Entering Gaussian System, Link 0=/homes/rzepa/g98/g98 Input=SSRR_fm-5-ts.gjf Output=SSRR_fm-5-ts.log Initial command: /homes/rzepa/g98/l1.exe /scratch/Gau-27705.inp -scrdir=/scratch/ Entering Link 1 = /homes/rzepa/g98/l1.exe PID= 27706. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.11.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2002. *********************************************** Gaussian 98: x86-Linux-G98RevA.11.3 5-Feb-2002 23-Mar-2004 *********************************************** %mem=500MB %nproc=2 Will use up to 2 processors via shared memory. %chk=SSRR_fm-5-ts.chk %rwf=/scratch/51.rwf,1800MB,/scratch/52.rwf,1800MB,/scratch/53.rwf,1800MB,/scrat ch/54.rwf,1800MB,/scratch/55.rwf,1800MB,/scratch/56.rwf,1800MB,/scratch/57.rwf,1 800MB,/scratch/58.rwf,1800MB,/scratch/59.rwf,1800MB ------------------------------------------- # b3lyp/Gen freq guess=read geom=checkpoint ------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=7,11=2,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,42=-5/2; 8/6=4,11=11/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- from RRSS_fm.gjf ---------------- Redundant internal coordinates taken from checkpoint file: SSRR_fm-5-ts.chk Charge = 0 Multiplicity = 1 O,0,-6.3245965224,1.478322645,-0.4848610542 Mg,0,0.4707177508,-0.6066318366,0.0710647837 O,0,0.6621977616,1.1465608188,-1.1300625069 C,0,-5.1718513185,1.7911910564,-1.1185586307 N,0,-0.4924037165,-2.3491559948,0.6980113329 N,0,2.1624625469,-1.7685154694,-0.3311591529 O,0,-5.1194369787,2.2711996329,-2.226234821 C,0,0.034384455,-3.5674397699,0.8297963712 C,0,1.3412346264,-3.9056999342,0.4479316798 C,0,2.336536707,-3.0616577645,-0.0888428922 O,0,-2.8182658522,1.8825127476,-0.9648367309 C,0,-1.6636263301,1.2567374612,-0.7669472933 C,0,-0.4911564434,1.7557397408,-1.6058286836 C,0,-3.9827408848,1.4104948673,-0.2424648764 O,0,-1.5264384107,0.3285854366,0.0200993884 C,0,-7.5244530664,1.7591821035,-1.2244769259 O,0,0.260176427,2.797182666,0.8707935123 C,0,1.2780353278,1.9101189967,0.6165868648 O,0,1.2614256051,0.8325872661,1.2584873524 O,0,2.9167056055,3.5863556563,1.1948856872 C,0,1.9837141734,4.4934014953,1.521095294 C,0,0.5236326709,4.1777377318,1.1975738311 C,0,2.6066294159,2.5553079604,0.1981720311 O,0,2.2735835729,5.5152942689,2.0995462027 C,0,-0.0580190757,5.1377305437,0.158862487 C,0,2.7343339004,3.1295789969,-1.2093363038 C,0,-0.7570857017,1.5000015344,-3.1003996049 C,0,-4.0315636028,2.01523038,1.1594234898 C,0,-1.8943828744,-2.1672910716,1.0161458385 C,0,3.2790634088,-0.9435008371,-0.7402753494 C,0,-2.871019254,-2.4356678729,0.0018831832 C,0,-4.2155637865,-2.0546184728,0.2458058677 C,0,-4.5890297342,-1.4505989858,1.4713655803 C,0,-3.6216164328,-1.2287984554,2.4723154992 C,0,-2.2649159667,-1.5769274877,2.265898796 C,0,-2.462756161,-3.110069585,-1.3367818507 C,0,-1.2185519623,-1.3039877055,3.3761363321 C,0,4.2435912605,-0.4977900197,0.2303205401 C,0,5.2379467077,0.4287791298,-0.1905099099 C,0,5.3010189744,0.876153602,-1.527557333 C,0,4.3756575534,0.3978525831,-2.4792224993 C,0,3.3447816237,-0.5055438346,-2.1069779488 C,0,4.2793570828,-1.0279472722,1.6912527837 C,0,2.3531765873,-1.0608582489,-3.1649370825 C,0,-2.0485368927,-2.0476069619,-2.4054965669 C,0,-3.5733498201,-4.052058888,-1.9057533312 C,0,-1.1377578193,0.2171063285,3.7175027077 C,0,-1.5210167144,-2.1462664935,4.6606421911 C,0,2.1851072869,-0.1172850567,-4.396247934 C,0,2.7660333769,-2.4920681327,-3.6472237758 C,0,4.1104063893,0.1112367544,2.7462065457 C,0,5.6149884169,-1.8039590804,1.9611236591 C,0,-0.807636003,-4.6838800184,1.4377446332 C,0,3.6681110822,-3.7569304354,-0.3615008804 H,0,1.6336741595,-4.9390505096,0.6012947629 H,0,-0.4566095481,2.8461423067,-1.459830124 H,0,-3.9561500911,0.3178208587,-0.1486065185 H,0,-7.5371088445,1.1985502165,-2.1629950351 H,0,-7.5958431001,2.826738535,-1.4485158806 H,0,-8.3456761092,1.4468109788,-0.578839312 H,0,-0.0093075044,4.3379072479,2.1407845845 H,0,3.3953812742,1.8200888601,0.3352397552 H,0,0.0441816558,6.1622377526,0.5280694945 H,0,-1.1191983604,4.9173103321,0.0083956699 H,0,0.4552196884,5.0626752031,-0.8035421592 H,0,3.5278992606,3.885477985,-1.1963265079 H,0,1.8159216214,3.5857065255,-1.5837173368 H,0,3.0449970593,2.3241819118,-1.873432045 H,0,-1.6910019167,1.9798677391,-3.4118600916 H,0,-0.8239064144,0.4279762526,-3.3041107343 H,0,0.0694041207,1.9054727232,-3.6878064193 H,0,-4.9601384673,1.7168000805,1.6510697213 H,0,-3.9866527138,3.1083865251,1.1157413106 H,0,-3.1946094265,1.6331643148,1.7470721393 H,0,-4.9874617282,-2.2634688297,-0.5056460962 H,0,-5.6411444638,-1.1875756787,1.6503266521 H,0,-3.9271539043,-0.791428021,3.4322349301 H,0,-1.5679411212,-3.731458893,-1.1433240133 H,0,-0.2274813386,-1.619405382,2.9893061057 H,0,5.9889824399,0.7730396901,0.5325188513 H,0,6.0909264528,1.5755506902,-1.8350353882 H,0,4.4704949274,0.712425664,-3.5253888066 H,0,3.4347765276,-1.7336331814,1.8200914138 H,0,1.3645967245,-1.1555529421,-2.6656428533 H,0,-1.7801205548,-2.5412539291,-3.3543772896 H,0,-1.1630027296,-1.4901819114,-2.0485893216 H,0,-2.8664337925,-1.3336779019,-2.5967228047 H,0,-3.1719541047,-4.6170550022,-2.7607143201 H,0,-4.4450927229,-3.4787495156,-2.2549709985 H,0,-3.9074076102,-4.7689400068,-1.1402407543 H,0,-0.3524806727,0.3943836276,4.4703166447 H,0,-2.095091348,0.5843722428,4.1195957029 H,0,-0.8847038886,0.7986157291,2.8127343101 H,0,-0.7362181251,-1.9738319755,5.4129241393 H,0,-1.547257501,-3.2217675974,4.4257312138 H,0,-2.4903738005,-1.8606300698,5.0972738793 H,0,1.3319877893,-0.4537557256,-5.0047589415 H,0,3.083785426,-0.1284572765,-5.0330194863 H,0,2.0010367005,0.9194129516,-4.0724828272 H,0,2.070168147,-2.8326998004,-4.4295810686 H,0,2.7284885245,-3.2134683006,-2.8162154753 H,0,3.7858746845,-2.4853155753,-4.0631922593 H,0,4.1644194484,-0.314200854,3.7603622049 H,0,3.1310012273,0.6012750573,2.6232418516 H,0,4.9019986416,0.8687073196,2.6438467549 H,0,5.5741891892,-2.276834604,2.95422588 H,0,6.4726829,-1.1142296454,1.9417096408 H,0,5.784738076,-2.5876365439,1.2078658762 H,0,-1.6975296118,-4.8991458088,0.8354395375 H,0,-0.2267809967,-5.6083480887,1.5239195383 H,0,-1.152257139,-4.4050550039,2.4409707772 H,0,4.3621081147,-3.1414318756,-0.9381508901 H,0,4.1532419682,-4.0278553303,0.5842815333 H,0,3.4934113172,-4.6913036482,-0.9089072236 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,4) 1.3521 calculate D2E/DX2 analyticall! ! R2 R(1,16) 1.4372 calculate D2E/DX2 analyticall! ! R3 R(2,3) 2.1338 calculate D2E/DX2 analyticall! ! R4 R(2,5) 2.0874 calculate D2E/DX2 analyticall! ! R5 R(2,6) 2.0914 calculate D2E/DX2 analyticall! ! R6 R(2,15) 2.2059 calculate D2E/DX2 analyticall! ! R7 R(2,19) 2.0265 calculate D2E/DX2 analyticall! ! R8 R(3,13) 1.3884 calculate D2E/DX2 analyticall! ! R9 R(4,7) 1.2083 calculate D2E/DX2 analyticall! ! R10 R(4,14) 1.5253 calculate D2E/DX2 analyticall! ! R11 R(5,8) 1.3338 calculate D2E/DX2 analyticall! ! R12 R(5,29) 1.4491 calculate D2E/DX2 analyticall! ! R13 R(6,10) 1.3271 calculate D2E/DX2 analyticall! ! R14 R(6,30) 1.4474 calculate D2E/DX2 analyticall! ! R15 R(8,9) 1.4029 calculate D2E/DX2 analyticall! ! R16 R(8,53) 1.5248 calculate D2E/DX2 analyticall! ! R17 R(9,10) 1.4111 calculate D2E/DX2 analyticall! ! R18 R(9,55) 1.0848 calculate D2E/DX2 analyticall! ! R19 R(10,54) 1.5267 calculate D2E/DX2 analyticall! ! R20 R(11,12) 1.3281 calculate D2E/DX2 analyticall! ! R21 R(11,14) 1.4494 calculate D2E/DX2 analyticall! ! R22 R(12,13) 1.5256 calculate D2E/DX2 analyticall! ! R23 R(12,15) 1.2246 calculate D2E/DX2 analyticall! ! R24 R(13,27) 1.5394 calculate D2E/DX2 analyticall! ! R25 R(13,56) 1.1007 calculate D2E/DX2 analyticall! ! R26 R(14,28) 1.5275 calculate D2E/DX2 analyticall! ! R27 R(14,57) 1.097 calculate D2E/DX2 analyticall! ! R28 R(16,58) 1.0933 calculate D2E/DX2 analyticall! ! R29 R(16,59) 1.0931 calculate D2E/DX2 analyticall! ! R30 R(16,60) 1.0903 calculate D2E/DX2 analyticall! ! R31 R(17,18) 1.3739 calculate D2E/DX2 analyticall! ! R32 R(17,22) 1.443 calculate D2E/DX2 analyticall! ! R33 R(18,19) 1.2543 calculate D2E/DX2 analyticall! ! R34 R(18,23) 1.5351 calculate D2E/DX2 analyticall! ! R35 R(20,21) 1.3415 calculate D2E/DX2 analyticall! ! R36 R(20,23) 1.4672 calculate D2E/DX2 analyticall! ! R37 R(21,22) 1.5284 calculate D2E/DX2 analyticall! ! R38 R(21,24) 1.2095 calculate D2E/DX2 analyticall! ! R39 R(22,25) 1.5293 calculate D2E/DX2 analyticall! ! R40 R(22,61) 1.0951 calculate D2E/DX2 analyticall! ! R41 R(23,26) 1.5255 calculate D2E/DX2 analyticall! ! R42 R(23,62) 1.087 calculate D2E/DX2 analyticall! ! R43 R(25,63) 1.0938 calculate D2E/DX2 analyticall! ! R44 R(25,64) 1.0942 calculate D2E/DX2 analyticall! ! R45 R(25,65) 1.0933 calculate D2E/DX2 analyticall! ! R46 R(26,66) 1.096 calculate D2E/DX2 analyticall! ! R47 R(26,67) 1.0916 calculate D2E/DX2 analyticall! ! R48 R(26,68) 1.0891 calculate D2E/DX2 analyticall! ! R49 R(27,69) 1.0952 calculate D2E/DX2 analyticall! ! R50 R(27,70) 1.0933 calculate D2E/DX2 analyticall! ! R51 R(27,71) 1.092 calculate D2E/DX2 analyticall! ! R52 R(28,72) 1.0923 calculate D2E/DX2 analyticall! ! R53 R(28,73) 1.0949 calculate D2E/DX2 analyticall! ! R54 R(28,74) 1.0917 calculate D2E/DX2 analyticall! ! R55 R(29,31) 1.4334 calculate D2E/DX2 analyticall! ! R56 R(29,35) 1.431 calculate D2E/DX2 analyticall! ! R57 R(30,38) 1.4391 calculate D2E/DX2 analyticall! ! R58 R(30,42) 1.4367 calculate D2E/DX2 analyticall! ! R59 R(31,32) 1.4186 calculate D2E/DX2 analyticall! ! R60 R(31,36) 1.5536 calculate D2E/DX2 analyticall! ! R61 R(32,33) 1.4164 calculate D2E/DX2 analyticall! ! R62 R(32,75) 1.0973 calculate D2E/DX2 analyticall! ! R63 R(33,34) 1.4096 calculate D2E/DX2 analyticall! ! R64 R(33,76) 1.0992 calculate D2E/DX2 analyticall! ! R65 R(34,35) 1.4158 calculate D2E/DX2 analyticall! ! R66 R(34,77) 1.0982 calculate D2E/DX2 analyticall! ! R67 R(35,37) 1.5498 calculate D2E/DX2 analyticall! ! R68 R(36,45) 1.5629 calculate D2E/DX2 analyticall! ! R69 R(36,46) 1.5635 calculate D2E/DX2 analyticall! ! R70 R(36,78) 1.1065 calculate D2E/DX2 analyticall! ! R71 R(37,47) 1.561 calculate D2E/DX2 analyticall! ! R72 R(37,48) 1.5655 calculate D2E/DX2 analyticall! ! R73 R(37,79) 1.1097 calculate D2E/DX2 analyticall! ! R74 R(38,39) 1.4228 calculate D2E/DX2 analyticall! ! R75 R(38,43) 1.5546 calculate D2E/DX2 analyticall! ! R76 R(39,40) 1.4113 calculate D2E/DX2 analyticall! ! R77 R(39,80) 1.0979 calculate D2E/DX2 analyticall! ! R78 R(40,41) 1.4109 calculate D2E/DX2 analyticall! ! R79 R(40,81) 1.0989 calculate D2E/DX2 analyticall! ! R80 R(41,42) 1.4204 calculate D2E/DX2 analyticall! ! R81 R(41,82) 1.0965 calculate D2E/DX2 analyticall! ! R82 R(42,44) 1.5527 calculate D2E/DX2 analyticall! ! R83 R(43,51) 1.5618 calculate D2E/DX2 analyticall! ! R84 R(43,52) 1.5681 calculate D2E/DX2 analyticall! ! R85 R(43,83) 1.1081 calculate D2E/DX2 analyticall! ! R86 R(44,49) 1.5604 calculate D2E/DX2 analyticall! ! R87 R(44,50) 1.5657 calculate D2E/DX2 analyticall! ! R88 R(44,84) 1.1116 calculate D2E/DX2 analyticall! ! R89 R(45,85) 1.1028 calculate D2E/DX2 analyticall! ! R90 R(45,86) 1.1056 calculate D2E/DX2 analyticall! ! R91 R(45,87) 1.1024 calculate D2E/DX2 analyticall! ! R92 R(46,88) 1.1006 calculate D2E/DX2 analyticall! ! R93 R(46,89) 1.1003 calculate D2E/DX2 analyticall! ! R94 R(46,90) 1.1007 calculate D2E/DX2 analyticall! ! R95 R(47,91) 1.1022 calculate D2E/DX2 analyticall! ! R96 R(47,92) 1.1014 calculate D2E/DX2 analyticall! ! R97 R(47,93) 1.1049 calculate D2E/DX2 analyticall! ! R98 R(48,94) 1.1007 calculate D2E/DX2 analyticall! ! R99 R(48,95) 1.1012 calculate D2E/DX2 analyticall! ! R100 R(48,96) 1.1009 calculate D2E/DX2 analyticall! ! R101 R(49,97) 1.1006 calculate D2E/DX2 analyticall! ! R102 R(49,98) 1.1015 calculate D2E/DX2 analyticall! ! R103 R(49,99) 1.1016 calculate D2E/DX2 analyticall! ! R104 R(50,100) 1.1011 calculate D2E/DX2 analyticall! ! R105 R(50,101) 1.1011 calculate D2E/DX2 analyticall! ! R106 R(50,102) 1.1014 calculate D2E/DX2 analyticall! ! R107 R(51,103) 1.1011 calculate D2E/DX2 analyticall! ! R108 R(51,104) 1.102 calculate D2E/DX2 analyticall! ! R109 R(51,105) 1.1004 calculate D2E/DX2 analyticall! ! R110 R(52,106) 1.1007 calculate D2E/DX2 analyticall! ! R111 R(52,107) 1.1008 calculate D2E/DX2 analyticall! ! R112 R(52,108) 1.1002 calculate D2E/DX2 analyticall! ! R113 R(53,109) 1.0959 calculate D2E/DX2 analyticall! ! R114 R(53,110) 1.0952 calculate D2E/DX2 analyticall! ! R115 R(53,111) 1.0968 calculate D2E/DX2 analyticall! ! R116 R(54,112) 1.0922 calculate D2E/DX2 analyticall! ! R117 R(54,113) 1.0969 calculate D2E/DX2 analyticall! ! R118 R(54,114) 1.0969 calculate D2E/DX2 analyticall! ! A1 A(4,1,16) 115.1721 calculate D2E/DX2 analyticall! ! A2 A(3,2,5) 153.6858 calculate D2E/DX2 analyticall! ! A3 A(3,2,6) 105.9989 calculate D2E/DX2 analyticall! ! A4 A(3,2,15) 73.7335 calculate D2E/DX2 analyticall! ! A5 A(3,2,19) 73.2193 calculate D2E/DX2 analyticall! ! A6 A(5,2,6) 88.1217 calculate D2E/DX2 analyticall! ! A7 A(5,2,15) 86.7391 calculate D2E/DX2 analyticall! ! A8 A(5,2,19) 126.6502 calculate D2E/DX2 analyticall! ! A9 A(6,2,15) 164.4685 calculate D2E/DX2 analyticall! ! A10 A(6,2,19) 101.048 calculate D2E/DX2 analyticall! ! A11 A(15,2,19) 93.7672 calculate D2E/DX2 analyticall! ! A12 A(2,3,13) 118.6102 calculate D2E/DX2 analyticall! ! A13 A(1,4,7) 123.9532 calculate D2E/DX2 analyticall! ! A14 A(1,4,14) 109.7365 calculate D2E/DX2 analyticall! ! A15 A(7,4,14) 126.2894 calculate D2E/DX2 analyticall! ! A16 A(2,5,8) 127.5845 calculate D2E/DX2 analyticall! ! A17 A(2,5,29) 114.0529 calculate D2E/DX2 analyticall! ! A18 A(8,5,29) 118.3626 calculate D2E/DX2 analyticall! ! A19 A(2,6,10) 127.7582 calculate D2E/DX2 analyticall! ! A20 A(2,6,30) 111.2077 calculate D2E/DX2 analyticall! ! A21 A(10,6,30) 120.3874 calculate D2E/DX2 analyticall! ! A22 A(5,8,9) 124.1419 calculate D2E/DX2 analyticall! ! A23 A(5,8,53) 119.3444 calculate D2E/DX2 analyticall! ! A24 A(9,8,53) 116.5127 calculate D2E/DX2 analyticall! ! A25 A(8,9,10) 128.0522 calculate D2E/DX2 analyticall! ! A26 A(8,9,55) 116.2515 calculate D2E/DX2 analyticall! ! A27 A(10,9,55) 115.6837 calculate D2E/DX2 analyticall! ! A28 A(6,10,9) 124.0404 calculate D2E/DX2 analyticall! ! A29 A(6,10,54) 121.7047 calculate D2E/DX2 analyticall! ! A30 A(9,10,54) 114.2505 calculate D2E/DX2 analyticall! ! A31 A(12,11,14) 118.0849 calculate D2E/DX2 analyticall! ! A32 A(11,12,13) 115.6008 calculate D2E/DX2 analyticall! ! A33 A(11,12,15) 123.3839 calculate D2E/DX2 analyticall! ! A34 A(13,12,15) 121.0108 calculate D2E/DX2 analyticall! ! A35 A(3,13,12) 107.8476 calculate D2E/DX2 analyticall! ! A36 A(3,13,27) 113.7843 calculate D2E/DX2 analyticall! ! A37 A(3,13,56) 111.2931 calculate D2E/DX2 analyticall! ! A38 A(12,13,27) 110.2887 calculate D2E/DX2 analyticall! ! A39 A(12,13,56) 105.9751 calculate D2E/DX2 analyticall! ! A40 A(27,13,56) 107.384 calculate D2E/DX2 analyticall! ! A41 A(4,14,11) 104.9992 calculate D2E/DX2 analyticall! ! A42 A(4,14,28) 113.7915 calculate D2E/DX2 analyticall! ! A43 A(4,14,57) 108.4601 calculate D2E/DX2 analyticall! ! A44 A(11,14,28) 110.742 calculate D2E/DX2 analyticall! ! A45 A(11,14,57) 110.3377 calculate D2E/DX2 analyticall! ! A46 A(28,14,57) 108.4559 calculate D2E/DX2 analyticall! ! A47 A(2,15,12) 115.9508 calculate D2E/DX2 analyticall! ! A48 A(1,16,58) 110.562 calculate D2E/DX2 analyticall! ! A49 A(1,16,59) 110.5386 calculate D2E/DX2 analyticall! ! A50 A(1,16,60) 105.5501 calculate D2E/DX2 analyticall! ! A51 A(58,16,59) 108.9109 calculate D2E/DX2 analyticall! ! A52 A(58,16,60) 110.6519 calculate D2E/DX2 analyticall! ! A53 A(59,16,60) 110.607 calculate D2E/DX2 analyticall! ! A54 A(18,17,22) 121.6263 calculate D2E/DX2 analyticall! ! A55 A(17,18,19) 116.7535 calculate D2E/DX2 analyticall! ! A56 A(17,18,23) 114.8517 calculate D2E/DX2 analyticall! ! A57 A(19,18,23) 120.7966 calculate D2E/DX2 analyticall! ! A58 A(2,19,18) 108.3854 calculate D2E/DX2 analyticall! ! A59 A(21,20,23) 119.5617 calculate D2E/DX2 analyticall! ! A60 A(20,21,22) 118.2464 calculate D2E/DX2 analyticall! ! A61 A(20,21,24) 121.3914 calculate D2E/DX2 analyticall! ! A62 A(22,21,24) 120.309 calculate D2E/DX2 analyticall! ! A63 A(17,22,21) 114.831 calculate D2E/DX2 analyticall! ! A64 A(17,22,25) 112.1679 calculate D2E/DX2 analyticall! ! A65 A(17,22,61) 104.2485 calculate D2E/DX2 analyticall! ! A66 A(21,22,25) 112.1754 calculate D2E/DX2 analyticall! ! A67 A(21,22,61) 104.6177 calculate D2E/DX2 analyticall! ! A68 A(25,22,61) 107.9435 calculate D2E/DX2 analyticall! ! A69 A(18,23,20) 107.0438 calculate D2E/DX2 analyticall! ! A70 A(18,23,26) 118.8261 calculate D2E/DX2 analyticall! ! A71 A(18,23,62) 108.022 calculate D2E/DX2 analyticall! ! A72 A(20,23,26) 110.1546 calculate D2E/DX2 analyticall! ! A73 A(20,23,62) 103.6687 calculate D2E/DX2 analyticall! ! A74 A(26,23,62) 108.0732 calculate D2E/DX2 analyticall! ! A75 A(22,25,63) 108.8544 calculate D2E/DX2 analyticall! ! A76 A(22,25,64) 109.6209 calculate D2E/DX2 analyticall! ! A77 A(22,25,65) 112.1015 calculate D2E/DX2 analyticall! ! A78 A(63,25,64) 109.0087 calculate D2E/DX2 analyticall! ! A79 A(63,25,65) 108.5166 calculate D2E/DX2 analyticall! ! A80 A(64,25,65) 108.6867 calculate D2E/DX2 analyticall! ! A81 A(23,26,66) 108.0159 calculate D2E/DX2 analyticall! ! A82 A(23,26,67) 113.7838 calculate D2E/DX2 analyticall! ! A83 A(23,26,68) 107.9439 calculate D2E/DX2 analyticall! ! A84 A(66,26,67) 108.9679 calculate D2E/DX2 analyticall! ! A85 A(66,26,68) 108.1023 calculate D2E/DX2 analyticall! ! A86 A(67,26,68) 109.8674 calculate D2E/DX2 analyticall! ! A87 A(13,27,69) 110.5249 calculate D2E/DX2 analyticall! ! A88 A(13,27,70) 110.7543 calculate D2E/DX2 analyticall! ! A89 A(13,27,71) 109.2569 calculate D2E/DX2 analyticall! ! A90 A(69,27,70) 108.9373 calculate D2E/DX2 analyticall! ! A91 A(69,27,71) 109.2518 calculate D2E/DX2 analyticall! ! A92 A(70,27,71) 108.0664 calculate D2E/DX2 analyticall! ! A93 A(14,28,72) 109.3962 calculate D2E/DX2 analyticall! ! A94 A(14,28,73) 110.9355 calculate D2E/DX2 analyticall! ! A95 A(14,28,74) 109.3269 calculate D2E/DX2 analyticall! ! A96 A(72,28,73) 109.0021 calculate D2E/DX2 analyticall! ! A97 A(72,28,74) 108.2914 calculate D2E/DX2 analyticall! ! A98 A(73,28,74) 109.8422 calculate D2E/DX2 analyticall! ! A99 A(5,29,31) 118.7089 calculate D2E/DX2 analyticall! ! A100 A(5,29,35) 119.6062 calculate D2E/DX2 analyticall! ! A101 A(31,29,35) 121.2522 calculate D2E/DX2 analyticall! ! A102 A(6,30,38) 120.1964 calculate D2E/DX2 analyticall! ! A103 A(6,30,42) 118.5521 calculate D2E/DX2 analyticall! ! A104 A(38,30,42) 121.0996 calculate D2E/DX2 analyticall! ! A105 A(29,31,32) 118.2821 calculate D2E/DX2 analyticall! ! A106 A(29,31,36) 120.7939 calculate D2E/DX2 analyticall! ! A107 A(32,31,36) 120.9195 calculate D2E/DX2 analyticall! ! A108 A(31,32,33) 120.8779 calculate D2E/DX2 analyticall! ! A109 A(31,32,75) 119.8567 calculate D2E/DX2 analyticall! ! A110 A(33,32,75) 119.2228 calculate D2E/DX2 analyticall! ! A111 A(32,33,34) 120.036 calculate D2E/DX2 analyticall! ! A112 A(32,33,76) 119.6893 calculate D2E/DX2 analyticall! ! A113 A(34,33,76) 120.2424 calculate D2E/DX2 analyticall! ! A114 A(33,34,35) 121.027 calculate D2E/DX2 analyticall! ! A115 A(33,34,77) 119.4982 calculate D2E/DX2 analyticall! ! A116 A(35,34,77) 119.4698 calculate D2E/DX2 analyticall! ! A117 A(29,35,34) 118.4837 calculate D2E/DX2 analyticall! ! A118 A(29,35,37) 121.5652 calculate D2E/DX2 analyticall! ! A119 A(34,35,37) 119.9486 calculate D2E/DX2 analyticall! ! A120 A(31,36,45) 111.332 calculate D2E/DX2 analyticall! ! A121 A(31,36,46) 112.8581 calculate D2E/DX2 analyticall! ! A122 A(31,36,78) 107.7979 calculate D2E/DX2 analyticall! ! A123 A(45,36,46) 110.4262 calculate D2E/DX2 analyticall! ! A124 A(45,36,78) 106.6788 calculate D2E/DX2 analyticall! ! A125 A(46,36,78) 107.4412 calculate D2E/DX2 analyticall! ! A126 A(35,37,47) 111.2969 calculate D2E/DX2 analyticall! ! A127 A(35,37,48) 111.2586 calculate D2E/DX2 analyticall! ! A128 A(35,37,79) 107.6504 calculate D2E/DX2 analyticall! ! A129 A(47,37,48) 110.7829 calculate D2E/DX2 analyticall! ! A130 A(47,37,79) 107.8775 calculate D2E/DX2 analyticall! ! A131 A(48,37,79) 107.7974 calculate D2E/DX2 analyticall! ! A132 A(30,38,39) 118.074 calculate D2E/DX2 analyticall! ! A133 A(30,38,43) 122.9303 calculate D2E/DX2 analyticall! ! A134 A(39,38,43) 118.9451 calculate D2E/DX2 analyticall! ! A135 A(38,39,40) 121.1899 calculate D2E/DX2 analyticall! ! A136 A(38,39,80) 119.1763 calculate D2E/DX2 analyticall! ! A137 A(40,39,80) 119.6 calculate D2E/DX2 analyticall! ! A138 A(39,40,41) 120.1476 calculate D2E/DX2 analyticall! ! A139 A(39,40,81) 119.9298 calculate D2E/DX2 analyticall! ! A140 A(41,40,81) 119.8975 calculate D2E/DX2 analyticall! ! A141 A(40,41,42) 120.9876 calculate D2E/DX2 analyticall! ! A142 A(40,41,82) 119.3098 calculate D2E/DX2 analyticall! ! A143 A(42,41,82) 119.6878 calculate D2E/DX2 analyticall! ! A144 A(30,42,41) 118.4511 calculate D2E/DX2 analyticall! ! A145 A(30,42,44) 120.66 calculate D2E/DX2 analyticall! ! A146 A(41,42,44) 120.8245 calculate D2E/DX2 analyticall! ! A147 A(38,43,51) 112.5538 calculate D2E/DX2 analyticall! ! A148 A(38,43,52) 110.4934 calculate D2E/DX2 analyticall! ! A149 A(38,43,83) 107.9937 calculate D2E/DX2 analyticall! ! A150 A(51,43,52) 109.6853 calculate D2E/DX2 analyticall! ! A151 A(51,43,83) 107.6695 calculate D2E/DX2 analyticall! ! A152 A(52,43,83) 108.3019 calculate D2E/DX2 analyticall! ! A153 A(42,44,49) 112.9665 calculate D2E/DX2 analyticall! ! A154 A(42,44,50) 111.6172 calculate D2E/DX2 analyticall! ! A155 A(42,44,84) 107.0007 calculate D2E/DX2 analyticall! ! A156 A(49,44,50) 109.7612 calculate D2E/DX2 analyticall! ! A157 A(49,44,84) 108.0703 calculate D2E/DX2 analyticall! ! A158 A(50,44,84) 107.1579 calculate D2E/DX2 analyticall! ! A159 A(36,45,85) 110.4009 calculate D2E/DX2 analyticall! ! A160 A(36,45,86) 109.5298 calculate D2E/DX2 analyticall! ! A161 A(36,45,87) 111.2383 calculate D2E/DX2 analyticall! ! A162 A(85,45,86) 107.9699 calculate D2E/DX2 analyticall! ! A163 A(85,45,87) 108.7377 calculate D2E/DX2 analyticall! ! A164 A(86,45,87) 108.8897 calculate D2E/DX2 analyticall! ! A165 A(36,46,88) 109.4463 calculate D2E/DX2 analyticall! ! A166 A(36,46,89) 111.3685 calculate D2E/DX2 analyticall! ! A167 A(36,46,90) 110.7869 calculate D2E/DX2 analyticall! ! A168 A(88,46,89) 108.053 calculate D2E/DX2 analyticall! ! A169 A(88,46,90) 108.4577 calculate D2E/DX2 analyticall! ! A170 A(89,46,90) 108.6418 calculate D2E/DX2 analyticall! ! A171 A(37,47,91) 110.0577 calculate D2E/DX2 analyticall! ! A172 A(37,47,92) 111.0865 calculate D2E/DX2 analyticall! ! A173 A(37,47,93) 110.2198 calculate D2E/DX2 analyticall! ! A174 A(91,47,92) 108.4391 calculate D2E/DX2 analyticall! ! A175 A(91,47,93) 108.1482 calculate D2E/DX2 analyticall! ! A176 A(92,47,93) 108.8159 calculate D2E/DX2 analyticall! ! A177 A(37,48,94) 109.7995 calculate D2E/DX2 analyticall! ! A178 A(37,48,95) 110.7961 calculate D2E/DX2 analyticall! ! A179 A(37,48,96) 110.8522 calculate D2E/DX2 analyticall! ! A180 A(94,48,95) 108.4088 calculate D2E/DX2 analyticall! ! A181 A(94,48,96) 108.4272 calculate D2E/DX2 analyticall! ! A182 A(95,48,96) 108.4845 calculate D2E/DX2 analyticall! ! A183 A(44,49,97) 109.5677 calculate D2E/DX2 analyticall! ! A184 A(44,49,98) 111.2346 calculate D2E/DX2 analyticall! ! A185 A(44,49,99) 110.804 calculate D2E/DX2 analyticall! ! A186 A(97,49,98) 108.0411 calculate D2E/DX2 analyticall! ! A187 A(97,49,99) 108.7047 calculate D2E/DX2 analyticall! ! A188 A(98,49,99) 108.4089 calculate D2E/DX2 analyticall! ! A189 A(44,50,100) 109.5734 calculate D2E/DX2 analyticall! ! A190 A(44,50,101) 110.942 calculate D2E/DX2 analyticall! ! A191 A(44,50,102) 110.7863 calculate D2E/DX2 analyticall! ! A192 A(100,50,101) 108.1812 calculate D2E/DX2 analyticall! ! A193 A(100,50,102) 108.586 calculate D2E/DX2 analyticall! ! A194 A(101,50,102) 108.7001 calculate D2E/DX2 analyticall! ! A195 A(43,51,103) 109.5729 calculate D2E/DX2 analyticall! ! A196 A(43,51,104) 110.1886 calculate D2E/DX2 analyticall! ! A197 A(43,51,105) 111.1889 calculate D2E/DX2 analyticall! ! A198 A(103,51,104) 108.5523 calculate D2E/DX2 analyticall! ! A199 A(103,51,105) 108.4426 calculate D2E/DX2 analyticall! ! A200 A(104,51,105) 108.8355 calculate D2E/DX2 analyticall! ! A201 A(43,52,106) 109.6523 calculate D2E/DX2 analyticall! ! A202 A(43,52,107) 110.5204 calculate D2E/DX2 analyticall! ! A203 A(43,52,108) 111.4753 calculate D2E/DX2 analyticall! ! A204 A(106,52,107) 108.2993 calculate D2E/DX2 analyticall! ! A205 A(106,52,108) 108.5083 calculate D2E/DX2 analyticall! ! A206 A(107,52,108) 108.3023 calculate D2E/DX2 analyticall! ! A207 A(8,53,109) 111.9069 calculate D2E/DX2 analyticall! ! A208 A(8,53,110) 110.8879 calculate D2E/DX2 analyticall! ! A209 A(8,53,111) 110.6137 calculate D2E/DX2 analyticall! ! A210 A(109,53,110) 107.9449 calculate D2E/DX2 analyticall! ! A211 A(109,53,111) 107.3075 calculate D2E/DX2 analyticall! ! A212 A(110,53,111) 108.0146 calculate D2E/DX2 analyticall! ! A213 A(10,54,112) 113.0687 calculate D2E/DX2 analyticall! ! A214 A(10,54,113) 110.1348 calculate D2E/DX2 analyticall! ! A215 A(10,54,114) 109.7636 calculate D2E/DX2 analyticall! ! A216 A(112,54,113) 108.2628 calculate D2E/DX2 analyticall! ! A217 A(112,54,114) 108.5263 calculate D2E/DX2 analyticall! ! A218 A(113,54,114) 106.8776 calculate D2E/DX2 analyticall! ! D1 D(16,1,4,7) -0.098 calculate D2E/DX2 analyticall! ! D2 D(16,1,4,14) -178.5241 calculate D2E/DX2 analyticall! ! D3 D(4,1,16,58) 60.0396 calculate D2E/DX2 analyticall! ! D4 D(4,1,16,59) -60.6367 calculate D2E/DX2 analyticall! ! D5 D(4,1,16,60) 179.7345 calculate D2E/DX2 analyticall! ! D6 D(5,2,3,13) 28.0918 calculate D2E/DX2 analyticall! ! D7 D(6,2,3,13) 148.2814 calculate D2E/DX2 analyticall! ! D8 D(15,2,3,13) -15.5486 calculate D2E/DX2 analyticall! ! D9 D(19,2,3,13) -114.7251 calculate D2E/DX2 analyticall! ! D10 D(3,2,5,8) 129.5973 calculate D2E/DX2 analyticall! ! D11 D(3,2,5,29) -50.3944 calculate D2E/DX2 analyticall! ! D12 D(6,2,5,8) 5.8333 calculate D2E/DX2 analyticall! ! D13 D(6,2,5,29) -174.1584 calculate D2E/DX2 analyticall! ! D14 D(15,2,5,8) 171.1707 calculate D2E/DX2 analyticall! ! D15 D(15,2,5,29) -8.821 calculate D2E/DX2 analyticall! ! D16 D(19,2,5,8) -96.5577 calculate D2E/DX2 analyticall! ! D17 D(19,2,5,29) 83.4506 calculate D2E/DX2 analyticall! ! D18 D(3,2,6,10) -162.014 calculate D2E/DX2 analyticall! ! D19 D(3,2,6,30) 27.2934 calculate D2E/DX2 analyticall! ! D20 D(5,2,6,10) -4.5568 calculate D2E/DX2 analyticall! ! D21 D(5,2,6,30) -175.2494 calculate D2E/DX2 analyticall! ! D22 D(15,2,6,10) -75.2549 calculate D2E/DX2 analyticall! ! D23 D(15,2,6,30) 114.0525 calculate D2E/DX2 analyticall! ! D24 D(19,2,6,10) 122.4653 calculate D2E/DX2 analyticall! ! D25 D(19,2,6,30) -48.2273 calculate D2E/DX2 analyticall! ! D26 D(3,2,15,12) 9.2877 calculate D2E/DX2 analyticall! ! D27 D(5,2,15,12) -152.8683 calculate D2E/DX2 analyticall! ! D28 D(6,2,15,12) -81.9922 calculate D2E/DX2 analyticall! ! D29 D(19,2,15,12) 80.5878 calculate D2E/DX2 analyticall! ! D30 D(3,2,19,18) 5.7316 calculate D2E/DX2 analyticall! ! D31 D(5,2,19,18) -154.7609 calculate D2E/DX2 analyticall! ! D32 