (0.6) 0.1 (B) 28 O 7 CA(0.4) 35 O (0.6) 0.0 (B) 27 O 8 CA(0.4) 36 O (0.6) 0.0 (O) 27 O 13 SI(0.0) 8 CA(0.8) 0.0 (O) 28 O 14 SI(0.0) 7 CA(0.8) 0.0 70 328.5874 (A2 ) (S) 43 O 5 CA(0.7) 17 SI(0.3) 0.0 (S) 44 O 6 CA(0.7) 18 SI(0.3) 0.0 (S) 41 O 7 CA(0.7) 15 SI(0.3) 0.1 (S) 42 O 8 CA(0.7) 16 SI(0.3) 0.0 71 330.0938 (B1 ) (S) 43 O 5 CA(0.9) 0.0 (S) 44 O 6 CA(0.9) 0.0 (S) 41 O 7 CA(0.9) 0.1 (S) 42 O 8 CA(0.9) 0.0 72 336.6607 (B1 ) (B) 45 O 9 CA(0.4) 15 SI(0.6) 0.0 (B) 46 O 10 CA(0.4) 16 SI(0.6) 0.1 (B) 47 O 11 CA(0.4) 17 SI(0.6) 0.0 (B) 48 O 12 CA(0.4) 18 SI(0.6) 0.0 73 340.8049 (A1 ) (S) 43 O 5 CA(1.0) 0.0 (S) 44 O 6 CA(1.0) 0.0 (S) 41 O 7 CA(1.0) 0.2 (S) 42 O 8 CA(1.0) 0.0 (B) 41 O 9 CA(0.0) 5 CA(1.0) 0.1 (B) 42 O 10 CA(0.0) 6 CA(1.0) 0.0 (B) 43 O 11 CA(0.0) 7 CA(1.0) 0.0 (B) 44 O 12 CA(0.0) 8 CA(1.0) 0.0 74 344.0006 (B2 ) (B) 43 O 1 CA(0.1) 5 CA(0.9) 0.0 (B) 1 CA 44 O (0.1) 6 CA(0.9) 0.0 (S) 43 O 5 CA(1.0) 0.0 (S) 44 O 6 CA(1.0) 0.0 (S) 41 O 7 CA(1.0) 0.1 (S) 42 O 8 CA(1.0) 0.0 75 348.7862 (A1 ) (S) 1 CA 45 O (0.8) 9 CA(0.2) 0.0 (S) 1 CA 46 O (0.8) 10 CA(0.2) 0.0 (S) 2 CA 47 O (0.8) 11 CA(0.2) 0.0 (S) 2 CA 48 O (0.8) 12 CA(0.2) 0.0 76 352.1279 (B1 ) (B) 33 O 5 CA(0.4) 43 O (0.6) 0.0 (B) 34 O 6 CA(0.4) 44 O (0.6) 0.0 (B) 35 O 7 CA(0.4) 41 O (0.6) 0.1 (B) 36 O 8 CA(0.4) 42 O (0.6) 0.0 (B) 9 CA 33 O (0.3) 1 CA(0.7) 0.0 (B) 10 CA 34 O (0.3) 1 CA(0.7) 0.0 (B) 35 O 11 CA(0.3) 1 CA(0.7) 0.1 (B) 36 O 12 CA(0.3) 1 CA(0.7) 0.0 77 356.6723 (A2 ) (S) 21 O 9 CA(0.8) 33 O (0.2) 0.0 (O) 33 O 9 CA(0.1) 41 O (0.8) 0.0 (B) 41 O 9 CA(0.0) 33 O (1.0) 0.0 (S) 22 O 10 CA(0.8) 34 O (0.2) 0.0 (O) 34 O 10 CA(0.1) 42 O (0.8) 0.0 (B) 42 O 10 CA(0.0) 34 O (1.0) 0.0 (S) 23 O 11 CA(0.8) 35 O (0.2) 0.0 (O) 35 O 11 CA(0.1) 43 O (0.8) 0.0 (B) 43 O 11 CA(0.0) 35 O (1.0) 0.0 (S) 24 O 12 CA(0.8) 36 O (0.2) 0.0 (O) 36 O 12 CA(0.1) 44 O (0.8) 0.0 (B) 44 O 12 CA(0.0) 36 O (1.0) 0.0 78 361.0981 (B2 ) (B) 33 O 5 CA(0.1) 9 CA(0.9) 0.0 (B) 43 O 5 CA(0.4) 21 O (0.6) 0.0 (B) 6 CA 34 O (0.1) 10 CA(0.9) 0.0 (B) 44 O 6 CA(0.4) 22 O (0.6) 0.0 (B) 35 O 7 CA(0.1) 11 CA(0.9) 0.1 (B) 41 O 7 CA(0.4) 23 O (0.6) 0.0 (B) 36 O 8 CA(0.1) 12 CA(0.9) 0.0 (B) 42 O 8 CA(0.4) 24 O (0.6) 0.0 (S) 45 O 9 CA(0.6) 5 CA(0.4) 0.0 (S) 46 O 10 CA(0.6) 6 CA(0.4) 0.0 (S) 47 O 11 CA(0.6) 7 CA(0.4) 0.0 (S) 48 O 12 CA(0.6) 8 CA(0.4) 0.0 (B) 45 O 19 SI(0.0) 38 O (0.9) 0.0 (B) 46 O 19 SI(0.0) 37 O (0.9) 0.0 (B) 47 O 20 SI(0.0) 40 O (0.9) 0.0 (B) 48 O 20 SI(0.0) 39 O (0.9) 0.0 79 362.8099 (A1 ) (S) 31 O 5 CA(0.5) 9 CA(0.5) 0.0 (B) 33 O 5 CA(0.5) 43 O (0.5) 0.0 (B) 43 O 5 CA(0.2) 3 CA(0.8) 0.0 (S) 32 O 6 CA(0.5) 10 CA(0.5) 0.0 (B) 34 O 6 CA(0.5) 44 O (0.5) 0.0 (B) 44 O 6 CA(0.2) 4 CA(0.8) 0.0 (S) 29 O 7 CA(0.5) 11 CA(0.5) 0.0 (B) 35 O 7 CA(0.5) 41 O (0.5) 0.0 (B) 41 O 7 CA(0.2) 4 CA(0.8) 0.0 (S) 30 O 8 CA(0.5) 12 CA(0.5) 0.0 (B) 36 O 8 CA(0.5) 42 O (0.5) 0.0 (B) 42 O 8 CA(0.2) 3 CA(0.8) 0.0 80 374.0982 (A2 ) (S) 19 SI 1 CA(1.0) 0.0 (B) 33 O 1 CA(0.5) 34 O (0.5) 0.0 (B) 34 O 1 CA(0.5) 33 O (0.5) 0.0 (B) 43 O 1 CA(0.1) 46 O (0.9) 0.0 (B) 44 O 1 CA(0.1) 45 O (0.9) 0.0 (S) 45 O 1 CA(0.6) 43 O (0.4) 0.0 (S) 46 O 1 CA(0.6) 44 O (0.4) 0.0 (S) 20 SI 2 CA(1.0) 0.0 (B) 35 O 2 CA(0.5) 36 O (0.5) 0.0 (B) 36 O 2 CA(0.5) 35 O (0.5) 0.0 (S) 2 CA 47 O (0.6) 20 SI(0.3) 0.0 (S) 48 O 2 CA(0.6) 47 O (0.3) 0.0 (B) 15 SI 29 O (0.0) 3 CA(0.9) 0.0 (B) 16 SI 30 O (0.0) 4 CA(0.9) 0.0 (B) 17 SI 31 O (0.0) 4 CA(0.9) 0.0 (B) 18 SI 32 O (0.0) 3 CA(0.9) 0.0 81 387.0687 (B1 ) (S) 45 O 9 CA(0.8) 29 O (0.2) 0.2 (S) 46 O 10 CA(0.8) 30 O (0.2) 0.0 (S) 47 O 11 CA(0.8) 31 O (0.2) 0.0 (S) 48 O 12 CA(0.8) 32 O (0.2) 0.0 82 387.1074 (B2 ) (S) 9 CA 45 O (0.8) 1 CA(0.2) 0.2 (S) 10 CA 46 O (0.8) 1 CA(0.2) 0.0 (S) 11 CA 47 O (0.8) 2 CA(0.2) 0.0 (S) 12 CA 48 O (0.8) 2 CA(0.2) 0.0 83 396.9978 (B2 ) (B) 31 O 5 CA(0.1) 27 O (0.8) 0.0 (S) 33 O 5 CA(0.9) 0.0 (B) 32 O 6 CA(0.1) 28 O (0.8) 0.0 (S) 34 O 6 CA(0.9) 0.1 (B) 29 O 7 CA(0.1) 28 O (0.8) 0.1 (S) 35 O 7 CA(0.9) 0.0 (B) 30 O 8 CA(0.1) 27 O (0.8) 0.0 (S) 36 O 8 CA(0.9) 0.0 84 398.0133 (B1 ) (S) 29 O 3 CA(0.5) 8 CA(0.4) 0.0 (S) 32 O 3 CA(0.5) 5 CA(0.4) 0.0 (S) 30 O 4 CA(0.5) 7 CA(0.4) 0.0 (S) 31 O 4 CA(0.5) 6 CA(0.4) 0.0 (S) 33 O 5 CA(0.9) 0.0 (S) 34 O 6 CA(0.9) 0.1 (S) 35 O 7 CA(0.9) 0.0 (S) 36 O 8 CA(0.9) 0.0 85 399.4262 (A1 ) (B) 26 O 3 CA(0.4) 27 O (0.6) 0.0 (B) 25 O 4 CA(0.4) 14 SI(0.6) 0.0 86 412.9093 (A2 ) (B) 21 O 3 CA(0.3) 5 CA(0.7) 0.0 (B) 24 O 3 CA(0.3) 8 CA(0.7) 0.0 (O) 27 O 3 CA(0.0) 6 CA(0.8) 0.0 (B) 4 CA 22 O (0.3) 6 CA(0.7) 0.0 (B) 4 CA 23 O (0.3) 7 CA(0.7) 0.0 (O) 28 O 4 CA(0.0) 8 CA(0.8) 0.0 (S) 5 CA 21 O (0.6) 3 CA(0.4) 0.0 (B) 27 O 5 CA(0.5) 9 CA(0.5) 0.0 (S) 22 O 6 CA(0.6) 4 CA(0.4) 0.0 (B) 28 O 6 CA(0.5) 10 CA(0.5) 0.0 (S) 23 O 7 CA(0.6) 4 CA(0.4) 0.0 (B) 28 O 7 CA(0.5) 11 CA(0.5) 0.0 (S) 24 O 8 CA(0.6) 3 CA(0.4) 0.0 (B) 27 O 8 CA(0.5) 12 CA(0.5) 0.0 (B) 21 O 9 CA(0.4) 45 O (0.6) 0.0 (B) 22 O 10 CA(0.4) 46 O (0.6) 0.0 (B) 23 O 11 CA(0.4) 47 O (0.6) 0.0 (B) 24 O 12 CA(0.4) 48 O (0.6) 0.0 (B) 21 O 13 SI(0.0) 27 O (1.0) 0.0 (B) 24 O 13 SI(0.0) 27 O (1.0) 0.0 (O) 27 O 13 SI(0.0) 8 CA(0.8) 0.0 (B) 22 O 14 SI(0.0) 28 O (1.0) 0.0 (B) 23 O 14 SI(0.0) 28 O (1.0) 0.0 (O) 28 O 14 SI(0.0) 7 CA(0.8) 0.0 87 412.9170 (B2 ) (S) 26 O 3 CA(0.6) 27 O (0.4) 0.0 (S) 25 O 4 CA(0.6) 14 SI(0.4) 0.0 (B) 25 O 5 CA(0.4) 1 CA(0.6) 0.0 (B) 26 O 6 CA(0.4) 1 CA(0.6) 0.1 (B) 26 O 7 CA(0.4) 2 CA(0.6) 0.2 (B) 25 O 8 CA(0.4) 2 CA(0.6) 0.0 (B) 25 O 13 SI(0.0) 27 O (1.0) 0.0 (B) 26 O 14 SI(0.0) 4 CA(1.0) 0.0 88 420.7202 (B1 ) (B) 21 O 9 CA(0.4) 45 O (0.6) 0.1 (B) 22 O 10 CA(0.4) 46 O (0.6) 0.0 (B) 23 O 11 CA(0.4) 47 O (0.6) 0.0 (B) 24 O 12 CA(0.4) 48 O (0.6) 0.0 89 424.8696 (A2 ) (S) 21 O 5 CA(0.8) 11 CA(0.2) 0.0 (S) 33 O 5 CA(1.0) 0.0 (S) 22 O 6 CA(0.8) 12 CA(0.2) 0.0 (S) 34 O 6 CA(1.0) 0.1 (S) 23 O 7 CA(0.8) 9 CA(0.2) 0.0 (S) 35 O 7 CA(1.0) 0.0 (S) 24 O 8 CA(0.8) 10 CA(0.2) 0.0 (S) 36 O 8 CA(1.0) 0.0 (B) 21 O 9 CA(0.4) 45 O (0.6) 0.0 (B) 22 O 10 CA(0.4) 46 O (0.6) 0.0 (B) 23 O 11 CA(0.4) 47 O (0.6) 0.0 (B) 24 O 12 CA(0.4) 48 O (0.6) 0.0 90 430.8824 (B1 ) (B) 45 O 19 SI(0.0) 37 O (0.9) 0.0 (B) 46 O 19 SI(0.0) 38 O (0.9) 0.0 (B) 47 O 20 SI(0.0) 39 O (0.9) -0.1 (B) 48 O 20 SI(0.0) 40 O (0.9) 0.0 91 432.4979 (A1 ) (B) 26 O 3 CA(0.4) 27 O (0.6) 0.0 (B) 25 O 4 CA(0.4) 14 SI(0.6) 0.0 (S) 25 O 5 CA(0.6) 8 CA(0.4) 0.0 (S) 26 O 6 CA(0.6) 7 CA(0.4) 0.1 (S) 7 CA 26 O (0.6) 6 CA(0.4) 0.1 (S) 8 CA 25 O (0.6) 5 CA(0.4) 0.0 (B) 25 O 13 SI(0.0) 27 O (1.0) 0.0 (B) 14 SI 26 O (0.0) 3 CA(1.0) 0.0 92 437.9924 (B2 ) (B) 29 O 15 SI(0.0) 7 CA(1.0) 0.0 (B) 30 O 16 SI(0.0) 8 CA(1.0) 0.0 (B) 31 O 17 SI(0.0) 5 CA(1.0) 0.0 (B) 18 SI 32 O (0.0) 6 CA(1.0) 0.0 (B) 45 O 19 SI(0.0) 37 O (1.0) 0.0 (B) 46 O 19 SI(0.0) 38 O (1.0) 0.0 (B) 47 O 20 SI(0.0) 39 O (1.0) -0.1 (B) 48 O 20 SI(0.0) 40 O (1.0) 0.0 93 472.3075 (B1 ) (B) 15 SI 29 O (0.0) 3 CA(1.0) 0.0 (B) 35 O 15 SI(0.0) 37 O (1.0) 0.0 (O) 41 O 15 SI(0.0) 37 O (0.7) 0.0 (B) 16 SI 30 O (0.0) 4 CA(1.0) 0.0 (B) 36 O 16 SI(0.0) 38 O (1.0) 0.0 (O) 42 O 16 SI(0.0) 38 O (0.7) 0.0 (B) 17 SI 31 O (0.0) 4 CA(1.0) 0.0 (B) 33 O 17 SI(0.0) 39 O (1.0) 0.0 (O) 17 SI 43 O (0.0) 1 CA(0.8) 0.0 (B) 18 SI 32 O (0.0) 3 CA(1.0) 0.0 (B) 34 O 18 SI(0.0) 40 O (1.0) 0.0 (O) 18 SI 44 O (0.0) 1 CA(0.8) 0.0 94 476.7066 (A2 ) (B) 15 SI 29 O (0.0) 3 CA(1.0) 0.0 (B) 15 SI 35 O (0.0) 2 CA(1.0) 0.0 (O) 41 O 15 SI(0.0) 37 O (0.8) 0.0 (B) 16 SI 30 O (0.0) 4 CA(1.0) 0.0 (B) 16 SI 36 O (0.0) 2 CA(1.0) 0.0 (O) 42 O 16 SI(0.0) 38 O (0.8) 0.0 (B) 17 SI 31 O (0.0) 4 CA(1.0) 0.0 (B) 17 SI 33 O (0.0) 1 CA(1.0) 0.0 (O) 43 O 17 SI(0.0) 39 O (0.8) 0.0 (B) 18 SI 32 O (0.0) 3 CA(1.0) 0.0 (B) 18 SI 34 O (0.0) 1 CA(1.0) 0.0 (O) 44 O 18 SI(0.0) 40 O (0.8) 0.0 95 481.0517 (B2 ) (B) 35 O 15 SI(0.0) 37 O (1.0) 0.0 (B) 36 O 16 SI(0.0) 38 O (1.0) 0.0 (B) 33 O 17 SI(0.0) 39 O (1.0) 0.0 (B) 34 O 18 SI(0.0) 40 O (1.0) 0.0 96 482.6387 (A1 ) (B) 29 O 15 SI(0.0) 41 O (1.0) 0.0 (B) 30 O 16 SI(0.0) 42 O (1.0) 0.0 (B) 31 O 17 SI(0.0) 43 O (1.0) 0.0 (B) 32 O 18 SI(0.0) 44 O (1.0) 0.0 97 498.3860 (A2 ) (O) 25 O 13 SI(0.0) 24 O (0.7) 0.0 (O) 26 O 14 SI(0.0) 22 O (0.7) 0.0 98 509.8604 (A1 ) (O) 29 O 15 SI(0.0) 37 O (0.7) 0.0 (O) 37 O 15 SI(0.0) 35 O (0.7) 0.0 (B) 41 O 15 SI(0.0) 9 CA(1.0) 0.0 (O) 30 O 16 SI(0.0) 38 O (0.7) 0.0 (O) 38 O 16 SI(0.0) 36 O (0.7) 0.0 (B) 42 O 16 SI(0.0) 10 CA(1.0) 0.0 (O) 31 O 17 SI(0.0) 39 O (0.7) 0.0 (O) 39 O 17 SI(0.0) 33 O (0.7) 0.0 (B) 43 O 17 SI(0.0) 11 CA(1.0) 0.0 (O) 32 O 18 SI(0.0) 40 O (0.7) 0.0 (O) 40 O 18 SI(0.0) 34 O (0.7) 0.0 (B) 44 O 18 SI(0.0) 12 CA(1.0) 0.0 99 511.4612 (B1 ) (B) 35 O 15 SI(0.0) 41 O (0.9) 0.0 (B) 36 O 16 SI(0.0) 42 O (0.9) 0.0 (B) 33 O 17 SI(0.0) 43 O (0.9) 0.0 (B) 34 O 18 SI(0.0) 44 O (0.9) 0.0 100 513.5171 (B2 ) (B) 35 O 15 SI(0.0) 7 CA(0.9) 0.0 (B) 36 O 16 SI(0.0) 8 CA(0.9) 0.0 (B) 33 O 17 SI(0.0) 5 CA(0.9) 0.0 (B) 34 O 18 SI(0.0) 6 CA(0.9) 0.0 101 522.3506 (A2 ) (O) 37 O 15 SI(0.1) 35 O (0.7) 0.0 (O) 38 O 16 SI(0.1) 36 O (0.7) 0.0 (O) 39 O 17 SI(0.1) 33 O (0.7) 0.0 (O) 40 O 18 SI(0.1) 34 O (0.7) 0.0 102 531.2972 (A1 ) (O) 21 O 13 SI(0.0) 25 O (0.8) 0.1 (O) 24 O 13 SI(0.0) 25 O (0.8) 0.0 (O) 22 O 14 SI(0.0) 26 O (0.8) 0.0 (O) 23 O 14 SI(0.0) 26 O (0.8) 0.1 103 533.8844 (B2 ) (O) 21 O 13 SI(0.0) 25 O (0.8) 0.1 (O) 24 O 13 SI(0.0) 25 O (0.8) 0.0 (O) 22 O 14 SI(0.0) 26 O (0.8) 0.0 (O) 23 O 14 SI(0.0) 26 O (0.8) 0.1 104 539.9409 (B1 ) (O) 25 O 13 SI(0.0) 24 O (0.7) 0.0 (O) 26 O 14 SI(0.0) 22 O (0.7) 0.0 105 548.5565 (A1 ) (B) 35 O 15 SI(0.0) 29 O (0.9) 0.0 (B) 36 O 16 SI(0.0) 30 O (0.9) 0.0 (B) 33 O 17 SI(0.0) 31 O (0.9) 0.0 (B) 34 O 18 SI(0.0) 32 O (0.9) 0.0 106 556.1780 (A2 ) (O) 25 O 13 SI(0.0) 24 O (0.7) 0.0 (O) 26 O 14 SI(0.0) 22 O (0.7) 0.0 107 565.7138 (A1 ) (B) 21 O 13 SI(0.0) 8 CA(1.0) 0.0 (B) 24 O 13 SI(0.0) 5 CA(1.0) 0.1 (B) 25 O 13 SI(0.0) 27 O (1.0) 0.0 (B) 22 O 14 SI(0.0) 7 CA(1.0) 0.0 (B) 23 O 14 SI(0.0) 6 CA(1.0) 0.0 (B) 26 O 14 SI(0.0) 4 CA(1.0) 0.0 108 567.7733 (B2 ) (B) 13 SI 21 O (0.0) 9 CA(1.0) 0.0 (B) 13 SI 24 O (0.0) 12 CA(1.0) 0.0 (B) 25 O 13 SI(0.0) 27 O (1.0) 0.0 (B) 14 SI 22 O (0.0) 10 CA(1.0) 0.0 (B) 14 SI 23 O (0.0) 11 CA(1.0) 0.0 (B) 26 O 14 SI(0.0) 4 CA(1.0) 0.0 109 568.3015 (B1 ) (B) 29 O 15 SI(0.0) 35 O (0.9) 0.0 (B) 15 SI 37 O (0.0) 19 SI(0.9) 0.0 (B) 41 O 15 SI(0.0) 7 CA(1.0) 0.0 (B) 30 O 16 SI(0.0) 36 O (0.9) 0.0 (B) 16 SI 38 O (0.0) 19 SI(0.9) 0.0 (B) 42 O 16 SI(0.0) 8 CA(1.0) 0.0 (B) 31 O 17 SI(0.0) 33 O (0.9) 0.0 (B) 17 SI 39 O (0.0) 20 SI(0.9) 0.0 (B) 43 O 17 SI(0.0) 5 CA(1.0) 0.0 (B) 32 O 18 SI(0.0) 34 O (0.9) 0.0 (B) 18 SI 40 O (0.0) 20 SI(0.9) 0.0 (B) 44 O 18 SI(0.0) 6 CA(1.0) 0.0 (B) 37 O 19 SI(0.0) 45 O (0.9) 0.0 (B) 38 O 19 SI(0.0) 46 O (0.9) 0.0 (B) 39 O 20 SI(0.0) 47 O (0.9) 0.0 (B) 40 O 20 SI(0.0) 48 O (0.9) 0.0 110 577.0073 (B2 ) (B) 21 O 13 SI(0.0) 5 CA(0.9) 0.0 (B) 24 O 13 SI(0.0) 8 CA(0.9) 0.0 (B) 22 O 14 SI(0.0) 6 CA(0.9) 0.0 (B) 23 O 14 SI(0.0) 7 CA(0.9) 0.0 111 578.6851 (A1 ) (B) 19 SI 45 O (0.0) 1 CA(1.0) 0.0 (B) 19 SI 46 O (0.0) 1 CA(1.0) 0.0 (B) 20 SI 47 O (0.0) 2 CA(1.0) -0.1 (B) 48 O 20 SI(0.0) 47 O (1.0) 0.0 112 587.6966 (A2 ) (B) 37 O 15 SI(0.1) 41 O (0.8) 0.0 (B) 38 O 16 SI(0.1) 42 O (0.8) 0.0 (B) 39 O 17 SI(0.1) 43 O (0.8) 0.0 (B) 40 O 18 SI(0.1) 44 O (0.8) 0.0 113 668.5653 (A1 ) (S) 15 SI 37 O (0.7) 19 SI(0.3) 0.0 (S) 16 SI 38 O (0.7) 19 SI(0.3) 0.0 (S) 17 SI 39 O (0.7) 20 SI(0.3) 0.0 (S) 18 SI 40 O (0.7) 20 SI(0.3) 0.0 114 679.2445 (A2 ) (S) 15 SI 37 O (0.7) 19 SI(0.2) 0.0 (S) 16 SI 38 O (0.7) 19 SI(0.2) 0.0 (S) 17 SI 39 O (0.7) 20 SI(0.2) 0.0 (S) 18 SI 40 O (0.7) 20 SI(0.2) 0.0 115 708.0469 (B1 ) (S) 37 O 15 SI(0.8) 7 CA(0.2) 0.0 (S) 38 O 16 SI(0.8) 8 CA(0.2) 0.0 (S) 39 O 17 SI(0.8) 5 CA(0.2) 0.0 (S) 40 O 18 SI(0.8) 6 CA(0.2) 0.0 (B) 37 O 19 SI(0.3) 46 O (0.7) 0.0 (B) 38 O 19 SI(0.3) 45 O (0.7) 0.0 (B) 39 O 20 SI(0.3) 48 O (0.7) 0.0 (B) 40 O 20 SI(0.3) 47 O (0.7) 0.0 116 709.8980 (B2 ) (S) 15 SI 37 O (0.8) 19 SI(0.2) 0.0 (S) 16 SI 38 O (0.8) 19 SI(0.2) 0.0 (S) 17 SI 39 O (0.8) 20 SI(0.2) 0.0 (S) 18 SI 40 O (0.8) 20 SI(0.2) 0.0 (B) 37 O 19 SI(0.3) 46 O (0.7) 0.0 (B) 38 O 19 SI(0.3) 45 O (0.7) 0.0 (B) 39 O 20 SI(0.3) 48 O (0.7) 0.0 (B) 40 O 20 SI(0.3) 47 O (0.7) 0.0 117 820.7474 (B2 ) (S) 25 O 13 SI(0.9) 0.0 (S) 26 O 14 SI(0.9) 0.0 118 821.3984 (A1 ) (S) 25 O 13 SI(1.0) 0.1 (S) 26 O 14 SI(1.0) 0.1 119 824.4722 (B1 ) (S) 29 O 15 SI(0.9) 0.0 (S) 37 O 15 SI(0.8) 41 O (0.2) 0.0 (S) 30 O 16 SI(0.9) 0.0 (S) 38 O 16 SI(0.8) 42 O (0.2) 0.0 (S) 31 O 17 SI(0.9) 0.0 (S) 39 O 17 SI(0.8) 43 O (0.2) 0.0 (S) 32 O 18 SI(0.9) 0.0 (S) 40 O 18 SI(0.8) 44 O (0.2) 0.0 120 830.5843 (B2 ) (B) 21 O 3 CA(0.0) 32 O (1.0) 0.0 (B) 24 O 3 CA(0.0) 29 O (1.0) 0.0 (B) 27 O 3 CA(0.2) 26 O (0.8) 0.0 (B) 22 O 4 CA(0.0) 31 O (1.0) 0.0 (B) 23 O 4 CA(0.0) 30 O (1.0) 0.0 (B) 4 CA 28 O (0.2) 14 SI(0.8) 0.0 (B) 21 O 5 CA(0.0) 13 SI(1.0) 0.0 (B) 27 O 5 CA(0.4) 13 SI(0.6) 0.0 (B) 22 O 6 CA(0.0) 14 SI(1.0) 0.1 (B) 28 O 6 CA(0.4) 14 SI(0.6) 0.0 (B) 23 O 7 CA(0.0) 14 SI(1.0) 0.0 (B) 28 O 7 CA(0.4) 14 SI(0.6) 0.1 (B) 24 O 8 CA(0.0) 13 SI(1.0) 0.0 (B) 27 O 8 CA(0.4) 13 SI(0.6) 0.0 (S) 9 CA 21 O (0.5) 13 SI(0.5) 0.0 (S) 10 CA 22 O (0.5) 14 SI(0.5) 0.1 (S) 11 CA 23 O (0.5) 14 SI(0.5) 0.0 (S) 12 CA 24 O (0.5) 13 SI(0.5) 0.0 (S) 27 O 13 SI(1.0) 0.0 (S) 28 O 14 SI(1.0) 0.0 121 848.2964 (A2 ) (S) 29 O 15 SI(0.9) 0.0 (S) 30 O 16 SI(0.9) 0.0 (S) 31 O 17 SI(0.9) 0.0 (S) 32 O 18 SI(0.9) 0.0 122 850.9464 (A1 ) (S) 29 O 15 SI(0.8) 9 CA(0.2) 0.0 (S) 41 O 15 SI(0.8) 37 O (0.2) 0.0 (S) 16 SI 30 O (0.8) 10 CA(0.2) 0.0 (S) 42 O 16 SI(0.8) 38 O (0.2) 0.0 (S) 17 SI 31 O (0.8) 11 CA(0.2) 0.0 (S) 43 O 17 SI(0.8) 39 O (0.2) 0.0 (S) 18 SI 32 O (0.8) 12 CA(0.2) 0.0 (S) 44 O 18 SI(0.8) 40 O (0.2) 0.0 123 864.0546 (A1 ) (S) 25 O 13 SI(1.0) 0.1 (S) 26 O 14 SI(1.0) 0.1 124 882.4412 (B2 ) (S) 25 O 13 SI(1.0) 0.1 (S) 26 O 14 SI(1.0) 0.1 125 884.5126 (A2 ) (S) 21 O 13 SI(0.9) 0.0 (S) 24 O 13 SI(0.9) 0.1 (S) 22 O 14 SI(0.9) 0.1 (S) 23 O 14 SI(0.9) 0.0 126 888.4763 (B1 ) (S) 21 O 13 SI(0.9) 0.0 (S) 24 O 13 SI(0.9) 0.0 (S) 22 O 14 SI(0.9) 0.1 (S) 23 O 14 SI(0.9) 0.0 127 896.0043 (B2 ) (S) 37 O 19 SI(0.9) 0.0 (S) 38 O 19 SI(0.9) 0.0 (S) 39 O 20 SI(0.9) 0.0 (S) 40 O 20 SI(0.9) 0.0 128 897.6453 (A1 ) (S) 15 SI 37 O (0.7) 19 SI(0.3) 0.1 (S) 16 SI 38 O (0.7) 19 SI(0.3) 0.0 (S) 17 SI 39 O (0.7) 20 SI(0.3) 0.0 (S) 18 SI 40 O (0.7) 20 SI(0.3) 0.0 (S) 37 O 19 SI(0.8) 46 O (0.2) 0.0 (S) 38 O 19 SI(0.8) 45 O (0.2) 0.0 (S) 39 O 20 SI(0.8) 48 O (0.2) 0.0 (S) 40 O 20 SI(0.8) 47 O (0.2) 0.0 129 903.8423 (A2 ) (S) 37 O 15 SI(0.7) 41 O (0.3) 0.0 (S) 38 O 16 SI(0.7) 42 O (0.3) 0.0 (S) 39 O 17 SI(0.7) 43 O (0.3) 0.0 (S) 40 O 18 SI(0.7) 44 O (0.3) 0.0 (S) 37 O 19 SI(0.8) 46 O (0.2) 0.0 (S) 38 O 19 SI(0.8) 45 O (0.2) 0.0 (S) 39 O 20 SI(0.8) 48 O (0.2) 0.0 (S) 40 O 20 SI(0.8) 47 O (0.2) 0.0 130 915.9512 (B1 ) (S) 13 SI 21 O (0.8) 3 CA(0.2) 0.0 (S) 13 SI 24 O (0.8) 3 CA(0.2) 0.0 (S) 22 O 14 SI(0.8) 4 CA(0.2) 0.1 (S) 23 O 14 SI(0.8) 4 CA(0.2) 0.0 131 922.8638 (B1 ) (S) 15 SI 35 O (0.8) 7 CA(0.2) 0.0 (S) 36 O 16 SI(0.8) 8 CA(0.2) 0.0 (S) 33 O 17 SI(0.8) 5 CA(0.2) 0.0 (S) 34 O 18 SI(0.8) 6 CA(0.2) 0.0 132 932.3091 (A1 ) (S) 27 O 13 SI(1.0) 0.1 (S) 28 O 14 SI(1.0) 0.0 133 934.8533 (B2 ) (S) 27 O 13 SI(1.0) 0.1 (S) 28 O 14 SI(1.0) 0.0 134 947.5727 (A1 ) (S) 29 O 15 SI(0.9) 0.0 (S) 35 O 15 SI(0.8) 29 O (0.2) 0.0 (S) 30 O 16 SI(0.9) 0.0 (S) 36 O 16 SI(0.8) 30 O (0.2) 0.0 (S) 31 O 17 SI(0.9) 0.0 (S) 33 O 17 SI(0.8) 31 O (0.2) 0.0 (S) 32 O 18 SI(0.9) 0.0 (S) 34 O 18 SI(0.8) 32 O (0.2) 0.0 135 948.7198 (A2 ) (S) 41 O 15 SI(0.8) 35 O (0.2) 0.0 (S) 42 O 16 SI(0.8) 36 O (0.2) 0.0 (S) 43 O 17 SI(0.8) 33 O (0.2) 0.0 (S) 44 O 18 SI(0.8) 34 O (0.2) 0.0 136 959.9044 (B2 ) (S) 29 O 15 SI(1.0) 0.0 (S) 30 O 16 SI(1.0) 0.0 (S) 31 O 17 SI(1.0) 0.0 (S) 32 O 18 SI(1.0) 0.0 137 975.3016 (A1 ) (S) 41 O 15 SI(1.0) 0.0 (S) 42 O 16 SI(1.0) 0.0 (S) 43 O 17 SI(1.0) 0.0 (S) 44 O 18 SI(1.0) 0.0 138 977.6905 (B1 ) (S) 41 O 15 SI(1.0) 0.0 (S) 42 O 16 SI(1.0) 0.0 (S) 43 O 17 SI(1.0) 0.0 (S) 44 O 18 SI(1.0) 0.0 139 982.2283 (B2 ) (S) 41 O 15 SI(1.0) 0.0 (S) 42 O 16 SI(1.0) 0.0 (S) 43 O 17 SI(1.0) 0.0 (S) 44 O 18 SI(1.0) 0.0 140 994.8184 (A1 ) (S) 45 O 19 SI(0.8) 1 CA(0.2) 0.0 (S) 19 SI 46 O (0.8) 1 CA(0.2) 0.0 (S) 20 SI 47 O (0.8) 2 CA(0.2) -0.1 (S) 48 O 20 SI(0.8) 2 CA(0.2) 0.0 141 999.4520 (A2 ) (S) 35 O 15 SI(1.0) 0.0 (S) 36 O 16 SI(1.0) 0.0 (S) 33 O 17 SI(1.0) 0.0 (S) 34 O 18 SI(1.0) 0.0 142 1016.1355 (A2 ) (S) 45 O 19 SI(0.8) 1 CA(0.2) 0.0 (S) 46 O 19 SI(0.8) 45 O (0.2) 0.0 (S) 47 O 20 SI(0.8) 2 CA(0.2) -0.1 (S) 48 O 20 SI(0.8) 2 CA(0.2) 0.0 143 1039.6749 (B2 ) (S) 45 O 19 SI(0.9) 0.0 (S) 46 O 19 SI(0.9) 0.0 (S) 47 O 20 SI(0.9) 0.0 (S) 48 O 20 SI(0.9) 0.0 144 1043.9050 (B1 ) (S) 45 O 19 SI(0.9) 0.0 (S) 46 O 19 SI(0.9) 0.0 (S) 47 O 20 SI(0.9) 0.0 (S) 48 O 20 SI(0.9) 0.0 NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES FREQ(CM**-1) -2.12 -1.95 -1.51 91.07 94.32 99.74 AT. 1 CA X 0.0000 0.2298 0.0000 0.0000 0.0000 0.0013 Y 0.2194 0.0000 0.0002 -0.0011 -0.0467 0.0000 Z -0.0004 0.0000 0.2608 0.0060 0.0039 0.0000 AT. 2 CA X 0.0000 0.2298 0.0000 0.0000 0.0000 -0.0013 Y 0.2194 0.0000 -0.0002 0.0011 -0.0467 0.0000 Z 0.0004 0.0000 0.2608 0.0060 -0.0039 0.0000 AT. 3 CA X 0.0003 0.2322 0.0000 0.0000 -0.0007 0.0000 Y 0.2223 0.0002 0.0000 0.0000 0.0044 0.0000 Z 0.0000 0.0000 0.2635 0.0027 0.0000 -0.0287 AT. 4 CA X -0.0003 0.2322 0.0000 0.0000 0.0007 0.0000 Y 0.2223 -0.0002 0.0000 0.0000 0.0044 0.0000 Z 0.0000 0.0000 0.2635 0.0027 0.0000 0.0287 AT. 5 CA X 0.0000 0.2317 0.0009 -0.0455 0.0327 -0.0448 Y 0.2220 0.0000 0.0001 -0.0007 0.0130 -0.0076 Z -0.0003 -0.0002 0.2630 0.0271 -0.0016 0.0511 AT. 6 CA X 0.0000 0.2317 -0.0009 0.0455 -0.0327 -0.0448 Y 0.2220 0.0000 0.0001 -0.0007 0.0130 0.0076 Z -0.0003 0.0002 0.2630 0.0271 -0.0016 -0.0511 AT. 7 CA X 0.0000 0.2317 0.0009 -0.0455 -0.0327 0.0448 Y 0.2220 0.0000 -0.0001 0.0007 0.0130 -0.0076 Z 0.0003 -0.0002 0.2630 0.0271 0.0016 -0.0511 AT. 8 CA X 0.0000 0.2317 -0.0009 0.0455 0.0327 0.0448 Y 0.2220 0.0000 -0.0001 0.0007 0.0130 0.0076 Z 0.0003 0.0002 0.2630 0.0271 0.0016 0.0511 AT. 9 CA X -0.0003 0.2314 0.0011 -0.0372 -0.0013 -0.0101 Y 0.2222 0.0006 -0.0003 0.0058 -0.0006 -0.0064 Z -0.0008 -0.0004 0.2629 -0.0068 -0.0343 0.0118 AT. 10 CA X 0.0003 0.2314 -0.0011 0.0372 0.0013 -0.0101 Y 0.2222 -0.0006 -0.0003 0.0058 -0.0006 0.0064 Z -0.0008 0.0004 0.2629 -0.0068 -0.0343 -0.0118 AT. 11 CA X 0.0003 0.2314 0.0011 -0.0372 0.0013 0.0101 Y 0.2222 -0.0006 0.0003 -0.0058 -0.0006 -0.0064 Z 0.0008 -0.0004 0.2629 -0.0068 0.0343 -0.0118 AT. 12 CA X -0.0003 0.2314 -0.0011 0.0372 -0.0013 0.0101 Y 0.2222 0.0006 0.0003 -0.0058 -0.0006 0.0064 Z 0.0008 0.0004 0.2629 -0.0068 0.0343 0.0118 AT. 13 SI X 0.0002 0.2325 0.0000 0.0000 0.0242 0.0000 Y 0.2221 0.0004 0.0000 0.0000 0.0224 0.0000 Z 0.0000 0.0000 0.2643 0.0010 0.0000 0.0213 AT. 14 SI X -0.0002 0.2325 0.0000 0.0000 -0.0242 0.0000 Y 0.2221 -0.0004 0.0000 0.0000 0.0224 0.0000 Z 0.0000 0.0000 0.2643 0.0010 0.0000 -0.0213 AT. 15 SI X 0.0010 0.2310 0.0012 -0.0277 0.0073 0.0010 Y 0.2215 0.0004 0.0003 -0.0074 0.0013 -0.0045 Z -0.0007 -0.0001 0.2629 -0.0023 -0.0245 -0.0147 AT. 16 SI X -0.0010 0.2310 -0.0012 0.0277 -0.0073 0.0010 Y 0.2215 -0.0004 0.0003 -0.0074 0.0013 0.0045 Z -0.0007 0.0001 0.2629 -0.0023 -0.0245 0.0147 AT. 17 SI X -0.0010 0.2310 0.0012 -0.0277 -0.0073 -0.0010 Y 0.2215 -0.0004 -0.0003 0.0074 0.0013 -0.0045 Z 0.0007 -0.0001 0.2629 -0.0023 0.0245 0.0147 AT. 18 SI X 0.0010 0.2310 -0.0012 0.0277 0.0073 -0.0010 Y 0.2215 0.0004 -0.0003 0.0074 0.0013 0.0045 Z 0.0007 0.0001 0.2629 -0.0023 0.0245 -0.0147 AT. 19 SI X 0.0000 0.2299 0.0000 0.0000 0.0000 -0.0103 Y 0.2215 0.0000 -0.0007 0.0176 -0.0208 0.0000 Z -0.0005 0.0000 0.2628 -0.0241 -0.0150 0.0000 AT. 20 SI X 0.0000 0.2299 0.0000 0.0000 0.0000 0.0103 Y 0.2215 0.0000 0.0007 -0.0176 -0.0208 0.0000 Z 0.0005 0.0000 0.2628 -0.0241 0.0150 0.0000 AT. 21 O X 0.0005 0.2322 0.0008 -0.0243 0.0251 -0.0229 Y 0.2231 0.0004 -0.0009 -0.0037 0.0264 -0.0069 Z -0.0003 -0.0004 0.2643 -0.0106 -0.0027 0.0105 AT. 22 O X -0.0005 0.2322 -0.0008 0.0243 -0.0251 -0.0229 Y 0.2231 -0.0004 -0.0009 -0.0037 0.0264 0.0069 Z -0.0003 0.0004 0.2643 -0.0106 -0.0027 -0.0105 AT. 23 O X -0.0005 0.2322 0.0008 -0.0243 -0.0251 0.0229 Y 0.2231 -0.0004 0.0009 0.0037 0.0264 -0.0069 Z 0.0003 -0.0004 0.2643 -0.0106 0.0027 -0.0105 AT. 24 O X 0.0005 0.2322 -0.0008 0.0243 0.0251 0.0229 Y 0.2231 0.0004 0.0009 0.0037 0.0264 0.0069 Z 0.0003 0.0004 0.2643 -0.0106 0.0027 0.0105 AT. 25 O X -0.0001 0.2314 0.0000 0.0000 0.0250 0.0000 Y 0.2228 -0.0018 0.0000 0.0000 0.0208 0.0000 Z 0.0000 0.0000 0.2636 0.0263 0.0000 0.0480 AT. 26 O X 0.0001 0.2314 0.0000 0.0000 -0.0250 0.0000 Y 0.2228 0.0018 0.0000 0.0000 0.0208 0.0000 Z 0.0000 0.0000 0.2636 0.0263 0.0000 -0.0480 AT. 27 O X 0.0003 0.2314 0.0000 0.0000 0.0272 0.0000 Y 0.2242 -0.0001 0.0000 0.0000 0.0232 0.0000 Z 0.0000 0.0000 0.2640 0.0022 0.0000 0.0198 AT. 28 O X -0.0003 0.2314 0.0000 0.0000 -0.0272 0.0000 Y 0.2242 0.0001 0.0000 0.0000 0.0232 0.0000 Z 0.0000 0.0000 0.2640 0.0022 0.0000 -0.0198 AT. 29 O X 0.0000 0.2319 0.0004 -0.0231 -0.0122 0.0192 Y 0.2230 0.0007 -0.0013 -0.0056 0.0169 -0.0118 Z -0.0002 0.0009 0.2636 0.0017 -0.0258 -0.0098 AT. 30 O X 0.0000 0.2319 -0.0004 0.0231 0.0122 0.0192 Y 0.2230 -0.0007 -0.0013 -0.0056 0.0169 0.0118 Z -0.0002 -0.0009 0.2636 0.0017 -0.0258 0.0098 AT. 31 O X 0.0000 0.2319 0.0004 -0.0231 0.0122 -0.0192 Y 0.2230 -0.0007 0.0013 0.0056 0.0169 -0.0118 Z 0.0002 0.0009 0.2636 0.0017 0.0258 0.0098 AT. 32 O X 0.0000 0.2319 -0.0004 0.0231 -0.0122 -0.0192 Y 0.2230 0.0007 0.0013 0.0056 0.0169 0.0118 Z 0.0002 -0.0009 0.2636 0.0017 0.0258 -0.0098 AT. 33 O X -0.0010 0.2317 0.0012 -0.0320 -0.0077 -0.0038 Y 0.2215 0.0020 -0.0011 0.0197 -0.0040 0.0037 Z -0.0007 -0.0015 0.2632 -0.0095 -0.0036 0.0361 AT. 34 O X 0.0010 0.2317 -0.0012 0.0320 0.0077 -0.0038 Y 0.2215 -0.0020 -0.0011 0.0197 -0.0040 -0.0037 Z -0.0007 0.0015 0.2632 -0.0095 -0.0036 -0.0361 AT. 35 O X 0.0010 0.2317 0.0012 -0.0320 0.0077 0.0038 Y 0.2215 -0.0020 0.0011 -0.0197 -0.0040 0.0037 Z 0.0007 -0.0015 0.2632 -0.0095 0.0036 -0.0361 AT. 36 O X -0.0010 0.2317 -0.0012 0.0320 -0.0077 0.0038 Y 0.2215 0.0020 0.0011 -0.0197 -0.0040 -0.0037 Z 0.0007 0.0015 0.2632 -0.0095 0.0036 0.0361 AT. 37 O X 0.0016 0.2305 0.0006 -0.0346 0.0250 -0.0123 Y 0.2222 -0.0004 -0.0008 0.0025 -0.0094 -0.0023 Z -0.0010 0.0003 0.2622 -0.0003 -0.0300 -0.0018 AT. 38 O X -0.0016 0.2305 -0.0006 0.0346 -0.0250 -0.0123 Y 0.2222 0.0004 -0.0008 0.0025 -0.0094 0.0023 Z -0.0010 -0.0003 0.2622 -0.0003 -0.0300 0.0018 AT. 39 O X -0.0016 0.2305 0.0006 -0.0346 -0.0250 0.0123 Y 0.2222 0.0004 0.0008 -0.0025 -0.0094 -0.0023 Z 0.0010 0.0003 0.2622 -0.0003 0.0300 0.0018 AT. 40 O X 0.0016 0.2305 -0.0006 0.0346 0.0250 0.0123 Y 0.2222 -0.0004 0.0008 -0.0025 -0.0094 0.0023 Z 0.0010 -0.0003 0.2622 -0.0003 0.0300 -0.0018 AT. 41 O X 0.0012 0.2320 -0.0001 -0.0197 0.0090 0.0009 Y 0.2235 0.0000 -0.0003 -0.0070 0.0022 -0.0041 Z -0.0018 -0.0008 0.2628 0.0113 -0.0389 -0.0130 AT. 42 O X -0.0012 0.2320 0.0001 0.0197 -0.0090 0.0009 Y 0.2235 0.0000 -0.0003 -0.0070 0.0022 0.0041 Z -0.0018 0.0008 0.2628 0.0113 -0.0389 0.0130 AT. 43 O X -0.0012 0.2320 -0.0001 -0.0197 -0.0090 -0.0009 Y 0.2235 0.0000 0.0003 0.0070 0.0022 -0.0041 Z 0.0018 -0.0008 0.2628 0.0113 0.0389 0.0130 AT. 44 O X 0.0012 0.2320 0.0001 0.0197 0.0090 -0.0009 Y 0.2235 0.0000 0.0003 0.0070 0.0022 0.0041 Z 0.0018 0.0008 0.2628 0.0113 0.0389 -0.0130 AT. 45 O X -0.0007 0.2309 -0.0001 -0.0059 0.0023 -0.0098 Y 0.2200 0.0007 -0.0003 0.0303 -0.0388 0.0087 Z 0.0007 0.0006 0.2624 -0.0431 0.0075 -0.0086 AT. 46 O X 0.0007 0.2309 0.0001 0.0059 -0.0023 -0.0098 Y 0.2200 -0.0007 -0.0003 0.0303 -0.0388 -0.0087 Z 0.0007 -0.0006 0.2624 -0.0431 0.0075 0.0086 AT. 47 O X 0.0007 0.2309 -0.0001 -0.0059 -0.0023 0.0098 Y 0.2200 -0.0007 0.0003 -0.0303 -0.0388 0.0087 Z -0.0007 0.0006 0.2624 -0.0431 -0.0075 0.0086 AT. 48 O X -0.0007 0.2309 0.0001 0.0059 0.0023 0.0098 Y 0.2200 0.0007 0.0003 -0.0303 -0.0388 -0.0087 Z -0.0007 -0.0006 0.2624 -0.0431 -0.0075 -0.0086 FREQ(CM**-1) 110.69 113.40 115.39 116.76 125.84 127.40 AT. 1 CA X -0.0240 0.0000 0.0000 -0.0380 0.0000 -0.0131 Y 0.0000 -0.0312 0.0928 0.0000 -0.0010 0.0000 Z 0.0000 -0.0072 0.0154 0.0000 0.0308 0.0000 AT. 2 CA X 0.0240 0.0000 0.0000 -0.0380 0.0000 -0.0131 Y 0.0000 -0.0312 -0.0928 0.0000 0.0010 0.0000 Z 0.0000 0.0072 0.0154 0.0000 0.0308 0.0000 AT. 3 CA X 0.0000 -0.0059 0.0000 0.0419 0.0000 0.0081 Y 0.0000 0.0315 0.0000 0.0006 0.0000 0.0009 Z 0.0112 0.0000 -0.0019 0.0000 0.0064 0.0000 AT. 4 CA X 0.0000 0.0059 0.0000 0.0419 0.0000 0.0081 Y 0.0000 0.0315 0.0000 -0.0006 0.0000 -0.0009 Z -0.0112 0.0000 -0.0019 0.0000 0.0064 0.0000 AT. 5 CA X 0.0253 -0.0105 -0.0015 0.0284 0.0051 0.0094 Y -0.0163 0.0103 0.0096 -0.0171 -0.0185 0.0423 Z -0.0002 -0.0195 0.0066 -0.0168 0.0087 -0.0071 AT. 6 CA X 0.0253 0.0105 0.0015 0.0284 -0.0051 0.0094 Y 0.0163 0.0103 0.0096 0.0171 -0.0185 -0.0423 Z 0.0002 -0.0195 0.0066 