D(6,2,19,18) 109.29 calculate D2E/DX2 analyticall! ! D33 D(15,2,19,18) -66.0251 calculate D2E/DX2 analyticall! ! D34 D(2,3,13,12) 18.1649 calculate D2E/DX2 analyticall! ! D35 D(2,3,13,27) -104.5185 calculate D2E/DX2 analyticall! ! D36 D(2,3,13,56) 134.0018 calculate D2E/DX2 analyticall! ! D37 D(1,4,14,11) -175.6028 calculate D2E/DX2 analyticall! ! D38 D(1,4,14,28) -54.3491 calculate D2E/DX2 analyticall! ! D39 D(1,4,14,57) 66.4426 calculate D2E/DX2 analyticall! ! D40 D(7,4,14,11) 6.017 calculate D2E/DX2 analyticall! ! D41 D(7,4,14,28) 127.2707 calculate D2E/DX2 analyticall! ! D42 D(7,4,14,57) -111.9376 calculate D2E/DX2 analyticall! ! D43 D(2,5,8,9) -5.7167 calculate D2E/DX2 analyticall! ! D44 D(2,5,8,53) 173.9084 calculate D2E/DX2 analyticall! ! D45 D(29,5,8,9) 174.2748 calculate D2E/DX2 analyticall! ! D46 D(29,5,8,53) -6.1002 calculate D2E/DX2 analyticall! ! D47 D(2,5,29,31) 94.4662 calculate D2E/DX2 analyticall! ! D48 D(2,5,29,35) -78.081 calculate D2E/DX2 analyticall! ! D49 D(8,5,29,31) -85.5264 calculate D2E/DX2 analyticall! ! D50 D(8,5,29,35) 101.9264 calculate D2E/DX2 analyticall! ! D51 D(2,6,10,9) 3.0673 calculate D2E/DX2 analyticall! ! D52 D(2,6,10,54) -176.1281 calculate D2E/DX2 analyticall! ! D53 D(30,6,10,9) 173.0009 calculate D2E/DX2 analyticall! ! D54 D(30,6,10,54) -6.1946 calculate D2E/DX2 analyticall! ! D55 D(2,6,30,38) 94.1587 calculate D2E/DX2 analyticall! ! D56 D(2,6,30,42) -81.4111 calculate D2E/DX2 analyticall! ! D57 D(10,6,30,38) -77.317 calculate D2E/DX2 analyticall! ! D58 D(10,6,30,42) 107.1131 calculate D2E/DX2 analyticall! ! D59 D(5,8,9,10) 2.1179 calculate D2E/DX2 analyticall! ! D60 D(5,8,9,55) -179.2429 calculate D2E/DX2 analyticall! ! D61 D(53,8,9,10) -177.5168 calculate D2E/DX2 analyticall! ! D62 D(53,8,9,55) 1.1223 calculate D2E/DX2 analyticall! ! D63 D(5,8,53,109) 62.1004 calculate D2E/DX2 analyticall! ! D64 D(5,8,53,110) -177.3087 calculate D2E/DX2 analyticall! ! D65 D(5,8,53,111) -57.4936 calculate D2E/DX2 analyticall! ! D66 D(9,8,53,109) -118.2464 calculate D2E/DX2 analyticall! ! D67 D(9,8,53,110) 2.3445 calculate D2E/DX2 analyticall! ! D68 D(9,8,53,111) 122.1596 calculate D2E/DX2 analyticall! ! D69 D(8,9,10,6) -0.7 calculate D2E/DX2 analyticall! ! D70 D(8,9,10,54) 178.5493 calculate D2E/DX2 analyticall! ! D71 D(55,9,10,6) -179.3457 calculate D2E/DX2 analyticall! ! D72 D(55,9,10,54) -0.0964 calculate D2E/DX2 analyticall! ! D73 D(6,10,54,112) -11.108 calculate D2E/DX2 analyticall! ! D74 D(6,10,54,113) 110.1526 calculate D2E/DX2 analyticall! ! D75 D(6,10,54,114) -132.44 calculate D2E/DX2 analyticall! ! D76 D(9,10,54,112) 169.6232 calculate D2E/DX2 analyticall! ! D77 D(9,10,54,113) -69.1163 calculate D2E/DX2 analyticall! ! D78 D(9,10,54,114) 48.2912 calculate D2E/DX2 analyticall! ! D79 D(14,11,12,13) 177.1345 calculate D2E/DX2 analyticall! ! D80 D(14,11,12,15) -2.1 calculate D2E/DX2 analyticall! ! D81 D(12,11,14,4) -152.97 calculate D2E/DX2 analyticall! ! D82 D(12,11,14,28) 83.7965 calculate D2E/DX2 analyticall! ! D83 D(12,11,14,57) -36.2957 calculate D2E/DX2 analyticall! ! D84 D(11,12,13,3) 170.8658 calculate D2E/DX2 analyticall! ! D85 D(11,12,13,27) -64.3323 calculate D2E/DX2 analyticall! ! D86 D(11,12,13,56) 51.591 calculate D2E/DX2 analyticall! ! D87 D(15,12,13,3) -9.88 calculate D2E/DX2 analyticall! ! D88 D(15,12,13,27) 114.922 calculate D2E/DX2 analyticall! ! D89 D(15,12,13,56) -129.1548 calculate D2E/DX2 analyticall! ! D90 D(11,12,15,2) 176.6493 calculate D2E/DX2 analyticall! ! D91 D(13,12,15,2) -2.5452 calculate D2E/DX2 analyticall! ! D92 D(3,13,27,69) 178.4251 calculate D2E/DX2 analyticall! ! D93 D(3,13,27,70) 57.5979 calculate D2E/DX2 analyticall! ! D94 D(3,13,27,71) -61.3282 calculate D2E/DX2 analyticall! ! D95 D(12,13,27,69) 57.0916 calculate D2E/DX2 analyticall! ! D96 D(12,13,27,70) -63.7355 calculate D2E/DX2 analyticall! ! D97 D(12,13,27,71) 177.3384 calculate D2E/DX2 analyticall! ! D98 D(56,13,27,69) -57.9457 calculate D2E/DX2 analyticall! ! D99 D(56,13,27,70) -178.7729 calculate D2E/DX2 analyticall! ! D100 D(56,13,27,71) 62.301 calculate D2E/DX2 analyticall! ! D101 D(4,14,28,72) 57.0047 calculate D2E/DX2 analyticall! ! D102 D(4,14,28,73) -63.2796 calculate D2E/DX2 analyticall! ! D103 D(4,14,28,74) 175.435 calculate D2E/DX2 analyticall! ! D104 D(11,14,28,72) 175.0004 calculate D2E/DX2 analyticall! ! D105 D(11,14,28,73) 54.7162 calculate D2E/DX2 analyticall! ! D106 D(11,14,28,74) -66.5693 calculate D2E/DX2 analyticall! ! D107 D(57,14,28,72) -63.7893 calculate D2E/DX2 analyticall! ! D108 D(57,14,28,73) 175.9265 calculate D2E/DX2 analyticall! ! D109 D(57,14,28,74) 54.641 calculate D2E/DX2 analyticall! ! D110 D(22,17,18,19) 128.408 calculate D2E/DX2 analyticall! ! D111 D(22,17,18,23) -21.5172 calculate D2E/DX2 analyticall! ! D112 D(18,17,22,21) -12.1608 calculate D2E/DX2 analyticall! ! D113 D(18,17,22,25) 117.4537 calculate D2E/DX2 analyticall! ! D114 D(18,17,22,61) -126.0146 calculate D2E/DX2 analyticall! ! D115 D(17,18,19,2) 99.23 calculate D2E/DX2 analyticall! ! D116 D(23,18,19,2) -112.7331 calculate D2E/DX2 analyticall! ! D117 D(17,18,23,20) 50.9939 calculate D2E/DX2 analyticall! ! D118 D(17,18,23,26) -74.4617 calculate D2E/DX2 analyticall! ! D119 D(17,18,23,62) 162.0729 calculate D2E/DX2 analyticall! ! D120 D(19,18,23,20) -97.6105 calculate D2E/DX2 analyticall! ! D121 D(19,18,23,26) 136.9339 calculate D2E/DX2 analyticall! ! D122 D(19,18,23,62) 13.4685 calculate D2E/DX2 analyticall! ! D123 D(23,20,21,22) 19.0452 calculate D2E/DX2 analyticall! ! D124 D(23,20,21,24) -163.5996 calculate D2E/DX2 analyticall! ! D125 D(21,20,23,18) -50.5305 calculate D2E/DX2 analyticall! ! D126 D(21,20,23,26) 79.9896 calculate D2E/DX2 analyticall! ! D127 D(21,20,23,62) -164.5835 calculate D2E/DX2 analyticall! ! D128 D(20,21,22,17) 14.5796 calculate D2E/DX2 analyticall! ! D129 D(20,21,22,25) -115.0312 calculate D2E/DX2 analyticall! ! D130 D(20,21,22,61) 128.2174 calculate D2E/DX2 analyticall! ! D131 D(24,21,22,17) -162.8053 calculate D2E/DX2 analyticall! ! D132 D(24,21,22,25) 67.5839 calculate D2E/DX2 analyticall! ! D133 D(24,21,22,61) -49.1675 calculate D2E/DX2 analyticall! ! D134 D(17,22,25,63) 171.9326 calculate D2E/DX2 analyticall! ! D135 D(17,22,25,64) 52.7801 calculate D2E/DX2 analyticall! ! D136 D(17,22,25,65) -68.0096 calculate D2E/DX2 analyticall! ! D137 D(21,22,25,63) -57.0907 calculate D2E/DX2 analyticall! ! D138 D(21,22,25,64) -176.2432 calculate D2E/DX2 analyticall! ! D139 D(21,22,25,65) 62.9671 calculate D2E/DX2 analyticall! ! D140 D(61,22,25,63) 57.646 calculate D2E/DX2 analyticall! ! D141 D(61,22,25,64) -61.5065 calculate D2E/DX2 analyticall! ! D142 D(61,22,25,65) 177.7039 calculate D2E/DX2 analyticall! ! D143 D(18,23,26,66) 156.5189 calculate D2E/DX2 analyticall! ! D144 D(18,23,26,67) 35.3977 calculate D2E/DX2 analyticall! ! D145 D(18,23,26,68) -86.817 calculate D2E/DX2 analyticall! ! D146 D(20,23,26,66) 32.5754 calculate D2E/DX2 analyticall! ! D147 D(20,23,26,67) -88.5458 calculate D2E/DX2 analyticall! ! D148 D(20,23,26,68) 149.2395 calculate D2E/DX2 analyticall! ! D149 D(62,23,26,66) -80.041 calculate D2E/DX2 analyticall! ! D150 D(62,23,26,67) 158.8378 calculate D2E/DX2 analyticall! ! D151 D(62,23,26,68) 36.6231 calculate D2E/DX2 analyticall! ! D152 D(5,29,31,32) -170.0839 calculate D2E/DX2 analyticall! ! D153 D(5,29,31,36) 9.1504 calculate D2E/DX2 analyticall! ! D154 D(35,29,31,32) 2.3357 calculate D2E/DX2 analyticall! ! D155 D(35,29,31,36) -178.43 calculate D2E/DX2 analyticall! ! D156 D(5,29,35,34) 170.8066 calculate D2E/DX2 analyticall! ! D157 D(5,29,35,37) -8.6181 calculate D2E/DX2 analyticall! ! D158 D(31,29,35,34) -1.5461 calculate D2E/DX2 analyticall! ! D159 D(31,29,35,37) 179.0292 calculate D2E/DX2 analyticall! ! D160 D(6,30,38,39) -173.2198 calculate D2E/DX2 analyticall! ! D161 D(6,30,38,43) 9.3957 calculate D2E/DX2 analyticall! ! D162 D(42,30,38,39) 2.2354 calculate D2E/DX2 analyticall! ! D163 D(42,30,38,43) -175.1491 calculate D2E/DX2 analyticall! ! D164 D(6,30,42,41) 174.5953 calculate D2E/DX2 analyticall! ! D165 D(6,30,42,44) -8.2986 calculate D2E/DX2 analyticall! ! D166 D(38,30,42,41) -0.9329 calculate D2E/DX2 analyticall! ! D167 D(38,30,42,44) 176.1732 calculate D2E/DX2 analyticall! ! D168 D(29,31,32,33) -1.3321 calculate D2E/DX2 analyticall! ! D169 D(29,31,32,75) -178.939 calculate D2E/DX2 analyticall! ! D170 D(36,31,32,33) 179.4346 calculate D2E/DX2 analyticall! ! D171 D(36,31,32,75) 1.8277 calculate D2E/DX2 analyticall! ! D172 D(29,31,36,45) -89.2673 calculate D2E/DX2 analyticall! ! D173 D(29,31,36,46) 145.8968 calculate D2E/DX2 analyticall! ! D174 D(29,31,36,78) 27.4104 calculate D2E/DX2 analyticall! ! D175 D(32,31,36,45) 89.9466 calculate D2E/DX2 analyticall! ! D176 D(32,31,36,46) -34.8893 calculate D2E/DX2 analyticall! ! D177 D(32,31,36,78) -153.3756 calculate D2E/DX2 analyticall! ! D178 D(31,32,33,34) -0.4337 calculate D2E/DX2 analyticall! ! D179 D(31,32,33,76) -178.3735 calculate D2E/DX2 analyticall! ! D180 D(75,32,33,34) 177.1882 calculate D2E/DX2 analyticall! ! D181 D(75,32,33,76) -0.7516 calculate D2E/DX2 analyticall! ! D182 D(32,33,34,35) 1.2648 calculate D2E/DX2 analyticall! ! D183 D(32,33,34,77) -177.9172 calculate D2E/DX2 analyticall! ! D184 D(76,33,34,35) 179.1931 calculate D2E/DX2 analyticall! ! D185 D(76,33,34,77) 0.0112 calculate D2E/DX2 analyticall! ! D186 D(33,34,35,29) -0.2791 calculate D2E/DX2 analyticall! ! D187 D(33,34,35,37) 179.1552 calculate D2E/DX2 analyticall! ! D188 D(77,34,35,29) 178.9031 calculate D2E/DX2 analyticall! ! D189 D(77,34,35,37) -1.6626 calculate D2E/DX2 analyticall! ! D190 D(29,35,37,47) 119.3799 calculate D2E/DX2 analyticall! ! D191 D(29,35,37,48) -116.5433 calculate D2E/DX2 analyticall! ! D192 D(29,35,37,79) 1.3588 calculate D2E/DX2 analyticall! ! D193 D(34,35,37,47) -60.0364 calculate D2E/DX2 analyticall! ! D194 D(34,35,37,48) 64.0403 calculate D2E/DX2 analyticall! ! D195 D(34,35,37,79) -178.0576 calculate D2E/DX2 analyticall! ! D196 D(31,36,45,85) -178.9436 calculate D2E/DX2 analyticall! ! D197 D(31,36,45,86) 62.294 calculate D2E/DX2 analyticall! ! D198 D(31,36,45,87) -58.1299 calculate D2E/DX2 analyticall! ! D199 D(46,36,45,85) -52.7554 calculate D2E/DX2 analyticall! ! D200 D(46,36,45,86) -171.5178 calculate D2E/DX2 analyticall! ! D201 D(46,36,45,87) 68.0583 calculate D2E/DX2 analyticall! ! D202 D(78,36,45,85) 63.6976 calculate D2E/DX2 analyticall! ! D203 D(78,36,45,86) -55.0647 calculate D2E/DX2 analyticall! ! D204 D(78,36,45,87) -175.4886 calculate D2E/DX2 analyticall! ! D205 D(31,36,46,88) -171.2285 calculate D2E/DX2 analyticall! ! D206 D(31,36,46,89) 69.3622 calculate D2E/DX2 analyticall! ! D207 D(31,36,46,90) -51.68 calculate D2E/DX2 analyticall! ! D208 D(45,36,46,88) 63.4436 calculate D2E/DX2 analyticall! ! D209 D(45,36,46,89) -55.9656 calculate D2E/DX2 analyticall! ! D210 D(45,36,46,90) -177.0079 calculate D2E/DX2 analyticall! ! D211 D(78,36,46,88) -52.5343 calculate D2E/DX2 analyticall! ! D212 D(78,36,46,89) -171.9436 calculate D2E/DX2 analyticall! ! D213 D(78,36,46,90) 67.0142 calculate D2E/DX2 analyticall! ! D214 D(35,37,47,91) -177.0816 calculate D2E/DX2 analyticall! ! D215 D(35,37,47,92) 62.8078 calculate D2E/DX2 analyticall! ! D216 D(35,37,47,93) -57.8827 calculate D2E/DX2 analyticall! ! D217 D(48,37,47,91) 58.5728 calculate D2E/DX2 analyticall! ! D218 D(48,37,47,92) -61.5378 calculate D2E/DX2 analyticall! ! D219 D(48,37,47,93) 177.7717 calculate D2E/DX2 analyticall! ! D220 D(79,37,47,91) -59.1976 calculate D2E/DX2 analyticall! ! D221 D(79,37,47,92) -179.3082 calculate D2E/DX2 analyticall! ! D222 D(79,37,47,93) 60.0013 calculate D2E/DX2 analyticall! ! D223 D(35,37,48,94) 177.1004 calculate D2E/DX2 analyticall! ! D224 D(35,37,48,95) 57.3808 calculate D2E/DX2 analyticall! ! D225 D(35,37,48,96) -63.1217 calculate D2E/DX2 analyticall! ! D226 D(47,37,48,94) -58.5321 calculate D2E/DX2 analyticall! ! D227 D(47,37,48,95) -178.2517 calculate D2E/DX2 analyticall! ! D228 D(47,37,48,96) 61.2457 calculate D2E/DX2 analyticall! ! D229 D(79,37,48,94) 59.2872 calculate D2E/DX2 analyticall! ! D230 D(79,37,48,95) -60.4324 calculate D2E/DX2 analyticall! ! D231 D(79,37,48,96) 179.065 calculate D2E/DX2 analyticall! ! D232 D(30,38,39,40) -1.5117 calculate D2E/DX2 analyticall! ! D233 D(30,38,39,80) -179.3854 calculate D2E/DX2 analyticall! ! D234 D(43,38,39,40) 175.9798 calculate D2E/DX2 analyticall! ! D235 D(43,38,39,80) -1.8939 calculate D2E/DX2 analyticall! ! D236 D(30,38,43,51) -121.1071 calculate D2E/DX2 analyticall! ! D237 D(30,38,43,52) 115.8943 calculate D2E/DX2 analyticall! ! D238 D(30,38,43,83) -2.3919 calculate D2E/DX2 analyticall! ! D239 D(39,38,43,51) 61.5301 calculate D2E/DX2 analyticall! ! D240 D(39,38,43,52) -61.4685 calculate D2E/DX2 analyticall! ! D241 D(39,38,43,83) -179.7547 calculate D2E/DX2 analyticall! ! D242 D(38,39,40,41) -0.5127 calculate D2E/DX2 analyticall! ! D243 D(38,39,40,81) -178.69 calculate D2E/DX2 analyticall! ! D244 D(80,39,40,41) 177.3521 calculate D2E/DX2 analyticall! ! D245 D(80,39,40,81) -0.8252 calculate D2E/DX2 analyticall! ! D246 D(39,40,41,42) 1.8879 calculate D2E/DX2 analyticall! ! D247 D(39,40,41,82) -176.7106 calculate D2E/DX2 analyticall! ! D248 D(81,40,41,42) -179.9343 calculate D2E/DX2 analyticall! ! D249 D(81,40,41,82) 1.4673 calculate D2E/DX2 analyticall! ! D250 D(40,41,42,30) -1.1532 calculate D2E/DX2 analyticall! ! D251 D(40,41,42,44) -178.2543 calculate D2E/DX2 analyticall! ! D252 D(82,41,42,30) 177.44 calculate D2E/DX2 analyticall! ! D253 D(82,41,42,44) 0.3389 calculate D2E/DX2 analyticall! ! D254 D(30,42,44,49) 157.3874 calculate D2E/DX2 analyticall! ! D255 D(30,42,44,50) -78.3543 calculate D2E/DX2 analyticall! ! D256 D(30,42,44,84) 38.581 calculate D2E/DX2 analyticall! ! D257 D(41,42,44,49) -25.5756 calculate D2E/DX2 analyticall! ! D258 D(41,42,44,50) 98.6826 calculate D2E/DX2 analyticall! ! D259 D(41,42,44,84) -144.3821 calculate D2E/DX2 analyticall! ! D260 D(38,43,51,103) -178.8039 calculate D2E/DX2 analyticall! ! D261 D(38,43,51,104) 61.821 calculate D2E/DX2 analyticall! ! D262 D(38,43,51,105) -58.9407 calculate D2E/DX2 analyticall! ! D263 D(52,43,51,103) -55.3541 calculate D2E/DX2 analyticall! ! D264 D(52,43,51,104) -174.7292 calculate D2E/DX2 analyticall! ! D265 D(52,43,51,105) 64.5092 calculate D2E/DX2 analyticall! ! D266 D(83,43,51,103) 62.2912 calculate D2E/DX2 analyticall! ! D267 D(83,43,51,104) -57.0839 calculate D2E/DX2 analyticall! ! D268 D(83,43,51,105) -177.8455 calculate D2E/DX2 analyticall! ! D269 D(38,43,52,106) -173.1353 calculate D2E/DX2 analyticall! ! D270 D(38,43,52,107) 67.5469 calculate D2E/DX2 analyticall! ! D271 D(38,43,52,108) -52.9554 calculate D2E/DX2 analyticall! ! D272 D(51,43,52,106) 62.2124 calculate D2E/DX2 analyticall! ! D273 D(51,43,52,107) -57.1054 calculate D2E/DX2 analyticall! ! D274 D(51,43,52,108) -177.6077 calculate D2E/DX2 analyticall! ! D275 D(83,43,52,106) -55.0376 calculate D2E/DX2 analyticall! ! D276 D(83,43,52,107) -174.3554 calculate D2E/DX2 analyticall! ! D277 D(83,43,52,108) 65.1423 calculate D2E/DX2 analyticall! ! D278 D(42,44,49,97) -168.5854 calculate D2E/DX2 analyticall! ! D279 D(42,44,49,98) 72.0254 calculate D2E/DX2 analyticall! ! D280 D(42,44,49,99) -48.6426 calculate D2E/DX2 analyticall! ! D281 D(50,44,49,97) 66.1464 calculate D2E/DX2 analyticall! ! D282 D(50,44,49,98) -53.2428 calculate D2E/DX2 analyticall! ! D283 D(50,44,49,99) -173.9108 calculate D2E/DX2 analyticall! ! D284 D(84,44,49,97) -50.4016 calculate D2E/DX2 analyticall! ! D285 D(84,44,49,98) -169.7908 calculate D2E/DX2 analyticall! ! D286 D(84,44,49,99) 69.5412 calculate D2E/DX2 analyticall! ! D287 D(42,44,50,100) -177.2936 calculate D2E/DX2 analyticall! ! D288 D(42,44,50,101) 63.3226 calculate D2E/DX2 analyticall! ! D289 D(42,44,50,102) -57.5054 calculate D2E/DX2 analyticall! ! D290 D(49,44,50,100) -51.2542 calculate D2E/DX2 analyticall! ! D291 D(49,44,50,101) -170.638 calculate D2E/DX2 analyticall! ! D292 D(49,44,50,102) 68.534 calculate D2E/DX2 analyticall! ! D293 D(84,44,50,100) 65.8664 calculate D2E/DX2 analyticall! ! D294 D(84,44,50,101) -53.5174 calculate D2E/DX2 analyticall! ! D295 D(84,44,50,102) -174.3454 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 641 maximum allowed number of steps= 684. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H60MgN2O9 Framework group C1[X(C42H60MgN2O9)] Deg. of freedom 336 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -6.327896 1.444911 -0.539457 2 12 0 0.473602 -0.604435 0.070623 3 8 0 0.667288 1.160763 -1.112432 4 6 0 -5.170353 1.770427 -1.157853 5 7 0 -0.485587 -2.358328 0.671348 6 7 0 2.176572 -1.752479 -0.323893 7 8 0 -5.108998 2.260833 -2.260504 8 6 0 0.047142 -3.574598 0.797743 9 6 0 1.360033 -3.901552 0.426910 10 6 0 2.355885 -3.046718 -0.091451 11 8 0 -2.819145 1.874388 -0.977997 12 6 0 -1.662915 1.253735 -0.773377 13 6 0 -0.484582 1.767365 -1.595037 14 6 0 -3.988401 1.388852 -0.272504 15 8 0 -1.528531 0.319271 0.006653 16 6 0 -7.521449 1.725344 -1.289363 17 8 0 0.233866 2.790619 0.898865 18 6 0 1.259751 1.912004 0.647593 19 8 0 1.242808 0.828577 1.279482 20 8 0 2.881938 3.592642 1.258661 21 6 0 1.940023 4.491087 1.583023 22 6 0 0.485430 4.169681 1.240963 23 6 0 2.588809 2.568905 0.249362 24 8 0 2.217479 5.509368 2.173799 25 6 0 -0.090884 5.135628 0.204799 26 6 0 2.728086 3.156755 -1.151427 27 6 0 -0.732941 1.523701 -3.094640 28 6 0 -4.055895 1.980461 1.134203 29 6 0 -1.891968 -2.187747 0.976016 30 6 0 3.292463 -0.917113 -0.713476 31 6 0 -2.856046 -2.452677 -0.051087 32 6 0 -4.205411 -2.081903 0.181800 33 6 0 -4.595632 -1.491338 1.408696 34 6 0 -3.640352 -1.272915 2.421966 35 6 0 -2.279433 -1.611041 2.227011 36 6 0 -2.429393 -3.112379 -1.391341 37 6 0 -1.246688 -1.342008 3.350870 38 6 0 4.243825 -0.474534 0.271441 39 6 0 5.236988 0.461758 -0.130249 40 6 0 5.311654 0.921690 -1.462430 41 6 0 4.399451 0.446583 -2.428293 42 6 0 3.370149 -0.466312 -2.075366 43 6 0 4.267166 -1.017784 1.727808 44 6 0 2.393312 -1.017853 -3.148924 45 6 0 -2.010211 -2.037750 -2.445861 46 6 0 -3.528098 -4.055747 -1.980744 47 6 0 -1.178782 0.176361 3.706862 48 6 0 -1.557769 -2.197770 4.624359 49 6 0 2.232712 -0.064097 -4.373367 50 6 0 2.819983 -2.442110 -3.639695 51 6 0 4.080025 0.110691 2.791167 52 6 0 5.604515 -1.788242 2.004987 53 6 0 -0.794550 -4.701549 1.386451 54 6 0 3.694495 -3.731512 -0.356059 55 1 0 1.657077 -4.934495 0.574036 56 1 0 -0.458215 2.856576 -1.438796 57 1 0 -3.956188 0.295545 -0.188274 58 1 0 -7.520656 1.173239 -2.233006 59 1 0 -7.596912 2.794457 -1.504469 60 1 0 -8.347626 1.402195 -0.655456 61 1 0 -0.058538 4.318048 2.179798 62 1 0 3.380494 1.837187 0.388237 63 1 0 0.001142 6.157313 0.584357 64 1 0 -1.149035 4.910261 0.040932 65 1 0 0.433073 5.072428 -0.752669 66 1 0 3.516866 3.917227 -1.123027 67 1 0 1.810984 3.610792 -1.531517 68 1 0 3.050720 2.359324 -1.819416 69 1 0 -1.666364 2.000807 -3.411767 70 1 0 -0.791073 0.453200 -3.308768 71 1 0 0.097314 1.939444 -3.669420 72 1 0 -4.987851 1.672017 1.613105 73 1 0 -4.017151 3.074219 1.100918 74 1 0 -3.222976 1.598048 1.727334 75 1 0 -4.967940 -2.288487 -0.579775 76 1 0 -5.651178 -1.236244 1.578705 77 1 0 -3.958795 -0.846159 3.382469 78 1 0 -1.532947 -3.730157 -1.193908 79 1 0 -0.249638 -1.647960 2.971882 80 1 0 5.978139 0.803879 0.603909 81 1 0 6.100550 1.628567 -1.755039 82 1 0 4.503571 0.771255 -3.470484 83 1 0 3.425551 -1.729646 1.841149 84 1 0 1.400037 -1.123001 -2.661173 85 1 0 -1.728663 -2.521102 -3.396235 86 1 0 -1.131946 -1.478331 -2.074409 87 1 0 -2.830330 -1.326999 -2.639396 88 1 0 -3.114153 -4.610508 -2.836424 89 1 0 -4.399515 -3.484487 -2.334109 90 1 0 -3.865975 -4.781569 -1.225401 91 1 0 -0.402697 0.351441 4.469657 92 1 0 -2.142575 0.534219 4.101945 93 1 0 -0.919590 0.767607 2.810177 94 1 0 -0.782129 -2.027530 5.386573 95 1 0 -1.574969 -3.271219 4.379439 96 1 0 -2.533460 -1.921923 5.053108 97 1 0 1.388211 -0.400084 -4.994046 98 1 0 3.138206 -0.064090 -5.000508 99 1 0 2.038900 0.968485 -4.042216 100 1 0 2.134611 -2.779732 -4.432550 101 1 0 2.777922 -3.171278 -2.815713 102 1 0 3.844158 -2.425472 -4.044589 103 1 0 4.125759 -0.323658 3.801946 104 1 0 3.099037 0.595977 2.662119 105 1 0 4.868057 0.873776 2.704201 106 1 0 5.555957 -2.270400 2.993265 107 1 0 6.458168 -1.093257 2.001055 108 1 0 5.787069 -2.563982 1.246525 109 1 0 -1.676623 -4.916614 0.772679 110 1 0 -0.209053 -5.623282 1.470486 111 1 0 -1.151575 -4.433957 2.388398 112 1 0 4.390878 -3.106642 -0.919606 113 1 0 4.171109 -4.008160 0.592393 114 1 0 3.531336 -4.661874 -0.913762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0687257 0.0478449 0.0405294 Isotopes: O-16,Mg-24,O-16,C-12,N-14,N-14,O-16,C-12,C-12,C-12,O-16,C-12,C-12,C-12 ,O-16,C-12,O-16,C-12,O-16,O-16,C-12,C-12,C-12,O-16,C-12,C-12,C-12,C-12,C-12,C-12 ,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12 ,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 General basis read from cards: (5D, 7F) There are 642 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 642 basis functions 1430 primitive gaussians 205 alpha electrons 205 beta electrons nuclear repulsion energy 9038.6013142499 Hartrees. One-electron integrals computed using PRISM. NBasis= 642 RedAO= T NBF= 642 NBsUse= 642 1.00D-04 NBFU= 642 Initial guess read from the checkpoint file: SSRR_fm-5-ts.chk Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -2612.18540948 A.U. after 1 cycles Convg = 0.6388D-08 -V/T = 2.0106 S**2 = 0.0000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 205 NBE= 205 NFC= 0 NFV= 0 NROrb= 642 NOA= 205 NOB= 205 NVA= 437 NVB= 437 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. G2DrvN: will do 23 atoms at a time, making 5 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 69 IRICut= 69 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 53.09% of shell-pairs survive. There are 345 degrees of freedom in the 1st order CPHF. 345 vectors were produced by pass 0. AX will form 69 AO Fock derivatives at one time. 345 vectors were produced by pass 1. 345 vectors were produced by pass 2. 342 vectors were produced by pass 3. 342 vectors were produced by pass 4. 198 vectors were produced by pass 5. 36 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 8.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension1956 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -46.71915 -19.19827 -19.19554 -19.18084 -19.17339 Alpha occ. eigenvalues -- -19.14657 -19.13929 -19.12266 -19.10896 -19.09334 Alpha occ. eigenvalues -- -14.28412 -14.27925 -10.32716 -10.31602 -10.31390 Alpha occ. eigenvalues -- -10.30817 -10.25682 -10.25251 -10.24028 -10.23489 Alpha occ. eigenvalues -- -10.22511 -10.20394 -10.20096 -10.18213 -10.17639 Alpha occ. eigenvalues -- -10.16138 -10.15820 -10.15818 -10.15783 -10.12296 Alpha occ. eigenvalues -- -10.06138 -10.05666 -10.03864 -10.03566 -10.03470 Alpha occ. eigenvalues -- -10.03429 -10.02911 -10.02899 -10.02835 -10.02599 Alpha occ. eigenvalues -- -10.02586 -10.02558 -10.02375 -10.02354 -10.02201 Alpha occ. eigenvalues -- -10.01864 -10.01697 -10.01490 -10.00909 -10.00867 Alpha occ. eigenvalues -- -10.00761 -10.00669 -9.99999 -9.99434 -3.02237 Alpha occ. eigenvalues -- -1.77037 -1.76821 -1.76641 -1.11948 -1.10638 Alpha occ. eigenvalues -- -1.10375 -1.07378 -1.03111 -1.01812 -1.01033 Alpha occ. eigenvalues -- -0.99949 -0.95098 -0.89324 -0.88031 -0.81631 Alpha occ. eigenvalues -- -0.81035 -0.80250 -0.78733 -0.77170 -0.76931 Alpha occ. eigenvalues -- -0.76480 -0.74943 -0.74550 -0.74260 -0.74069 Alpha occ. eigenvalues -- -0.72497 -0.72080 -0.68815 -0.68709 -0.68646 Alpha occ. eigenvalues -- -0.68149 -0.67640 -0.66796 -0.65940 -0.65744 Alpha occ. eigenvalues -- -0.65039 -0.65028 -0.64511 -0.64219 -0.62942 Alpha occ. eigenvalues -- -0.62499 -0.59516 -0.59273 -0.58653 -0.57995 Alpha occ. eigenvalues -- -0.57105 -0.55504 -0.55359 -0.55089 -0.54943 Alpha occ. eigenvalues -- -0.52743 -0.52497 -0.51043 -0.50754 -0.50478 Alpha occ. eigenvalues -- -0.50387 -0.49863 -0.49294 -0.48983 -0.48204 Alpha occ. eigenvalues -- -0.47834 -0.47175 -0.47130 -0.46286 -0.45509 Alpha occ. eigenvalues -- -0.45160 -0.44799 -0.44745 -0.44503 -0.44026 Alpha occ. eigenvalues -- -0.43926 -0.43353 -0.43304 -0.42742 -0.42283 Alpha occ. eigenvalues -- -0.41894 -0.41454 -0.41274 -0.41062 -0.40926 Alpha occ. eigenvalues -- -0.40676 -0.40621 -0.40492 -0.40245 -0.39973 Alpha occ. eigenvalues -- -0.39858 -0.39678 -0.39588 -0.39242 -0.39155 Alpha occ. eigenvalues -- -0.38893 -0.38792 -0.38518 -0.38381 -0.38097 Alpha occ. eigenvalues -- -0.37670 -0.37527 -0.37365 -0.37119 -0.36881 Alpha occ. eigenvalues -- -0.36655 -0.36576 -0.36453 -0.36268 -0.36130 Alpha occ. eigenvalues -- -0.35852 -0.35599 -0.35277 -0.35200 -0.35028 Alpha occ. eigenvalues -- -0.34923 -0.34714 -0.34592 -0.34430 -0.34347 Alpha occ. eigenvalues -- -0.33942 -0.33128 -0.32626 -0.32166 -0.31380 Alpha occ. eigenvalues -- -0.31300 -0.31228 -0.30889 -0.30862 -0.30632 Alpha occ. eigenvalues -- -0.30339 -0.30115 -0.29969 -0.29851 -0.29466 Alpha occ. eigenvalues -- -0.29238 -0.28791 -0.28482 -0.28332 -0.28159 Alpha occ. eigenvalues -- -0.27887 -0.27651 -0.27623 -0.27370 -0.26213 Alpha occ. eigenvalues -- -0.25928 -0.25199 -0.25057 -0.24884 -0.23147 Alpha occ. eigenvalues -- -0.19359 -0.19245 -0.18900 -0.18245 -0.15667 Alpha virt. eigenvalues -- 0.00115 0.00737 0.00841 0.00982 0.01251 Alpha virt. eigenvalues -- 0.05869 0.06346 0.06618 0.06859 0.07631 Alpha virt. eigenvalues -- 0.08222 0.09039 0.09966 0.10228 0.10443 Alpha virt. eigenvalues -- 0.11776 0.12036 0.12945 0.13316 0.13982 Alpha virt. eigenvalues -- 0.14422 0.14815 0.15167 0.15349 0.15589 Alpha virt. eigenvalues -- 0.16335 0.16441 0.16619 0.17144 0.17785 Alpha virt. eigenvalues -- 0.17926 0.18065 0.18666 0.19255 0.19517 Alpha virt. eigenvalues -- 0.19982 0.20317 0.20817 0.21144 0.21542 Alpha virt. eigenvalues -- 0.21834 0.22297 0.22628 0.23077 0.23767 Alpha virt. eigenvalues -- 0.24456 0.24731 0.25032 0.25175 0.25403 Alpha virt. eigenvalues -- 0.25931 0.26563 0.27011 0.27714 0.28417 Alpha virt. eigenvalues -- 0.29097 0.29425 0.29780 0.31045 0.31517 Alpha virt. eigenvalues -- 0.32340 0.32661 0.32769 0.33220 0.33591 Alpha virt. eigenvalues -- 0.33754 0.34404 0.34652 0.34994 0.35201 Alpha virt. eigenvalues -- 0.35559 0.36308 0.36971 0.37243 0.37418 Alpha virt. eigenvalues -- 0.38061 0.38431 0.38686 0.38903 0.38974 Alpha virt. eigenvalues -- 0.39577 0.39711 0.40092 0.40514 0.40750 Alpha virt. eigenvalues -- 0.41162 0.41223 0.41809 0.41985 0.42362 Alpha virt. eigenvalues -- 0.42915 0.43662 0.43888 0.44094 0.44613 Alpha virt. eigenvalues -- 0.44840 0.45192 0.45528 0.45831 0.46060 Alpha virt. eigenvalues -- 0.46359 0.46491 0.46704 0.46782 0.47348 Alpha virt. eigenvalues -- 0.47598 0.47731 0.48294 0.48519 0.48710 Alpha virt. eigenvalues -- 0.48878 0.48961 0.49331 0.49361 0.49603 Alpha virt. eigenvalues -- 0.49703 0.49965 0.50212 0.50496 0.50780 Alpha virt. eigenvalues -- 0.50882 0.51130 0.51324 0.51876 0.52171 Alpha virt. eigenvalues -- 0.52867 0.53204 0.53774 0.54255 0.54419 Alpha virt. eigenvalues -- 0.54705 0.55313 0.55486 0.55551 0.56014 Alpha virt. eigenvalues -- 0.56230 0.56688 0.56820 0.57499 0.57655 Alpha virt. eigenvalues -- 0.57826 0.57993 0.58228 0.58426 0.58757 Alpha virt. eigenvalues -- 0.59286 0.59546 0.60380 0.60790 0.61022 Alpha virt. eigenvalues -- 0.61266 0.61775 0.62118 0.62864 0.63424 Alpha virt. eigenvalues -- 0.63905 0.65284 0.65990 0.66543 0.66680 Alpha virt. eigenvalues -- 0.66972 0.67329 0.67540 0.68009 0.68356 Alpha virt. eigenvalues -- 0.69131 0.69527 0.70184 0.70524 0.70751 Alpha virt. eigenvalues -- 0.71356 0.71691 0.71957 0.72090 0.72278 Alpha virt. eigenvalues -- 0.73253 0.73877 0.74219 0.74893 0.75380 Alpha virt. eigenvalues -- 0.75684 0.76482 0.76720 0.77575 0.77988 Alpha virt. eigenvalues -- 0.78165 0.79153 0.79832 0.80143 0.81800 Alpha virt. eigenvalues -- 0.82343 0.82825 0.83389 0.84216 0.84289 Alpha virt. eigenvalues -- 0.84650 0.85761 0.86946 0.87628 0.88181 Alpha virt. eigenvalues -- 0.88636 0.89257 0.89505 0.90286 0.90461 Alpha virt. eigenvalues -- 0.90747 0.91456 0.92839 0.93187 0.93580 Alpha virt. eigenvalues -- 0.93965 0.94568 0.95154 0.96134 0.96441 Alpha virt. eigenvalues -- 0.96885 0.97375 0.97854 0.98702 0.99537 Alpha virt. eigenvalues -- 1.00377 1.02012 1.02963 1.03688 1.04548 Alpha virt. eigenvalues -- 1.05476 1.05995 1.06516 1.07252 1.08239 Alpha virt. eigenvalues -- 1.08433 1.09249 1.10079 1.11176 1.11522 Alpha virt. eigenvalues -- 1.12097 1.13139 1.14043 1.15317 1.15443 Alpha virt. eigenvalues -- 1.17202 1.18415 1.18882 1.19558 1.21474 Alpha virt. eigenvalues -- 1.22263 1.22510 1.24417 1.25362 1.27331 Alpha virt. eigenvalues -- 1.27897 1.29364 1.29680 1.30545 1.32350 Alpha virt. eigenvalues -- 1.33005 1.34399 1.36227 1.37161 1.37320 Alpha virt. eigenvalues -- 1.37962 1.38638 1.39720 1.40939 1.42229 Alpha virt. eigenvalues -- 1.43135 1.43460 1.43794 1.45041 1.46299 Alpha virt. eigenvalues -- 1.46581 1.48464 1.49960 1.50857 1.51939 Alpha virt. eigenvalues -- 1.52527 1.53239 1.54089 1.54530 1.55335 Alpha virt. eigenvalues -- 1.56796 1.59723 1.60860 1.61596 1.62261 Alpha virt. eigenvalues -- 1.62850 1.64247 1.65591 1.66006 1.67348 Alpha virt. eigenvalues -- 1.68499 1.69689 1.71032 1.71641 1.71827 Alpha virt. eigenvalues -- 1.73014 1.74605 1.75442 1.76513 1.76772 Alpha virt. eigenvalues -- 1.77677 1.78142 1.79420 1.79782 1.80103 Alpha virt. eigenvalues -- 1.81078 1.82269 1.82849 1.83305 1.83810 Alpha virt. eigenvalues -- 1.84671 1.85415 1.85574 1.86298 1.86966 Alpha virt. eigenvalues -- 1.87929 1.88133 1.89245 1.89858 1.90132 Alpha virt. eigenvalues -- 1.91034 1.91435 1.92874 1.93195 1.94082 Alpha virt. eigenvalues -- 1.94819 1.95441 1.95695 1.97114 1.97849 Alpha virt. eigenvalues -- 1.98732 1.99260 1.99681 2.00086 2.00377 Alpha virt. eigenvalues -- 2.01055 2.01869 2.02308 2.02821 2.03393 Alpha virt. eigenvalues -- 2.05111 2.05926 2.06135 2.07472 2.08194 Alpha virt. eigenvalues -- 2.08560 2.10142 2.10440 2.11562 2.12537 Alpha virt. eigenvalues -- 2.12877 2.13756 2.14555 2.15320 2.16225 Alpha virt. eigenvalues -- 2.16526 2.18111 2.19354 2.19750 2.20652 Alpha virt. eigenvalues -- 2.21339 2.22195 2.23488 2.23840 2.25165 Alpha virt. eigenvalues -- 2.25737 2.26117 2.27941 2.28702 2.29363 Alpha virt. eigenvalues -- 2.29472 2.30360 2.31402 2.32262 2.33331 Alpha virt. eigenvalues -- 2.34107 2.34573 2.35002 2.35162 2.35974 Alpha virt. eigenvalues -- 2.36510 2.38605 2.39471 2.40669 2.42488 Alpha virt. eigenvalues -- 2.44623 2.45765 2.47378 2.49129 2.49823 Alpha virt. eigenvalues -- 2.51452 2.52672 2.53815 2.56228 2.57624 Alpha virt. eigenvalues -- 2.59499 2.60263 2.61070 2.63745 2.64786 Alpha virt. eigenvalues -- 2.66107 2.66336 2.67590 2.69591 2.69848 Alpha virt. eigenvalues -- 2.71715 2.74002 2.74944 2.75933 2.77266 Alpha virt. eigenvalues -- 2.78728 2.79746 2.84446 2.86715 2.88246 Alpha virt. eigenvalues -- 2.89721 2.90244 2.91734 2.95220 2.96753 Alpha virt. eigenvalues -- 3.01655 3.01929 3.03352 3.04340 3.06027 Alpha virt. eigenvalues -- 3.11891 3.14007 3.17182 3.20789 3.21624 Alpha virt. eigenvalues -- 3.23256 3.26597 3.86006 5.99083 6.15087 Alpha virt. eigenvalues -- 6.33400 103.59104 Condensed to atoms (all electrons): Total atomic charges: 1 1 O -0.451423 2 Mg 0.867998 3 O -0.609093 4 C 0.561562 5 N -0.538918 6 N -0.524794 7 O -0.425989 8 C 0.330132 9 C -0.235130 10 C 0.334581 11 O -0.443803 12 C 0.624054 13 C 0.108690 14 C 0.043127 15 O -0.453883 16 C -0.211896 17 O -0.474448 18 C 0.696037 19 O -0.541757 20 O -0.439801 21 C 0.541386 22 C 0.057173 23 C 0.075054 24 O -0.423080 25 C -0.473305 26 C -0.465201 27 C -0.473609 28 C -0.476842 29 C 0.023322 30 C 0.015645 31 C -0.001394 32 C -0.075646 33 C -0.070255 34 C -0.080913 35 C -0.002922 36 C -0.055550 37 C -0.061104 38 C 0.008772 39 C -0.072972 40 C -0.068554 41 C -0.076862 42 C 0.008935 43 C -0.054289 44 C -0.049791 45 C -0.217305 46 C -0.218718 47 C -0.223482 48 C -0.216869 49 C -0.217705 50 C -0.218437 51 C -0.221600 52 C -0.217750 53 C -0.447214 54 C -0.451699 55 H 0.076660 56 H 0.139328 57 H 0.142423 58 H 0.170601 59 H 0.173221 60 H 0.163986 61 H 0.187189 62 H 0.113078 63 H 0.179881 64 H 0.170599 65 H 0.165243 66 H 0.149982 67 H 0.146559 68 H 0.144558 69 H 0.167647 70 H 0.163082 71 H 0.149780 72 H 0.164518 73 H 0.151875 74 H 0.193993 75 H 0.084617 76 H 0.086921 77 H 0.081619 78 H 0.095780 79 H 0.100750 80 H 0.088819 81 H 0.088455 82 H 0.088422 83 H 0.098682 84 H 0.099001 85 H 0.079333 86 H 0.087966 87 H 0.077895 88 H 0.077432 89 H 0.072348 90 H 0.075555 91 H 0.078575 92 H 0.066915 93 H 0.107140 94 H 0.077614 95 H 0.073264 96 H 0.070603 97 H 0.076286 98 H 0.070621 99 H 0.088017 100 H 0.076056 101 H 0.089391 102 H 0.071880 103 H 0.072979 104 H 0.109071 105 H 0.070854 106 H 0.076510 107 H 0.072125 108 H 0.075177 109 H 0.127454 110 H 0.123571 111 H 0.128692 112 H 0.125441 113 H 0.132447 114 H 0.129055 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.451423 2 Mg 0.867998 3 O -0.609093 4 C 0.561562 5 N -0.538918 6 N -0.524794 7 O -0.425989 8 C 0.330132 9 C -0.158470 10 C 0.334581 11 O -0.443803 12 C 0.624054 13 C 0.248018 14 C 0.185550 15 O -0.453883 16 C 0.295912 17 O -0.474448 18 C 0.696037 19 O -0.541757 20 O -0.439801 21 C 0.541386 22 C 0.244362 23 C 0.188132 24 O -0.423080 25 C 0.042419 26 C -0.024103 27 C 0.006900 28 C 0.033545 29 C 0.023322 30 C 0.015645 31 C -0.001394 32 C 0.008971 33 C 0.016666 34 C 0.000706 35 C -0.002922 36 C 0.040230 37 C 0.039646 38 C 0.008772 39 C 0.015847 40 C 0.019902 41 C 0.011560 42 C 0.008935 43 C 0.044393 44 C 0.049210 45 C 0.027889 46 C 0.006617 47 C 0.029149 48 C 0.004613 49 C 0.017219 50 C 0.018889 51 C 0.031303 52 C 0.006062 53 C -0.067497 54 C -0.064756 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 73 H 0.000000 74 H 0.000000 75 H 0.000000 76 H 0.000000 77 H 0.000000 78 H 0.000000 79 H 0.000000 80 H 0.000000 81 H 0.000000 82 H 0.000000 83 H 0.000000 84 H 0.000000 85 H 0.000000 86 H 0.000000 87 H 0.000000 88 H 0.000000 89 H 0.000000 90 H 0.000000 91 H 0.000000 92 H 0.000000 93 H 0.000000 94 H 0.000000 95 H 0.000000 96 H 0.000000 97 H 0.000000 98 H 0.000000 99 H 0.000000 100 H 0.000000 101 H 0.000000 102 H 0.000000 103 H 0.000000 104 H 0.000000 105 H 0.000000 106 H 0.000000 107 H 0.000000 108 H 0.000000 109 H 0.000000 110 H 0.000000 111 H 0.000000 112 H 0.000000 113 H 0.000000 114 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 30873.7530 Charge= 0.0000 electrons Dipole moment (Debye): X= -3.6756 Y= -3.8869 Z= -1.9589 Tot= 5.6970 Quadrupole moment (Debye-Ang): XX= -274.8656 YY= -329.4410 ZZ= -313.0313 XY= -10.5019 XZ= -16.3339 YZ= -7.0109 Octapole moment (Debye-Ang**2): XXX= -192.7704 YYY= -94.2446 ZZZ= 5.1053 XYY= -98.6584 XXY= -21.6089 XXZ= -24.5554 XZZ= 1.4390 YZZ= -46.3561 YYZ= -64.8014 XYZ= -69.6631 Hexadecapole moment (Debye-Ang**3): XXXX=-17439.1864 YYYY=-12845.2507 ZZZZ= -7424.0399 XXXY= -313.1468 XXXZ= 140.7018 YYYX= -505.4216 YYYZ= -373.7108 ZZZX= -138.7428 ZZZY= 30.6404 XXYY= -5524.7779 XXZZ= -4568.5323 YYZZ= -3502.6066 XXYZ= -52.3035 YYXZ= -256.8708 ZZXY= -6.4320 N-N= 9.038601314250D+03 E-N=-2.417310742688D+04 KE= 2.584685622479D+03 Exact polarizability: 474.915 7.219 394.033 -7.530 -0.567 369.919 Approx polarizability: 651.544 17.594 559.016 -10.705 -6.641 593.599 Full mass-weighted force constant matrix: Low frequencies --- -142.8783 -6.5857 -4.9327 -0.0083 -0.0062 -0.0022 Low frequencies --- 5.3383 14.4683 18.4625 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- -142.8773 14.3614 18.4376 Red. masses -- 8.2660 5.2522 4.3381 Frc consts -- 0.0994 0.0006 0.0009 IR Inten -- 76.7853 0.0965 0.2367 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.00 0.01 0.13 0.16 0.00 0.02 -0.01 2 12 -0.03 0.03 -0.16 0.00 -0.02 -0.01 0.00 0.00 0.01 3 8 -0.08 -0.27 -0.26 0.00 -0.03 -0.03 0.00 0.00 0.02 4 6 -0.02 0.01 0.00 0.00 0.09 0.11 0.00 0.03 0.00 5 7 0.00 0.02 -0.02 0.01 -0.03 -0.01 0.01 0.00 0.02 6 7 0.01 0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.03 7 8 -0.02 0.01 0.00 -0.04 0.10 0.11 0.01 0.05 0.01 8 6 0.00 0.02 0.00 0.02 -0.02 0.00 0.02 0.01 0.06 9 6 0.00 0.01 0.00 0.02 -0.01 0.01 0.02 0.02 0.08 10 6 0.00 0.01 0.01 0.02 -0.01 0.02 0.02 0.01 0.06 11 8 -0.02 -0.02 -0.03 0.01 0.01 0.01 0.00 0.01 0.02 12 6 -0.02 -0.03 -0.04 0.00 -0.02 -0.02 0.00 0.01 0.02 13 6 -0.02 -0.15 -0.12 0.00 -0.03 -0.03 0.00 0.01 0.03 14 6 -0.01 0.01 0.00 0.02 0.05 0.06 -0.01 0.01 0.00 15 8 -0.03 0.04 0.06 0.00 -0.02 -0.02 0.00 0.00 0.01 16 6 -0.01 0.00 0.00 -0.01 0.19 0.22 0.00 0.04 -0.02 17 8 0.10 -0.02 0.15 -0.03 -0.02 -0.05 0.01 0.00 0.03 18 6 0.13 0.07 0.34 -0.02 -0.01 -0.04 0.01 0.00 0.03 19 8 0.03 -0.02 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.02 20 8 0.07 0.11 0.04 -0.05 0.02 -0.04 0.02 -0.02 0.03 21 6 0.04 0.09 0.02 -0.06 0.01 -0.06 0.03 -0.02 0.06 22 6 0.04 0.04 0.03 -0.05 -0.01 -0.07 0.02 -0.01 0.06 23 6 0.07 0.02 0.13 -0.03 0.00 -0.03 0.01 0.00 0.02 24 8 0.00 0.10 0.00 -0.07 0.02 -0.07 0.03 -0.04 0.08 25 6 0.00 -0.06 -0.04 -0.05 -0.03 -0.08 0.02 0.01 0.09 26 6 -0.05 -0.09 0.08 -0.02 -0.01 -0.04 -0.01 0.01 0.02 27 6 -0.19 0.00 -0.12 -0.01 -0.06 -0.03 0.00 0.04 0.02 28 6 0.00 0.02 -0.01 0.10 0.05 0.06 -0.01 0.00 0.01 29 6 0.00 0.01 -0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.02 30 6 0.01 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 -0.02 31 6 0.00 0.01 -0.01 0.02 -0.03 -0.05 0.03 -0.02 -0.04 32 6 0.00 0.00 0.00 0.02 -0.02 -0.07 0.02 -0.03 -0.08 33 6 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.02 -0.03 -0.10 34 6 0.00 0.00 0.00 -0.01 -0.02 -0.06 -0.05 -0.02 -0.07 35 6 0.00 0.00 -0.01 -0.01 -0.03 -0.04 -0.05 -0.01 -0.03 36 6 0.00 0.01 0.00 0.04 -0.04 -0.04 0.07 -0.02 -0.03 37 6 0.00 0.00 -0.01 -0.03 -0.04 -0.02 -0.08 0.01 0.00 38 6 0.00 0.01 0.01 0.00 0.01 0.03 0.02 0.02 -0.05 39 6 0.00 0.01 0.01 -0.01 0.02 0.04 0.00 0.02 -0.10 40 6 0.00 0.01 0.01 0.01 0.01 0.04 -0.05 0.01 -0.11 41 6 0.01 0.00 0.00 0.03 -0.01 0.03 -0.07 -0.02 -0.07 42 6 0.01 0.00 0.00 0.03 -0.01 0.02 -0.05 -0.03 -0.03 43 6 0.01 0.00 0.00 -0.02 0.02 0.04 0.07 0.05 -0.05 44 6 0.01 -0.01 0.00 0.05 -0.03 0.01 -0.07 -0.06 0.01 45 6 0.00 0.01 -0.01 0.06 -0.05 -0.04 0.05 -0.02 -0.03 46 6 0.00 0.00 0.00 0.05 -0.04 -0.05 0.12 -0.07 -0.03 47 6 -0.01 0.00 0.00 -0.02 -0.04 -0.03 -0.09 0.02 -0.03 48 6 0.01 0.00 -0.01 -0.06 -0.03 -0.02 -0.12 0.03 0.00 49 6 -0.01 0.00 0.01 0.04 -0.02 0.01 -0.09 -0.11 -0.02 50 6 0.02 0.00 0.00 0.08 -0.02 0.01 -0.08 -0.08 0.05 51 6 0.02 -0.01 0.02 -0.04 0.03 0.03 0.08 0.06 -0.06 52 6 0.01 -0.01 -0.01 -0.02 0.03 0.06 0.09 0.08 -0.07 53 6 0.00 0.03 0.00 0.02 -0.02 -0.01 0.01 0.01 0.05 54 6 0.00 0.00 0.01 0.03 0.00 0.04 0.02 0.01 0.07 55 1 -0.01 0.01 0.00 0.03 -0.01 0.02 0.03 0.02 0.11 56 1 0.07 -0.15 -0.06 0.00 -0.03 -0.06 0.01 0.01 0.04 57 1 -0.02 0.01 0.01 -0.01 0.04 0.05 -0.01 0.01 -0.01 58 1 -0.01 0.00 0.00 -0.08 0.20 0.22 0.01 0.06 -0.03 59 1 -0.02 0.00 0.00 0.02 0.19 0.24 0.01 0.05 0.00 60 1 -0.02 0.00 0.00 0.00 0.21 0.26 0.00 0.03 -0.03 61 1 0.03 0.07 0.02 -0.06 0.00 -0.07 0.03 -0.03 0.07 62 1 0.10 0.05 0.14 -0.02 0.01 -0.01 0.01 -0.01 0.00 63 1 -0.04 -0.04 -0.09 -0.07 -0.02 -0.10 0.02 0.00 0.11 64 1 0.02 -0.12 -0.03 -0.05 -0.05 -0.09 0.02 0.02 0.09 65 1 0.01 -0.09 -0.03 -0.04 -0.03 -0.08 0.01 0.03 0.08 66 1 -0.08 -0.05 -0.01 -0.02 -0.01 -0.04 -0.01 0.02 0.03 67 1 -0.09 -0.18 0.09 -0.02 -0.02 -0.05 -0.01 0.02 0.04 68 1 -0.05 -0.13 0.12 -0.01 -0.02 -0.03 -0.01 0.02 0.01 69 1 -0.17 0.11 -0.03 -0.01 -0.06 -0.03 0.00 0.05 0.03 70 1 -0.30 0.02 -0.19 -0.02 -0.07 -0.01 0.00 0.04 0.00 71 1 -0.18 -0.04 -0.15 -0.01 -0.08 -0.04 0.00 0.04 0.03 72 1 -0.01 0.05 -0.01 0.12 0.06 0.11 -0.02 0.01 0.00 73 1 0.02 0.02 -0.01 0.12 0.05 0.06 0.00 0.00 0.02 74 1 -0.02 0.00 0.00 0.13 0.04 0.02 -0.02 -0.02 0.01 75 1 0.00 0.00 0.00 0.03 -0.02 -0.09 0.04 -0.04 -0.11 76 1 0.00 -0.01 0.00 0.00 -0.01 -0.10 -0.03 -0.04 -0.13 77 1 0.00 -0.01 0.00 -0.03 -0.02 -0.07 -0.09 -0.02 -0.08 78 1 0.00 0.01 0.00 0.04 -0.04 -0.02 0.09 0.01 0.00 79 1 0.00 0.01 -0.01 -0.03 -0.05 0.00 -0.07 0.00 0.03 80 1 0.01 0.00 0.00 -0.02 0.03 0.05 0.02 0.04 -0.13 81 1 0.00 0.01 0.00 0.01 0.01 0.04 -0.06 0.01 -0.15 82 1 0.00 0.00 0.00 0.04 -0.01 0.03 -0.11 -0.03 -0.08 83 1 0.01 0.00 0.00 -0.02 0.02 0.03 0.09 0.04 -0.01 84 1 0.02 -0.01 0.01 0.05 -0.04 0.00 -0.06 -0.05 0.03 85 1 0.01 0.00 0.00 0.07 -0.05 -0.03 0.09 -0.02 -0.02 86 1 -0.01 0.02 -0.01 0.05 -0.04 -0.03 0.02 0.02 -0.02 87 1 -0.01 0.00 -0.01 0.06 -0.05 -0.06 0.03 -0.05 -0.05 88 1 0.01 0.00 0.00 0.06 -0.05 -0.04 0.15 -0.06 -0.02 89 1 0.00 0.00 0.00 0.05 -0.04 -0.06 0.10 -0.10 -0.05 90 1 0.01 0.00 0.00 0.04 -0.04 -0.05 0.13 -0.07 -0.03 91 1 0.00 0.01 -0.01 -0.04 -0.04 -0.01 -0.11 0.03 0.00 92 1 -0.01 -0.01 0.03 -0.02 -0.02 -0.05 -0.10 0.03 -0.07 93 1 -0.05 0.01 0.00 0.01 -0.04 -0.02 -0.05 0.00 -0.03 94 1 0.00 0.00 -0.01 -0.07 -0.04 -0.01 -0.14 0.04 0.02 95 1 0.01 0.00 -0.01 -0.08 -0.03 -0.02 -0.12 0.03 0.02 96 1 0.00 -0.01 -0.01 -0.07 -0.01 -0.04 -0.13 0.05 -0.03 97 1 0.01 -0.02 0.00 0.05 -0.04 0.00 -0.11 -0.13 0.01 98 1 0.00 0.04 0.02 0.05 -0.01 0.02 -0.11 -0.14 -0.04 99 1 -0.05 -0.01 0.03 0.02 -0.03 0.01 -0.09 -0.10 -0.06 100 1 0.02 0.00 0.00 0.09 -0.03 0.01 -0.09 -0.11 0.08 101 1 0.03 0.00 -0.01 0.09 -0.02 0.01 -0.07 -0.05 0.08 102 1 0.02 0.01 -0.01 0.08 0.00 0.02 -0.09 -0.10 0.04 103 1 0.07 -0.02 0.01 -0.06 0.04 0.03 0.13 0.08 -0.05 104 1 0.01 -0.03 0.07 -0.04 0.03 0.00 0.07 0.03 -0.03 105 1 0.00 0.01 0.00 -0.04 0.03 0.03 0.06 0.08 -0.10 106 1 0.01 -0.02 -0.01 -0.04 0.04 0.07 0.13 0.09 -0.06 107 1 0.01 -0.01 0.00 -0.03 0.03 0.07 0.08 0.09 -0.11 108 1 0.00 0.00 -0.02 -0.01 0.02 0.07 0.09 0.07 -0.06 109 1 0.00 0.02 0.00 0.02 -0.03 -0.02 0.05 -0.03 0.01 110 1 0.00 0.03 0.01 0.02 -0.02 0.00 0.03 0.03 0.11 111 1 0.00 0.03 0.00 0.01 -0.02 -0.01 -0.05 0.04 0.03 112 1 0.01 0.00 0.01 0.04 0.01 0.06 0.01 0.00 0.04 113 1 0.00 -0.01 0.01 0.01 -0.01 0.05 0.03 0.04 0.07 114 1 0.00 0.01 0.00 0.05 0.01 0.03 0.02 -0.01 0.10 4 5 6 ?A ?A ?A Frequencies -- 25.4940 27.8314 35.3453 Red. masses -- 6.0167 6.3714 4.0269 Frc consts -- 0.0023 0.0029 0.0030 IR Inten -- 1.6582 0.4719 0.0860 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.24 0.03 0.03 -0.14 -0.11 -0.01 -0.03 0.05 2 12 0.00 -0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.00 -0.02 3 8 0.02 -0.02 -0.02 0.02 -0.02 -0.02 -0.01 0.01 -0.01 4 6 0.03 0.00 -0.06 0.02 0.11 0.00 -0.02 -0.02 0.03 5 7 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.03 6 7 0.00 -0.01 -0.03 0.00 -0.02 -0.03 -0.02 0.00 -0.04 7 8 0.06 -0.23 -0.16 0.00 0.39 0.12 -0.04 -0.04 0.02 8 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 0.02 0.04 9 6 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 10 6 0.01 -0.01 -0.02 0.01 -0.02 -0.01 -0.02 0.00 -0.04 11 8 0.03 0.01 -0.03 0.03 0.01 -0.04 -0.01 0.00 0.00 12 6 0.02 -0.01 -0.03 0.02 -0.01 -0.05 -0.01 0.00 -0.01 13 6 0.02 -0.02 -0.03 0.03 -0.02 -0.04 -0.01 0.01 -0.01 14 6 0.02 0.03 -0.02 0.02 0.03 -0.04 0.00 0.00 0.01 15 8 0.00 -0.02 -0.05 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 16 6 0.03 0.20 -0.01 0.02 -0.03 -0.06 -0.02 -0.05 0.06 17 8 -0.05 -0.05 0.01 -0.04 -0.05 -0.01 0.01 0.01 -0.01 18 6 -0.02 -0.02 0.02 -0.02 -0.02 0.01 0.00 0.00 -0.01 19 8 -0.01 -0.04 0.00 -0.01 -0.03 -0.01 -0.01 0.00 -0.01 20 8 -0.07 0.00 0.07 -0.06 0.00 0.05 0.02 -0.03 0.01 21 6 -0.09 -0.04 0.09 -0.09 -0.03 0.06 0.03 -0.03 0.03 22 6 -0.08 -0.06 0.05 -0.08 -0.05 0.03 0.03 0.00 0.01 23 6 -0.03 0.01 0.05 -0.03 0.01 0.03 0.01 -0.02 0.00 24 8 -0.12 -0.05 0.12 -0.12 -0.04 0.10 0.05 -0.04 0.05 25 6 -0.08 -0.04 0.07 -0.07 -0.04 0.04 0.05 0.03 0.02 26 6 -0.03 0.03 0.06 -0.02 0.03 0.04 0.01 0.00 0.00 27 6 0.03 -0.04 -0.03 0.04 -0.04 -0.04 -0.02 -0.01 -0.01 28 6 0.02 0.06 -0.04 0.04 -0.01 -0.03 0.01 0.01 0.01 29 6 0.02 0.00 0.02 0.02 0.01 0.02 0.00 0.01 0.01 30 6 0.00 0.00 -0.03 0.00 -0.01 -0.02 -0.01 0.00 -0.02 31 6 0.01 0.00 0.03 0.00 0.00 0.04 0.02 -0.04 0.01 32 6 0.02 0.02 0.04 0.01 0.02 0.04 0.02 -0.05 -0.03 33 6 0.04 0.05 0.03 0.03 0.05 0.03 -0.01 -0.02 -0.05 34 6 0.05 0.06 0.02 0.05 0.06 0.02 -0.03 0.03 -0.04 35 6 0.04 0.03 0.01 0.04 0.04 0.01 -0.02 0.05 -0.01 36 6 -0.01 -0.03 0.04 -0.02 -0.04 0.05 0.06 -0.07 0.03 37 6 0.05 0.04 0.00 0.06 0.06 -0.01 -0.05 0.11 -0.01 38 6 -0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.01 -0.03 0.00 39 6 -0.03 0.03 -0.02 -0.02 0.02 -0.01 0.01 -0.04 0.03 40 6 -0.04 0.04 -0.01 -0.03 0.03 0.00 0.03 -0.01 0.04 41 6 -0.03 0.03 -0.02 -0.02 0.02 -0.01 0.03 0.02 0.02 42 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 0.03 -0.01 43 6 0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.04 -0.06 -0.01 44 6 0.00 0.00 -0.03 0.01 -0.02 -0.03 0.01 0.08 -0.04 45 6 -0.02 -0.06 0.02 -0.03 -0.07 0.01 0.05 -0.10 0.01 46 6 -0.03 -0.04 0.07 -0.04 -0.05 0.09 0.08 -0.11 0.05 47 6 0.05 0.04 0.00 0.05 0.06 -0.01 -0.08 0.13 -0.07 48 6 0.08 0.03 0.00 0.08 0.05 0.00 -0.04 0.16 0.02 49 6 0.02 -0.02 -0.05 0.04 -0.04 -0.04 0.04 0.12 -0.01 50 6 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.09 -0.07 51 6 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 -0.04 -0.08 0.01 52 6 0.02 0.00 -0.05 0.00 0.00 -0.03 -0.05 -0.09 -0.01 53 6 0.03 0.00 0.03 0.02 0.00 0.04 0.03 0.03 0.09 54 6 0.01 -0.01 -0.02 0.01 -0.02 0.00 -0.03 -0.01 -0.09 55 1 0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 56 1 0.03 -0.02 -0.05 0.03 -0.02 -0.06 -0.01 0.01 -0.02 57 1 0.02 0.03 0.00 -0.01 0.02 -0.07 0.00 0.00 0.02 58 1 -0.05 -0.01 0.11 0.09 0.23 -0.21 -0.03 -0.07 0.07 59 1 0.14 0.16 -0.25 -0.07 0.02 0.24 -0.04 -0.05 0.05 60 1 0.00 0.43 0.07 0.04 -0.28 -0.17 -0.01 -0.05 0.08 61 1 -0.10 -0.09 0.05 -0.10 -0.08 0.02 0.03 -0.01 0.01 62 1 -0.02 0.02 0.04 -0.02 0.02 0.03 0.00 -0.03 -0.01 63 1 -0.12 -0.05 0.10 -0.11 -0.05 0.06 0.07 0.02 0.04 64 1 -0.07 -0.07 0.04 -0.06 -0.07 0.00 0.05 0.05 0.02 65 1 -0.06 0.00 0.08 -0.05 0.00 0.05 0.06 0.03 0.03 66 1 -0.04 0.05 0.08 -0.03 0.04 0.06 0.01 -0.01 0.01 67 1 -0.03 0.02 0.06 -0.02 0.01 0.04 0.01 0.00 0.00 68 1 0.00 0.05 0.05 0.01 0.04 0.04 0.01 0.00 0.00 69 1 0.02 -0.05 -0.04 0.05 -0.03 -0.06 -0.02 0.00 -0.01 70 1 0.03 -0.05 -0.01 0.01 -0.05 -0.02 -0.03 -0.01 0.00 71 1 0.02 -0.05 -0.03 0.05 -0.07 -0.04 -0.02 -0.02 -0.02 72 1 0.03 0.07 -0.02 0.01 0.05 -0.05 0.02 0.00 0.03 73 1 0.01 0.06 -0.06 0.13 -0.01 0.00 -0.01 0.01 -0.01 74 1 0.03 0.08 -0.04 0.00 -0.09 -0.02 0.02 0.04 0.00 75 1 0.01 0.02 0.05 0.00 0.01 0.06 0.03 -0.08 -0.04 76 1 0.04 0.07 0.03 0.04 0.07 0.04 -0.02 -0.03 -0.08 77 1 0.06 0.08 0.01 0.06 0.09 0.01 -0.06 0.06 -0.06 78 1 -0.02 -0.04 0.04 -0.02 -0.04 0.05 0.07 -0.05 0.07 79 1 0.05 0.05 -0.01 0.05 0.07 -0.02 -0.03 0.12 0.02 80 1 -0.03 0.03 -0.02 -0.03 0.02 0.00 0.00 -0.06 0.05 81 1 -0.05 0.06 -0.01 -0.04 0.04 0.00 0.04 -0.02 0.07 82 1 -0.04 0.05 -0.01 -0.02 0.03 -0.01 0.05 0.04 0.03 83 1 0.02 -0.02 -0.03 0.00 -0.02 -0.02 -0.05 -0.05 -0.04 84 1 -0.01 0.01 -0.04 0.00 -0.01 -0.04 0.01 0.08 -0.05 85 1 -0.03 -0.08 0.02 -0.05 -0.10 0.02 0.08 -0.12 0.03 86 1 -0.01 -0.06 -0.01 -0.02 -0.06 -0.02 0.03 -0.06 0.01 87 1 -0.01 -0.06 0.01 -0.03 -0.07 0.01 0.04 -0.12 -0.03 88 1 -0.05 -0.06 0.08 -0.05 -0.07 0.09 0.11 -0.13 0.07 89 1 -0.03 -0.04 0.07 -0.04 -0.06 0.09 0.08 -0.14 0.02 90 1 -0.03 -0.02 0.09 -0.03 -0.03 0.11 0.09 -0.10 0.06 91 1 0.06 0.04 -0.02 0.06 0.07 -0.03 -0.10 0.18 -0.07 92 1 0.05 0.03 0.03 0.05 0.04 0.02 -0.10 0.13 -0.10 93 1 0.02 0.04 0.00 0.01 0.06 -0.02 -0.08 0.10 -0.09 94 1 0.08 0.04 -0.01 0.09 0.07 -0.01 -0.06 0.21 0.03 95 1 0.09 0.03 0.00 0.10 0.05 0.00 -0.02 0.15 0.07 96 1 0.08 0.02 0.01 0.09 0.04 0.01 -0.06 0.16 0.00 97 1 0.02 -0.03 -0.05 0.04 -0.05 -0.05 0.04 0.15 -0.03 98 1 0.02 -0.04 -0.04 0.05 -0.06 -0.03 0.04 0.13 0.00 99 1 0.02 -0.02 -0.07 0.04 -0.03 -0.07 0.05 0.11 0.02 100 1 0.01 -0.02 -0.01 0.03 -0.03 -0.01 -0.01 0.12 -0.08 101 1 -0.02 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.07 -0.09 102 1 0.00 -0.02 0.01 0.02 -0.04 0.02 0.00 0.09 -0.07 103 1 0.02 -0.04 -0.02 0.00 -0.03 -0.01 -0.06 -0.10 0.00 104 1 -0.01 -0.04 0.00 -0.02 -0.03 0.00 -0.03 -0.06 0.00 105 1 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 -0.09 0.03 106 1 0.03 -0.01 -0.06 0.01 -0.01 -0.03 -0.07 -0.11 -0.02 107 1 0.01 0.01 -0.05 0.00 0.01 -0.03 -0.04 -0.10 0.02 108 1 0.02 0.01 -0.06 0.01 0.01 -0.04 -0.05 -0.07 -0.02 109 1 0.02 -0.01 0.05 0.01 0.00 0.06 0.03 0.00 0.11 110 1 0.03 0.00 0.03 0.02 0.00 0.04 0.04 0.04 0.12 111 1 0.05 0.01 0.04 0.04 0.02 0.04 0.04 0.07 0.09 112 1 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 -0.08 113 1 0.01 -0.01 -0.02 0.00 -0.02 0.00 -0.02 -0.04 -0.10 114 1 0.01 0.00 -0.03 0.01 -0.01 -0.01 -0.06 0.01 -0.11 7 8 9 ?A ?A ?A Frequencies -- 38.3660 43.9123 48.4955 Red. masses -- 4.8192 4.3485 3.0943 Frc consts -- 0.0042 0.0049 0.0043 IR Inten -- 0.8258 0.1681 0.2464 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.10 -0.12 -0.06 0.07 -0.04 -0.01 0.00 -0.02 2 12 0.00 -0.01 0.04 -0.02 0.00 -0.02 0.00 -0.01 -0.01 3 8 -0.02 -0.01 0.05 -0.05 -0.01 -0.03 -0.02 -0.01 -0.01 4 6 0.01 0.07 -0.04 -0.05 0.03 -0.02 0.00 0.01 0.00 5 7 0.02 -0.02 0.04 0.00 -0.01 -0.03 0.00 0.00 0.02 6 7 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 -0.02 -0.02 7 8 0.09 0.10 -0.03 -0.02 0.05 -0.01 0.02 0.00 0.00 8 6 0.03 -0.02 0.02 0.01 0.00 -0.02 0.00 0.00 0.03 9 6 0.02 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 0.02 10 6 0.01 0.00 -0.03 0.02 0.02 0.02 0.00 -0.02 0.00 11 8 -0.01 0.01 0.07 -0.05 -0.03 0.00 -0.01 0.03 0.05 12 6 -0.02 -0.01 0.06 -0.05 -0.02 0.00 -0.01 0.02 0.04 13 6 -0.02 -0.01 0.06 -0.05 0.00 -0.01 -0.02 0.00 0.01 14 6 -0.04 0.00 0.00 -0.06 -0.04 -0.03 -0.01 0.03 0.04 15 8 -0.02 -0.02 0.04 -0.04 -0.02 -0.01 -0.01 0.02 0.04 16 6 0.02 0.18 -0.17 -0.05 0.15 -0.04 0.01 -0.04 -0.06 17 8 0.00 -0.01 0.04 0.01 0.03 -0.04 0.00 -0.03 0.00 18 6 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 -0.02 -0.02 19 8 0.01 0.00 0.03 -0.03 0.01 -0.02 0.03 -0.02 -0.02 20 8 -0.01 0.02 -0.03 0.05 -0.06 -0.04 0.00 0.00 -0.05 21 6 0.00 0.04 -0.08 0.08 -0.06 0.03 -0.01 -0.02 0.00 22 6 -0.01 0.01 -0.03 0.07 0.01 0.02 -0.01 -0.03 0.03 23 6 -0.01 -0.01 0.00 0.00 -0.03 -0.05 -0.01 0.00 -0.04 24 8 0.00 0.09 -0.15 0.11 -0.10 0.10 -0.01 -0.03 0.01 25 6 -0.05 -0.04 -0.06 0.11 0.07 0.06 -0.05 -0.02 0.06 26 6 -0.01 -0.03 -0.01 -0.02 -0.01 -0.05 -0.04 0.01 -0.04 27 6 -0.04 -0.02 0.06 -0.07 0.01 -0.01 -0.06 -0.01 0.02 28 6 -0.09 -0.05 0.02 -0.06 -0.10 0.00 -0.05 0.05 0.03 29 6 0.02 -0.03 0.04 0.00 -0.02 -0.01 0.00 0.01 0.02 30 6 0.00 0.01 -0.01 0.01 0.02 0.02 0.00 -0.02 -0.02 31 6 0.03 -0.04 0.03 -0.01 -0.03 0.01 0.01 0.02 0.01 32 6 0.03 -0.03 0.00 -0.01 -0.04 0.03 0.01 0.02 0.00 33 6 0.01 -0.02 -0.01 0.00 -0.04 0.04 0.01 0.02 0.00 34 6 0.00 -0.03 0.01 0.02 -0.03 0.02 0.00 0.01 0.00 35 6 0.00 -0.03 0.03 0.02 -0.01 -0.01 0.00 0.01 0.02 36 6 0.05 -0.05 0.04 -0.03 -0.03 0.01 0.02 0.02 0.01 37 6 -0.01 -0.05 0.05 0.04 0.01 -0.03 -0.01 0.00 0.03 38 6 0.00 -0.01 -0.01 0.00 0.03 0.02 -0.02 0.00 -0.01 39 6 0.01 -0.02 0.00 0.01 0.02 0.01 -0.02 0.01 -0.01 40 6 0.01 0.00 0.01 0.02 0.00 0.00 -0.02 0.02 -0.01 41 6 0.00 0.02 0.00 0.03 -0.01 0.01 -0.01 0.00 -0.01 42 6 -0.01 0.03 0.00 0.02 0.00 0.01 0.01 -0.02 -0.02 43 6 0.01 -0.04 -0.02 -0.02 0.07 0.03 -0.02 0.00 -0.01 44 6 -0.03 0.07 0.00 0.04 -0.03 0.01 0.06 -0.07 -0.04 45 6 0.03 -0.06 0.02 -0.09 -0.03 -0.02 0.14 0.01 0.05 46 6 0.06 -0.08 0.05 -0.02 -0.07 0.05 -0.01 0.10 -0.06 47 6 0.00 -0.05 0.06 0.00 0.01 -0.02 0.02 0.00 0.01 48 6 -0.04 -0.05 0.04 0.11 -0.01 -0.03 -0.05 0.02 0.03 49 6 -0.02 0.10 0.02 -0.03 0.00 0.04 -0.05 -0.03 0.01 50 6 -0.07 0.07 -0.04 0.13 0.01 -0.03 0.22 0.00 -0.11 51 6 0.02 -0.05 0.00 -0.03 0.09 0.00 0.02 0.01 -0.01 52 6 0.01 -0.05 -0.03 -0.03 0.07 0.08 -0.04 -0.03 -0.02 53 6 0.05 -0.03 0.03 0.02 -0.01 -0.02 0.00 0.01 0.05 54 6 0.00 0.01 -0.08 0.03 0.03 0.05 -0.01 -0.03 0.00 55 1 0.03 -0.01 -0.03 0.03 0.01 0.01 -0.01 0.00 0.03 56 1 -0.02 -0.01 0.05 -0.06 -0.01 0.01 -0.01 0.00 0.01 57 1 -0.06 0.00 -0.03 -0.08 -0.04 -0.07 -0.01 0.03 0.05 58 1 0.05 0.22 -0.19 -0.07 0.19 -0.06 0.05 -0.05 -0.05 59 1 0.08 0.19 -0.13 0.01 0.17 0.00 -0.01 -0.04 -0.09 60 1 -0.03 0.19 -0.23 -0.07 0.18 -0.05 -0.01 -0.04 -0.08 61 1 0.02 0.05 -0.02 0.07 -0.01 0.03 0.01 -0.06 0.04 62 1 0.00 0.00 0.01 -0.01 -0.05 -0.08 0.00 0.01 -0.06 63 1 -0.05 -0.02 -0.10 0.15 0.05 0.09 -0.06 -0.03 0.08 64 1 -0.05 -0.06 -0.02 0.09 0.12 0.05 -0.05 -0.04 0.07 65 1 -0.07 -0.07 -0.07 0.10 0.07 0.05 -0.07 0.01 0.05 66 1 0.00 -0.04 -0.03 -0.02 -0.01 -0.05 -0.05 0.01 -0.06 67 1 -0.01 -0.02 -0.01 -0.03 -0.01 -0.03 -0.05 0.01 -0.02 68 1 -0.03 -0.05 0.00 -0.03 -0.01 -0.06 -0.06 0.01 -0.05 69 1 -0.04 -0.02 0.07 -0.07 0.02 0.01 -0.07 -0.01 0.05 70 1 -0.04 -0.02 0.07 -0.07 0.02 -0.02 -0.07 -0.01 0.03 71 1 -0.04 -0.03 0.05 -0.08 0.02 -0.01 -0.08 -0.01 0.00 72 1 -0.16 0.02 -0.06 -0.11 -0.05 -0.05 -0.06 0.06 0.01 73 1 0.02 -0.05 0.07 0.02 -0.10 0.05 -0.03 0.05 0.02 74 1 -0.17 -0.16 0.07 -0.12 -0.20 0.01 -0.06 0.04 0.05 75 1 0.04 -0.04 0.00 -0.03 -0.06 0.05 0.02 0.03 -0.01 76 1 0.01 -0.02 -0.02 0.00 -0.05 0.06 0.01 0.03 -0.01 77 1 -0.01 -0.03 0.01 0.03 -0.03 0.02 -0.01 0.01 0.00 78 1 0.05 -0.04 0.05 -0.01 -0.01 -0.01 -0.03 -0.05 0.04 79 1 -0.01 -0.05 0.06 0.04 0.05 -0.06 -0.01 -0.03 0.04 80 1 0.02 -0.03 0.00 0.01 0.03 0.01 -0.03 0.02 0.00 81 1 0.02 -0.01 0.01 0.03 -0.01 0.00 -0.03 0.03 0.00 82 1 0.00 0.03 0.01 0.03 -0.02 0.00 0.00 -0.01 -0.01 83 1 0.01 -0.03 -0.02 -0.02 0.07 0.04 -0.04 0.02 -0.01 84 1 -0.03 0.08 0.01 0.05 -0.10 0.02 0.08 -0.21 -0.03 85 1 0.05 -0.07 0.03 -0.11 -0.03 -0.02 0.16 0.00 0.06 86 1 0.02 -0.04 0.02 -0.09 -0.01 -0.05 0.15 -0.05 0.10 87 1 0.02 -0.08 0.01 -0.11 -0.05 0.01 0.19 0.05 0.01 88 1 0.07 -0.08 0.06 -0.03 -0.07 0.04 -0.01 0.09 -0.05 89 1 0.05 -0.10 0.04 -0.05 -0.10 0.07 0.05 0.17 -0.10 90 1 0.07 -0.07 0.06 0.02 -0.08 0.06 -0.10 0.11 -0.09 91 1 -0.01 -0.06 0.07 0.02 0.03 -0.05 0.01 -0.01 0.02 92 1 -0.01 -0.04 0.04 0.00 -0.03 0.02 0.02 0.03 -0.02 93 1 0.02 -0.05 0.06 -0.06 0.03 -0.02 0.05 -0.02 0.00 94 1 -0.05 -0.07 0.05 0.12 0.02 -0.05 -0.05 0.01 0.04 95 1 -0.06 -0.05 0.03 0.15 -0.01 -0.04 -0.09 0.02 0.05 96 1 -0.05 -0.04 0.03 0.10 -0.06 -0.01 -0.05 0.06 0.02 97 1 -0.04 0.13 0.02 -0.02 -0.03 0.04 -0.04 -0.07 0.01 98 1 -0.03 0.09 0.01 -0.04 0.07 0.03 -0.06 0.08 -0.01 99 1 0.01 0.10 0.04 -0.08 -0.02 0.07 -0.13 -0.06 0.07 100 1 -0.09 0.10 -0.04 0.14 -0.02 -0.02 0.25 -0.05 -0.11 101 1 -0.08 0.06 -0.05 0.19 -0.01 -0.04 0.33 -0.04 -0.14 102 1 -0.08 0.06 -0.05 0.12 0.09 -0.05 0.22 0.15 -0.12 103 1 0.02 -0.06 -0.01 -0.05 0.12 0.01 0.00 0.00 -0.01 104 1 0.02 -0.04 0.01 -0.02 