0.0168 0.0087 0.0071 AT. 7 CA X -0.0253 0.0105 -0.0015 0.0284 0.0051 0.0094 Y -0.0163 0.0103 -0.0096 0.0171 0.0185 -0.0423 Z 0.0002 0.0195 0.0066 -0.0168 0.0087 -0.0071 AT. 8 CA X -0.0253 -0.0105 0.0015 0.0284 -0.0051 0.0094 Y 0.0163 0.0103 -0.0096 -0.0171 0.0185 0.0423 Z -0.0002 0.0195 0.0066 0.0168 0.0087 0.0071 AT. 9 CA X 0.0077 -0.0022 0.0027 -0.0034 0.0105 -0.0086 Y -0.0315 0.0052 0.0062 -0.0054 0.0329 0.0102 Z 0.0103 0.0056 0.0082 0.0000 0.0056 -0.0137 AT. 10 CA X 0.0077 0.0022 -0.0027 -0.0034 -0.0105 -0.0086 Y 0.0315 0.0052 0.0062 0.0054 0.0329 -0.0102 Z -0.0103 0.0056 0.0082 0.0000 0.0056 0.0137 AT. 11 CA X -0.0077 0.0022 0.0027 -0.0034 0.0105 -0.0086 Y -0.0315 0.0052 -0.0062 0.0054 -0.0329 -0.0102 Z -0.0103 -0.0056 0.0082 0.0000 0.0056 -0.0137 AT. 12 CA X -0.0077 -0.0022 -0.0027 -0.0034 -0.0105 -0.0086 Y 0.0315 0.0052 -0.0062 -0.0054 -0.0329 0.0102 Z 0.0103 -0.0056 0.0082 0.0000 0.0056 0.0137 AT. 13 SI X 0.0000 -0.0226 0.0000 0.0251 0.0000 0.0250 Y 0.0000 0.0141 0.0000 -0.0219 0.0000 0.0396 Z 0.0146 0.0000 0.0055 0.0000 -0.0076 0.0000 AT. 14 SI X 0.0000 0.0226 0.0000 0.0251 0.0000 0.0250 Y 0.0000 0.0141 0.0000 0.0219 0.0000 -0.0396 Z -0.0146 0.0000 0.0055 0.0000 -0.0076 0.0000 AT. 15 SI X -0.0141 0.0173 0.0112 -0.0140 0.0091 -0.0060 Y -0.0258 -0.0038 -0.0204 0.0092 0.0270 -0.0208 Z -0.0174 0.0224 -0.0133 -0.0119 -0.0092 -0.0004 AT. 16 SI X -0.0141 -0.0173 -0.0112 -0.0140 -0.0091 -0.0060 Y 0.0258 -0.0038 -0.0204 -0.0092 0.0270 0.0208 Z 0.0174 0.0224 -0.0133 0.0119 -0.0092 0.0004 AT. 17 SI X 0.0141 -0.0173 0.0112 -0.0140 0.0091 -0.0060 Y -0.0258 -0.0038 0.0204 -0.0092 -0.0270 0.0208 Z 0.0174 -0.0224 -0.0133 -0.0119 -0.0092 -0.0004 AT. 18 SI X 0.0141 0.0173 -0.0112 -0.0140 -0.0091 -0.0060 Y 0.0258 -0.0038 0.0204 0.0092 -0.0270 -0.0208 Z -0.0174 -0.0224 -0.0133 0.0119 -0.0092 0.0004 AT. 19 SI X -0.0265 0.0000 0.0000 -0.0360 0.0000 -0.0121 Y 0.0000 -0.0203 -0.0077 0.0000 0.0434 0.0000 Z 0.0000 0.0403 -0.0015 0.0000 -0.0059 0.0000 AT. 20 SI X 0.0265 0.0000 0.0000 -0.0360 0.0000 -0.0121 Y 0.0000 -0.0203 0.0077 0.0000 -0.0434 0.0000 Z 0.0000 -0.0403 -0.0015 0.0000 -0.0059 0.0000 AT. 21 O X 0.0174 -0.0170 0.0022 0.0246 0.0014 0.0196 Y -0.0053 0.0173 0.0019 -0.0187 0.0042 0.0343 Z 0.0264 0.0009 0.0040 -0.0017 -0.0085 -0.0003 AT. 22 O X 0.0174 0.0170 -0.0022 0.0246 -0.0014 0.0196 Y 0.0053 0.0173 0.0019 0.0187 0.0042 -0.0343 Z -0.0264 0.0009 0.0040 0.0017 -0.0085 0.0003 AT. 23 O X -0.0174 0.0170 0.0022 0.0246 0.0014 0.0196 Y -0.0053 0.0173 -0.0019 0.0187 -0.0042 -0.0343 Z -0.0264 -0.0009 0.0040 -0.0017 -0.0085 -0.0003 AT. 24 O X -0.0174 -0.0170 -0.0022 0.0246 -0.0014 0.0196 Y 0.0053 0.0173 -0.0019 -0.0187 -0.0042 0.0343 Z 0.0264 -0.0009 0.0040 0.0017 -0.0085 0.0003 AT. 25 O X 0.0000 -0.0168 0.0000 0.0270 0.0000 0.0234 Y 0.0000 0.0052 0.0000 -0.0269 0.0000 0.0418 Z -0.0068 0.0000 0.0021 0.0000 -0.0065 0.0000 AT. 26 O X 0.0000 0.0168 0.0000 0.0270 0.0000 0.0234 Y 0.0000 0.0052 0.0000 0.0269 0.0000 -0.0418 Z 0.0068 0.0000 0.0021 0.0000 -0.0065 0.0000 AT. 27 O X 0.0000 -0.0289 0.0000 0.0199 0.0000 0.0221 Y 0.0000 0.0147 0.0000 -0.0220 0.0000 0.0404 Z 0.0159 0.0000 -0.0001 0.0000 -0.0061 0.0000 AT. 28 O X 0.0000 0.0289 0.0000 0.0199 0.0000 0.0221 Y 0.0000 0.0147 0.0000 0.0220 0.0000 -0.0404 Z -0.0159 0.0000 -0.0001 0.0000 -0.0061 0.0000 AT. 29 O X -0.0069 0.0139 0.0090 0.0054 0.0063 -0.0012 Y -0.0145 0.0021 -0.0074 0.0054 0.0320 -0.0212 Z -0.0064 0.0243 -0.0062 -0.0044 -0.0077 -0.0003 AT. 30 O X -0.0069 -0.0139 -0.0090 0.0054 -0.0063 -0.0012 Y 0.0145 0.0021 -0.0074 -0.0054 0.0320 0.0212 Z 0.0064 0.0243 -0.0062 0.0044 -0.0077 0.0003 AT. 31 O X 0.0069 -0.0139 0.0090 0.0054 0.0063 -0.0012 Y -0.0145 0.0021 0.0074 -0.0054 -0.0320 0.0212 Z 0.0064 -0.0243 -0.0062 -0.0044 -0.0077 -0.0003 AT. 32 O X 0.0069 0.0139 -0.0090 0.0054 -0.0063 -0.0012 Y 0.0145 0.0021 0.0074 0.0054 -0.0320 -0.0212 Z -0.0064 -0.0243 -0.0062 0.0044 -0.0077 0.0003 AT. 33 O X 0.0189 -0.0160 0.0087 -0.0122 0.0002 -0.0086 Y -0.0372 -0.0068 0.0258 -0.0161 -0.0048 0.0247 Z 0.0276 -0.0182 -0.0064 -0.0231 -0.0101 -0.0084 AT. 34 O X 0.0189 0.0160 -0.0087 -0.0122 -0.0002 -0.0086 Y 0.0372 -0.0068 0.0258 0.0161 -0.0048 -0.0247 Z -0.0276 -0.0182 -0.0064 0.0231 -0.0101 0.0084 AT. 35 O X -0.0189 0.0160 0.0087 -0.0122 0.0002 -0.0086 Y -0.0372 -0.0068 -0.0258 0.0161 0.0048 -0.0247 Z -0.0276 0.0182 -0.0064 -0.0231 -0.0101 -0.0084 AT. 36 O X -0.0189 -0.0160 -0.0087 -0.0122 -0.0002 -0.0086 Y 0.0372 -0.0068 -0.0258 -0.0161 0.0048 0.0247 Z 0.0276 0.0182 -0.0064 0.0231 -0.0101 0.0084 AT. 37 O X -0.0271 0.0179 -0.0030 -0.0299 0.0014 -0.0138 Y -0.0158 -0.0113 -0.0172 0.0027 0.0406 -0.0078 Z -0.0128 0.0271 -0.0060 -0.0011 -0.0081 -0.0042 AT. 38 O X -0.0271 -0.0179 0.0030 -0.0299 -0.0014 -0.0138 Y 0.0158 -0.0113 -0.0172 -0.0027 0.0406 0.0078 Z 0.0128 0.0271 -0.0060 0.0011 -0.0081 0.0042 AT. 39 O X 0.0271 -0.0179 -0.0030 -0.0299 0.0014 -0.0138 Y -0.0158 -0.0113 0.0172 -0.0027 -0.0406 0.0078 Z 0.0128 -0.0271 -0.0060 -0.0011 -0.0081 -0.0042 AT. 40 O X 0.0271 0.0179 0.0030 -0.0299 -0.0014 -0.0138 Y 0.0158 -0.0113 0.0172 0.0027 -0.0406 -0.0078 Z -0.0128 -0.0271 -0.0060 0.0011 -0.0081 0.0042 AT. 41 O X -0.0006 0.0168 0.0225 -0.0140 0.0204 -0.0044 Y -0.0253 -0.0038 -0.0188 0.0101 0.0285 -0.0210 Z -0.0099 0.0180 -0.0187 -0.0095 -0.0116 -0.0001 AT. 42 O X -0.0006 -0.0168 -0.0225 -0.0140 -0.0204 -0.0044 Y 0.0253 -0.0038 -0.0188 -0.0101 0.0285 0.0210 Z 0.0099 0.0180 -0.0187 0.0095 -0.0116 0.0001 AT. 43 O X 0.0006 -0.0168 0.0225 -0.0140 0.0204 -0.0044 Y -0.0253 -0.0038 0.0188 -0.0101 -0.0285 0.0210 Z 0.0099 -0.0180 -0.0187 -0.0095 -0.0116 -0.0001 AT. 44 O X 0.0006 0.0168 -0.0225 -0.0140 -0.0204 -0.0044 Y 0.0253 -0.0038 0.0188 0.0101 -0.0285 -0.0210 Z -0.0099 -0.0180 -0.0187 0.0095 -0.0116 0.0001 AT. 45 O X -0.0282 -0.0034 0.0220 -0.0318 0.0040 -0.0118 Y -0.0277 -0.0358 0.0166 -0.0099 0.0422 -0.0034 Z 0.0265 0.0526 -0.0016 0.0135 -0.0017 0.0042 AT. 46 O X -0.0282 0.0034 -0.0220 -0.0318 -0.0040 -0.0118 Y 0.0277 -0.0358 0.0166 0.0099 0.0422 0.0034 Z -0.0265 0.0526 -0.0016 -0.0135 -0.0017 -0.0042 AT. 47 O X 0.0282 0.0034 0.0220 -0.0318 0.0040 -0.0118 Y -0.0277 -0.0358 -0.0166 0.0099 -0.0422 0.0034 Z -0.0265 -0.0526 -0.0016 0.0135 -0.0017 0.0042 AT. 48 O X 0.0282 -0.0034 -0.0220 -0.0318 -0.0040 -0.0118 Y 0.0277 -0.0358 -0.0166 -0.0099 -0.0422 -0.0034 Z 0.0265 -0.0526 -0.0016 -0.0135 -0.0017 -0.0042 FREQ(CM**-1) 128.84 129.97 142.94 145.39 147.04 150.25 AT. 1 CA X -0.0079 0.0000 0.0000 0.0000 -0.0421 -0.0064 Y 0.0000 0.0094 0.0034 -0.0503 0.0000 0.0000 Z 0.0000 0.0608 0.0429 -0.0156 0.0000 0.0000 AT. 2 CA X 0.0079 0.0000 0.0000 0.0000 0.0421 -0.0064 Y 0.0000 0.0094 -0.0034 -0.0503 0.0000 0.0000 Z 0.0000 -0.0608 0.0429 0.0156 0.0000 0.0000 AT. 3 CA X 0.0000 0.0221 0.0000 0.0129 0.0000 0.0044 Y 0.0000 -0.0074 0.0000 0.0296 0.0000 0.0650 Z 0.0238 0.0000 -0.0086 0.0000 -0.0332 0.0000 AT. 4 CA X 0.0000 -0.0221 0.0000 -0.0129 0.0000 0.0044 Y 0.0000 -0.0074 0.0000 0.0296 0.0000 -0.0650 Z -0.0238 0.0000 -0.0086 0.0000 0.0332 0.0000 AT. 5 CA X 0.0214 -0.0174 -0.0133 -0.0304 -0.0030 0.0069 Y 0.0236 -0.0019 -0.0192 0.0046 0.0073 -0.0083 Z 0.0134 0.0210 0.0236 0.0217 -0.0122 0.0044 AT. 6 CA X 0.0214 0.0174 0.0133 0.0304 -0.0030 0.0069 Y -0.0236 -0.0019 -0.0192 0.0046 -0.0073 0.0083 Z -0.0134 0.0210 0.0236 0.0217 0.0122 -0.0044 AT. 7 CA X -0.0214 0.0174 -0.0133 0.0304 0.0030 0.0069 Y 0.0236 -0.0019 0.0192 0.0046 0.0073 0.0083 Z -0.0134 -0.0210 0.0236 -0.0217 0.0122 0.0044 AT. 8 CA X -0.0214 -0.0174 0.0133 -0.0304 0.0030 0.0069 Y -0.0236 -0.0019 0.0192 0.0046 -0.0073 -0.0083 Z 0.0134 -0.0210 0.0236 -0.0217 -0.0122 -0.0044 AT. 9 CA X -0.0058 0.0125 -0.0042 -0.0059 0.0010 0.0003 Y 0.0138 0.0093 -0.0123 -0.0094 0.0091 0.0241 Z -0.0008 0.0149 -0.0205 0.0047 -0.0318 -0.0121 AT. 10 CA X -0.0058 -0.0125 0.0042 0.0059 0.0010 0.0003 Y -0.0138 0.0093 -0.0123 -0.0094 -0.0091 -0.0241 Z 0.0008 0.0149 -0.0205 0.0047 0.0318 0.0121 AT. 11 CA X 0.0058 -0.0125 -0.0042 0.0059 -0.0010 0.0003 Y 0.0138 0.0093 0.0123 -0.0094 0.0091 -0.0241 Z 0.0008 -0.0149 -0.0205 -0.0047 0.0318 -0.0121 AT. 12 CA X 0.0058 0.0125 0.0042 -0.0059 -0.0010 0.0003 Y -0.0138 0.0093 0.0123 -0.0094 -0.0091 0.0241 Z -0.0008 -0.0149 -0.0205 -0.0047 -0.0318 0.0121 AT. 13 SI X 0.0000 0.0073 0.0000 -0.0143 0.0000 -0.0047 Y 0.0000 -0.0041 0.0000 0.0129 0.0000 0.0205 Z 0.0276 0.0000 -0.0064 0.0000 -0.0276 0.0000 AT. 14 SI X 0.0000 -0.0073 0.0000 0.0143 0.0000 -0.0047 Y 0.0000 -0.0041 0.0000 0.0129 0.0000 -0.0205 Z -0.0276 0.0000 -0.0064 0.0000 0.0276 0.0000 AT. 15 SI X -0.0141 0.0218 0.0011 -0.0042 0.0080 0.0009 Y 0.0262 0.0000 0.0094 -0.0050 0.0006 0.0197 Z -0.0106 -0.0178 -0.0076 -0.0134 -0.0181 0.0057 AT. 16 SI X -0.0141 -0.0218 -0.0011 0.0042 0.0080 0.0009 Y -0.0262 0.0000 0.0094 -0.0050 -0.0006 -0.0197 Z 0.0106 -0.0178 -0.0076 -0.0134 0.0181 -0.0057 AT. 17 SI X 0.0141 -0.0218 0.0011 0.0042 -0.0080 0.0009 Y 0.0262 0.0000 -0.0094 -0.0050 0.0006 -0.0197 Z 0.0106 0.0178 -0.0076 0.0134 0.0181 0.0057 AT. 18 SI X 0.0141 0.0218 -0.0011 -0.0042 -0.0080 0.0009 Y -0.0262 0.0000 -0.0094 -0.0050 -0.0006 0.0197 Z -0.0106 0.0178 -0.0076 0.0134 -0.0181 -0.0057 AT. 19 SI X -0.0243 0.0000 0.0000 0.0000 -0.0258 -0.0032 Y 0.0000 -0.0003 -0.0300 0.0041 0.0000 0.0000 Z 0.0000 0.0107 -0.0106 -0.0153 0.0000 0.0000 AT. 20 SI X 0.0243 0.0000 0.0000 0.0000 0.0258 -0.0032 Y 0.0000 -0.0003 0.0300 0.0041 0.0000 0.0000 Z 0.0000 -0.0107 -0.0106 0.0153 0.0000 0.0000 AT. 21 O X 0.0112 0.0028 -0.0051 -0.0164 0.0005 -0.0017 Y 0.0214 -0.0089 0.0009 0.0053 0.0038 0.0309 Z 0.0221 0.0012 -0.0087 0.0024 -0.0289 -0.0034 AT. 22 O X 0.0112 -0.0028 0.0051 0.0164 0.0005 -0.0017 Y -0.0214 -0.0089 0.0009 0.0053 -0.0038 -0.0309 Z -0.0221 0.0012 -0.0087 0.0024 0.0289 0.0034 AT. 23 O X -0.0112 -0.0028 -0.0051 0.0164 -0.0005 -0.0017 Y 0.0214 -0.0089 -0.0009 0.0053 0.0038 -0.0309 Z -0.0221 -0.0012 -0.0087 -0.0024 0.0289 -0.0034 AT. 24 O X -0.0112 0.0028 0.0051 -0.0164 -0.0005 -0.0017 Y -0.0214 -0.0089 -0.0009 0.0053 -0.0038 0.0309 Z 0.0221 -0.0012 -0.0087 -0.0024 -0.0289 0.0034 AT. 25 O X 0.0000 -0.0006 0.0000 -0.0183 0.0000 0.0070 Y 0.0000 0.0091 0.0000 0.0218 0.0000 -0.0062 Z 0.0122 0.0000 0.0002 0.0000 -0.0170 0.0000 AT. 26 O X 0.0000 0.0006 0.0000 0.0183 0.0000 0.0070 Y 0.0000 0.0091 0.0000 0.0218 0.0000 0.0062 Z -0.0122 0.0000 0.0002 0.0000 0.0170 0.0000 AT. 27 O X 0.0000 0.0113 0.0000 -0.0134 0.0000 -0.0159 Y 0.0000 -0.0036 0.0000 0.0124 0.0000 0.0202 Z 0.0391 0.0000 0.0077 0.0000 -0.0196 0.0000 AT. 28 O X 0.0000 -0.0113 0.0000 0.0134 0.0000 -0.0159 Y 0.0000 -0.0036 0.0000 0.0124 0.0000 -0.0202 Z -0.0391 0.0000 0.0077 0.0000 0.0196 0.0000 AT. 29 O X -0.0109 0.0280 -0.0156 0.0097 0.0174 -0.0032 Y 0.0353 0.0010 0.0139 0.0042 0.0009 0.0328 Z -0.0030 -0.0118 -0.0153 -0.0018 -0.0119 0.0090 AT. 30 O X -0.0109 -0.0280 0.0156 -0.0097 0.0174 -0.0032 Y -0.0353 0.0010 0.0139 0.0042 -0.0009 -0.0328 Z 0.0030 -0.0118 -0.0153 -0.0018 0.0119 -0.0090 AT. 31 O X 0.0109 -0.0280 -0.0156 -0.0097 -0.0174 -0.0032 Y 0.0353 0.0010 -0.0139 0.0042 0.0009 -0.0328 Z 0.0030 0.0118 -0.0153 0.0018 0.0119 0.0090 AT. 32 O X 0.0109 0.0280 0.0156 0.0097 -0.0174 -0.0032 Y -0.0353 0.0010 -0.0139 0.0042 -0.0009 0.0328 Z -0.0030 0.0118 -0.0153 0.0018 -0.0119 -0.0090 AT. 33 O X 0.0127 -0.0187 0.0038 0.0032 -0.0047 -0.0042 Y 0.0283 -0.0034 -0.0111 -0.0008 -0.0062 -0.0079 Z 0.0137 0.0248 0.0168 0.0218 0.0242 0.0048 AT. 34 O X 0.0127 0.0187 -0.0038 -0.0032 -0.0047 -0.0042 Y -0.0283 -0.0034 -0.0111 -0.0008 0.0062 0.0079 Z -0.0137 0.0248 0.0168 0.0218 -0.0242 -0.0048 AT. 35 O X -0.0127 0.0187 0.0038 -0.0032 0.0047 -0.0042 Y 0.0283 -0.0034 0.0111 -0.0008 -0.0062 0.0079 Z -0.0137 -0.0248 0.0168 -0.0218 -0.0242 0.0048 AT. 36 O X -0.0127 -0.0187 -0.0038 0.0032 0.0047 -0.0042 Y -0.0283 -0.0034 0.0111 -0.0008 0.0062 -0.0079 Z 0.0137 -0.0248 0.0168 -0.0218 0.0242 -0.0048 AT. 37 O X -0.0216 0.0180 0.0293 -0.0181 -0.0161 -0.0014 Y 0.0114 -0.0016 -0.0079 -0.0051 0.0062 0.0135 Z 0.0052 -0.0131 -0.0194 -0.0039 -0.0035 0.0098 AT. 38 O X -0.0216 -0.0180 -0.0293 0.0181 -0.0161 -0.0014 Y -0.0114 -0.0016 -0.0079 -0.0051 -0.0062 -0.0135 Z -0.0052 -0.0131 -0.0194 -0.0039 0.0035 -0.0098 AT. 39 O X 0.0216 -0.0180 0.0293 0.0181 0.0161 -0.0014 Y 0.0114 -0.0016 0.0079 -0.0051 0.0062 -0.0135 Z -0.0052 0.0131 -0.0194 0.0039 0.0035 0.0098 AT. 40 O X 0.0216 0.0180 -0.0293 -0.0181 0.0161 -0.0014 Y -0.0114 -0.0016 0.0079 -0.0051 -0.0062 0.0135 Z 0.0052 0.0131 -0.0194 0.0039 -0.0035 -0.0098 AT. 41 O X -0.0114 0.0168 0.0088 0.0031 0.0158 0.0052 Y 0.0270 -0.0007 0.0104 -0.0029 0.0014 0.0203 Z -0.0257 -0.0151 -0.0157 -0.0167 -0.0104 -0.0063 AT. 42 O X -0.0114 -0.0168 -0.0088 -0.0031 0.0158 0.0052 Y -0.0270 -0.0007 0.0104 -0.0029 -0.0014 -0.0203 Z 0.0257 -0.0151 -0.0157 -0.0167 0.0104 0.0063 AT. 43 O X 0.0114 -0.0168 0.0088 -0.0031 -0.0158 0.0052 Y 0.0270 -0.0007 -0.0104 -0.0029 0.0014 -0.0203 Z 0.0257 0.0151 -0.0157 0.0167 0.0104 -0.0063 AT. 44 O X 0.0114 0.0168 -0.0088 0.0031 -0.0158 0.0052 Y -0.0270 -0.0007 -0.0104 -0.0029 -0.0014 0.0203 Z -0.0257 0.0151 -0.0157 0.0167 -0.0104 0.0063 AT. 45 O X -0.0202 0.0149 0.0107 -0.0051 -0.0293 -0.0010 Y 0.0158 -0.0068 -0.0450 0.0134 0.0080 0.0171 Z -0.0103 0.0335 0.0165 -0.0317 -0.0117 -0.0148 AT. 46 O X -0.0202 -0.0149 -0.0107 0.0051 -0.0293 -0.0010 Y -0.0158 -0.0068 -0.0450 0.0134 -0.0080 -0.0171 Z 0.0103 0.0335 0.0165 -0.0317 0.0117 0.0148 AT. 47 O X 0.0202 -0.0149 0.0107 0.0051 0.0293 -0.0010 Y 0.0158 -0.0068 0.0450 0.0134 0.0080 -0.0171 Z 0.0103 -0.0335 0.0165 0.0317 0.0117 -0.0148 AT. 48 O X 0.0202 0.0149 -0.0107 -0.0051 0.0293 -0.0010 Y -0.0158 -0.0068 0.0450 0.0134 -0.0080 0.0171 Z -0.0103 -0.0335 0.0165 0.0317 -0.0117 0.0148 FREQ(CM**-1) 152.83 157.29 162.67 164.83 170.20 174.88 AT. 1 CA X 0.0000 0.0036 0.0000 0.0032 0.0000 0.0000 Y -0.0220 0.0000 0.0071 0.0000 -0.0468 -0.0362 Z -0.0519 0.0000 0.0352 0.0000 0.0329 0.0463 AT. 2 CA X 0.0000 0.0036 0.0000 -0.0032 0.0000 0.0000 Y -0.0220 0.0000 -0.0071 0.0000 -0.0468 0.0362 Z 0.0519 0.0000 0.0352 0.0000 -0.0329 0.0463 AT. 3 CA X 0.0002 -0.0169 0.0000 0.0000 -0.0138 0.0000 Y -0.0386 0.0088 0.0000 0.0000 -0.0201 0.0000 Z 0.0000 0.0000 0.0010 -0.0161 0.0000 -0.0043 AT. 4 CA X -0.0002 -0.0169 0.0000 0.0000 0.0138 0.0000 Y -0.0386 -0.0088 0.0000 0.0000 -0.0201 0.0000 Z 0.0000 0.0000 0.0010 0.0161 0.0000 -0.0043 AT. 5 CA X -0.0056 0.0098 0.0052 0.0210 -0.0059 0.0092 Y 0.0047 0.0054 0.0181 -0.0218 -0.0076 0.0093 Z -0.0080 -0.0281 -0.0261 0.0181 0.0009 0.0065 AT. 6 CA X 0.0056 0.0098 -0.0052 0.0210 0.0059 -0.0092 Y 0.0047 -0.0054 0.0181 0.0218 -0.0076 0.0093 Z -0.0080 0.0281 -0.0261 -0.0181 0.0009 0.0065 AT. 7 CA X 0.0056 0.0098 0.0052 -0.0210 0.0059 0.0092 Y 0.0047 -0.0054 -0.0181 -0.0218 -0.0076 -0.0093 Z 0.0080 -0.0281 -0.0261 -0.0181 -0.0009 0.0065 AT. 8 CA X -0.0056 0.0098 -0.0052 -0.0210 -0.0059 -0.0092 Y 0.0047 0.0054 -0.0181 0.0218 -0.0076 -0.0093 Z 0.0080 0.0281 -0.0261 0.0181 -0.0009 0.0065 AT. 9 CA X -0.0070 0.0121 -0.0221 -0.0221 -0.0031 0.0081 Y 0.0180 -0.0036 0.0280 0.0058 0.0171 -0.0053 Z 0.0105 -0.0020 -0.0075 -0.0298 -0.0030 -0.0097 AT. 10 CA X 0.0070 0.0121 0.0221 -0.0221 0.0031 -0.0081 Y 0.0180 0.0036 0.0280 -0.0058 0.0171 -0.0053 Z 0.0105 0.0020 -0.0075 0.0298 -0.0030 -0.0097 AT. 11 CA X 0.0070 0.0121 -0.0221 0.0221 0.0031 0.0081 Y 0.0180 0.0036 -0.0280 0.0058 0.0171 0.0053 Z -0.0105 -0.0020 -0.0075 0.0298 0.0030 -0.0097 AT. 12 CA X -0.0070 0.0121 0.0221 0.0221 -0.0031 -0.0081 Y 0.0180 -0.0036 -0.0280 -0.0058 0.0171 0.0053 Z -0.0105 0.0020 -0.0075 -0.0298 0.0030 -0.0097 AT. 13 SI X 0.0203 -0.0319 0.0000 0.0000 -0.0108 0.0000 Y -0.0153 0.0090 0.0000 0.0000 -0.0152 0.0000 Z 0.0000 0.0000 -0.0171 0.0029 0.0000 -0.0016 AT. 14 SI X -0.0203 -0.0319 0.0000 0.0000 0.0108 0.0000 Y -0.0153 -0.0090 0.0000 0.0000 -0.0152 0.0000 Z 0.0000 0.0000 -0.0171 -0.0029 0.0000 -0.0016 AT. 15 SI X 0.0170 0.0050 -0.0170 -0.0045 -0.0043 0.0108 Y 0.0061 0.0006 0.0011 -0.0060 0.0081 -0.0171 Z -0.0054 -0.0242 0.0119 -0.0043 0.0067 -0.0034 AT. 16 SI X -0.0170 0.0050 0.0170 -0.0045 0.0043 -0.0108 Y 0.0061 -0.0006 0.0011 0.0060 0.0081 -0.0171 Z -0.0054 0.0242 0.0119 0.0043 0.0067 -0.0034 AT. 17 SI X -0.0170 0.0050 -0.0170 0.0045 0.0043 0.0108 Y 0.0061 -0.0006 -0.0011 -0.0060 0.0081 0.0171 Z 0.0054 -0.0242 0.0119 0.0043 -0.0067 -0.0034 AT. 18 SI X 0.0170 0.0050 0.0170 0.0045 -0.0043 -0.0108 Y 0.0061 0.0006 -0.0011 0.0060 0.0081 0.0171 Z 0.0054 0.0242 0.0119 -0.0043 -0.0067 -0.0034 AT. 19 SI X 0.0000 0.0023 0.0000 0.0134 0.0000 0.0000 Y 0.0187 0.0000 -0.0019 0.0000 0.0187 -0.0023 Z 0.0127 0.0000 0.0144 0.0000 0.0004 -0.0045 AT. 20 SI X 0.0000 0.0023 0.0000 -0.0134 0.0000 0.0000 Y 0.0187 0.0000 0.0019 0.0000 0.0187 0.0023 Z -0.0127 0.0000 0.0144 0.0000 -0.0004 -0.0045 AT. 21 O X 0.0156 -0.0208 0.0018 -0.0127 -0.0111 -0.0039 Y -0.0177 0.0174 0.0021 0.0154 -0.0046 0.0078 Z -0.0011 0.0003 -0.0154 -0.0123 -0.0044 -0.0101 AT. 22 O X -0.0156 -0.0208 -0.0018 -0.0127 0.0111 0.0039 Y -0.0177 -0.0174 0.0021 -0.0154 -0.0046 0.0078 Z -0.0011 -0.0003 -0.0154 0.0123 -0.0044 -0.0101 AT. 23 O X -0.0156 -0.0208 0.0018 0.0127 0.0111 -0.0039 Y -0.0177 -0.0174 -0.0021 0.0154 -0.0046 -0.0078 Z 0.0011 0.0003 -0.0154 0.0123 0.0044 -0.0101 AT. 24 O X 0.0156 -0.0208 -0.0018 0.0127 -0.0111 0.0039 Y -0.0177 0.0174 -0.0021 -0.0154 -0.0046 -0.0078 Z 0.0011 -0.0003 -0.0154 -0.0123 0.0044 -0.0101 AT. 25 O X 0.0144 -0.0225 0.0000 0.0000 -0.0051 0.0000 Y -0.0064 -0.0079 0.0000 0.0000 -0.0278 0.0000 Z 0.0000 0.0000 -0.0193 0.0167 0.0000 0.0018 AT. 26 O X -0.0144 -0.0225 0.0000 0.0000 0.0051 0.0000 Y -0.0064 0.0079 0.0000 0.0000 -0.0278 0.0000 Z 0.0000 0.0000 -0.0193 -0.0167 0.0000 0.0018 AT. 27 O X 0.0238 -0.0311 0.0000 0.0000 -0.0196 0.0000 Y -0.0152 0.0099 0.0000 0.0000 -0.0154 0.0000 Z 0.0000 0.0000 -0.0194 0.0205 0.0000 -0.0053 AT. 28 O X -0.0238 -0.0311 0.0000 0.0000 0.0196 0.0000 Y -0.0152 -0.0099 0.0000 0.0000 -0.0154 0.0000 Z 0.0000 0.0000 -0.0194 -0.0205 0.0000 -0.0053 AT. 29 O X 0.0222 0.0044 -0.0143 -0.0285 -0.0237 0.0283 Y 0.0054 0.0123 0.0003 -0.0063 0.0013 -0.0184 Z -0.0031 -0.0179 0.0095 -0.0184 -0.0059 0.0046 AT. 30 O X -0.0222 0.0044 0.0143 -0.0285 0.0237 -0.0283 Y 0.0054 -0.0123 0.0003 0.0063 0.0013 -0.0184 Z -0.0031 0.0179 0.0095 0.0184 -0.0059 0.0046 AT. 31 O X -0.0222 0.0044 -0.0143 0.0285 0.0237 0.0283 Y 0.0054 -0.0123 -0.0003 -0.0063 0.0013 0.0184 Z 0.0031 -0.0179 0.0095 0.0184 0.0059 0.0046 AT. 32 O X 0.0222 0.0044 0.0143 0.0285 -0.0237 -0.0283 Y 0.0054 0.0123 -0.0003 0.0063 0.0013 0.0184 Z 0.0031 0.0179 0.0095 -0.0184 0.0059 0.0046 AT. 33 O X -0.0108 0.0065 -0.0174 -0.0039 -0.0037 0.0035 Y -0.0044 -0.0049 -0.0010 0.0064 0.0220 0.0295 Z 0.0149 -0.0259 0.0071 -0.0249 -0.0371 -0.0360 AT. 34 O X 0.0108 0.0065 0.0174 -0.0039 0.0037 -0.0035 Y -0.0044 0.0049 -0.0010 -0.0064 0.0220 0.0295 Z 0.0149 0.0259 0.0071 0.0249 -0.0371 -0.0360 AT. 35 O X 0.0108 0.0065 -0.0174 0.0039 0.0037 0.0035 Y -0.0044 0.0049 0.0010 0.0064 0.0220 -0.0295 Z -0.0149 -0.0259 0.0071 0.0249 0.0371 -0.0360 AT. 36 O X -0.0108 0.0065 0.0174 0.0039 -0.0037 -0.0035 Y -0.0044 -0.0049 0.0010 -0.0064 0.0220 -0.0295 Z -0.0149 0.0259 0.0071 -0.0249 0.0371 -0.0360 AT. 37 O X 0.0005 0.0050 -0.0038 0.0154 0.0102 -0.0145 Y 0.0128 -0.0144 -0.0068 -0.0122 0.0198 -0.0105 Z 0.0056 -0.0185 0.0116 -0.0160 -0.0089 0.0092 AT. 38 O X -0.0005 0.0050 0.0038 0.0154 -0.0102 0.0145 Y 0.0128 0.0144 -0.0068 0.0122 0.0198 -0.0105 Z 0.0056 0.0185 0.0116 0.0160 -0.0089 0.0092 AT. 39 O X -0.0005 0.0050 -0.0038 -0.0154 -0.0102 -0.0145 Y 0.0128 0.0144 0.0068 -0.0122 0.0198 0.0105 Z -0.0056 -0.0185 0.0116 0.0160 0.0089 0.0092 AT. 40 O X 0.0005 0.0050 0.0038 -0.0154 0.0102 0.0145 Y 0.0128 -0.0144 0.0068 0.0122 0.0198 0.0105 Z -0.0056 0.0185 0.0116 -0.0160 0.0089 0.0092 AT. 41 O X 0.0241 0.0054 -0.0120 -0.0156 -0.0093 0.0173 Y 0.0072 0.0009 0.0002 -0.0070 0.0096 -0.0176 Z -0.0147 -0.0308 -0.0040 -0.0148 0.0026 0.0064 AT. 42 O X -0.0241 0.0054 0.0120 -0.0156 0.0093 -0.0173 Y 0.0072 -0.0009 0.0002 0.0070 0.0096 -0.0176 Z -0.0147 0.0308 -0.0040 0.0148 0.0026 0.0064 AT. 43 O X -0.0241 0.0054 -0.0120 0.0156 0.0093 0.0173 Y 0.0072 -0.0009 -0.0002 -0.0070 0.0096 0.0176 Z 0.0147 -0.0308 -0.0040 0.0148 -0.0026 0.0064 AT. 44 O X 0.0241 0.0054 0.0120 0.0156 -0.0093 -0.0173 Y 0.0072 0.0009 -0.0002 0.0070 0.0096 0.0176 Z 0.0147 0.0308 -0.0040 -0.0148 -0.0026 0.0064 AT. 45 O X -0.0063 0.0054 0.0021 0.0057 -0.0042 0.0052 Y 0.0121 -0.0331 -0.0147 -0.0136 0.0156 0.0044 Z 0.0116 0.0362 0.0318 0.0041 -0.0023 -0.0054 AT. 46 O X 0.0063 0.0054 -0.0021 0.0057 0.0042 -0.0052 Y 0.0121 0.0331 -0.0147 0.0136 0.0156 0.0044 Z 0.0116 -0.0362 0.0318 -0.0041 -0.0023 -0.0054 AT. 47 O X 0.0063 0.0054 0.0021 -0.0057 0.0042 0.0052 Y 0.0121 0.0331 0.0147 -0.0136 0.0156 -0.0044 Z -0.0116 0.0362 0.0318 -0.0041 0.0023 -0.0054 AT. 48 O X -0.0063 0.0054 -0.0021 -0.0057 -0.0042 -0.0052 Y 0.0121 -0.0331 0.0147 0.0136 0.0156 -0.0044 Z -0.0116 -0.0362 0.0318 0.0041 0.0023 -0.0054 FREQ(CM**-1) 179.96 181.93 182.21 185.06 191.99 194.22 AT. 1 CA X 0.0000 0.0000 0.0091 -0.0050 0.0000 0.0000 Y 0.0322 -0.0187 0.0000 0.0000 -0.0067 0.0212 Z -0.0225 -0.0223 0.0000 0.0000 0.0003 -0.0178 AT. 2 CA X 0.0000 0.0000 -0.0091 -0.0050 0.0000 0.0000 Y 0.0322 0.0187 0.0000 0.0000 -0.0067 -0.0212 Z 0.0225 -0.0223 0.0000 0.0000 -0.0003 -0.0178 AT. 3 CA X -0.0034 0.0000 0.0000 -0.0034 0.0408 0.0000 Y -0.0019 0.0000 0.0000 -0.0300 0.0202 0.0000 Z 0.0000 -0.0229 -0.0250 0.0000 0.0000 0.0072 AT. 4 CA X 0.0034 0.0000 0.0000 -0.0034 -0.0408 0.0000 Y -0.0019 0.0000 0.0000 0.0300 0.0202 0.0000 Z 0.0000 -0.0229 0.0250 0.0000 0.0000 0.0072 AT. 5 CA X -0.0191 -0.0198 -0.0013 -0.0184 0.0233 0.0106 Y -0.0110 0.0255 0.0204 -0.0016 -0.0168 -0.0070 Z 0.0127 0.0089 -0.0078 -0.0009 0.0162 0.0092 AT. 6 CA X 0.0191 0.0198 -0.0013 -0.0184 -0.0233 -0.0106 Y -0.0110 0.0255 -0.0204 0.0016 -0.0168 -0.0070 Z 0.0127 0.0089 0.0078 0.0009 0.0162 0.0092 AT. 7 CA X 0.0191 -0.0198 0.0013 -0.0184 -0.0233 0.0106 Y -0.0110 -0.0255 0.0204 0.0016 -0.0168 0.0070 Z -0.0127 0.0089 0.0078 -0.0009 -0.0162 0.0092 AT. 8 CA X -0.0191 0.0198 0.0013 -0.0184 0.0233 -0.0106 Y -0.0110 -0.0255 -0.0204 -0.0016 -0.0168 0.0070 Z -0.0127 0.0089 -0.0078 0.0009 -0.0162 0.0092 AT. 9 CA X -0.0267 -0.0024 0.0075 -0.0064 -0.0283 0.0051 Y 0.0057 0.0244 0.0077 0.0177 0.0170 0.0091 Z -0.0214 -0.0044 0.0098 -0.0249 0.0012 -0.0388 AT. 10 CA X 0.0267 0.0024 0.0075 -0.0064 0.0283 -0.0051 Y 0.0057 0.0244 -0.0077 -0.0177 0.0170 0.0091 Z -0.0214 -0.0044 -0.0098 0.0249 0.0012 -0.0388 AT. 11 CA X 0.0267 -0.0024 -0.0075 -0.0064 0.0283 0.0051 Y 0.0057 -0.0244 0.0077 -0.0177 0.0170 -0.0091 Z 0.0214 -0.0044 -0.0098 -0.0249 -0.0012 -0.0388 AT. 12 CA X -0.0267 0.0024 -0.0075 -0.0064 -0.0283 -0.0051 Y 0.0057 -0.0244 -0.0077 0.0177 0.0170 -0.0091 Z 0.0214 -0.0044 0.0098 0.0249 -0.0012 -0.0388 AT. 13 SI X -0.0173 0.0000 0.0000 0.0059 0.0043 0.0000 Y -0.0087 0.0000 0.0000 -0.0107 -0.0055 0.0000 Z 0.0000 0.0137 0.0140 0.0000 0.0000 -0.0069 AT. 14 SI X 0.0173 0.0000 0.0000 0.0059 -0.0043 0.0000 Y -0.0087 0.0000 0.0000 0.0107 -0.0055 0.0000 Z 0.0000 0.0137 -0.0140 0.0000 0.0000 -0.0069 AT. 15 SI X 0.0079 0.0180 0.0164 0.0155 -0.0006 0.0060 Y 0.0056 -0.0046 0.0054 0.0056 -0.0039 0.0028 Z -0.0049 -0.0051 -0.0222 -0.0190 0.0063 0.0183 AT. 16 SI X -0.0079 -0.0180 0.0164 0.0155 0.0006 -0.0060 Y 0.0056 -0.0046 -0.0054 -0.0056 -0.0039 0.0028 Z -0.0049 -0.0051 0.0222 0.0190 0.0063 0.0183 AT. 17 SI X -0.0079 0.0180 -0.0164 0.0155 0.0006 0.0060 Y 0.0056 0.0046 0.0054 -0.0056 -0.0039 -0.0028 Z 0.0049 -0.0051 0.0222 -0.0190 -0.0063 0.0183 AT. 18 SI X 0.0079 -0.0180 -0.0164 0.0155 -0.0006 -0.0060 Y 0.0056 0.0046 -0.0054 0.0056 -0.0039 -0.0028 Z 0.0049 -0.0051 -0.0222 0.0190 -0.0063 0.0183 AT. 19 SI X 0.0000 0.0000 0.0155 -0.0067 0.0000 0.0000 Y -0.0123 0.0086 0.0000 0.0000 0.0047 -0.0018 Z -0.0093 0.0111 0.0000 0.0000 0.0146 0.0071 AT. 20 SI X 0.0000 0.0000 -0.0155 -0.0067 0.0000 0.0000 Y -0.0123 -0.0086 0.0000 0.0000 0.0047 0.0018 Z 0.0093 0.0111 0.0000 0.0000 -0.0146 0.0071 AT. 21 O X -0.0173 -0.0040 0.0060 0.0027 0.0055 -0.0127 Y -0.0002 0.0167 0.0110 -0.0029 -0.0058 0.0206 Z -0.0043 0.0026 0.0099 -0.0073 0.0007 -0.0219 AT. 22 O X 0.0173 0.0040 0.0060 0.0027 -0.0055 0.0127 Y -0.0002 0.0167 -0.0110 0.0029 -0.0058 0.0206 Z -0.0043 0.0026 -0.0099 0.0073 0.0007 -0.0219 AT. 23 O X 0.0173 -0.0040 -0.0060 0.0027 -0.0055 -0.0127 Y -0.0002 -0.0167 0.0110 0.0029 -0.0058 -0.0206 Z 0.0043 0.0026 -0.0099 -0.0073 -0.0007 -0.0219 AT. 24 O X -0.0173 0.0040 -0.0060 0.0027 0.0055 0.0127 Y -0.0002 -0.0167 -0.0110 -0.0029 -0.0058 -0.0206 Z 0.0043 0.0026 0.0099 0.0073 -0.0007 -0.0219 AT. 25 O X -0.0146 0.0000 0.0000 0.0006 -0.0014 0.0000 Y -0.0158 0.0000 0.0000 -0.0052 0.0072 0.0000 Z 0.0000 0.0172 0.0069 0.0000 0.0000 0.0141 AT. 26 O X 0.0146 0.0000 0.0000 0.0006 0.0014 0.0000 Y -0.0158 0.0000 0.0000 0.0052 0.0072 