0.10 -0.02 0.03 0.04 -0.01 105 1 0.02 -0.05 0.01 -0.02 0.09 -0.01 0.04 -0.02 -0.01 106 1 0.01 -0.06 -0.04 -0.04 0.10 0.09 -0.04 -0.02 -0.01 107 1 0.01 -0.05 -0.02 -0.02 0.06 0.07 -0.02 -0.05 -0.04 108 1 0.00 -0.03 -0.05 -0.02 0.04 0.10 -0.07 -0.04 -0.01 109 1 0.04 -0.03 0.05 0.04 -0.03 -0.04 -0.03 0.04 0.09 110 1 0.06 -0.02 0.02 0.03 0.00 0.00 -0.01 0.00 0.01 111 1 0.07 -0.03 0.04 -0.01 -0.01 -0.03 0.06 0.01 0.07 112 1 -0.02 0.01 -0.11 0.04 0.04 0.08 0.04 0.00 0.10 113 1 0.04 0.01 -0.10 0.01 0.02 0.06 -0.07 -0.13 0.00 114 1 -0.02 0.01 -0.08 0.05 0.04 0.03 -0.01 0.03 -0.09 10 11 12 ?A ?A ?A Frequencies -- 51.2168 54.6257 57.0495 Red. masses -- 3.9464 3.0807 3.7496 Frc consts -- 0.0061 0.0054 0.0072 IR Inten -- 0.1557 0.0442 0.3363 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.01 -0.03 0.01 -0.01 0.00 0.01 0.00 2 12 0.02 0.00 0.01 0.01 0.00 0.01 -0.02 -0.02 0.00 3 8 0.01 0.03 0.04 -0.01 -0.01 0.00 -0.03 -0.02 0.00 4 6 0.02 -0.01 0.03 -0.03 -0.01 -0.02 0.01 0.03 0.03 5 7 -0.01 0.00 -0.04 0.00 0.00 0.00 0.01 -0.04 -0.03 6 7 0.01 -0.02 0.02 0.00 0.00 0.01 0.01 0.01 0.02 7 8 0.05 -0.02 0.02 -0.03 0.03 0.00 0.03 -0.01 0.01 8 6 -0.03 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.03 -0.03 9 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 10 6 0.00 -0.02 0.01 0.00 0.00 0.01 0.02 0.00 0.00 11 8 0.01 0.02 0.08 -0.02 -0.07 -0.05 0.00 0.08 0.09 12 6 0.02 0.02 0.05 -0.01 -0.03 -0.01 -0.02 0.03 0.05 13 6 0.01 0.03 0.05 -0.01 -0.02 -0.01 -0.03 -0.01 0.01 14 6 0.01 -0.01 0.04 -0.02 -0.06 -0.04 -0.01 0.11 0.08 15 8 0.02 -0.01 0.02 0.00 0.00 0.02 -0.04 0.01 0.03 16 6 0.03 0.00 -0.02 -0.03 0.09 0.03 0.01 -0.11 -0.08 17 8 0.01 -0.03 0.06 0.00 0.00 -0.01 -0.01 -0.01 -0.01 18 6 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.01 19 8 0.05 -0.02 0.01 0.01 0.00 0.00 -0.03 -0.02 0.00 20 8 -0.01 0.04 0.00 0.00 0.00 -0.02 0.00 -0.04 -0.01 21 6 -0.02 0.04 -0.04 0.00 -0.01 -0.01 0.00 -0.04 0.00 22 6 -0.02 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.02 23 6 0.01 0.02 0.01 0.00 0.00 -0.02 -0.01 -0.04 -0.01 24 8 -0.03 0.08 -0.11 0.00 -0.01 0.00 0.01 -0.05 0.02 25 6 -0.09 -0.05 0.03 -0.02 0.00 0.03 0.03 -0.01 -0.03 26 6 0.00 0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.04 -0.01 27 6 0.00 0.05 0.05 0.01 -0.02 -0.01 -0.08 -0.07 0.03 28 6 -0.03 -0.06 0.06 0.00 -0.10 -0.03 -0.05 0.19 0.05 29 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.01 -0.02 -0.03 30 6 0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 0.02 31 6 -0.02 -0.02 -0.03 0.00 -0.01 0.00 0.01 -0.02 -0.02 32 6 -0.02 -0.04 -0.01 0.00 -0.04 0.02 0.02 0.02 -0.03 33 6 -0.02 -0.04 -0.01 0.00 -0.05 0.03 0.03 0.05 -0.04 34 6 -0.01 -0.01 -0.03 0.00 -0.03 0.02 0.04 0.05 -0.05 35 6 0.00 0.03 -0.05 0.01 0.00 0.00 0.03 0.02 -0.04 36 6 -0.03 0.00 -0.04 0.01 0.01 0.00 0.00 -0.05 -0.01 37 6 0.02 0.12 -0.09 0.02 0.05 -0.02 0.04 0.03 -0.06 38 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 0.02 39 6 -0.01 0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 40 6 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.02 0.00 41 6 -0.02 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 0.01 42 6 0.00 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.02 43 6 0.03 -0.03 0.01 0.02 -0.02 0.00 0.01 0.03 0.02 44 6 0.01 -0.05 0.02 -0.03 0.03 0.02 -0.04 0.03 0.04 45 6 -0.11 0.02 -0.04 0.19 0.02 0.07 0.08 -0.08 0.00 46 6 -0.01 -0.05 -0.01 -0.05 0.16 -0.13 -0.05 0.01 -0.03 47 6 -0.09 0.13 -0.11 -0.03 0.06 -0.05 -0.01 0.02 -0.02 48 6 0.15 0.11 -0.07 0.09 0.06 0.00 0.11 -0.02 -0.07 49 6 -0.04 -0.03 0.03 0.02 0.01 0.00 -0.02 0.03 0.03 50 6 0.08 -0.02 -0.01 -0.11 -0.01 0.06 -0.12 0.01 0.05 51 6 0.04 -0.04 0.02 0.00 -0.04 0.01 -0.03 0.04 0.00 52 6 0.03 -0.03 -0.02 0.04 0.00 -0.01 0.02 0.06 0.05 53 6 -0.05 -0.01 -0.06 0.00 0.01 0.02 0.02 -0.04 -0.03 54 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.03 0.03 0.01 55 1 -0.03 -0.02 0.00 0.00 0.00 0.01 0.03 -0.01 -0.03 56 1 0.01 0.03 0.07 -0.02 -0.02 0.00 0.00 -0.01 -0.03 57 1 0.02 -0.02 0.01 -0.04 -0.07 -0.07 0.00 0.11 0.14 58 1 0.04 -0.01 -0.01 -0.07 0.14 0.00 0.09 -0.17 -0.04 59 1 0.04 0.00 -0.04 0.01 0.11 0.09 -0.04 -0.12 -0.15 60 1 0.01 0.02 -0.03 -0.03 0.10 0.03 0.00 -0.11 -0.09 61 1 0.01 -0.02 0.04 0.01 -0.03 0.02 -0.01 0.00 -0.02 62 1 0.02 0.03 0.02 0.00 0.00 -0.02 -0.02 -0.04 -0.01 63 1 -0.12 -0.05 0.01 -0.02 0.00 0.04 0.04 -0.01 -0.03 64 1 -0.09 -0.10 0.07 -0.02 0.00 0.05 0.03 0.00 -0.05 65 1 -0.13 -0.05 0.01 -0.04 0.01 0.02 0.05 -0.02 -0.02 66 1 0.01 0.00 0.00 -0.02 0.00 -0.03 -0.01 -0.04 -0.01 67 1 0.00 0.03 0.02 -0.03 0.00 0.00 -0.01 -0.04 -0.02 68 1 -0.02 0.00 0.00 -0.04 0.00 -0.02 0.00 -0.04 -0.01 69 1 -0.01 0.05 0.07 0.01 -0.03 -0.02 -0.07 -0.05 0.03 70 1 0.01 0.05 0.04 0.02 -0.02 -0.01 -0.12 -0.07 0.07 71 1 -0.01 0.06 0.05 0.01 -0.02 0.00 -0.08 -0.12 -0.01 72 1 -0.04 -0.08 0.03 -0.01 -0.08 -0.03 -0.07 0.23 0.04 73 1 -0.03 -0.05 0.09 0.03 -0.10 0.00 -0.02 0.18 -0.01 74 1 -0.04 -0.07 0.07 -0.02 -0.14 -0.04 -0.07 0.20 0.09 75 1 -0.03 -0.05 0.00 -0.01 -0.05 0.03 0.01 0.03 -0.03 76 1 -0.02 -0.07 0.01 -0.01 -0.08 0.04 0.04 0.08 -0.05 77 1 0.00 0.00 -0.03 0.01 -0.03 0.02 0.05 0.08 -0.05 78 1 0.00 0.04 -0.06 -0.07 -0.09 0.02 -0.04 -0.11 0.01 79 1 0.03 0.19 -0.13 0.03 0.09 -0.04 0.05 0.08 -0.09 80 1 0.00 0.00 0.01 0.01 -0.01 0.01 0.03 -0.01 0.00 81 1 -0.03 0.02 0.01 -0.01 0.01 0.01 0.03 -0.04 -0.01 82 1 -0.02 0.00 0.01 -0.01 0.02 0.02 0.00 -0.02 0.00 83 1 0.03 -0.03 0.01 0.04 -0.04 0.00 0.02 0.01 0.03 84 1 0.02 -0.10 0.03 -0.03 0.09 0.02 -0.04 0.08 0.05 85 1 -0.11 0.04 -0.06 0.21 0.03 0.07 0.10 -0.10 0.01 86 1 -0.12 0.05 -0.06 0.21 -0.07 0.16 0.09 -0.11 0.03 87 1 -0.14 -0.01 -0.01 0.26 0.10 0.04 0.11 -0.05 -0.04 88 1 -0.01 -0.03 -0.02 -0.05 0.16 -0.12 -0.06 -0.02 -0.02 89 1 -0.04 -0.09 0.02 0.04 0.28 -0.17 0.00 0.06 -0.06 90 1 0.05 -0.07 0.00 -0.19 0.17 -0.19 -0.11 0.03 -0.04 91 1 -0.06 0.20 -0.15 -0.02 0.11 -0.07 0.02 0.04 -0.04 92 1 -0.10 0.05 -0.06 -0.04 0.03 -0.02 -0.01 -0.03 0.03 93 1 -0.19 0.14 -0.13 -0.08 0.06 -0.06 -0.07 0.06 -0.01 94 1 0.15 0.20 -0.09 0.09 0.12 -0.02 0.11 0.01 -0.08 95 1 0.26 0.10 -0.05 0.14 0.06 0.02 0.17 -0.01 -0.10 96 1 0.13 0.00 -0.05 0.08 0.02 0.01 0.10 -0.09 -0.06 97 1 -0.04 -0.06 0.04 0.02 0.02 0.00 -0.04 0.05 0.04 98 1 -0.05 0.01 0.02 0.03 -0.04 0.01 -0.03 -0.01 0.02 99 1 -0.08 -0.05 0.05 0.06 0.02 -0.03 0.02 0.04 0.03 100 1 0.09 -0.04 0.00 -0.12 0.02 0.06 -0.15 0.03 0.06 101 1 0.13 -0.03 -0.01 -0.16 0.01 0.07 -0.14 0.02 0.06 102 1 0.07 0.04 -0.02 -0.10 -0.08 0.07 -0.12 -0.05 0.03 103 1 0.04 -0.05 0.02 0.01 -0.04 0.01 -0.02 0.06 0.01 104 1 0.05 -0.03 0.03 0.00 -0.05 0.01 -0.04 0.02 -0.01 105 1 0.05 -0.04 0.02 -0.01 -0.02 0.02 -0.04 0.06 -0.01 106 1 0.04 -0.03 -0.02 0.05 -0.02 -0.01 0.01 0.07 0.06 107 1 0.03 -0.04 -0.03 0.02 0.01 0.00 0.00 0.07 0.06 108 1 0.01 -0.03 -0.02 0.05 0.01 -0.01 0.04 0.05 0.07 109 1 0.00 -0.04 -0.13 -0.02 0.02 0.05 0.02 -0.03 -0.03 110 1 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.04 -0.05 111 1 -0.13 0.01 -0.10 0.04 0.00 0.03 0.03 -0.05 -0.03 112 1 0.02 -0.03 0.08 -0.02 -0.02 -0.04 -0.01 0.01 -0.06 113 1 -0.04 -0.07 0.04 0.03 0.05 0.01 0.07 0.12 0.02 114 1 0.00 -0.02 0.00 0.00 -0.03 0.05 0.05 -0.02 0.09 13 14 15 ?A ?A ?A Frequencies -- 59.9598 69.2224 70.6422 Red. masses -- 3.6877 3.1461 3.8896 Frc consts -- 0.0078 0.0089 0.0114 IR Inten -- 1.5585 0.4612 0.2005 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 2 12 0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 0.04 3 8 -0.01 -0.03 -0.03 0.01 -0.02 0.04 -0.02 0.01 0.06 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.06 0.02 -0.03 5 7 0.00 0.00 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.03 6 7 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.01 7 8 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.10 0.02 -0.02 8 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 9 6 0.00 -0.01 0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 10 6 0.01 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 11 8 -0.01 -0.01 -0.04 0.00 -0.03 -0.05 -0.04 -0.03 -0.08 12 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 -0.02 13 6 -0.01 -0.02 -0.03 0.02 -0.02 0.02 -0.01 0.00 0.02 14 6 -0.01 0.02 -0.02 0.00 0.01 -0.02 -0.04 0.03 -0.04 15 8 -0.01 0.02 0.01 -0.01 0.01 0.02 -0.05 0.02 0.01 16 6 -0.02 -0.02 0.00 -0.01 0.00 0.02 -0.07 0.00 0.04 17 8 0.02 -0.02 -0.04 0.01 -0.01 0.04 -0.02 0.04 0.02 18 6 0.03 -0.01 -0.04 0.00 -0.01 0.04 -0.05 0.00 0.03 19 8 0.07 0.00 -0.04 0.00 -0.01 0.04 -0.08 0.01 0.06 20 8 0.04 0.02 -0.11 0.02 -0.01 0.01 -0.01 -0.05 0.05 21 6 0.04 -0.01 -0.04 0.03 0.01 -0.01 0.03 0.01 -0.02 22 6 0.02 -0.05 0.08 0.01 -0.02 0.07 0.02 0.03 0.00 23 6 0.00 0.01 -0.10 0.00 -0.02 0.02 -0.03 -0.04 0.04 24 8 0.06 -0.01 -0.06 0.05 0.04 -0.08 0.06 0.04 -0.09 25 6 -0.12 0.01 0.22 -0.07 -0.01 0.12 0.02 0.04 0.00 26 6 -0.10 0.04 -0.10 -0.02 -0.02 0.02 -0.01 -0.03 0.05 27 6 -0.01 -0.02 -0.03 0.06 -0.01 0.01 0.05 0.02 0.01 28 6 0.01 0.07 -0.04 0.03 0.05 -0.04 0.00 0.12 -0.08 29 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.02 0.00 0.02 30 6 0.01 0.00 0.03 -0.01 0.01 -0.02 0.00 -0.01 -0.01 31 6 0.00 0.01 -0.01 0.01 -0.01 0.00 0.02 0.00 0.01 32 6 0.01 0.03 -0.01 0.01 -0.01 0.00 0.03 0.01 -0.01 33 6 0.01 0.04 -0.02 0.01 0.00 -0.01 0.02 0.04 -0.02 34 6 0.01 0.03 -0.01 0.01 0.01 -0.01 0.02 0.04 -0.01 35 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 36 6 0.00 0.00 -0.01 0.02 -0.01 0.01 0.04 0.00 0.01 37 6 0.00 -0.03 0.00 0.01 0.02 0.00 0.01 0.03 0.01 38 6 0.01 -0.02 0.03 -0.03 0.03 -0.01 0.00 -0.02 -0.01 39 6 0.00 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 0.00 40 6 -0.03 0.05 0.06 0.02 -0.03 -0.03 -0.02 0.02 0.00 41 6 -0.03 0.05 0.05 0.02 -0.02 -0.03 -0.01 0.01 0.00 42 6 -0.01 0.03 0.04 0.01 -0.01 -0.03 0.00 -0.01 -0.01 43 6 0.03 -0.05 0.02 -0.09 0.10 0.01 0.05 -0.07 -0.03 44 6 -0.01 0.04 0.04 0.01 -0.01 -0.03 0.04 -0.05 -0.02 45 6 -0.07 0.00 -0.03 0.02 -0.01 0.01 0.03 0.01 0.01 46 6 0.02 -0.05 0.04 0.02 -0.01 0.00 0.05 -0.01 0.01 47 6 0.06 -0.03 -0.01 -0.04 0.01 0.03 -0.08 0.01 0.10 48 6 -0.05 -0.01 0.00 0.05 -0.02 -0.02 0.09 -0.07 -0.04 49 6 0.03 0.02 0.02 0.05 -0.03 -0.05 0.01 -0.05 -0.02 50 6 -0.05 0.02 0.07 -0.03 -0.03 0.00 0.13 -0.02 -0.03 51 6 0.00 -0.07 0.04 0.05 0.17 -0.03 -0.04 -0.12 0.01 52 6 0.06 -0.01 0.00 -0.19 -0.05 0.05 0.11 0.02 -0.07 53 6 -0.01 0.00 -0.01 0.01 -0.02 -0.02 0.00 -0.02 -0.02 54 6 0.01 -0.01 0.03 -0.01 0.00 -0.07 0.01 0.01 0.00 55 1 0.00 -0.01 0.01 0.01 0.00 -0.04 0.01 -0.01 -0.01 56 1 0.00 -0.02 -0.02 0.02 -0.02 0.02 -0.03 0.00 0.04 57 1 -0.02 0.03 0.02 -0.01 0.01 0.01 -0.06 0.04 0.02 58 1 -0.02 -0.02 0.00 -0.02 0.01 0.02 -0.09 0.01 0.04 59 1 -0.03 -0.02 0.00 -0.01 0.00 0.04 -0.09 0.00 0.06 60 1 -0.01 -0.03 0.01 0.00 -0.01 0.03 -0.05 -0.02 0.07 61 1 0.11 -0.15 0.16 0.07 -0.05 0.10 0.04 0.06 0.01 62 1 0.03 0.03 -0.14 0.00 -0.02 0.01 -0.05 -0.06 0.04 63 1 -0.13 -0.01 0.30 -0.06 -0.01 0.13 0.06 0.04 -0.02 64 1 -0.13 -0.02 0.31 -0.07 -0.02 0.18 0.01 0.07 0.04 65 1 -0.21 0.11 0.17 -0.13 0.01 0.09 -0.01 0.00 -0.01 66 1 -0.07 0.01 -0.15 0.00 -0.04 0.00 0.01 -0.04 0.06 67 1 -0.12 0.08 0.00 -0.02 0.00 0.04 0.00 -0.01 0.05 68 1 -0.18 0.04 -0.14 -0.05 -0.02 0.01 -0.02 -0.02 0.04 69 1 -0.01 0.00 -0.02 0.08 -0.01 -0.02 0.06 0.00 -0.02 70 1 -0.03 -0.01 -0.03 0.06 -0.01 0.01 0.08 0.02 0.00 71 1 -0.01 -0.02 -0.03 0.08 -0.02 0.04 0.07 0.04 0.05 72 1 0.01 0.11 -0.02 0.03 0.07 -0.02 -0.01 0.19 -0.04 73 1 0.04 0.07 -0.07 0.03 0.05 -0.08 0.04 0.12 -0.15 74 1 0.01 0.07 -0.03 0.03 0.07 -0.04 0.00 0.13 -0.06 75 1 0.01 0.03 -0.02 0.01 -0.01 0.00 0.03 0.01 -0.01 76 1 0.01 0.05 -0.02 0.01 0.01 -0.01 0.02 0.05 -0.03 77 1 0.01 0.03 -0.02 0.00 0.02 -0.01 0.01 0.06 -0.02 78 1 0.02 0.04 -0.02 0.01 -0.01 0.01 0.04 0.01 0.01 79 1 0.00 -0.07 0.02 0.01 0.06 -0.02 0.03 0.11 -0.02 80 1 0.00 0.01 0.05 -0.01 0.01 -0.01 -0.01 0.00 0.00 81 1 -0.04 0.07 0.07 0.03 -0.04 -0.03 -0.04 0.04 0.01 82 1 -0.04 0.08 0.06 0.03 -0.04 -0.03 -0.01 0.01 0.00 83 1 0.06 -0.08 0.01 -0.18 0.20 0.04 0.10 -0.14 -0.05 84 1 -0.02 0.08 0.03 0.00 0.03 -0.04 0.04 -0.10 -0.04 85 1 -0.07 0.00 -0.03 0.03 -0.01 0.01 0.04 0.01 0.02 86 1 -0.07 0.04 -0.06 0.02 -0.01 0.02 0.03 0.01 0.02 87 1 -0.09 -0.02 -0.02 0.03 -0.01 0.01 0.03 0.00 0.01 88 1 0.01 -0.04 0.03 0.02 -0.01 0.00 0.05 0.00 0.01 89 1 -0.02 -0.09 0.05 0.02 -0.01 0.00 0.04 -0.02 0.01 90 1 0.07 -0.05 0.06 0.01 -0.01 -0.01 0.05 -0.01 0.01 91 1 0.06 -0.06 0.00 -0.03 0.02 0.02 -0.07 0.01 0.08 92 1 0.07 0.01 -0.03 -0.04 -0.03 0.05 -0.09 -0.07 0.14 93 1 0.10 -0.05 -0.01 -0.07 0.04 0.04 -0.14 0.08 0.12 94 1 -0.05 -0.04 0.01 0.04 0.00 -0.02 0.07 -0.05 -0.03 95 1 -0.11 -0.01 0.01 0.10 -0.02 -0.04 0.18 -0.06 -0.10 96 1 -0.04 0.05 0.00 0.03 -0.08 -0.01 0.06 -0.18 -0.03 97 1 0.03 0.03 0.01 0.05 -0.02 -0.06 0.03 -0.08 -0.03 98 1 0.04 0.00 0.04 0.06 -0.06 -0.04 0.01 -0.02 -0.02 99 1 0.04 0.03 0.00 0.07 -0.01 -0.08 -0.03 -0.06 -0.02 100 1 -0.06 0.03 0.06 -0.03 -0.01 -0.01 0.17 -0.05 -0.05 101 1 -0.09 0.03 0.08 -0.08 -0.02 0.01 0.15 -0.03 -0.04 102 1 -0.05 -0.02 0.08 -0.03 -0.07 0.02 0.14 0.04 0.00 103 1 0.00 -0.10 0.03 -0.01 0.20 -0.02 0.01 -0.15 0.00 104 1 -0.01 -0.09 0.04 0.11 0.29 -0.05 -0.09 -0.21 0.04 105 1 -0.02 -0.06 0.07 0.15 0.06 -0.06 -0.11 -0.05 0.03 106 1 0.08 -0.03 -0.01 -0.24 0.02 0.08 0.14 -0.03 -0.09 107 1 0.04 0.02 0.01 -0.10 -0.15 0.00 0.05 0.09 -0.03 108 1 0.08 0.01 -0.02 -0.29 -0.12 0.10 0.17 0.08 -0.11 109 1 0.00 0.00 -0.02 0.02 -0.03 -0.03 0.04 -0.05 -0.07 110 1 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.02 111 1 -0.02 0.00 -0.02 0.00 -0.02 -0.02 -0.06 -0.02 -0.04 112 1 0.00 -0.02 0.00 0.04 0.06 0.06 -0.02 -0.02 -0.06 113 1 0.03 0.03 0.04 -0.08 -0.16 -0.09 0.04 0.08 0.01 114 1 0.02 -0.03 0.07 -0.02 0.09 -0.22 0.01 -0.04 0.07 16 17 18 ?A ?A ?A Frequencies -- 73.9766 77.1737 79.2355 Red. masses -- 4.1046 4.3166 4.3654 Frc consts -- 0.0132 0.0151 0.0161 IR Inten -- 1.2984 0.3271 0.0225 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 -0.01 -0.02 0.01 0.00 0.03 0.01 -0.01 2 12 0.02 0.00 0.06 -0.01 -0.02 -0.07 0.02 0.02 0.01 3 8 -0.02 -0.05 0.02 -0.02 0.03 -0.05 0.02 -0.01 -0.04 4 6 -0.03 0.01 -0.02 -0.02 0.01 0.00 0.05 0.00 0.02 5 7 0.02 0.01 0.03 0.06 -0.01 0.03 0.02 0.00 0.02 6 7 0.02 0.00 0.03 -0.01 -0.05 -0.01 -0.03 -0.03 -0.02 7 8 -0.04 0.02 -0.01 -0.03 0.00 -0.01 0.08 0.00 0.02 8 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.03 -0.04 0.04 -0.02 -0.03 -0.02 10 6 0.01 0.00 0.00 0.01 -0.04 0.02 -0.02 -0.03 -0.03 11 8 -0.03 -0.06 -0.05 -0.02 0.04 0.01 0.03 0.01 0.05 12 6 -0.02 -0.02 0.03 -0.02 0.02 -0.04 0.03 0.00 0.03 13 6 -0.02 -0.05 0.01 -0.02 0.07 -0.01 0.01 -0.03 -0.03 14 6 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.03 0.00 0.04 15 8 -0.01 0.06 0.12 -0.02 -0.02 -0.09 0.05 0.02 0.05 16 6 -0.04 0.02 0.00 -0.02 0.00 0.00 0.06 0.00 -0.05 17 8 -0.01 -0.04 -0.03 -0.01 -0.03 0.02 0.01 0.08 -0.06 18 6 0.01 -0.01 -0.02 -0.02 -0.02 -0.02 0.01 0.07 -0.01 19 8 0.06 0.01 0.01 -0.02 -0.04 -0.05 0.00 0.08 -0.01 20 8 -0.02 0.04 -0.07 -0.02 -0.03 0.01 0.02 0.07 -0.04 21 6 -0.06 -0.03 0.03 -0.02 -0.02 -0.01 0.02 0.04 0.02 22 6 -0.04 -0.03 -0.04 -0.02 -0.03 0.00 0.02 0.07 -0.01 23 6 -0.01 0.01 -0.05 -0.01 -0.02 0.00 0.00 0.07 -0.04 24 8 -0.10 -0.09 0.14 -0.01 0.00 -0.04 0.02 0.01 0.08 25 6 0.02 -0.04 -0.10 -0.03 -0.04 0.00 0.05 0.11 0.00 26 6 -0.02 -0.03 -0.07 0.02 -0.02 0.01 -0.05 0.07 -0.04 27 6 -0.01 -0.05 0.01 -0.02 0.20 -0.02 -0.03 -0.08 -0.01 28 6 0.00 0.09 -0.05 -0.03 -0.03 0.01 0.01 -0.02 0.05 29 6 0.01 0.01 0.02 0.06 0.01 0.02 0.02 0.00 0.01 30 6 0.02 0.00 0.02 -0.02 -0.04 0.00 -0.05 -0.02 -0.01 31 6 0.03 0.02 0.00 0.08 0.04 0.00 0.03 -0.01 0.00 32 6 0.02 0.01 0.00 0.08 0.03 -0.01 0.03 -0.03 -0.01 33 6 0.01 -0.01 0.00 0.07 0.01 0.00 0.01 -0.05 0.00 34 6 0.00 0.00 0.01 0.06 0.01 0.01 0.00 -0.04 0.01 35 6 0.00 0.01 0.02 0.06 0.01 0.02 0.01 -0.01 0.01 36 6 0.05 0.08 -0.02 0.11 0.09 -0.02 0.06 0.01 0.00 37 6 0.00 0.03 0.01 0.06 0.01 0.02 0.01 0.01 0.01 38 6 0.03 -0.01 0.01 -0.03 -0.04 0.01 -0.08 0.00 0.01 39 6 0.04 -0.02 0.00 -0.02 -0.04 0.01 -0.10 0.03 0.03 40 6 0.04 -0.03 0.00 -0.01 -0.05 0.01 -0.11 0.05 0.04 41 6 0.03 -0.02 0.00 -0.02 -0.04 0.01 -0.07 0.03 0.01 42 6 0.02 -0.01 0.01 -0.02 -0.03 0.01 -0.04 -0.01 -0.01 43 6 0.04 0.00 0.01 -0.07 -0.01 0.02 -0.09 -0.04 -0.01 44 6 0.00 0.01 0.02 -0.05 -0.02 0.02 -0.02 -0.05 -0.02 45 6 -0.07 0.15 0.00 0.02 0.13 -0.01 0.03 0.02 0.01 46 6 0.12 0.00 -0.01 0.17 0.02 -0.02 0.09 -0.03 -0.01 47 6 -0.06 0.03 0.03 0.08 0.01 0.01 -0.08 -0.01 0.07 48 6 0.04 0.01 0.01 0.07 0.02 0.02 0.09 -0.07 -0.03 49 6 -0.02 0.04 0.04 -0.08 0.00 0.04 0.03 -0.10 -0.07 50 6 -0.02 0.02 -0.01 -0.08 -0.02 0.00 -0.03 -0.07 0.05 51 6 0.13 0.01 0.01 -0.11 0.00 0.00 -0.12 -0.07 0.03 52 6 0.00 -0.08 -0.02 -0.07 0.00 0.09 -0.09 -0.03 -0.01 53 6 -0.02 -0.01 -0.06 0.01 0.00 0.04 -0.03 -0.01 -0.02 54 6 -0.01 -0.02 -0.04 0.02 -0.03 0.02 -0.03 -0.03 -0.05 55 1 -0.01 -0.01 -0.03 0.03 -0.04 0.05 -0.02 -0.03 -0.03 56 1 -0.01 -0.05 0.00 -0.02 0.06 0.08 0.01 -0.02 -0.07 57 1 -0.06 0.01 0.04 0.00 0.01 -0.03 0.03 -0.01 0.03 58 1 -0.04 0.04 -0.01 -0.03 -0.02 0.01 0.09 -0.01 -0.04 59 1 -0.03 0.03 0.03 -0.03 -0.01 -0.01 0.07 0.00 -0.06 60 1 -0.03 0.01 0.00 -0.02 0.00 0.01 0.04 0.01 -0.07 61 1 -0.10 -0.01 -0.08 -0.01 -0.02 0.00 0.01 0.05 -0.02 62 1 0.01 0.03 -0.03 -0.02 -0.03 0.01 0.01 0.07 -0.06 63 1 -0.01 -0.04 -0.11 -0.03 -0.03 -0.01 0.06 0.09 0.03 64 1 0.04 -0.05 -0.17 -0.03 -0.04 0.01 0.05 0.12 -0.03 65 1 0.09 -0.05 -0.06 -0.04 -0.04 -0.01 0.07 0.12 0.01 66 1 -0.05 0.00 -0.09 0.03 -0.03 0.03 -0.07 0.10 -0.06 67 1 -0.03 -0.07 -0.09 0.03 0.01 0.00 -0.07 0.05 -0.02 68 1 0.01 -0.04 -0.04 0.01 -0.02 0.01 -0.04 0.08 -0.05 69 1 -0.02 -0.07 0.01 -0.02 0.23 0.02 -0.04 -0.08 -0.01 70 1 0.02 -0.05 0.00 -0.03 0.21 -0.12 -0.04 -0.08 0.02 71 1 -0.02 -0.03 0.01 -0.02 0.24 0.01 -0.05 -0.10 -0.05 72 1 -0.02 0.17 -0.03 -0.03 -0.04 -0.01 0.00 -0.02 0.02 73 1 0.05 0.09 -0.12 -0.02 -0.03 0.04 0.02 -0.02 0.06 74 1 -0.02 0.09 -0.03 -0.03 -0.05 0.00 0.00 -0.04 0.06 75 1 0.03 0.01 -0.02 0.08 0.05 -0.02 0.03 -0.03 -0.01 76 1 0.00 -0.02 -0.01 0.07 0.01 -0.01 0.01 -0.07 -0.01 77 1 -0.01 0.00 0.00 0.05 0.00 0.01 -0.01 -0.05 0.01 78 1 0.11 0.16 -0.05 0.15 0.15 -0.04 0.08 0.03 0.00 79 1 0.00 0.07 0.01 0.06 0.00 0.01 0.02 0.08 -0.02 80 1 0.04 -0.02 -0.01 -0.03 -0.04 0.02 -0.12 0.05 0.04 81 1 0.04 -0.04 -0.01 -0.01 -0.06 0.01 -0.13 0.09 0.05 82 1 0.02 -0.03 0.00 -0.02 -0.04 0.01 -0.07 0.05 0.02 83 1 0.00 0.04 0.03 -0.07 -0.02 0.01 -0.08 -0.05 -0.04 84 1 0.00 0.01 0.04 -0.04 -0.02 0.04 -0.03 -0.01 -0.05 85 1 -0.08 0.20 -0.03 0.01 0.17 -0.03 0.05 0.04 0.01 86 1 -0.09 0.19 -0.01 0.01 0.17 -0.04 0.02 0.04 0.02 87 1 -0.13 0.10 0.06 -0.02 0.10 0.04 0.02 0.00 0.01 88 1 0.14 0.06 -0.04 0.19 0.08 -0.04 0.11 -0.01 -0.01 89 1 0.05 -0.07 0.04 0.12 -0.04 0.02 0.07 -0.06 0.00 90 1 0.21 -0.06 -0.02 0.24 -0.02 -0.03 0.12 -0.05 -0.01 91 1 -0.05 0.05 0.02 0.08 0.01 0.00 -0.07 0.01 0.06 92 1 -0.06 0.00 0.04 0.08 0.02 0.01 -0.09 -0.08 0.10 93 1 -0.09 0.05 0.03 0.07 0.00 0.00 -0.13 0.05 0.09 94 1 0.02 0.04 0.01 0.07 0.02 0.02 0.08 -0.04 -0.02 95 1 0.10 0.01 0.00 0.06 0.02 0.03 0.18 -0.06 -0.07 96 1 0.02 -0.05 0.00 0.07 0.02 0.03 0.07 -0.18 -0.01 97 1 -0.04 0.06 0.06 -0.09 0.00 0.05 0.06 -0.14 -0.09 98 1 -0.04 0.04 0.02 -0.09 0.02 0.02 0.06 -0.12 -0.03 99 1 0.00 0.04 0.07 -0.08 -0.01 0.06 0.00 -0.09 -0.12 100 1 -0.04 0.04 0.00 -0.11 -0.01 0.02 0.01 -0.08 0.02 101 1 0.00 0.01 -0.02 -0.05 -0.02 0.00 -0.10 -0.05 0.07 102 1 -0.03 0.03 -0.04 -0.09 -0.02 -0.04 0.00 -0.12 0.11 103 1 0.10 0.01 0.01 -0.13 0.02 0.01 -0.13 -0.11 0.01 104 1 0.16 0.09 0.01 -0.12 -0.02 -0.03 -0.12 -0.07 0.02 105 1 0.18 -0.05 0.00 -0.12 0.01 0.01 -0.12 -0.06 0.07 106 1 0.00 -0.06 -0.01 -0.11 0.01 0.09 -0.10 -0.06 -0.03 107 1 0.04 -0.13 -0.06 -0.08 0.01 0.11 -0.09 -0.02 0.02 108 1 -0.07 -0.10 -0.01 -0.03 -0.01 0.10 -0.07 -0.01 -0.03 109 1 0.06 -0.06 -0.17 0.06 -0.04 -0.02 0.02 -0.04 -0.08 110 1 0.01 0.01 0.03 0.02 0.02 0.13 -0.02 0.00 0.03 111 1 -0.15 0.00 -0.11 -0.07 0.04 0.00 -0.10 0.01 -0.05 112 1 0.02 0.00 0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.02 113 1 -0.03 -0.11 -0.05 0.04 0.00 0.01 -0.03 -0.06 -0.05 114 1 -0.03 0.03 -0.12 0.02 -0.04 0.04 -0.03 -0.01 -0.08 19 20 21 ?A ?A ?A Frequencies -- 87.8912 89.3768 91.0047 Red. masses -- 3.2908 3.2618 3.2963 Frc consts -- 0.0150 0.0154 0.0161 IR Inten -- 0.1809 0.2251 0.8067 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.00 -0.05 0.01 -0.01 -0.05 0.02 0.01 2 12 -0.01 -0.01 -0.01 0.01 0.00 0.03 0.00 0.01 -0.04 3 8 0.00 -0.04 -0.01 -0.03 0.01 0.05 -0.04 0.04 0.01 4 6 0.02 0.01 0.02 -0.04 0.00 0.00 -0.04 0.01 0.01 5 7 -0.01 0.01 0.03 0.02 -0.02 -0.01 -0.01 0.03 -0.03 6 7 0.00 0.02 -0.04 0.00 0.00 -0.01 0.01 0.02 -0.03 7 8 0.05 0.00 0.02 -0.04 0.00 0.00 -0.04 -0.01 0.00 8 6 0.00 0.02 0.00 0.01 -0.03 -0.07 0.01 0.04 0.04 9 6 0.00 0.03 -0.02 0.00 -0.03 -0.10 0.02 0.05 0.08 10 6 0.00 0.03 -0.03 0.00 -0.01 -0.06 0.02 0.03 0.04 11 8 0.01 0.02 0.05 -0.04 -0.01 0.01 -0.04 0.06 0.05 12 6 0.01 0.00 0.02 -0.03 0.00 0.03 -0.04 0.04 0.01 13 6 0.00 -0.04 -0.01 -0.03 0.01 0.05 -0.04 0.05 0.02 14 6 0.01 0.01 0.04 -0.05 0.01 0.01 -0.04 0.01 0.02 15 8 0.00 0.00 0.03 -0.03 0.01 0.05 -0.04 0.01 -0.03 16 6 0.03 -0.01 -0.04 -0.04 0.01 -0.01 -0.04 -0.02 -0.01 17 8 -0.01 -0.04 -0.02 0.01 0.01 0.07 0.00 -0.02 0.04 18 6 -0.02 -0.04 0.00 0.00 0.01 0.03 0.00 -0.01 -0.01 19 8 -0.03 -0.04 0.01 0.02 0.01 0.02 0.02 -0.02 -0.03 20 8 -0.01 -0.06 0.00 0.01 0.02 0.00 0.00 0.01 -0.03 21 6 0.00 -0.04 -0.02 0.01 0.02 0.02 -0.01 -0.01 0.00 22 6 -0.01 -0.05 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 23 6 -0.01 -0.05 0.00 0.00 0.02 0.01 -0.01 0.00 -0.02 24 8 0.01 -0.03 -0.04 0.01 0.01 0.03 -0.01 -0.02 0.02 25 6 -0.04 -0.03 0.05 0.05 -0.01 -0.05 0.01 -0.04 -0.04 26 6 -0.01 -0.05 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.03 27 6 -0.01 -0.06 0.00 0.01 0.00 0.04 -0.02 0.04 0.02 28 6 -0.01 0.01 0.04 -0.05 0.04 0.00 -0.08 -0.05 0.04 29 6 -0.01 0.00 0.03 0.02 -0.02 0.00 0.00 0.02 -0.02 30 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.02 0.01 -0.02 31 6 -0.01 0.02 0.02 0.02 -0.02 0.00 -0.01 0.02 -0.02 32 6 -0.01 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.02 -0.01 33 6 -0.03 -0.05 0.03 0.03 0.00 0.00 0.00 0.01 -0.01 34 6 -0.04 -0.05 0.04 0.03 0.00 -0.01 0.00 0.00 -0.01 35 6 -0.03 -0.02 0.04 0.03 -0.01 0.00 0.00 0.01 -0.01 36 6 0.00 0.07 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 37 6 -0.04 0.02 0.04 0.03 -0.01 -0.01 0.00 -0.01 -0.01 38 6 0.01 0.01 -0.03 -0.02 0.01 0.01 0.02 -0.01 -0.01 39 6 0.02 -0.01 -0.02 -0.03 0.03 0.02 0.03 -0.01 0.01 40 6 0.05 -0.01 -0.02 -0.02 0.02 0.01 0.04 0.01 0.02 41 6 0.06 -0.01 -0.03 0.00 0.00 0.00 0.05 0.02 0.00 42 6 0.04 0.01 -0.04 0.01 -0.01 0.00 0.04 0.02 -0.02 43 6 0.00 0.02 -0.02 -0.02 0.00 0.00 0.01 -0.03 -0.02 44 6 0.06 0.02 -0.06 0.03 -0.04 -0.01 0.06 0.01 -0.03 45 6 -0.07 0.13 0.02 -0.01 0.01 0.00 -0.01 -0.02 -0.03 46 6 0.04 0.04 -0.01 0.02 -0.02 -0.01 -0.02 0.00 0.01 47 6 -0.09 0.03 0.00 0.16 0.02 -0.14 -0.01 -0.03 0.04 48 6 -0.03 0.04 0.06 -0.08 0.14 0.06 0.03 -0.07 -0.04 49 6 0.13 0.00 -0.09 0.08 -0.10 -0.06 0.17 -0.06 -0.10 50 6 0.01 -0.01 -0.01 0.01 -0.08 0.06 -0.01 -0.05 0.09 51 6 -0.11 0.01 -0.03 -0.03 -0.01 0.02 0.08 -0.04 0.00 52 6 0.04 0.11 0.03 -0.02 0.01 0.00 -0.02 -0.10 -0.05 53 6 0.01 0.00 -0.01 0.01 -0.04 -0.08 0.02 0.06 0.08 54 6 0.01 0.04 0.00 0.01 0.01 -0.06 0.01 0.00 0.06 55 1 0.01 0.03 -0.02 -0.01 -0.04 -0.13 0.04 0.06 0.13 56 1 0.02 -0.03 -0.03 -0.03 0.01 0.05 -0.03 0.05 0.02 57 1 0.02 0.01 0.03 -0.05 0.01 0.03 -0.02 0.01 -0.02 58 1 0.06 -0.03 -0.03 -0.04 0.02 -0.01 -0.04 -0.06 0.02 59 1 0.03 -0.01 -0.06 -0.04 0.01 -0.01 -0.04 -0.03 -0.06 60 1 0.02 0.00 -0.05 -0.05 0.01 -0.02 -0.05 0.01 0.00 61 1 0.02 -0.07 0.03 -0.01 0.07 -0.01 -0.02 0.02 -0.02 62 1 -0.02 -0.06 0.00 0.00 0.02 0.01 -0.01 0.00 -0.02 63 1 -0.04 -0.04 0.06 0.05 0.01 -0.08 0.00 -0.03 -0.06 64 1 -0.04 -0.04 0.07 0.05 0.00 -0.06 0.01 -0.04 -0.05 65 1 -0.07 -0.01 0.03 0.06 -0.05 -0.03 0.02 -0.06 -0.03 66 1 0.00 -0.06 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.03 67 1 -0.01 -0.04 0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 68 1 -0.02 -0.05 -0.01 0.01 -0.01 0.02 0.00 -0.02 -0.02 69 1 0.01 -0.05 -0.02 0.02 0.02 0.01 0.02 0.10 -0.02 70 1 -0.04 -0.07 0.02 0.00 0.00 0.05 -0.08 0.04 0.03 71 1 0.01 -0.10 -0.01 0.03 -0.01 0.06 0.03 -0.02 0.03 72 1 0.00 -0.02 0.03 -0.07 0.08 -0.01 -0.09 -0.07 0.00 73 1 -0.03 0.01 0.05 -0.01 0.04 -0.02 -0.07 -0.05 0.09 74 1 0.00 0.02 0.04 -0.08 0.02 0.02 -0.10 -0.08 0.05 75 1 -0.01 0.00 0.01 0.02 -0.01 0.00 -0.01 0.02 -0.01 76 1 -0.04 -0.07 0.04 0.03 0.01 0.00 0.00 0.01 0.00 77 1 -0.04 -0.07 0.05 0.04 0.01 -0.01 0.00 -0.01 0.00 78 1 0.04 0.11 -0.04 0.02 0.00 -0.02 -0.01 0.00 0.00 79 1 -0.03 0.04 0.05 0.01 -0.13 0.04 0.01 0.02 -0.03 80 1 0.02 -0.01 -0.01 -0.04 0.04 0.02 0.02 -0.02 0.02 81 1 0.07 -0.02 -0.01 -0.03 0.03 0.02 0.04 0.01 0.03 82 1 0.08 -0.02 -0.03 0.01 0.00 0.00 0.06 0.03 0.01 83 1 0.04 -0.04 -0.04 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 84 1 0.03 0.08 -0.09 0.01 0.00 -0.03 0.02 0.11 -0.07 85 1 -0.10 0.18 -0.01 -0.01 0.02 -0.01 -0.01 -0.03 -0.02 86 1 -0.07 0.13 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.04 87 1 -0.10 0.12 0.09 -0.02 0.00 0.01 0.00 -0.02 -0.04 88 1 0.05 0.09 -0.04 0.02 0.00 -0.02 -0.02 -0.02 0.02 89 1 0.00 0.01 0.02 0.01 -0.03 0.01 -0.01 0.00 0.00 90 1 0.09 0.00 -0.03 0.04 -0.03 -0.01 -0.02 0.01 0.02 91 1 -0.10 0.07 0.01 0.16 0.01 -0.13 -0.01 -0.05 0.04 92 1 -0.10 0.01 -0.02 0.18 0.13 -0.18 -0.02 -0.05 0.07 93 1 -0.09 0.02 -0.01 0.23 -0.08 -0.18 -0.03 0.01 0.06 94 1 -0.04 0.09 0.06 -0.06 0.11 0.05 0.03 -0.08 -0.04 95 1 0.01 0.04 0.08 -0.21 0.12 0.15 0.05 -0.06 -0.08 96 1 -0.04 0.02 0.04 -0.04 0.30 0.04 0.03 -0.11 -0.03 97 1 0.16 0.00 -0.12 0.11 -0.14 -0.08 0.23 -0.10 -0.15 98 1 0.17 -0.03 -0.04 0.11 -0.12 -0.02 0.23 -0.11 -0.03 99 1 0.13 0.01 -0.12 0.05 -0.09 -0.12 0.15 -0.04 -0.19 100 1 0.03 0.01 -0.04 0.06 -0.07 0.02 0.01 -0.06 0.08 101 1 -0.07 0.01 0.00 -0.08 -0.05 0.08 -0.11 0.01 0.14 102 1 0.03 -0.07 0.04 0.04 -0.13 0.14 0.01 -0.15 0.15 103 1 -0.07 0.02 -0.03 -0.03 -0.03 0.01 0.05 -0.06 -0.01 104 1 -0.15 -0.08 -0.04 -0.04 -0.02 0.03 0.11 0.02 0.00 105 1 -0.18 0.08 -0.04 -0.04 -0.01 0.03 0.12 -0.09 0.02 106 1 0.03 0.09 0.01 -0.02 -0.01 -0.01 -0.03 -0.11 -0.05 107 1 -0.01 0.18 0.08 -0.02 0.02 0.02 0.01 -0.14 -0.05 108 1 0.14 0.14 0.02 0.00 0.03 -0.02 -0.06 -0.10 -0.06 109 1 0.06 -0.04 -0.06 -0.07 0.06 0.00 0.05 0.00 0.06 110 1 0.04 0.03 0.04 -0.03 -0.08 -0.21 0.04 0.08 0.16 111 1 -0.06 0.01 -0.04 0.13 -0.10 -0.02 -0.02 0.11 0.06 112 1 -0.07 -0.04 -0.18 -0.01 0.00 -0.10 0.10 0.05 0.23 113 1 0.11 0.26 0.01 0.04 0.06 -0.05 -0.10 -0.19 0.06 114 1 0.01 -0.08 0.20 0.02 -0.02 -0.01 0.01 0.11 -0.12 22 23 24 ?A ?A ?A Frequencies -- 99.4239 107.0457 109.6380 Red. masses -- 3.0319 4.4049 4.3909 Frc consts -- 0.0177 0.0297 0.0311 IR Inten -- 0.2324 1.9992 0.3868 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.01 2 12 -0.01 -0.02 0.00 0.00 -0.01 0.02 0.01 0.03 0.02 3 8 0.00 -0.03 0.00 0.02 0.02 0.05 0.00 0.03 0.02 4 6 0.02 0.01 0.00 0.01 -0.01 -0.02 -0.02 0.00 -0.01 5 7 0.00 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 0.01 -0.05 6 7 0.00 0.00 0.00 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 7 8 0.03 0.01 0.00 0.00 0.01 -0.01 -0.02 0.01 0.00 8 6 0.02 -0.01 0.05 0.00 0.00 0.04 0.02 0.03 0.05 9 6 0.04 0.01 0.10 0.01 0.01 0.06 0.02 0.02 0.09 10 6 0.02 0.01 0.06 0.00 0.00 0.01 0.00 0.01 0.03 11 8 0.01 -0.01 -0.01 0.01 -0.04 -0.05 -0.02 -0.02 -0.02 12 6 0.00 -0.03 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.03 13 6 0.00 -0.04 -0.01 0.03 0.03 0.06 -0.01 0.00 0.01 14 6 0.01 0.02 0.01 0.01 0.00 -0.02 -0.02 0.02 0.01 15 8 0.00 -0.02 0.00 0.02 0.02 0.04 0.01 0.05 0.08 16 6 0.02 0.00 -0.03 0.00 0.02 0.02 -0.02 0.02 -0.01 17 8 -0.01 0.01 -0.02 0.06 -0.08 0.15 -0.01 0.06 -0.05 18 6 -0.03 -0.02 0.00 0.07 -0.03 0.01 0.00 0.06 0.00 19 8 -0.06 -0.01 0.02 0.14 -0.06 -0.02 -0.01 0.07 0.01 20 8 0.00 -0.08 0.06 0.05 0.06 -0.08 -0.02 0.09 0.01 21 6 0.03 -0.02 -0.02 0.02 0.00 0.01 -0.04 0.07 0.03 22 6 0.02 0.01 -0.03 0.03 -0.04 0.00 -0.03 0.04 0.04 23 6 -0.02 -0.04 0.02 0.03 0.03 -0.05 0.02 0.05 0.04 24 8 0.05 0.00 -0.06 0.00 -0.03 0.06 -0.06 0.07 0.04 25 6 0.05 0.02 -0.04 0.05 -0.14 -0.10 -0.06 0.09 0.10 26 6 -0.02 0.02 0.04 -0.02 0.00 -0.07 0.07 0.00 0.02 27 6 0.01 -0.04 -0.01 0.08 0.11 0.04 -0.01 -0.04 0.02 28 6 0.03 0.09 -0.01 0.04 0.09 -0.06 -0.02 0.10 -0.03 29 6 -0.01 -0.04 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 -0.04 30 6 -0.02 0.02 0.00 -0.03 0.00 -0.03 0.01 -0.03 -0.02 31 6 -0.01 -0.02 -0.01 -0.03 -0.03 0.00 -0.01 -0.02 -0.03 32 6 -0.01 -0.03 0.01 -0.03 -0.03 0.00 -0.02 -0.04 0.00 33 6 0.00 -0.05 0.02 -0.02 -0.02 0.01 0.00 -0.08 0.02 34 6 0.01 -0.07 0.02 -0.02 -0.03 0.00 0.01 -0.09 0.01 35 6 0.00 -0.06 0.00 -0.02 -0.02 -0.01 0.01 -0.06 -0.02 36 6 -0.02 0.03 -0.03 -0.04 -0.04 0.00 -0.02 -0.01 -0.04 37 6 0.02 -0.03 -0.02 -0.01 -0.02 -0.02 0.04 -0.06 -0.05 38 6 -0.02 0.02 0.00 -0.06 0.02 -0.01 0.01 -0.05 -0.02 39 6 -0.04 0.04 0.01 -0.07 0.03 0.01 0.05 -0.09 -0.03 40 6 -0.06 0.07 0.02 -0.05 0.04 0.01 0.08 -0.13 -0.04 41 6 -0.06 0.08 0.02 -0.03 0.03 0.00 0.07 -0.11 -0.04 42 6 -0.04 0.05 0.01 -0.03 0.02 -0.02 0.03 -0.06 -0.03 43 6 -0.01 -0.01 -0.01 -0.07 0.02 -0.01 -0.02 -0.04 -0.02 44 6 -0.02 0.04 0.00 -0.01 0.02 -0.04 0.01 -0.03 -0.03 45 6 -0.06 0.07 0.00 -0.01 -0.04 0.00 -0.03 -0.01 -0.03 46 6 -0.01 0.03 -0.05 -0.06 -0.01 -0.01 -0.02 -0.02 -0.04 47 6 0.05 -0.01 -0.10 -0.03 -0.02 -0.01 0.08 -0.05 -0.09 48 6 0.02 0.05 0.04 0.03 -0.04 -0.02 0.06 -0.01 -0.01 49 6 -0.02 0.03 -0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 50 6 0.01 0.04 0.01 0.00 0.03 -0.05 -0.01 -0.02 -0.07 51 6 0.04 -0.01 0.00 -0.15 0.00 0.00 -0.07 -0.04 -0.02 52 6 -0.03 -0.05 -0.05 -0.03 0.10 0.02 -0.01 -0.01 0.03 53 6 0.03 -0.01 0.06 0.02 0.01 0.09 0.03 0.06 0.14 54 6 0.02 0.01 0.05 0.01 0.02 0.03 0.00 0.00 0.01 55 1 0.07 0.03 0.15 0.03 0.02 0.10 0.04 0.03 0.14 56 1 0.00 -0.03 -0.02 0.02 0.02 0.11 -0.02 0.01 -0.02 57 1 0.00 0.03 0.06 -0.01 0.01 0.04 -0.03 0.02 0.06 58 1 0.04 -0.01 -0.03 -0.01 0.09 -0.02 -0.01 0.06 -0.03 59 1 0.02 -0.01 -0.03 -0.01 0.04 0.09 -0.02 0.03 0.03 60 1 0.02 -0.01 -0.04 0.01 -0.02 0.01 -0.02 -0.01 -0.03 61 1 0.02 0.03 -0.04 0.01 0.04 -0.02 -0.02 -0.02 0.06 62 1 -0.03 -0.05 -0.01 0.06 0.06 -0.06 0.01 0.05 0.09 63 1 0.08 0.02 -0.05 0.01 -0.10 -0.17 -0.07 0.07 0.14 64 1 0.04 0.05 -0.04 0.06 -0.17 -0.11 -0.06 0.08 0.10 65 1 0.05 0.00 -0.04 0.08 -0.19 -0.07 -0.07 0.13 0.09 66 1 -0.03 0.02 0.07 -0.03 0.01 -0.11 0.09 -0.01 0.02 67 1 -0.03 0.02 0.06 -0.03 -0.03 -0.07 0.09 0.01 -0.01 68 1 -0.01 0.04 0.01 -0.02 -0.02 -0.05 0.08 -0.02 0.05 69 1 -0.01 -0.07 -0.01 0.08 0.11 0.03 -0.02 -0.07 0.01 70 1 0.04 -0.04 -0.01 0.09 0.12 -0.02 0.00 -0.05 0.05 71 1 -0.01 -0.02 -0.01 0.09 0.14 0.09 -0.02 -0.05 0.00 72 1 0.04 0.11 0.02 0.06 0.11 -0.01 -0.01 0.12 0.00 73 1 0.02 0.09 -0.06 0.01 0.09 -0.13 -0.03 0.10 -0.09 74 1 0.05 0.13 -0.01 0.06 0.16 -0.05 0.00 0.15 -0.01 75 1 -0.02 -0.01 0.01 -0.03 -0.03 0.01 -0.03 -0.04 0.01 76 1 0.00 -0.05 0.04 -0.02 -0.02 0.01 0.00 -0.10 0.04 77 1 0.01 -0.08 0.03 -0.01 -0.02 0.00 0.01 -0.12 0.02 78 1 -0.01 0.04 -0.06 -0.05 -0.05 0.01 -0.01 -0.01 -0.04 79 1 0.01 -0.07 -0.01 -0.01 0.01 -0.03 0.02 -0.09 -0.07 80 1 -0.04 0.04 0.01 -0.08 0.04 0.02 0.06 -0.11 -0.03 81 1 -0.08 0.10 0.03 -0.06 0.05 0.02 0.12 -0.17 -0.05 82 1 -0.08 0.10 0.02 -0.02 0.04 0.00 0.09 -0.13 -0.04 83 1 -0.03 0.02 0.00 -0.03 -0.03 -0.03 0.00 -0.06 -0.04 84 1 -0.03 0.03 -0.02 -0.02 0.02 -0.05 0.02 -0.03 -0.01 85 1 -0.09 0.12 -0.03 0.01 -0.05 0.01 -0.02 0.00 -0.03 86 1 -0.05 0.06 -0.01 -0.01 -0.04 0.02 -0.04 0.00 -0.03 87 1 -0.07 0.08 0.06 0.00 -0.04 -0.01 -0.04 -0.02 -0.04 88 1 -0.02 0.08 -0.08 -0.06 -0.02 0.00 -0.02 -0.01 -0.04 89 1 -0.03 0.03 -0.02 -0.04 0.01 -0.02 -0.03 -0.02 -0.02 90 1 0.01 0.00 -0.08 -0.08 0.00 -0.01 -0.01 -0.03 -0.04 91 1 0.07 0.02 -0.13 -0.02 -0.01 -0.02 0.11 -0.05 -0.12 92 1 0.06 0.02 -0.11 -0.03 -0.04 0.01 0.10 -0.02 -0.07 93 1 0.05 -0.06 -0.14 -0.06 -0.01 0.00 0.06 -0.08 -0.12 94 1 0.03 0.08 0.01 0.04 -0.02 -0.03 0.09 -0.02 -0.05 95 1 -0.01 0.04 0.10 0.07 -0.04 -0.03 0.01 -0.02 0.02 96 1 0.03 0.10 0.03 0.03 -0.07 -0.01 0.09 0.03 0.02 97 1 -0.01 0.02 -0.02 0.00 0.04 -0.04 -0.02 0.03 0.01 98 1 -0.01 0.03 0.00 0.01 0.04 -0.03 -0.02 0.01 -0.02 99 1 -0.02 0.03 -0.03 0.00 0.03 -0.03 0.01 0.00 0.03 100 1 0.01 0.01 0.03 0.00 0.03 -0.05 -0.05 -0.01 -0.04 101 1 0.03 0.05 0.03 0.01 0.03 -0.05 0.02 -0.03 -0.08 102 1 0.00 0.06 0.01 0.00 0.04 -0.05 -0.03 -0.02 -0.11 103 1 0.02 -0.03 0.00 -0.11 -0.01 0.00 -0.06 -0.04 -0.02 104 1 0.06 0.03 0.01 -0.18 -0.07 0.01 -0.09 -0.08 -0.04 105 1 0.07 -0.05 0.02 -0.20 0.06 0.01 -0.10 -0.02 -0.02 106 1 -0.02 -0.05 -0.04 -0.03 0.07 0.01 -0.05 -0.04 0.01 107 1 -0.01 -0.09 -0.08 -0.07 0.15 0.07 -0.03 0.01 0.09 108 1 -0.09 -0.07 -0.05 0.05 0.13 0.01 0.05 0.01 0.02 109 1 0.15 -0.16 -0.07 0.07 -0.08 0.05 0.07 -0.04 0.11 110 1 0.10 0.05 0.25 0.06 0.05 0.20 0.07 0.09 0.26 111 1 -0.15 0.06 -0.03 -0.06 0.07 0.04 -0.03 0.15 0.09 112 1 0.12 0.11 0.29 -0.03 -0.01 -0.05 -0.04 -0.03 -0.07 113 1 -0.11 -0.27 0.04 0.05 0.12 0.04 0.05 0.07 0.00 114 1 0.03 0.16 -0.21 0.02 -0.04 0.13 -0.03 -0.04 0.08 25 26 27 ?A ?A ?A Frequencies -- 111.8400 116.4858 122.0872 Red. masses -- 1.7581 2.1901 1.1728 Frc consts -- 0.0130 0.0175 0.0103 IR Inten -- 1.4254 1.1100 0.7245 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 2 12 0.01 0.00 0.02 0.02 0.00 0.01 0.00 0.00 -0.01 3 8 0.00 -0.01 0.02 0.01 -0.02 0.02 0.00 0.01 -0.01 4 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.01 5 7 0.01 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 6 7 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 8 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 -0.06 -0.02 8 6 0.00 0.00 0.02 0.00 0.02 0.01 0.00 0.00 -0.01 9 6 0.01 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.01 10 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 11 8 0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 0.01 0.02 12 6 0.00 -0.01 0.02 0.01 0.00 0.04 0.00 0.01 0.00 13 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.01 0.00 14 6 -0.01 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.01 15 8 0.01 0.01 0.04 0.02 0.05 0.09 0.00 0.00 0.00 16 6 -0.01 0.00 0.02 -0.01 0.02 0.02 0.00 0.05 0.02 17 8 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 18 6 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 20 8 0.00 0.00 0.01 0.00 -0.05 0.03 0.00 -0.01 0.01 21 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.02 -0.01 -0.03 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 26 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.01 0.00 27 6 -0.01 -0.07 0.02 -0.01 -0.10 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.09 0.02 -0.01 -0.07 0.00 -0.02 0.03 0.00 29 6 0.01 0.01 -0.01 0.01 0.03 -0.03 0.00 0.00 0.00 30 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 31 6 0.01 0.01 -0.01 0.01 0.05 -0.04 0.00 0.00 0.00 32 6 0.01 0.04 -0.02 0.01 0.06 -0.04 0.00 0.00 0.00 33 6 0.02 0.08 -0.03 0.01 0.05 -0.04 0.00 0.00 0.00 34 6 0.02 0.09 -0.04 0.01 0.04 -0.03 0.00 0.00 0.00 35 6 0.01 0.05 -0.02 0.01 0.03 -0.03 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.04 -0.03 0.00 0.00 0.00 37 6 0.01 0.01 -0.01 0.02 0.01 -0.03 0.00 0.00 0.01 38 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 39 6 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 40 6 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 41 6 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 43 6 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 45 6 0.01 -0.01 -0.01 -0.04 0.04 -0.05 0.01 0.00 0.00 46 6 -0.01 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 47 6 0.07 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.01 48 6 -0.04 0.01 -0.03 0.02 -0.01 -0.05 -0.01 0.00 0.00 49 6 0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 50 6 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.01 51 6 -0.04 0.00 -0.01 -0.04 0.01 -0.01 0.01 0.00 0.00 52 6 -0.01 0.02 0.01 -0.01 0.02 0.01 0.00 -0.01 0.00 53 6 -0.02 -0.01 -0.04 0.01 0.06 0.10 0.00 0.00 -0.02 54 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 55 1 0.02 0.01 0.06 0.00 0.00 0.04 0.00 0.00 -0.01 56 1 0.00 -0.02 -0.02 0.01 -0.03 -0.04 0.00 0.01 0.00 57 1 -0.01 -0.04 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.03 58 1 -0.02 0.02 0.01 0.00 0.08 -0.02 0.21 0.51 -0.24 59 1 -0.01 0.01 0.04 -0.02 0.03 0.10 -0.23 0.14 0.53 60 1 -0.01 0.00 0.01 0.00 -0.04 0.00 0.02 -0.43 -0.20 61 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 62 1 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 64 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 65 1 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 66 1 -0.01 0.00 0.01 -0.02 0.02 0.04 0.01 0.00 0.01 67 1 0.00 -0.01 0.01 -0.01 0.00 0.02 0.01 0.01 0.00 68 1 0.01 0.00 0.01 0.01 0.02 0.01 0.01 0.01 0.00 69 1 -0.02 -0.09 0.01 -0.02 -0.13 0.02 -0.02 0.01 0.01 70 1 0.00 -0.08 0.05 0.01 -0.11 0.07 -0.03 0.01 0.00 71 1 -0.02 -0.09 0.00 -0.03 -0.10 0.00 -0.02 0.00 -0.01 72 1 -0.05 -0.06 -0.03 -0.03 -0.05 -0.02 0.01 -0.03 0.02 73 1 0.05 -0.09 0.06 0.02 -0.07 0.03 -0.10 0.03 -0.03 74 1 -0.06 -0.17 0.02 -0.03 -0.11 0.01 0.02 0.11 -0.01 75 1 0.01 0.03 -0.01 0.01 0.06 -0.04 0.00 0.00 0.00 76 1 0.02 0.10 -0.04 0.02 0.06 -0.04 0.00 0.00 0.00 77 1 0.03 0.12 -0.05 0.02 0.04 -0.03 0.00 0.00 0.00 78 1 -0.01 -0.01 0.00 0.03 0.07 -0.03 0.00 0.00 0.01 79 1 0.00 -0.02 0.00 0.01 0.01 -0.04 0.00 0.00 0.01 80 1 -0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 81 1 0.00 -0.01 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 82 1 0.00 0.00 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 83 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 84 1 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 85 1 0.01 -0.01 0.00 -0.04 0.04 -0.05 0.01 -0.01 0.01 86 1 0.01 -0.02 0.00 -0.05 0.06 -0.06 0.01 -0.01 0.00 87 1 0.02 0.00 -0.01 -0.06 0.01 -0.05 0.01 0.00 0.00 88 1 -0.02 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 89 1 -0.01 0.02 -0.01 0.00 -0.04 0.01 0.00 0.00 0.00 90 1 -0.03 0.02 0.00 0.08 -0.01 0.01 0.00 0.00 0.01 91 1 0.07 -0.04 0.02 0.04 -0.02 -0.01 -0.01 0.00 0.01 92 1 0.08 0.04 0.01 0.03 -0.01 0.02 -0.01 0.00 0.00 93 1 0.10 0.01 0.03 0.01 0.02 0.01 0.00 0.00 0.01 94 1 -0.05 -0.04 -0.02 0.04 -0.05 -0.05 -0.01 0.00 0.01 95 1 -0.08 0.01 -0.05 -0.01 -0.01 -0.07 0.00 0.00 0.00 96 1 -0.04 0.04 -0.04 0.03 0.00 -0.02 -0.01 0.00 0.00 97 1 0.00 0.03 -0.02 -0.02 0.03 0.00 0.01 -0.01 -0.01 98 1 0.01 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 99 1 0.02 0.02 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 100 1 -0.01 0.01 -0.02 -0.02 0.01 -0.01 0.00 -0.01 0.01 101 1 0.01 0.01 -0.03 0.01 0.01 -0.02 0.00 0.00 0.02 102 1 -0.01 0.01 -0.04 -0.02 0.02 -0.04 0.00 -0.01 0.02 103 1 -0.03 0.00 -0.01 -0.04 0.01 -0.01 0.00 0.00 0.00 104 1 -0.05 -0.02 -0.01 -0.04 -0.01 -0.02 0.01 0.00 0.00 105 1 -0.05 0.02 -0.01 -0.05 0.02 -0.01 0.01 0.00 0.00 106 1 -0.02 0.02 0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 107 1 -0.02 0.03 0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 108 1 0.01 0.02 0.01 0.00 0.01 0.02 0.00 -0.01 0.00 109 1 0.27 -0.31 -0.35 -0.26 0.33 0.40 0.01 -0.02 -0.04 110 1 0.11 0.11 0.37 -0.13 -0.06 -0.27 0.00 0.00 0.00 111 1 -0.47 0.13 -0.24 0.44 -0.04 0.28 -0.03 0.00 -0.03 112 1 0.00 0.00 0.01 0.02 -0.01 0.04 0.01 0.01 0.02 113 1 0.01 0.01 0.01 -0.01 -0.03 0.02 -0.01 -0.01 0.01 114 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 28 29 30 ?A ?A ?A Frequencies -- 132.0598 134.5697 137.5136 Red. masses -- 3.8983 1.9730 1.9112 Frc consts -- 0.0401 0.0211 0.0213 IR Inten -- 0.2846 0.0750 0.1313 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.04 -0.03 -0.01 0.00 0.00 -0.03 0.03 0.02 2 12 0.01 0.01 -0.04 0.01 0.00 -0.02 0.03 -0.01 -0.02 3 8 0.01 0.05 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.02 4 6 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.04 5 7 0.00 0.04 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 6 7 0.00 -0.01 -0.03 0.01 -0.01 0.02 0.02 -0.02 -0.02 7 8 -0.03 0.03 0.00 -0.01 0.00 0.00 0.01 -0.02 0.02 8 6 -0.03 0.02 -0.05 0.00 0.02 0.02 0.01 -0.01 0.00 9 6 -0.03 0.01 -0.02 -0.02 -0.01 -0.03 0.01 -0.01 0.00 10 6 0.00 0.00 0.02 -0.02 -0.03 -0.05 0.02 -0.02 0.00 11 8 -0.02 -0.01 -0.02 -0.01 0.01 0.00 -0.02 -0.09 0.00 12 6 0.00 0.04 0.03 0.00 0.02 0.01 -0.01 -0.06 0.00 13 6 -0.02 0.03 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.01 14 6 -0.02 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.02 0.04 15 8 0.04 0.10 0.09 0.01 0.03 0.02 0.02 -0.05 0.01 16 6 -0.03 0.04 0.01 -0.01 0.01 0.01 0.00 -0.02 -0.05 17 8 0.04 -0.04 -0.04 0.00 -0.02 -0.01 0.01 0.01 -0.02 18 6 0.05 -0.02 -0.07 0.01 -0.01 -0.02 0.01 0.01 -0.02 19 8 0.08 -0.03 -0.09 0.02 -0.01 -0.02 0.01 0.01 -0.02 20 8 0.00 -0.07 0.12 0.00 -0.05 0.05 0.00 0.00 0.03 21 6 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 22 6 0.01 -0.05 -0.02 0.01 -0.02 -0.02 0.00 0.01 -0.01 23 6 0.07 0.01 0.02 0.01 0.00 0.00 0.01 0.02 0.00 24 8 -0.02 0.01 -0.06 0.01 0.00 -0.03 -0.01 0.02 -0.01 25 6 -0.01 -0.04 0.00 0.01 -0.01 -0.02 0.00 0.02 0.00 26 6 0.13 0.12 0.07 0.01 0.06 0.03 0.02 0.05 0.02 27 6 -0.08 -0.04 0.00 -0.02 -0.01 0.00 -0.01 0.07 0.00 28 6 -0.05 0.06 -0.03 -0.02 0.01 -0.01 0.05 0.04 0.02 29 6 0.00 0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 30 6 0.00 0.00 -0.02 0.02 -0.01 0.02 0.02 -0.02 -0.01 31 6 0.00 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.01 32 6 -0.01 -0.05 0.03 -0.01 0.00 0.00 -0.01 -0.03 0.01 33 6 -0.02 -0.06 0.04 -0.01 -0.02 0.00 0.00 0.01 -0.01 34 6 -0.01 -0.03 0.03 -0.01 -0.02 0.00 0.01 0.04 -0.02 35 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.02 -0.01 36 6 0.02 -0.03 0.04 -0.01 0.00 -0.01 -0.02 -0.01 0.00 37 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.02 0.02 0.00 38 6 0.01 -0.02 -0.02 0.01 0.00 0.02 0.02 -0.02 -0.01 39 6 0.01 -0.02 -0.01 -0.01 0.02 0.02 0.01 -0.01 0.00 40 6 0.00 0.01 -0.01 -0.03 0.04 0.03 0.00 0.01 0.00 41 6 -0.02 0.04 0.00 -0.03 0.03 0.03 0.00 0.02 0.00 42 6 -0.01 0.03 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 43 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 0.00 0.00 0.00 44 6 -0.01 0.02 -0.01 0.01 -0.02 0.02 0.01 0.01 -0.01 45 6 0.06 -0.04 0.04 -0.01 0.00 -0.01 -0.03 0.02 0.02 46 6 0.04 -0.04 0.03 -0.01 0.00 0.00 -0.04 0.02 -0.02 47 6 0.01 0.00 0.03 0.00 -0.01 0.00 -0.03 0.01 0.03 48 6 -0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.05 0.00 -0.02 49 6 0.00 0.00 -0.03 0.00 -0.03 0.02 0.02 0.00 -0.01 50 6 0.00 0.01 0.03 0.02 -0.02 0.02 -0.01 0.00 0.00 51 6 -0.04 0.00 -0.03 0.07 0.05 0.01 -0.01 0.01 -0.02 52 6 -0.02 0.00 0.03 0.00 -0.01 0.02 0.00 0.00 0.03 53 6 -0.07 0.01 -0.12 0.01 0.05 0.10 0.01 0.00 0.02 54 6 0.01 -0.01 0.12 -0.04 -0.03 -0.13 0.01 -0.03 0.01 55 1 -0.04 0.00 -0.02 -0.04 -0.02 -0.04 0.00 -0.01 0.01 56 1 -0.01 0.03 -0.06 0.00 0.01 -0.02 -0.06 -0.01 0.07 57 1 -0.02 0.00 0.03 0.00 0.01 0.00 -0.08 -0.02 0.08 58 1 -0.17 -0.08 0.08 -0.03 0.00 0.01 0.10 0.02 -0.07 59 1 0.11 0.02 -0.12 0.00 0.00 0.00 -0.07 -0.02 -0.02 60 1 -0.04 0.24 0.11 -0.01 0.02 0.02 -0.02 -0.10 -0.12 61 1 0.01 -0.08 -0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.01 62 1 0.06 0.00 0.00 0.00 -0.01 -0.03 0.01 0.02 0.00 63 1 -0.03 -0.05 0.01 0.01 -0.01 -0.02 0.01 0.02 0.01 64 1 -0.01 -0.06 0.00 0.01 -0.01 -0.02 0.00 0.03 0.00 65 1 -0.02 -0.02 -0.01 0.01 -0.01 -0.02 0.00 0.02 0.00 66 1 0.12 0.13 0.16 -0.01 0.08 0.06 0.00 0.07 0.04 67 1 0.14 0.13 0.05 0.00 0.05 0.03 0.02 0.03 0.01 68 1 0.18 0.17 0.03 0.04 0.09 0.00 0.05 0.07 0.01 69 1 -0.09 -0.05 0.02 -0.02 -0.01 0.00 -0.03 0.05 0.02 70 1 -0.09 -0.05 0.05 -0.04 -0.01 0.01 0.03 0.08 -0.06 71 1 -0.10 -0.07 -0.05 -0.03 -0.02 -0.02 -0.03 0.13 0.02 72 1 -0.02 0.03 -0.01 -0.01 -0.01 0.00 -0.15 0.48 -0.09 73 1 -0.12 0.06 -0.09 -0.04 0.01 -0.01 0.54 0.02 -0.02 74 1 -0.02 0.15 -0.02 -0.01 0.04 -0.01 -0.20 -0.31 0.14 75 1 -0.01 -0.08 0.04 -0.01 0.00 0.00 -0.01 -0.05 0.02 76 1 -0.02 -0.10 0.05 -0.01 -0.03 0.01 0.00 0.02 -0.01 77 1 -0.02 -0.05 0.03 -0.01 -0.03 0.01 0.01 0.07 -0.03 78 1 0.02 -0.02 0.06 -0.01 0.01 0.00 -0.02 -0.02 -0.03 79 1 -0.01 0.00 0.02 0.00 -0.01 -0.01 -0.01 0.03 0.02 80 1 0.02 -0.04 -0.02 -0.02 0.04 0.02 0.01 0.00 0.00 81 1 0.00 0.01 0.00 -0.06 0.07 0.03 -0.01 0.02 0.01 82 1 -0.03 0.06 0.00 -0.04 0.04 0.03 -0.01 0.03 0.00 83 1 -0.01 -0.01 -0.02 0.00 0.04 0.05 0.00 0.00 0.00 84 1 -0.01 0.03 -0.01 0.01 -0.03 0.02 0.01 0.02 -0.01 85 1 0.12 -0.06 0.06 0.00 0.00 -0.01 -0.06 0.05 0.00 86 1 0.03 -0.02 0.07 -0.01 0.01 -0.01 -0.02 0.00 0.01 87 1 0.06 -0.06 -0.02 -0.01 -0.01 -0.02 -0.03 0.03 0.06 88 1 0.06 -0.05 0.05 -0.01 0.00 0.00 -0.05 0.03 -0.03 89 1 0.04 -0.06 0.01 -0.01 0.00 -0.01 -0.03 0.04 0.00 90 1 0.04 -0.04 0.03 -0.01 0.00 0.00 -0.05 0.01 -0.03 91 1 -0.01 -0.02 0.05 0.00 -0.02 0.00 -0.05 0.00 0.06 92 1 0.00 0.01 0.01 0.00 -0.02 0.00 -0.04 0.00 0.02 93 1 0.04 0.00 0.04 0.00 -0.01 0.00 -0.01 0.03 0.05 94 1 0.00 -0.03 0.01 0.01 -0.02 -0.01 -0.07 -0.02 0.01 95 1 -0.02 -0.01 0.00 0.01 -0.02 -0.01 -0.05 0.00 -0.04 96 1 0.00 0.00 0.02 0.01 -0.02 0.00 -0.06 -0.01 -0.04 97 1 0.01 -0.03 -0.03 0.01 -0.04 0.02 0.04 -0.01 -0.03 98 1 0.01 0.00 -0.01 0.01 -0.02 0.02 0.03 0.01 0.00 99 1 -0.03 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.00 -0.02 100 1 -0.02 -0.03 0.06 0.09 0.02 -0.05 -0.03 0.00 0.01 101 1 0.03 0.04 0.06 -0.07 -0.04 0.00 -0.02 0.00 0.01 102 1 -0.02 0.01 0.00 0.06 -0.03 0.11 -0.02 -0.02 -0.01 103 1 -0.06 0.01 -0.02 0.05 0.07 0.02 -0.03 0.03 -0.02 104 1 -0.04 -0.01 -0.05 0.10 0.10 0.00 0.00 0.02 -0.05 105 1 -0.05 0.01 -0.02 0.11 0.01 0.00 0.00 0.01 -0.02 106 1 -0.04 0.02 0.04 0.00 0.00 0.03 -0.02 0.02 0.04 107 1 -0.02 0.00 0.04 0.02 -0.03 0.01 0.00 -0.01 0.01 108 1 0.00 -0.01 0.05 -0.02 -0.02 0.03 0.00 -0.03 0.05 109 1 -0.05 0.04 -0.16 0.11 -0.12 0.02 -0.02 0.03 0.05 110 1 -0.08 0.00 -0.14 0.07 0.11 0.31 0.00 -0.01 -0.03 111 1 -0.10 -0.03 -0.12 -0.13 0.18 0.01 0.07 -0.01 0.04 112 1 0.10 0.03 0.26 -0.21 -0.17 -0.49 0.02 -0.04 0.00 113 1 -0.11 -0.11 0.15 0.20 0.31 -0.15 0.01 -0.02 0.01 114 1 0.06 0.05 0.01 -0.11 -0.23 0.21 0.01 -0.04 0.02 31 32 33 ?A ?A ?A Frequencies -- 143.6546 146.5405 148.7786 Red. masses -- 2.8954 3.1068 3.3666 Frc consts -- 0.0352 0.0393 0.0439 IR Inten -- 1.0022 3.8358 0.2996 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.12 0.04 -0.01 0.13 0.05 0.02 -0.01 0.00 2 12 0.01 0.00 0.00 -0.05 0.02 0.03 -0.06 0.02 0.02 3 8 0.00 0.02 0.03 0.01 -0.01 0.00 0.00 -0.04 -0.02 4 6 -0.02 0.07 0.01 -0.02 0.07 -0.01 0.03 -0.02 0.02 5 7 -0.02 0.03 0.01 -0.01 -0.01 0.01 -0.04 0.02 -0.01 6 7 -0.01 -0.03 -0.01 -0.03 0.06 0.03 -0.06 0.06 0.01 7 8 -0.03 0.00 -0.02 -0.04 0.00 -0.04 0.06 -0.01 0.03 8 6 -0.06 0.01 0.00 0.02 0.00 0.00 -0.05 0.02 0.00 9 6 -0.06 -0.02 0.02 0.03 0.03 -0.02 -0.05 0.04 0.00 10 6 -0.03 -0.03 0.03 0.00 0.06 -0.02 -0.05 0.06 0.01 11 8 -0.01 0.03 -0.02 0.00 0.03 -0.03 0.01 -0.05 -0.02 12 6 -0.02 0.01 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.01 13 6 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 0.01 14 6 -0.01 0.04 -0.02 -0.01 0.03 -0.04 0.02 -0.03 0.02 15 8 -0.03 -0.02 -0.05 -0.02 0.04 0.00 0.03 0.04 0.07 16 6 -0.02 -0.09 -0.03 -0.02 -0.11 -0.01 0.05 0.01 -0.03 17 8 0.00 0.00 0.06 0.04 -0.03 -0.04 -0.02 -0.01 -0.05 18 6 0.00 0.01 0.02 0.06 -0.02 -0.03 -0.02 -0.02 0.01 19 8 0.01 0.00 0.01 0.07 -0.02 -0.03 -0.04 0.00 0.03 20 8 0.01 0.01 0.00 0.02 0.00 0.02 -0.02 -0.03 -0.02 21 6 0.01 0.01 0.01 0.00 -0.02 0.00 -0.02 -0.03 -0.02 22 6 0.01 0.01 0.02 0.01 -0.04 -0.01 -0.02 -0.02 -0.02 23 6 -0.01 0.02 0.00 0.06 0.00 0.01 -0.01 -0.04 0.00 24 8 0.02 0.01 0.01 -0.02 0.00 -0.01 -0.02 -0.04 -0.01 25 6 0.01 -0.01 -0.01 -0.01 -0.04 0.01 -0.01 0.00 0.00 26 6 -0.03 0.02 0.00 0.11 0.01 0.02 -0.01 -0.06 -0.01 27 6 0.05 -0.09 -0.01 0.01 -0.06 -0.01 0.00 0.13 0.00 28 6 0.03 -0.03 0.01 0.04 -0.09 0.01 0.07 -0.01 0.02 29 6 -0.01 0.03 0.00 -0.01 -0.02 0.01 -0.04 0.02 -0.01 30 6 0.00 -0.04 -0.01 -0.04 0.06 0.02 -0.05 0.05 0.01 31 6 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.04 0.01 32 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.04 -0.07 0.02 33 6 -0.01 -0.05 0.02 0.00 0.01 -0.01 -0.03 -0.01 0.00 34 6 -0.02 -0.06 0.03 -0.01 -0.01 0.00 -0.01 0.06 -0.02 35 6 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.02 0.06 -0.02 36 6 0.04 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 0.03 37 6 0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.03 0.00 -0.05 38 6 0.00 -0.03 -0.01 -0.03 0.05 0.02 -0.02 0.02 0.00 39 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 40 6 -0.02 0.01 0.01 0.01 -0.02 -0.01 0.02 -0.02 0.00 41 6 -0.02 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 42 6 -0.01 -0.01 0.00 -0.03 0.02 0.01 -0.03 0.04 0.01 43 6 0.01 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 44 6 0.00 0.03 -0.03 -0.02 -0.02 0.04 0.00 0.02 -0.01 45 6 0.06 -0.02 0.00 -0.01 0.02 0.01 0.05 0.00 0.06 46 6 0.08 -0.03 0.01 0.00 0.00 -0.01 0.09 -0.06 -0.04 47 6 0.06 -0.02 -0.03 -0.02 0.00 -0.01 0.14 -0.01 0.00 48 6 0.06 0.00 0.02 0.02 0.00 0.01 0.04 -0.02 -0.07 49 6 0.05 0.06 -0.01 -0.07 -0.05 0.02 0.02 -0.01 -0.03 50 6 0.00 0.04 -0.06 0.03 -0.01 0.05 0.05 0.02 0.04 51 6 0.05 0.05 -0.04 -0.04 -0.05 0.06 0.04 -0.01 0.02 52 6 0.02 0.01 0.01 -0.02 0.00 -0.03 -0.01 -0.02 -0.05 53 6 -0.11 0.02 -0.04 0.06 -0.02 0.02 -0.04 0.02 0.00 54 6 -0.03 -0.05 0.10 0.00 0.09 -0.08 -0.04 0.08 0.04 55 1 -0.08 -0.02 0.02 0.05 0.04 -0.03 -0.03 0.04 0.00 56 1 -0.01 0.00 -0.06 0.03 0.00 -0.05 0.02 -0.01 0.09 57 1 -0.03 0.03 -0.06 -0.03 0.02 -0.11 0.00 -0.03 0.04 58 1 0.17 -0.03 -0.06 0.16 -0.06 -0.04 0.07 0.01 -0.03 59 1 -0.24 -0.09 0.03 -0.26 -0.11 0.03 0.07 0.01 -0.03 60 1 0.00 -0.30 -0.11 0.01 -0.32 -0.08 0.02 0.02 -0.06 61 1 0.01 0.04 0.01 0.01 -0.07 0.00 -0.01 -0.03 -0.02 62 1 -0.01 0.02 -0.01 0.06 0.00 0.03 -0.02 -0.04 0.01 63 1 0.01 0.00 -0.04 -0.04 -0.04 0.03 0.00 0.00 0.02 64 1 0.01 -0.01 -0.01 -0.01 -0.07 0.01 -0.02 0.02 0.00 65 1 0.02 -0.03 -0.01 -0.01 -0.01 0.01 -0.02 0.02 -0.01 66 1 -0.05 0.04 -0.01 0.14 -0.03 0.04 0.02 -0.09 -0.03 67 1 -0.05 -0.01 0.00 0.13 0.05 0.01 0.00 -0.02 0.01 68 1 -0.01 0.02 0.00 0.08 0.00 0.01 -0.06 -0.08 -0.01 69 1 0.05 -0.14 -0.06 0.00 -0.08 -0.02 0.02 0.20 0.04 70 1 0.09 -0.11 0.05 0.02 -0.07 0.03 -0.05 0.15 -0.10 71 1 0.06 -0.10 -0.01 0.00 -0.07 -0.03 0.02 0.15 0.03 72 1 -0.04 0.09 -0.03 -0.06 0.07 -0.07 0.05 0.06 0.03 73 1 0.20 -0.03 0.07 0.27 -0.09 0.11 0.14 -0.01 -0.01 74 1 -0.05 -0.19 0.02 -0.08 -0.32 0.02 0.05 -0.05 0.01 75 1 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.05 -0.12 0.05 76 1 -0.02 -0.08 0.03 0.00 0.02 -0.01 -0.03 -0.02 0.01 77 1 -0.03 -0.10 0.05 -0.01 -0.02 0.00 -0.01 0.10 -0.04 78 1 0.04 0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.06 79 1 0.00 -0.04 -0.04 -0.01 0.00 -0.01 0.00 -0.04 -0.10 80 1 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.02 -0.04 -0.01 81 1 -0.04 0.03 0.01 0.04 -0.06 -0.03 0.04 -0.05 -0.01 82 1 -0.03 0.03 0.01 0.01 -0.05 -0.02 0.01 -0.01 0.00 83 1 0.01 0.02 0.04 -0.02 -0.01 -0.03 -0.02 0.02 0.01 84 1 -0.01 0.02 -0.06 -0.01 -0.05 0.05 -0.01 0.01 -0.03 85 1 0.10 -0.04 0.02 -0.01 0.03 0.01 0.16 0.02 0.08 86 1 0.04 0.00 0.01 -0.01 0.01 0.02 -0.01 0.04 0.14 87 1 0.06 -0.03 -0.06 -0.02 0.01 0.02 0.03 -0.04 0.00 88 1 0.10 -0.03 0.02 0.00 0.02 -0.02 0.14 0.00 -0.06 89 1 0.06 -0.06 -0.01 0.00 0.00 0.00 0.06 -0.10 -0.03 90 1 0.09 -0.03 0.01 0.01 -0.01 -0.02 0.13 -0.12 -0.08 91 1 0.10 -0.02 -0.07 -0.01 0.01 -0.03 0.20 -0.09 -0.04 92 1 0.08 0.00 0.01 -0.02 -0.01 0.00 0.19 0.04 0.06 93 1 0.02 -0.04 -0.05 -0.05 -0.01 -0.02 0.13 0.00 0.00 94 1 0.10 -0.01 -0.02 0.02 0.03 0.00 0.12 -0.15 -0.12 95 1 0.03 -0.01 0.03 0.04 0.00 0.02 -0.10 -0.01 -0.12 96 1 0.09 0.02 0.07 0.01 -0.02 0.01 0.10 0.06 0.02 97 1 0.04 0.11 -0.03 -0.09 -0.07 0.06 0.05 -0.04 -0.05 98 1 0.05 0.04 -0.01 -0.09 -0.05 -0.01 0.04 0.00 0.00 99 1 0.08 0.06 0.01 -0.07 -0.05 0.01 -0.02 -0.01 -0.06 100 1 -0.02 0.04 -0.05 0.07 -0.03 0.02 0.11 0.01 -0.02 101 1 0.03 0.02 -0.07 0.01 -0.02 0.05 -0.02 0.02 0.04 102 1 -0.01 0.05 -0.09 0.05 0.01 0.10 0.08 0.02 0.12 103 1 0.06 0.09 -0.02 -0.02 -0.10 0.04 0.06 -0.02 0.01 104 1 0.06 0.07 -0.04 -0.06 -0.08 0.10 0.05 0.01 0.05 105 1 0.06 0.03 -0.08 -0.07 -0.02 0.09 0.06 -0.02 0.00 106 1 0.03 0.05 0.03 -0.03 -0.08 -0.07 -0.03 -0.12 -0.09 107 1 0.02 0.01 -0.03 -0.03 0.02 0.04 -0.02 -0.02 0.04 108 1 0.00 -0.02 0.04 0.01 0.07 -0.09 0.01 0.05 -0.11 109 1 -0.11 0.08 -0.06 0.07 -0.06 0.02 -0.06 0.03 0.02 110 1 -0.14 0.00 -0.07 0.10 0.01 0.04 -0.05 0.02 -0.02 111 1 -0.11 0.00 -0.04 0.05 -0.01 0.01 -0.02 0.02 0.01 112 1 -0.07 -0.14 -0.04 0.02 0.16 0.02 -0.10 0.02 -0.10 113 1 0.01 0.13 0.13 -0.02 -0.03 -0.10 0.02 0.24 0.05 114 1 -0.04 -0.15 0.27 0.01 0.16 -0.19 -0.04 -0.02 0.19 34 35 36 ?A ?A ?A Frequencies -- 152.5927 155.2299 159.1453 Red. masses -- 2.6041 2.5549 3.4168 Frc consts -- 0.0357 0.0363 0.0510 IR Inten -- 1.1466 0.6005 1.0809 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.04 0.01 0.01 0.00 0.00 0.01 0.04 0.01 2 12 0.04 0.01 -0.01 0.00 0.00 0.02 0.04 0.03 -0.04 3 8 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.00 0.05 0.02 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 5 7 0.00 0.05 -0.03 0.01 -0.01 0.01 0.02 0.06 -0.04 6 7 0.03 0.00 0.01 -0.01 0.01 -0.02 0.04 0.02 -0.02 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 -0.01 0.04 -0.02 0.02 -0.01 0.00 0.03 0.06 -0.04 9 6 -0.02 0.01 -0.03 0.03 0.01 0.02 0.02 0.04 -0.05 10 6 0.00 -0.01 -0.03 0.02 0.02 0.02 0.04 0.03 -0.02 11 8 0.00 -0.03 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.03 12 6 0.01 0.02 0.02 0.01 -0.01 0.02 0.01 0.02 -0.01 13 6 0.01 0.01 0.01 0.01 -0.01 0.02 0.00 0.01 -0.01 14 6 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 15 8 0.03 0.08 0.09 0.01 0.03 0.06 0.01 0.03 0.00 16 6 0.01 -0.03 -0.02 0.00 -0.01 0.00 0.02 -0.03 -0.02 17 8 -0.03 0.00 -0.01 -0.01 0.01 -0.04 -0.04 -0.01 0.12 18 6 -0.04 -0.01 0.01 0.00 0.00 0.00 -0.05 0.00 0.03 19 8 -0.05 0.00 0.03 -0.01 0.01 0.02 -0.04 -0.01 0.02 20 8 -0.02 -0.05 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.02 21 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.03 23 6 -0.04 -0.04 -0.01 0.00 -0.01 0.00 -0.07 -0.01 -0.02 24 8 0.01 -0.03 -0.02 -0.02 -0.01 0.00 0.04 -0.02 0.00 25 6 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.03 -0.02 26 6 -0.04 -0.04 -0.01 -0.02 0.00 0.00 -0.12 0.01 -0.02 27 6 0.00 0.09 0.01 -0.01 0.08 0.01 0.02 -0.07 0.00 28 6 0.05 -0.01 0.00 0.02 -0.03 0.00 0.05 0.00 -0.01 29 6 0.01 0.05 -0.02 0.01 -0.01 0.00 0.02 0.04 -0.02 30 6 0.04 -0.01 0.00 -0.01 0.01 -0.02 0.04 0.02 -0.01 31 6 0.01 0.05 -0.02 0.03 0.07 -0.03 0.00 -0.02 0.01 32 6 0.00 0.02 0.00 0.03 0.12 -0.05 -0.01 -0.09 0.04 33 6 -0.01 -0.04 0.02 0.02 0.04 -0.01 0.00 -0.07 0.04 34 6 -0.01 -0.07 0.03 0.00 -0.06 0.03 0.02 -0.01 0.00 35 6 0.00 -0.01 0.01 0.00 -0.06 0.03 0.03 0.04 -0.02 36 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 37 6 0.00 -0.01 0.01 -0.01 -0.02 0.03 0.00 0.03 0.00 38 6 0.01 0.02 0.01 0.01 -0.03 -0.02 0.06 -0.03 -0.02 39 6 -0.01 0.05 0.02 0.03 -0.05 -0.02 0.07 -0.04 -0.03 40 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.03 -0.01 -0.02 41 6 0.04 -0.02 0.00 -0.03 0.04 0.00 0.00 0.03 -0.02 42 6 0.04 -0.03 0.00 -0.03 0.04 -0.01 0.00 0.03 -0.01 43 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.01 -0.04 -0.02 44 6 0.02 -0.02 0.02 -0.01 0.02 -0.01 -0.02 -0.01 0.04 45 6 0.04 -0.08 -0.06 0.02 -0.07 -0.09 -0.02 0.01 0.02 46 6 -0.02 -0.01 0.06 -0.05 0.02 0.07 -0.02 0.00 -0.01 47 6 0.00 -0.01 -0.02 -0.06 0.00 -0.04 0.00 0.02 0.05 48 6 0.00 0.01 0.03 0.03 0.03 0.07 -0.07 0.00 -0.03 49 6 0.00 -0.01 0.03 -0.01 -0.01 -0.04 -0.12 -0.05 0.03 50 6 -0.05 -0.03 0.00 0.03 0.02 0.03 0.01 -0.01 0.07 51 6 -0.05 -0.01 0.02 0.02 -0.01 -0.03 -0.05 -0.05 -0.02 52 6 0.04 0.06 -0.01 -0.06 -0.08 0.03 -0.06 -0.10 0.08 53 6 -0.03 0.06 -0.01 0.01 -0.03 -0.05 0.03 0.07 -0.02 54 6 -0.03 -0.06 -0.07 0.04 0.05 0.07 0.05 0.03 0.03 55 1 -0.05 0.00 -0.03 0.04 0.01 0.02 0.01 0.04 -0.03 56 1 0.03 0.01 0.06 0.02 -0.01 0.06 -0.02 0.02 -0.06 57 1 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.01 58 1 0.08 -0.02 -0.03 0.01 -0.01 0.00 0.08 -0.03 -0.02 59 1 -0.05 -0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.03 -0.03 60 1 0.01 -0.09 -0.05 0.01 -0.02 0.00 0.02 -0.07 -0.05 61 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.08 0.02 62 1 -0.05 -0.04 -0.01 0.00 0.00 -0.01 -0.06 -0.01 -0.05 63 1 0.02 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.08 64 1 -0.01 0.02 0.00 0.00 0.02 -0.02 -0.01 -0.02 0.00 65 1 -0.02 -0.01 -0.01 0.00 0.04 -0.01 -0.01 -0.10 -0.03 66 1 -0.04 -0.04 -0.01 -0.02 0.00 -0.01 -0.18 0.08 -0.02 67 1 -0.04 -0.04 -0.01 -0.03 0.00 0.02 -0.15 -0.08 -0.03 68 1 -0.04 -0.04 -0.01 -0.03 0.00 -0.01 -0.04 0.03 -0.02 69 1 0.03 0.16 0.03 0.01 0.14 0.04 -0.02 -0.18 -0.02 70 1 -0.07 0.11 -0.05 -0.06 0.09 -0.05 0.13 -0.09 0.05 71 1 0.02 0.07 0.03 0.00 0.07 0.03 -0.02 -0.02 -0.03 72 1 0.02 0.06 -0.01 -0.01 0.03 -0.02 0.09 -0.05 0.04 73 1 0.14 -0.01 0.01 0.09 -0.03 0.01 -0.01 0.00 -0.01 74 1 0.01 -0.09 0.00 -0.02 -0.09 0.01 0.10 0.05 -0.05 75 1 0.00 0.03 0.00 0.05 0.18 -0.08 -0.02 -0.14 0.07 76 1 -0.01 -0.07 0.04 0.02 0.06 -0.02 -0.01 -0.12 0.06 77 1 -0.02 -0.12 0.05 -0.01 -0.11 0.05 0.02 0.00 0.00 78 1 -0.01 -0.01 0.04 -0.02 0.00 0.01 -0.01 -0.02 -0.02 79 1 0.00 -0.02 0.01 0.00 -0.01 0.03 0.01 0.02 0.03 80 1 -0.04 0.09 0.02 0.05 -0.09 -0.03 0.10 -0.07 -0.04 81 1 -0.01 0.04 0.01 0.01 -0.01 -0.01 0.04 -0.02 -0.03 82 1 0.05 -0.04 -0.01 -0.05 0.07 0.00 -0.03 0.06 -0.01 83 1 0.05 -0.03 -0.01 -0.05 0.01 -0.02 -0.04 -0.01 -0.08 84 1 0.03 0.01 0.04 -0.02 0.01 -0.03 0.01 -0.05 0.09 85 1 0.09 -0.15 -0.01 0.02 -0.15 -0.05 -0.03 0.03 0.01 86 1 0.03 -0.04 -0.06 0.04 -0.05 -0.13 -0.01 0.00 0.03 87 1 0.05 -0.10 -0.15 0.04 -0.07 -0.15 -0.02 0.01 0.04 88 1 -0.02 -0.09 0.11 -0.08 -0.09 0.13 -0.02 0.01 -0.01 89 1 0.01 -0.01 0.00 -0.02 0.04 0.02 -0.01 0.01 -0.01 90 1 -0.05 0.06 0.11 -0.09 0.11 0.14 -0.03 0.00 -0.02 91 1 0.00 0.00 -0.02 -0.05 0.07 -0.07 -0.06 -0.02 0.12 92 1 0.00 0.00 -0.02 -0.06 -0.03 -0.04 -0.02 0.03 -0.03 93 1 0.01 -0.02 -0.02 -0.11 -0.03 -0.08 0.10 0.03 0.09 94 1 0.01 0.02 0.02 0.00 0.14 0.07 -0.09 -0.07 0.00 95 1 -0.01 0.01 0.05 0.12 0.01 0.14 -0.13 0.01 -0.07 96 1 0.01 0.03 0.03 0.00 -0.02 0.03 -0.07 0.04 -0.05 97 1 -0.01 0.01 0.04 0.01 -0.05 -0.05 -0.15 -0.09 0.09 98 1 -0.01 -0.01 0.01 0.00 0.00 -0.02 -0.16 -0.05 -0.03 99 1 0.02 -0.01 0.04 -0.05 -0.01 -0.06 -0.13 -0.05 0.01 100 1 -0.11 -0.01 0.04 0.08 -0.01 0.00 -0.01 -0.06 0.11 101 1 -0.02 -0.03 0.00 0.01 0.03 0.04 0.08 0.01 0.09 102 1 -0.07 -0.06 -0.07 0.05 0.03 0.07 0.00 0.02 0.02 103 1 -0.04 -0.02 0.02 -0.03 0.00 -0.03 -0.15 -0.07 -0.03 104 1 -0.08 -0.06 0.02 0.05 0.05 -0.06 -0.01 0.00 -0.10 105 1 -0.10 0.04 0.04 0.06 -0.05 -0.02 0.00 -0.09 0.05 106 1 0.12 0.17 0.05 -0.17 -0.18 -0.03 -0.21 -0.19 0.02 107 1 0.04 0.07 -0.14 -0.05 -0.09 0.20 -0.05 -0.11 0.26 108 1 -0.01 -0.02 0.06 0.02 0.00 -0.03 0.03 -0.03 0.03 109 1 0.04 -0.02 -0.08 0.02 -0.01 -0.08 0.05 0.03 -0.03 110 1 -0.01 0.09 0.13 0.01 -0.03 -0.07 0.05 0.08 0.03 111 1 -0.14 0.13 -0.07 -0.01 -0.07 -0.05 0.01 0.10 -0.04 112 1 0.09 0.04 0.19 -0.05 -0.04 -0.15 0.03 0.00 -0.04 113 1 -0.16 -0.37 -0.10 0.15 0.32 0.09 0.07 0.14 0.05 114 1 -0.05 0.12 -0.36 0.06 -0.10 0.32 0.07 -0.02 0.12 37 38 39 ?A ?A ?A Frequencies -- 164.0971 167.4651 177.0325 Red. masses -- 3.0863 2.4394 2.0283 Frc consts -- 0.0490 0.0403 0.0375 IR Inten -- 1.2724 0.5534 0.1577 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.10 0.03 0.00 0.02 0.00 0.05 -0.07 -0.03 2 12 0.01 -0.03 0.03 0.02 0.00 -0.01 0.01 0.00 -0.01 3 8 0.00 -0.05 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.01 4 6 0.00 0.06 -0.03 0.00 0.01 -0.01 0.02 -0.01 -0.05 5 7 0.01 -0.05 0.00 0.02 0.00 -0.01 0.00 0.01 -0.02 6 7 0.02 -0.05 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 7 8 -0.03 0.03 -0.04 -0.01 0.01 -0.01 -0.02 -0.01 -0.05 8 6 0.02 -0.05 0.01 0.02 0.00 -0.01 0.00 0.01 -0.01 9 6 0.02 -0.04 0.01 0.02 0.00 0.01 0.00 -0.01 -0.02 10 6 0.02 -0.05 0.01 0.03 -0.01 0.02 0.00 -0.01 -0.01 11 8 0.01 0.05 -0.03 0.00 0.01 -0.01 0.03 0.09 0.03 12 6 0.01 0.06 0.03 0.01 0.02 0.01 0.02 0.06 0.01 13 6 0.03 0.01 0.02 0.00 0.01 0.00 0.03 0.02 0.01 14 6 0.01 0.03 -0.05 0.00 0.01 -0.01 0.02 0.04 -0.03 15 8 0.00 0.10 0.09 0.01 0.04 0.03 0.00 0.04 -0.01 16 6 -0.01 -0.08 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.10 17 8 0.00 0.02 -0.06 -0.01 0.00 -0.02 0.00 0.01 -0.02 18 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 19 8 -0.01 0.02 0.02 -0.01 0.00 0.00 -0.03 0.00 0.03 20 8 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.03 -0.04 21 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 22 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.02 24 8 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.01 25 6 0.00 0.04 -0.01 0.01 0.01 0.01 -0.01 0.01 0.00 26 6 -0.02 0.00 0.00 0.02 -0.01 0.00 0.03 -0.10 -0.01 27 6 -0.01 0.09 0.01 -0.01 0.02 0.00 0.01 -0.02 0.02 28 6 -0.01 -0.07 -0.01 0.00 -0.01 -0.01 -0.05 0.01 -0.02 29 6 0.01 -0.04 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 30 6 0.01 -0.04 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 31 6 -0.01 -0.08 0.03 0.01 -0.02 0.01 0.00 -0.02 0.01 32 6 -0.01 -0.07 0.03 0.01 -0.04 0.02 0.00 -0.04 0.02 33 6 0.01 -0.01 0.00 0.01 -0.03 0.01 0.00 -0.04 0.02 34 6 0.02 0.04 -0.02 0.02 0.00 0.00 0.00 -0.02 0.01 35 6 0.01 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 36 6 -0.03 -0.05 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 37 6 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 38 6 0.03 -0.06 -0.02 -0.05 0.07 0.02 0.01 -0.01 -0.01 39 6 0.01 -0.04 -0.01 -0.08 0.11 0.04 -0.01 0.01 0.00 40 6 -0.03 0.02 0.01 -0.02 0.03 0.01 -0.03 0.03 0.01 41 6 -0.04 0.04 0.01 0.06 -0.07 -0.02 -0.03 0.04 0.01 42 6 -0.01 0.01 0.00 0.06 -0.07 -0.02 -0.01 0.02 0.00 43 6 0.02 -0.02 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 44 6 0.00 0.02 -0.02 0.03 -0.03 -0.02 -0.01 0.01 0.00 45 6 -0.04 0.02 0.07 -0.02 0.00 0.01 -0.01 0.00 0.02 46 6 -0.04 -0.01 -0.04 -0.03 0.01 0.00 0.00 -0.01 -0.01 47 6 -0.01 0.01 0.02 -0.02 0.01 0.02 0.00 0.00 0.00 48 6 -0.04 0.00 -0.02 -0.04 0.01 -0.01 -0.02 0.00 0.00 49 6 0.04 0.02 -0.03 0.01 0.03 0.03 -0.02 0.00 0.00 50 6 0.01 0.02 -0.01 -0.08 -0.04 -0.09 0.01 0.01 0.01 51 6 0.00 0.03 -0.07 0.05 -0.03 0.09 0.00 0.01 -0.02 52 6 0.02 0.00 0.06 -0.06 -0.03 -0.10 -0.01 -0.01 0.01 53 6 0.03 -0.06 0.02 0.01 -0.01 -0.02 0.00 0.02 0.00 54 6 0.02 -0.05 0.01 0.05 0.01 0.09 0.01 -0.01 0.01 55 1 0.03 -0.04 0.02 0.02 0.00 0.03 -0.01 -0.01 -0.01 56 1 0.08 0.00 0.05 0.02 0.01 0.00 0.07 0.02 -0.02 57 1 0.01 0.02 -0.11 0.00 0.01 -0.02 0.04 0.04 -0.04 58 1 0.09 -0.08 0.01 0.01 -0.02 0.00 -0.15 0.04 0.09 59 1 -0.17 -0.09 -0.01 -0.04 -0.02 0.00 0.04 0.03 0.13 60 1 0.02 -0.19 -0.01 0.00 -0.04 0.00 0.03 0.07 0.19 61 1 -0.02 -0.01 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 62 1 0.02 0.01 0.00 -0.02 -0.02 0.01 0.00 -0.03 0.05 63 1 -0.02 0.03 0.04 0.02 0.01 0.02 -0.02 0.00 0.02 64 1 0.01 0.04 -0.04 0.00 0.03 0.01 0.00 0.00 -0.01 65 1 0.02 0.09 0.00 0.00 0.02 0.01 0.01 0.03 0.01 66 1 0.00 -0.02 -0.02 0.03 -0.02 0.02 0.16 -0.23 -0.06 67 1 -0.02 0.03 0.03 0.03 0.00 -0.01 0.08 0.05 0.03 68 1 -0.06 0.00 -0.01 0.03 -0.01 0.01 -0.13 -0.17 0.00 69 1 0.05 0.23 0.03 0.01 0.06 0.01 0.05 0.04 0.00 70 1 -0.15 0.11 -0.03 -0.06 0.02 0.00 -0.07 -0.02 0.05 71 1 0.04 0.01 0.03 0.00 -0.02 0.00 0.04 -0.10 0.00 72 1 0.13 -0.36 0.05 0.01 -0.04 0.00 -0.27 0.36 -0.21 73 1 -0.31 -0.06 0.06 -0.03 -0.01 0.01 0.37 0.00 0.01 74 1 0.15 0.11 -0.12 0.01 0.01 -0.02 -0.31 -0.32 0.13 75 1 -0.01 -0.10 0.05 0.00 -0.06 0.03 -0.01 -0.05 0.03 76 1 0.01 0.00 0.00 0.01 -0.04 0.02 0.00 -0.05 0.02 77 1 0.04 0.09 -0.04 0.02 0.01 0.00 0.00 -0.03 0.01 78 1 -0.03 -0.06 -0.03 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 79 1 0.01 0.02 0.02 0.01 0.02 0.03 0.00 -0.01 0.01 80 1 0.02 -0.05 -0.01 -0.14 0.18 0.06 0.00 0.01 0.00 81 1 -0.05 0.05 0.02 -0.03 0.05 0.02 -0.04 0.05 0.01 82 1 -0.07 0.09 0.03 0.11 -0.11 -0.03 -0.05 0.06 0.01 83 1 0.02 -0.02 0.02 -0.07 0.06 0.00 0.00 0.00 0.00 84 1 -0.01 0.03 -0.05 0.04 -0.01 0.02 -0.01 0.00 0.00 85 1 -0.03 0.09 0.04 -0.03 0.01 0.00 0.00 0.02 0.01 86 1 -0.06 0.02 0.11 -0.01 -0.01 0.01 -0.01 0.01 0.03 87 1 -0.06 0.01 0.11 -0.02 0.01 0.03 -0.01 0.00 0.02 88 1 -0.05 0.05 -0.08 -0.04 0.00 -0.01 0.00 0.01 -0.02 89 1 -0.04 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 90 1 -0.03 -0.06 -0.08 -0.04 0.01 -0.01 0.00 -0.02 -0.02 91 1 -0.04 0.00 0.05 -0.06 0.01 0.07 0.00 0.00 0.00 92 1 -0.02 0.01 -0.02 -0.04 0.01 -0.03 0.00 0.00 0.00 93 1 0.03 0.02 0.04 0.03 0.02 0.04 0.00 0.00 0.00 94 1 -0.07 -0.02 0.00 -0.06 0.00 0.02 -0.02 0.00 0.01 95 1 -0.05 0.01 -0.04 -0.04 0.01 -0.02 -0.03 0.00 0.01 96 1 -0.06 0.01 -0.05 -0.05 0.01 -0.03 -0.02 0.02 0.00 97 1 0.06 0.01 -0.06 -0.02 0.08 0.04 -0.03 0.00 0.01 98 1 0.06 0.02 0.00 -0.01 0.03 0.00 -0.03 -0.01 -0.01 99 1 0.03 0.02 -0.04 0.05 0.02 0.09 -0.01 0.00 -0.01 100 1 0.02 0.02 -0.03 -0.22 -0.02 0.02 0.02 0.00 0.01 101 1 -0.01 0.02 -0.01 0.05 -0.04 -0.09 0.02 0.02 0.02 102 1 0.02 0.01 0.01 -0.15 -0.06 -0.27 0.01 0.02 0.02 103 1 -0.02 0.09 -0.04 0.06 -0.10 0.05 -0.01 0.02 -0.01 104 1 0.00 0.03 -0.11 0.08 0.04 0.15 0.00 0.01 -0.03 105 1 0.00 0.03 -0.09 0.10 -0.07 0.12 0.01 0.00 -0.02 106 1 0.03 0.13 0.13 -0.10 -0.27 -0.22 -0.02 0.01 0.02 107 1 0.03 -0.01 -0.04 -0.07 -0.02 0.11 0.00 -0.02 0.01 108 1 -0.01 -0.10 0.16 0.00 0.15 -0.28 -0.01 -0.02 0.03 109 1 0.01 -0.04 0.05 0.00 0.02 -0.01 0.00 0.00 0.00 110 1 0.03 -0.06 -0.02 0.00 -0.02 -0.06 0.00 0.02 0.03 111 1 0.07 -0.07 0.03 0.03 -0.03 -0.01 -0.01 0.04 0.00 112 1 0.03 -0.05 0.03 -0.02 -0.07 -0.09 0.01 -0.03 0.00 113 1 0.01 -0.07 0.01 0.12 0.24 0.12 0.00 0.01 0.02 114 1 0.02 -0.04 -0.01 0.07 -0.12 0.29 0.01 -0.03 0.04 40 41 42 ?A ?A ?A Frequencies -- 180.1490 190.2046 196.7556 Red. masses -- 2.5389 3.4850 2.4823 Frc consts -- 0.0485 0.0743 0.0566 IR Inten -- 2.0897 4.0302 1.4714 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 2 12 -0.04 -0.01 0.00 -0.04 0.00 -0.05 -0.01 0.02 0.02 3 8 0.01 0.03 -0.03 -0.01 0.14 -0.03 0.00 -0.02 0.00 4 6 0.03 -0.01 -0.04 0.00 -0.01 0.02 0.00 0.00 0.00 5 7 -0.02 -0.04 0.02 0.02 -0.04 -0.01 0.05 0.02 0.00 6 7 -0.02 0.01 0.01 -0.04 -0.03 -0.01 -0.04 0.00 0.04 7 8 0.01 -0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.00 8 6 0.00 -0.03 0.01 0.01 -0.04 -0.01 0.02 0.01 0.03 9 6 0.01 0.00 0.01 0.00 -0.05 -0.03 0.04 0.00 0.11 10 6 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.06 11 8 0.02 0.04 -0.01 -0.02 -0.05 -0.06 0.00 0.02 0.00 12 6 0.02 0.05 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 13 6 0.01 0.03 -0.02 -0.03 0.07 -0.04 0.01 0.00 -0.01 14 6 0.03 0.01 -0.03 0.01 -0.03 0.00 0.00 0.01 0.01 15 8 0.02 0.07 0.03 0.07 0.11 0.06 -0.01 0.01 -0.02 16 6 0.01 0.01 0.06 0.02 0.01 -0.05 0.00 0.01 0.00 17 8 -0.02 0.00 0.07 -0.04 0.01 0.12 0.00 -0.01 -0.01 18 6 -0.02 0.01 0.00 -0.06 0.01 -0.02 0.01 0.00 0.00 19 8 0.00 0.00 -0.03 -0.06 -0.02 -0.07 0.02 0.01 0.02 20 8 -0.02 -0.04 0.04 -0.01 0.03 -0.05 0.00 -0.02 0.01 21 6 0.00 0.00 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 22 6 0.00 0.02 0.01 -0.01 0.03 0.05 0.00 -0.01 -0.01 23 6 -0.05 0.04 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.01 24 8 0.03 0.01 -0.02 0.03 0.00 0.02 0.00 -0.01 -0.01 25 6 0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 26 6 -0.14 0.14 -0.01 0.09 -0.09 -0.01 -0.03 0.03 0.00 27 6 -0.04 0.01 -0.01 -0.07 -0.05 -0.02 0.01 0.00 -0.01 28 6 0.01 -0.02 -0.02 0.10 -0.01 -0.01 -0.01 0.01 0.01 29 6 -0.02 -0.04 0.02 0.02 -0.02 0.00 0.05 0.03 -0.03 30 6 -0.01 0.00 0.01 -0.05 -0.01 0.02 -0.06 0.00 0.02 31 6 -0.02 -0.03 0.01 0.02 -0.01 0.00 0.05 0.01 -0.02 32 6 -0.01 0.01 -0.01 0.02 0.02 0.00 0.04 -0.07 0.02 33 6 -0.01 0.03 -0.02 0.03 0.02 0.00 0.03 -0.10 0.03 34 6 -0.01 0.01 0.00 0.03 0.00 0.00 0.04 -0.03 0.00 35 6 -0.02 -0.03 0.01 0.03 -0.02 0.00 0.06 0.04 -0.03 36 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.04 37 6 -0.01 -0.02 0.00 0.01 0.00 0.02 0.03 0.04 0.00 38 6 0.00 0.00 0.01 -0.04 -0.02 0.02 -0.05 -0.01 0.02 39 6 0.02 -0.03 0.00 -0.04 -0.03 0.02 -0.02 -0.05 0.00 40 6 0.04 -0.06 -0.01 -0.02 -0.03 0.02 -0.01 -0.07 -0.01 41 6 0.04 -0.06 -0.01 -0.02 -0.02 0.02 -0.03 -0.04 0.01 42 6 0.01 -0.03 0.00 -0.04 0.01 0.02 -0.06 0.00 0.02 43 6 0.01 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 0.02 44 6 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.01 -0.02 45 6 -0.01 0.01 0.05 -0.01 0.00 0.00 -0.02 -0.02 -0.08 46 6 0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.05 0.04 0.01 47 6 -0.01 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.04 0.05 48 6 0.02 0.00 0.02 -0.02 0.01 0.03 -0.05 0.01 -0.04 49 6 0.03 0.01 0.01 0.03 0.02 -0.01 0.03 0.02 -0.01 50 6 -0.01 -0.01 -0.03 0.03 0.02 0.02 0.03 0.02 -0.02 51 6 0.02 -0.01 0.01 0.07 0.03 0.00 0.01 0.01 0.02 52 6 0.02 0.01 -0.01 0.03 0.01 -0.04 0.01 0.02 -0.03 53 6 0.02 -0.05 0.00 0.02 -0.04 0.03 -0.05 0.01 -0.06 54 6 0.00 0.03 0.00 0.01 0.02 0.03 -0.01 0.03 -0.06 55 1 0.02 0.00 0.00 0.02 -0.04 -0.02 0.04 0.00 0.11 56 1 0.02 0.04 -0.04 -0.08 0.08 -0.11 0.02 0.00 -0.01 57 1 0.04 0.01 -0.05 0.00 -0.03 0.00 0.01 0.01 0.01 58 1 -0.07 0.02 0.06 0.07 0.01 -0.05 0.00 0.01 0.00 59 1 0.03 0.01 0.08 0.04 0.01 -0.06 0.01 0.01 0.00 60 1 0.04 0.03 0.11 -0.01 0.02 -0.09 0.00 0.01 0.00 61 1 -0.01 0.05 0.00 0.01 0.08 0.05 0.00 -0.01 -0.01 62 1 -0.04 0.03 -0.11 -0.07 -0.04 0.07 0.00 0.00 -0.03 63 1 0.02 0.00 -0.04 0.07 0.01 -0.07 -0.02 -0.02 0.00 64 1 0.01 0.00 -0.02 -0.03 0.04 0.09 0.00 -0.03 -0.01 65 1 0.01 -0.03 -0.01 -0.07 -0.12 -0.01 0.00 0.00 0.00 66 1 -0.37 0.38 0.06 0.28 -0.29 -0.03 -0.09 0.09 0.02 67 1 -0.25 -0.14 -0.07 0.20 0.13 -0.01 -0.06 -0.05 -0.01 68 1 0.14 0.24 -0.01 -0.11 -0.18 0.00 0.05 0.06 0.00 69 1 -0.02 0.07 0.00 -0.14 -0.18 -0.01 0.06 0.08 -0.03 70 1 -0.13 0.01 0.02 0.03 -0.08 0.06 -0.08 0.01 0.00 71 1 -0.03 -0.06 -0.04 -0.14 -0.01 -0.09 0.06 -0.08 0.01 72 1 -0.11 0.18 -0.12 0.12 0.01 0.05 -0.03 0.06 -0.02 73 1 0.26 -0.03 0.01 0.12 -0.02 -0.03 0.05 0.01 0.00 74 1 -0.14 -0.23 0.05 0.13 -0.02 -0.05 -0.04 -0.02 0.03 75 1 -0.01 0.03 -0.01 0.02 0.03 -0.01 0.03 -0.11 0.04 76 1 0.00 0.07 -0.03 0.03 0.03 0.00 0.02 -0.18 0.06 77 1 -0.01 0.02 -0.01 0.04 0.00 0.00 0.04 -0.05 0.01 78 1 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 79 1 -0.01 -0.02 -0.01 0.02 0.01 0.05 0.04 0.05 0.04 80 1 0.02 -0.04 0.00 -0.04 -0.04 0.02 0.00 -0.07 -0.01 81 1 0.07 -0.10 -0.02 0.00 -0.05 0.03 0.02 -0.11 -0.02 82 1 0.06 -0.09 -0.01 -0.01 -0.02 0.03 -0.02 -0.06 0.00 83 1 0.02 -0.01 0.02 0.01 0.00 0.08 0.00 -0.01 0.05 84 1 0.01 0.00 -0.01 -0.04 0.01 -0.05 -0.05 -0.01 -0.07 85 1 0.03 0.04 0.04 -0.02 0.02 -0.01 -0.12 -0.05 -0.09 86 1 -0.03 0.02 0.08 -0.01 0.00 0.00 0.04 -0.06 -0.15 87 1 -0.02 0.00 0.04 -0.02 0.01 0.02 0.00 0.01 -0.03 88 1 0.01 0.03 -0.05 -0.03 0.01 -0.01 -0.07 -0.06 0.06 89 1 -0.01 -0.02 0.02 -0.02 0.01 0.02 0.00 0.08 -0.05 90 1 0.04 -0.06 -0.05 0.00 0.00 0.00 -0.12 0.12 0.06 91 1 0.04 0.01 -0.09 -0.08 0.03 0.04 -0.14 -0.01 0.21 92 1 0.01 -0.02 0.03 -0.07 -0.01 -0.05 -0.06 0.05 -0.12 93 1 -0.08 -0.02 -0.06 0.00 -0.01 0.01 0.19 0.05 0.12 94 1 0.02 0.05 0.02 -0.09 0.11 0.08 -0.06 -0.08 -0.01 95 1 0.06 -0.01 0.05 0.09 0.00 0.06 -0.13 0.02 -0.09 96 1 0.01 -0.02 0.02 -0.08 -0.05 -0.06 -0.04 0.06 -0.04 97 1 0.03 0.03 0.00 0.08 0.00 -0.06 0.04 0.06 -0.04 98 1 0.04 0.01 0.01 0.07 0.04 0.04 0.05 0.00 0.01 99 1 0.05 0.01 0.02 -0.01 0.01 -0.02 0.06 0.03 -0.01 100 1 -0.01 0.01 -0.03 0.12 0.04 -0.07 0.21 0.10 -0.21 101 1 -0.02 -0.02 -0.04 -0.08 0.01 0.00 -0.20 -0.03 -0.08 102 1 -0.01 -0.02 -0.03 0.08 0.02 0.15 0.13 0.01 0.23 103 1 0.03 -0.01 0.01 0.14 0.07 0.01 0.13 0.03 0.02 104 1 0.01 -0.01 0.02 0.06 0.02 0.04 -0.03 -0.05 0.09 105 1 0.01 0.00 0.00 0.06 0.04 -0.08 -0.04 0.06 -0.06 106 1 0.05 0.01 -0.01 0.13 0.10 0.00 0.06 0.04 -0.02 107 1 0.02 0.01 -0.03 0.03 0.01 -0.19 0.00 0.04 -0.08 108 1 0.01 0.00 -0.01 -0.04 -0.05 0.01 -0.01 0.01 -0.02 109 1 0.02 -0.06 0.01 0.03 -0.07 0.03 -0.08 0.14 -0.06 110 1 0.04 -0.05 -0.03 0.04 -0.02 0.06 -0.12 -0.04 -0.16 111 1 0.03 -0.08 0.01 0.01 -0.01 0.01 -0.01 -0.06 -0.02 112 1 0.00 0.05 0.03 0.01 0.03 0.04 -0.06 0.05 -0.10 113 1 -0.01 -0.01 -0.01 0.00 0.03 0.04 0.07 0.00 -0.11 114 1 0.00 0.05 -0.05 0.05 0.01 0.03 -0.04 0.05 -0.08 43 44 45 ?A ?A ?A Frequencies -- 205.8404 213.0942 214.6683 Red. masses -- 2.7217 1.1368 1.3613 Frc consts -- 0.0679 0.0304 0.0370 IR Inten -- 3.1070 0.1939 0.9466 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 2 12 0.02 0.00 0.02 0.01 0.01 0.00 0.04 -0.02 -0.01 3 8 0.00 0.04 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 5 7 -0.01 0.00 0.06 0.00 0.01 -0.01 0.00 -0.01 0.00 6 7 0.04 0.02 0.04 0.01 0.00 0.01 0.02 -0.03 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 8 6 0.02 0.02 0.08 0.00 0.01 0.01 -0.01 -0.01 0.01 9 6 0.07 0.06 0.19 0.00 0.01 0.03 -0.01 -0.02 0.00 10 6 0.04 0.02 0.08 0.00 0.00 0.02 0.00 -0.03 0.00 11 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 13 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 15 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 17 8 -0.01 0.00 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 18 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.02 0.00 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 20 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 23 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 8 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 25 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 6 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.07 -0.01 -0.01 0.02 0.00 -0.01 -0.04 0.00 0.02 28 6 0.03 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 29 6 -0.03 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 30 6 0.05 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 31 6 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 32 6 -0.02 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.01 0.00 33 6 -0.03 0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.00 34 6 -0.04 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 35 6 -0.04 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 36 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 37 6 -0.02 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 38 6 0.05 0.00 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 39 6 0.01 0.05 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 40 6 -0.02 0.07 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.02 41 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 42 6 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 43 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.03 -0.01 44 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 45 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 46 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 47 6 0.02 -0.01 -0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 48 6 0.03 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 49 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 50 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 0.02 0.05 51 6 -0.04 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.03 -0.01 52 6 -0.01 -0.03 0.04 0.00 0.00 0.00 -0.02 0.01 -0.03 53 6 -0.02 -0.05 -0.11 -0.03 0.02 -0.02 -0.02 0.00 0.01 54 6 -0.02 -0.03 -0.11 -0.01 -0.01 -0.02 -0.01 -0.06 -0.02 55 1 0.06 0.06 0.18 0.00 0.01 0.04 -0.02 -0.02 0.00 56 1 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 57 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 58 1 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 60 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.04 61 1 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.01 62 1 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 63 1 0.03 -0.01 -0.06 -0.01 0.00 0.00 0.02 0.01 -0.01 64 1 -0.03 0.00 0.06 0.00 -0.01 0.00 0.00 0.03 0.01 65 1 -0.06 -0.09 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 66 1 0.15 -0.14 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 67 1 0.11 0.11 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 68 1 -0.07 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 69 1 -0.07 0.02 0.02 0.01 -0.02 -0.01 -0.05 0.02 0.04 70 1 -0.12 -0.01 0.03 0.04 0.00 -0.01 -0.07 0.00 0.02 71 1 -0.08 -0.05 -0.05 0.01 0.03 0.00 -0.05 -0.01 -0.01 72 1 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.01 73 1 0.04 0.00 -0.02 -0.02 0.00 0.01 -0.04 0.01 -0.02 74 1 0.03 -0.01 -0.02 0.00 0.01 0.01 0.00 0.03 -0.02 75 1 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.00 0.01 0.00 76 1 -0.03 0.02 -0.02 0.01 0.02 0.01 -0.01 0.02 -0.01 77 1 -0.04 0.02 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 78 1 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 79 1 -0.03 -0.01 -0.05 0.01 -0.03 0.02 -0.01 0.00 -0.01 80 1 0.00 0.07 0.00 0.00 0.01 -0.01 0.02 0.00 -0.02 81 1 -0.06 0.11 0.00 0.00 0.00 -0.01 0.04 -0.03 -0.03 82 1 -0.01 0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 83 1 0.00 -0.01 -0.06 0.00 0.00 -0.01 -0.01 0.04 -0.02 84 1 0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.02 0.01 85 1 0.02 0.01 0.03 0.04 0.00 0.02 0.01 0.01 0.01 86 1 -0.01 0.01 0.05 -0.02 0.01 0.04 -0.01 0.01 0.02 87 1 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.01 88 1 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.01 -0.01 89 1 0.00 0.00 -0.01 -0.02 -0.02 0.03 0.00 -0.01 0.01 90 1 -0.01 -0.01 -0.01 0.03 -0.05 -0.03 0.02 -0.02 -0.01 91 1 0.09 0.00 -0.10 0.15 0.00 -0.14 -0.01 0.00 0.00 92 1 0.05 0.00 0.06 0.09 -0.03 0.14 -0.01 0.00 -0.01 93 1 -0.06 -0.01 -0.05 -0.12 -0.01 -0.05 -0.01 -0.01 -0.01 94 1 0.13 -0.11 -0.09 -0.34 0.38 0.22 0.05 -0.05 -0.03 95 1 -0.10 0.00 -0.04 0.47 -0.04 0.11 -0.05 0.00 -0.01 96 1 0.10 0.08 0.10 -0.28 -0.35 -0.32 0.04 0.04 0.05 97 1 0.00 -0.03 0.01 -0.01 0.01 0.01 0.00 0.02 0.01 98 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.02 99 1 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.01 100 1 -0.01 0.02 -0.04 0.04 0.02 -0.04 0.14 0.06 -0.08 101 1 -0.06 -0.04 -0.04 -0.05 -0.01 -0.01 -0.15 0.00 0.03 102 1 -0.01 -0.06 0.00 0.03 -0.01 0.06 0.09 -0.01 0.22 103 1 -0.22 -0.06 -0.02 0.00 0.00 0.00 0.26 0.08 0.00 104 1 0.02 0.06 -0.14 -0.02 -0.01 0.01 -0.12 -0.14 0.15 105 1 0.03 -0.09 0.12 -0.02 0.01 0.00 -0.16 0.17 -0.19 106 1 -0.05 0.01 0.06 -0.02 -0.04 -0.02 -0.18 -0.35 -0.21 107 1 0.01 -0.06 0.02 -0.01 0.00 0.04 -0.06 0.06 0.39 108 1 -0.02 -0.07 0.07 0.02 0.03 -0.03 0.17 0.29 -0.28 109 1 -0.06 0.14 -0.12 -0.04 0.07 -0.01 -0.02 0.00 0.00 110 1 -0.08 -0.11 -0.33 -0.05 0.00 -0.06 -0.03 0.00 0.01 111 1 0.03 -0.24 -0.04 0.00 0.00 0.00 -0.02 0.01 0.00 112 1 -0.11 -0.07 -0.26 -0.02 -0.01 -0.03 0.02 -0.04 0.05 113 1 0.14 -0.01 -0.19 0.01 -0.02 -0.03 -0.04 -0.15 -0.03 114 1 -0.15 -0.04 -0.05 -0.04 0.00 -0.02 -0.03 -0.01 -0.10 46 47 48 ?A ?A ?A Frequencies -- 217.8925 223.8026 226.6034 Red. masses -- 1.3827 1.9065 1.3311 Frc consts -- 0.0387 0.0563 0.0403 IR Inten -- 0.0378 1.3327 2.6369 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 -0.05 -0.05 0.00 0.03 0.02 0.00 2 12 0.00 0.00 -0.03 -0.03 0.01 0.01 -0.01 0.01 0.03 3 8 0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.01 4 6 -0.01 0.00 0.01 -0.03 -0.04 0.05 0.02 0.01 -0.02 5 7 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 7 8 -0.01 0.00 0.00 -0.02 -0.04 0.05 0.01 0.02 -0.02 8 6 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 9 6 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.00 10 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 11 8 0.00 0.02 0.03 -0.03 0.04 -0.02 0.01 -0.01 0.00 12 6 0.00 0.01 -0.01 -0.02 0.05 -0.03 0.01 -0.01 0.01 13 6 0.01 -0.01 -0.03 0.01 0.02 -0.04 -0.01 0.00 0.01 14 6 -0.01 0.01 0.02 0.00 0.00 0.04 0.01 0.00 -0.02 15 8 0.02 0.05 0.04 -0.02 0.08 -0.01 0.00 -0.02 0.00 16 6 -0.01 0.00 0.01 0.01 0.05 -0.08 0.00 -0.02 0.03 17 8 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 18 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 27 6 0.10 0.02 -0.05 0.09 -0.01 -0.04 -0.06 0.01 0.01 28 6 -0.06 0.00 0.02 0.05 -0.01 0.05 -0.01 0.00 -0.02 29 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 30 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 31 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 32 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 33 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.02 0.01 39 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.03 0.02 40 6 0.00 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.03 41 6 0.00 0.00 0.00 -0.03 0.02 0.02 0.00 0.02 0.02 42 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 43 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 0.01 44 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.00 -0.01 45 6 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 46 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 47 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 6 0.01 0.00 0.00 0.01 -0.02 0.00 0.02 -0.03 -0.03 50 6 -0.01 0.00 0.00 -0.01 -0.01 -0.04 -0.01 -0.01 0.00 51 6 0.00 0.01 0.00 0.02 0.02 -0.02 0.02 0.02 -0.01 52 6 0.00 0.00 0.00 0.01 -0.02 0.05 0.01 -0.01 0.01 53 6 0.00 -0.02 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 54 6 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.02 0.02 -0.02 55 1 0.02 0.00 0.03 0.01 0.00 0.00 0.00 0.01 0.00 56 1 -0.01 -0.01 -0.01 0.04 0.02 -0.06 -0.02 0.00 0.01 57 1 0.00 0.01 0.01 0.03 0.00 0.03 -0.01 0.00 -0.02 58 1 -0.02 0.00 0.00 0.04 0.07 -0.09 -0.02 -0.03 0.04 59 1 -0.01 0.00 0.01 0.11 0.06 -0.06 -0.03 -0.02 0.03 60 1 -0.01 0.00 0.01 -0.06 0.10 -0.14 0.03 -0.04 0.06 61 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 62 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 