0.0000 Z 0.0000 0.0172 -0.0069 0.0000 0.0000 0.0141 AT. 27 O X -0.0260 0.0000 0.0000 0.0047 0.0192 0.0000 Y -0.0085 0.0000 0.0000 -0.0087 -0.0050 0.0000 Z 0.0000 0.0225 0.0071 0.0000 0.0000 0.0293 AT. 28 O X 0.0260 0.0000 0.0000 0.0047 -0.0192 0.0000 Y -0.0085 0.0000 0.0000 0.0087 -0.0050 0.0000 Z 0.0000 0.0225 -0.0071 0.0000 0.0000 0.0293 AT. 29 O X -0.0037 0.0045 0.0013 0.0222 0.0050 0.0135 Y 0.0037 -0.0041 0.0143 0.0133 -0.0066 0.0002 Z -0.0131 -0.0109 -0.0240 -0.0095 0.0085 0.0206 AT. 30 O X 0.0037 -0.0045 0.0013 0.0222 -0.0050 -0.0135 Y 0.0037 -0.0041 -0.0143 -0.0133 -0.0066 0.0002 Z -0.0131 -0.0109 0.0240 0.0095 0.0085 0.0206 AT. 31 O X 0.0037 0.0045 -0.0013 0.0222 -0.0050 0.0135 Y 0.0037 0.0041 0.0143 -0.0133 -0.0066 -0.0002 Z 0.0131 -0.0109 0.0240 -0.0095 -0.0085 0.0206 AT. 32 O X -0.0037 -0.0045 -0.0013 0.0222 0.0050 -0.0135 Y 0.0037 0.0041 -0.0143 0.0133 -0.0066 -0.0002 Z 0.0131 -0.0109 -0.0240 0.0095 -0.0085 0.0206 AT. 33 O X -0.0127 0.0124 -0.0116 0.0055 -0.0042 0.0025 Y 0.0075 0.0166 -0.0052 0.0143 0.0083 0.0002 Z -0.0084 0.0115 0.0035 -0.0270 -0.0030 0.0035 AT. 34 O X 0.0127 -0.0124 -0.0116 0.0055 0.0042 -0.0025 Y 0.0075 0.0166 0.0052 -0.0143 0.0083 0.0002 Z -0.0084 0.0115 -0.0035 0.0270 -0.0030 0.0035 AT. 35 O X 0.0127 0.0124 0.0116 0.0055 0.0042 0.0025 Y 0.0075 -0.0166 -0.0052 -0.0143 0.0083 -0.0002 Z 0.0084 0.0115 -0.0035 -0.0270 0.0030 0.0035 AT. 36 O X -0.0127 -0.0124 0.0116 0.0055 -0.0042 -0.0025 Y 0.0075 -0.0166 0.0052 0.0143 0.0083 -0.0002 Z 0.0084 0.0115 0.0035 0.0270 0.0030 0.0035 AT. 37 O X 0.0246 0.0268 0.0206 -0.0061 -0.0099 -0.0065 Y 0.0025 0.0088 -0.0118 0.0049 -0.0058 0.0060 Z -0.0185 -0.0159 -0.0203 0.0011 0.0143 0.0210 AT. 38 O X -0.0246 -0.0268 0.0206 -0.0061 0.0099 0.0065 Y 0.0025 0.0088 0.0118 -0.0049 -0.0058 0.0060 Z -0.0185 -0.0159 0.0203 -0.0011 0.0143 0.0210 AT. 39 O X -0.0246 0.0268 -0.0206 -0.0061 0.0099 -0.0065 Y 0.0025 -0.0088 -0.0118 -0.0049 -0.0058 -0.0060 Z 0.0185 -0.0159 0.0203 0.0011 -0.0143 0.0210 AT. 40 O X 0.0246 -0.0268 -0.0206 -0.0061 -0.0099 0.0065 Y 0.0025 -0.0088 0.0118 0.0049 -0.0058 -0.0060 Z 0.0185 -0.0159 -0.0203 -0.0011 -0.0143 0.0210 AT. 41 O X 0.0057 0.0114 0.0185 0.0208 -0.0192 0.0003 Y 0.0060 -0.0056 0.0051 0.0052 -0.0048 0.0022 Z -0.0116 0.0002 -0.0213 -0.0314 0.0021 0.0166 AT. 42 O X -0.0057 -0.0114 0.0185 0.0208 0.0192 -0.0003 Y 0.0060 -0.0056 -0.0051 -0.0052 -0.0048 0.0022 Z -0.0116 0.0002 0.0213 0.0314 0.0021 0.0166 AT. 43 O X -0.0057 0.0114 -0.0185 0.0208 0.0192 0.0003 Y 0.0060 0.0056 0.0051 -0.0052 -0.0048 -0.0022 Z 0.0116 0.0002 0.0213 -0.0314 -0.0021 0.0166 AT. 44 O X 0.0057 -0.0114 -0.0185 0.0208 -0.0192 -0.0003 Y 0.0060 0.0056 -0.0051 0.0052 -0.0048 -0.0022 Z 0.0116 0.0002 -0.0213 0.0314 -0.0021 0.0166 AT. 45 O X 0.0015 0.0032 0.0144 -0.0023 -0.0059 -0.0144 Y -0.0237 -0.0052 -0.0356 0.0239 0.0040 -0.0032 Z 0.0039 0.0249 0.0378 -0.0223 0.0080 -0.0068 AT. 46 O X -0.0015 -0.0032 0.0144 -0.0023 0.0059 0.0144 Y -0.0237 -0.0052 0.0356 -0.0239 0.0040 -0.0032 Z 0.0039 0.0249 -0.0378 0.0223 0.0080 -0.0068 AT. 47 O X -0.0015 0.0032 -0.0144 -0.0023 0.0059 -0.0144 Y -0.0237 0.0052 -0.0356 -0.0239 0.0040 0.0032 Z -0.0039 0.0249 -0.0378 -0.0223 -0.0080 -0.0068 AT. 48 O X 0.0015 -0.0032 -0.0144 -0.0023 -0.0059 0.0144 Y -0.0237 0.0052 0.0356 0.0239 0.0040 0.0032 Z -0.0039 0.0249 0.0378 0.0223 -0.0080 -0.0068 FREQ(CM**-1) 199.83 200.42 203.16 207.64 207.88 208.58 AT. 1 CA X 0.0085 0.0247 0.0000 0.0000 0.0104 0.0000 Y 0.0000 0.0000 0.0052 0.0017 0.0000 -0.0082 Z 0.0000 0.0000 -0.0048 -0.0093 0.0000 -0.0075 AT. 2 CA X -0.0085 0.0247 0.0000 0.0000 0.0104 0.0000 Y 0.0000 0.0000 -0.0052 0.0017 0.0000 0.0082 Z 0.0000 0.0000 -0.0048 0.0093 0.0000 -0.0075 AT. 3 CA X 0.0000 0.0300 0.0000 -0.0095 -0.0037 0.0000 Y 0.0000 0.0341 0.0000 0.0407 -0.0248 0.0000 Z 0.0336 0.0000 -0.0179 0.0000 0.0000 0.0610 AT. 4 CA X 0.0000 0.0300 0.0000 0.0095 -0.0037 0.0000 Y 0.0000 -0.0341 0.0000 0.0407 0.0248 0.0000 Z -0.0336 0.0000 -0.0179 0.0000 0.0000 0.0610 AT. 5 CA X 0.0086 -0.0204 -0.0294 0.0133 0.0012 -0.0162 Y -0.0200 -0.0065 -0.0130 -0.0213 0.0053 0.0080 Z 0.0172 0.0065 -0.0005 -0.0109 -0.0052 -0.0101 AT. 6 CA X 0.0086 -0.0204 0.0294 -0.0133 0.0012 0.0162 Y 0.0200 0.0065 -0.0130 -0.0213 -0.0053 0.0080 Z -0.0172 -0.0065 -0.0005 -0.0109 0.0052 -0.0101 AT. 7 CA X -0.0086 -0.0204 -0.0294 -0.0133 0.0012 -0.0162 Y -0.0200 0.0065 0.0130 -0.0213 -0.0053 -0.0080 Z -0.0172 0.0065 -0.0005 0.0109 -0.0052 -0.0101 AT. 8 CA X -0.0086 -0.0204 0.0294 0.0133 0.0012 0.0162 Y 0.0200 -0.0065 0.0130 -0.0213 0.0053 -0.0080 Z 0.0172 -0.0065 -0.0005 0.0109 0.0052 -0.0101 AT. 9 CA X 0.0030 -0.0226 0.0056 0.0107 -0.0149 0.0007 Y 0.0126 0.0023 0.0000 0.0112 0.0277 -0.0010 Z -0.0029 -0.0050 0.0085 0.0113 0.0029 -0.0021 AT. 10 CA X 0.0030 -0.0226 -0.0056 -0.0107 -0.0149 -0.0007 Y -0.0126 -0.0023 0.0000 0.0112 -0.0277 -0.0010 Z 0.0029 0.0050 0.0085 0.0113 -0.0029 -0.0021 AT. 11 CA X -0.0030 -0.0226 0.0056 -0.0107 -0.0149 0.0007 Y 0.0126 -0.0023 0.0000 0.0112 -0.0277 0.0010 Z 0.0029 -0.0050 0.0085 -0.0113 0.0029 -0.0021 AT. 12 CA X -0.0030 -0.0226 -0.0056 0.0107 -0.0149 -0.0007 Y -0.0126 0.0023 0.0000 0.0112 0.0277 0.0010 Z -0.0029 0.0050 0.0085 -0.0113 -0.0029 -0.0021 AT. 13 SI X 0.0000 0.0107 0.0000 -0.0170 0.0166 0.0000 Y 0.0000 -0.0103 0.0000 -0.0119 -0.0031 0.0000 Z -0.0129 0.0000 -0.0277 0.0000 0.0000 0.0006 AT. 14 SI X 0.0000 0.0107 0.0000 0.0170 0.0166 0.0000 Y 0.0000 0.0103 0.0000 -0.0119 0.0031 0.0000 Z 0.0129 0.0000 -0.0277 0.0000 0.0000 0.0006 AT. 15 SI X 0.0232 -0.0032 0.0134 0.0052 -0.0116 0.0056 Y -0.0019 -0.0126 0.0033 -0.0069 0.0175 0.0034 Z -0.0076 -0.0098 0.0050 -0.0129 0.0023 -0.0069 AT. 16 SI X 0.0232 -0.0032 -0.0134 -0.0052 -0.0116 -0.0056 Y 0.0019 0.0126 0.0033 -0.0069 -0.0175 0.0034 Z 0.0076 0.0098 0.0050 -0.0129 -0.0023 -0.0069 AT. 17 SI X -0.0232 -0.0032 0.0134 -0.0052 -0.0116 0.0056 Y -0.0019 0.0126 -0.0033 -0.0069 -0.0175 -0.0034 Z 0.0076 -0.0098 0.0050 0.0129 0.0023 -0.0069 AT. 18 SI X -0.0232 -0.0032 -0.0134 0.0052 -0.0116 -0.0056 Y 0.0019 -0.0126 -0.0033 -0.0069 0.0175 -0.0034 Z -0.0076 0.0098 0.0050 0.0129 -0.0023 -0.0069 AT. 19 SI X 0.0133 0.0136 0.0000 0.0000 0.0149 0.0000 Y 0.0000 0.0000 -0.0031 0.0156 0.0000 -0.0101 Z 0.0000 0.0000 0.0254 -0.0065 0.0000 0.0026 AT. 20 SI X -0.0133 0.0136 0.0000 0.0000 0.0149 0.0000 Y 0.0000 0.0000 0.0031 0.0156 0.0000 0.0101 Z 0.0000 0.0000 0.0254 0.0065 0.0000 0.0026 AT. 21 O X 0.0222 0.0066 -0.0072 -0.0012 0.0139 -0.0090 Y -0.0002 -0.0094 -0.0211 -0.0036 -0.0034 0.0033 Z 0.0004 -0.0015 -0.0193 0.0022 -0.0007 -0.0032 AT. 22 O X 0.0222 0.0066 0.0072 0.0012 0.0139 0.0090 Y 0.0002 0.0094 -0.0211 -0.0036 0.0034 0.0033 Z -0.0004 0.0015 -0.0193 0.0022 0.0007 -0.0032 AT. 23 O X -0.0222 0.0066 -0.0072 0.0012 0.0139 -0.0090 Y -0.0002 0.0094 0.0211 -0.0036 0.0034 -0.0033 Z -0.0004 -0.0015 -0.0193 -0.0022 -0.0007 -0.0032 AT. 24 O X -0.0222 0.0066 0.0072 -0.0012 0.0139 0.0090 Y 0.0002 -0.0094 0.0211 -0.0036 -0.0034 -0.0033 Z 0.0004 0.0015 -0.0193 -0.0022 0.0007 -0.0032 AT. 25 O X 0.0000 0.0109 0.0000 -0.0068 0.0112 0.0000 Y 0.0000 -0.0183 0.0000 -0.0229 0.0063 0.0000 Z -0.0292 0.0000 -0.0071 0.0000 0.0000 0.0147 AT. 26 O X 0.0000 0.0109 0.0000 0.0068 0.0112 0.0000 Y 0.0000 0.0183 0.0000 -0.0229 -0.0063 0.0000 Z 0.0292 0.0000 -0.0071 0.0000 0.0000 0.0147 AT. 27 O X 0.0000 -0.0058 0.0000 -0.0163 0.0143 0.0000 Y 0.0000 -0.0122 0.0000 -0.0125 -0.0017 0.0000 Z -0.0066 0.0000 -0.0444 0.0000 0.0000 0.0114 AT. 28 O X 0.0000 -0.0058 0.0000 0.0163 0.0143 0.0000 Y 0.0000 0.0122 0.0000 -0.0125 0.0017 0.0000 Z 0.0066 0.0000 -0.0444 0.0000 0.0000 0.0114 AT. 29 O X 0.0290 0.0022 0.0311 -0.0105 -0.0257 0.0127 Y 0.0128 -0.0091 -0.0020 0.0100 0.0170 0.0243 Z 0.0040 -0.0041 0.0136 -0.0108 -0.0079 0.0084 AT. 30 O X 0.0290 0.0022 -0.0311 0.0105 -0.0257 -0.0127 Y -0.0128 0.0091 -0.0020 0.0100 -0.0170 0.0243 Z -0.0040 0.0041 0.0136 -0.0108 0.0079 0.0084 AT. 31 O X -0.0290 0.0022 0.0311 0.0105 -0.0257 0.0127 Y 0.0128 0.0091 0.0020 0.0100 -0.0170 -0.0243 Z -0.0040 -0.0041 0.0136 0.0108 -0.0079 0.0084 AT. 32 O X -0.0290 0.0022 -0.0311 -0.0105 -0.0257 -0.0127 Y -0.0128 -0.0091 0.0020 0.0100 0.0170 -0.0243 Z 0.0040 0.0041 0.0136 0.0108 0.0079 0.0084 AT. 33 O X -0.0148 -0.0044 0.0108 0.0028 -0.0076 0.0023 Y -0.0142 0.0151 -0.0074 -0.0253 -0.0205 0.0037 Z 0.0167 -0.0174 -0.0105 0.0029 0.0241 -0.0122 AT. 34 O X -0.0148 -0.0044 -0.0108 -0.0028 -0.0076 -0.0023 Y 0.0142 -0.0151 -0.0074 -0.0253 0.0205 0.0037 Z -0.0167 0.0174 -0.0105 0.0029 -0.0241 -0.0122 AT. 35 O X 0.0148 -0.0044 0.0108 -0.0028 -0.0076 0.0023 Y -0.0142 -0.0151 0.0074 -0.0253 0.0205 -0.0037 Z -0.0167 -0.0174 -0.0105 -0.0029 0.0241 -0.0122 AT. 36 O X 0.0148 -0.0044 -0.0108 0.0028 -0.0076 -0.0023 Y 0.0142 0.0151 0.0074 -0.0253 -0.0205 -0.0037 Z 0.0167 0.0174 -0.0105 -0.0029 -0.0241 -0.0122 AT. 37 O X 0.0070 0.0040 -0.0044 0.0069 0.0163 -0.0016 Y -0.0018 -0.0164 -0.0061 0.0079 -0.0018 -0.0122 Z 0.0028 -0.0111 0.0235 -0.0187 -0.0078 0.0017 AT. 38 O X 0.0070 0.0040 0.0044 -0.0069 0.0163 0.0016 Y 0.0018 0.0164 -0.0061 0.0079 0.0018 -0.0122 Z -0.0028 0.0111 0.0235 -0.0187 0.0078 0.0017 AT. 39 O X -0.0070 0.0040 -0.0044 -0.0069 0.0163 -0.0016 Y -0.0018 0.0164 0.0061 0.0079 0.0018 0.0122 Z -0.0028 -0.0111 0.0235 0.0187 -0.0078 0.0017 AT. 40 O X -0.0070 0.0040 0.0044 0.0069 0.0163 0.0016 Y 0.0018 -0.0164 0.0061 0.0079 -0.0018 0.0122 Z 0.0028 0.0111 0.0235 0.0187 0.0078 0.0017 AT. 41 O X 0.0217 0.0002 -0.0073 0.0206 -0.0046 0.0102 Y -0.0024 -0.0135 0.0011 -0.0055 0.0172 0.0034 Z -0.0283 0.0004 0.0031 -0.0142 -0.0118 -0.0358 AT. 42 O X 0.0217 0.0002 0.0073 -0.0206 -0.0046 -0.0102 Y 0.0024 0.0135 0.0011 -0.0055 -0.0172 0.0034 Z 0.0283 -0.0004 0.0031 -0.0142 0.0118 -0.0358 AT. 43 O X -0.0217 0.0002 -0.0073 -0.0206 -0.0046 0.0102 Y -0.0024 0.0135 -0.0011 -0.0055 -0.0172 -0.0034 Z 0.0283 0.0004 0.0031 0.0142 -0.0118 -0.0358 AT. 44 O X -0.0217 0.0002 0.0073 0.0206 -0.0046 -0.0102 Y 0.0024 -0.0135 -0.0011 -0.0055 0.0172 -0.0034 Z -0.0283 -0.0004 0.0031 0.0142 0.0118 -0.0358 AT. 45 O X 0.0102 0.0123 -0.0063 0.0095 0.0139 0.0013 Y 0.0070 -0.0203 -0.0028 0.0149 -0.0198 -0.0081 Z -0.0080 0.0188 0.0171 0.0037 0.0212 0.0010 AT. 46 O X 0.0102 0.0123 0.0063 -0.0095 0.0139 -0.0013 Y -0.0070 0.0203 -0.0028 0.0149 0.0198 -0.0081 Z 0.0080 -0.0188 0.0171 0.0037 -0.0212 0.0010 AT. 47 O X -0.0102 0.0123 -0.0063 -0.0095 0.0139 0.0013 Y 0.0070 0.0203 0.0028 0.0149 0.0198 0.0081 Z 0.0080 0.0188 0.0171 -0.0037 0.0212 0.0010 AT. 48 O X -0.0102 0.0123 0.0063 0.0095 0.0139 -0.0013 Y -0.0070 -0.0203 0.0028 0.0149 -0.0198 0.0081 Z -0.0080 -0.0188 0.0171 -0.0037 -0.0212 0.0010 FREQ(CM**-1) 220.85 221.77 224.14 231.92 234.34 241.60 AT. 1 CA X -0.0101 0.0176 0.0000 -0.0143 0.0000 0.0158 Y 0.0000 0.0000 -0.0001 0.0000 -0.0037 0.0000 Z 0.0000 0.0000 -0.0125 0.0000 -0.0163 0.0000 AT. 2 CA X 0.0101 0.0176 0.0000 -0.0143 0.0000 -0.0158 Y 0.0000 0.0000 -0.0001 0.0000 0.0037 0.0000 Z 0.0000 0.0000 0.0125 0.0000 -0.0163 0.0000 AT. 3 CA X 0.0000 0.0146 0.0080 -0.0034 0.0000 0.0000 Y 0.0000 -0.0087 0.0032 0.0109 0.0000 0.0000 Z 0.0250 0.0000 0.0000 0.0000 -0.0106 -0.0299 AT. 4 CA X 0.0000 0.0146 -0.0080 -0.0034 0.0000 0.0000 Y 0.0000 0.0087 0.0032 -0.0109 0.0000 0.0000 Z -0.0250 0.0000 0.0000 0.0000 -0.0106 0.0299 AT. 5 CA X -0.0166 0.0216 -0.0019 -0.0182 0.0166 0.0096 Y -0.0006 0.0067 0.0048 0.0081 -0.0223 0.0021 Z 0.0035 -0.0173 0.0010 -0.0024 0.0018 -0.0029 AT. 6 CA X -0.0166 0.0216 0.0019 -0.0182 -0.0166 0.0096 Y 0.0006 -0.0067 0.0048 -0.0081 -0.0223 -0.0021 Z -0.0035 0.0173 0.0010 0.0024 0.0018 0.0029 AT. 7 CA X 0.0166 0.0216 0.0019 -0.0182 0.0166 -0.0096 Y -0.0006 -0.0067 0.0048 -0.0081 0.0223 0.0021 Z -0.0035 -0.0173 -0.0010 -0.0024 0.0018 0.0029 AT. 8 CA X 0.0166 0.0216 -0.0019 -0.0182 -0.0166 -0.0096 Y 0.0006 0.0067 0.0048 0.0081 0.0223 -0.0021 Z 0.0035 0.0173 -0.0010 0.0024 0.0018 -0.0029 AT. 9 CA X 0.0331 -0.0143 -0.0066 0.0055 -0.0306 0.0144 Y -0.0152 0.0215 -0.0138 0.0171 0.0088 -0.0205 Z -0.0180 0.0114 0.0348 0.0384 0.0066 -0.0076 AT. 10 CA X 0.0331 -0.0143 0.0066 0.0055 0.0306 0.0144 Y 0.0152 -0.0215 -0.0138 -0.0171 0.0088 0.0205 Z 0.0180 -0.0114 0.0348 -0.0384 0.0066 0.0076 AT. 11 CA X -0.0331 -0.0143 0.0066 0.0055 -0.0306 -0.0144 Y -0.0152 -0.0215 -0.0138 -0.0171 -0.0088 -0.0205 Z 0.0180 0.0114 -0.0348 0.0384 0.0066 0.0076 AT. 12 CA X -0.0331 -0.0143 -0.0066 0.0055 0.0306 -0.0144 Y 0.0152 0.0215 -0.0138 0.0171 -0.0088 0.0205 Z -0.0180 -0.0114 -0.0348 -0.0384 0.0066 -0.0076 AT. 13 SI X 0.0000 -0.0244 0.0018 0.0037 0.0000 0.0000 Y 0.0000 -0.0119 0.0009 0.0019 0.0000 0.0000 Z -0.0014 0.0000 0.0000 0.0000 0.0183 0.0134 AT. 14 SI X 0.0000 -0.0244 -0.0018 0.0037 0.0000 0.0000 Y 0.0000 0.0119 0.0009 -0.0019 0.0000 0.0000 Z 0.0014 0.0000 0.0000 0.0000 0.0183 -0.0134 AT. 15 SI X -0.0051 -0.0021 -0.0104 0.0094 0.0027 0.0068 Y 0.0024 -0.0062 0.0083 0.0028 0.0024 -0.0003 Z 0.0039 0.0073 -0.0030 -0.0058 -0.0107 -0.0038 AT. 16 SI X -0.0051 -0.0021 0.0104 0.0094 -0.0027 0.0068 Y -0.0024 0.0062 0.0083 -0.0028 0.0024 0.0003 Z -0.0039 -0.0073 -0.0030 0.0058 -0.0107 0.0038 AT. 17 SI X 0.0051 -0.0021 0.0104 0.0094 0.0027 -0.0068 Y 0.0024 0.0062 0.0083 -0.0028 -0.0024 -0.0003 Z -0.0039 0.0073 0.0030 -0.0058 -0.0107 0.0038 AT. 18 SI X 0.0051 -0.0021 -0.0104 0.0094 -0.0027 -0.0068 Y -0.0024 -0.0062 0.0083 0.0028 -0.0024 0.0003 Z 0.0039 -0.0073 0.0030 0.0058 -0.0107 -0.0038 AT. 19 SI X 0.0030 0.0042 0.0000 -0.0137 0.0000 0.0148 Y 0.0000 0.0000 -0.0114 0.0000 -0.0097 0.0000 Z 0.0000 0.0000 0.0014 0.0000 0.0083 0.0000 AT. 20 SI X -0.0030 0.0042 0.0000 -0.0137 0.0000 -0.0148 Y 0.0000 0.0000 -0.0114 0.0000 0.0097 0.0000 Z 0.0000 0.0000 -0.0014 0.0000 0.0083 0.0000 AT. 21 O X -0.0166 -0.0177 -0.0020 0.0009 -0.0107 0.0212 Y 0.0144 -0.0041 -0.0134 -0.0076 0.0019 0.0080 Z -0.0145 -0.0013 0.0062 0.0041 0.0091 0.0178 AT. 22 O X -0.0166 -0.0177 0.0020 0.0009 0.0107 0.0212 Y -0.0144 0.0041 -0.0134 0.0076 0.0019 -0.0080 Z 0.0145 0.0013 0.0062 -0.0041 0.0091 -0.0178 AT. 23 O X 0.0166 -0.0177 0.0020 0.0009 -0.0107 -0.0212 Y 0.0144 0.0041 -0.0134 0.0076 -0.0019 0.0080 Z 0.0145 -0.0013 -0.0062 0.0041 0.0091 -0.0178 AT. 24 O X 0.0166 -0.0177 -0.0020 0.0009 0.0107 -0.0212 Y -0.0144 -0.0041 -0.0134 -0.0076 -0.0019 -0.0080 Z -0.0145 0.0013 -0.0062 -0.0041 0.0091 0.0178 AT. 25 O X 0.0000 -0.0169 -0.0023 0.0016 0.0000 0.0000 Y 0.0000 -0.0237 0.0156 0.0080 0.0000 0.0000 Z 0.0170 0.0000 0.0000 0.0000 0.0226 -0.0089 AT. 26 O X 0.0000 -0.0169 0.0023 0.0016 0.0000 0.0000 Y 0.0000 0.0237 0.0156 -0.0080 0.0000 0.0000 Z -0.0170 0.0000 0.0000 0.0000 0.0226 0.0089 AT. 27 O X 0.0000 -0.0255 0.0305 0.0258 0.0000 0.0000 Y 0.0000 -0.0132 -0.0008 0.0009 0.0000 0.0000 Z 0.0345 0.0000 0.0000 0.0000 0.0038 0.0190 AT. 28 O X 0.0000 -0.0255 -0.0305 0.0258 0.0000 0.0000 Y 0.0000 0.0132 -0.0008 -0.0009 0.0000 0.0000 Z -0.0345 0.0000 0.0000 0.0000 0.0038 -0.0190 AT. 29 O X -0.0140 0.0032 -0.0297 0.0266 0.0147 0.0019 Y 0.0130 -0.0101 0.0118 0.0051 0.0075 -0.0030 Z 0.0011 0.0075 -0.0128 0.0085 -0.0002 -0.0090 AT. 30 O X -0.0140 0.0032 0.0297 0.0266 -0.0147 0.0019 Y -0.0130 0.0101 0.0118 -0.0051 0.0075 0.0030 Z -0.0011 -0.0075 -0.0128 -0.0085 -0.0002 0.0090 AT. 31 O X 0.0140 0.0032 0.0297 0.0266 0.0147 -0.0019 Y 0.0130 0.0101 0.0118 -0.0051 -0.0075 -0.0030 Z -0.0011 0.0075 0.0128 0.0085 -0.0002 0.0090 AT. 32 O X 0.0140 0.0032 -0.0297 0.0266 -0.0147 -0.0019 Y -0.0130 -0.0101 0.0118 0.0051 -0.0075 0.0030 Z 0.0011 -0.0075 0.0128 -0.0085 -0.0002 -0.0090 AT. 33 O X 0.0059 -0.0059 0.0045 0.0056 -0.0024 -0.0013 Y -0.0033 0.0140 0.0135 0.0034 0.0070 -0.0022 Z -0.0142 -0.0115 -0.0214 -0.0097 -0.0274 0.0092 AT. 34 O X 0.0059 -0.0059 -0.0045 0.0056 0.0024 -0.0013 Y 0.0033 -0.0140 0.0135 -0.0034 0.0070 0.0022 Z 0.0142 0.0115 -0.0214 0.0097 -0.0274 -0.0092 AT. 35 O X -0.0059 -0.0059 -0.0045 0.0056 -0.0024 0.0013 Y -0.0033 -0.0140 0.0135 -0.0034 -0.0070 -0.0022 Z 0.0142 -0.0115 0.0214 -0.0097 -0.0274 -0.0092 AT. 36 O X -0.0059 -0.0059 0.0045 0.0056 0.0024 0.0013 Y 0.0033 0.0140 0.0135 0.0034 -0.0070 0.0022 Z -0.0142 0.0115 0.0214 0.0097 -0.0274 0.0092 AT. 37 O X 0.0084 -0.0060 0.0211 -0.0064 -0.0060 0.0108 Y 0.0002 0.0031 -0.0032 0.0052 -0.0141 0.0020 Z -0.0040 0.0103 -0.0174 0.0058 0.0045 -0.0003 AT. 38 O X 0.0084 -0.0060 -0.0211 -0.0064 0.0060 0.0108 Y -0.0002 -0.0031 -0.0032 -0.0052 -0.0141 -0.0020 Z 0.0040 -0.0103 -0.0174 -0.0058 0.0045 0.0003 AT. 39 O X -0.0084 -0.0060 -0.0211 -0.0064 -0.0060 -0.0108 Y 0.0002 -0.0031 -0.0032 -0.0052 0.0141 0.0020 Z 0.0040 0.0103 0.0174 0.0058 0.0045 0.0003 AT. 40 O X -0.0084 -0.0060 0.0211 -0.0064 0.0060 -0.0108 Y -0.0002 0.0031 -0.0032 0.0052 0.0141 -0.0020 Z -0.0040 -0.0103 0.0174 -0.0058 0.0045 -0.0003 AT. 41 O X 0.0175 0.0024 -0.0095 0.0046 0.0100 -0.0081 Y 0.0027 -0.0074 0.0092 0.0031 0.0018 -0.0014 Z -0.0141 0.0162 -0.0040 0.0034 -0.0056 0.0010 AT. 42 O X 0.0175 0.0024 0.0095 0.0046 -0.0100 -0.0081 Y -0.0027 0.0074 0.0092 -0.0031 0.0018 0.0014 Z 0.0141 -0.0162 -0.0040 -0.0034 -0.0056 -0.0010 AT. 43 O X -0.0175 0.0024 0.0095 0.0046 0.0100 0.0081 Y 0.0027 0.0074 0.0092 -0.0031 -0.0018 -0.0014 Z 0.0141 0.0162 0.0040 0.0034 -0.0056 -0.0010 AT. 44 O X -0.0175 0.0024 -0.0095 0.0046 -0.0100 0.0081 Y -0.0027 -0.0074 0.0092 0.0031 -0.0018 0.0014 Z -0.0141 -0.0162 0.0040 -0.0034 -0.0056 0.0010 AT. 45 O X 0.0029 0.0080 0.0103 0.0007 0.0043 0.0128 Y -0.0048 0.0207 -0.0118 -0.0003 -0.0117 0.0313 Z 0.0017 -0.0149 0.0114 0.0162 0.0144 -0.0370 AT. 46 O X 0.0029 0.0080 -0.0103 0.0007 -0.0043 0.0128 Y 0.0048 -0.0207 -0.0118 0.0003 -0.0117 -0.0313 Z -0.0017 0.0149 0.0114 -0.0162 0.0144 0.0370 AT. 47 O X -0.0029 0.0080 -0.0103 0.0007 0.0043 -0.0128 Y -0.0048 -0.0207 -0.0118 0.0003 0.0117 0.0313 Z -0.0017 -0.0149 -0.0114 0.0162 0.0144 0.0370 AT. 48 O X -0.0029 0.0080 0.0103 0.0007 -0.0043 -0.0128 Y 0.0048 0.0207 -0.0118 -0.0003 0.0117 -0.0313 Z 0.0017 0.0149 -0.0114 -0.0162 0.0144 -0.0370 FREQ(CM**-1) 244.17 246.05 246.17 247.54 252.51 253.67 AT. 1 CA X 0.0000 0.0157 0.0000 0.0266 -0.0421 -0.0137 Y -0.0006 0.0000 0.0034 0.0000 0.0000 0.0000 Z -0.0077 0.0000 -0.0027 0.0000 0.0000 0.0000 AT. 2 CA X 0.0000 0.0157 0.0000 -0.0266 -0.0421 0.0137 Y -0.0006 0.0000 0.0034 0.0000 0.0000 0.0000 Z 0.0077 0.0000 0.0027 0.0000 0.0000 0.0000 AT. 3 CA X 0.0129 -0.0355 -0.0381 0.0000 0.0083 0.0000 Y 0.0242 0.0004 0.0016 0.0000 -0.0114 0.0000 Z 0.0000 0.0000 0.0000 -0.0149 0.0000 -0.0188 AT. 4 CA X -0.0129 -0.0355 0.0381 0.0000 0.0083 0.0000 Y 0.0242 -0.0004 0.0016 0.0000 0.0114 0.0000 Z 0.0000 0.0000 0.0000 0.0149 0.0000 0.0188 AT. 5 CA X -0.0130 0.0119 -0.0074 -0.0074 0.0117 -0.0026 Y -0.0127 -0.0194 -0.0131 -0.0141 -0.0102 -0.0162 Z 0.0070 0.0057 0.0177 -0.0016 0.0206 0.0081 AT. 6 CA X 0.0130 0.0119 0.0074 -0.0074 0.0117 -0.0026 Y -0.0127 0.0194 -0.0131 0.0141 0.0102 0.0162 Z 0.0070 -0.0057 0.0177 0.0016 -0.0206 -0.0081 AT. 7 CA X 0.0130 0.0119 0.0074 0.0074 0.0117 0.0026 Y -0.0127 0.0194 -0.0131 -0.0141 0.0102 -0.0162 Z -0.0070 0.0057 -0.0177 0.0016 0.0206 -0.0081 AT. 8 CA X -0.0130 0.0119 -0.0074 0.0074 0.0117 0.0026 Y -0.0127 -0.0194 -0.0131 0.0141 -0.0102 0.0162 Z -0.0070 -0.0057 -0.0177 -0.0016 -0.0206 0.0081 AT. 9 CA X 0.0196 -0.0039 0.0040 0.0036 -0.0143 0.0233 Y -0.0102 0.0101 0.0119 -0.0064 0.0059 0.0300 Z -0.0149 -0.0104 0.0029 0.0075 0.0006 0.0072 AT. 10 CA X -0.0196 -0.0039 -0.0040 0.0036 -0.0143 0.0233 Y -0.0102 -0.0101 0.0119 0.0064 -0.0059 -0.0300 Z -0.0149 0.0104 0.0029 -0.0075 -0.0006 -0.0072 AT. 11 CA X -0.0196 -0.0039 -0.0040 -0.0036 -0.0143 -0.0233 Y -0.0102 -0.0101 0.0119 -0.0064 -0.0059 0.0300 Z 0.0149 -0.0104 -0.0029 -0.0075 0.0006 -0.0072 AT. 12 CA X 0.0196 -0.0039 0.0040 -0.0036 -0.0143 -0.0233 Y -0.0102 0.0101 0.0119 0.0064 0.0059 -0.0300 Z 0.0149 0.0104 -0.0029 0.0075 -0.0006 0.0072 AT. 13 SI X 0.0265 0.0022 0.0175 0.0000 -0.0125 0.0000 Y -0.0099 0.0015 0.0042 0.0000 0.0039 0.0000 Z 0.0000 0.0000 0.0000 -0.0231 0.0000 0.0021 AT. 14 SI X -0.0265 0.0022 -0.0175 0.0000 -0.0125 0.0000 Y -0.0099 -0.0015 0.0042 0.0000 -0.0039 0.0000 Z 0.0000 0.0000 0.0000 0.0231 0.0000 -0.0021 AT. 15 SI X 0.0043 -0.0031 -0.0121 -0.0145 0.0124 -0.0093 Y 0.0069 0.0005 0.0003 0.0097 -0.0039 -0.0011 Z 0.0159 0.0047 0.0043 -0.0087 0.0021 0.0036 AT. 16 SI X -0.0043 -0.0031 0.0121 -0.0145 0.0124 -0.0093 Y 0.0069 -0.0005 0.0003 -0.0097 0.0039 0.0011 Z 0.0159 -0.0047 0.0043 0.0087 -0.0021 -0.0036 AT. 17 SI X -0.0043 -0.0031 0.0121 0.0145 0.0124 0.0093 Y 0.0069 -0.0005 0.0003 0.0097 0.0039 -0.0011 Z -0.0159 0.0047 -0.0043 0.0087 0.0021 -0.0036 AT. 18 SI X 0.0043 -0.0031 -0.0121 0.0145 0.0124 0.0093 Y 0.0069 0.0005 0.0003 -0.0097 -0.0039 0.0011 Z -0.0159 -0.0047 -0.0043 -0.0087 -0.0021 0.0036 AT. 19 SI X 0.0000 -0.0018 0.0000 -0.0111 0.0036 -0.0098 Y 0.0036 0.0000 -0.0096 0.0000 0.0000 0.0000 Z 0.0004 0.0000 0.0174 0.0000 0.0000 0.0000 AT. 20 SI X 0.0000 -0.0018 0.0000 0.0111 0.0036 0.0098 Y 0.0036 0.0000 -0.0096 0.0000 0.0000 0.0000 Z -0.0004 0.0000 -0.0174 0.0000 0.0000 0.0000 AT. 21 O X 0.0158 -0.0065 0.0103 0.0107 -0.0087 0.0204 Y -0.0141 0.0006 0.0064 -0.0164 0.0093 0.0107 Z -0.0055 -0.0050 -0.0003 -0.0074 0.0023 0.0098 AT. 22 O X -0.0158 -0.0065 -0.0103 0.0107 -0.0087 0.0204 Y -0.0141 -0.0006 0.0064 0.0164 -0.0093 -0.0107 Z -0.0055 0.0050 -0.0003 0.0074 -0.0023 -0.0098 AT. 23 O X -0.0158 -0.0065 -0.0103 -0.0107 -0.0087 -0.0204 Y -0.0141 -0.0006 0.0064 -0.0164 -0.0093 0.0107 Z 0.0055 -0.0050 0.0003 0.0074 0.0023 -0.0098 AT. 24 O X 0.0158 -0.0065 0.0103 -0.0107 -0.0087 -0.0204 Y -0.0141 0.0006 0.0064 0.0164 0.0093 -0.0107 Z 0.0055 0.0050 0.0003 -0.0074 -0.0023 0.0098 AT. 25 O X 0.0129 -0.0017 0.0167 0.0000 -0.0108 0.0000 Y 0.0097 0.0192 0.0050 0.0000 0.0033 0.0000 Z 0.0000 0.0000 0.0000 -0.0161 0.0000 -0.0180 AT. 26 O X -0.0129 -0.0017 -0.0167 0.0000 -0.0108 0.0000 Y 0.0097 -0.0192 0.0050 0.0000 -0.0033 0.0000 Z 0.0000 0.0000 0.0000 0.0161 0.0000 0.0180 AT. 27 O X 0.0300 0.0460 0.0022 0.0000 -0.0173 0.0000 Y -0.0097 0.0041 0.0046 0.0000 0.0044 0.0000 Z 0.0000 0.0000 0.0000 -0.0377 0.0000 0.0159 AT. 28 O X -0.0300 0.0460 -0.0022 0.0000 -0.0173 0.0000 Y -0.0097 -0.0041 0.0046 0.0000 -0.0044 0.0000 Z 0.0000 0.0000 0.0000 0.0377 0.0000 -0.0159 AT. 29 O X 0.0010 0.0175 -0.0124 -0.0241 0.0038 -0.0132 Y 0.0048 -0.0120 0.0148 0.0252 -0.0022 -0.0055 Z 0.0073 0.0091 0.0087 -0.0075 -0.0002 -0.0015 AT. 30 O X -0.0010 0.0175 0.0124 -0.0241 0.0038 -0.0132 Y 0.0048 0.0120 0.0148 -0.0252 0.0022 0.0055 Z 0.0073 -0.0091 0.0087 0.0075 0.0002 0.0015 AT. 31 O X -0.0010 0.0175 0.0124 0.0241 0.0038 0.0132 Y 0.0048 0.0120 0.0148 0.0252 0.0022 -0.0055 Z -0.0073 0.0091 -0.0087 0.0075 -0.0002 0.0015 AT. 32 O X 0.0010 0.0175 -0.0124 0.0241 0.0038 0.0132 Y 0.0048 -0.0120 0.0148 -0.0252 -0.0022 0.0055 Z -0.0073 -0.0091 -0.0087 -0.0075 0.0002 -0.0015 AT. 33 O X -0.0039 -0.0056 0.0103 0.0158 0.0077 0.0092 Y 0.0047 0.0003 0.0034 0.0029 0.0149 -0.0001 Z -0.0242 -0.0278 -0.0008 -0.0117 0.0069 -0.0040 AT. 34 O X 0.0039 -0.0056 -0.0103 0.0158 0.0077 0.0092 Y 0.0047 -0.0003 0.0034 -0.0029 -0.0149 0.0001 Z -0.0242 0.0278 -0.0008 0.0117 -0.0069 0.0040 AT. 35 O X 0.0039 -0.0056 -0.0103 -0.0158 0.0077 -0.0092 Y 0.0047 -0.0003 0.0034 0.0029 -0.0149 -0.0001 Z 0.0242 -0.0278 0.0008 0.0117 0.0069 0.0040 AT. 36 O X -0.0039 -0.0056 0.0103 -0.0158 0.0077 -0.0092 Y 0.0047 0.0003 0.0034 -0.0029 0.0149 0.0001 Z 0.0242 0.0278 0.0008 -0.0117 -0.0069 -0.0040 AT. 37 O X 0.0125 -0.0112 -0.0165 -0.0114 0.0148 0.0007 Y 0.0190 -0.0001 -0.0250 0.0002 -0.0025 0.0047 Z 0.0046 0.0060 0.0170 -0.0031 -0.0062 -0.0020 AT. 38 O X -0.0125 -0.0112 0.0165 -0.0114 0.0148 0.0007 Y 0.0190 0.0001 -0.0250 -0.0002 0.0025 -0.0047 Z 0.0046 -0.0060 0.0170 0.0031 0.0062 0.0020 AT. 39 O X -0.0125 -0.0112 0.0165 0.0114 0.0148 -0.0007 Y 0.0190 0.0001 -0.0250 0.0002 0.0025 0.0047 Z -0.0046 0.0060 -0.0170 0.0031 -0.0062 0.0020 AT. 40 O X 0.0125 -0.0112 -0.0165 0.0114 0.0148 -0.0007 Y 0.0190 -0.0001 -0.0250 -0.0002 -0.0025 -0.0047 Z -0.0046 -0.0060 -0.0170 -0.0031 0.0062 -0.0020 AT. 41 O X 0.0129 -0.0062 -0.0040 0.0007 0.0237 -0.0024 Y 0.0077 0.0000 -0.0008 0.0117 -0.0041 -0.0012 Z 0.0057 0.0218 -0.0294 -0.0315 0.0073 0.0226 AT. 42 O X -0.0129 -0.0062 0.0040 0.0007 0.0237 -0.0024 Y 0.0077 0.0000 -0.0008 -0.0117 0.0041 0.0012 Z 0.0057 -0.0218 -0.0294 0.0315 -0.0073 -0.0226 AT. 43 O X -0.0129 -0.0062 0.0040 -0.0007 0.0237 0.0024 Y 0.0077 0.0000 -0.0008 0.0117 0.0041 -0.0012 Z -0.0057 0.0218 0.0294 0.0315 0.0073 -0.0226 AT. 44 O X 0.0129 -0.0062 -0.0040 -0.0007 0.0237 0.0024 Y 0.0077 0.0000 -0.0008 -0.0117 -0.0041 0.0012 Z -0.0057 -0.0218 0.0294 -0.0315 -0.0073 0.0226 AT. 45 O X -0.0093 0.0000 0.0040 -0.0072 0.0071 0.0059 Y -0.0011 -0.0134 -0.0024 0.0036 -0.0160 0.0049 Z -0.0047 0.0157 0.0128 -0.0011 0.0179 0.0090 AT. 46 O X 0.0093 0.0000 -0.0040 -0.0072 0.0071 0.0059 Y -0.0011 0.0134 -0.0024 -0.0036 0.0160 -0.0049 Z -0.0047 -0.0157 0.0128 0.0011 -0.0179 -0.0090 AT. 47 O X 0.0093 0.0000 -0.0040 0.0072 0.0071 -0.0059 Y -0.0011 0.0134 -0.0024 0.0036 0.0160 0.0049 Z 0.0047 0.0157 -0.0128 0.0011 0.0179 -0.0090 AT. 48 O X -0.0093 0.0000 0.0040 0.0072 0.0071 -0.0059 Y -0.0011 -0.0134 -0.0024 -0.0036 -0.0160 -0.0049 Z 0.0047 -0.0157 -0.0128 -0.0011 -0.0179 0.0090 FREQ(CM**-1) 253.74 254.91 257.72 258.77 263.63 270.40 AT. 1 CA X 0.0000 0.0000 0.0140 0.0250 0.0368 0.0000 Y 0.0003 -0.0037 0.0000 0.0000 0.0000 0.0104 Z 0.0091 -0.0034 0.0000 0.0000 0.0000 0.0168 AT. 2 CA X 0.0000 0.0000 0.0140 -0.0250 -0.0368 0.0000 Y 0.0003 0.0037 0.0000 0.0000 0.0000 -0.0104 Z -0.0091 -0.0034 0.0000 0.0000 0.0000 0.0168 AT. 3 CA X 0.0074 0.0000 0.0276 0.0000 0.0000 0.0000 Y -0.0003 0.0000 -0.0242 0.0000 0.0000 0.0000 Z 0.0000 -0.0098 0.0000 0.0022 0.0083 -0.0246 AT. 4 CA X -0.0074 0.0000 0.0276 0.0000 0.0000 0.0000 Y -0.0003 0.0000 0.0242 0.0000 0.0000 0.0000 Z 0.0000 -0.0098 0.0000 -0.0022 -0.0083 -0.0246 AT. 5 CA X 0.0112 -0.0062 -0.0098 0.0115 -0.0106 -0.0042 Y 0.0006 0.0028 -0.0023 -0.0049 0.0159 0.0165 Z -0.0036 0.0101 0.0136 -0.0145 0.0028 -0.0124 AT. 6 CA X -0.0112 0.0062 -0.0098 0.0115 -0.0106 0.0042 Y 0.0006 0.0028 0.0023 0.0049 -0.0159 0.0165 Z -0.0036 0.0101 -0.0136 0.0145 -0.0028 -0.0124 AT. 7 CA X -0.0112 -0.0062 -0.0098 -0.0115 0.0106 -0.0042 Y 0.0006 -0.0028 0.0023 -0.0049 0.0159 -0.0165 Z 0.0036 0.0101 0.0136 0.0145 -0.0028 -0.0124 AT. 8 CA X 0.0112 0.0062 -0.0098 -0.0115 0.0106 0.0042 Y 0.0006 -0.0028 -0.0023 0.0049 -0.0159 -0.0165 Z 0.0036 0.0101 -0.0136 -0.0145 0.0028 -0.0124 AT. 9 CA X -0.0012 -0.0076 0.0178 0.0091 0.0009 -0.0056 Y -0.0199 0.0003 0.0100 0.0170 0.0069 -0.0170 Z 0.0000 -0.0097 -0.0036 0.0091 -0.0168 -0.0005 AT. 10 CA X 0.0012 0.0076 0.0178 0.0091 0.0009 0.0056 Y -0.0199 0.0003 -0.0100 -0.0170 -0.0069 -0.0170 Z 0.0000 -0.0097 0.0036 -0.0091 0.0168 -0.0005 AT. 11 CA X 0.0012 -0.0076 0.0178 -0.0091 -0.0009 -0.0056 Y -0.0199 -0.0003 -0.0100 0.0170 0.0069 0.0170 Z 0.0000 -0.0097 -0.0036 -0.0091 0.0168 -0.0005 AT. 12 CA X -0.0012 0.0076 0.0178 -0.0091 -0.0009 0.0056 Y -0.0199 -0.0003 0.0100 -0.0170 -0.0069 0.0170 Z 0.0000 -0.0097 0.0036 0.0091 -0.0168 -0.0005 AT. 13 SI X -0.0141 0.0000 -0.0055 0.0000 0.0000 0.0000 Y -0.0164 0.0000 0.0098 0.0000 0.0000 0.0000 Z 0.0000 0.0025 0.0000 0.0049 -0.0140 0.0255 AT. 14 SI X 0.0141 0.0000 -0.0055 0.0000 0.0000 0.0000 Y -0.0164 0.0000 -0.0098 0.0000 0.0000 0.0000 Z 0.0000 0.0025 0.0000 -0.0049 0.0140 0.0255 AT. 15 SI X 0.0045 0.0010 -0.0027 0.0005 -0.0121 0.0037 Y 0.0196 0.0041 0.0068 -0.0085 -0.0087 0.0137 Z -0.0028 0.0021 0.0009 -0.0077 0.0002 -0.0032 AT. 16 SI X -0.0045 -0.0010 -0.0027 0.0005 -0.0121 -0.0037 Y 0.0196 0.0041 -0.0068 0.0085 0.0087 0.0137 Z -0.0028 0.0021 -0.0009 0.0077 -0.0002 -0.0032 AT. 17 SI X -0.0045 0.0010 -0.0027 -0.0005 0.0121 0.0037 Y 0.0196 -0.0041 -0.0068 -0.0085 -0.0087 -0.0137 Z 0.0028 0.0021 0.0009 0.0077 -0.0002 -0.0032 AT. 18 SI X 0.0045 -0.0010 -0.0027 -0.0005 0.0121 -0.0037 Y 0.0196 -0.0041 0.0068 0.0085 0.0087 -0.0137 Z 0.0028 0.0021 -0.0009 -0.0077 0.0002 -0.0032 AT. 19 SI X 0.0000 0.0000 -0.0096 -0.0063 0.0008 0.0000 Y -0.0054 -0.0014 0.0000 0.0000 0.0000 0.0057 Z 0.0059 0.0054 0.0000 0.0000 0.0000 -0.0036 AT. 20 SI X 0.0000 0.0000 -0.0096 0.0063 -0.0008 0.0000 Y -0.0054 0.0014 0.0000 0.0000 0.0000 -0.0057 Z -0.0059 0.0054 0.0000 0.0000 0.0000 -0.0036 AT. 21 O X 0.0004 0.0511 0.0000 -0.0367 0.0152 -0.0170 Y -0.0104 0.0057 0.0223 0.0049 0.0110 0.0094 Z 0.0034 0.0279 -0.0004 -0.0188 -0.0078 0.0059 AT. 22 O X -0.0004 -0.0511 0.0000 -0.0367 0.0152 0.0170 Y -0.0104 0.0057 -0.0223 -0.0049 -0.0110 0.0094 Z 0.0034 0.0279 0.0004 0.0188 0.0078 0.0059 AT. 23 O X -0.0004 0.0511 0.0000 0.0367 -0.0152 -0.0170 Y -0.0104 -0.0057 -0.0223 0.0049 0.0110 -0.0094 Z -0.0034 0.0279 -0.0004 0.0188 0.0078 0.0059 AT. 24 O X 0.0004 -0.0511 0.0000 0.0367 -0.0152 0.0170 Y -0.0104 -0.0057 0.0223 -0.0049 -0.0110 -0.0094 Z -0.0034 0.0279 0.0004 -0.0188 -0.0078 0.0059 AT. 25 O X -0.0090 0.0000 -0.0029 0.0000 0.0000 0.0000 Y -0.0212 0.0000 -0.0018 0.0000 0.0000 0.0000 Z 0.0000 -0.0511 0.0000 0.0436 -0.0291 0.0236 AT. 26 O X 0.0090 0.0000 -0.0029 0.0000 0.0000 0.0000 Y -0.0212 0.0000 0.0018 0.0000 0.0000 0.0000 Z 0.0000 -0.0511 0.0000 -0.0436 0.0291 0.0236 AT. 27 O X -0.0262 0.0000 -0.0424 0.0000 0.0000 0.0000 Y -0.0189 0.0000 0.0119 0.0000 0.0000 0.0000 Z 0.0000 0.0083 0.0000 0.0096 0.0162 0.0205 AT. 28 O X 0.0262 0.0000 -0.0424 0.0000 0.0000 0.0000 Y -0.0189 0.0000 -0.0119 0.0000 0.0000 0.0000 Z 0.0000 0.0083 0.0000 -0.0096 -0.0162 0.0205 AT. 29 O X 0.0139 0.0078 0.0107 -0.0026 0.0042 0.0170 Y 0.0357 0.0094 -0.0032 -0.0069 -0.0150 0.0161 Z 0.0116 0.0078 0.0048 -0.0068 0.0041 0.0041 AT. 30 O X -0.0139 -0.0078 0.0107 -0.0026 0.0042 -0.0170 Y 0.0357 0.0094 0.0032 0.0069 0.0150 0.0161 Z 0.0116 0.0078 -0.0048 0.0068 -0.0041 0.0041 AT. 31 O X -0.0139 0.0078 0.0107 0.0026 -0.0042 0.0170 Y 0.0357 -0.0094 0.0032 -0.0069 -0.0150 -0.0161 Z -0.0116 0.0078 0.0048 0.0068 -0.0041 0.0041 AT. 32 O X 0.0139 -0.0078 0.0107 0.0026 -0.0042 -0.0170 Y 0.0357 -0.0094 -0.0032 0.0069 0.0150 -0.0161 Z -0.0116 0.0078 -0.0048 -0.0068 0.0041 0.0041 AT. 33 O X 0.0007 -0.0004 -0.0038 0.0058 0.0129 0.0052 Y 0.0119 -0.0006 -0.0112 -0.0160 -0.0048 -0.0194 Z 0.0026 0.0019 -0.0126 0.0158 0.0209 -0.0047 AT. 34 O X -0.0007 0.0004 -0.0038 0.0058 0.0129 -0.0052 Y 0.0119 -0.0006 0.0112 0.0160 0.0048 -0.0194 Z 0.0026 0.0019 0.0126 -0.0158 -0.0209 -0.0047 AT. 35 O X -0.0007 -0.0004 -0.0038 -0.0058 -0.0129 0.0052 Y 0.0119 0.0006 0.0112 -0.0160 -0.0048 0.0194 Z -0.0026 0.0019 -0.0126 -0.0158 -0.0209 -0.0047 AT. 36 O X 0.0007 0.0004 -0.0038 -0.0058 -0.0129 -0.0052 Y 0.0119 0.0006 -0.0112 0.0160 0.0048 0.0194 Z -0.0026 0.0019 0.0126 0.0158 0.0209 -0.0047 AT. 37 O X -0.0124 -0.0172 -0.0092 -0.0117 -0.0139 -0.0084 Y -0.0011 -0.0075 0.0044 -0.0021 -0.0127 0.0134 Z 0.0196 0.0181 0.0034 0.0000 -0.0021 0.0132 AT. 38 O X 0.0124 0.0172 -0.0092 -0.0117 -0.0139 0.0084 Y -0.0011 -0.0075 -0.0044 0.0021 0.0127 0.0134 Z 0.0196 0.0181 -0.0034 0.0000 0.0021 0.0132 AT. 39 O X 0.0124 -0.0172 -0.0092 0.0117 0.0139 -0.0084 Y -0.0011 0.0075 -0.0044 -0.0021 -0.0127 -0.0134 Z -0.0196 0.0181 0.0034 0.0000 0.0021 0.0132 AT. 40 O X -0.0124 0.0172 -0.0092 0.0117 0.0139 0.0084 Y -0.0011 0.0075 0.0044 0.0021 0.0127 -0.0134 Z -0.0196 0.0181 -0.0034 0.0000 -0.0021 0.0132 AT. 41 O X 0.0033 0.0097 -0.0226 0.0057 -0.0222 -0.0059 Y 0.0206 0.0035 0.0063 -0.0090 -0.0100 0.0159 Z -0.0311 -0.0229 0.0189 -0.0075 0.0027 -0.0067 AT. 42 O X -0.0033 -0.0097 -0.0226 0.0057 -0.0222 0.0059 Y 0.0206 0.0035 -0.0063 0.0090 0.0100 0.0159 Z -0.0311 -0.0229 -0.0189 0.0075 -0.0027 -0.0067 AT. 43 O X -0.0033 0.0097 -0.0226 -0.0057 0.0222 -0.0059 Y 0.0206 -0.0035 -0.0063 -0.0090 -0.0100 -0.0159 Z 0.0311 -0.0229 0.0189 0.0075 -0.0027 -0.0067 AT. 44 O X 0.0033 -0.0097 -0.0226 -0.0057 0.0222 0.0059 Y 0.0206 -0.0035 0.0063 0.0090 0.0100 -0.0159 Z 0.0311 -0.0229 -0.0189 -0.0075 0.0027 -0.0067 AT. 45 O X -0.0098 -0.0082 -0.0065 -0.0004 0.0011 -0.0119 Y -0.0037 0.0023 -0.0105 0.0182 -0.0115 0.0005 Z -0.0031 -0.0064 0.0143 -0.0121 0.0098 -0.0055 AT. 46 O X 0.0098 0.0082 -0.0065 -0.0004 0.0011 0.0119 Y -0.0037 0.0023 0.0105 -0.0182 0.0115 0.0005 Z -0.0031 -0.0064 -0.0143 0.0121 -0.0098 -0.0055 AT. 47 O X 0.0098 -0.0082 -0.0065 0.0004 -0.0011 -0.0119 Y -0.0037 -0.0023 0.0105 0.0182 -0.0115 -0.0005 Z 0.0031 -0.0064 0.0143 0.0121 -0.0098 -0.0055 AT. 48 O X -0.0098 0.0082 -0.0065 0.0004 -0.0011 0.0119 Y -0.0037 -0.0023 -0.0105 -0.0182 0.0115 -0.0005 Z 0.0031 -0.0064 -0.0143 -0.0121 0.0098 -0.0055 FREQ(CM**-1) 270.87 272.87 278.72 280.80 284.59 284.86 AT. 1 CA X 0.0161 0.0000 0.0000 0.0208 0.0000 -0.0048 Y 0.0000 0.0032 -0.0026 0.0000 0.0088 0.0000 Z 0.0000 -0.0072 -0.0010 0.0000 0.0086 0.0000 AT. 2 CA X 0.0161 0.0000 0.0000 0.0208 0.0000 0.0048 Y 0.0000 0.0032 0.0026 0.0000 -0.0088 0.0000 Z 0.0000 0.0072 -0.0010 0.0000 0.0086 0.0000 AT. 3 CA X 0.0153 0.0204 0.0000 -0.0004 0.0000 0.0000 Y -0.0112 -0.0297 0.0000 -0.0060 0.0000 0.0000 Z 0.0000 0.0000 -0.0128 0.0000 0.0176 0.0041 AT. 4 CA X 0.0153 -0.0204 0.0000 -0.0004 0.0000 0.0000 Y 0.0112 -0.0297 0.0000 0.0060 0.0000 0.0000 Z 0.0000 0.0000 -0.0128 0.0000 0.0176 -0.0041 AT. 5 CA X 0.0010 0.0049 -0.0051 0.0071 -0.0111 0.0157 Y -0.0015 -0.0174 -0.0053 -0.0129 -0.0084 0.0040 Z -0.0020 0.0089 0.0012 0.0122 -0.0093 0.0137 AT. 6 CA X 0.0010 -0.0049 0.0051 0.0071 0.0111 0.0157 Y 0.0015 -0.0174 -0.0053 0.0129 -0.0084 -0.0040 Z 0.0020 0.0089 0.0012 -0.0122 -0.0093 -0.0137 AT. 7 CA X 0.0010 -0.0049 -0.0051 0.0071 -0.0111 -0.0157 Y 0.0015 -0.0174 0.0053 0.0129 0.0084 0.0040 Z -0.0020 -0.0089 0.0012 0.0122 -0.0093 -0.0137 AT. 8 CA X 0.0010 0.0049 0.0051 0.0071 0.0111 -0.0157 Y -0.0015 -0.0174 0.0053 -0.0129 0.0084 -0.0040 Z 0.0020 -0.0089 0.0012 -0.0122 -0.0093 0.0137 AT. 9 CA X -0.0257 0.0067 0.0262 0.0064 -0.0046 0.0194 Y -0.0221 -0.0071 0.0129 0.0002 0.0046 -0.0046 Z 0.0086 0.0045 0.0031 0.0159 -0.0039 0.0012 AT. 10 CA X -0.0257 -0.0067 -0.0262 0.0064 0.0046 0.0194 Y 0.0221 -0.0071 0.0129 -0.0002 0.0046 0.0046 Z -0.0086 0.0045 0.0031 -0.0159 -0.0039 -0.0012 AT. 11 CA X -0.0257 -0.0067 0.0262 0.0064 -0.0046 -0.0194 Y 0.0221 -0.0071 -0.0129 -0.0002 -0.0046 -0.0046 Z 0.0086 -0.0045 0.0031 0.0159 -0.0039 -0.0012 AT. 12 CA X -0.0257 0.0067 -0.0262 0.0064 0.0046 -0.0194 Y -0.0221 -0.0071 -0.0129 0.0002 -0.0046 0.0046 Z -0.0086 -0.0045 0.0031 -0.0159 -0.0039 0.0012 AT. 13 SI X -0.0047 -0.0130 0.0000 0.0028 0.0000 0.0000 Y 0.0210 0.0243 0.0000 0.0080 0.0000 0.0000 Z 0.0000 0.0000 0.0122 0.0000 0.0086 -0.0160 AT. 14 SI X -0.0047 0.0130 0.0000 0.0028 0.0000 0.0000 Y -0.0210 0.0243 0.0000 -0.0080 0.0000 0.0000 Z 0.0000 0.0000 0.0122 0.0000 0.0086 0.0160 AT. 15 SI X 0.0027 0.0027 -0.0151 -0.0088 0.0008 -0.0060 Y 0.0116 -0.0016 0.0012 -0.0046 -0.0005 0.0071 Z 0.0009 0.0043 -0.0100 -0.0163 -0.0044 -0.0084 AT. 16 SI X 0.0027 -0.0027 0.0151 -0.0088 -0.0008 -0.0060 Y -0.0116 -0.0016 0.0012 0.0046 -0.0005 -0.0071 Z -0.0009 0.0043 -0.0100 0.0163 -0.0044 0.0084 AT. 17 SI X 0.0027 -0.0027 -0.0151 -0.0088 0.0008 0.0060 Y -0.0116 -0.0016 -0.0012 0.0046 0.0005 0.0071 Z 0.0009 -0.0043 -0.0100 -0.0163 -0.0044 0.0084 AT. 18 SI X 0.0027 0.0027 0.0151 -0.0088 -0.0008 0.0060 Y 0.0116 -0.0016 -0.0012 -0.0046 0.0005 -0.0071 Z -0.0009 -0.0043 -0.0100 0.0163 -0.0044 -0.0084 AT. 19 SI X 0.0057 0.0000 0.0000 -0.0144 0.0000 0.0029 Y 0.0000 0.0087 -0.0093 0.0000 0.0041 0.0000 Z 0.0000 0.0041 0.0016 0.0000 -0.0099 0.0000 AT. 20 SI X 0.0057 0.0000 0.0000 -0.0144 0.0000 -0.0029 Y 0.0000 0.0087 0.0093 0.0000 -0.0041 0.0000 Z 0.0000 -0.0041 0.0016 0.0000 -0.0099 0.0000 AT. 21 O X -0.0085 -0.0044 -0.0043 0.0057 0.0188 -0.0087 Y 0.0148 0.0330 0.0176 0.0077 0.0071 -0.0144 Z 0.0027 0.0022 0.0013 0.0049 0.0174 -0.0141 AT. 22 O X -0.0085 0.0044 0.0043 0.0057 -0.0188 -0.0087 Y -0.0148 0.0330 0.0176 -0.0077 0.0071 0.0144 Z -0.0027 0.0022 0.0013 -0.0049 0.0174 0.0141 AT. 23 O X -0.0085 0.0044 -0.0043 0.0057 0.0188 0.0087 Y -0.0148 0.0330 -0.0176 -0.0077 -0.0071 -0.0144 Z 0.0027 -0.0022 0.0013 0.0049 0.0174 0.0141 AT. 24 O X -0.0085 -0.0044 0.0043 0.0057 -0.0188 0.0087 Y 0.0148 0.0330 -0.0176 0.0077 -0.0071 0.0144 Z -0.0027 -0.0022 0.0013 -0.0049 0.0174 -0.0141 AT. 25 O X -0.0027 -0.0068 0.0000 0.0018 0.0000 0.0000 Y 0.0217 0.0166 0.0000 0.0154 0.0000 0.0000 Z 0.0000 0.0000 0.0015 0.0000 -0.0135 0.0184 AT. 26 O X -0.0027 0.0068 0.0000 0.0018 0.0000 0.0000 Y -0.0217 0.0166 0.0000 -0.0154 0.0000 0.0000 Z 0.0000 0.0000 0.0015 0.0000 -0.0135 -0.0184 AT. 27 O X 0.0119 -0.0157 0.0000 -0.0006 0.0000 0.0000 Y 0.0223 0.0284 0.0000 0.0094 0.0000 0.0000 Z 0.0000 0.0000 0.0306 0.0000 0.0215 -0.0403 AT. 28 O X 0.0119 0.0157 0.0000 -0.0006 0.0000 0.0000 Y -0.0223 0.0284 0.0000 -0.0094 0.0000 0.0000 Z 0.0000 0.0000 0.0306 0.0000 0.0215 0.0403 AT. 29 O X 0.0194 -0.0090 -0.0062 -0.0303 0.0227 0.0165 Y 0.0160 0.0095 0.0056 0.0125 -0.0274 -0.0107 Z 0.0120 0.0032 -0.0012 -0.0149 -0.0060 -0.0061 AT. 30 O X 0.0194 0.0090 0.0062 -0.0303 -0.0227 0.0165 Y -0.0160 0.0095 0.0056 -0.0125 -0.0274 0.0107 Z -0.0120 0.0032 -0.0012 0.0149 -0.0060 0.0061 AT. 31 O X 0.0194 0.0090 -0.0062 -0.0303 0.0227 -0.0165 Y -0.0160 0.0095 -0.0056 -0.0125 0.0274 -0.0107 Z 0.0120 -0.0032 -0.0012 -0.0149 -0.0060 0.0061 AT. 32 O X 0.0194 -0.0090 0.0062 -0.0303 -0.0227 -0.0165 Y 0.0160 0.0095 -0.0056 0.0125 0.0274 0.0107 Z -0.0120 -0.0032 -0.0012 0.0149 -0.0060 -0.0061 AT. 33 O X 0.0025 0.0021 -0.0140 -0.0148 0.0058 -0.0002 Y -0.0116 -0.0127 -0.0075 0.0253 -0.0139 0.0238 Z -0.0054 -0.0176 -0.0131 -0.0026 -0.0236 0.0138 AT. 34 O X 0.0025 -0.0021 0.0140 -0.0148 -0.0058 -0.0002 Y 0.0116 -0.0127 -0.0075 -0.0253 -0.0139 -0.0238 Z 0.0054 -0.0176 -0.0131 0.0026 -0.0236 -0.0138 AT. 35 O X 0.0025 -0.0021 -0.0140 -0.0148 0.0058 0.0002 Y 0.0116 -0.0127 0.0075 -0.0253 0.0139 0.0238 Z -0.0054 0.0176 -0.0131 -0.0026 -0.0236 -0.0138 AT. 36 O X 0.0025 0.0021 0.0140 -0.0148 -0.0058 0.0002 Y -0.0116 -0.0127 0.0075 0.0253 0.0139 -0.0238 Z 0.0054 0.0176 -0.0131 0.0026 -0.0236 0.0138 AT. 37 O X -0.0072 0.0020 -0.0194 -0.0157 0.0129 0.0104 Y 0.0054 0.0089 -0.0263 -0.0024 0.0142 -0.0020 Z 0.0140 0.0048 0.0058 -0.0059 -0.0147 -0.0095 AT. 38 O X -0.0072 -0.0020 0.0194 -0.0157 -0.0129 0.0104 Y -0.0054 0.0089 -0.0263 0.0024 0.0142 0.0020 Z -0.0140 0.0048 0.0058 0.0059 -0.0147 0.0095 AT. 39 O X -0.0072 -0.0020 -0.0194 -0.0157 0.0129 -0.0104 Y -0.0054 0.0089 0.0263 0.0024 -0.0142 -0.0020 Z 0.0140 -0.0048 0.0058 -0.0059 -0.0147 0.0095 AT. 40 O X -0.0072 0.0020 0.0194 -0.0157 -0.0129 -0.0104 Y 0.0054 0.0089 0.0263 -0.0024 -0.0142 0.0020 Z -0.0140 -0.0048 0.0058 0.0059 -0.0147 -0.0095 AT. 41 O X 0.0061 0.0206 -0.0270 0.0253 -0.0215 -0.0275 Y 0.0125 -0.0017 0.0009 -0.0031 -0.0002 0.0073 Z -0.0115 -0.0059 -0.0066 -0.0081 0.0271 0.0081 AT. 42 O X 0.0061 -0.0206 0.0270 0.0253 0.0215 -0.0275 Y -0.0125 -0.0017 0.0009 0.0031 -0.0002 -0.0073 Z 0.0115 -0.0059 -0.0066 0.0081 0.0271 -0.0081 AT. 43 O X 0.0061 -0.0206 -0.0270 0.0253 -0.0215 0.0275 Y -0.0125 -0.0017 -0.0009 0.0031 0.0002 0.0073 Z -0.0115 0.0059 -0.0066 -0.0081 0.0271 -0.0081 AT. 44 O X 0.0061 0.0206 0.0270 0.0253 0.0215 0.0275 Y 0.0125 -0.0017 -0.0009 -0.0031 0.0002 -0.0073 Z 0.0115 0.0059 -0.0066 0.0081 0.0271 0.0081 AT. 45 O X -0.0002 -0.0026 0.0140 -0.0046 -0.0004 0.0110 Y -0.0018 0.0082 -0.0028 0.0107 -0.0087 -0.0045 Z -0.0033 0.0018 0.0095 -0.0014 0.0047 0.0082 AT. 46 O X -0.0002 0.0026 -0.0140 -0.0046 0.0004 0.0110 Y 0.0018 0.0082 -0.0028 -0.0107 -0.0087 0.0045 Z 0.0033 0.0018 0.0095 0.0014 0.0047 -0.0082 AT. 47 O X -0.0002 0.0026 0.0140 -0.0046 -0.0004 -0.0110 Y 0.0018 0.0082 0.0028 -0.0107 0.0087 -0.0045 Z -0.0033 -0.0018 0.0095 -0.0014 0.0047 -0.0082 AT. 48 O X -0.0002 -0.0026 -0.0140 -0.0046 0.0004 -0.0110 Y -0.0018 0.0082 0.0028 0.0107 0.0087 0.0045 Z 0.0033 -0.0018 0.0095 0.0014 0.0047 0.0082 FREQ(CM**-1) 285.21 296.61 299.14 299.25 304.40 308.73 AT. 1 CA X 0.0000 0.0000 -0.0081 0.0070 0.0000 0.0000 Y -0.0052 0.0042 0.0000 0.0000 -0.0074 0.0011 Z -0.0184 0.0001 0.0000 0.0000 -0.0120 -0.0007 AT. 2 CA X 0.0000 0.0000 0.0081 0.0070 0.0000 0.0000 Y -0.0052 0.0042 0.0000 0.0000 -0.0074 -0.0011 Z 0.0184 -0.0001 0.0000 0.0000 0.0120 -0.0007 AT. 3 CA X 0.0218 0.0248 0.0000 -0.0180 -0.0099 0.0000 Y -0.0017 -0.0064 0.0000 -0.0017 -0.0067 0.0000 Z 0.0000 0.0000 0.0210 0.0000 0.0000 0.0042 AT. 4 CA X -0.0218 -0.0248 0.0000 -0.0180 0.0099 0.0000 Y -0.0017 -0.0064 0.0000 0.0017 -0.0067 0.0000 Z 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0042 AT. 5 CA X 0.0013 -0.0057 -0.0048 0.0032 0.0084 0.0099 Y 0.0063 0.0068 0.0160 0.0120 -0.0146 0.0148 Z 0.0118 -0.0116 0.0063 0.0081 0.0023 0.0163 AT. 6 CA X -0.0013 0.0057 -0.0048 0.0032 -0.0084 -0.0099 Y 0.0063 0.0068 -0.0160 -0.0120 -0.0146 0.0148 Z 0.0118 -0.0116 -0.0063 -0.0081 0.0023 0.0163 AT. 7 CA X -0.0013 0.0057 0.0048 0.0032 -0.0084 0.0099 Y 0.0063 0.0068 0.0160 -0.0120 -0.0146 -0.0148 Z -0.0118 0.0116 -0.0063 0.0081 -0.0023 0.0163 AT. 8 CA X 0.0013 -0.0057 0.0048 0.0032 0.0084 -0.0099 Y 0.0063 0.0068 -0.0160 0.0120 -0.0146 -0.0148 Z -0.0118 0.0116 0.0063 -0.0081 -0.0023 0.0163 AT. 9 CA X 0.0184 0.0098 -0.0034 0.0005 0.0159 0.0022 Y 0.0078 0.0181 0.0057 -0.0045 0.0017 0.0125 Z 0.0008 -0.0072 0.0038 -0.0027 -0.0057 -0.0058 AT. 10 CA X -0.0184 -0.0098 -0.0034 0.0005 -0.0159 -0.0022 Y 0.0078 0.0181 -0.0057 0.0045 0.0017 0.0125 Z 0.0008 -0.0072 -0.0038 0.0027 -0.0057 -0.0058 AT. 11 CA X -0.0184 -0.0098 0.0034 0.0005 -0.0159 0.0022 Y 0.0078 0.0181 0.0057 0.0045 0.0017 -0.0125 Z -0.0008 0.0072 -0.0038 -0.0027 0.0057 -0.0058 AT. 12 CA X 0.0184 0.0098 0.0034 0.0005 0.0159 -0.0022 Y 0.0078 0.0181 -0.0057 -0.0045 0.0017 -0.0125 Z -0.0008 0.0072 0.0038 0.0027 0.0057 -0.0058 AT. 13 SI X -0.0004 -0.0091 0.0000 0.0032 -0.0183 0.0000 Y -0.0079 -0.0078 0.0000 -0.0117 0.0009 0.0000 Z 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0027 AT. 14 SI X 0.0004 0.0091 0.0000 0.0032 0.0183 0.0000 Y -0.0079 -0.0078 0.0000 0.0117 0.0009 0.0000 Z 0.0000 0.0000 0.0071 0.0000 0.0000 0.0027 AT. 15 SI X -0.0126 -0.0067 -0.0042 -0.0010 -0.0035 -0.0006 Y 0.0043 -0.0022 -0.0102 -0.0014 0.0081 0.0046 Z -0.0019 -0.0012 -0.0110 0.0136 -0.0049 -0.0040 AT. 16 SI X 0.0126 0.0067 -0.0042 -0.0010 0.0035 0.0006 Y 0.0043 -0.0022 0.0102 0.0014 0.0081 0.0046 Z -0.0019 -0.0012 0.0110 -0.0136 -0.0049 -0.0040 AT. 17 SI X 0.0126 0.0067 0.0042 -0.0010 0.0035 -0.0006 Y 0.0043 -0.0022 -0.0102 0.0014 0.0081 -0.0046 Z 0.0019 0.0012 0.0110 0.0136 0.0049 -0.0040 AT. 18 SI X -0.0126 -0.0067 0.0042 -0.0010 -0.0035 0.0006 Y 0.0043 -0.0022 0.0102 -0.0014 0.0081 -0.0046 Z 0.0019 0.0012 -0.0110 -0.0136 0.0049 -0.0040 AT. 19 SI X 0.0000 0.0000 0.0012 -0.0034 0.0000 0.0000 Y -0.0080 -0.0178 0.0000 0.0000 0.0005 -0.0096 Z -0.0045 -0.0076 0.0000 0.0000 -0.0027 -0.0103 AT. 20 SI X 0.0000 0.0000 -0.0012 -0.0034 0.0000 0.0000 Y -0.0080 -0.0178 0.0000 0.0000 0.0005 0.0096 Z 0.0045 0.0076 0.0000 0.0000 0.0027 -0.0103 AT. 21 O X 0.0224 -0.0165 0.0071 0.0182 -0.0288 0.0063 Y 0.0079 -0.0101 -0.0136 -0.0018 -0.0043 -0.0201 Z 0.0047 -0.0068 0.0047 0.0031 -0.0039 0.0142 AT. 22 O X -0.0224 0.0165 0.0071 0.0182 0.0288 -0.0063 Y 0.0079 -0.0101 0.0136 0.0018 -0.0043 -0.0201 Z 0.0047 -0.0068 -0.0047 -0.0031 -0.0039 0.0142 AT. 23 O X -0.0224 0.0165 -0.0071 0.0182 0.0288 0.0063 Y 0.0079 -0.0101 -0.0136 0.0018 -0.0043 0.0201 Z -0.0047 0.0068 -0.0047 0.0031 0.0039 0.0142 AT. 24 O X 0.0224 -0.0165 -0.0071 0.0182 -0.0288 -0.0063 Y 0.0079 -0.0101 0.0136 -0.0018 -0.0043 0.0201 Z -0.0047 0.0068 0.0047 -0.0031 0.0039 0.0142 AT. 25 O X 0.0071 -0.0185 0.0000 0.0122 -0.0235 0.0000 Y -0.0323 0.0087 0.0000 -0.0345 0.0221 0.0000 Z 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0316 AT. 26 O X -0.0071 0.0185 0.0000 0.0122 0.0235 0.0000 Y -0.0323 0.0087 0.0000 0.0345 0.0221 0.0000 Z 0.0000 0.0000 0.0069 0.0000 0.0000 0.0316 AT. 27 O X -0.0515 0.0225 0.0000 -0.0276 0.0306 0.0000 Y -0.0093 -0.0076 0.0000 -0.0142 0.0026 0.0000 Z 0.0000 0.0000 -0.0190 0.0000 0.0000 -0.0483 AT. 28 O X 0.0515 -0.0225 0.0000 -0.0276 -0.0306 0.0000 Y -0.0093 -0.0076 0.0000 0.0142 0.0026 0.0000 Z 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0483 AT. 29 O X 0.0020 -0.0064 -0.0316 0.0078 0.0168 0.0153 Y -0.0058 0.0082 -0.0145 0.0163 0.0044 0.0019 Z -0.0001 0.0044 -0.0271 0.0265 0.0031 0.0026 AT. 30 O X -0.0020 0.0064 -0.0316 0.0078 -0.0168 -0.0153 Y -0.0058 0.0082 0.0145 -0.0163 0.0044 0.0019 Z -0.0001 0.0044 0.0271 -0.0265 0.0031 0.0026 AT. 31 O X -0.0020 0.0064 0.0316 0.0078 -0.0168 0.0153 Y -0.0058 0.0082 -0.0145 -0.0163 0.0044 -0.0019 Z 0.0001 -0.0044 0.0271 0.0265 -0.0031 0.0026 AT. 32 O X 0.0020 -0.0064 0.0316 0.0078 0.0168 -0.0153 Y -0.0058 0.0082 0.0145 0.0163 0.0044 -0.0019 Z 0.0001 -0.0044 -0.0271 -0.0265 -0.0031 0.0026 AT. 33 O X 0.0094 0.0055 -0.0013 -0.0065 0.0021 0.0053 Y 0.0107 -0.0041 -0.0082 0.0115 0.0167 -0.0187 Z 0.0044 -0.0210 -0.0051 0.0046 0.0192 -0.0036 AT. 34 O X -0.0094 -0.0055 -0.0013 -0.0065 -0.0021 -0.0053 Y 0.0107 -0.0041 0.0082 -0.0115 0.0167 -0.0187 Z 0.0044 -0.0210 0.0051 -0.0046 0.0192 -0.0036 AT. 35 O X -0.0094 -0.0055 0.0013 -0.0065 -0.0021 0.0053 Y 0.0107 -0.0041 -0.0082 -0.0115 0.0167 0.0187 Z -0.0044 0.0210 0.0051 0.0046 -0.0192 -0.0036 AT. 36 O X 0.0094 0.0055 0.0013 -0.0065 0.0021 -0.0053 Y 0.0107 -0.0041 0.0082 0.0115 0.0167 0.0187 Z -0.0044 0.0210 -0.0051 -0.0046 -0.0192 -0.0036 AT. 37 O X 0.0049 -0.0124 0.0163 -0.0221 0.0042 0.0017 Y -0.0059 -0.0268 -0.0043 -0.0009 0.0044 -0.0070 Z -0.0056 0.0056 -0.0220 0.0214 -0.0035 -0.0061 AT. 38 O X -0.0049 0.0124 0.0163 -0.0221 -0.0042 -0.0017 Y -0.0059 -0.0268 0.0043 0.0009 0.0044 -0.0070 Z -0.0056 0.0056 0.0220 -0.0214 -0.0035 -0.0061 AT. 39 O X -0.0049 0.0124 -0.0163 -0.0221 -0.0042 0.0017 Y -0.0059 -0.0268 -0.0043 0.0009 0.0044 0.0070 Z 0.0056 -0.0056 0.0220 0.0214 0.0035 -0.0061 AT. 40 O X 0.0049 -0.0124 -0.0163 -0.0221 0.0042 -0.0017 Y -0.0059 -0.0268 0.0043 -0.0009 0.0044 0.0070 Z 0.0056 -0.0056 -0.0220 -0.0214 0.0035 -0.0061 AT. 41 O X -0.0122 0.0126 0.0117 0.0180 -0.0217 -0.0248 Y 0.0043 -0.0033 -0.0102 -0.0015 0.0095 0.0048 Z 0.0126 -0.0150 0.0057 -0.0145 0.0116 -0.0039 AT. 42 O X 0.0122 -0.0126 0.0117 0.0180 0.0217 0.0248 Y 0.0043 -0.0033 0.0102 0.0015 0.0095 0.0048 Z 0.0126 -0.0150 -0.0057 0.0145 0.0116 -0.0039 AT. 43 O X 0.0122 -0.0126 -0.0117 0.0180 0.0217 -0.0248 Y 0.0043 -0.0033 -0.0102 0.0015 0.0095 -0.0048 Z -0.0126 0.0150 -0.0057 -0.0145 -0.0116 -0.0039 AT. 44 O X -0.0122 0.0126 -0.0117 0.0180 -0.0217 0.0248 Y 0.0043 -0.0033 0.0102 -0.0015 0.0095 -0.0048 Z -0.0126 0.0150 0.0057 0.0145 -0.0116 -0.0039 AT. 45 O X 0.0157 0.0171 -0.0014 -0.0017 0.0076 -0.0006 Y -0.0102 0.0023 0.0175 -0.0146 -0.0086 -0.0075 Z 0.0108 -0.0108 -0.0201 0.0175 0.0120 -0.0121 AT. 46 O X -0.0157 -0.0171 -0.0014 -0.0017 -0.0076 0.0006 Y -0.0102 0.0023 -0.0175 0.0146 -0.0086 -0.0075 Z 0.0108 -0.0108 0.0201 -0.0175 0.0120 -0.0121 AT. 47 O X -0.0157 -0.0171 0.0014 -0.0017 -0.0076 -0.0006 Y -0.0102 0.0023 0.0175 0.0146 -0.0086 0.0075 Z -0.0108 0.0108 0.0201 0.0175 -0.0120 -0.0121 AT. 48 O X 0.0157 0.0171 0.0014 -0.0017 0.0076 0.0006 Y -0.0102 0.0023 -0.0175 -0.0146 -0.0086 0.0075 Z -0.0108 0.0108 -0.0201 -0.0175 -0.0120 -0.0121 FREQ(CM**-1) 319.98 320.29 321.29 328.59 330.09 336.66 AT. 1 CA X 0.0000 0.0046 -0.0018 -0.0064 0.0000 0.0000 Y 0.0025 0.0000 0.0000 0.0000 0.0014 0.0035 Z -0.0032 0.0000 0.0000 0.0000 -0.0043 0.0002 AT. 2 CA X 0.0000 0.0046 0.0018 0.0064 0.0000 0.0000 Y 0.0025 0.0000 0.0000 0.0000 -0.0014 -0.0035 Z 0.0032 0.0000 0.0000 0.0000 -0.0043 0.0002 AT. 3 CA X -0.0017 0.0213 0.0000 0.0000 0.0000 0.0000 Y 0.0023 0.0030 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0098 0.0092 -0.0036 0.0009 AT. 4 CA X 0.0017 0.0213 0.0000 0.0000 0.0000 0.0000 Y 0.0023 -0.0030 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0098 -0.0092 -0.0036 0.0009 AT. 5 CA X -0.0036 0.0037 -0.0061 -0.0115 -0.0085 -0.0024 Y -0.0112 0.0081 -0.0118 -0.0066 0.0025 -0.0063 Z -0.0137 0.0110 -0.0098 -0.0164 -0.0095 -0.0040 AT. 6 CA X 0.0036 0.0037 -0.0061 -0.0115 0.0085 0.0024 Y -0.0112 -0.0081 0.0118 0.0066 0.0025 -0.0063 Z -0.0137 -0.0110 0.0098 0.0164 -0.0095 -0.0040 AT. 7 CA X 0.0036 0.0037 0.0061 0.0115 -0.0085 -0.0024 Y -0.0112 -0.0081 -0.0118 -0.0066 -0.0025 0.0063 Z 0.0137 0.0110 0.0098 0.0164 -0.0095 -0.0040 AT. 8 CA X -0.0036 0.0037 0.0061 0.0115 0.0085 0.0024 Y -0.0112 0.0081 0.0118 0.0066 -0.0025 0.0063 Z 0.0137 -0.0110 -0.0098 -0.0164 -0.0095 -0.0040 AT. 9 CA X 0.0029 0.0096 -0.0055 0.0049 0.0052 0.0081 Y -0.0001 0.0047 -0.0067 0.0080 0.0027 -0.0084 Z 0.0079 -0.0073 0.0140 -0.0046 -0.0045 -0.0173 AT. 10 CA X -0.0029 0.0096 -0.0055 0.0049 -0.0052 -0.0081 Y -0.0001 -0.0047 0.0067 -0.0080 0.0027 -0.0084 Z 0.0079 0.0073 -0.0140 0.0046 -0.0045 -0.0173 AT. 11 CA X -0.0029 0.0096 0.0055 -0.0049 0.0052 0.0081 Y -0.0001 -0.0047 -0.0067 0.0080 -0.0027 0.0084 Z -0.0079 -0.0073 -0.0140 0.0046 -0.0045 -0.0173 AT. 12 CA X 0.0029 0.0096 0.0055 -0.0049 -0.0052 -0.0081 Y -0.0001 0.0047 0.0067 -0.0080 -0.0027 0.0084 Z -0.0079 0.0073 0.0140 -0.0046 -0.0045 -0.0173 AT. 13 SI X 0.0039 -0.0111 0.0000 0.0000 0.0000 0.0000 Y 0.0074 -0.0050 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0092 0.0125 0.0046 0.0121 AT. 14 SI X -0.0039 -0.0111 0.0000 0.0000 0.0000 0.0000 Y 0.0074 0.0050 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0092 -0.0125 0.0046 0.0121 AT. 15 SI X 0.0116 -0.0030 0.0023 -0.0012 -0.0004 -0.0061 Y -0.0017 -0.0020 0.0040 -0.0051 0.0078 -0.0061 Z -0.0031 0.0023 -0.0137 -0.0044 0.0061 -0.0035 AT. 16 SI X -0.0116 -0.0030 0.0023 -0.0012 0.0004 0.0061 Y -0.0017 0.0020 -0.0040 0.0051 0.0078 -0.0061 Z -0.0031 -0.0023 0.0137 0.0044 0.0061 -0.0035 AT. 17 SI X -0.0116 -0.0030 -0.0023 0.0012 -0.0004 -0.0061 Y -0.0017 0.0020 0.0040 -0.0051 -0.0078 0.0061 Z 0.0031 0.0023 0.0137 0.0044 0.0061 -0.0035 AT. 18 SI X 0.0116 -0.0030 -0.0023 0.0012 0.0004 0.0061 Y -0.0017 -0.0020 -0.0040 0.0051 -0.0078 0.0061 Z 0.0031 -0.0023 -0.0137 -0.0044 0.0061 -0.0035 AT. 19 SI X 0.0000 -0.0031 -0.0038 -0.0016 0.0000 0.0000 Y -0.0095 0.0000 0.0000 0.0000 -0.0193 0.0258 Z -0.0041 0.0000 0.0000 0.0000 -0.0144 0.0154 AT. 20 SI X 0.0000 -0.0031 0.0038 0.0016 0.0000 0.0000 Y -0.0095 0.0000 0.0000 0.0000 0.0193 -0.0258 Z 0.0041 0.0000 0.0000 0.0000 -0.0144 0.0154 AT. 21 O X 0.0113 -0.0362 -0.0087 0.0095 0.0105 0.0057 Y 0.0152 -0.0180 0.0155 -0.0075 -0.0048 -0.0153 Z 0.0004 -0.0081 -0.0187 0.0219 0.0132 0.0220 AT. 22 O X -0.0113 -0.0362 -0.0087 0.0095 -0.0105 -0.0057 Y 0.0152 0.0180 -0.0155 0.0075 -0.0048 -0.0153 Z 0.0004 0.0081 0.0187 -0.0219 0.0132 0.0220 AT. 23 O X -0.0113 -0.0362 0.0087 -0.0095 0.0105 0.0057 Y 0.0152 0.0180 0.0155 -0.0075 0.0048 0.0153 Z -0.0004 -0.0081 0.0187 -0.0219 0.0132 0.0220 AT. 24 O X 0.0113 -0.0362 0.0087 -0.0095 -0.0105 -0.0057 Y 0.0152 -0.0180 -0.0155 0.0075 0.0048 0.0153 Z -0.0004 0.0081 -0.0187 0.0219 0.0132 0.0220 AT. 25 O X 0.0095 -0.0222 0.0000 0.0000 0.0000 0.0000 Y 0.0008 0.0139 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0377 0.0168 0.0160 0.0312 AT. 26 O X -0.0095 -0.0222 0.0000 0.0000 0.0000 0.0000 Y 0.0008 -0.0139 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0377 -0.0168 0.0160 0.0312 AT. 27 O X -0.0080 0.0402 0.0000 0.0000 0.0000 0.0000 Y 0.0095 -0.0067 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0398 -0.0062 -0.0182 -0.0216 AT. 28 O X 0.0080 0.0402 0.0000 0.0000 0.0000 0.0000 Y 0.0095 0.0067 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0398 0.0062 -0.0182 -0.0216 AT. 29 O X 0.0270 0.0000 0.0019 0.0139 -0.0110 -0.0131 Y -0.0115 0.0065 0.0016 -0.0181 0.0188 -0.0012 Z 0.0013 0.0092 -0.0147 -0.0013 0.0041 -0.0046 AT. 30 O X -0.0270 0.0000 0.0019 0.0139 0.0110 0.0131 Y -0.0115 -0.0065 -0.0016 0.0181 0.0188 -0.0012 Z 0.0013 -0.0092 0.0147 0.0013 0.0041 -0.0046 AT. 31 O X -0.0270 0.0000 -0.0019 -0.0139 -0.0110 -0.0131 Y -0.0115 -0.0065 0.0016 -0.0181 -0.0188 0.0012 Z -0.0013 0.0092 0.0147 0.0013 0.0041 -0.0046 AT. 32 O X 0.0270 0.0000 -0.0019 -0.0139 0.0110 0.0131 Y -0.0115 0.0065 -0.0016 0.0181 -0.0188 0.0012 Z -0.0013 -0.0092 -0.0147 -0.0013 0.0041 -0.0046 AT. 33 O X -0.0227 -0.0035 -0.0108 -0.0122 -0.0080 -0.0104 Y 0.0240 0.0052 0.0206 0.0183 0.0043 0.0144 Z -0.0183 0.0160 0.0103 -0.0159 -0.0116 -0.0075 AT. 34 O X 0.0227 -0.0035 -0.0108 -0.0122 0.0080 0.0104 Y 0.0240 -0.0052 -0.0206 -0.0183 0.0043 0.0144 Z -0.0183 -0.0160 -0.0103 0.0159 -0.0116 -0.0075 AT. 35 O X 0.0227 -0.0035 0.0108 0.0122 -0.0080 -0.0104 Y 0.0240 -0.0052 0.0206 0.0183 -0.0043 -0.0144 Z 0.0183 0.0160 -0.0103 0.0159 -0.0116 -0.0075 AT. 36 O X -0.0227 -0.0035 0.0108 0.0122 0.0080 0.0104 Y 0.0240 0.0052 -0.0206 -0.0183 -0.0043 -0.0144 Z 0.0183 -0.0160 0.0103 -0.0159 -0.0116 -0.0075 AT. 37 O X 0.0074 -0.0104 0.0116 -0.0002 -0.0035 -0.0046 Y -0.0142 -0.0057 0.0008 -0.0110 -0.0011 0.0115 Z -0.0054 0.0056 -0.0161 -0.0045 0.0062 0.0003 AT. 38 O X -0.0074 -0.0104 0.0116 -0.0002 0.0035 0.0046 Y -0.0142 0.0057 -0.0008 0.0110 -0.0011 0.0115 Z -0.0054 -0.0056 0.0161 0.0045 0.0062 0.0003 AT. 39 O X -0.0074 -0.0104 -0.0116 0.0002 -0.0035 -0.0046 Y -0.0142 0.0057 0.0008 -0.0110 0.0011 -0.0115 Z 0.0054 0.0056 0.0161 0.0045 0.0062 0.0003 AT. 40 O X 0.0074 -0.0104 -0.0116 0.0002 0.0035 0.0046 Y -0.0142 -0.0057 -0.0008 0.0110 0.0011 -0.0115 Z 0.0054 -0.0056 -0.0161 -0.0045 0.0062 0.0003 AT. 41 O X -0.0243 -0.0038 -0.0160 -0.0268 0.0308 -0.0013 Y -0.0031 -0.0024 0.0061 -0.0059 0.0091 -0.0051 Z -0.0160 -0.0245 0.0111 -0.0309 0.0367 -0.0100 AT. 42 O X 0.0243 -0.0038 -0.0160 -0.0268 -0.0308 0.0013 Y -0.0031 0.0024 -0.0061 0.0059 0.0091 -0.0051 Z -0.0160 0.0245 -0.0111 0.0309 0.0367 -0.0100 AT. 43 O X 0.0243 -0.0038 0.0160 0.0268 0.0308 -0.0013 Y -0.0031 0.0024 0.0061 -0.0059 -0.0091 0.0051 Z 0.0160 -0.0245 -0.0111 0.0309 0.0367 -0.0100 AT. 44 O X -0.0243 -0.0038 0.0160 0.0268 -0.0308 0.0013 Y -0.0031 -0.0024 -0.0061 0.0059 -0.0091 0.0051 Z 0.0160 0.0245 0.0111 -0.0309 0.0367 -0.0100 AT. 45 O X 0.0070 -0.0033 -0.0072 -0.0066 0.0249 -0.0107 Y 0.0115 -0.0065 0.0013 0.0025 -0.0046 0.0024 Z -0.0188 0.0073 -0.0039 -0.0050 -0.0045 0.0287 AT. 46 O X -0.0070 -0.0033 -0.0072 -0.0066 -0.0249 0.0107 Y 0.0115 0.0065 -0.0013 -0.0025 -0.0046 0.0024 Z -0.0188 -0.0073 0.0039 0.0050 -0.0045 0.0287 AT. 47 O X -0.0070 -0.0033 0.0072 0.0066 0.0249 -0.0107 Y 0.0115 0.0065 0.0013 0.0025 0.0046 -0.0024 Z 0.0188 0.0073 0.0039 0.0050 -0.0045 0.0287 AT. 48 O X 0.0070 -0.0033 0.0072 0.0066 -0.0249 0.0107 Y 0.0115 -0.0065 -0.0013 -0.0025 0.0046 -0.0024 Z 0.0188 -0.0073 -0.0039 -0.0050 -0.0045 0.0287 FREQ(CM**-1) 340.80 344.00 348.79 352.13 356.67 361.10 AT. 1 CA X 0.0010 0.0000 0.0169 0.0000 -0.0096 0.0000 Y 0.0000 -0.0066 0.0000 -0.0089 0.0000 -0.0011 Z 0.0000 0.0065 0.0000 0.0070 0.0000 -0.0066 AT. 2 CA X 0.0010 0.0000 0.0169 0.0000 0.0096 0.0000 Y 0.0000 -0.0066 0.0000 0.0089 0.0000 -0.0011 Z 0.0000 -0.0065 0.0000 0.0070 0.0000 0.0066 AT. 3 CA X 0.0060 -0.0040 -0.0090 0.0000 0.0000 -0.0120 Y 0.0018 -0.0019 0.0076 0.0000 0.0000 0.0030 Z 0.0000 0.0000 0.0000 -0.0033 -0.0102 0.0000 AT. 4 CA X 0.0060 0.0040 -0.0090 0.0000 0.0000 0.0120 Y -0.0018 -0.0019 -0.0076 0.0000 0.0000 0.0030 Z 0.0000 0.0000 0.0000 -0.0033 0.0102 0.0000 AT. 5 CA X -0.0038 0.0006 0.0101 -0.0044 0.0061 0.0129 Y 0.0152 -0.0110 0.0120 -0.0123 0.0124 0.0101 Z -0.0020 -0.0014 0.0163 -0.0136 0.0091 0.0175 AT. 6 CA X -0.0038 -0.0006 0.0101 0.0044 0.0061 -0.0129 Y -0.0152 -0.0110 -0.0120 -0.0123 -0.0124 0.0101 Z 0.0020 -0.0014 -0.0163 -0.0136 -0.0091 0.0175 AT. 7 CA X -0.0038 -0.0006 0.0101 -0.0044 -0.0061 -0.0129 Y -0.0152 -0.0110 -0.0120 0.0123 0.0124 0.0101 Z -0.0020 0.0014 0.0163 -0.0136 -0.0091 -0.0175 AT. 8 CA X -0.0038 0.0006 0.0101 0.0044 -0.0061 0.0129 Y 0.0152 -0.0110 0.0120 0.0123 -0.0124 0.0101 Z 0.0020 0.0014 -0.0163 -0.0136 0.0091 -0.0175 AT. 9 CA X 0.0009 -0.0071 -0.0101 -0.0006 0.0019 0.0017 Y -0.0071 0.0071 0.0030 0.0089 -0.0021 -0.0082 Z -0.0071 0.0075 0.0013 -0.0073 0.0158 -0.0022 AT. 10 CA X 0.0009 0.0071 -0.0101 0.0006 0.0019 -0.0017 Y 0.0071 0.0071 -0.0030 0.0089 0.0021 -0.0082 Z 0.0071 0.0075 -0.0013 -0.0073 -0.0158 -0.0022 AT. 11 CA X 0.0009 0.0071 -0.0101 -0.0006 -0.0019 -0.0017 Y 0.0071 0.0071 -0.0030 -0.0089 -0.0021 -0.0082 Z -0.0071 -0.0075 0.0013 -0.0073 -0.0158 0.0022 AT. 12 CA X 0.0009 -0.0071 -0.0101 0.0006 -0.0019 0.0017 Y -0.0071 0.0071 0.0030 -0.0089 0.0021 -0.0082 Z 0.0071 -0.0075 -0.0013 -0.0073 0.0158 0.0022 AT. 13 SI X 0.0001 0.0093 -0.0046 0.0000 0.0000 -0.0072 Y -0.0053 0.0014 -0.0039 0.0000 0.0000 -0.0016 Z 0.0000 0.0000 0.0000 0.0100 -0.0075 0.0000 AT. 14 SI X 0.0001 -0.0093 -0.0046 0.0000 0.0000 0.0072 Y 0.0053 0.0014 0.0039 0.0000 0.0000 -0.0016 Z 0.0000 0.0000 0.0000 0.0100 0.0075 0.0000 AT. 15 SI X 0.0053 0.0085 0.0090 0.0010 -0.0061 0.0113 Y 0.0103 0.0097 0.0019 -0.0043 -0.0099 -0.0007 Z 0.0036 0.0048 -0.0136 0.0032 0.0013 0.0045 AT. 16 SI X 0.0053 -0.0085 0.0090 -0.0010 -0.0061 -0.0113 Y -0.0103 0.0097 -0.0019 -0.0043 0.0099 -0.0007 Z -0.0036 0.0048 0.0136 0.0032 -0.0013 0.0045 AT. 17 SI X 0.0053 -0.0085 0.0090 0.0010 0.0061 -0.0113 Y -0.0103 0.0097 -0.0019 0.0043 -0.0099 -0.0007 Z 0.0036 -0.0048 -0.0136 0.0032 -0.0013 -0.0045 AT. 18 SI X 0.0053 0.0085 0.0090 -0.0010 0.0061 0.0113 Y 0.0103 0.0097 0.0019 0.0043 0.0099 -0.0007 Z -0.0036 -0.0048 0.0136 0.0032 0.0013 -0.0045 AT. 19 SI X -0.0066 0.0000 -0.0185 0.0000 -0.0008 0.0000 Y 0.0000 -0.0281 0.0000 -0.0019 0.0000 -0.0075 Z 0.0000 -0.0188 0.0000 -0.0084 0.0000 0.0053 AT. 20 SI X -0.0066 0.0000 -0.0185 0.0000 0.0008 0.0000 Y 0.0000 -0.0281 0.0000 0.0019 0.0000 -0.0075 Z 0.0000 0.0188 0.0000 -0.0084 0.0000 -0.0053 AT. 21 O X -0.0104 0.0062 0.0031 -0.0037 -0.0035 -0.0109 Y -0.0094 0.0053 -0.0099 -0.0114 0.0191 -0.0042 Z -0.0045 -0.0012 0.0077 0.0116 -0.0199 0.0001 AT. 22 O X -0.0104 -0.0062 0.0031 0.0037 -0.0035 0.0109 Y 0.0094 0.0053 0.0099 -0.0114 -0.0191 -0.0042 Z 0.0045 -0.0012 -0.0077 0.0116 0.0199 0.0001 AT. 23 O X -0.0104 -0.0062 0.0031 -0.0037 0.0035 0.0109 Y 0.0094 0.0053 0.0099 0.0114 0.0191 -0.0042 Z -0.0045 0.0012 0.0077 0.0116 0.0199 -0.0001 AT. 24 O X -0.0104 0.0062 0.0031 0.0037 0.0035 -0.0109 Y -0.0094 0.0053 -0.0099 0.0114 -0.0191 -0.0042 Z 0.0045 0.0012 -0.0077 0.0116 -0.0199 -0.0001 AT. 25 O X -0.0037 0.0092 -0.0037 0.0000 0.0000 0.0005 Y -0.0001 -0.0005 -0.0048 0.0000 0.0000 -0.0126 Z 0.0000 0.0000 0.0000 0.0227 -0.0241 0.0000 AT. 26 O X -0.0037 -0.0092 -0.0037 0.0000 0.0000 -0.0005 Y 0.0001 -0.0005 0.0048 0.0000 0.0000 -0.0126 Z 0.0000 0.0000 0.0000 0.0227 0.0241 0.0000 AT. 27 O X 0.0129 -0.0012 -0.0107 0.0000 0.0000 0.0073 Y -0.0077 0.0026 -0.0061 0.0000 0.0000 -0.0035 Z 0.0000 0.0000 0.0000 0.0060 0.0065 0.0000 AT. 28 O X 0.0129 0.0012 -0.0107 0.0000 0.0000 -0.0073 Y 0.0077 0.0026 0.0061 0.0000 0.0000 -0.0035 Z 0.0000 0.0000 0.0000 0.0060 -0.0065 0.0000 AT. 29 O X -0.0195 -0.0020 0.0104 0.0100 0.0101 0.0000 Y 0.0175 0.0221 -0.0088 -0.0208 -0.0129 -0.0124 Z -0.0097 0.0043 -0.0163 0.0004 0.0114 -0.0070 AT. 30 O X -0.0195 0.0020 0.0104 -0.0100 0.0101 0.0000 Y -0.0175 0.0221 0.0088 -0.0208 0.0129 -0.0124 Z 0.0097 0.0043 0.0163 0.0004 -0.0114 -0.0070 AT. 31 O X -0.0195 0.0020 0.0104 0.0100 -0.0101 0.0000 Y -0.0175 0.0221 0.0088 0.0208 -0.0129 -0.0124 Z -0.0097 -0.0043 -0.0163 0.0004 -0.0114 0.0070 AT. 32 O X -0.0195 -0.0020 0.0104 -0.0100 -0.0101 0.0000 Y 0.0175 0.0221 -0.0088 0.0208 0.0129 -0.0124 Z 0.0097 -0.0043 0.0163 0.0004 0.0114 0.0070 AT. 33 O X -0.0045 -0.0006 0.0190 0.0132 -0.0029 -0.0153 Y 0.0043 -0.0007 -0.0181 -0.0139 0.0024 0.0140 Z -0.0192 0.0143 0.0101 0.0340 -0.0268 -0.0093 AT. 34 O X -0.0045 0.0006 0.0190 -0.0132 -0.0029 0.0153 Y -0.0043 -0.0007 0.0181 -0.0139 -0.0024 0.0140 Z 0.0192 0.0143 -0.0101 0.0340 0.0268 -0.0093 AT. 35 O X -0.0045 0.0006 0.0190 0.0132 0.0029 0.0153 Y -0.0043 -0.0007 0.0181 0.0139 0.0024 0.0140 Z -0.0192 -0.0143 0.0101 0.0340 0.0268 0.0093 AT. 36 O X -0.0045 -0.0006 0.0190 -0.0132 0.0029 -0.0153 Y 0.0043 -0.0007 -0.0181 0.0139 -0.0024 0.0140 Z 0.0192 -0.0143 -0.0101 0.0340 -0.0268 0.0093 AT. 37 O X 0.0045 -0.0008 0.0008 -0.0059 -0.0066 0.0012 Y 0.0175 -0.0040 0.0065 -0.0119 -0.0086 -0.0096 Z -0.0026 0.0035 -0.0123 0.0053 0.0084 0.0070 AT. 38 O X 0.0045 0.0008 0.0008 0.0059 -0.0066 -0.0012 Y -0.0175 -0.0040 -0.0065 -0.0119 0.0086 -0.0096 Z 0.0026 0.0035 0.0123 0.0053 -0.0084 0.0070 AT. 39 O X 0.0045 0.0008 0.0008 -0.0059 0.0066 -0.0012 Y -0.0175 -0.0040 -0.0065 0.0119 -0.0086 -0.0096 Z -0.0026 -0.0035 -0.0123 0.0053 -0.0084 -0.0070 AT. 40 O X 0.0045 -0.0008 0.0008 0.0059 0.0066 0.0012 Y 0.0175 -0.0040 0.0065 0.0119 0.0086 -0.0096 Z 0.0026 -0.0035 0.0123 0.0053 0.0084 -0.0070 AT. 41 O X 0.0252 0.0173 -0.0037 0.0109 0.0010 0.0216 Y 0.0133 0.0107 0.0029 -0.0067 -0.0122 -0.0023 Z 0.0383 0.0337 0.0011 -0.0140 -0.0273 0.0053 AT. 42 O X 0.0252 -0.0173 -0.0037 -0.0109 0.0010 -0.0216 Y -0.0133 0.0107 -0.0029 -0.0067 0.0122 -0.0023 Z -0.0383 0.0337 -0.0011 -0.0140 0.0273 0.0053 AT. 43 O X 0.0252 -0.0173 -0.0037 0.0109 -0.0010 -0.0216 Y -0.0133 0.0107 -0.0029 0.0067 -0.0122 -0.0023 Z 0.0383 -0.0337 0.0011 -0.0140 0.0273 -0.0053 AT. 44 O X 0.0252 0.0173 -0.0037 -0.0109 -0.0010 0.0216 Y 0.0133 0.0107 0.0029 0.0067 0.0122 -0.0023 Z -0.0383 -0.0337 -0.0011 -0.0140 -0.0273 -0.0053 AT. 45 O X -0.0048 0.0145 -0.0277 0.0148 0.0061 0.0271 Y -0.0072 -0.0077 -0.0020 0.0150 0.0088 0.0248 Z 0.0077 -0.0235 -0.0037 -0.0112 -0.0033 -0.0015 AT. 46 O X -0.0048 -0.0145 -0.0277 -0.0148 0.0061 -0.0271 Y 0.0072 -0.0077 0.0020 0.0150 -0.0088 0.0248 Z -0.0077 -0.0235 0.0037 -0.0112 0.0033 -0.0015 AT. 47 O X -0.0048 -0.0145 -0.0277 0.0148 -0.0061 -0.0271 Y 0.0072 -0.0077 0.0020 -0.0150 0.0088 0.0248 Z 0.0077 0.0235 -0.0037 -0.0112 0.0033 0.0015 AT. 48 O X -0.0048 0.0145 -0.0277 -0.0148 -0.0061 0.0271 Y -0.0072 -0.0077 -0.0020 -0.0150 -0.0088 0.0248 Z -0.0077 0.0235 0.0037 -0.0112 -0.0033 0.0015 FREQ(CM**-1) 362.81 374.10 387.07 387.11 397.00 398.01 AT. 1 CA X -0.0078 -0.0210 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 -0.0026 0.0039 -0.0001 -0.0005 Z 0.0000 0.0000 -0.0058 -0.0018 0.0015 0.0022 AT. 2 CA X -0.0078 0.0210 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0026 0.0039 -0.0001 0.0005 Z 0.0000 0.0000 -0.0058 0.0018 -0.0015 0.0022 AT. 3 CA X -0.0062 0.0000 0.0000 -0.0030 0.0082 0.0000 Y -0.0022 0.0000 0.0000 0.0017 0.0041 0.0000 Z 0.0000 -0.0029 -0.0006 0.0000 0.0000 -0.0062 AT. 4 CA X -0.0062 0.0000 0.0000 0.0030 -0.0082 0.0000 Y 0.0022 0.0000 0.0000 0.0017 0.0041 0.0000 Z 0.0000 0.0029 -0.0006 0.0000 0.0000 -0.0062 AT. 5 CA X 0.0084 -0.0042 0.0031 0.0055 -0.0063 -0.0013 Y 0.0110 0.0009 0.0047 0.0052 -0.0091 -0.0085 Z 0.0159 -0.0040 0.0042 0.0099 -0.0115 -0.0065 AT. 6 CA X 0.0084 -0.0042 -0.0031 -0.0055 0.0063 0.0013 Y -0.0110 -0.0009 0.0047 0.0052 -0.0091 -0.0085 Z -0.0159 0.0040 0.0042 0.0099 -0.0115 -0.0065 AT. 7 CA X 0.0084 0.0042 0.0031 -0.0055 0.0063 -0.0013 Y -0.0110 0.0009 -0.0047 0.0052 -0.0091 0.0085 Z 0.0159 0.0040 0.0042 -0.0099 0.0115 -0.0065 AT. 8 CA X 0.0084 0.0042 -0.0031 0.0055 -0.0063 0.0013 Y 0.0110 -0.0009 -0.0047 0.0052 -0.0091 0.0085 Z -0.0159 -0.0040 0.0042 -0.0099 0.0115 -0.0065 AT. 9 CA X -0.0006 -0.0046 -0.0063 0.0100 -0.0008 0.0010 Y -0.0051 0.0046 -0.0119 0.0095 -0.0047 -0.0014 Z 0.0043 0.0019 -0.0082 0.0112 -0.0026 0.0037 AT. 10 CA X -0.0006 -0.0046 0.0063 -0.0100 0.0008 -0.0010 Y 0.0051 -0.0046 -0.0119 0.0095 -0.0047 -0.0014 Z -0.0043 -0.0019 -0.0082 0.0112 -0.0026 0.0037 AT. 11 CA X -0.0006 0.0046 -0.0063 -0.0100 0.0008 0.0010 Y 0.0051 0.0046 0.0119 0.0095 -0.0047 0.0014 Z 0.0043 -0.0019 -0.0082 -0.0112 0.0026 0.0037 AT. 12 CA X -0.0006 0.0046 0.0063 0.0100 -0.0008 -0.0010 Y -0.0051 -0.0046 0.0119 0.0095 -0.0047 0.0014 Z -0.0043 0.0019 -0.0082 -0.0112 0.0026 0.0037 AT. 13 SI X 0.0000 0.0000 0.0000 -0.0104 -0.0005 0.0000 Y -0.0019 0.0000 0.0000 -0.0006 0.0024 0.0000 Z 0.0000 -0.0021 -0.0079 0.0000 0.0000 0.0035 AT. 14 SI X 0.0000 0.0000 0.0000 0.0104 0.0005 0.0000 Y 0.0019 0.0000 0.0000 -0.0006 0.0024 0.0000 Z 0.0000 0.0021 -0.0079 0.0000 0.0000 0.0035 AT. 15 SI X -0.0054 -0.0100 -0.0046 0.0066 -0.0069 -0.0016 Y 0.0015 -0.0032 0.0019 0.0005 0.0036 -0.0044 Z -0.0122 -0.0045 0.0015 0.0010 -0.0083 0.0033 AT. 16 SI X -0.0054 -0.0100 0.0046 -0.0066 0.0069 0.0016 Y -0.0015 0.0032 0.0019 0.0005 0.0036 -0.0044 Z 0.0122 0.0045 0.0015 0.0010 -0.0083 0.0033 AT. 17 SI X -0.0054 0.0100 -0.0046 -0.0066 0.0069 -0.0016 Y -0.0015 -0.0032 -0.0019 0.0005 0.0036 0.0044 Z -0.0122 0.0045 0.0015 -0.0010 0.0083 0.0033 AT. 18 SI X -0.0054 0.0100 0.0046 0.0066 -0.0069 0.0016 Y 0.0015 0.0032 -0.0019 0.0005 0.0036 0.0044 Z 0.0122 -0.0045 0.0015 -0.0010 0.0083 0.0033 AT. 19 SI X 0.0130 0.0231 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0059 -0.0088 0.0036 -0.0001 Z 0.0000 0.0000 0.0045 -0.0041 0.0068 -0.0137 AT. 20 SI X 0.0130 -0.0231 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 -0.0059 -0.0088 0.0036 0.0001 Z 0.0000 0.0000 0.0045 0.0041 -0.0068 -0.0137 AT. 21 O X -0.0013 -0.0083 -0.0010 -0.0093 0.0018 0.0122 Y -0.0008 -0.0100 -0.0089 0.0085 0.0134 0.0236 Z 0.0013 -0.0004 -0.0037 -0.0033 -0.0045 0.0003 AT. 22 O X -0.0013 -0.0083 0.0010 0.0093 -0.0018 -0.0122 Y 0.0008 0.0100 -0.0089 0.0085 0.0134 0.0236 Z -0.0013 0.0004 -0.0037 -0.0033 -0.0045 0.0003 AT. 23 O X -0.0013 0.0083 -0.0010 0.0093 -0.0018 0.0122 Y 0.0008 -0.0100 0.0089 0.0085 0.0134 -0.0236 Z 0.0013 0.0004 -0.0037 0.0033 0.0045 0.0003 AT. 24 O X -0.0013 0.0083 0.0010 -0.0093 0.0018 -0.0122 Y -0.0008 0.0100 0.0089 0.0085 0.0134 -0.0236 Z -0.0013 -0.0004 -0.0037 0.0033 0.0045 0.0003 AT. 25 O X 0.0060 0.0000 0.0000 0.0016 0.0052 0.0000 Y -0.0172 0.0000 0.0000 -0.0265 -0.0177 0.0000 Z 0.0000 -0.0030 -0.0102 0.0000 0.0000 0.0132 AT. 26 O X 0.0060 0.0000 0.0000 -0.0016 -0.0052 0.0000 Y 0.0172 0.0000 0.0000 -0.0265 -0.0177 0.0000 Z 0.0000 0.0030 -0.0102 0.0000 0.0000 0.0132 AT. 27 O X 0.0072 0.0000 0.0000 0.0191 0.0125 0.0000 Y -0.0031 0.0000 0.0000 -0.0017 0.0038 0.0000 Z 0.0000 0.0057 0.0116 0.0000 0.0000 -0.0204 AT. 28 O X 0.0072 0.0000 0.0000 -0.0191 -0.0125 0.0000 Y 0.0031 0.0000 0.0000 -0.0017 0.0038 0.0000 Z 0.0000 -0.0057 0.0116 0.0000 0.0000 -0.0204 AT. 29 O X 0.0029 -0.0019 0.0131 -0.0007 -0.0150 0.0170 Y 0.0264 0.0301 0.0079 -0.0117 -0.0161 0.0186 Z 0.0055 0.0176 0.0131 -0.0080 -0.0236 0.0245 AT. 30 O X 0.0029 -0.0019 -0.0131 0.0007 0.0150 -0.0170 Y -0.0264 -0.0301 0.0079 -0.0117 -0.0161 0.0186 Z -0.0055 -0.0176 0.0131 -0.0080 -0.0236 0.0245 AT. 31 O X 0.0029 0.0019 0.0131 0.0007 0.0150 0.0170 Y -0.0264 0.0301 -0.0079 -0.0117 -0.0161 -0.0186 Z 0.0055 -0.0176 0.0131 0.0080 0.0236 0.0245 AT. 32 O X 0.0029 0.0019 -0.0131 -0.0007 -0.0150 -0.0170 Y 0.0264 -0.0301 -0.0079 -0.0117 -0.0161 -0.0186 Z -0.0055 0.0176 0.0131 0.0080 0.0236 0.0245 AT. 33 O X -0.0092 0.0140 -0.0027 -0.0055 -0.0040 -0.0081 Y 0.0059 -0.0175 -0.0058 0.0008 0.0284 0.0275 Z -0.0220 0.0149 -0.0010 -0.0038 0.0134 0.0166 AT. 34 O X -0.0092 0.0140 0.0027 0.0055 0.0040 0.0081 Y -0.0059 0.0175 -0.0058 0.0008 0.0284 0.0275 Z 0.0220 -0.0149 -0.0010 -0.0038 0.0134 0.0166 AT. 35 O X -0.0092 -0.0140 -0.0027 0.0055 0.0040 -0.0081 Y -0.0059 -0.0175 0.0058 0.0008 0.0284 -0.0275 Z -0.0220 -0.0149 -0.0010 0.0038 -0.0134 0.0166 AT. 36 O X -0.0092 -0.0140 0.0027 -0.0055 -0.0040 0.0081 Y 0.0059 0.0175 0.0058 0.0008 0.0284 -0.0275 Z 0.0220 0.0149 -0.0010 0.0038 -0.0134 0.0166 AT. 37 O X 0.0101 0.0084 0.0072 -0.0001 -0.0203 0.0132 Y -0.0116 -0.0181 -0.0037 0.0036 -0.0047 0.0049 Z -0.0108 -0.0032 -0.0114 0.0093 0.0105 -0.0113 AT. 38 O X 0.0101 0.0084 -0.0072 0.0001 0.0203 -0.0132 Y 0.0116 0.0181 -0.0037 0.0036 -0.0047 0.0049 Z 0.0108 0.0032 -0.0114 0.0093 0.0105 -0.0113 AT. 39 O X 0.0101 -0.0084 0.0072 0.0001 0.0203 0.0132 Y 0.0116 -0.0181 0.0037 0.0036 -0.0047 -0.0049 Z -0.0108 0.0032 -0.0114 -0.0093 -0.0105 -0.0113 AT. 40 O X 0.0101 -0.0084 -0.0072 -0.0001 -0.0203 -0.0132 Y -0.0116 0.0181 0.0037 0.0036 -0.0047 -0.0049 Z 0.0108 -0.0032 -0.0114 -0.0093 -0.0105 -0.0113 AT. 41 O X -0.0310 -0.0224 -0.0117 0.0027 0.0194 -0.0184 Y 0.0032 -0.0041 0.0021 -0.0002 0.0067 -0.0058 Z 0.0036 -0.0059 0.0014 -0.0049 0.0041 -0.0042 AT. 42 O X -0.0310 -0.0224 0.0117 -0.0027 -0.0194 0.0184 Y -0.0032 0.0041 0.0021 -0.0002 0.0067 -0.0058 Z -0.0036 0.0059 0.0014 -0.0049 0.0041 -0.0042 AT. 43 O X -0.0310 0.0224 -0.0117 -0.0027 -0.0194 -0.0184 Y -0.0032 -0.0041 -0.0021 -0.0002 0.0067 0.0058 Z 0.0036 0.0059 0.0014 0.0049 -0.0041 -0.0042 AT. 44 O X -0.0310 0.0224 0.0117 0.0027 0.0194 0.0184 Y 0.0032 0.0041 -0.0021 -0.0002 0.0067 0.0058 Z -0.0036 -0.0059 0.0014 0.0049 -0.0041 -0.0042 AT. 45 O X 0.0177 0.0199 0.0423 -0.0362 -0.0022 0.0005 Y 0.0106 0.0042 0.0277 -0.0235 -0.0029 -0.0039 Z -0.0081 -0.0078 0.0191 -0.0211 0.0120 -0.0068 AT. 46 O X 0.0177 0.0199 -0.0423 0.0362 0.0022 -0.0005 Y -0.0106 -0.0042 0.0277 -0.0235 -0.0029 -0.0039 Z 0.0081 0.0078 0.0191 -0.0211 0.0120 -0.0068 AT. 47 O X 0.0177 -0.0199 0.0423 0.0362 0.0022 0.0005 Y -0.0106 0.0042 -0.0277 -0.0235 -0.0029 0.0039 Z -0.0081 0.0078 0.0191 0.0211 -0.0120 -0.0068 AT. 48 O X 0.0177 -0.0199 -0.0423 -0.0362 -0.0022 -0.0005 Y 0.0106 -0.0042 -0.0277 -0.0235 -0.0029 0.0039 Z 0.0081 -0.0078 0.0191 0.0211 -0.0120 -0.0068 FREQ(CM**-1) 399.43 412.91 412.92 420.72 424.87 430.88 AT. 1 CA X -0.0066 0.0043 0.0000 0.0000 0.0078 0.0000 Y 0.0000 0.0000 0.0013 -0.0009 0.0000 -0.0020 Z 0.0000 0.0000 -0.0008 -0.0002 0.0000 0.0082 AT. 2 CA X -0.0066 -0.0043 0.0000 0.0000 -0.0078 0.0000 Y 0.0000 0.0000 0.0013 0.0009 0.0000 0.0020 Z 0.0000 0.0000 0.0008 -0.0002 0.0000 0.0082 AT. 3 CA X 0.0007 0.0000 -0.0046 0.0000 0.0000 0.0000 Y 0.0070 0.0000 -0.0018 0.0000 0.0000 0.0000 Z 0.0000 0.0025 0.0000 0.0053 -0.0042 0.0008 AT. 4 CA X 0.0007 0.0000 0.0046 0.0000 0.0000 0.0000 Y -0.0070 0.0000 -0.0018 0.0000 0.0000 0.0000 Z 0.0000 -0.0025 0.0000 0.0053 0.0042 0.0008 AT. 5 CA X 0.0031 -0.0034 0.0044 -0.0015 0.0034 -0.0003 Y 0.0049 -0.0002 -0.0019 -0.0006 0.0055 -0.0033 Z 0.0053 0.0023 -0.0002 0.0017 0.0054 -0.0054 AT. 6 CA X 0.0031 -0.0034 -0.0044 0.0015 0.0034 0.0003 Y -0.0049 0.0002 -0.0019 -0.0006 -0.0055 -0.0033 Z -0.0053 -0.0023 -0.0002 0.0017 -0.0054 -0.0054 AT. 7 CA X 0.0031 0.0034 -0.0044 -0.0015 -0.0034 -0.0003 Y -0.0049 -0.0002 -0.0019 0.0006 0.0055 0.0033 Z 0.0053 -0.0023 0.0002 0.0017 -0.0054 -0.0054 AT. 8 CA X 0.0031 0.0034 0.0044 0.0015 -0.0034 0.0003 Y 0.0049 0.0002 -0.0019 0.0006 -0.0055 0.0033 Z -0.0053 0.0023 0.0002 0.0017 0.0054 -0.0054 AT. 9 CA X 0.0014 -0.0003 0.0046 -0.0040 0.0041 -0.0025 Y 0.0005 -0.0013 0.0049 -0.0061 0.0034 0.0020 Z -0.0019 0.0028 -0.0004 0.0000 -0.0014 -0.0060 AT. 10 CA X 0.0014 -0.0003 -0.0046 0.0040 0.0041 0.0025 Y -0.0005 0.0013 0.0049 -0.0061 -0.0034 0.0020 Z 0.0019 -0.0028 -0.0004 0.0000 0.0014 -0.0060 AT. 11 CA X 0.0014 0.0003 -0.0046 -0.0040 -0.0041 -0.0025 Y -0.0005 -0.0013 0.0049 0.0061 0.0034 -0.0020 Z -0.0019 -0.0028 0.0004 0.0000 0.0014 -0.0060 AT. 12 CA X 0.0014 0.0003 0.0046 0.0040 -0.0041 0.0025 Y 0.0005 0.0013 0.0049 0.0061 -0.0034 -0.0020 Z 0.0019 0.0028 0.0004 0.0000 -0.0014 -0.0060 AT. 13 SI X 0.0022 0.0000 -0.0044 0.0000 0.0000 0.0000 Y -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 Z 0.0000 0.0038 0.0000 -0.0016 0.0002 0.0093 AT. 14 SI X 0.0022 0.0000 0.0044 0.0000 0.0000 0.0000 Y 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 Z 0.0000 -0.0038 0.0000 -0.0016 -0.0002 0.0093 AT. 15 SI X -0.0065 0.0028 0.0054 0.0007 0.0078 0.0152 Y 0.0047 -0.0041 0.0007 0.0008 0.0012 -0.0018 Z 0.0002 -0.0003 -0.0027 -0.0008 -0.0002 0.0006 AT. 16 SI X -0.0065 0.0028 -0.0054 -0.0007 0.0078 -0.0152 Y -0.0047 0.0041 0.0007 0.0008 -0.0012 -0.0018 Z -0.0002 0.0003 -0.0027 -0.0008 0.0002 0.0006 AT. 17 SI X -0.0065 -0.0028 -0.0054 0.0007 -0.0078 0.0152 Y -0.0047 -0.0041 0.0007 -0.0008 0.0012 0.0018 Z 0.0002 0.0003 0.0027 -0.0008 0.0002 0.0006 AT. 18 SI X -0.0065 -0.0028 0.0054 -0.0007 -0.0078 -0.0152 Y 0.0047 0.0041 0.0007 -0.0008 -0.0012 0.0018 Z -0.0002 -0.0003 0.0027 -0.0008 -0.0002 0.0006 AT. 19 SI X 0.0082 -0.0095 0.0000 0.0000 -0.0160 0.0000 Y 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0104 Z 0.0000 0.0000 0.0013 0.0149 0.0000 0.0211 AT. 20 SI X 0.0082 0.0095 0.0000 0.0000 0.0160 0.0000 Y 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0104 Z 0.0000 0.0000 -0.0013 0.0149 0.0000 0.0211 AT. 21 O X 0.0079 0.0093 0.0133 0.0130 -0.0119 -0.0044 Y -0.0259 0.0382 -0.0252 0.0441 -0.0307 -0.0066 Z 0.0128 -0.0031 0.0168 -0.0073 0.0018 0.0084 AT. 22 O X 0.0079 0.0093 -0.0133 -0.0130 -0.0119 0.0044 Y 0.0259 -0.0382 -0.0252 0.0441 0.0307 -0.0066 Z -0.0128 0.0031 0.0168 -0.0073 -0.0018 0.0084 AT. 23 O X 0.0079 -0.0093 -0.0133 0.0130 0.0119 -0.0044 Y 0.0259 0.0382 -0.0252 -0.0441 -0.0307 0.0066 Z 0.0128 0.0031 -0.0168 -0.0073 -0.0018 0.0084 AT. 24 O X 0.0079 -0.0093 0.0133 -0.0130 0.0119 0.0044 Y -0.0259 -0.0382 -0.0252 -0.0441 0.0307 0.0066 Z -0.0128 -0.0031 -0.0168 -0.0073 0.0018 0.0084 AT. 25 O X -0.0132 0.0000 -0.0178 0.0000 0.0000 0.0000 Y 0.0473 0.0000 0.0538 0.0000 0.0000 0.0000 Z 0.0000 0.0203 0.0000 0.0222 -0.0157 -0.0108 AT. 26 O X -0.0132 0.0000 0.0178 0.0000 0.0000 0.0000 Y -0.0473 0.0000 0.0538 0.0000 0.0000 0.0000 Z 0.0000 -0.0203 0.0000 0.0222 0.0157 -0.0108 AT. 27 O X -0.0307 0.0000 -0.0349 0.0000 0.0000 0.0000 Y -0.0015 0.0000 0.0007 0.0000 0.0000 0.0000 Z 0.0000 -0.0358 0.0000 -0.0348 0.0267 0.0016 AT. 28 O X -0.0307 0.0000 0.0349 0.0000 0.0000 0.0000 Y 0.0015 0.0000 0.0007 0.0000 0.0000 0.0000 Z 0.0000 0.0358 0.0000 -0.0348 -0.0267 0.0016 AT. 29 O X -0.0014 0.0065 -0.0106 -0.0091 0.0121 -0.0160 Y -0.0123 0.0166 -0.0106 -0.0086 0.0062 0.0215 Z -0.0049 0.0089 -0.0143 -0.0130 0.0052 -0.0103 AT. 30 O X -0.0014 0.0065 0.0106 0.0091 0.0121 0.0160 Y 0.0123 -0.0166 -0.0106 -0.0086 -0.0062 0.0215 Z 0.0049 -0.0089 -0.0143 -0.0130 -0.0052 -0.0103 AT. 31 O X -0.0014 -0.0065 0.0106 -0.0091 -0.0121 -0.0160 Y 0.0123 0.0166 -0.0106 0.0086 0.0062 -0.0215 Z -0.0049 -0.0089 0.0143 -0.0130 -0.0052 -0.0103 AT. 32 O X -0.0014 -0.0065 -0.0106 0.0091 -0.0121 0.0160 Y -0.0123 -0.0166 -0.0106 0.0086 -0.0062 -0.0215 Z 0.0049 0.0089 0.0143 -0.0130 0.0052 -0.0103 AT. 33 O X -0.0037 -0.0007 -0.0074 0.0070 0.0004 0.0132 Y -0.0164 -0.0167 0.0103 -0.0189 -0.0211 0.0089 Z -0.0179 -0.0074 -0.0014 -0.0013 -0.0201 -0.0037 AT. 34 O X -0.0037 -0.0007 0.0074 -0.0070 0.0004 -0.0132 Y 0.0164 0.0167 0.0103 -0.0189 0.0211 0.0089 Z 0.0179 0.0074 -0.0014 -0.0013 0.0201 -0.0037 AT. 35 O X -0.0037 0.0007 0.0074 0.0070 -0.0004 0.0132 Y 0.0164 -0.0167 0.0103 0.0189 -0.0211 -0.0089 Z -0.0179 0.0074 0.0014 -0.0013 0.0201 -0.0037 AT. 36 O X -0.0037 0.0007 -0.0074 -0.0070 -0.0004 -0.0132 Y -0.0164 0.0167 0.0103 0.0189 0.0211 -0.0089 Z 0.0179 -0.0074 0.0014 -0.0013 -0.0201 -0.0037 AT. 37 O X -0.0114 0.0147 -0.0048 -0.0016 0.0138 