63 1 -0.02 0.00 0.01 -0.05 -0.01 0.01 0.02 0.00 -0.04 64 1 0.00 -0.01 -0.01 0.01 -0.04 -0.04 -0.03 0.01 0.04 65 1 0.01 0.02 0.00 0.02 0.03 0.00 -0.06 -0.05 -0.03 66 1 -0.03 0.01 -0.01 0.03 -0.03 -0.01 0.03 -0.02 0.00 67 1 -0.03 -0.03 0.00 0.00 0.05 0.04 0.01 0.04 0.02 68 1 0.00 -0.01 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.01 69 1 -0.13 -0.40 -0.01 0.21 0.15 -0.16 -0.13 -0.10 0.08 70 1 0.63 0.01 -0.14 -0.09 -0.01 0.00 0.05 0.00 0.00 71 1 -0.11 0.47 -0.03 0.22 -0.20 0.02 -0.14 0.12 -0.03 72 1 -0.09 -0.01 -0.03 0.04 0.03 0.06 0.00 0.00 -0.02 73 1 -0.06 0.00 0.04 0.10 -0.01 0.06 -0.01 0.00 -0.02 74 1 -0.09 -0.02 0.06 0.04 -0.06 0.03 0.00 0.01 -0.01 75 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.02 -0.05 -0.01 76 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.02 77 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 78 1 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.01 0.00 -0.02 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 80 1 0.00 0.00 0.00 0.03 -0.02 -0.01 0.01 -0.05 0.02 81 1 0.00 0.00 0.00 -0.05 0.05 0.02 0.00 0.00 0.04 82 1 0.00 0.00 0.00 -0.05 0.05 0.02 0.00 0.04 0.03 83 1 0.00 0.00 0.01 0.02 0.00 0.01 0.00 -0.01 0.03 84 1 0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.01 85 1 0.11 -0.01 0.05 0.03 0.00 0.02 -0.14 0.01 -0.06 86 1 -0.06 0.05 0.07 -0.02 0.02 0.03 0.06 -0.06 -0.09 87 1 -0.02 -0.06 -0.06 -0.01 -0.02 -0.01 0.01 0.06 0.08 88 1 -0.01 0.00 0.00 -0.01 0.02 -0.02 0.03 -0.13 0.12 89 1 -0.01 -0.01 0.02 -0.01 0.00 0.02 0.07 0.04 -0.15 90 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.14 0.14 0.07 91 1 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.10 -0.01 -0.06 92 1 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 0.07 0.00 0.11 93 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.02 0.00 94 1 0.05 -0.06 -0.03 0.02 -0.02 -0.01 -0.04 0.04 0.02 95 1 -0.08 0.01 -0.01 -0.03 0.00 0.00 0.05 0.00 0.00 96 1 0.04 0.06 0.05 0.02 0.02 0.02 -0.03 -0.04 -0.04 97 1 0.06 -0.04 -0.05 -0.04 0.04 0.04 0.11 -0.13 -0.10 98 1 0.04 0.06 0.05 -0.02 -0.08 -0.04 0.07 0.06 0.05 99 1 -0.08 -0.01 0.00 0.10 0.00 0.00 -0.13 -0.05 -0.05 100 1 0.01 0.01 -0.02 -0.16 -0.07 0.11 -0.24 -0.14 0.25 101 1 -0.03 -0.01 -0.01 0.21 0.01 -0.02 0.32 0.06 0.07 102 1 0.00 -0.01 0.02 -0.10 0.04 -0.27 -0.15 0.05 -0.34 103 1 0.07 0.02 0.00 0.24 0.09 0.00 0.26 0.09 0.00 104 1 -0.02 -0.03 0.04 -0.08 -0.14 0.10 -0.08 -0.13 0.13 105 1 -0.03 0.04 -0.04 -0.12 0.14 -0.20 -0.11 0.13 -0.20 106 1 -0.01 -0.03 -0.02 -0.12 -0.21 -0.05 0.01 -0.01 0.00 107 1 0.00 0.00 0.03 -0.01 0.01 0.31 0.00 0.00 0.01 108 1 0.01 0.02 -0.02 0.15 0.13 -0.07 0.01 0.00 0.00 109 1 0.00 0.01 -0.03 0.01 -0.02 -0.01 -0.01 0.02 0.00 110 1 0.00 -0.02 -0.05 0.02 -0.01 -0.01 -0.01 0.00 -0.02 111 1 0.01 -0.05 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.01 112 1 -0.01 0.00 -0.03 0.01 0.03 0.01 -0.02 0.02 -0.04 113 1 0.03 -0.01 -0.04 -0.01 -0.07 -0.05 0.00 0.02 -0.03 114 1 -0.01 0.00 -0.03 -0.01 0.04 -0.10 -0.02 0.01 -0.02 49 50 51 ?A ?A ?A Frequencies -- 229.8109 235.8551 236.9483 Red. masses -- 1.1967 1.3485 1.2977 Frc consts -- 0.0372 0.0442 0.0429 IR Inten -- 0.1762 2.0452 2.4772 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 12 0.01 0.00 0.00 0.02 0.00 -0.04 -0.02 -0.02 -0.01 3 8 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 4 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.01 0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 6 7 0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 7 8 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 0.01 9 6 0.00 -0.01 -0.03 0.02 0.02 0.03 -0.01 0.00 0.01 10 6 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 11 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 13 6 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 14 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.01 0.03 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 16 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 21 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 22 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 24 8 0.00 0.00 0.00 -0.02 0.02 -0.03 -0.02 0.03 -0.03 25 6 0.00 0.00 0.00 0.06 0.02 0.02 0.07 0.02 0.02 26 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 0.00 27 6 0.03 0.00 -0.02 0.00 -0.01 0.02 -0.01 -0.01 0.01 28 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 29 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 31 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 32 6 0.01 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 33 6 -0.01 -0.02 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.01 34 6 -0.02 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 35 6 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 36 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 37 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 38 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 -0.01 39 6 0.00 0.01 -0.01 -0.02 0.00 0.02 0.01 0.01 0.00 40 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.01 0.01 0.00 41 6 0.00 -0.01 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 42 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.01 0.00 43 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.01 44 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 45 6 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.02 0.02 46 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.02 -0.01 0.02 47 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.02 0.00 -0.03 48 6 0.00 0.01 0.01 -0.01 0.00 0.01 0.02 -0.02 -0.02 49 6 0.00 0.01 0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.02 51 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 52 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.00 0.01 0.00 53 6 0.01 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.02 0.00 54 6 0.01 -0.01 0.02 0.02 0.00 0.00 -0.02 -0.02 -0.01 55 1 -0.01 -0.01 -0.03 0.02 0.02 0.04 0.00 0.00 0.01 56 1 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 57 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 58 1 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.01 59 1 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 60 1 -0.01 0.01 -0.03 -0.01 0.00 -0.02 0.00 0.01 -0.01 61 1 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.03 -0.03 0.01 62 1 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.01 0.02 63 1 0.00 0.00 0.00 -0.11 -0.01 0.15 -0.16 -0.01 0.18 64 1 0.00 0.00 0.00 0.11 -0.07 -0.18 0.14 -0.11 -0.23 65 1 0.00 0.00 0.00 0.22 0.19 0.10 0.29 0.23 0.13 66 1 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.06 0.02 -0.02 67 1 0.00 0.00 0.00 -0.05 -0.11 -0.03 -0.04 -0.10 -0.03 68 1 0.00 0.00 0.00 0.05 -0.02 0.02 0.04 -0.03 0.02 69 1 0.05 0.01 -0.04 0.04 0.04 0.00 -0.03 -0.05 0.02 70 1 0.03 0.00 -0.02 -0.06 -0.01 0.04 0.04 -0.01 0.02 71 1 0.05 -0.01 0.00 0.04 -0.08 0.02 -0.03 0.03 0.00 72 1 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.02 0.01 0.01 73 1 -0.02 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 0.00 74 1 -0.01 0.00 0.01 0.02 0.02 -0.01 0.02 -0.02 -0.01 75 1 0.03 -0.05 -0.03 -0.01 0.01 0.00 0.00 -0.01 -0.01 76 1 -0.02 -0.03 -0.05 0.00 0.02 0.00 -0.01 0.00 -0.01 77 1 -0.04 0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 78 1 0.02 0.00 -0.02 -0.01 0.00 0.01 0.02 0.02 0.02 79 1 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 80 1 -0.01 0.01 -0.01 -0.03 0.00 0.03 0.01 0.01 0.00 81 1 0.00 -0.01 -0.02 0.02 0.00 0.04 0.01 0.01 0.00 82 1 0.00 -0.02 -0.01 0.04 0.01 0.00 0.01 0.01 0.00 83 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.00 0.01 -0.02 84 1 -0.01 0.00 0.00 0.02 0.00 0.03 0.01 0.01 0.01 85 1 -0.18 0.05 -0.06 0.02 0.00 0.01 -0.11 0.05 -0.02 86 1 0.07 -0.07 -0.08 0.00 0.00 0.02 0.06 -0.05 -0.03 87 1 0.01 0.09 0.15 0.01 0.00 0.00 0.02 0.08 0.12 88 1 0.05 -0.22 0.20 -0.02 0.06 -0.05 0.10 -0.22 0.20 89 1 0.12 0.06 -0.24 -0.03 -0.01 0.07 0.13 0.01 -0.24 90 1 -0.23 0.21 0.11 0.05 -0.05 -0.02 -0.19 0.18 0.11 91 1 0.29 0.01 -0.26 0.09 0.02 -0.11 -0.17 -0.03 0.17 92 1 0.15 -0.08 0.39 0.04 -0.04 0.14 -0.06 0.08 -0.28 93 1 -0.34 0.04 -0.06 -0.15 0.01 -0.03 0.29 -0.05 0.02 94 1 0.04 -0.05 -0.03 0.02 -0.04 -0.02 -0.04 0.07 0.02 95 1 -0.09 0.01 0.00 -0.06 0.00 0.00 0.15 -0.02 -0.01 96 1 0.03 0.07 0.06 0.02 0.05 0.04 -0.03 -0.12 -0.07 97 1 -0.04 0.05 0.04 -0.08 0.01 0.06 0.01 -0.02 0.00 98 1 -0.02 -0.02 -0.02 -0.07 -0.03 -0.04 0.00 0.01 0.01 99 1 0.05 0.02 0.02 0.00 0.00 0.01 -0.02 0.00 0.00 100 1 0.10 0.06 -0.10 0.03 0.00 0.01 -0.02 -0.02 0.05 101 1 -0.13 -0.02 -0.03 -0.03 0.01 0.03 0.04 0.02 0.03 102 1 0.06 -0.02 0.14 0.02 -0.01 0.07 -0.01 0.01 -0.01 103 1 -0.09 -0.02 0.00 0.34 0.07 0.01 -0.12 -0.02 -0.01 104 1 0.03 0.05 -0.05 -0.14 -0.22 0.21 0.03 0.07 -0.08 105 1 0.05 -0.05 0.07 -0.20 0.18 -0.24 0.05 -0.05 0.07 106 1 -0.01 -0.02 -0.01 0.09 0.17 0.07 -0.02 -0.04 -0.03 107 1 0.00 0.01 0.02 0.01 -0.08 -0.30 -0.01 0.02 0.06 108 1 0.01 0.02 -0.02 -0.18 -0.19 0.10 0.04 0.05 -0.04 109 1 0.01 -0.02 0.01 0.01 0.03 -0.04 -0.02 0.00 0.01 110 1 0.02 0.00 0.02 0.01 0.00 -0.06 -0.01 -0.02 -0.01 111 1 0.01 0.01 0.01 0.01 -0.03 -0.02 0.00 -0.03 0.01 112 1 0.03 0.00 0.05 -0.02 -0.04 -0.08 -0.02 -0.03 -0.02 113 1 -0.02 -0.02 0.04 0.06 0.08 0.00 -0.02 -0.03 -0.02 114 1 0.03 0.00 0.01 0.00 -0.05 0.08 -0.04 -0.02 -0.01 52 53 54 ?A ?A ?A Frequencies -- 240.0832 244.2609 248.6348 Red. masses -- 1.2944 2.0838 1.7706 Frc consts -- 0.0440 0.0733 0.0645 IR Inten -- 1.6176 0.6834 3.9587 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.03 0.01 2 12 -0.01 0.00 0.01 0.02 -0.02 0.00 -0.02 -0.04 -0.03 3 8 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 4 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 5 7 0.01 0.00 0.00 0.01 -0.01 0.02 -0.02 -0.03 -0.01 6 7 -0.01 0.00 0.02 0.01 -0.03 -0.01 0.00 -0.01 0.00 7 8 0.01 0.00 0.00 -0.02 -0.01 0.01 0.01 0.02 0.00 8 6 0.00 -0.01 0.00 -0.01 -0.02 0.03 0.01 -0.02 0.01 9 6 0.00 -0.01 0.00 -0.01 -0.02 0.04 0.02 0.00 0.01 10 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 11 8 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 12 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 -0.02 0.01 13 6 -0.01 0.01 0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 14 6 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 15 8 -0.01 -0.01 -0.01 0.01 0.04 0.01 0.04 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.02 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 8 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 22 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 24 8 -0.01 0.02 -0.03 0.00 0.00 0.01 -0.03 0.03 -0.02 25 6 0.05 0.01 0.02 -0.01 0.00 0.00 0.06 0.04 0.03 26 6 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 27 6 -0.04 0.00 0.01 0.05 0.00 -0.03 0.04 -0.01 -0.01 28 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.06 0.02 -0.01 29 6 0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 30 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 31 6 0.01 0.01 -0.01 0.02 -0.02 0.00 -0.03 0.05 0.00 32 6 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.04 0.02 0.03 33 6 0.01 -0.02 0.02 0.02 0.00 -0.02 -0.03 -0.03 0.06 34 6 0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 35 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.03 -0.01 36 6 0.00 0.01 -0.02 0.00 -0.02 -0.01 0.00 0.05 0.01 37 6 0.00 0.02 0.01 0.00 0.00 0.01 0.00 0.03 -0.02 38 6 0.00 0.00 0.00 -0.03 0.04 -0.01 -0.01 0.00 0.01 39 6 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 0.01 40 6 -0.01 -0.01 0.00 0.08 -0.04 -0.01 0.00 -0.01 0.01 41 6 -0.02 0.00 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 42 6 -0.02 0.00 0.01 -0.01 0.07 0.01 -0.01 0.01 0.01 43 6 0.01 0.00 0.01 -0.04 0.04 -0.02 0.00 0.00 0.01 44 6 -0.01 0.00 -0.01 -0.01 0.06 0.03 -0.01 0.00 0.00 45 6 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 0.01 0.01 -0.03 46 6 -0.01 0.01 -0.02 -0.02 0.00 -0.02 0.03 0.01 0.01 47 6 0.00 0.01 0.04 -0.01 0.00 0.01 0.01 0.02 0.01 48 6 -0.03 0.02 0.01 0.01 0.01 0.02 -0.04 0.00 -0.05 49 6 0.03 0.00 -0.02 -0.03 -0.01 -0.02 0.00 -0.01 -0.01 50 6 0.00 0.00 -0.01 0.05 0.06 0.12 0.01 0.01 0.00 51 6 0.01 0.00 0.01 -0.04 0.01 0.01 0.01 0.00 0.01 52 6 0.02 0.02 0.02 -0.02 0.04 -0.10 0.01 0.01 0.00 53 6 -0.01 0.00 0.01 -0.05 -0.01 0.00 0.04 -0.05 0.00 54 6 0.00 0.01 -0.02 -0.05 -0.09 -0.02 0.01 0.01 -0.03 55 1 0.00 -0.01 -0.01 -0.02 -0.02 0.03 0.03 0.00 0.02 56 1 -0.01 0.01 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 57 1 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.02 58 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 -0.03 0.02 59 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 -0.02 0.01 60 1 0.01 0.00 0.01 -0.02 0.02 -0.04 0.01 -0.03 0.03 61 1 -0.02 -0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 0.02 62 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 63 1 -0.19 -0.02 0.16 0.09 0.01 -0.05 0.33 0.04 -0.04 64 1 0.12 -0.14 -0.23 -0.03 0.07 0.09 0.00 0.26 0.15 65 1 0.26 0.22 0.12 -0.08 -0.08 -0.03 -0.05 -0.14 -0.02 66 1 -0.02 -0.01 -0.01 -0.04 0.05 0.01 -0.04 0.03 0.00 67 1 -0.01 -0.04 -0.01 -0.01 -0.06 -0.04 -0.01 -0.07 -0.04 68 1 0.00 -0.02 0.01 0.07 0.01 0.01 0.06 -0.01 0.02 69 1 -0.08 -0.06 0.05 0.09 0.07 -0.07 0.12 0.11 -0.06 70 1 0.01 -0.01 0.02 -0.02 0.01 -0.03 -0.11 -0.01 0.01 71 1 -0.09 0.04 -0.02 0.10 -0.06 0.01 0.13 -0.15 0.03 72 1 0.03 0.00 0.01 -0.02 -0.01 0.00 -0.07 0.01 -0.04 73 1 0.02 0.00 -0.02 -0.02 0.00 0.02 -0.07 0.02 -0.03 74 1 0.03 0.01 -0.02 -0.02 -0.01 0.02 -0.07 0.04 0.03 75 1 0.00 -0.01 0.02 0.02 -0.01 -0.01 -0.04 0.01 0.04 76 1 0.00 -0.05 0.03 0.02 0.01 -0.03 -0.03 -0.07 0.09 77 1 0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.03 78 1 -0.01 0.00 -0.02 0.00 -0.04 -0.04 0.00 0.08 0.05 79 1 0.01 0.02 0.02 0.01 0.00 0.02 0.00 0.02 -0.02 80 1 0.01 -0.02 -0.01 0.02 -0.02 0.01 0.00 -0.02 0.00 81 1 -0.01 -0.01 -0.01 0.13 -0.11 -0.02 0.00 -0.02 0.01 82 1 -0.02 0.00 0.01 0.04 0.00 -0.01 -0.01 0.00 0.01 83 1 0.02 0.00 0.01 -0.03 0.03 -0.03 0.01 0.00 0.02 84 1 -0.02 0.00 -0.03 0.00 0.05 0.04 -0.01 -0.01 0.00 85 1 0.08 -0.06 -0.01 -0.08 0.00 -0.04 0.31 -0.06 0.09 86 1 -0.04 0.04 -0.03 0.03 -0.05 -0.04 -0.17 0.22 0.08 87 1 -0.02 -0.07 -0.14 0.00 0.02 0.05 -0.08 -0.17 -0.30 88 1 -0.09 0.18 -0.16 -0.08 0.09 -0.09 0.11 -0.12 0.14 89 1 -0.10 0.00 0.19 -0.06 0.02 0.09 0.09 -0.01 -0.16 90 1 0.15 -0.13 -0.08 0.04 -0.07 -0.05 -0.08 0.13 0.08 91 1 0.16 0.02 -0.13 0.01 0.00 0.00 0.06 0.01 -0.04 92 1 0.07 -0.06 0.28 0.00 -0.02 0.03 0.04 0.01 0.07 93 1 -0.23 0.06 0.01 -0.03 0.00 0.01 -0.04 0.04 0.00 94 1 0.00 -0.04 -0.01 0.03 -0.01 0.00 -0.08 -0.02 -0.01 95 1 -0.11 0.02 0.00 -0.03 0.01 0.03 -0.02 0.00 -0.08 96 1 0.00 0.09 0.03 0.03 0.04 0.04 -0.06 -0.02 -0.09 97 1 0.09 -0.05 -0.08 -0.04 -0.03 0.02 -0.05 0.02 0.03 98 1 0.07 0.05 0.05 -0.04 -0.05 -0.03 -0.03 -0.07 -0.04 99 1 -0.06 -0.02 -0.03 -0.01 0.01 -0.07 0.07 0.01 -0.02 100 1 -0.06 -0.03 0.05 -0.11 -0.16 0.34 -0.04 -0.04 0.07 101 1 0.09 0.02 0.00 0.38 0.17 0.23 0.12 0.02 0.02 102 1 -0.04 0.03 -0.10 -0.05 0.15 -0.15 -0.03 0.05 -0.09 103 1 -0.18 -0.03 0.00 -0.19 -0.05 0.00 -0.03 0.00 0.01 104 1 0.09 0.14 -0.11 0.03 0.11 -0.07 0.03 0.04 -0.02 105 1 0.12 -0.10 0.13 0.05 -0.07 0.14 0.04 -0.02 0.03 106 1 -0.03 -0.09 -0.04 0.06 0.05 -0.09 0.01 -0.02 -0.01 107 1 -0.01 0.06 0.16 -0.02 0.04 -0.18 0.00 0.02 0.04 108 1 0.11 0.12 -0.06 -0.09 0.04 -0.11 0.03 0.03 -0.02 109 1 -0.01 0.00 0.00 -0.05 0.03 -0.01 0.04 -0.07 0.01 110 1 -0.01 0.00 0.02 -0.07 -0.03 -0.02 0.06 -0.04 -0.02 111 1 -0.01 0.01 0.00 -0.04 -0.03 0.01 0.04 -0.08 0.01 112 1 0.00 0.03 0.02 -0.06 -0.17 -0.13 0.00 0.03 -0.03 113 1 -0.01 -0.04 -0.03 0.01 -0.02 -0.03 0.04 0.01 -0.04 114 1 0.00 0.03 -0.07 -0.11 -0.14 0.08 0.02 0.02 -0.04 55 56 57 ?A ?A ?A Frequencies -- 249.6779 251.4081 258.5537 Red. masses -- 2.4091 1.5876 2.5441 Frc consts -- 0.0885 0.0591 0.1002 IR Inten -- 4.4794 1.5261 9.4643 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.06 -0.02 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 2 12 -0.02 -0.03 0.10 -0.02 0.01 -0.03 0.08 0.02 -0.04 3 8 -0.04 -0.04 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.03 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 5 7 0.00 -0.03 0.02 0.01 0.02 0.00 0.01 0.03 -0.06 6 7 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 0.00 7 8 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 8 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.03 0.04 -0.03 9 6 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.04 0.00 0.02 10 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.04 -0.03 0.01 11 8 -0.02 0.08 -0.03 0.00 0.02 -0.01 -0.01 0.03 -0.02 12 6 -0.04 0.04 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 13 6 -0.02 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.04 14 6 0.02 0.03 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 15 8 -0.10 0.02 -0.03 -0.04 0.01 0.01 -0.05 -0.02 -0.03 16 6 0.03 0.03 -0.03 0.01 0.01 0.00 0.01 0.02 -0.02 17 8 0.01 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.00 -0.03 18 6 0.01 0.00 -0.01 0.01 -0.02 0.00 0.01 0.00 0.01 19 8 0.02 0.01 0.01 0.03 -0.02 -0.01 0.02 0.01 0.04 20 8 0.00 0.00 0.01 0.00 0.03 -0.01 0.01 -0.01 0.01 21 6 0.00 0.01 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.01 22 6 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 0.00 -0.02 23 6 0.01 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 24 8 0.00 0.01 0.00 -0.07 0.03 -0.04 -0.01 -0.01 0.00 25 6 0.00 0.00 0.00 0.09 0.04 0.04 -0.01 0.00 -0.01 26 6 0.02 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 27 6 -0.07 0.01 0.00 -0.01 0.00 0.03 -0.04 -0.01 0.05 28 6 0.12 -0.02 0.02 0.05 -0.01 0.00 0.08 -0.01 0.00 29 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 30 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 0.01 31 6 0.00 0.02 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.02 32 6 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 33 6 -0.01 -0.05 0.03 0.01 0.00 -0.02 0.01 0.06 0.01 34 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.03 0.00 0.00 35 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 36 6 0.00 0.02 -0.02 0.00 -0.02 0.00 -0.02 -0.01 0.04 37 6 0.00 0.03 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.01 38 6 0.01 0.01 -0.02 0.01 -0.01 0.00 -0.04 0.00 0.02 39 6 0.00 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 40 6 0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.07 0.00 41 6 0.04 0.01 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.01 42 6 0.04 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.01 0.01 43 6 -0.01 0.00 -0.03 0.01 -0.01 0.00 -0.02 0.02 0.04 44 6 0.02 0.01 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.02 45 6 -0.01 -0.01 -0.06 0.00 -0.01 0.01 -0.01 0.04 0.11 46 6 0.00 0.02 -0.02 -0.01 0.00 0.00 0.01 -0.03 0.01 47 6 0.03 0.02 0.04 -0.01 -0.01 0.01 -0.07 -0.02 -0.07 48 6 -0.01 0.01 -0.02 0.01 0.00 0.02 -0.02 -0.02 0.00 49 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.05 50 6 0.00 0.00 0.04 -0.01 -0.01 -0.01 0.00 0.02 -0.01 51 6 -0.03 0.00 -0.03 0.01 0.00 -0.01 0.02 0.00 0.07 52 6 -0.03 -0.02 -0.04 0.01 0.00 0.03 0.01 0.04 0.00 53 6 0.03 -0.04 0.03 -0.02 0.03 -0.01 -0.01 0.07 -0.04 54 6 0.00 -0.05 0.04 -0.01 0.01 -0.01 0.05 -0.01 -0.03 55 1 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.04 56 1 0.01 0.00 -0.01 0.00 0.00 0.03 0.01 0.01 0.03 57 1 0.05 0.03 -0.04 0.01 0.01 -0.02 0.02 0.01 -0.02 58 1 0.00 0.06 -0.04 0.00 0.02 -0.01 0.00 0.03 -0.03 59 1 0.10 0.04 0.00 0.03 0.01 0.00 0.05 0.02 -0.01 60 1 0.00 0.07 -0.04 0.00 0.02 -0.01 -0.01 0.04 -0.04 61 1 0.01 0.00 0.00 -0.02 -0.06 0.01 0.01 -0.01 -0.02 62 1 0.01 0.01 0.00 0.02 0.01 0.03 0.01 0.00 0.00 63 1 0.08 0.00 -0.04 0.52 0.04 -0.06 0.02 0.00 -0.01 64 1 -0.03 0.05 0.07 -0.01 0.40 0.24 -0.02 0.02 0.03 65 1 -0.06 -0.07 -0.02 -0.09 -0.23 -0.04 -0.05 -0.01 -0.02 66 1 -0.02 0.06 0.02 -0.13 0.09 -0.01 -0.02 0.00 -0.01 67 1 0.01 -0.04 -0.03 -0.06 -0.20 -0.08 -0.02 -0.01 0.02 68 1 0.09 0.03 0.02 0.15 -0.02 0.05 -0.02 0.00 0.00 69 1 -0.17 -0.14 0.08 -0.06 -0.08 0.05 -0.06 -0.03 0.08 70 1 0.10 0.00 -0.03 0.08 -0.01 0.03 -0.03 -0.01 0.07 71 1 -0.18 0.17 -0.05 -0.06 0.07 0.01 -0.07 0.00 0.01 72 1 0.13 0.01 0.07 0.06 -0.01 0.03 0.12 -0.02 0.06 73 1 0.17 -0.02 0.06 0.06 -0.01 0.02 0.08 -0.01 0.02 74 1 0.13 -0.09 -0.05 0.06 -0.03 -0.03 0.12 -0.02 -0.06 75 1 -0.01 -0.02 0.02 0.02 -0.01 -0.01 -0.02 0.03 0.02 76 1 -0.02 -0.08 0.04 0.01 0.01 -0.03 0.02 0.11 0.01 77 1 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.05 0.00 0.01 78 1 0.00 0.03 -0.01 0.00 -0.03 -0.02 -0.01 0.00 0.05 79 1 0.00 0.02 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 80 1 -0.02 0.05 0.01 -0.01 0.01 0.00 0.01 -0.06 -0.01 81 1 0.02 0.03 0.00 -0.03 0.04 0.01 0.04 -0.11 -0.02 82 1 0.04 0.00 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.01 83 1 -0.02 0.01 -0.05 0.01 -0.01 0.00 -0.01 0.01 0.06 84 1 0.03 0.03 0.03 0.00 0.00 0.00 -0.05 0.00 -0.06 85 1 0.28 -0.08 0.06 -0.21 0.02 -0.07 0.23 0.09 0.15 86 1 -0.21 0.23 0.05 0.14 -0.16 -0.08 -0.17 0.18 0.27 87 1 -0.13 -0.21 -0.32 0.08 0.13 0.18 -0.09 -0.09 -0.03 88 1 0.03 -0.06 0.05 -0.06 0.08 -0.08 0.11 -0.19 0.16 89 1 0.05 0.03 -0.12 -0.06 -0.01 0.12 0.11 -0.02 -0.22 90 1 -0.08 0.09 0.01 0.08 -0.08 -0.03 -0.16 0.11 0.06 91 1 0.05 -0.02 0.03 0.00 0.00 -0.01 -0.03 0.07 -0.13 92 1 0.04 0.02 0.07 0.00 -0.01 0.02 -0.07 -0.08 -0.02 93 1 0.02 0.05 0.05 -0.02 0.00 0.00 -0.18 -0.04 -0.11 94 1 -0.04 0.02 0.01 0.02 0.00 0.00 0.02 -0.09 -0.03 95 1 0.02 0.01 -0.03 -0.01 0.00 0.03 -0.12 -0.02 -0.01 96 1 -0.03 -0.02 -0.05 0.02 0.02 0.03 0.02 0.06 0.04 97 1 0.03 -0.03 -0.01 0.02 -0.02 -0.02 0.12 -0.11 -0.15 98 1 0.01 0.09 0.04 0.01 0.03 0.02 0.09 0.08 0.06 99 1 -0.09 0.00 0.04 -0.04 -0.01 0.00 -0.14 -0.03 -0.08 100 1 0.06 0.02 -0.02 0.01 0.02 -0.04 -0.03 -0.03 0.04 101 1 -0.11 0.00 0.04 -0.05 -0.02 -0.02 0.10 0.04 0.01 102 1 0.04 -0.05 0.14 0.00 -0.03 0.02 -0.02 0.07 -0.08 103 1 0.04 0.02 -0.03 -0.01 0.01 0.00 -0.03 -0.05 0.05 104 1 -0.07 -0.07 0.00 0.01 0.01 -0.02 0.06 0.07 0.07 105 1 -0.09 0.06 -0.08 0.02 -0.01 0.00 0.08 -0.06 0.12 106 1 0.00 0.05 0.00 -0.02 -0.03 0.01 0.04 0.02 -0.01 107 1 0.00 -0.05 -0.12 0.00 0.01 0.09 -0.01 0.07 -0.01 108 1 -0.09 -0.07 0.01 0.05 0.03 0.01 0.02 0.06 -0.02 109 1 0.03 -0.07 0.04 -0.02 0.04 -0.02 -0.01 0.10 -0.05 110 1 0.05 -0.02 0.04 -0.04 0.01 -0.01 -0.04 0.05 -0.03 111 1 0.03 -0.03 0.03 -0.03 0.03 -0.01 -0.01 0.08 -0.04 112 1 0.02 -0.10 0.01 0.00 0.02 0.01 0.02 0.01 -0.05 113 1 -0.03 0.00 0.07 -0.01 -0.02 -0.01 0.08 -0.02 -0.05 114 1 -0.01 -0.09 0.10 -0.01 0.02 -0.03 0.04 -0.01 -0.04 58 59 60 ?A ?A ?A Frequencies -- 260.7705 267.7935 271.8105 Red. masses -- 2.2394 3.3619 1.5880 Frc consts -- 0.0897 0.1420 0.0691 IR Inten -- 0.5369 5.3533 5.8081 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 2 12 0.00 -0.02 0.02 0.08 0.01 0.13 0.02 0.02 0.05 3 8 -0.01 -0.02 0.01 0.00 -0.02 -0.06 0.02 0.03 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 5 7 0.00 -0.02 0.00 0.02 0.03 0.04 0.01 0.00 0.01 6 7 0.00 -0.02 -0.01 0.03 0.00 0.07 0.00 0.00 0.02 7 8 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 8 6 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.02 -0.01 0.00 -0.01 -0.01 -0.06 0.00 -0.01 -0.02 10 6 0.02 -0.02 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 11 8 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 12 6 -0.01 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.01 13 6 0.00 0.00 0.00 0.00 -0.01 -0.08 0.01 0.02 -0.03 14 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 15 8 -0.02 0.01 0.00 0.05 0.01 -0.04 0.05 0.00 -0.03 16 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 17 8 0.01 0.01 0.00 -0.05 -0.04 0.07 0.00 0.01 -0.02 18 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.05 0.01 0.01 -0.04 0.01 0.02 20 8 0.00 0.00 0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 21 6 0.01 0.01 0.00 -0.04 -0.04 0.03 0.01 0.00 0.00 22 6 0.00 0.02 -0.01 -0.03 -0.04 0.06 0.01 0.00 0.02 23 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 -0.03 0.02 24 8 0.01 0.00 0.02 -0.04 0.02 -0.07 0.02 -0.01 0.01 25 6 -0.03 0.00 -0.01 0.13 0.03 0.04 -0.05 -0.04 0.02 26 6 0.00 0.02 0.00 0.00 0.01 -0.01 0.06 -0.09 -0.02 27 6 -0.01 0.01 0.00 -0.03 0.02 -0.09 -0.02 0.00 -0.02 28 6 0.03 0.00 0.00 -0.05 0.00 0.01 -0.02 0.01 0.00 29 6 0.00 0.02 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 30 6 0.00 -0.01 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 31 6 -0.01 0.06 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 32 6 -0.02 0.05 0.02 0.02 0.00 -0.02 0.01 0.00 0.00 33 6 -0.04 -0.04 0.06 -0.01 0.00 -0.03 0.00 0.00 -0.01 34 6 -0.02 -0.04 0.04 -0.03 -0.01 -0.01 -0.01 0.00 0.00 35 6 -0.01 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.05 0.04 0.00 -0.01 0.01 0.00 0.00 0.01 37 6 -0.01 0.02 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 38 6 -0.01 0.00 0.00 0.02 0.04 0.00 0.01 0.00 0.00 39 6 0.00 -0.01 0.01 0.03 0.01 -0.06 -0.02 0.02 0.00 40 6 0.01 -0.02 0.01 0.00 -0.03 -0.07 -0.03 0.03 0.00 41 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.03 0.01 0.00 42 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.02 0.00 0.00 43 6 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 44 6 0.00 0.01 0.00 -0.03 0.01 -0.02 -0.01 0.01 -0.01 45 6 0.08 0.03 0.04 0.00 0.01 0.03 0.00 0.01 0.02 46 6 0.02 0.01 0.13 -0.03 0.02 0.04 -0.01 0.01 0.02 47 6 0.00 0.02 -0.09 0.01 -0.01 -0.05 0.00 0.00 -0.03 48 6 -0.08 -0.05 -0.15 0.02 -0.03 -0.03 0.00 -0.02 -0.02 49 6 0.00 0.00 0.00 0.04 0.01 -0.04 0.01 0.00 -0.02 50 6 0.00 0.00 0.02 0.00 0.03 -0.03 0.00 0.01 0.00 51 6 0.00 0.01 0.00 -0.01 -0.05 0.09 0.01 0.00 -0.01 52 6 0.00 0.01 -0.02 -0.03 -0.02 0.03 0.00 -0.01 0.03 53 6 0.04 -0.04 0.01 0.01 0.03 0.02 0.00 0.00 0.01 54 6 0.02 -0.02 0.00 0.02 -0.01 0.03 0.00 0.00 0.01 55 1 0.02 -0.01 0.00 -0.04 -0.02 -0.09 -0.01 -0.01 -0.03 56 1 0.01 0.00 0.01 0.01 -0.01 -0.07 0.00 0.02 -0.04 57 1 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.01 58 1 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 59 1 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 60 1 0.00 0.02 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.02 61 1 0.01 0.02 -0.01 -0.06 -0.02 0.04 0.02 -0.02 0.03 62 1 0.00 0.01 -0.01 -0.06 -0.01 -0.03 0.00 -0.03 0.08 63 1 -0.06 0.00 -0.02 0.24 0.00 0.07 -0.10 -0.03 -0.02 64 1 -0.02 -0.04 0.00 0.12 0.17 -0.06 -0.03 -0.11 0.03 65 1 -0.03 0.01 -0.02 0.20 -0.01 0.08 -0.05 -0.06 0.01 66 1 0.02 -0.01 0.00 0.17 -0.17 -0.03 -0.29 0.27 0.07 67 1 0.01 0.05 0.02 0.09 0.23 0.05 -0.07 -0.55 -0.26 68 1 -0.04 0.01 -0.01 -0.21 -0.04 -0.05 0.55 -0.02 0.14 69 1 -0.03 -0.03 0.02 -0.02 0.06 -0.06 -0.02 0.03 0.00 70 1 0.03 0.01 -0.01 -0.06 0.03 -0.12 -0.06 0.00 -0.01 71 1 -0.03 0.05 0.00 -0.03 0.02 -0.10 -0.03 -0.03 -0.05 72 1 0.02 0.02 0.01 -0.08 0.01 -0.04 -0.03 0.01 -0.02 73 1 0.05 0.00 0.01 -0.05 0.00 0.01 -0.03 0.01 -0.02 74 1 0.02 -0.02 -0.01 -0.09 0.00 0.05 -0.04 0.02 0.02 75 1 -0.02 0.07 0.01 0.03 0.00 -0.04 0.01 0.00 -0.01 76 1 -0.04 -0.09 0.09 -0.02 -0.01 -0.06 0.00 0.00 -0.01 77 1 0.00 -0.09 0.06 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 78 1 0.00 0.05 0.08 0.00 -0.02 -0.01 0.00 0.00 0.00 79 1 -0.01 0.01 -0.07 -0.03 -0.02 -0.04 -0.01 -0.01 -0.01 80 1 -0.01 -0.02 0.01 0.06 0.01 -0.09 -0.02 0.04 0.00 81 1 