0.0150 Y -0.0036 0.0040 -0.0023 -0.0079 0.0138 -0.0168 Z 0.0112 -0.0145 0.0074 0.0027 -0.0111 0.0023 AT. 38 O X -0.0114 0.0147 0.0048 0.0016 0.0138 -0.0150 Y 0.0036 -0.0040 -0.0023 -0.0079 -0.0138 -0.0168 Z -0.0112 0.0145 0.0074 0.0027 0.0111 0.0023 AT. 39 O X -0.0114 -0.0147 0.0048 -0.0016 -0.0138 0.0150 Y 0.0036 0.0040 -0.0023 0.0079 0.0138 0.0168 Z 0.0112 0.0145 -0.0074 0.0027 0.0111 0.0023 AT. 40 O X -0.0114 -0.0147 -0.0048 0.0016 -0.0138 -0.0150 Y -0.0036 -0.0040 -0.0023 0.0079 -0.0138 0.0168 Z -0.0112 -0.0145 -0.0074 0.0027 -0.0111 0.0023 AT. 41 O X 0.0085 -0.0162 0.0076 0.0029 -0.0168 -0.0220 Y 0.0064 -0.0047 0.0008 0.0009 0.0006 -0.0042 Z -0.0067 0.0089 0.0026 0.0015 -0.0004 0.0115 AT. 42 O X 0.0085 -0.0162 -0.0076 -0.0029 -0.0168 0.0220 Y -0.0064 0.0047 0.0008 0.0009 -0.0006 -0.0042 Z 0.0067 -0.0089 0.0026 0.0015 0.0004 0.0115 AT. 43 O X 0.0085 0.0162 -0.0076 0.0029 0.0168 -0.0220 Y -0.0064 -0.0047 0.0008 -0.0009 0.0006 0.0042 Z -0.0067 -0.0089 -0.0026 0.0015 0.0004 0.0115 AT. 44 O X 0.0085 0.0162 0.0076 -0.0029 0.0168 0.0220 Y 0.0064 0.0047 0.0008 -0.0009 -0.0006 0.0042 Z 0.0067 0.0089 -0.0026 0.0015 -0.0004 0.0115 AT. 45 O X 0.0205 -0.0185 -0.0121 0.0054 -0.0182 -0.0078 Y 0.0067 -0.0013 -0.0056 0.0146 -0.0016 0.0201 Z 0.0015 -0.0065 -0.0060 0.0030 -0.0006 -0.0138 AT. 46 O X 0.0205 -0.0185 0.0121 -0.0054 -0.0182 0.0078 Y -0.0067 0.0013 -0.0056 0.0146 0.0016 0.0201 Z -0.0015 0.0065 -0.0060 0.0030 0.0006 -0.0138 AT. 47 O X 0.0205 0.0185 0.0121 0.0054 0.0182 -0.0078 Y -0.0067 -0.0013 -0.0056 -0.0146 -0.0016 -0.0201 Z 0.0015 0.0065 0.0060 0.0030 0.0006 -0.0138 AT. 48 O X 0.0205 0.0185 -0.0121 -0.0054 0.0182 0.0078 Y 0.0067 0.0013 -0.0056 -0.0146 0.0016 -0.0201 Z -0.0015 -0.0065 0.0060 0.0030 -0.0006 -0.0138 FREQ(CM**-1) 432.50 437.99 472.31 476.71 481.05 482.64 AT. 1 CA X 0.0047 0.0000 0.0000 -0.0062 0.0000 0.0009 Y 0.0000 -0.0011 -0.0006 0.0000 -0.0027 0.0000 Z 0.0000 0.0033 0.0022 0.0000 0.0026 0.0000 AT. 2 CA X 0.0047 0.0000 0.0000 0.0062 0.0000 0.0009 Y 0.0000 -0.0011 0.0006 0.0000 -0.0027 0.0000 Z 0.0000 -0.0033 0.0022 0.0000 -0.0026 0.0000 AT. 3 CA X 0.0000 -0.0049 0.0000 0.0000 0.0028 -0.0008 Y 0.0013 0.0016 0.0000 0.0000 -0.0003 0.0026 Z 0.0000 0.0000 0.0020 -0.0008 0.0000 0.0000 AT. 4 CA X 0.0000 0.0049 0.0000 0.0000 -0.0028 -0.0008 Y -0.0013 0.0016 0.0000 0.0000 -0.0003 -0.0026 Z 0.0000 0.0000 0.0020 0.0008 0.0000 0.0000 AT. 5 CA X 0.0020 0.0036 0.0015 -0.0006 -0.0014 0.0013 Y -0.0045 -0.0011 0.0007 -0.0005 -0.0017 0.0026 Z -0.0069 0.0000 -0.0007 -0.0021 -0.0035 0.0032 AT. 6 CA X 0.0020 -0.0036 -0.0015 -0.0006 0.0014 0.0013 Y 0.0045 -0.0011 0.0007 0.0005 -0.0017 -0.0026 Z 0.0069 0.0000 -0.0007 0.0021 -0.0035 -0.0032 AT. 7 CA X 0.0020 -0.0036 0.0015 0.0006 0.0014 0.0013 Y 0.0045 -0.0011 -0.0007 -0.0005 -0.0017 -0.0026 Z -0.0069 0.0000 -0.0007 0.0021 0.0035 0.0032 AT. 8 CA X 0.0020 0.0036 -0.0015 0.0006 -0.0014 0.0013 Y -0.0045 -0.0011 -0.0007 0.0005 -0.0017 0.0026 Z 0.0069 0.0000 -0.0007 -0.0021 0.0035 -0.0032 AT. 9 CA X -0.0006 -0.0049 -0.0026 -0.0028 -0.0008 0.0008 Y 0.0005 0.0012 -0.0006 0.0009 0.0018 -0.0042 Z -0.0017 0.0057 0.0003 0.0056 -0.0022 0.0013 AT. 10 CA X -0.0006 0.0049 0.0026 -0.0028 0.0008 0.0008 Y -0.0005 0.0012 -0.0006 -0.0009 0.0018 0.0042 Z 0.0017 0.0057 0.0003 -0.0056 -0.0022 -0.0013 AT. 11 CA X -0.0006 0.0049 -0.0026 0.0028 0.0008 0.0008 Y -0.0005 0.0012 0.0006 0.0009 0.0018 0.0042 Z -0.0017 -0.0057 0.0003 -0.0056 0.0022 0.0013 AT. 12 CA X -0.0006 -0.0049 0.0026 0.0028 -0.0008 0.0008 Y 0.0005 0.0012 0.0006 -0.0009 0.0018 -0.0042 Z 0.0017 -0.0057 0.0003 0.0056 0.0022 -0.0013 AT. 13 SI X 0.0033 0.0024 0.0000 0.0000 -0.0119 -0.0034 Y -0.0028 0.0033 0.0000 0.0000 0.0023 0.0001 Z 0.0000 0.0000 -0.0174 -0.0104 0.0000 0.0000 AT. 14 SI X 0.0033 -0.0024 0.0000 0.0000 0.0119 -0.0034 Y 0.0028 0.0033 0.0000 0.0000 0.0023 -0.0001 Z 0.0000 0.0000 -0.0174 0.0104 0.0000 0.0000 AT. 15 SI X 0.0078 -0.0106 -0.0007 -0.0017 -0.0001 -0.0040 Y 0.0008 0.0032 -0.0102 0.0098 0.0098 0.0130 Z 0.0042 0.0057 -0.0201 0.0123 0.0183 0.0011 AT. 16 SI X 0.0078 0.0106 0.0007 -0.0017 0.0001 -0.0040 Y -0.0008 0.0032 -0.0102 -0.0098 0.0098 -0.0130 Z -0.0042 0.0057 -0.0201 -0.0123 0.0183 -0.0011 AT. 17 SI X 0.0078 0.0106 -0.0007 0.0017 0.0001 -0.0040 Y -0.0008 0.0032 0.0102 0.0098 0.0098 -0.0130 Z 0.0042 -0.0057 -0.0201 -0.0123 -0.0183 0.0011 AT. 18 SI X 0.0078 -0.0106 0.0007 0.0017 -0.0001 -0.0040 Y 0.0008 0.0032 0.0102 -0.0098 0.0098 0.0130 Z -0.0042 -0.0057 -0.0201 0.0123 -0.0183 -0.0011 AT. 19 SI X -0.0024 0.0000 0.0000 0.0127 0.0000 0.0002 Y 0.0000 0.0030 0.0162 0.0000 -0.0173 0.0000 Z 0.0000 -0.0293 -0.0049 0.0000 0.0135 0.0000 AT. 20 SI X -0.0024 0.0000 0.0000 -0.0127 0.0000 0.0002 Y 0.0000 0.0030 -0.0162 0.0000 -0.0173 0.0000 Z 0.0000 0.0293 -0.0049 0.0000 -0.0135 0.0000 AT. 21 O X 0.0085 -0.0028 0.0134 0.0097 0.0096 0.0013 Y -0.0166 -0.0042 -0.0041 0.0041 0.0018 0.0032 Z 0.0049 0.0002 -0.0062 -0.0061 0.0096 0.0021 AT. 22 O X 0.0085 0.0028 -0.0134 0.0097 -0.0096 0.0013 Y 0.0166 -0.0042 -0.0041 -0.0041 0.0018 -0.0032 Z -0.0049 0.0002 -0.0062 0.0061 0.0096 -0.0021 AT. 23 O X 0.0085 0.0028 0.0134 -0.0097 -0.0096 0.0013 Y 0.0166 -0.0042 0.0041 0.0041 0.0018 -0.0032 Z 0.0049 -0.0002 -0.0062 0.0061 -0.0096 0.0021 AT. 24 O X 0.0085 -0.0028 -0.0134 -0.0097 0.0096 0.0013 Y -0.0166 -0.0042 0.0041 -0.0041 0.0018 0.0032 Z -0.0049 -0.0002 -0.0062 -0.0061 -0.0096 -0.0021 AT. 25 O X -0.0076 0.0057 0.0000 0.0000 -0.0112 -0.0007 Y 0.0413 0.0072 0.0000 0.0000 -0.0032 -0.0121 Z 0.0000 0.0000 0.0148 0.0116 0.0000 0.0000 AT. 26 O X -0.0076 -0.0057 0.0000 0.0000 0.0112 -0.0007 Y -0.0413 0.0072 0.0000 0.0000 -0.0032 0.0121 Z 0.0000 0.0000 0.0148 -0.0116 0.0000 0.0000 AT. 27 O X -0.0229 -0.0044 0.0000 0.0000 0.0099 0.0043 Y -0.0029 0.0040 0.0000 0.0000 0.0035 -0.0013 Z 0.0000 0.0000 0.0148 0.0079 0.0000 0.0000 AT. 28 O X -0.0229 0.0044 0.0000 0.0000 -0.0099 0.0043 Y 0.0029 0.0040 0.0000 0.0000 0.0035 0.0013 Z 0.0000 0.0000 0.0148 -0.0079 0.0000 0.0000 AT. 29 O X 0.0068 0.0180 0.0052 -0.0063 -0.0073 0.0064 Y 0.0203 -0.0240 0.0225 -0.0239 -0.0204 -0.0280 Z 0.0096 0.0144 -0.0017 -0.0030 -0.0011 -0.0088 AT. 30 O X 0.0068 -0.0180 -0.0052 -0.0063 0.0073 0.0064 Y -0.0203 -0.0240 0.0225 0.0239 -0.0204 0.0280 Z -0.0096 0.0144 -0.0017 0.0030 -0.0011 0.0088 AT. 31 O X 0.0068 -0.0180 0.0052 0.0063 0.0073 0.0064 Y -0.0203 -0.0240 -0.0225 -0.0239 -0.0204 0.0280 Z 0.0096 -0.0144 -0.0017 0.0030 0.0011 -0.0088 AT. 32 O X 0.0068 0.0180 -0.0052 0.0063 -0.0073 0.0064 Y 0.0203 -0.0240 -0.0225 0.0239 -0.0204 -0.0280 Z -0.0096 -0.0144 -0.0017 -0.0030 0.0011 0.0088 AT. 33 O X -0.0023 0.0089 0.0121 0.0123 0.0137 -0.0177 Y 0.0293 0.0059 -0.0082 -0.0144 -0.0058 0.0215 Z 0.0048 -0.0093 0.0153 0.0152 0.0216 -0.0007 AT. 34 O X -0.0023 -0.0089 -0.0121 0.0123 -0.0137 -0.0177 Y -0.0293 0.0059 -0.0082 0.0144 -0.0058 -0.0215 Z -0.0048 -0.0093 0.0153 -0.0152 0.0216 0.0007 AT. 35 O X -0.0023 -0.0089 0.0121 -0.0123 -0.0137 -0.0177 Y -0.0293 0.0059 0.0082 -0.0144 -0.0058 -0.0215 Z 0.0048 0.0093 0.0153 -0.0152 -0.0216 -0.0007 AT. 36 O X -0.0023 0.0089 -0.0121 -0.0123 0.0137 -0.0177 Y 0.0293 0.0059 0.0082 0.0144 -0.0058 0.0215 Z -0.0048 0.0093 0.0153 0.0152 -0.0216 0.0007 AT. 37 O X 0.0140 -0.0104 -0.0158 0.0178 0.0190 0.0115 Y 0.0079 0.0182 -0.0110 0.0238 0.0057 0.0307 Z -0.0074 -0.0012 -0.0019 0.0039 -0.0007 -0.0012 AT. 38 O X 0.0140 0.0104 0.0158 0.0178 -0.0190 0.0115 Y -0.0079 0.0182 -0.0110 -0.0238 0.0057 -0.0307 Z 0.0074 -0.0012 -0.0019 -0.0039 -0.0007 0.0012 AT. 39 O X 0.0140 0.0104 -0.0158 -0.0178 -0.0190 0.0115 Y -0.0079 0.0182 0.0110 0.0238 0.0057 -0.0307 Z -0.0074 0.0012 -0.0019 -0.0039 0.0007 -0.0012 AT. 40 O X 0.0140 -0.0104 0.0158 -0.0178 0.0190 0.0115 Y 0.0079 0.0182 0.0110 -0.0238 0.0057 0.0307 Z 0.0074 0.0012 -0.0019 0.0039 0.0007 0.0012 AT. 41 O X -0.0193 0.0194 0.0017 -0.0070 -0.0010 -0.0059 Y -0.0006 0.0041 -0.0081 0.0096 0.0080 0.0148 Z 0.0010 -0.0155 0.0221 -0.0215 -0.0192 -0.0161 AT. 42 O X -0.0193 -0.0194 -0.0017 -0.0070 0.0010 -0.0059 Y 0.0006 0.0041 -0.0081 -0.0096 0.0080 -0.0148 Z -0.0010 -0.0155 0.0221 0.0215 -0.0192 0.0161 AT. 43 O X -0.0193 -0.0194 0.0017 0.0070 0.0010 -0.0059 Y 0.0006 0.0041 0.0081 0.0096 0.0080 -0.0148 Z 0.0010 0.0155 0.0221 0.0215 0.0192 -0.0161 AT. 44 O X -0.0193 0.0194 -0.0017 0.0070 -0.0010 -0.0059 Y -0.0006 0.0041 0.0081 -0.0096 0.0080 0.0148 Z -0.0010 0.0155 0.0221 -0.0215 0.0192 0.0161 AT. 45 O X -0.0164 0.0142 -0.0094 -0.0065 0.0058 0.0068 Y -0.0077 -0.0176 -0.0048 -0.0096 0.0100 0.0001 Z -0.0004 0.0065 0.0081 -0.0036 -0.0094 0.0063 AT. 46 O X -0.0164 -0.0142 0.0094 -0.0065 -0.0058 0.0068 Y 0.0077 -0.0176 -0.0048 0.0096 0.0100 -0.0001 Z 0.0004 0.0065 0.0081 0.0036 -0.0094 -0.0063 AT. 47 O X -0.0164 -0.0142 -0.0094 0.0065 -0.0058 0.0068 Y 0.0077 -0.0176 0.0048 -0.0096 0.0100 -0.0001 Z -0.0004 -0.0065 0.0081 0.0036 0.0094 0.0063 AT. 48 O X -0.0164 0.0142 0.0094 0.0065 0.0058 0.0068 Y -0.0077 -0.0176 0.0048 0.0096 0.0100 0.0001 Z 0.0004 -0.0065 0.0081 -0.0036 0.0094 -0.0063 FREQ(CM**-1) 498.39 509.86 511.46 513.52 522.35 531.30 AT. 1 CA X 0.0006 -0.0015 0.0000 0.0000 0.0051 0.0011 Y 0.0000 0.0000 0.0004 -0.0017 0.0000 0.0000 Z 0.0000 0.0000 -0.0005 -0.0008 0.0000 0.0000 AT. 2 CA X -0.0006 -0.0015 0.0000 0.0000 -0.0051 0.0011 Y 0.0000 0.0000 -0.0004 -0.0017 0.0000 0.0000 Z 0.0000 0.0000 -0.0005 0.0008 0.0000 0.0000 AT. 3 CA X 0.0000 -0.0022 0.0000 -0.0004 0.0000 -0.0046 Y 0.0000 0.0003 0.0000 0.0021 0.0000 -0.0008 Z 0.0032 0.0000 0.0040 0.0000 -0.0059 0.0000 AT. 4 CA X 0.0000 -0.0022 0.0000 0.0004 0.0000 -0.0046 Y 0.0000 -0.0003 0.0000 0.0021 0.0000 0.0008 Z -0.0032 0.0000 0.0040 0.0000 0.0059 0.0000 AT. 5 CA X -0.0016 0.0015 0.0020 -0.0027 0.0036 0.0020 Y -0.0033 -0.0011 0.0015 -0.0014 -0.0005 -0.0001 Z -0.0016 0.0014 -0.0011 0.0009 -0.0008 0.0015 AT. 6 CA X -0.0016 0.0015 -0.0020 0.0027 0.0036 0.0020 Y 0.0033 0.0011 0.0015 -0.0014 0.0005 0.0001 Z 0.0016 -0.0014 -0.0011 0.0009 0.0008 -0.0015 AT. 7 CA X 0.0016 0.0015 0.0020 0.0027 -0.0036 0.0020 Y -0.0033 0.0011 -0.0015 -0.0014 -0.0005 0.0001 Z 0.0016 0.0014 -0.0011 -0.0009 0.0008 0.0015 AT. 8 CA X 0.0016 0.0015 -0.0020 -0.0027 -0.0036 0.0020 Y 0.0033 -0.0011 -0.0015 -0.0014 0.0005 -0.0001 Z -0.0016 -0.0014 -0.0011 -0.0009 -0.0008 -0.0015 AT. 9 CA X -0.0032 -0.0022 -0.0013 -0.0004 0.0006 0.0001 Y -0.0002 0.0002 -0.0029 -0.0005 0.0025 -0.0003 Z -0.0048 0.0031 0.0007 -0.0011 0.0007 0.0042 AT. 10 CA X -0.0032 -0.0022 0.0013 0.0004 0.0006 0.0001 Y 0.0002 -0.0002 -0.0029 -0.0005 -0.0025 0.0003 Z 0.0048 -0.0031 0.0007 -0.0011 -0.0007 -0.0042 AT. 11 CA X 0.0032 -0.0022 -0.0013 0.0004 -0.0006 0.0001 Y -0.0002 -0.0002 0.0029 -0.0005 0.0025 0.0003 Z 0.0048 0.0031 0.0007 0.0011 -0.0007 0.0042 AT. 12 CA X 0.0032 -0.0022 0.0013 -0.0004 -0.0006 0.0001 Y 0.0002 0.0002 0.0029 -0.0005 -0.0025 -0.0003 Z -0.0048 -0.0031 0.0007 0.0011 0.0007 -0.0042 AT. 13 SI X 0.0000 0.0117 0.0000 0.0019 0.0000 0.0252 Y 0.0000 0.0020 0.0000 0.0057 0.0000 0.0030 Z 0.0217 0.0000 -0.0109 0.0000 0.0040 0.0000 AT. 14 SI X 0.0000 0.0117 0.0000 -0.0019 0.0000 0.0252 Y 0.0000 -0.0020 0.0000 0.0057 0.0000 -0.0030 Z -0.0217 0.0000 -0.0109 0.0000 -0.0040 0.0000 AT. 15 SI X -0.0124 0.0190 0.0075 0.0081 -0.0092 -0.0049 Y 0.0086 0.0007 0.0153 0.0141 -0.0039 -0.0024 Z -0.0086 0.0023 -0.0067 -0.0065 0.0084 0.0013 AT. 16 SI X -0.0124 0.0190 -0.0075 -0.0081 -0.0092 -0.0049 Y -0.0086 -0.0007 0.0153 0.0141 0.0039 0.0024 Z 0.0086 -0.0023 -0.0067 -0.0065 -0.0084 -0.0013 AT. 17 SI X 0.0124 0.0190 0.0075 -0.0081 0.0092 -0.0049 Y 0.0086 -0.0007 -0.0153 0.0141 -0.0039 0.0024 Z 0.0086 0.0023 -0.0067 0.0065 -0.0084 0.0013 AT. 18 SI X 0.0124 0.0190 -0.0075 0.0081 0.0092 -0.0049 Y -0.0086 0.0007 -0.0153 0.0141 0.0039 -0.0024 Z -0.0086 -0.0023 -0.0067 0.0065 0.0084 -0.0013 AT. 19 SI X 0.0006 0.0084 0.0000 0.0000 0.0036 -0.0048 Y 0.0000 0.0000 -0.0100 -0.0050 0.0000 0.0000 Z 0.0000 0.0000 0.0023 0.0005 0.0000 0.0000 AT. 20 SI X -0.0006 0.0084 0.0000 0.0000 -0.0036 -0.0048 Y 0.0000 0.0000 0.0100 -0.0050 0.0000 0.0000 Z 0.0000 0.0000 0.0023 -0.0005 0.0000 0.0000 AT. 21 O X -0.0180 -0.0101 0.0105 -0.0026 0.0001 -0.0262 Y 0.0093 -0.0011 -0.0035 -0.0033 -0.0059 -0.0060 Z 0.0084 -0.0073 -0.0037 0.0031 0.0001 -0.0259 AT. 22 O X -0.0180 -0.0101 -0.0105 0.0026 0.0001 -0.0262 Y -0.0093 0.0011 -0.0035 -0.0033 0.0059 0.0060 Z -0.0084 0.0073 -0.0037 0.0031 -0.0001 0.0259 AT. 23 O X 0.0180 -0.0101 0.0105 0.0026 -0.0001 -0.0262 Y 0.0093 0.0011 0.0035 -0.0033 -0.0059 0.0060 Z -0.0084 -0.0073 -0.0037 -0.0031 -0.0001 -0.0259 AT. 24 O X 0.0180 -0.0101 -0.0105 -0.0026 -0.0001 -0.0262 Y -0.0093 -0.0011 0.0035 -0.0033 0.0059 -0.0060 Z 0.0084 0.0073 -0.0037 -0.0031 0.0001 0.0259 AT. 25 O X 0.0000 0.0130 0.0000 0.0041 0.0000 0.0281 Y 0.0000 -0.0037 0.0000 -0.0050 0.0000 0.0053 Z -0.0279 0.0000 0.0151 0.0000 -0.0018 0.0000 AT. 26 O X 0.0000 0.0130 0.0000 -0.0041 0.0000 0.0281 Y 0.0000 0.0037 0.0000 -0.0050 0.0000 -0.0053 Z 0.0279 0.0000 0.0151 0.0000 0.0018 0.0000 AT. 27 O X 0.0000 -0.0058 0.0000 0.0005 0.0000 -0.0254 Y 0.0000 0.0023 0.0000 0.0075 0.0000 0.0023 Z -0.0195 0.0000 0.0087 0.0000 0.0031 0.0000 AT. 28 O X 0.0000 -0.0058 0.0000 -0.0005 0.0000 -0.0254 Y 0.0000 -0.0023 0.0000 0.0075 0.0000 -0.0023 Z 0.0195 0.0000 0.0087 0.0000 -0.0031 0.0000 AT. 29 O X 0.0180 -0.0209 0.0060 0.0043 0.0058 0.0018 Y -0.0142 -0.0010 -0.0124 -0.0096 -0.0002 -0.0043 Z -0.0021 -0.0184 -0.0232 -0.0232 0.0211 0.0118 AT. 30 O X 0.0180 -0.0209 -0.0060 -0.0043 0.0058 0.0018 Y 0.0142 0.0010 -0.0124 -0.0096 0.0002 0.0043 Z 0.0021 0.0184 -0.0232 -0.0232 -0.0211 -0.0118 AT. 31 O X -0.0180 -0.0209 0.0060 -0.0043 -0.0058 0.0018 Y -0.0142 0.0010 0.0124 -0.0096 -0.0002 0.0043 Z 0.0021 -0.0184 -0.0232 0.0232 -0.0211 0.0118 AT. 32 O X -0.0180 -0.0209 -0.0060 0.0043 -0.0058 0.0018 Y 0.0142 -0.0010 0.0124 -0.0096 0.0002 -0.0043 Z -0.0021 0.0184 -0.0232 0.0232 0.0211 -0.0118 AT. 33 O X 0.0199 0.0152 -0.0064 0.0033 0.0083 -0.0025 Y -0.0096 0.0080 0.0268 -0.0285 0.0214 -0.0074 Z -0.0064 -0.0068 0.0140 -0.0153 0.0099 -0.0071 AT. 34 O X 0.0199 0.0152 0.0064 -0.0033 0.0083 -0.0025 Y 0.0096 -0.0080 0.0268 -0.0285 -0.0214 0.0074 Z 0.0064 0.0068 0.0140 -0.0153 -0.0099 0.0071 AT. 35 O X -0.0199 0.0152 -0.0064 -0.0033 -0.0083 -0.0025 Y -0.0096 -0.0080 -0.0268 -0.0285 0.0214 0.0074 Z 0.0064 -0.0068 0.0140 0.0153 -0.0099 -0.0071 AT. 36 O X -0.0199 0.0152 0.0064 0.0033 -0.0083 -0.0025 Y 0.0096 0.0080 -0.0268 -0.0285 -0.0214 -0.0074 Z -0.0064 0.0068 0.0140 0.0153 0.0099 0.0071 AT. 37 O X 0.0032 -0.0133 -0.0111 -0.0162 0.0186 0.0116 Y 0.0087 0.0051 0.0043 0.0066 -0.0122 0.0063 Z -0.0104 0.0264 0.0128 0.0149 -0.0204 -0.0101 AT. 38 O X 0.0032 -0.0133 0.0111 0.0162 0.0186 0.0116 Y -0.0087 -0.0051 0.0043 0.0066 0.0122 -0.0063 Z 0.0104 -0.0264 0.0128 0.0149 0.0204 0.0101 AT. 39 O X -0.0032 -0.0133 -0.0111 0.0162 -0.0186 0.0116 Y 0.0087 -0.0051 -0.0043 0.0066 -0.0122 -0.0063 Z 0.0104 0.0264 0.0128 -0.0149 0.0204 -0.0101 AT. 40 O X -0.0032 -0.0133 0.0111 -0.0162 -0.0186 0.0116 Y -0.0087 0.0051 -0.0043 0.0066 0.0122 0.0063 Z -0.0104 -0.0264 0.0128 -0.0149 -0.0204 0.0101 AT. 41 O X 0.0094 -0.0209 -0.0148 -0.0182 0.0231 0.0079 Y 0.0110 -0.0010 0.0161 0.0143 -0.0036 -0.0021 Z -0.0005 -0.0056 0.0024 0.0028 -0.0027 -0.0072 AT. 42 O X 0.0094 -0.0209 0.0148 0.0182 0.0231 0.0079 Y -0.0110 0.0010 0.0161 0.0143 0.0036 0.0021 Z 0.0005 0.0056 0.0024 0.0028 0.0027 0.0072 AT. 43 O X -0.0094 -0.0209 -0.0148 0.0182 -0.0231 0.0079 Y 0.0110 0.0010 -0.0161 0.0143 -0.0036 0.0021 Z 0.0005 -0.0056 0.0024 -0.0028 0.0027 -0.0072 AT. 44 O X -0.0094 -0.0209 0.0148 -0.0182 -0.0231 0.0079 Y -0.0110 -0.0010 -0.0161 0.0143 0.0036 -0.0021 Z -0.0005 0.0056 0.0024 -0.0028 -0.0027 0.0072 AT. 45 O X 0.0119 0.0018 0.0087 0.0125 -0.0197 -0.0040 Y 0.0051 -0.0058 -0.0006 -0.0017 -0.0065 0.0016 Z 0.0024 0.0024 0.0014 0.0038 -0.0104 -0.0007 AT. 46 O X 0.0119 0.0018 -0.0087 -0.0125 -0.0197 -0.0040 Y -0.0051 0.0058 -0.0006 -0.0017 0.0065 -0.0016 Z -0.0024 -0.0024 0.0014 0.0038 0.0104 0.0007 AT. 47 O X -0.0119 0.0018 0.0087 -0.0125 0.0197 -0.0040 Y 0.0051 0.0058 0.0006 -0.0017 -0.0065 -0.0016 Z -0.0024 0.0024 0.0014 -0.0038 0.0104 -0.0007 AT. 48 O X -0.0119 0.0018 -0.0087 0.0125 0.0197 -0.0040 Y -0.0051 -0.0058 0.0006 -0.0017 0.0065 0.0016 Z 0.0024 -0.0024 0.0014 -0.0038 -0.0104 0.0007 FREQ(CM**-1) 533.88 539.94 548.56 556.18 565.71 567.77 AT. 1 CA X 0.0000 0.0000 -0.0001 0.0002 0.0003 0.0000 Y -0.0002 0.0003 0.0000 0.0000 0.0000 0.0001 Z -0.0002 0.0032 0.0000 0.0000 0.0000 0.0010 AT. 2 CA X 0.0000 0.0000 -0.0001 -0.0002 0.0003 0.0000 Y -0.0002 -0.0003 0.0000 0.0000 0.0000 0.0001 Z 0.0002 0.0032 0.0000 0.0000 0.0000 -0.0010 AT. 3 CA X 0.0042 0.0000 -0.0026 0.0000 -0.0005 0.0003 Y 0.0014 0.0000 0.0015 0.0000 -0.0034 -0.0004 Z 0.0000 -0.0064 0.0000 -0.0015 0.0000 0.0000 AT. 4 CA X -0.0042 0.0000 -0.0026 0.0000 -0.0005 -0.0003 Y 0.0014 0.0000 -0.0015 0.0000 0.0034 -0.0004 Z 0.0000 -0.0064 0.0000 0.0015 0.0000 0.0000 AT. 5 CA X 0.0039 -0.0001 0.0011 0.0001 -0.0006 -0.0005 Y -0.0017 0.0008 0.0008 0.0011 -0.0028 -0.0028 Z -0.0016 -0.0018 -0.0036 0.0019 -0.0024 -0.0002 AT. 6 CA X -0.0039 0.0001 0.0011 0.0001 -0.0006 0.0005 Y -0.0017 0.0008 -0.0008 -0.0011 0.0028 -0.0028 Z -0.0016 -0.0018 0.0036 -0.0019 0.0024 -0.0002 AT. 7 CA X -0.0039 -0.0001 0.0011 -0.0001 -0.0006 0.0005 Y -0.0017 -0.0008 -0.0008 0.0011 0.0028 -0.0028 Z 0.0016 -0.0018 -0.0036 -0.0019 -0.0024 0.0002 AT. 8 CA X 0.0039 0.0001 0.0011 -0.0001 -0.0006 -0.0005 Y -0.0017 -0.0008 0.0008 -0.0011 -0.0028 -0.0028 Z 0.0016 -0.0018 0.0036 0.0019 0.0024 0.0002 AT. 9 CA X 0.0006 0.0008 -0.0015 0.0056 0.0008 -0.0005 Y 0.0002 0.0002 -0.0036 0.0014 0.0018 0.0017 Z 0.0018 0.0028 -0.0033 -0.0012 -0.0041 -0.0033 AT. 10 CA X -0.0006 -0.0008 -0.0015 0.0056 0.0008 0.0005 Y 0.0002 0.0002 0.0036 -0.0014 -0.0018 0.0017 Z 0.0018 0.0028 0.0033 0.0012 0.0041 -0.0033 AT. 11 CA X -0.0006 0.0008 -0.0015 -0.0056 0.0008 0.0005 Y 0.0002 -0.0002 0.0036 0.0014 -0.0018 0.0017 Z -0.0018 0.0028 -0.0033 0.0012 -0.0041 0.0033 AT. 12 CA X 0.0006 -0.0008 -0.0015 -0.0056 0.0008 -0.0005 Y 0.0002 -0.0002 -0.0036 -0.0014 0.0018 0.0017 Z -0.0018 0.0028 0.0033 -0.0012 0.0041 0.0033 AT. 13 SI X 0.0178 0.0000 0.0079 0.0000 -0.0022 -0.0048 Y 0.0028 0.0000 -0.0049 0.0000 0.0284 0.0246 Z 0.0000 -0.0137 0.0000 0.0159 0.0000 0.0000 AT. 14 SI X -0.0178 0.0000 0.0079 0.0000 -0.0022 0.0048 Y 0.0028 0.0000 0.0049 0.0000 -0.0284 0.0246 Z 0.0000 -0.0137 0.0000 -0.0159 0.0000 0.0000 AT. 15 SI X -0.0038 -0.0088 -0.0008 0.0062 -0.0001 -0.0052 Y 0.0059 0.0025 0.0065 -0.0065 0.0016 0.0014 Z -0.0037 0.0027 -0.0114 0.0088 -0.0006 -0.0039 AT. 16 SI X 0.0038 0.0088 -0.0008 0.0062 -0.0001 0.0052 Y 0.0059 0.0025 -0.0065 0.0065 -0.0016 0.0014 Z -0.0037 0.0027 0.0114 -0.0088 0.0006 -0.0039 AT. 17 SI X 0.0038 -0.0088 -0.0008 -0.0062 -0.0001 0.0052 Y 0.0059 -0.0025 -0.0065 -0.0065 -0.0016 0.0014 Z 0.0037 0.0027 -0.0114 -0.0088 -0.0006 0.0039 AT. 18 SI X -0.0038 0.0088 -0.0008 -0.0062 -0.0001 -0.0052 Y 0.0059 -0.0025 0.0065 0.0065 0.0016 0.0014 Z 0.0037 0.0027 0.0114 0.0088 0.0006 0.0039 AT. 19 SI X 0.0000 0.0000 -0.0064 0.0014 -0.0024 0.0000 Y -0.0067 -0.0076 0.0000 0.0000 0.0000 0.0023 Z 0.0144 0.0142 0.0000 0.0000 0.0000 0.0045 AT. 20 SI X 0.0000 0.0000 -0.0064 -0.0014 -0.0024 0.0000 Y -0.0067 0.0076 0.0000 0.0000 0.0000 0.0023 Z -0.0144 0.0142 0.0000 0.0000 0.0000 -0.0045 AT. 21 O X -0.0256 0.0213 -0.0065 -0.0227 -0.0074 -0.0002 Y -0.0077 -0.0096 0.0029 0.0040 -0.0303 -0.0244 Z -0.0254 -0.0086 -0.0140 0.0074 0.0180 0.0229 AT. 22 O X 0.0256 -0.0213 -0.0065 -0.0227 -0.0074 0.0002 Y -0.0077 -0.0096 -0.0029 -0.0040 0.0303 -0.0244 Z -0.0254 -0.0086 0.0140 -0.0074 -0.0180 0.0229 AT. 23 O X 0.0256 0.0213 -0.0065 0.0227 -0.0074 0.0002 Y -0.0077 0.0096 -0.0029 0.0040 0.0303 -0.0244 Z 0.0254 -0.0086 -0.0140 -0.0074 0.0180 -0.0229 AT. 24 O X -0.0256 -0.0213 -0.0065 0.0227 -0.0074 -0.0002 Y -0.0077 0.0096 0.0029 -0.0040 -0.0303 -0.0244 Z 0.0254 -0.0086 0.0140 0.0074 -0.0180 -0.0229 AT. 25 O X 0.0279 0.0000 0.0059 0.0000 0.0185 0.0092 Y 0.0109 0.0000 0.0085 0.0000 -0.0264 -0.0278 Z 0.0000 0.0346 0.0000 -0.0344 0.0000 0.0000 AT. 26 O X -0.0279 0.0000 0.0059 0.0000 0.0185 -0.0092 Y 0.0109 0.0000 -0.0085 0.0000 0.0264 -0.0278 Z 0.0000 0.0346 0.0000 0.0344 0.0000 0.0000 AT. 27 O X -0.0264 0.0000 -0.0104 0.0000 -0.0022 0.0061 Y 0.0028 0.0000 -0.0061 0.0000 0.0335 0.0286 Z 0.0000 0.0258 0.0000 -0.0231 0.0000 0.0000 AT. 28 O X 0.0264 0.0000 -0.0104 0.0000 -0.0022 -0.0061 Y 0.0028 0.0000 0.0061 0.0000 -0.0335 0.0286 Z 0.0000 0.0258 0.0000 0.0231 0.0000 0.0000 AT. 29 O X 0.0035 0.0019 0.0172 -0.0188 0.0036 0.0105 Y -0.0094 -0.0046 0.0014 0.0042 0.0012 0.0033 Z -0.0026 0.0058 -0.0115 -0.0006 -0.0012 0.0036 AT. 30 O X -0.0035 -0.0019 0.0172 -0.0188 0.0036 -0.0105 Y -0.0094 -0.0046 -0.0014 -0.0042 -0.0012 0.0033 Z -0.0026 0.0058 0.0115 0.0006 0.0012 0.0036 AT. 31 O X -0.0035 0.0019 0.0172 0.0188 0.0036 -0.0105 Y -0.0094 0.0046 -0.0014 0.0042 -0.0012 0.0033 Z 0.0026 0.0058 -0.0115 0.0006 -0.0012 -0.0036 AT. 32 O X 0.0035 -0.0019 0.0172 0.0188 0.0036 0.0105 Y -0.0094 0.0046 0.0014 -0.0042 0.0012 0.0033 Z 0.0026 0.0058 0.0115 -0.0006 0.0012 -0.0036 AT. 33 O X 0.0112 -0.0110 -0.0024 -0.0110 -0.0015 0.0064 Y -0.0011 -0.0027 0.0108 0.0064 0.0049 0.0025 Z 0.0026 -0.0108 0.0267 0.0155 0.0054 -0.0058 AT. 34 O X -0.0112 0.0110 -0.0024 -0.0110 -0.0015 -0.0064 Y -0.0011 -0.0027 -0.0108 -0.0064 -0.0049 0.0025 Z 0.0026 -0.0108 -0.0267 -0.0155 -0.0054 -0.0058 AT. 35 O X -0.0112 -0.0110 -0.0024 0.0110 -0.0015 -0.0064 Y -0.0011 0.0027 -0.0108 0.0064 -0.0049 0.0025 Z -0.0026 -0.0108 0.0267 -0.0155 0.0054 0.0058 AT. 36 O X 0.0112 0.0110 -0.0024 0.0110 -0.0015 0.0064 Y -0.0011 0.0027 0.0108 -0.0064 0.0049 0.0025 Z -0.0026 -0.0108 -0.0267 0.0155 -0.0054 0.0058 AT. 37 O X 0.0121 0.0208 -0.0174 0.0040 -0.0023 0.0037 Y -0.0066 -0.0081 -0.0096 0.0088 -0.0028 -0.0114 Z -0.0031 -0.0062 -0.0001 0.0110 -0.0019 -0.0083 AT. 38 O X -0.0121 -0.0208 -0.0174 0.0040 -0.0023 -0.0037 Y -0.0066 -0.0081 0.0096 -0.0088 0.0028 -0.0114 Z -0.0031 -0.0062 0.0001 -0.0110 0.0019 -0.0083 AT. 39 O X -0.0121 0.0208 -0.0174 -0.0040 -0.0023 -0.0037 Y -0.0066 0.0081 0.0096 0.0088 0.0028 -0.0114 Z 0.0031 -0.0062 -0.0001 -0.0110 -0.0019 0.0083 AT. 40 O X 0.0121 -0.0208 -0.0174 -0.0040 -0.0023 0.0037 Y -0.0066 0.0081 -0.0096 -0.0088 -0.0028 -0.0114 Z 0.0031 -0.0062 0.0001 0.0110 0.0019 0.0083 AT. 41 O X 0.0055 0.0083 -0.0025 -0.0090 0.0009 0.0076 Y 0.0069 0.0030 0.0082 -0.0080 0.0008 0.0038 Z -0.0013 -0.0049 0.0168 -0.0100 0.0048 0.0064 AT. 42 O X -0.0055 -0.0083 -0.0025 -0.0090 0.0009 -0.0076 Y 0.0069 0.0030 -0.0082 0.0080 -0.0008 0.0038 Z -0.0013 -0.0049 -0.0168 0.0100 -0.0048 0.0064 AT. 43 O X -0.0055 0.0083 -0.0025 0.0090 0.0009 -0.0076 Y 0.0069 -0.0030 -0.0082 -0.0080 -0.0008 0.0038 Z 0.0013 -0.0049 0.0168 0.0100 0.0048 -0.0064 AT. 44 O X 0.0055 -0.0083 -0.0025 0.0090 0.0009 0.0076 Y 0.0069 -0.0030 0.0082 0.0080 0.0008 0.0038 Z 0.0013 -0.0049 -0.0168 -0.0100 -0.0048 -0.0064 AT. 45 O X -0.0086 -0.0127 0.0182 -0.0075 0.0023 -0.0090 Y 0.0068 0.0100 0.0092 -0.0071 0.0017 0.0029 Z -0.0050 -0.0091 0.0097 -0.0011 0.0024 -0.0005 AT. 46 O X 0.0086 0.0127 0.0182 -0.0075 0.0023 0.0090 Y 0.0068 0.0100 -0.0092 0.0071 -0.0017 0.0029 Z -0.0050 -0.0091 -0.0097 0.0011 -0.0024 -0.0005 AT. 47 O X 0.0086 -0.0127 0.0182 0.0075 0.0023 0.0090 Y 0.0068 -0.0100 -0.0092 -0.0071 -0.0017 0.0029 Z 0.0050 -0.0091 0.0097 0.0011 0.0024 0.0005 AT. 48 O X -0.0086 0.0127 0.0182 0.0075 0.0023 -0.0090 Y 0.0068 -0.0100 0.0092 0.0071 0.0017 0.0029 Z 0.0050 -0.0091 -0.0097 -0.0011 -0.0024 0.0005 FREQ(CM**-1) 568.30 577.01 578.69 587.70 668.57 679.24 AT. 1 CA X 0.0000 0.0000 0.0021 -0.0010 0.0037 -0.0013 Y 0.0013 -0.0002 0.0000 0.0000 0.0000 0.0000 Z 0.0002 0.0021 0.0000 0.0000 0.0000 0.0000 AT. 2 CA X 0.0000 0.0000 0.0021 0.0010 0.0037 0.0013 Y -0.0013 -0.0002 0.0000 0.0000 0.0000 0.0000 Z 0.0002 -0.0021 0.0000 0.0000 0.0000 0.0000 AT. 3 CA X 0.0000 -0.0068 0.0008 0.0000 0.0005 0.0000 Y 0.0000 0.0008 -0.0009 0.0000 0.0001 0.0000 Z 0.0031 0.0000 0.0000 0.0004 0.0000 -0.0007 AT. 4 CA X 0.0000 0.0068 0.0008 0.0000 0.0005 0.0000 Y 0.0000 0.0008 0.0009 0.0000 -0.0001 0.0000 Z 0.0031 0.0000 0.0000 -0.0004 0.0000 0.0007 AT. 5 CA X -0.0002 0.0004 0.0000 0.0006 -0.0003 0.0000 Y 0.0016 -0.0001 -0.0017 -0.0006 0.0002 -0.0001 Z 0.0003 0.0022 -0.0007 0.0025 0.0002 0.0000 AT. 6 CA X 0.0002 -0.0004 0.0000 0.0006 -0.0003 0.0000 Y 0.0016 -0.0001 0.0017 0.0006 -0.0002 0.0001 Z 0.0003 0.0022 0.0007 -0.0025 -0.0002 0.0000 AT. 7 CA X -0.0002 -0.0004 0.0000 -0.0006 -0.0003 0.0000 Y -0.0016 -0.0001 0.0017 -0.0006 -0.0002 -0.0001 Z 0.0003 -0.0022 -0.0007 -0.0025 0.0002 0.0000 AT. 8 CA X 0.0002 0.0004 0.0000 -0.0006 -0.0003 0.0000 Y -0.0016 -0.0001 -0.0017 0.0006 0.0002 0.0001 Z 0.0003 -0.0022 0.0007 0.0025 -0.0002 0.0000 AT. 9 CA X 0.0022 -0.0036 -0.0028 0.0038 -0.0017 -0.0013 Y -0.0012 -0.0012 -0.0016 0.0021 -0.0020 -0.0022 Z -0.0031 0.0002 -0.0040 0.0025 0.0002 -0.0006 AT. 10 CA X -0.0022 0.0036 -0.0028 0.0038 -0.0017 -0.0013 Y -0.0012 -0.0012 0.0016 -0.0021 0.0020 0.0022 Z -0.0031 0.0002 0.0040 -0.0025 -0.0002 0.0006 AT. 11 CA X 0.0022 0.0036 -0.0028 -0.0038 -0.0017 0.0013 Y 0.0012 -0.0012 0.0016 0.0021 0.0020 -0.0022 Z -0.0031 -0.0002 -0.0040 -0.0025 0.0002 0.0006 AT. 12 CA X -0.0022 -0.0036 -0.0028 -0.0038 -0.0017 0.0013 Y 0.0012 -0.0012 -0.0016 -0.0021 -0.0020 0.0022 Z -0.0031 -0.0002 0.0040 0.0025 -0.0002 -0.0006 AT. 13 SI X 0.0000 -0.0060 -0.0023 0.0000 0.0010 0.0000 Y 0.0000 -0.0143 -0.0003 0.0000 -0.0008 0.0000 Z 0.0097 0.0000 0.0000 0.0022 0.0000 -0.0011 AT. 14 SI X 0.0000 0.0060 -0.0023 0.0000 0.0010 0.0000 Y 0.0000 -0.0143 0.0003 0.0000 0.0008 0.0000 Z 0.0097 0.0000 0.0000 -0.0022 0.0000 0.0011 AT. 15 SI X -0.0107 -0.0078 -0.0009 0.0040 0.0097 0.0089 Y 0.0076 0.0071 -0.0118 0.0118 0.0092 0.0086 Z -0.0100 -0.0083 -0.0006 0.0032 0.0154 0.0144 AT. 16 SI X 0.0107 0.0078 -0.0009 0.0040 0.0097 0.0089 Y 0.0076 0.0071 0.0118 -0.0118 -0.0092 -0.0086 Z -0.0100 -0.0083 0.0006 -0.0032 -0.0154 -0.0144 AT. 17 SI X -0.0107 0.0078 -0.0009 -0.0040 0.0097 -0.0089 Y -0.0076 0.0071 0.0118 0.0118 -0.0092 0.0086 Z -0.0100 0.0083 -0.0006 -0.0032 0.0154 -0.0144 AT. 18 SI X 0.0107 -0.0078 -0.0009 -0.0040 0.0097 -0.0089 Y -0.0076 0.0071 -0.0118 -0.0118 0.0092 -0.0086 Z -0.0100 0.0083 0.0006 0.0032 -0.0154 0.0144 AT. 19 SI X 0.0000 0.0000 -0.0210 0.0136 -0.0196 -0.0193 Y 0.0007 -0.0002 0.0000 0.0000 0.0000 0.0000 Z 0.0134 0.0095 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X 0.0000 0.0000 -0.0210 -0.0136 -0.0196 0.0193 Y -0.0007 -0.0002 0.0000 0.0000 0.0000 0.0000 Z 0.0134 -0.0095 0.0000 0.0000 0.0000 0.0000 AT. 21 O X -0.0128 0.0125 0.0031 -0.0050 0.0003 -0.0025 Y 0.0029 0.0167 0.0000 0.0018 0.0024 0.0024 Z 0.0049 0.0019 0.0030 0.0005 0.0019 0.0011 AT. 22 O X 0.0128 -0.0125 0.0031 -0.0050 0.0003 -0.0025 Y 0.0029 0.0167 0.0000 -0.0018 -0.0024 -0.0024 Z 0.0049 0.0019 -0.0030 -0.0005 -0.0019 -0.0011 AT. 23 O X -0.0128 -0.0125 0.0031 0.0050 0.0003 0.0025 Y -0.0029 0.0167 0.0000 0.0018 -0.0024 0.0024 Z 0.0049 -0.0019 0.0030 -0.0005 0.0019 -0.0011 AT. 24 O X 0.0128 0.0125 0.0031 0.0050 0.0003 0.0025 Y -0.0029 0.0167 0.0000 -0.0018 0.0024 -0.0024 Z 0.0049 -0.0019 -0.0030 0.0005 -0.0019 0.0011 AT. 25 O X 0.0000 -0.0171 -0.0030 0.0000 -0.0017 0.0000 Y 0.0000 0.0124 0.0013 0.0000 -0.0011 0.0000 Z -0.0200 0.0000 0.0000 -0.0073 0.0000 -0.0030 AT. 26 O X 0.0000 0.0171 -0.0030 0.0000 -0.0017 0.0000 Y 0.0000 0.0124 -0.0013 0.0000 0.0011 0.0000 Z -0.0200 0.0000 0.0000 0.0073 0.0000 0.0030 AT. 27 O X 0.0000 0.0098 0.0029 0.0000 0.0014 0.0000 Y 0.0000 -0.0155 0.0008 0.0000 -0.0016 0.0000 Z -0.0138 0.0000 0.0000 -0.0034 0.0000 -0.0018 AT. 28 O X 0.0000 -0.0098 0.0029 0.0000 0.0014 0.0000 Y 0.0000 -0.0155 -0.0008 0.0000 0.0016 0.0000 Z -0.0138 0.0000 0.0000 0.0034 0.0000 0.0018 AT. 29 O X 0.0191 0.0195 -0.0060 0.0025 -0.0081 -0.0073 Y -0.0049 -0.0072 0.0098 -0.0054 -0.0079 -0.0071 Z -0.0025 -0.0018 0.0060 -0.0127 0.0039 0.0045 AT. 30 O X -0.0191 -0.0195 -0.0060 0.0025 -0.0081 -0.0073 Y -0.0049 -0.0072 -0.0098 0.0054 0.0079 0.0071 Z -0.0025 -0.0018 -0.0060 0.0127 -0.0039 -0.0045 AT. 31 O X 0.0191 -0.0195 -0.0060 -0.0025 -0.0081 0.0073 Y 0.0049 -0.0072 -0.0098 -0.0054 0.0079 -0.0071 Z -0.0025 0.0018 0.0060 0.0127 0.0039 -0.0045 AT. 32 O X -0.0191 0.0195 -0.0060 -0.0025 -0.0081 0.0073 Y 0.0049 -0.0072 0.0098 0.0054 -0.0079 0.0071 Z -0.0025 0.0018 -0.0060 -0.0127 -0.0039 0.0045 AT. 33 O X -0.0158 0.0147 0.0130 0.0037 0.0046 -0.0033 Y 0.0045 -0.0057 -0.0080 -0.0102 0.0045 -0.0066 Z 0.0138 -0.0136 0.0009 -0.0067 -0.0072 0.0078 AT. 34 O X 0.0158 -0.0147 0.0130 0.0037 0.0046 -0.0033 Y 0.0045 -0.0057 0.0080 0.0102 -0.0045 0.0066 Z 0.0138 -0.0136 -0.0009 0.0067 0.0072 -0.0078 AT. 35 O X -0.0158 -0.0147 0.0130 -0.0037 0.0046 0.0033 Y -0.0045 -0.0057 0.0080 -0.0102 -0.0045 -0.0066 Z 0.0138 0.0136 0.0009 0.0067 -0.0072 -0.0078 AT. 36 O X 0.0158 0.0147 0.0130 -0.0037 0.0046 0.0033 Y -0.0045 -0.0057 -0.0080 0.0102 0.0045 0.0066 Z 0.0138 0.0136 -0.0009 -0.0067 0.0072 0.0078 AT. 37 O X 0.0052 0.0031 0.0014 -0.0073 0.0043 0.0035 Y -0.0182 -0.0146 0.0277 -0.0319 -0.0257 -0.0221 Z -0.0114 -0.0103 -0.0037 0.0111 -0.0119 -0.0139 AT. 38 O X -0.0052 -0.0031 0.0014 -0.0073 0.0043 0.0035 Y -0.0182 -0.0146 -0.0277 0.0319 0.0257 0.0221 Z -0.0114 -0.0103 0.0037 -0.0111 0.0119 0.0139 AT. 39 O X 0.0052 -0.0031 0.0014 0.0073 0.0043 -0.0035 Y 0.0182 -0.0146 -0.0277 -0.0319 0.0257 -0.0221 Z -0.0114 0.0103 -0.0037 -0.0111 -0.0119 0.0139 AT. 40 O X -0.0052 0.0031 0.0014 0.0073 0.0043 -0.0035 Y 0.0182 -0.0146 0.0277 0.0319 -0.0257 0.0221 Z -0.0114 0.0103 0.0037 0.0111 0.0119 -0.0139 AT. 41 O X 0.0132 0.0121 -0.0072 -0.0021 -0.0030 -0.0029 Y 0.0109 0.0092 -0.0128 0.0127 0.0102 0.0092 Z 0.0130 0.0118 -0.0030 0.0070 -0.0063 -0.0064 AT. 42 O X -0.0132 -0.0121 -0.0072 -0.0021 -0.0030 -0.0029 Y 0.0109 0.0092 0.0128 -0.0127 -0.0102 -0.0092 Z 0.0130 0.0118 0.0030 -0.0070 0.0063 0.0064 AT. 43 O X 0.0132 -0.0121 -0.0072 0.0021 -0.0030 0.0029 Y -0.0109 0.0092 0.0128 0.0127 -0.0102 0.0092 Z 0.0130 -0.0118 -0.0030 -0.0070 -0.0063 0.0064 AT. 44 O X -0.0132 0.0121 -0.0072 0.0021 -0.0030 0.0029 Y -0.0109 0.0092 -0.0128 -0.0127 0.0102 -0.0092 Z 0.0130 -0.0118 0.0030 0.0070 0.0063 -0.0064 AT. 45 O X -0.0142 -0.0108 0.0211 -0.0186 0.0008 0.0058 Y 0.0063 0.0057 0.0163 -0.0138 0.0182 0.0205 Z -0.0008 -0.0008 0.0197 -0.0173 0.0126 0.0157 AT. 46 O X 0.0142 0.0108 0.0211 -0.0186 0.0008 0.0058 Y 0.0063 0.0057 -0.0163 0.0138 -0.0182 -0.0205 Z -0.0008 -0.0008 -0.0197 0.0173 -0.0126 -0.0157 AT. 47 O X -0.0142 0.0108 0.0211 0.0186 0.0008 -0.0058 Y -0.0063 0.0057 -0.0163 -0.0138 -0.0182 0.0205 Z -0.0008 0.0008 0.0197 0.0173 0.0126 -0.0157 AT. 48 O X 0.0142 -0.0108 0.0211 0.0186 0.0008 -0.0058 Y -0.0063 0.0057 0.0163 0.0138 0.0182 -0.0205 Z -0.0008 0.0008 -0.0197 -0.0173 -0.0126 0.0157 FREQ(CM**-1) 708.05 709.90 820.75 821.40 824.47 830.58 AT. 1 CA X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0019 0.0008 0.0002 0.0000 0.0002 -0.0001 Z 0.0000 0.0004 0.0002 0.0000 0.0005 -0.0003 AT. 2 CA X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y -0.0019 0.0008 0.0002 0.0000 -0.0002 -0.0001 Z 0.0000 -0.0004 -0.0002 0.0000 0.0005 0.0003 AT. 3 CA X 0.0000 -0.0014 -0.0015 0.0005 0.0000 -0.0017 Y 0.0000 0.0001 0.0002 -0.0008 0.0000 -0.0001 Z -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 4 CA X 0.0000 0.0014 0.0015 0.0005 0.0000 0.0017 Y 0.0000 0.0001 0.0002 0.0008 0.0000 -0.0001 Z -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 5 CA X -0.0005 -0.0004 0.0004 -0.0009 -0.0003 0.0010 Y 0.0002 0.0001 -0.0002 -0.0001 -0.0005 0.0005 Z -0.0007 -0.0005 0.0004 -0.0006 -0.0002 0.0010 AT. 6 CA X 0.0005 0.0004 -0.0004 -0.0009 0.0003 -0.0010 Y 0.0002 0.0001 -0.0002 0.0001 -0.0005 0.0005 Z -0.0007 -0.0005 0.0004 0.0006 -0.0002 0.0010 AT. 7 CA X -0.0005 0.0004 -0.0004 -0.0009 -0.0003 -0.0010 Y -0.0002 0.0001 -0.0002 0.0001 0.0005 0.0005 Z -0.0007 0.0005 -0.0004 -0.0006 -0.0002 -0.0010 AT. 8 CA X 0.0005 -0.0004 0.0004 -0.0009 0.0003 0.0010 Y -0.0002 0.0001 -0.0002 -0.0001 0.0005 0.0005 Z -0.0007 0.0005 -0.0004 0.0006 -0.0002 -0.0010 AT. 9 CA X -0.0006 -0.0011 -0.0003 0.0005 0.0002 -0.0003 Y -0.0015 0.0015 -0.0003 0.0005 -0.0001 -0.0006 Z 0.0009 -0.0007 0.0005 -0.0013 0.0005 0.0015 AT. 10 CA X 0.0006 0.0011 0.0003 0.0005 -0.0002 0.0003 Y -0.0015 0.0015 -0.0003 -0.0005 -0.0001 -0.0006 Z 0.0009 -0.0007 0.0005 0.0013 0.0005 0.0015 AT. 11 CA X -0.0006 0.0011 0.0003 0.0005 0.0002 0.0003 Y 0.0015 0.0015 -0.0003 -0.0005 0.0001 -0.0006 Z 0.0009 0.0007 -0.0005 -0.0013 0.0005 -0.0015 AT. 12 CA X 0.0006 -0.0011 -0.0003 0.0005 -0.0002 -0.0003 Y 0.0015 0.0015 -0.0003 0.0005 0.0001 -0.0006 Z 0.0009 0.0007 -0.0005 0.0013 0.0005 -0.0015 AT. 13 SI X 0.0000 0.0003 0.0111 -0.0139 0.0000 0.0004 Y 0.0000 0.0003 -0.0009 0.0005 0.0000 -0.0026 Z -0.0003 0.0000 0.0000 0.0000 0.0074 0.0000 AT. 14 SI X 0.0000 -0.0003 -0.0111 -0.0139 0.0000 -0.0004 Y 0.0000 0.0003 -0.0009 -0.0005 0.0000 -0.0026 Z -0.0003 0.0000 0.0000 0.0000 0.0074 0.0000 AT. 15 SI X 0.0101 -0.0083 -0.0040 0.0004 0.0049 0.0041 Y 0.0076 -0.0080 -0.0021 -0.0002 0.0024 0.0017 Z 0.0139 -0.0140 -0.0130 0.0004 0.0144 0.0058 AT. 16 SI X -0.0101 0.0083 0.0040 0.0004 -0.0049 -0.0041 Y 0.0076 -0.0080 -0.0021 0.0002 0.0024 0.0017 Z 0.0139 -0.0140 -0.0130 -0.0004 0.0144 0.0058 AT. 17 SI X 0.0101 0.0083 0.0040 0.0004 0.0049 -0.0041 Y -0.0076 -0.0080 -0.0021 0.0002 -0.0024 0.0017 Z 0.0139 0.0140 0.0130 0.0004 0.0144 -0.0058 AT. 18 SI X -0.0101 -0.0083 -0.0040 0.0004 -0.0049 0.0041 Y -0.0076 -0.0080 -0.0021 -0.0002 -0.0024 0.0017 Z 0.0139 0.0140 0.0130 -0.0004 0.0144 -0.0058 AT. 19 SI X 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 Y 0.0215 -0.0226 0.0029 0.0000 -0.0053 -0.0023 Z -0.0161 0.0155 -0.0048 0.0000 0.0049 0.0039 AT. 20 SI X 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 Y -0.0215 -0.0226 0.0029 0.0000 0.0053 -0.0023 Z -0.0161 -0.0155 0.0048 0.0000 0.0049 -0.0039 AT. 21 O X 0.0023 0.0013 0.0042 -0.0103 0.0043 0.0118 Y -0.0003 -0.0003 -0.0021 0.0069 -0.0032 -0.0086 Z -0.0015 0.0033 -0.0071 0.0198 -0.0068 -0.0255 AT. 22 O X -0.0023 -0.0013 -0.0042 -0.0103 -0.0043 -0.0118 Y -0.0003 -0.0003 -0.0021 -0.0069 -0.0032 -0.0086 Z -0.0015 0.0033 -0.0071 -0.0198 -0.0068 -0.0255 AT. 23 O X 0.0023 -0.0013 -0.0042 -0.0103 0.0043 -0.0118 Y 0.0003 -0.0003 -0.0021 -0.0069 0.0032 -0.0086 Z -0.0015 -0.0033 0.0071 0.0198 -0.0068 0.0255 AT. 24 O X -0.0023 0.0013 0.0042 -0.0103 -0.0043 0.0118 Y 0.0003 -0.0003 -0.0021 0.0069 0.0032 -0.0086 Z -0.0015 -0.0033 0.0071 -0.0198 -0.0068 0.0255 AT. 25 O X 0.0000 -0.0021 -0.0278 0.0446 0.0000 -0.0262 Y 0.0000 -0.0014 -0.0090 0.0145 0.0000 -0.0082 Z 0.0034 0.0000 0.0000 0.0000 0.0014 0.0000 AT. 26 O X 0.0000 0.0021 0.0278 0.0446 0.0000 0.0262 Y 0.0000 -0.0014 -0.0090 -0.0145 0.0000 -0.0082 Z 0.0034 0.0000 0.0000 0.0000 0.0014 0.0000 AT. 27 O X 0.0000 0.0015 -0.0001 0.0018 0.0000 -0.0021 Y 0.0000 -0.0002 0.0153 -0.0304 0.0000 0.0304 Z 0.0016 0.0000 0.0000 0.0000 0.0014 0.0000 AT. 28 O X 0.0000 -0.0015 0.0001 0.0018 0.0000 0.0021 Y 0.0000 -0.0002 0.0153 0.0304 0.0000 0.0304 Z 0.0016 0.0000 0.0000 0.0000 0.0014 0.0000 AT. 29 O X -0.0060 0.0073 -0.0091 0.0003 0.0115 0.0045 Y -0.0059 0.0059 -0.0088 0.0000 0.0103 0.0039 Z 0.0032 -0.0026 0.0165 -0.0007 -0.0190 -0.0073 AT. 30 O X 0.0060 -0.0073 0.0091 0.0003 -0.0115 -0.0045 Y -0.0059 0.0059 -0.0088 0.0000 0.0103 0.0039 Z 0.0032 -0.0026 0.0165 0.0007 -0.0190 -0.0073 AT. 31 O X -0.0060 -0.0073 0.0091 0.0003 0.0115 -0.0045 Y 0.0059 0.0059 -0.0088 0.0000 -0.0103 0.0039 Z 0.0032 0.0026 -0.0165 -0.0007 -0.0190 0.0073 AT. 32 O X 0.0060 0.0073 -0.0091 0.0003 -0.0115 0.0045 Y 0.0059 0.0059 -0.0088 0.0000 -0.0103 0.0039 Z 0.0032 0.0026 -0.0165 0.0007 -0.0190 0.0073 AT. 33 O X 0.0045 0.0069 -0.0109 -0.0012 -0.0147 0.0078 Y 0.0052 0.0067 -0.0052 -0.0008 -0.0067 0.0038 Z -0.0047 -0.0050 0.0013 0.0006 0.0021 -0.0019 AT. 34 O X -0.0045 -0.0069 0.0109 -0.0012 0.0147 -0.0078 Y 0.0052 0.0067 -0.0052 0.0008 -0.0067 0.0038 Z -0.0047 -0.0050 0.0013 -0.0006 0.0021 -0.0019 AT. 35 O X 0.0045 -0.0069 0.0109 -0.0012 -0.0147 -0.0078 Y -0.0052 0.0067 -0.0052 0.0008 0.0067 0.0038 Z -0.0047 0.0050 -0.0013 0.0006 0.0021 0.0019 AT. 36 O X -0.0045 0.0069 -0.0109 -0.0012 0.0147 0.0078 Y -0.0052 0.0067 -0.0052 -0.0008 0.0067 0.0038 Z -0.0047 0.0050 -0.0013 -0.0006 0.0021 0.0019 AT. 37 O X -0.0056 0.0046 0.0129 -0.0004 -0.0138 -0.0088 Y -0.0276 0.0276 -0.0024 0.0003 0.0031 0.0019 Z -0.0139 0.0121 0.0144 -0.0006 -0.0161 -0.0098 AT. 38 O X 0.0056 -0.0046 -0.0129 -0.0004 0.0138 0.0088 Y -0.0276 0.0276 -0.0024 -0.0003 0.0031 0.0019 Z -0.0139 0.0121 0.0144 0.0006 -0.0161 -0.0098 AT. 39 O X -0.0056 -0.0046 -0.0129 -0.0004 -0.0138 0.0088 Y 0.0276 0.0276 -0.0024 -0.0003 -0.0031 0.0019 Z -0.0139 -0.0121 -0.0144 -0.0006 -0.0161 0.0098 AT. 40 O X 0.0056 0.0046 0.0129 -0.0004 0.0138 -0.0088 Y 0.0276 0.0276 -0.0024 0.0003 -0.0031 0.0019 Z -0.0139 -0.0121 -0.0144 0.0006 -0.0161 0.0098 AT. 41 O X -0.0014 0.0021 0.0000 0.0002 0.0006 0.0001 Y 0.0132 -0.0136 0.0154 -0.0006 -0.0191 -0.0090 Z -0.0005 0.0010 0.0001 -0.0003 -0.0002 0.0001 AT. 42 O X 0.0014 -0.0021 0.0000 0.0002 -0.0006 -0.0001 Y 0.0132 -0.0136 0.0154 0.0006 -0.0191 -0.0090 Z -0.0005 0.0010 0.0001 0.0003 -0.0002 0.0001 AT. 43 O X -0.0014 -0.0021 0.0000 0.0002 0.0006 -0.0001 Y -0.0132 -0.0136 0.0154 0.0006 0.0191 -0.0090 Z -0.0005 -0.0010 -0.0001 -0.0003 -0.0002 -0.0001 AT. 44 O X 0.0014 0.0021 0.0000 0.0002 -0.0006 0.0001 Y -0.0132 -0.0136 0.0154 -0.0006 0.0191 -0.0090 Z -0.0005 -0.0010 -0.0001 0.0003 -0.0002 -0.0001 AT. 45 O X -0.0053 0.0046 0.0006 0.0001 -0.0017 -0.0003 Y -0.0026 0.0029 0.0021 0.0000 -0.0005 -0.0015 Z 0.0057 -0.0052 -0.0014 0.0000 0.0013 0.0008 AT. 46 O X 0.0053 -0.0046 -0.0006 0.0001 0.0017 0.0003 Y -0.0026 0.0029 0.0021 0.0000 -0.0005 -0.0015 Z 0.0057 -0.0052 -0.0014 0.0000 0.0013 0.0008 AT. 47 O X -0.0053 -0.0046 -0.0006 0.0001 -0.0017 0.0003 Y 0.0026 0.0029 0.0021 0.0000 0.0005 -0.0015 Z 0.0057 0.0052 0.0014 0.0000 0.0013 -0.0008 AT. 48 O X 0.0053 0.0046 0.0006 0.0001 0.0017 -0.0003 Y 0.0026 0.0029 0.0021 0.0000 0.0005 -0.0015 Z 0.0057 0.0052 0.0014 0.0000 0.0013 -0.0008 FREQ(CM**-1) 848.30 850.95 864.05 882.44 884.51 888.48 AT. 1 CA X 0.0015 -0.0003 -0.0003 0.0000 -0.0001 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 Z 0.0000 0.0000 0.0000 0.0008 0.0000 0.0007 AT. 2 CA X -0.0015 -0.0003 -0.0003 0.0000 0.0001 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 Z 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0007 AT. 3 CA X 0.0000 0.0008 -0.0009 -0.0007 0.0000 0.0000 Y 0.0000 -0.0003 -0.0003 -0.0005 0.0000 0.0000 Z -0.0005 0.0000 0.0000 0.0000 0.0012 0.0006 AT. 4 CA X 0.0000 0.0008 -0.0009 0.0007 0.0000 0.0000 Y 0.0000 0.0003 0.0003 -0.0005 0.0000 0.0000 Z 0.0005 0.0000 0.0000 0.0000 -0.0012 0.0006 AT. 5 CA X 0.0001 -0.0005 0.0002 -0.0009 -0.0008 -0.0006 Y 0.0000 0.0003 -0.0007 0.0004 -0.0005 -0.0006 Z 0.0005 -0.0005 -0.0017 0.0008 -0.0004 -0.0006 AT. 6 CA X 0.0001 -0.0005 0.0002 0.0009 -0.0008 0.0006 Y 0.0000 -0.0003 0.0007 0.0004 0.0005 -0.0006 Z -0.0005 0.0005 0.0017 0.0008 0.0004 -0.0006 AT. 7 CA X -0.0001 -0.0005 0.0002 0.0009 0.0008 -0.0006 Y 0.0000 -0.0003 0.0007 0.0004 -0.0005 0.0006 Z -0.0005 -0.0005 -0.0017 -0.0008 0.0004 -0.0006 AT. 8 CA X -0.0001 -0.0005 0.0002 -0.0009 0.0008 0.0006 Y 0.0000 0.0003 -0.0007 0.0004 0.0005 0.0006 Z 0.0005 0.0005 0.0017 -0.0008 -0.0004 -0.0006 AT. 9 CA X 0.0010 0.0000 0.0002 -0.0005 0.0001 0.0001 Y 0.0001 0.0004 0.0006 0.0001 0.0000 0.0005 Z -0.0006 -0.0007 -0.0008 -0.0002 -0.0001 -0.0006 AT. 10 CA X 0.0010 0.0000 0.0002 0.0005 0.0001 -0.0001 Y -0.0001 -0.0004 -0.0006 0.0001 0.0000 0.0005 Z 0.0006 0.0007 0.0008 -0.0002 0.0001 -0.0006 AT. 11 CA X -0.0010 0.0000 0.0002 0.0005 -0.0001 0.0001 Y 0.0001 -0.0004 -0.0006 0.0001 0.0000 -0.0005 Z 0.0006 -0.0007 -0.0008 0.0002 0.0001 -0.0006 AT. 12 CA X -0.0010 0.0000 0.0002 -0.0005 -0.0001 -0.0001 Y -0.0001 0.0004 0.0006 0.0001 0.0000 -0.0005 Z -0.0006 0.0007 0.0008 0.0002 -0.0001 -0.0006 AT. 13 SI X 0.0000 -0.0143 0.0259 -0.0273 0.0000 0.0000 Y 0.0000 -0.0007 0.0065 -0.0051 0.0000 0.0000 Z 0.0032 0.0000 0.0000 0.0000 0.0303 0.0212 AT. 14 SI X 0.0000 -0.0143 0.0259 0.0273 0.0000 0.0000 Y 0.0000 0.0007 -0.0065 -0.0051 0.0000 0.0000 Z -0.0032 0.0000 0.0000 0.0000 -0.0303 0.0212 AT. 15 SI X -0.0011 -0.0050 -0.0040 -0.0104 -0.0068 0.0003 Y -0.0039 -0.0040 -0.0029 -0.0036 0.0000 -0.0027 Z -0.0130 -0.0094 -0.0030 0.0003 0.0050 -0.0040 AT. 16 SI X -0.0011 -0.0050 -0.0040 0.0104 -0.0068 -0.0003 Y 0.0039 0.0040 0.0029 -0.0036 0.0000 -0.0027 Z 0.0130 0.0094 0.0030 0.0003 -0.0050 -0.0040 AT. 17 SI X 0.0011 -0.0050 -0.0040 0.0104 0.0068 0.0003 Y -0.0039 0.0040 0.0029 -0.0036 0.0000 0.0027 Z 0.0130 -0.0094 -0.0030 -0.0003 -0.0050 -0.0040 AT. 18 SI X 0.0011 -0.0050 -0.0040 -0.0104 0.0068 -0.0003 Y 0.0039 -0.0040 -0.0029 -0.0036 0.0000 0.0027 Z -0.0130 0.0094 0.0030 -0.0003 0.0050 -0.0040 AT. 19 SI X -0.0041 -0.0045 0.0001 0.0000 -0.0014 0.0000 Y 0.0000 0.0000 0.0000 -0.0009 0.0000 -0.0091 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0120 AT. 20 SI X 0.0041 -0.0045 0.0001 0.0000 0.0014 0.0000 Y 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0091 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0120 AT. 21 O X 0.0017 0.0069 -0.0118 0.0121 0.0143 0.0100 Y -0.0007 -0.0041 0.0072 -0.0059 -0.0099 -0.0068 Z -0.0023 -0.0104 0.0216 -0.0145 -0.0266 -0.0184 AT. 22 O X 0.0017 0.0069 -0.0118 -0.0121 0.0143 -0.0100 Y 0.0007 0.0041 -0.0072 -0.0059 0.0099 -0.0068 Z 0.0023 0.0104 -0.0216 -0.0145 0.0266 -0.0184 AT. 23 O X -0.0017 0.0069 -0.0118 -0.0121 -0.0143 0.0100 Y -0.0007 0.0041 -0.0072 -0.0059 -0.0099 0.0068 Z 0.0023 -0.0104 0.0216 0.0145 0.0266 -0.0184 AT. 24 O X -0.0017 0.0069 -0.0118 0.0121 -0.0143 -0.0100 Y 0.0007 -0.0041 0.0072 -0.0059 0.0099 0.0068 Z -0.0023 0.0104 -0.0216 0.0145 -0.0266 -0.0184 AT. 25 O X 0.0000 0.0111 -0.0213 0.0274 0.0000 0.0000 Y 0.0000 0.0038 -0.0072 0.0089 0.0000 0.0000 Z 0.0002 0.0000 0.0000 0.0000 -0.0015 -0.0016 AT. 26 O X 0.0000 0.0111 -0.0213 -0.0274 0.0000 0.0000 Y 0.0000 -0.0038 0.0072 0.0089 0.0000 0.0000 Z -0.0002 0.0000 0.0000 0.0000 0.0015 -0.0016 AT. 27 O X 0.0000 0.0016 -0.0021 0.0043 0.0000 0.0000 Y 0.0000 0.0053 -0.0176 0.0110 0.0000 0.0000 Z -0.0004 0.0000 0.0000 0.0000 -0.0030 -0.0027 AT. 28 O X 0.0000 0.0016 -0.0021 -0.0043 0.0000 0.0000 Y 0.0000 -0.0053 0.0176 0.0110 0.0000 0.0000 Z 0.0004 0.0000 0.0000 0.0000 0.0030 -0.0027 AT. 29 O X -0.0129 -0.0101 -0.0019 0.0023 0.0023 -0.0060 Y -0.0109 -0.0081 -0.0021 0.0022 0.0034 -0.0045 Z 0.0245 0.0179 0.0079 -0.0013 -0.0074 0.0128 AT. 30 O X -0.0129 -0.0101 -0.0019 -0.0023 0.0023 0.0060 Y 0.0109 0.0081 0.0021 0.0022 -0.0034 -0.0045 Z -0.0245 -0.0179 -0.0079 -0.0013 0.0074 0.0128 AT. 31 O X 0.0129 -0.0101 -0.0019 -0.0023 -0.0023 -0.0060 Y -0.0109 0.0081 0.0021 0.0022 0.0034 0.0045 Z -0.0245 0.0179 0.0079 0.0013 0.0074 0.0128 AT. 32 O X 0.0129 -0.0101 -0.0019 0.0023 -0.0023 0.0060 Y 0.0109 -0.0081 -0.0021 0.0022 -0.0034 0.0045 Z 0.0245 -0.0179 -0.0079 0.0013 -0.0074 0.0128 AT. 33 O X -0.0161 0.0191 0.0110 -0.0142 -0.0086 0.0107 Y -0.0060 0.0076 0.0048 -0.0064 -0.0042 0.0027 Z 0.0010 -0.0006 0.0004 0.0009 0.0025 0.0015 AT. 34 O X -0.0161 0.0191 0.0110 0.0142 -0.0086 -0.0107 Y 0.0060 -0.0076 -0.0048 -0.0064 0.0042 0.0027 Z -0.0010 0.0006 -0.0004 0.0009 -0.0025 0.0015 AT. 35 O X 0.0161 0.0191 0.0110 0.0142 0.0086 0.0107 Y -0.0060 -0.0076 -0.0048 -0.0064 -0.0042 -0.0027 Z -0.0010 -0.0006 0.0004 -0.0009 -0.0025 0.0015 AT. 36 O X 0.0161 0.0191 0.0110 -0.0142 0.0086 -0.0107 Y 0.0060 0.0076 0.0048 -0.0064 0.0042 -0.0027 Z 0.0010 0.0006 -0.0004 -0.0009 0.0025 0.0015 AT. 37 O X -0.0006 0.0005 -0.0033 0.0029 0.0011 -0.0142 Y -0.0006 -0.0014 0.0015 0.0007 -0.0011 0.0067 Z 0.0010 0.0029 -0.0030 0.0037 0.0011 -0.0154 AT. 38 O X -0.0006 0.0005 -0.0033 -0.0029 0.0011 0.0142 Y 0.0006 0.0014 -0.0015 0.0007 0.0011 0.0067 Z -0.0010 -0.0029 0.0030 0.0037 -0.0011 -0.0154 AT. 39 O X 0.0006 0.0005 -0.0033 -0.0029 -0.0011 -0.0142 Y -0.0006 0.0014 -0.0015 0.0007 -0.0011 -0.0067 Z -0.0010 0.0029 -0.0030 -0.0037 -0.0011 -0.0154 AT. 40 O X 0.0006 0.0005 -0.0033 0.0029 -0.0011 0.0142 Y 0.0006 -0.0014 0.0015 0.0007 0.0011 -0.0067 Z 0.0010 -0.0029 0.0030 -0.0037 0.0011 -0.0154 AT. 41 O X 0.0002 -0.0007 0.0002 0.0002 -0.0009 -0.0003 Y 0.0236 0.0227 0.0117 0.0089 0.0006 0.0126 Z 0.0014 0.0015 0.0014 0.0012 -0.0005 0.0012 AT. 42 O X 0.0002 -0.0007 0.0002 -0.0002 -0.0009 0.0003 Y -0.0236 -0.0227 -0.0117 0.0089 -0.0006 0.0126 Z -0.0014 -0.0015 -0.0014 0.0012 0.0005 0.0012 AT. 43 O X -0.0002 -0.0007 0.0002 -0.0002 0.0009 -0.0003 Y 0.0236 -0.0227 -0.0117 0.0089 0.0006 -0.0126 Z -0.0014 0.0015 0.0014 -0.0012 0.0005 0.0012 AT. 44 O X -0.0002 -0.0007 0.0002 0.0002 0.0009 0.0003 Y -0.0236 0.0227 0.0117 0.0089 -0.0006 -0.0126 Z 0.0014 -0.0015 -0.0014 -0.0012 -0.0005 0.0012 AT. 45 O X 0.0036 0.0038 0.0022 0.0006 0.0006 0.0005 Y -0.0072 -0.0066 -0.0043 0.0012 0.0010 -0.0006 Z -0.0070 -0.0054 -0.0042 -0.0005 0.0014 -0.0006 AT. 46 O X 0.0036 0.0038 0.0022 -0.0006 0.0006 -0.0005 Y 0.0072 0.0066 0.0043 0.0012 -0.0010 -0.0006 Z 0.0070 0.0054 0.0042 -0.0005 -0.0014 -0.0006 AT. 47 O X -0.0036 0.0038 0.0022 -0.0006 -0.0006 0.0005 Y -0.0072 0.0066 0.0043 0.0012 0.0010 0.0006 Z 0.0070 -0.0054 -0.0042 0.0005 -0.0014 -0.0006 AT. 48 O X -0.0036 0.0038 0.0022 0.0006 -0.0006 -0.0005 Y 0.0072 -0.0066 -0.0043 0.0012 -0.0010 0.0006 Z -0.0070 0.0054 0.0042 0.0005 0.0014 -0.0006 FREQ(CM**-1) 896.00 897.65 903.84 915.95 922.86 932.31 AT. 1 CA X 0.0000 -0.0008 -0.0016 0.0000 0.0000 -0.0001 Y -0.0007 0.0000 0.0000 0.0006 0.0000 0.0000 Z 0.0013 0.0000 0.0000 -0.0018 -0.0003 0.0000 AT. 2 CA X 0.0000 -0.0008 0.0016 0.0000 0.0000 -0.0001 Y -0.0007 0.0000 0.0000 -0.0006 0.0000 0.0000 Z -0.0013 0.0000 0.0000 -0.0018 -0.0003 0.0000 AT. 3 CA X -0.0006 0.0002 0.0000 0.0000 0.0000 0.0001 Y 0.0004 0.0000 0.0000 0.0000 0.0000 0.0007 Z 0.0000 0.0000 -0.0011 0.0021 -0.0013 0.0000 AT. 4 CA X 0.0006 0.0002 0.0000 0.0000 0.0000 0.0001 Y 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0007 Z 0.0000 0.0000 0.0011 0.0021 -0.0013 0.0000 AT. 5 CA X -0.0002 -0.0001 0.0007 -0.0002 -0.0004 -0.0002 Y -0.0002 -0.0001 0.0004 0.0000 -0.0001 0.0007 Z -0.0007 0.0000 0.0005 0.0008 0.0001 0.0001 AT. 6 CA X 0.0002 -0.0001 0.0007 0.0002 0.0004 -0.0002 Y -0.0002 0.0001 -0.0004 0.0000 -0.0001 -0.0007 Z -0.0007 0.0000 -0.0005 0.0008 0.0001 -0.0001 AT. 7 CA X 0.0002 -0.0001 -0.0007 -0.0002 -0.0004 -0.0002 Y -0.0002 0.0001 0.0004 0.0000 0.0001 -0.0007 Z 0.0007 0.0000 -0.0005 0.0008 0.0001 0.0001 AT. 8 CA X -0.0002 -0.0001 -0.0007 0.0002 0.0004 -0.0002 Y -0.0002 -0.0001 -0.0004 0.0000 0.0001 0.0007 Z 0.0007 0.0000 0.0005 0.0008 0.0001 -0.0001 AT. 9 CA X -0.0014 -0.0001 0.0011 0.0001 0.0005 0.0003 Y -0.0002 0.0005 0.0006 -0.0004 0.0005 0.0001 Z 0.0004 0.0012 0.0015 0.0000 0.0004 0.0001 AT. 10 CA X 0.0014 -0.0001 0.0011 -0.0001 -0.0005 0.0003 Y -0.0002 -0.0005 -0.0006 -0.0004 0.0005 -0.0001 Z 0.0004 -0.0012 -0.0015 0.0000 0.0004 -0.0001 AT. 11 CA X 0.0014 -0.0001 -0.0011 0.0001 0.0005 0.0003 Y -0.0002 -0.0005 0.0006 0.0004 -0.0005 -0.0001 Z -0.0004 0.0012 -0.0015 0.0000 0.0004 0.0001 AT. 12 CA X -0.0014 -0.0001 -0.0011 -0.0001 -0.0005 0.0003 Y -0.0002 0.0005 -0.0006 0.0004 -0.0005 0.0001 Z -0.0004 -0.0012 0.0015 0.0000 0.0004 -0.0001 AT. 13 SI X 0.0007 -0.0023 0.0000 0.0000 0.0000 0.0033 Y -0.0030 -0.0028 0.0000 0.0000 0.0000 -0.0308 Z 0.0000 0.0000 -0.0029 0.0213 -0.0074 0.0000 AT. 14 SI X -0.0007 -0.0023 0.0000 0.0000 0.0000 0.0033 Y -0.0030 0.0028 0.0000 0.0000 0.0000 0.0308 Z 0.0000 0.0000 0.0029 0.0213 -0.0074 0.0000 AT. 15 SI X -0.0045 0.0106 -0.0018 -0.0077 -0.0172 -0.0060 Y 0.0033 0.0016 -0.0004 -0.0007 -0.0053 -0.0023 Z 0.0036 0.0038 0.0113 0.0018 0.0114 0.0045 AT. 16 SI X 0.0045 0.0106 -0.0018 0.0077 0.0172 -0.0060 Y 0.0033 -0.0016 0.0004 -0.0007 -0.0053 0.0023 Z 0.0036 -0.0038 -0.0113 0.0018 0.0114 -0.0045 AT. 17 SI X 0.0045 0.0106 0.0018 -0.0077 -0.0172 -0.0060 Y 0.0033 -0.0016 -0.0004 0.0007 0.0053 0.0023 Z -0.0036 0.0038 -0.0113 0.0018 0.0114 0.0045 AT. 18 SI X -0.0045 0.0106 0.0018 0.0077 0.0172 -0.0060 Y 0.0033 0.0016 0.0004 0.0007 0.0053 -0.0023 Z -0.0036 -0.0038 0.0113 0.0018 0.0114 -0.0045 AT. 19 SI X 0.0000 0.0104 0.0076 0.0000 0.0000 0.0004 Y 0.0131 0.0000 0.0000 0.0155 -0.0037 0.0000 Z -0.0149 0.0000 0.0000 -0.0048 0.0033 0.0000 AT. 20 SI X 0.0000 0.0104 -0.0076 0.0000 0.0000 0.0004 Y 0.0131 0.0000 0.0000 -0.0155 0.0037 0.0000 Z 0.0149 0.0000 0.0000 -0.0048 0.0033 0.0000 AT. 21 O X 0.0002 0.0013 -0.0021 0.0089 -0.0037 -0.0080 Y 0.0001 -0.0005 0.0008 -0.0062 0.0023 0.0052 Z 0.0000 -0.0014 0.0025 -0.0188 0.0064 0.0127 AT. 22 O X -0.0002 0.0013 -0.0021 -0.0089 0.0037 -0.0080 Y 0.0001 0.0005 -0.0008 -0.0062 0.0023 -0.0052 Z 0.0000 0.0014 -0.0025 -0.0188 0.0064 -0.0127 AT. 23 O X -0.0002 0.0013 0.0021 0.0089 -0.0037 -0.0080 Y 0.0001 0.0005 0.0008 0.0062 -0.0023 -0.0052 Z 0.0000 -0.0014 -0.0025 -0.0188 0.0064 0.0127 AT. 24 O X 0.0002 0.0013 0.0021 -0.0089 0.0037 -0.0080 Y 0.0001 -0.0005 -0.0008 0.0062 -0.0023 0.0052 Z 0.0000 0.0014 0.0025 -0.0188 0.0064 -0.0127 AT. 25 O X -0.0013 0.0020 0.0000 0.0000 0.0000 0.0093 Y -0.0002 0.0008 0.0000 0.0000 0.0000 0.0032 Z 0.0000 0.0000 -0.0011 -0.0034 0.0014 0.0000 AT. 26 O X 0.0013 0.0020 0.0000 0.0000 0.0000 0.0093 Y -0.0002 -0.0008 0.0000 0.0000 0.0000 -0.0032 Z 0.0000 0.0000 0.0011 -0.0034 0.0014 0.0000 AT. 27 O X -0.0003 0.0004 0.0000 0.0000 0.0000 -0.0007 Y 0.0050 0.0047 0.0000 0.0000 0.0000 0.0356 Z 0.0000 0.0000 0.0002 -0.0040 0.0015 0.0000 AT. 28 O X 0.0003 0.0004 0.0000 0.0000 0.0000 -0.0007 Y 0.0050 -0.0047 0.0000 0.0000 0.0000 -0.0356 Z 0.0000 0.0000 -0.0002 -0.0040 0.0015 0.0000 AT. 29 O X 0.0078 -0.0042 0.0025 0.0050 0.0084 0.0038 Y 0.0056 -0.0024 0.0029 0.0037 0.0069 0.0025 Z -0.0166 0.0078 -0.0034 -0.0117 -0.0135 -0.0060 AT. 30 O X -0.0078 -0.0042 0.0025 -0.0050 -0.0084 0.0038 Y 0.0056 0.0024 -0.0029 0.0037 0.0069 -0.0025 Z -0.0166 -0.0078 0.0034 -0.0117 -0.0135 0.0060 AT. 31 O X -0.0078 -0.0042 -0.0025 0.0050 0.0084 0.0038 Y 0.0056 0.0024 0.0029 -0.0037 -0.0069 -0.0025 Z 0.0166 0.0078 0.0034 -0.0117 -0.0135 -0.0060 AT. 32 O X 0.0078 -0.0042 -0.0025 -0.0050 -0.0084 0.0038 Y 0.0056 -0.0024 -0.0029 -0.0037 -0.0069 0.0025 Z 0.0166 -0.0078 -0.0034 -0.0117 -0.0135 0.0060 AT. 33 O X 0.0081 -0.0029 -0.0116 0.0027 0.0232 0.0068 Y 0.0015 -0.0025 -0.0032 0.0017 0.0089 0.0030 Z 0.0011 0.0007 -0.0001 -0.0006 -0.0031 -0.0010 AT. 34 O X -0.0081 -0.0029 -0.0116 -0.0027 -0.0232 0.0068 Y 0.0015 0.0025 0.0032 0.0017 0.0089 -0.0030 Z 0.0011 -0.0007 0.0001 -0.0006 -0.0031 0.0010 AT. 35 O X -0.0081 -0.0029 0.0116 0.0027 0.0232 0.0068 Y 0.0015 0.0025 -0.0032 -0.0017 -0.0089 -0.0030 Z -0.0011 0.0007 0.0001 -0.0006 -0.0031 -0.0010 AT. 36 O X 0.0081 -0.0029 0.0116 -0.0027 -0.0232 0.0068 Y 0.0015 -0.0025 0.0032 -0.0017 -0.0089 0.0030 Z -0.0011 -0.0007 -0.0001 -0.0006 -0.0031 0.0010 AT. 37 O X 0.0201 -0.0246 -0.0233 0.0142 -0.0042 -0.0003 Y -0.0086 0.0091 0.0085 -0.0060 0.0022 0.0003 Z 0.0228 -0.0287 -0.0271 0.0176 -0.0056 -0.0010 AT. 38 O X -0.0201 -0.0246 -0.0233 -0.0142 0.0042 -0.0003 Y -0.0086 -0.0091 -0.0085 -0.0060 0.0022 -0.0003 Z 0.0228 0.0287 0.0271 0.0176 -0.0056 0.0010 AT. 39 O X -0.0201 -0.0246 0.0233 0.0142 -0.0042 -0.0003 Y -0.0086 -0.0091 0.0085 0.0060 -0.0022 -0.0003 Z -0.0228 -0.0287 0.0271 0.0176 -0.0056 -0.0010 AT. 40 O X 0.0201 -0.0246 0.0233 -0.0142 0.0042 -0.0003 Y -0.0086 0.0091 -0.0085 0.0060 -0.0022 0.0003 Z -0.0228 0.0287 -0.0271 0.0176 -0.0056 0.0010 AT. 41 O X 0.0006 -0.0013 -0.0009 0.0002 0.0009 0.0007 Y -0.0144 0.0005 0.0042 -0.0021 0.0111 0.0044 Z -0.0004 -0.0015 -0.0017 0.0007 -0.0014 -0.0007 AT. 42 O X -0.0006 -0.0013 -0.0009 -0.0002 -0.0009 0.0007 Y -0.0144 -0.0005 -0.0042 -0.0021 0.0111 -0.0044 Z -0.0004 0.0015 0.0017 0.0007 -0.0014 0.0007 AT. 43 O X -0.0006 -0.0013 0.0009 0.0002 0.0009 0.0007 Y -0.0144 -0.0005 0.0042 0.0021 -0.0111 -0.0044 Z 0.0004 -0.0015 0.0017 0.0007 -0.0014 -0.0007 AT. 44 O X 0.0006 -0.0013 0.0009 -0.0002 -0.0009 0.0007 Y -0.0144 0.0005 -0.0042 0.0021 -0.0111 0.0044 Z 0.0004 0.0015 -0.0017 0.0007 -0.0014 0.0007 AT. 45 O X 0.0011 0.0061 0.0070 0.0062 -0.0011 -0.0003 Y 0.0001 -0.0059 -0.0087 -0.0055 0.0000 -0.0006 Z 0.0002 -0.0073 -0.0101 -0.0035 0.0003 -0.0008 AT. 46 O X -0.0011 0.0061 0.0070 -0.0062 0.0011 -0.0003 Y 0.0001 0.0059 0.0087 -0.0055 0.0000 0.0006 Z 0.0002 0.0073 0.0101 -0.0035 0.0003 0.0008 AT. 47 O X -0.0011 0.0061 -0.0070 0.0062 -0.0011 -0.0003 Y 0.0001 0.0059 -0.0087 0.0055 0.0000 0.0006 Z -0.0002 -0.0073 0.0101 -0.0035 0.0003 -0.0008 AT. 48 O X 0.0011 0.0061 -0.0070 -0.0062 0.0011 -0.0003 Y 0.0001 -0.0059 0.0087 0.0055 0.0000 -0.0006 Z -0.0002 0.0073 -0.0101 -0.0035 0.0003 0.0008 FREQ(CM**-1) 934.85 947.57 948.72 959.90 975.30 977.69 AT. 1 CA X 0.0000 0.0004 0.0012 0.0000 0.0004 0.0000 Y 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0007 Z -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 AT. 2 CA X 0.0000 0.0004 -0.0012 0.0000 0.0004 0.0000 Y 0.0001 0.0000 0.0000 0.0000 0.0000 0.0007 Z 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 AT. 3 CA X 0.0009 -0.0003 0.0000 0.0000 -0.0001 0.0000 Y 0.0006 0.0004 0.0000 0.0002 0.0003 0.0000 Z 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 AT. 4 CA X -0.0009 -0.0003 0.0000 0.0000 -0.0001 0.0000 Y 0.0006 -0.0004 0.0000 0.0002 -0.0003 0.0000 Z 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 AT. 5 CA X 0.0000 0.0004 0.0010 -0.0018 0.0002 0.0001 Y 0.0008 0.0001 0.0004 -0.0001 0.0007 -0.0006 Z -0.0002 -0.0014 -0.0002 0.0004 -0.0003 -0.0003 AT. 6 CA X 0.0000 0.0004 0.0010 0.0018 0.0002 -0.0001 Y 0.0008 -0.0001 -0.0004 -0.0001 -0.0007 -0.0006 Z -0.0002 0.0014 0.0002 0.0004 0.0003 -0.0003 AT. 7 CA X 0.0000 0.0004 -0.0010 0.0018 0.0002 0.0001 Y 0.0008 -0.0001 0.0004 -0.0001 -0.0007 0.0006 Z 0.0002 -0.0014 0.0002 -0.0004 -0.0003 -0.0003 AT. 8 CA X 0.0000 0.0004 -0.0010 -0.0018 0.0002 -0.0001 Y 0.0008 0.0001 -0.0004 -0.0001 0.0007 0.0006 Z 0.0002 0.0014 -0.0002 -0.0004 0.0003 -0.0003 AT. 9 CA X 0.0004 -0.0005 -0.0001 -0.0004 0.0000 -0.0002 Y 0.0000 -0.0004 0.0001 -0.0004 -0.0002 0.0005 Z -0.0004 -0.0018 -0.0005 -0.0008 -0.0001 0.0002 AT. 10 CA X -0.0004 -0.0005 -0.0001 0.0004 0.0000 0.0002 Y 0.0000 0.0004 -0.0001 -0.0004 0.0002 0.0005 Z -0.0004 0.0018 0.0005 -0.0008 0.0001 0.0002 AT. 11 CA X -0.0004 -0.0005 0.0001 0.0004 0.0000 -0.0002 Y 0.0000 0.0004 0.0001 -0.0004 0.0002 -0.0005 Z 0.0004 -0.0018 0.0005 0.0008 -0.0001 0.0002 AT. 12 CA X 0.0004 -0.0005 0.0001 -0.0004 0.0000 0.0002 Y 0.0000 -0.0004 -0.0001 -0.0004 -0.0002 -0.0005 Z 0.0004 0.0018 -0.0005 0.0008 0.0001 0.0002 AT. 13 SI X 0.0043 0.0039 0.0000 -0.0126 0.0012 0.0000 Y -0.0323 -0.0097 0.0000 -0.0021 -0.0035 0.0000 Z 0.0000 0.0000 -0.0077 0.0000 0.0000 -0.0012 AT. 14 SI X -0.0043 0.0039 0.0000 0.0126 0.0012 0.0000 Y -0.0323 0.0097 0.0000 -0.0021 0.0035 0.0000 Z 0.0000 0.0000 0.0077 0.0000 0.0000 -0.0012 AT. 15 SI X 0.0013 0.0146 -0.0122 0.0129 -0.0019 0.0076 Y -0.0015 -0.0014 -0.0148 0.0087 0.0188 -0.0214 Z 0.0005 -0.0141 0.0057 -0.0114 -0.0042 0.0031 AT. 16 SI X -0.0013 0.0146 -0.0122 -0.0129 -0.0019 -0.0076 Y -0.0015 0.0014 0.0148 0.0087 -0.0188 -0.0214 Z 0.0005 0.0141 -0.0057 -0.0114 0.0042 0.0031 AT. 17 SI X -0.0013 0.0146 0.0122 -0.0129 -0.0019 0.0076 Y -0.0015 0.0014 -0.0148 0.0087 -0.0188 0.0214 Z -0.0005 -0.0141 -0.0057 0.0114 -0.0042 0.0031 AT. 18 SI X 0.0013 0.0146 0.0122 0.0129 -0.0019 -0.0076 Y -0.0015 -0.0014 0.0148 0.0087 0.0188 0.0214 Z -0.0005 0.0141 0.0057 0.0114 0.0042 0.0031 AT. 19 SI X 0.0000 -0.0002 0.0064 0.0000 -0.0145 0.0000 Y -0.0017 0.0000 0.0000 0.0090 0.0000 0.0025 Z 0.0005 0.0000 0.0000 0.0033 0.0000 0.0022 AT. 20 SI X 0.0000 -0.0002 -0.0064 0.0000 -0.0145 0.0000 Y -0.0017 0.0000 0.0000 0.0090 0.0000 -0.0025 Z -0.0005 0.0000 0.0000 -0.0033 0.0000 0.0022 AT. 21 O X -0.0087 -0.0029 -0.0034 0.0055 -0.0011 -0.0003 Y 0.0056 0.0019 0.0019 -0.0017 0.0009 0.0000 Z 0.0149 0.0079 0.0070 -0.0039 0.0028 0.0010 AT. 22 O X 0.0087 -0.0029 -0.0034 -0.0055 -0.0011 0.0003 Y 0.0056 -0.0019 -0.0019 -0.0017 -0.0009 0.0000 Z 0.0149 -0.0079 -0.0070 -0.0039 -0.0028 0.0010 AT. 23 O X 0.0087 -0.0029 0.0034 -0.0055 -0.0011 -0.0003 Y 0.0056 -0.0019 0.0019 -0.0017 -0.0009 0.0000 Z -0.0149 0.0079 -0.0070 0.0039 0.0028 0.0010 AT. 24 O X -0.0087 -0.0029 0.0034 0.0055 -0.0011 0.0003 Y 0.0056 0.0019 -0.0019 -0.0017 0.0009 0.0000 Z -0.0149 -0.0079 0.0070 0.0039 -0.0028 0.0010 AT. 25 O X 0.0096 -0.0007 0.0000 0.0149 0.0001 0.0000 Y 0.0031 0.0010 0.0000 0.0033 0.0006 0.0000 Z 0.0000 0.0000 0.0007 0.0000 0.0000 0.0001 AT. 26 O X -0.0096 -0.0007 0.0000 -0.0149 0.0001 0.0000 Y 0.0031 -0.0010 0.0000 0.0033 -0.0006 0.0000 Z 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0001 AT. 27 O X -0.0007 -0.0001 0.0000 0.0044 0.0001 0.0000 Y 0.0367 0.0101 0.0000 0.0027 0.0029 0.0000 Z 0.0000 0.0000 0.0020 0.0000 0.0000 0.0007 AT. 28 O X 0.0007 -0.0001 0.0000 -0.0044 0.0001 0.0000 Y 0.0367 -0.0101 0.0000 0.0027 -0.0029 0.0000 Z 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0007 AT. 29 O X -0.0011 -0.0084 0.0084 -0.0098 -0.0041 0.0035 Y -0.0001 -0.0069 0.0059 -0.0068 -0.0037 0.0034 Z 0.0006 0.0171 -0.0117 0.0161 0.0076 -0.0065 AT. 30 O X 0.0011 -0.0084 0.0084 0.0098 -0.0041 -0.0035 Y -0.0001 0.0069 -0.0059 -0.0068 0.0037 0.0034 Z 0.0006 -0.0171 0.0117 0.0161 -0.0076 -0.0065 AT. 31 O X 0.0011 -0.0084 -0.0084 0.0098 -0.0041 0.0035 Y -0.0001 0.0069 0.0059 -0.0068 0.0037 -0.0034 Z -0.0006 0.0171 0.0117 -0.0161 0.0076 -0.0065 AT. 32 O X -0.0011 -0.0084 -0.0084 -0.0098 -0.0041 -0.0035 Y -0.0001 -0.0069 -0.0059 -0.0068 -0.0037 -0.0034 Z -0.0006 -0.0171 -0.0117 -0.0161 -0.0076 -0.0065 AT. 33 O X 0.0009 -0.0196 -0.0106 0.0149 0.0065 -0.0161 Y 0.0009 -0.0073 -0.0039 0.0050 0.0035 -0.0066 Z 0.0003 0.0047 0.0012 -0.0018 -0.0004 0.0017 AT. 34 O X -0.0009 -0.0196 -0.0106 -0.0149 0.0065 0.0161 Y 0.0009 0.0073 0.0039 0.0050 -0.0035 -0.0066 Z 0.0003 -0.0047 -0.0012 -0.0018 0.0004 0.0017 AT. 35 O X -0.0009 -0.0196 0.0106 -0.0149 0.0065 -0.0161 Y 0.0009 0.0073 -0.0039 0.0050 -0.0035 0.0066 Z -0.0003 0.0047 -0.0012 0.0018 -0.0004 0.0017 AT. 36 O X 0.0009 -0.0196 0.0106 0.0149 0.0065 0.0161 Y 0.0009 -0.0073 0.0039 0.0050 0.0035 0.0066 Z -0.0003 -0.0047 0.0012 0.0018 0.0004 0.0017 AT. 37 O X -0.0017 0.0054 0.0064 0.0021 0.0021 0.0013 Y 0.0007 -0.0013 -0.0008 -0.0020 -0.0021 0.0006 Z -0.0022 0.0080 0.0060 0.0038 0.0020 0.0019 AT. 38 O X 0.0017 0.0054 0.0064 -0.0021 0.0021 -0.0013 Y 0.0007 0.0013 0.0008 -0.0020 0.0021 0.0006 Z -0.0022 -0.0080 -0.0060 0.0038 -0.0020 0.0019 AT. 39 O X 0.0017 0.0054 -0.0064 -0.0021 0.0021 0.0013 Y 0.0007 0.0013 -0.0008 -0.0020 0.0021 -0.0006 Z 0.0022 0.0080 -0.0060 -0.0038 0.0020 0.0019 AT. 40 O X -0.0017 0.0054 -0.0064 0.0021 0.0021 -0.0013 Y 0.0007 -0.0013 0.0008 -0.0020 -0.0021 -0.0006 Z 0.0022 -0.0080 0.0060 -0.0038 -0.0020 0.0019 AT. 41 O X -0.0002 -0.0006 0.0018 -0.0012 0.0003 -0.0011 Y 0.0017 0.0011 0.0208 -0.0119 -0.0229 0.0242 Z -0.0006 0.0029 -0.0003 0.0020 0.0010 -0.0010 AT. 42 O X 0.0002 -0.0006 0.0018 0.0012 0.0003 0.0011 Y 0.0017 -0.0011 -0.0208 -0.0119 0.0229 0.0242 Z -0.0006 -0.0029 0.0003 0.0020 -0.0010 -0.0010 AT. 43 O X 0.0002 -0.0006 -0.0018 0.0012 0.0003 -0.0011 Y 0.0017 -0.0011 0.0208 -0.0119 0.0229 -0.0242 Z 0.0006 0.0029 0.0003 -0.0020 0.0010 -0.0010 AT. 44 O X -0.0002 -0.0006 -0.0018 -0.0012 0.0003 0.0011 Y 0.0017 0.0011 -0.0208 -0.0119 -0.0229 -0.0242 Z 0.0006 -0.0029 -0.0003 -0.0020 -0.0010 -0.0010 AT. 45 O X -0.0008 -0.0022 -0.0078 0.0053 0.0102 0.0031 Y 0.0004 0.0043 0.0095 -0.0058 -0.0119 -0.0024 Z 0.0004 0.0050 0.0093 -0.0041 -0.0116 -0.0033 AT. 46 O X 0.0008 -0.0022 -0.0078 -0.0053 0.0102 -0.0031 Y 0.0004 -0.0043 -0.0095 -0.0058 0.0119 -0.0024 Z 0.0004 -0.0050 -0.0093 -0.0041 0.0116 -0.0033 AT. 47 O X 0.0008 -0.0022 0.0078 -0.0053 0.0102 0.0031 Y 0.0004 -0.0043 0.0095 -0.0058 0.0119 0.0024 Z -0.0004 0.0050 -0.0093 0.0041 -0.0116 -0.0033 AT. 48 O X -0.0008 -0.0022 0.0078 0.0053 0.0102 -0.0031 Y 0.0004 0.0043 -0.0095 -0.0058 -0.0119 0.0024 Z -0.0004 -0.0050 0.0093 0.0041 0.0116 -0.0033 FREQ(CM**-1) 982.23 994.82 999.45 1016.14 1039.67 1043.90 AT. 1 CA X 0.0000 -0.0015 -0.0020 0.0004 0.0000 0.0000 Y -0.0007 0.0000 0.0000 0.0000 0.0002 0.0006 Z -0.0004 0.0000 0.0000 0.0000 0.0006 0.0016 AT. 2 CA X 0.0000 -0.0015 0.0020 -0.0004 0.0000 0.0000 Y -0.0007 0.0000 0.0000 0.0000 0.0002 -0.0006 Z 0.0004 0.0000 0.0000 0.0000 -0.0006 0.0016 AT. 3 CA X 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 Y 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0010 -0.0001 0.0000 -0.0010 AT. 4 CA X -0.0001 0.0002 0.0000 0.0000 0.0002 0.0000 Y 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0010 0.0001 0.0000 -0.0010 AT. 5 CA X 0.0002 -0.0003 -0.0008 0.0003 0.0010 0.0001 Y -0.0006 0.0003 0.0004 0.0000 -0.0001 0.0002 Z -0.0001 -0.0001 0.0003 -0.0009 -0.0003 -0.0007 AT. 6 CA X -0.0002 -0.0003 -0.0008 0.0003 -0.0010 -0.0001 Y -0.0006 -0.0003 -0.0004 0.0000 -0.0001 0.0002 Z -0.0001 0.0001 -0.0003 0.0009 -0.0003 -0.0007 AT. 7 CA X -0.0002 -0.0003 0.0008 -0.0003 -0.0010 0.0001 Y -0.0006 -0.0003 0.0004 0.0000 -0.0001 -0.0002 Z 0.0001 -0.0001 -0.0003 0.0009 0.0003 -0.0007 AT. 8 CA X 0.0002 -0.0003 0.0008 -0.0003 0.0010 -0.0001 Y -0.0006 0.0003 -0.0004 0.0000 -0.0001 -0.0002 Z 0.0001 0.0001 0.0003 -0.0009 0.0003 -0.0007 AT. 9 CA X 0.0004 0.0004 -0.0003 -0.0013 0.0001 0.0001 Y -0.0002 -0.0004 0.0001 0.0003 0.0001 0.0000 Z -0.0001 -0.0008 0.0006 0.0002 0.0003 0.0001 AT. 10 CA X -0.0004 0.0004 -0.0003 -0.0013 -0.0001 -0.0001 Y -0.0002 0.0004 -0.0001 -0.0003 0.0001 0.0000 Z -0.0001 0.0008 -0.0006 -0.0002 0.0003 0.0001 AT. 11 CA X -0.0004 0.0004 0.0003 0.0013 -0.0001 0.0001 Y -0.0002 0.0004 0.0001 0.0003 0.0001 0.0000 Z 0.0001 -0.0008 -0.0006 -0.0002 -0.0003 0.0001 AT. 12 CA X 0.0004 0.0004 0.0003 0.0013 0.0001 -0.0001 Y -0.0002 -0.0004 -0.0001 -0.0003 0.0001 0.0000 Z 0.0001 0.0008 0.0006 0.0002 -0.0003 0.0001 AT. 13 SI X 0.0017 -0.0003 0.0000 0.0000 0.0040 0.0000 Y -0.0009 -0.0008 0.0000 0.0000 -0.0007 0.0000 Z 0.0000 0.0000 0.0059 -0.0042 0.0000 -0.0055 AT. 14 SI X -0.0017 -0.0003 0.0000 0.0000 -0.0040 0.0000 Y -0.0009 0.0008 0.0000 0.0000 -0.0007 0.0000 Z 0.0000 0.0000 -0.0059 0.0042 0.0000 -0.0055 AT. 15 SI X -0.0082 -0.0061 0.0146 -0.0051 -0.0073 0.0003 Y 0.0195 0.0107 -0.0161 -0.0019 0.0042 0.0036 Z -0.0019 -0.0055 0.0022 0.0052 0.0018 -0.0003 AT. 16 SI X 0.0082 -0.0061 0.0146 -0.0051 0.0073 -0.0003 Y 0.0195 -0.0107 0.0161 0.0019 0.0042 0.0036 Z -0.0019 0.0055 -0.0022 -0.0052 0.0018 -0.0003 AT. 17 SI X 0.0082 -0.0061 -0.0146 0.0051 0.0073 0.0003 Y 0.0195 -0.0107 -0.0161 -0.0019 0.0042 -0.0036 Z 0.0019 -0.0055 -0.0022 -0.0052 -0.0018 -0.0003 AT. 18 SI X -0.0082 -0.0061 -0.0146 0.0051 -0.0073 -0.0003 Y 0.0195 0.0107 0.0161 0.0019 0.0042 -0.0036 Z 0.0019 0.0055 0.0022 0.0052 -0.0018 -0.0003 AT. 19 SI X 0.0000 0.0225 -0.0020 -0.0271 0.0000 0.0000 Y -0.0088 0.0000 0.0000 0.0000 0.0178 0.0182 Z -0.0042 0.0000 0.0000 0.0000 0.0211 0.0230 AT. 20 SI X 0.0000 0.0225 0.0020 0.0271 0.0000 0.0000 Y -0.0088 0.0000 0.0000 0.0000 0.0178 -0.0182 Z 0.0042 0.0000 0.0000 0.0000 -0.0211 0.0230 AT. 21 O X -0.0013 -0.0001 0.0028 -0.0011 -0.0021 -0.0020 Y 0.0002 0.0002 -0.0012 0.0010 0.0006 0.0014 Z 0.0015 0.0004 -0.0058 0.0040 0.0026 0.0055 AT. 22 O X 0.0013 -0.0001 0.0028 -0.0011 0.0021 0.0020 Y 0.0002 -0.0002 0.0012 -0.0010 0.0006 0.0014 Z 0.0015 -0.0004 0.0058 -0.0040 0.0026 0.0055 AT. 23 O X 0.0013 -0.0001 -0.0028 0.0011 0.0021 -0.0020 Y 0.0002 -0.0002 -0.0012 0.0010 0.0006 -0.0014 Z -0.0015 0.0004 0.0058 -0.0040 -0.0026 0.0055 AT. 24 O X -0.0013 -0.0001 -0.0028 0.0011 -0.0021 0.0020 Y 0.0002 0.0002 0.0012 -0.0010 0.0006 -0.0014 Z -0.0015 -0.0004 -0.0058 0.0040 -0.0026 0.0055 AT. 25 O X -0.0014 0.0005 0.0000 0.0000 -0.0044 0.0000 Y -0.0005 0.0003 0.0000 0.0000 -0.0007 0.0000 Z 0.0000 0.0000 -0.0003 0.0013 0.0000 0.0018 AT. 26 O X 0.0014 0.0005 0.0000 0.0000 0.0044 0.0000 Y -0.0005 -0.0003 0.0000 0.0000 -0.0007 0.0000 Z 0.0000 0.0000 0.0003 -0.0013 0.0000 0.0018 AT. 27 O X -0.0003 0.0002 0.0000 0.0000 -0.0013 0.0000 Y 0.0014 0.0004 0.0000 0.0000 0.0007 0.0000 Z 0.0000 0.0000 -0.0014 0.0016 0.0000 0.0018 AT. 28 O X 0.0003 0.0002 0.0000 0.0000 0.0013 0.0000 Y 0.0014 -0.0004 0.0000 0.0000 0.0007 0.0000 Z 0.0000 0.0000 0.0014 -0.0016 0.0000 0.0018 AT. 29 O X -0.0025 -0.0035 -0.0006 0.0052 0.0027 -0.0006 Y -0.0027 -0.0032 0.0012 0.0033 0.0008 -0.0007 Z 0.0058 0.0082 -0.0033 -0.0083 -0.0019 0.0027 AT. 30 O X 0.0025 -0.0035 -0.0006 0.0052 -0.0027 0.0006 Y -0.0027 0.0032 -0.0012 -0.0033 0.0008 -0.0007 Z 0.0058 -0.0082 0.0033 0.0083 -0.0019 0.0027 AT. 31 O X 0.0025 -0.0035 0.0006 -0.0052 -0.0027 -0.0006 Y -0.0027 0.0032 0.0012 0.0033 0.0008 0.0007 Z -0.0058 0.0082 0.0033 0.0083 0.0019 0.0027 AT. 32 O X -0.0025 -0.0035 0.0006 -0.0052 0.0027 0.0006 Y -0.0027 -0.0032 -0.0012 -0.0033 0.0008 0.0007 Z -0.0058 -0.0082 -0.0033 -0.0083 0.0019 0.0027 AT. 33 O X -0.0175 0.0129 0.0231 -0.0019 -0.0102 0.0004 Y -0.0067 0.0045 0.0084 -0.0010 -0.0033 0.0008 Z 0.0017 -0.0003 -0.0023 0.0025 0.0010 -0.0003 AT. 34 O X 0.0175 0.0129 0.0231 -0.0019 0.0102 -0.0004 Y -0.0067 -0.0045 -0.0084 0.0010 -0.0033 0.0008 Z 0.0017 0.0003 0.0023 -0.0025 0.0010 -0.0003 AT. 35 O X 0.0175 0.0129 -0.0231 0.0019 0.0102 0.0004 Y -0.0067 -0.0045 0.0084 -0.0010 -0.0033 -0.0008 Z -0.0017 -0.0003 0.0023 -0.0025 -0.0010 -0.0003 AT. 36 O X -0.0175 0.0129 -0.0231 0.0019 -0.0102 -0.0004 Y -0.0067 0.0045 -0.0084 0.0010 -0.0033 -0.0008 Z -0.0017 0.0003 -0.0023 0.0025 -0.0010 -0.0003 AT. 37 O X -0.0026 -0.0039 -0.0036 0.0099 -0.0003 -0.0026 Y 0.0007 0.0026 0.0007 -0.0043 -0.0003 -0.0003 Z -0.0041 -0.0022 -0.0030 0.0067 -0.0028 -0.0051 AT. 38 O X 0.0026 -0.0039 -0.0036 0.0099 0.0003 0.0026 Y 0.0007 -0.0026 -0.0007 0.0043 -0.0003 -0.0003 Z -0.0041 0.0022 0.0030 -0.0067 -0.0028 -0.0051 AT. 39 O X 0.0026 -0.0039 0.0036 -0.0099 0.0003 -0.0026 Y 0.0007 -0.0026 0.0007 -0.0043 -0.0003 0.0003 Z 0.0041 -0.0022 0.0030 -0.0067 0.0028 -0.0051 AT. 40 O X -0.0026 -0.0039 0.0036 -0.0099 -0.0003 0.0026 Y 0.0007 0.0026 -0.0007 0.0043 -0.0003 0.0003 Z 0.0041 0.0022 -0.0030 0.0067 0.0028 -0.0051 AT. 41 O X 0.0011 0.0014 -0.0033 0.0019 0.0028 0.0002 Y -0.0217 -0.0096 0.0167 0.0004 -0.0036 -0.0030 Z 0.0007 0.0020 -0.0013 -0.0019 0.0001 0.0003 AT. 42 O X -0.0011 0.0014 -0.0033 0.0019 -0.0028 -0.0002 Y -0.0217 0.0096 -0.0167 -0.0004 -0.0036 -0.0030 Z 0.0007 -0.0020 0.0013 0.0019 0.0001 0.0003 AT. 43 O X -0.0011 0.0014 0.0033 -0.0019 -0.0028 0.0002 Y -0.0217 0.0096 0.0167 0.0004 -0.0036 0.0030 Z -0.0007 0.0020 0.0013 0.0019 -0.0001 0.0003 AT. 44 O X 0.0011 0.0014 0.0033 -0.0019 0.0028 -0.0002 Y -0.0217 -0.0096 -0.0167 -0.0004 -0.0036 0.0030 Z -0.0007 -0.0020 -0.0013 -0.0019 -0.0001 0.0003 AT. 45 O X -0.0070 -0.0147 0.0038 0.0169 0.0142 0.0149 Y 0.0069 0.0160 -0.0027 -0.0160 -0.0169 -0.0179 Z 0.0058 0.0157 -0.0026 -0.0155 -0.0181 -0.0190 AT. 46 O X 0.0070 -0.0147 0.0038 0.0169 -0.0142 -0.0149 Y 0.0069 -0.0160 0.0027 0.0160 -0.0169 -0.0179 Z 0.0058 -0.0157 0.0026 0.0155 -0.0181 -0.0190 AT. 47 O X 0.0070 -0.0147 -0.0038 -0.0169 -0.0142 0.0149 Y 0.0069 -0.0160 -0.0027 -0.0160 -0.0169 0.0179 Z -0.0058 0.0157 0.0026 0.0155 0.0181 -0.0190 AT. 48 O X -0.0070 -0.0147 -0.0038 -0.0169 0.0142 -0.0149 Y 0.0069 0.0160 0.0027 0.0160 -0.0169 0.0179 Z -0.0058 -0.0157 -0.0026 -0.0155 0.0181 -0.0190 ******************************************************************************* VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP] TO MODES 131.0 [ 4;B1 ] 135.7 [ 5;B2 ] 143.5 [ 6;A2 ] 159.3 [ 7;A2 ] 163.2 [ 8;B2 ] 166.0 [ 9;B1 ] 168.0 [ 10;A1 ] 181.1 [ 11;B1 ] 183.3 [ 12;A1 ] 185.4 [ 13;A2 ] 187.0 [ 14;B2 ] 205.7 [ 15;B1 ] 209.2 [ 16;B2 ] 211.6 [ 17;A2 ] 216.2 [ 18;A1 ] 219.9 [ 19;B2 ] 226.3 [ 20;A1 ] 234.0 [ 21;B1 ] 237.1 [ 22;A2 ] 244.9 [ 23;B2 ] 251.6 [ 24;B1 ] 258.9 [ 25;B2 ] 261.8 [ 26;B1 ] 262.2 [ 27;A2 ] 266.3 [ 28;A1 ] 276.2 [ 29;B2 ] 279.4 [ 30;B1 ] 287.5 [ 31;A2 ] 288.4 [ 32;A1 ] 292.3 [ 33;B1 ] 298.7 [ 34;B2 ] 299.1 [ 35;A1 ] 300.1 [ 36;B1 ] 317.8 [ 37;A2 ] 319.1 [ 38;A1 ] 322.5 [ 39;B2 ] 333.7 [ 40;A1 ] 337.2 [ 41;B1 ] 347.6 [ 42;A2 ] 351.3 [ 43;B2 ] 354.0 [ 44;A1 ] 354.2 [ 45;B2 ] 356.2 [ 46;A2 ] 363.3 [ 47;A1 ] 365.0 [ 48;A2 ] 365.1 [ 49;B2 ] 366.8 [ 50;B1 ] 370.8 [ 51;A1 ] 372.3 [ 52;A2 ] 379.3 [ 53;A2 ] 389.0 [ 54;B1 ] 389.7 [ 55;A1 ] 392.6 [ 56;B2 ] 401.0 [ 57;B1 ] 404.0 [ 58;A1 ] 409.5 [ 59;B1 ] 409.8 [ 60;A2 ] 410.3 [ 61;B2 ] 426.8 [ 62;B2 ] 430.4 [ 63;A2 ] 430.6 [ 64;A1 ] 438.0 [ 65;B2 ] 444.2 [ 66;B1 ] 460.4 [ 67;B2 ] 460.8 [ 68;A1 ] 462.3 [ 69;A2 ] 472.8 [ 70;A2 ] 474.9 [ 71;B1 ] 484.4 [ 72;B1 ] 490.3 [ 73;A1 ] 494.9 [ 74;B2 ] 501.8 [ 75;A1 ] 506.6 [ 76;B1 ] 513.2 [ 77;A2 ] 519.5 [ 78;B2 ] 522.0 [ 79;A1 ] 538.2 [ 80;A2 ] 556.9 [ 81;B1 ] 557.0 [ 82;B2 ] 571.2 [ 83;B2 ] 572.7 [ 84;B1 ] 574.7 [ 85;A1 ] 594.1 [ 86;A2 ] 594.1 [ 87;B2 ] 605.3 [ 88;B1 ] 611.3 [ 89;A2 ] 619.9 [ 90;B1 ] 622.3 [ 91;A1 ] 630.2 [ 92;B2 ] 679.5 [ 93;B1 ] 685.9 [ 94;A2 ] 692.1 [ 95;B2 ] 694.4 [ 96;A1 ] 717.1 [ 97;A2 ] 733.6 [ 98;A1 ] 735.9 [ 99;B1 ] 738.8 [ 100;B2 ] 751.5 [ 101;A2 ] 764.4 [ 102;A1 ] 768.1 [ 103;B2 ] 776.9 [ 104;B1 ] 789.2 [ 105;A1 ] 800.2 [ 106;A2 ] 813.9 [ 107;A1 ] 816.9 [ 108;B2 ] 817.7 [ 109;B1 ] 830.2 [ 110;B2 ] 832.6 [ 111;A1 ] 845.6 [ 112;A2 ] 961.9 [ 113;A1 ] 977.3 [ 114;A2 ] 1018.7 [ 115;B1 ] 1021.4 [ 116;B2 ] 1180.9 [ 117;B2 ] 1181.8 [ 118;A1 ] 1186.2 [ 119;B1 ] 1195.0 [ 120;B2 ] 1220.5 [ 121;A2 ] 1224.3 [ 122;A1 ] 1243.2 [ 123;A1 ] 1269.6 [ 124;B2 ] 1272.6 [ 125;A2 ] 1278.3 [ 126;B1 ] 1289.1 [ 127;B2 ] 1291.5 [ 128;A1 ] 1300.4 [ 129;A2 ] 1317.8 [ 130;B1 ] 1327.8 [ 131;B1 ] 1341.4 [ 132;A1 ] 1345.0 [ 133;B2 ] 1363.3 [ 134;A1 ] 1365.0 [ 135;A2 ] 1381.1 [ 136;B2 ] 1403.2 [ 137;A1 ] 1406.7 [ 138;B1 ] 1413.2 [ 139;B2 ] 1431.3 [ 140;A1 ] 1438.0 [ 141;A2 ] 1462.0 [ 142;A2 ] 1495.9 [ 143;B2 ] 1501.9 [ 144;B1 ] ******************************************************************************* 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 : -12552.663455967000 -341575.337991487060 -32957013.25915588 E0 : 0.141217051241 3.842711323946 370.76531578 ******************************************************************************* THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS AT (T = 298.15 K, P = 0.10132500E+00 MPA): AU/CELL EV/CELL KJ/MOL ET : 0.049741151466 1.353525543306 130.59537477 PV : 0.000015160639 0.000412541947 0.03980425 TS : 0.086321595997 2.348930044387 226.63731835 ET+PV-TS : -0.036565283893 -0.994991959134 -96.00213933 EL+E0+ET+PV-TS: -12552.558804199651 -341572.490272122202 -32956738.49597942 OTHER THERMODINAMIC FUNCTIONS: mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K) ENTROPY : 0.289524051643 7.878349972790 760.14529047 HEAT CAPACITY : 0.310037302589 8.436543909057 814.00282323 ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 29311.22 TCPU 28863.17 EEEEEEEEEE TERMINATION DATE 15 05 2011 TIME 23:21:28.0 NODE 0 CPU TIME = 28863.166 NODE 1 CPU TIME = 28854.258 NODE 2 CPU TIME = 28849.949 NODE 3 CPU TIME = 28862.611 NODE 4 CPU TIME = 28867.518 NODE 5 CPU TIME = 28868.051 NODE 6 CPU TIME = 28868.711 NODE 7 CPU TIME = 28860.894 NODE 8 CPU TIME = 28995.620 NODE 9 CPU TIME = 28978.039 NODE 10 CPU TIME = 28976.067 NODE 11 CPU TIME = 28974.701 NODE 12 CPU TIME = 28971.848 NODE 13 CPU TIME = 28994.685 NODE 14 CPU TIME = 28969.453 NODE 15 CPU TIME = 28984.998 TOTAL CPU TIME = 462740.571 Sun May 15 23:21:28 CEST 2011 Contents of temporary directory in master node n025.leo1: total 3005417 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 dffit3.dat -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe1 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe10 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe11 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe12 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe13 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe14 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe15 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe2 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe3 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe4 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe5 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe6 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe7 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe8 -rw-r--r--+ 1 c71460 c714 0 May 11 08:31 ERROR.pe9 -rw-r--r--+ 1 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fort.95.pe7 -rw-r--r--+ 1 c71460 c714 8939624 May 15 22:43 fort.95.pe8 -rw-r--r--+ 1 c71460 c714 8939624 May 15 22:43 fort.95.pe9 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe0 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe1 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe10 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe11 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe12 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe13 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe14 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe15 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe2 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe3 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe4 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe5 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe6 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe7 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe8 -rw-r--r--+ 1 c71460 c714 8875608 May 15 21:17 fort.96.pe9 -rw-r--r--+ 1 c71460 c714 10938630 May 15 23:21 FREQINFO.DAT -rw-r--r--+ 1 c71460 c714 440640 May 15 23:21 HESSFREQ.DAT -rw-r--r--+ 1 c71460 c714 3777 May 15 15:12 INPUT -rw-r--r--+ 1 c71460 c714 3777 May 15 15:12 Kilchoanite-FREQ.d12 -rw-r--r--+ 1 c71460 c714 0 May 11 10:18 OPTalist -rw-r--r--+ 1 c71460 c714 0 May 11 10:18 OPTclist -rw-r--r--+ 1 c71460 c714 0 May 11 10:18 scanlist -rw-r--r--+ 1 c71460 c714 21024 May 11 08:31 SCFOUT.LOG wave function binary file /mnt/x4540/hpc-scratch/c71460/leo1/Kilchoanite/Kilchoanite-FREQ.f9 file HESSFREQ.DAT saved as /mnt/x4540/hpc-scratch/c71460/leo1/Kilchoanite/Kilchoanite-FREQ.hessfreq file SCFOUT.LOG saved as /mnt/x4540/hpc-scratch/c71460/leo1/Kilchoanite/Kilchoanite-FREQ.SCFLOG file FREQINFO.DAT saved as /mnt/x4540/hpc-scratch/c71460/leo1/Kilchoanite/Kilchoanite-FREQ.freqinfo file fort.13 saved as /mnt/x4540/hpc-scratch/c71460/leo1/Kilchoanite/Kilchoanite-FREQ.f13