0.02 -0.03 0.01 0.01 -0.06 -0.12 -0.05 0.04 -0.01 82 1 0.01 0.00 0.01 -0.08 -0.03 -0.03 -0.02 0.00 0.00 83 1 -0.01 0.00 0.01 -0.01 0.03 -0.03 0.01 0.00 -0.01 84 1 0.00 0.01 0.00 -0.05 0.01 -0.06 -0.02 0.01 -0.02 85 1 -0.20 0.04 -0.05 0.04 0.03 0.03 0.04 0.02 0.03 86 1 0.28 -0.22 -0.06 -0.04 0.04 0.07 -0.03 0.04 0.05 87 1 0.22 0.24 0.24 -0.02 -0.02 0.02 -0.02 -0.02 -0.01 88 1 -0.07 0.10 0.02 -0.10 0.06 -0.02 -0.03 0.01 0.01 89 1 -0.10 -0.06 0.32 -0.06 0.03 0.12 -0.01 0.01 0.04 90 1 0.22 -0.08 0.14 0.02 -0.02 0.03 0.00 0.01 0.02 91 1 0.06 0.06 -0.16 -0.03 -0.01 0.00 -0.01 0.01 -0.03 92 1 0.02 0.02 -0.03 0.00 0.04 -0.12 0.00 0.01 -0.04 93 1 -0.08 0.00 -0.13 0.09 -0.04 -0.05 0.01 -0.02 -0.04 94 1 -0.13 -0.14 -0.08 0.01 -0.01 -0.02 0.00 -0.02 -0.01 95 1 -0.08 -0.03 -0.25 0.06 -0.03 -0.04 0.00 -0.01 -0.03 96 1 -0.11 -0.08 -0.19 0.00 -0.08 -0.02 0.00 -0.02 -0.02 97 1 0.02 -0.02 -0.02 0.11 -0.03 -0.11 0.04 -0.02 -0.04 98 1 0.01 0.03 0.02 0.10 0.03 0.04 0.03 0.02 0.02 99 1 -0.04 0.00 0.00 -0.02 0.00 -0.07 -0.02 0.00 -0.02 100 1 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 101 1 0.01 0.01 0.03 0.05 0.02 -0.04 0.03 0.01 0.00 102 1 0.00 0.00 0.02 0.00 0.07 -0.05 0.00 0.03 -0.02 103 1 -0.03 0.01 0.00 0.12 -0.11 0.05 0.02 0.01 0.00 104 1 0.02 0.04 -0.02 -0.07 -0.13 0.21 0.00 -0.02 -0.01 105 1 0.02 -0.01 0.01 -0.09 0.03 0.07 0.00 0.01 -0.02 106 1 0.02 0.00 -0.03 -0.03 0.09 0.09 -0.03 -0.01 0.03 107 1 -0.01 0.02 -0.03 0.01 -0.08 -0.08 0.01 -0.02 0.04 108 1 0.00 0.03 -0.04 -0.12 -0.12 0.12 0.02 -0.02 0.03 109 1 0.05 -0.07 0.01 0.02 -0.01 0.03 0.01 -0.01 0.01 110 1 0.07 -0.02 0.00 0.02 0.04 0.06 0.01 0.01 0.02 111 1 0.04 -0.05 0.01 0.01 0.06 0.01 0.00 0.01 0.01 112 1 0.02 -0.02 -0.01 0.03 -0.03 0.02 0.01 0.00 0.02 113 1 0.02 -0.01 0.00 0.01 0.03 0.05 0.00 0.00 0.01 114 1 0.02 -0.02 0.00 0.04 -0.04 0.07 0.02 0.00 0.01 61 62 63 ?A ?A ?A Frequencies -- 276.4433 278.0509 286.0581 Red. masses -- 2.9115 3.2322 3.4644 Frc consts -- 0.1311 0.1472 0.1670 IR Inten -- 4.1838 7.8954 1.6961 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.01 0.00 0.02 0.01 0.01 -0.08 0.01 0.03 2 12 -0.06 0.00 0.02 0.00 0.05 0.10 0.02 0.02 0.05 3 8 -0.02 -0.01 0.00 -0.02 -0.03 -0.02 0.09 0.06 -0.04 4 6 0.02 0.00 -0.01 0.02 0.00 0.00 -0.06 -0.02 0.03 5 7 -0.01 -0.04 -0.10 0.03 0.03 -0.02 -0.01 -0.03 -0.02 6 7 0.02 0.04 0.09 -0.05 0.00 -0.06 -0.01 0.02 0.01 7 8 0.03 0.01 0.00 0.03 0.01 0.00 -0.11 0.00 0.04 8 6 -0.03 -0.03 -0.03 0.01 0.02 -0.01 -0.01 -0.02 0.00 9 6 -0.02 -0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 10 6 -0.02 0.02 0.04 -0.02 0.01 -0.02 -0.02 0.02 0.00 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.01 0.01 12 6 -0.01 -0.02 0.00 -0.01 -0.03 -0.03 0.08 0.05 -0.01 13 6 -0.02 -0.01 -0.01 -0.02 -0.03 -0.05 0.08 0.07 -0.01 14 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 15 8 -0.02 0.00 0.02 -0.01 -0.01 -0.01 0.14 0.00 -0.09 16 6 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.03 0.02 -0.07 17 8 0.00 0.00 0.02 -0.03 -0.02 0.05 0.03 -0.02 -0.06 18 6 -0.01 0.00 -0.01 -0.02 0.02 -0.01 0.04 -0.02 0.04 19 8 0.00 0.00 -0.02 0.03 0.02 0.01 0.01 -0.01 0.06 20 8 0.00 0.01 -0.01 -0.02 -0.02 0.00 0.04 0.01 0.02 21 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 -0.01 22 6 0.00 0.00 0.02 -0.02 -0.02 0.04 0.02 -0.03 -0.04 23 6 0.00 0.01 -0.01 -0.02 0.01 -0.02 0.03 -0.02 0.05 24 8 0.01 0.01 0.00 -0.01 0.01 -0.04 -0.05 0.00 0.00 25 6 0.01 -0.01 0.01 0.05 -0.01 0.02 0.02 -0.01 -0.01 26 6 0.04 0.01 -0.01 0.04 0.02 -0.02 -0.15 -0.03 0.03 27 6 0.01 0.01 -0.01 0.00 0.02 -0.06 -0.06 -0.02 0.02 28 6 -0.02 -0.01 0.00 -0.05 0.00 0.01 -0.02 0.02 -0.03 29 6 0.02 -0.02 -0.05 0.03 0.00 -0.02 -0.01 -0.01 -0.01 30 6 0.02 0.02 0.03 -0.02 -0.03 -0.03 0.00 0.00 0.00 31 6 -0.03 0.00 -0.01 0.02 -0.02 0.01 -0.02 0.01 -0.01 32 6 -0.01 0.03 0.06 0.03 0.00 0.01 -0.02 0.02 0.03 33 6 0.07 0.04 0.08 0.05 0.03 0.00 0.01 0.01 0.04 34 6 0.12 0.00 0.04 0.05 0.00 0.00 0.03 0.01 0.02 35 6 0.09 -0.04 -0.02 0.04 -0.03 -0.01 0.02 -0.01 0.00 36 6 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 37 6 0.05 -0.02 0.00 0.02 -0.03 -0.01 0.01 0.00 0.00 38 6 0.06 0.05 -0.02 -0.04 -0.07 -0.01 0.00 -0.01 -0.01 39 6 0.04 0.06 -0.06 -0.05 -0.03 0.08 0.01 -0.01 0.00 40 6 -0.01 0.04 -0.07 0.00 0.01 0.10 0.01 0.01 0.01 41 6 -0.02 0.00 -0.03 0.06 0.00 0.05 0.02 0.00 0.01 42 6 -0.01 -0.01 0.02 0.05 -0.01 -0.01 0.03 -0.02 0.00 43 6 0.02 0.01 -0.03 -0.02 -0.05 -0.03 -0.02 0.00 -0.03 44 6 0.00 0.00 0.01 0.03 -0.01 0.02 0.02 -0.02 0.02 45 6 0.02 0.00 0.01 -0.01 0.02 0.06 0.00 -0.01 -0.03 46 6 0.06 -0.05 -0.04 -0.02 0.00 0.02 0.03 -0.02 -0.05 47 6 -0.10 0.00 -0.01 -0.06 -0.02 -0.07 -0.02 0.00 0.00 48 6 -0.07 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.00 0.00 49 6 0.06 0.02 0.02 -0.04 0.00 0.05 0.01 0.02 0.06 50 6 0.01 0.01 0.00 0.00 -0.03 0.05 -0.01 -0.03 0.01 51 6 -0.05 -0.03 0.00 -0.01 0.07 -0.16 -0.04 0.02 -0.06 52 6 -0.04 -0.06 0.01 0.03 0.02 -0.07 -0.01 0.00 -0.06 53 6 -0.06 0.01 0.02 -0.04 0.07 -0.01 0.01 -0.04 0.02 54 6 -0.05 -0.02 0.01 0.00 0.05 0.00 -0.02 0.02 0.01 55 1 0.00 -0.01 0.01 0.01 0.01 0.04 0.01 0.01 0.00 56 1 -0.03 -0.01 0.01 -0.02 -0.03 -0.03 0.09 0.08 -0.07 57 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 58 1 0.00 -0.01 0.02 0.01 -0.01 0.02 0.05 0.02 -0.07 59 1 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 0.02 -0.09 60 1 0.03 -0.02 0.04 0.02 -0.02 0.03 -0.08 0.03 -0.13 61 1 0.00 0.00 0.01 -0.03 -0.01 0.03 0.02 -0.04 -0.04 62 1 -0.01 0.00 0.00 -0.04 -0.01 -0.02 0.07 0.01 0.00 63 1 -0.02 -0.01 0.01 0.06 -0.01 0.03 0.13 -0.01 -0.03 64 1 0.01 -0.02 -0.02 0.06 0.02 -0.05 -0.01 0.08 0.07 65 1 0.03 0.00 0.02 0.12 -0.01 0.06 -0.06 -0.05 -0.05 66 1 0.02 0.03 0.03 0.09 -0.04 0.02 -0.07 -0.11 -0.12 67 1 0.04 -0.01 -0.05 0.09 0.08 -0.04 -0.18 0.06 0.21 68 1 0.09 0.02 0.00 0.02 0.00 -0.01 -0.37 -0.07 -0.03 69 1 0.01 0.01 -0.03 0.02 0.07 -0.06 -0.10 -0.05 0.10 70 1 0.02 0.01 -0.03 -0.04 0.03 -0.11 -0.08 -0.04 0.11 71 1 0.02 0.03 0.01 0.02 0.01 -0.03 -0.13 -0.06 -0.11 72 1 -0.02 -0.01 -0.01 -0.07 -0.01 -0.04 -0.04 0.05 -0.03 73 1 -0.02 0.00 0.00 -0.05 0.00 0.01 -0.02 0.02 -0.07 74 1 -0.02 0.00 0.01 -0.07 0.00 0.05 -0.04 0.04 0.01 75 1 -0.05 0.05 0.09 0.02 0.00 0.02 -0.04 0.02 0.04 76 1 0.09 0.08 0.14 0.05 0.06 0.00 0.02 0.02 0.06 77 1 0.17 0.00 0.06 0.06 0.00 0.00 0.05 0.01 0.03 78 1 0.00 0.02 0.03 0.00 -0.02 -0.01 -0.01 0.02 0.02 79 1 0.09 0.01 0.08 0.03 -0.02 0.02 0.02 0.00 0.02 80 1 0.05 0.08 -0.08 -0.09 -0.05 0.12 0.01 -0.03 0.01 81 1 -0.03 0.05 -0.11 -0.01 0.05 0.16 0.00 0.02 0.02 82 1 -0.05 -0.03 -0.04 0.11 0.01 0.05 0.02 0.01 0.02 83 1 0.00 0.03 -0.10 0.00 -0.06 0.03 -0.01 0.00 -0.03 84 1 -0.01 0.00 -0.01 0.06 0.00 0.07 0.03 -0.01 0.03 85 1 -0.11 0.01 -0.04 0.11 0.06 0.07 -0.07 -0.03 -0.04 86 1 0.12 -0.12 -0.04 -0.09 0.09 0.14 0.05 -0.06 -0.07 87 1 0.09 0.10 0.11 -0.05 -0.05 0.01 0.03 0.03 0.01 88 1 0.17 -0.14 0.07 -0.02 -0.05 0.05 0.10 -0.04 0.00 89 1 0.10 -0.09 -0.21 0.01 0.02 -0.02 0.05 -0.04 -0.12 90 1 -0.04 0.02 -0.01 -0.06 0.03 0.04 0.00 -0.01 -0.05 91 1 -0.05 0.11 -0.10 -0.06 0.08 -0.09 -0.03 0.03 0.00 92 1 -0.11 -0.14 0.08 -0.08 -0.06 -0.07 -0.03 -0.03 0.00 93 1 -0.28 0.03 -0.05 -0.12 -0.04 -0.10 -0.05 0.00 0.00 94 1 -0.06 -0.11 0.01 -0.01 -0.10 -0.02 -0.02 -0.02 0.01 95 1 -0.24 0.02 -0.01 -0.11 -0.02 -0.04 -0.05 0.00 0.01 96 1 -0.04 0.16 -0.02 -0.01 0.03 -0.01 -0.01 0.04 0.00 97 1 0.06 0.07 0.00 -0.11 0.05 0.12 0.16 -0.10 -0.08 98 1 0.08 0.00 0.04 -0.10 -0.02 -0.04 0.09 0.24 0.18 99 1 0.09 0.03 0.04 0.04 0.00 0.09 -0.23 -0.04 0.11 100 1 -0.02 -0.02 0.04 0.00 -0.02 0.04 -0.01 0.01 -0.01 101 1 0.08 0.01 0.01 -0.04 -0.01 0.06 -0.07 -0.03 0.00 102 1 -0.01 0.03 -0.06 0.01 -0.07 0.07 0.00 -0.07 0.04 103 1 0.04 -0.05 -0.01 -0.16 0.19 -0.10 -0.10 0.05 -0.05 104 1 -0.11 -0.14 0.05 0.06 0.16 -0.33 -0.02 0.04 -0.12 105 1 -0.14 0.06 -0.01 0.08 -0.03 -0.18 -0.01 0.00 -0.04 106 1 -0.07 0.03 0.05 0.06 -0.09 -0.12 0.02 -0.01 -0.07 107 1 0.03 -0.13 -0.06 -0.03 0.09 0.02 -0.01 0.01 -0.08 108 1 -0.11 -0.14 0.07 0.11 0.12 -0.15 -0.03 0.02 -0.08 109 1 -0.06 0.00 0.03 -0.04 0.10 -0.02 0.01 -0.06 0.03 110 1 -0.08 0.00 0.08 -0.09 0.04 0.01 0.03 -0.02 0.02 111 1 -0.06 0.07 0.00 -0.05 0.09 -0.02 0.01 -0.04 0.02 112 1 -0.06 -0.06 -0.06 0.01 0.08 0.05 -0.02 0.03 0.02 113 1 -0.01 0.02 0.00 -0.03 0.02 0.00 -0.03 0.03 0.02 114 1 -0.10 -0.05 0.07 0.04 0.07 -0.05 -0.01 0.02 0.01 64 65 66 ?A ?A ?A Frequencies -- 288.8601 294.3484 306.6103 Red. masses -- 2.8128 2.3368 1.3785 Frc consts -- 0.1383 0.1193 0.0764 IR Inten -- 10.1320 1.6853 0.6874 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 2 12 -0.06 0.03 -0.07 0.02 -0.01 -0.03 0.02 0.01 0.02 3 8 0.00 0.04 0.02 -0.01 -0.03 0.01 0.00 0.02 -0.02 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 7 0.04 0.01 0.07 -0.01 0.02 -0.02 0.00 0.01 -0.01 6 7 -0.01 0.03 0.06 0.02 -0.02 0.06 0.00 -0.01 0.03 7 8 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 8 6 -0.01 -0.01 0.02 0.03 0.03 -0.03 0.01 0.01 -0.02 9 6 -0.03 -0.02 -0.02 0.03 0.00 -0.01 0.02 -0.01 -0.01 10 6 -0.04 0.02 0.01 0.05 -0.01 0.01 0.02 -0.01 0.01 11 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 13 6 -0.01 0.03 0.04 0.00 -0.03 0.01 -0.02 0.02 0.00 14 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 8 -0.01 -0.02 0.00 -0.02 0.00 0.02 0.01 -0.01 -0.01 16 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 0.02 0.00 -0.04 -0.01 0.00 0.02 0.01 0.00 -0.02 18 6 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 19 8 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 20 8 0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 21 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.01 23 6 0.02 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 24 8 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 25 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 26 6 -0.06 -0.01 0.02 0.04 0.01 -0.01 -0.03 -0.02 0.01 27 6 0.01 -0.02 0.05 0.04 0.00 0.00 -0.05 0.02 0.00 28 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 29 6 0.05 -0.01 0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 30 6 0.00 0.01 0.02 -0.02 -0.01 0.03 -0.02 -0.01 0.02 31 6 0.08 -0.03 0.02 -0.03 0.01 0.00 -0.02 0.01 0.00 32 6 0.08 -0.04 -0.03 -0.03 0.01 -0.01 -0.02 0.01 0.00 33 6 0.03 -0.03 -0.06 -0.04 0.00 -0.01 -0.02 0.00 0.00 34 6 0.00 -0.02 -0.04 -0.05 0.00 0.00 -0.02 -0.01 0.00 35 6 0.01 -0.01 0.00 -0.03 0.01 0.01 -0.01 0.01 0.00 36 6 0.04 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 37 6 0.00 -0.01 -0.02 -0.02 0.01 0.01 -0.01 0.01 0.00 38 6 0.03 0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 39 6 0.02 0.03 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 40 6 -0.01 0.03 -0.04 -0.04 -0.02 -0.02 -0.03 -0.01 -0.01 41 6 -0.02 -0.01 -0.01 -0.06 -0.03 0.02 -0.03 -0.02 0.00 42 6 0.00 -0.02 0.02 -0.04 -0.03 0.04 -0.02 -0.02 0.02 43 6 0.01 0.01 -0.03 -0.02 -0.02 -0.04 -0.01 -0.01 -0.01 44 6 0.01 -0.02 0.03 -0.02 -0.03 0.04 0.00 -0.01 0.01 45 6 -0.02 0.05 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 46 6 -0.08 0.07 0.11 0.01 -0.01 -0.01 0.01 -0.01 -0.01 47 6 -0.01 0.00 -0.08 0.03 0.00 0.05 0.01 0.00 0.02 48 6 -0.01 -0.05 -0.05 0.03 0.02 0.03 0.01 0.01 0.01 49 6 0.07 0.03 0.07 0.09 0.06 0.12 0.07 0.01 0.01 50 6 0.01 -0.02 0.02 0.01 -0.02 0.03 0.04 0.00 0.02 51 6 -0.05 0.00 -0.04 -0.06 0.03 -0.10 -0.02 0.01 -0.03 52 6 -0.02 -0.03 -0.03 -0.02 -0.03 -0.09 -0.01 -0.01 -0.03 53 6 -0.04 0.01 0.02 0.05 0.03 -0.02 0.02 0.01 -0.01 54 6 -0.05 0.01 0.02 0.07 0.03 -0.02 0.03 0.01 -0.01 55 1 -0.02 -0.02 -0.06 0.00 -0.01 -0.02 0.00 -0.01 -0.01 56 1 -0.02 0.03 0.03 0.01 -0.03 0.02 -0.03 0.02 0.00 57 1 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 58 1 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 59 1 -0.03 -0.01 0.01 0.01 0.00 0.01 -0.02 0.00 0.01 60 1 0.01 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.02 61 1 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.02 -0.01 62 1 0.04 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 0.01 63 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 64 1 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 65 1 -0.04 0.00 -0.03 0.02 0.00 0.02 -0.01 -0.01 -0.01 66 1 -0.02 -0.04 -0.05 0.02 0.04 0.04 -0.03 -0.02 -0.03 67 1 -0.07 0.04 0.10 0.05 -0.01 -0.06 -0.04 -0.02 0.04 68 1 -0.15 -0.02 -0.02 0.11 0.02 0.01 -0.06 -0.03 0.01 69 1 0.01 -0.03 0.01 0.10 0.09 -0.04 -0.14 -0.12 0.06 70 1 0.01 -0.03 0.09 -0.05 0.00 -0.01 0.10 0.01 0.00 71 1 0.02 -0.05 0.05 0.11 -0.08 0.05 -0.14 0.15 -0.04 72 1 0.02 0.01 0.01 0.00 -0.01 0.01 0.04 0.00 0.03 73 1 0.01 0.00 -0.03 0.00 0.00 0.02 0.03 0.00 0.01 74 1 0.03 0.02 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.02 75 1 0.11 -0.05 -0.05 -0.02 0.01 -0.02 -0.02 0.02 -0.01 76 1 0.03 -0.04 -0.10 -0.05 -0.01 -0.01 -0.02 0.00 0.01 77 1 -0.03 -0.01 -0.05 -0.06 -0.01 0.00 -0.02 -0.02 0.01 78 1 0.04 -0.04 -0.06 -0.02 0.01 0.02 -0.01 0.00 0.02 79 1 0.00 -0.01 -0.02 -0.03 0.00 -0.02 -0.01 0.00 -0.01 80 1 0.03 0.04 -0.05 0.00 -0.01 -0.03 0.00 -0.01 -0.02 81 1 -0.03 0.04 -0.07 -0.05 -0.02 -0.05 -0.03 -0.01 -0.02 82 1 -0.04 -0.03 -0.02 -0.07 -0.05 0.01 -0.04 -0.03 0.00 83 1 0.00 0.02 -0.07 -0.02 -0.01 -0.04 -0.01 -0.01 0.00 84 1 0.00 -0.02 0.01 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 85 1 0.28 0.09 0.12 -0.05 -0.01 -0.01 -0.03 -0.01 -0.01 86 1 -0.23 0.27 0.21 0.05 -0.06 -0.02 0.03 -0.04 -0.01 87 1 -0.16 -0.16 -0.12 0.04 0.04 0.04 0.03 0.03 0.02 88 1 -0.23 0.06 0.05 0.03 0.01 -0.02 0.03 -0.01 -0.01 89 1 -0.08 0.14 0.23 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 90 1 -0.03 0.09 0.15 0.02 -0.03 -0.02 0.01 -0.02 -0.02 91 1 0.02 0.05 -0.11 0.02 -0.07 0.08 0.01 -0.03 0.03 92 1 0.00 0.01 -0.06 0.04 0.04 0.03 0.01 0.01 0.02 93 1 -0.04 -0.05 -0.12 0.09 0.02 0.08 0.03 0.01 0.03 94 1 -0.01 -0.10 -0.04 0.03 0.09 0.01 0.01 0.03 0.00 95 1 -0.03 -0.03 -0.11 0.08 0.01 0.06 0.03 0.01 0.02 96 1 -0.01 -0.05 -0.04 0.02 -0.01 0.04 0.01 0.00 0.01 97 1 0.06 0.11 0.04 0.33 -0.03 -0.15 -0.23 0.33 0.23 98 1 0.08 0.02 0.08 0.26 0.33 0.36 -0.09 -0.40 -0.22 99 1 0.12 0.03 0.12 -0.20 -0.03 0.21 0.56 0.11 0.00 100 1 -0.02 -0.04 0.06 -0.03 -0.06 0.08 -0.01 -0.07 0.09 101 1 0.07 -0.01 0.03 0.10 -0.01 0.04 0.15 0.03 0.05 102 1 -0.01 0.00 -0.04 -0.02 0.02 -0.04 0.00 0.06 -0.07 103 1 -0.06 0.00 -0.04 -0.13 0.09 -0.07 -0.05 0.03 -0.02 104 1 -0.06 -0.05 -0.07 -0.05 0.02 -0.19 -0.01 0.01 -0.07 105 1 -0.08 0.03 -0.03 -0.05 0.02 -0.10 -0.01 0.00 -0.03 106 1 -0.03 -0.01 -0.02 0.03 -0.04 -0.09 0.01 -0.01 -0.03 107 1 0.01 -0.07 -0.06 -0.01 -0.05 -0.14 -0.01 -0.01 -0.04 108 1 -0.07 -0.06 -0.01 -0.08 -0.03 -0.10 -0.02 0.00 -0.03 109 1 -0.04 0.02 0.01 0.05 0.01 -0.02 0.02 0.00 0.00 110 1 -0.06 -0.01 0.03 0.06 0.04 -0.02 0.03 0.02 0.00 111 1 -0.05 0.02 0.01 0.05 0.03 -0.02 0.03 0.01 -0.01 112 1 -0.04 -0.01 0.01 0.03 0.06 -0.05 0.01 0.03 -0.02 113 1 -0.05 0.03 0.02 0.11 0.05 -0.04 0.06 0.02 -0.02 114 1 -0.05 0.00 0.04 0.09 0.02 -0.01 0.05 0.01 -0.01 67 68 69 ?A ?A ?A Frequencies -- 314.7018 319.5199 324.7469 Red. masses -- 4.6129 3.3174 3.9715 Frc consts -- 0.2692 0.1995 0.2468 IR Inten -- 4.5496 3.9929 7.6597 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 0.04 0.02 -0.01 -0.01 -0.02 -0.03 -0.01 -0.07 2 12 -0.08 0.08 0.06 0.05 0.05 -0.06 0.05 0.14 -0.06 3 8 -0.09 0.11 0.03 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.08 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.03 5 7 0.00 0.05 0.00 0.01 0.04 0.11 0.00 -0.01 -0.01 6 7 0.04 -0.04 -0.01 -0.02 0.01 -0.01 -0.03 0.04 0.00 7 8 0.18 0.02 0.04 0.00 0.00 -0.01 0.06 0.00 -0.04 8 6 0.05 0.06 -0.02 0.00 0.02 0.04 -0.02 -0.01 0.01 9 6 0.03 0.02 -0.01 -0.02 0.02 -0.03 -0.03 0.03 0.01 10 6 0.06 -0.03 -0.01 -0.02 0.01 -0.02 -0.06 0.03 0.01 11 8 -0.08 -0.06 -0.07 0.00 0.02 0.01 -0.01 -0.01 0.03 12 6 -0.07 0.02 -0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 13 6 -0.09 0.06 -0.04 0.00 0.00 0.01 -0.02 0.01 0.00 14 6 -0.01 -0.07 0.01 0.00 0.01 0.00 -0.03 0.02 0.03 15 8 -0.06 0.05 -0.02 0.00 0.01 0.02 0.03 -0.02 -0.01 16 6 0.05 -0.04 0.07 -0.02 0.00 0.00 -0.10 -0.01 0.03 17 8 0.04 0.00 -0.07 -0.02 0.00 0.01 -0.04 -0.01 0.00 18 6 0.04 -0.01 0.00 -0.01 0.02 0.02 0.00 0.03 0.05 19 8 0.04 -0.01 -0.01 0.02 0.03 0.04 0.04 0.07 0.10 20 8 0.04 0.00 0.05 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 21 6 0.02 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 22 6 0.03 -0.02 -0.03 -0.02 -0.01 0.01 -0.02 -0.04 0.02 23 6 0.04 -0.02 0.06 -0.01 0.00 -0.02 -0.01 0.00 -0.03 24 8 -0.03 0.01 0.01 0.00 -0.02 -0.02 -0.02 -0.04 -0.04 25 6 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.02 -0.02 0.01 26 6 -0.10 -0.07 0.03 0.04 0.01 -0.02 0.04 0.02 -0.02 27 6 0.01 -0.01 -0.05 0.01 0.00 0.02 0.02 0.00 -0.01 28 6 -0.09 0.00 -0.02 0.04 -0.01 0.01 0.06 0.00 0.05 29 6 -0.01 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 -0.01 30 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.01 0.00 0.01 0.00 0.03 0.00 -0.01 -0.01 32 6 -0.02 -0.01 0.02 -0.01 -0.10 0.12 0.03 0.11 -0.06 33 6 -0.01 0.02 0.01 0.00 0.04 0.06 0.02 -0.01 -0.01 34 6 -0.01 0.04 0.00 0.02 0.16 0.02 0.00 -0.12 0.04 35 6 -0.01 0.00 0.01 -0.02 0.00 0.04 0.02 0.00 -0.01 36 6 -0.01 0.01 0.00 0.02 0.04 -0.01 -0.02 -0.05 0.00 37 6 -0.01 -0.02 0.01 -0.02 -0.05 0.02 0.03 0.05 -0.02 38 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 39 6 0.03 -0.05 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.00 40 6 0.01 -0.02 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.01 41 6 -0.03 0.03 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 43 6 -0.03 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 45 6 0.00 -0.01 -0.03 -0.02 -0.06 -0.15 -0.02 0.00 0.06 46 6 0.01 0.00 -0.02 0.05 0.05 -0.06 -0.01 -0.04 -0.04 47 6 -0.01 -0.01 -0.02 -0.06 -0.02 -0.15 0.04 0.04 0.07 48 6 0.01 -0.01 0.02 0.00 -0.09 0.00 -0.03 0.04 -0.05 49 6 -0.01 0.00 0.00 0.03 0.02 0.03 0.00 0.01 0.01 50 6 -0.01 -0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 51 6 -0.01 0.01 0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 52 6 -0.01 0.04 -0.04 0.01 0.00 0.01 0.01 0.01 0.01 53 6 0.12 0.01 -0.04 0.07 -0.05 0.00 0.12 -0.13 0.00 54 6 0.01 -0.17 0.03 -0.03 -0.01 0.02 -0.12 -0.08 0.04 55 1 -0.01 0.01 0.01 -0.03 0.01 -0.06 0.00 0.04 0.00 56 1 -0.15 0.06 -0.07 0.02 -0.01 0.01 -0.03 0.01 0.00 57 1 0.00 -0.06 0.04 -0.01 0.01 0.00 -0.05 0.02 0.03 58 1 0.05 -0.06 0.08 -0.04 0.00 0.00 -0.19 -0.01 0.03 59 1 -0.02 -0.05 0.05 -0.02 0.00 0.01 -0.14 -0.01 0.06 60 1 0.09 -0.07 0.10 -0.01 0.00 0.02 -0.03 -0.03 0.12 61 1 0.03 -0.04 -0.03 -0.02 0.00 0.01 -0.02 -0.03 0.02 62 1 0.06 0.00 0.05 -0.03 -0.02 -0.02 -0.03 -0.03 -0.04 63 1 0.00 -0.02 -0.02 0.00 0.00 0.02 0.02 -0.03 0.02 64 1 -0.01 -0.03 0.04 0.01 0.01 -0.02 0.03 -0.01 -0.04 65 1 -0.05 -0.02 -0.03 0.03 0.01 0.02 0.07 -0.03 0.03 66 1 -0.12 -0.05 -0.11 0.05 0.01 0.03 0.05 0.00 0.03 67 1 -0.16 -0.13 0.12 0.06 0.03 -0.05 0.07 0.04 -0.05 68 1 -0.16 -0.10 0.04 0.07 0.02 -0.01 0.06 0.02 -0.02 69 1 0.07 0.03 -0.16 0.00 -0.04 0.01 0.04 0.02 -0.04 70 1 -0.05 -0.02 0.00 0.05 0.00 0.01 0.00 0.00 0.00 71 1 0.08 -0.11 0.00 0.00 0.03 0.02 0.05 -0.03 0.02 72 1 -0.15 0.05 -0.10 0.06 -0.02 0.05 0.11 -0.03 0.13 73 1 -0.08 0.00 -0.08 0.03 0.00 0.03 0.05 0.00 0.08 74 1 -0.16 0.03 0.08 0.06 -0.01 -0.03 0.12 -0.01 -0.04 75 1 -0.02 -0.03 0.03 -0.04 -0.20 0.18 0.05 0.21 -0.10 76 1 -0.01 0.03 0.01 0.00 0.04 0.05 0.02 0.00 0.00 77 1 0.00 0.06 -0.01 0.06 0.27 -0.02 -0.02 -0.22 0.07 78 1 -0.01 0.02 0.01 0.03 0.05 -0.01 -0.02 -0.05 0.00 79 1 -0.02 -0.02 0.00 -0.03 -0.05 0.00 0.03 0.06 0.00 80 1 0.04 -0.07 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.01 81 1 0.01 -0.03 0.01 -0.03 -0.01 -0.02 -0.02 0.01 0.01 82 1 -0.06 0.08 0.03 -0.01 -0.04 -0.01 0.00 0.00 0.00 83 1 -0.02 0.02 0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 84 1 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 85 1 -0.04 -0.04 -0.02 -0.14 -0.21 -0.11 0.01 0.07 0.03 86 1 0.03 -0.04 -0.06 0.05 -0.05 -0.32 -0.05 0.00 0.12 87 1 0.02 0.01 -0.02 0.00 -0.05 -0.17 -0.04 -0.01 0.09 88 1 0.03 0.01 -0.02 0.09 0.09 -0.07 0.02 -0.04 -0.02 89 1 0.01 -0.01 -0.03 0.06 0.06 -0.08 0.01 -0.03 -0.08 90 1 0.01 -0.01 -0.03 0.01 0.01 -0.11 -0.05 -0.04 -0.06 91 1 -0.02 0.01 -0.01 -0.07 0.13 -0.18 0.05 -0.03 0.07 92 1 -0.02 0.00 -0.05 -0.07 0.01 -0.21 0.05 0.02 0.11 93 1 0.01 -0.03 -0.03 -0.08 -0.15 -0.24 0.04 0.10 0.11 94 1 0.02 0.00 0.00 0.02 -0.14 -0.01 -0.07 0.01 0.00 95 1 0.02 -0.01 0.02 -0.01 -0.08 -0.06 -0.03 0.04 -0.07 96 1 0.02 -0.02 0.03 0.01 -0.11 0.04 -0.05 0.05 -0.09 97 1 0.07 -0.07 -0.06 0.01 0.08 0.02 0.02 -0.01 -0.02 98 1 0.04 0.09 0.07 0.03 0.00 0.03 0.01 0.04 0.03 99 1 -0.12 -0.03 0.01 0.08 0.02 0.06 -0.04 -0.01 0.02 100 1 0.01 0.03 -0.06 0.01 -0.04 0.05 0.01 0.00 -0.01 101 1 -0.07 -0.03 -0.05 0.05 0.01 0.04 -0.02 0.00 0.00 102 1 0.00 -0.02 0.02 0.01 0.02 0.00 0.00 -0.01 0.02 103 1 -0.03 -0.02 0.03 0.00 0.01 -0.01 -0.02 0.01 0.00 104 1 0.00 0.04 0.05 0.01 0.00 -0.02 0.00 0.01 -0.02 105 1 0.01 0.00 0.07 0.01 -0.01 -0.02 0.00 0.00 -0.01 106 1 0.04 0.00 -0.06 -0.01 -0.01 0.01 0.00 -0.01 -0.01 107 1 -0.03 0.05 -0.06 0.00 0.01 0.03 0.00 0.03 0.04 108 1 -0.03 0.07 -0.08 0.03 0.01 0.01 0.03 0.04 -0.01 109 1 0.12 -0.03 -0.04 0.08 -0.08 -0.01 0.12 -0.22 0.02 110 1 0.17 0.04 -0.08 0.13 -0.01 -0.06 0.25 -0.05 -0.08 111 1 0.11 -0.05 -0.03 0.06 -0.13 0.02 0.12 -0.24 0.03 112 1 0.09 -0.28 -0.01 0.00 -0.03 0.03 -0.04 -0.18 0.03 113 1 -0.03 -0.16 0.05 -0.07 -0.02 0.03 -0.17 -0.09 0.06 114 1 -0.09 -0.18 0.09 -0.04 -0.01 0.02 -0.22 -0.08 0.08 70 71 72 ?A ?A ?A Frequencies -- 325.9273 328.5099 335.9570 Red. masses -- 3.3039 3.2041 3.4419 Frc consts -- 0.2068 0.2037 0.2289 IR Inten -- 3.2719 7.2307 7.5997 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.02 -0.10 0.04 0.00 0.10 0.03 0.00 0.03 2 12 0.03 -0.04 0.03 -0.01 0.03 -0.05 0.07 -0.03 -0.02 3 8 0.00 0.02 -0.03 0.01 -0.04 0.02 -0.03 0.02 0.01 4 6 -0.02 0.04 -0.04 0.01 -0.03 0.04 0.02 -0.01 0.01 5 7 0.00 0.00 0.01 0.00 0.01 -0.01 0.03 0.02 0.14 6 7 0.03 0.02 0.07 0.02 0.03 0.06 0.00 0.00 -0.01 7 8 0.05 -0.01 -0.06 -0.10 0.00 0.05 0.00 0.00 0.01 8 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.05 9 6 -0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.02 -0.02 -0.03 10 6 0.01 0.01 0.02 -0.01 0.02 0.02 -0.02 0.00 -0.02 11 8 0.00 0.00 0.05 0.02 0.01 -0.04 -0.02 0.00 -0.04 12 6 0.00 -0.02 0.01 0.01 0.01 0.01 -0.03 -0.01 -0.01 13 6 -0.01 -0.01 -0.02 0.02 -0.01 0.04 -0.03 0.00 0.00 14 6 -0.03 0.05 0.04 0.04 -0.03 -0.05 0.01 0.00 -0.01 15 8 0.03 0.00 0.03 -0.04 -0.01 -0.01 -0.04 0.02 0.02 16 6 -0.13 -0.01 0.04 0.14 0.02 -0.05 0.06 0.00 0.00 17 8 0.01 0.00 0.00 -0.03 0.00 0.02 0.02 0.01 -0.01 18 6 -0.01 -0.01 -0.03 -0.02 0.01 0.02 0.00 -0.01 -0.02 19 8 -0.03 -0.02 -0.05 -0.01 0.03 0.04 0.01 -0.03 -0.05 20 8 0.01 0.02 0.00 -0.01 0.00 -0.04 -0.01 0.00 0.03 21 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.02 0.00 22 6 0.01 0.00 0.01 -0.02 -0.01 0.02 0.01 0.01 -0.01 23 6 0.01 -0.01 0.02 -0.01 0.00 -0.04 0.01 -0.01 0.02 24 8 0.00 0.02 0.01 0.00 -0.02 -0.02 0.01 0.01 0.01 25 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 26 6 -0.01 -0.03 0.01 0.08 0.04 -0.02 -0.03 -0.04 0.01 27 6 0.03 0.00 -0.03 -0.03 0.00 0.05 0.01 0.00 -0.01 28 6 0.09 -0.01 0.07 -0.08 0.00 -0.07 -0.03 0.00 -0.01 29 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.06 30 6 0.02 0.02 0.03 0.01 0.01 0.03 0.00 0.01 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.03 0.03 32 6 0.00 -0.02 0.02 0.01 0.00 -0.01 0.06 0.14 -0.01 33 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.03 0.04 34 6 0.01 0.03 0.00 0.00 -0.01 0.00 -0.03 -0.11 0.10 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 36 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.08 0.02 37 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.06 0.00 38 6 0.02 0.02 0.02 0.01 0.01 0.02 0.00 0.01 0.00 39 6 0.12 -0.09 0.02 0.09 -0.08 0.01 0.02 -0.01 -0.01 40 6 0.04 0.01 0.06 0.02 0.00 0.04 0.00 0.01 0.00 41 6 -0.05 0.12 0.08 -0.06 0.09 0.07 -0.01 0.02 0.00 42 6 0.01 0.01 0.02 0.00 0.00 0.02 0.00 0.00 0.00 43 6 -0.03 0.04 0.01 -0.03 0.03 0.01 0.00 0.01 0.00 44 6 0.03 -0.04 0.00 0.02 -0.03 0.00 0.01 -0.01 0.01 45 6 0.00 0.00 -0.02 0.00 0.01 0.00 -0.09 -0.08 0.01 46 6 0.00 0.01 0.00 0.00 0.01 0.01 0.02 -0.03 -0.17 47 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.04 0.07 -0.03 48 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.10 49 6 -0.02 -0.07 -0.02 0.01 -0.05 -0.02 0.01 0.00 0.02 50 6 -0.05 -0.03 -0.12 -0.03 -0.03 -0.09 0.00 -0.01 -0.01 51 6 -0.05 0.04 0.01 -0.05 0.03 0.01 0.00 0.00 0.01 52 6 -0.03 0.01 -0.12 -0.02 0.01 -0.10 -0.01 0.00 -0.01 53 6 -0.04 0.02 0.02 0.05 -0.03 0.00 -0.07 0.02 0.02 54 6 0.01 0.03 0.02 -0.04 -0.04 0.03 0.03 0.08 -0.01 55 1 -0.01 -0.01 -0.05 -0.01 0.02 -0.03 -0.02 -0.03 -0.06 56 1 -0.04 -0.01 -0.02 0.06 -0.01 0.04 -0.05 0.00 0.00 57 1 -0.06 0.04 0.03 0.07 -0.03 -0.04 0.02 0.00 -0.01 58 1 -0.25 0.00 0.03 0.27 0.02 -0.05 0.09 0.00 0.00 59 1 -0.17 -0.01 0.07 0.20 0.02 -0.08 0.08 0.00 -0.01 60 1 -0.05 -0.03 0.13 0.04 0.05 -0.17 0.04 0.01 -0.03 61 1 0.01 0.00 0.01 -0.02 0.00 0.02 0.00 0.01 -0.01 62 1 0.01 0.00 0.04 -0.03 -0.01 -0.02 0.01 0.00 0.03 63 1 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.02 0.01 0.00 64 1 0.00 -0.02 0.01 0.02 0.00 -0.03 -0.02 0.01 0.01 65 1 -0.01 -0.03 0.00 0.05 -0.01 0.03 -0.03 0.03 -0.01 66 1 -0.05 0.02 -0.01 0.05 0.07 0.08 -0.04 -0.02 -0.04 67 1 -0.04 -0.10 0.00 0.10 0.03 -0.10 -0.05 -0.08 0.02 68 1 0.03 -0.03 0.03 0.17 0.07 -0.01 -0.03 -0.06 0.03 69 1 0.06 0.05 -0.07 -0.09 -0.08 0.12 0.02 0.01 -0.04 70 1 -0.01 0.01 -0.05 0.05 0.00 0.04 0.00 0.00 -0.01 71 1 0.07 -0.02 0.01 -0.10 0.08 0.00 0.03 -0.01 0.02 72 1 0.16 -0.06 0.18 -0.14 0.04 -0.17 -0.06 0.00 -0.06 73 1 0.07 0.00 0.13 -0.06 0.00 -0.12 -0.03 0.00 -0.01 74 1 0.18 -0.02 -0.06 -0.15 0.01 0.04 -0.06 0.00 0.02 75 1 0.00 -0.04 0.03 0.01 0.00 -0.01 0.08 0.25 -0.06 76 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.05 0.00 77 1 0.01 0.05 -0.01 0.00 -0.01 0.00 -0.05 -0.21 0.14 78 1 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.09 0.01 79 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 -0.01 80 1 0.18 -0.19 0.01 0.15 -0.16 0.00 0.03 -0.03 -0.01 81 1 0.04 0.01 0.05 0.02 0.00 0.04 0.00 0.01 0.00 82 1 -0.10 0.22 0.10 -0.10 0.17 0.08 -0.02 0.03 0.01 83 1 -0.04 0.04 0.00 -0.03 0.03 0.01 -0.01 0.01 -0.01 84 1 0.04 -0.05 0.02 0.02 -0.04 0.00 0.01 -0.01 0.01 85 1 -0.01 -0.02 -0.01 0.02 0.01 0.01 -0.16 -0.07 -0.02 86 1 0.01 0.00 -0.04 -0.01 0.02 0.01 -0.08 -0.05 -0.06 87 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.13 -0.10 0.07 88 1 0.00 0.01 0.00 -0.02 0.00 0.01 0.15 0.05 -0.16 89 1 0.00 0.01 0.01 0.00 0.01 0.02 0.09 0.03 -0.26 90 1 0.01 0.01 0.00 0.00 0.01 0.02 -0.13 -0.10 -0.30 91 1 -0.01 0.02 -0.03 0.00 0.00 0.01 0.07 0.08 -0.07 92 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.06 0.11 -0.02 93 1 -0.03 -0.02 -0.04 0.01 0.01 0.01 0.03 0.03 -0.07 94 1 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.09 -0.16 -0.03 95 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.24 96 1 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.07 -0.10 -0.12 97 1 -0.04 -0.11 0.02 -0.09 0.02 0.08 0.01 0.01 0.01 98 1 -0.04 -0.09 -0.05 -0.05 -0.19 -0.11 0.01 0.01 0.02 99 1 -0.03 -0.06 -0.07 0.16 -0.01 -0.05 0.01 0.00 0.03 100 1 -0.06 0.14 -0.19 -0.04 0.09 -0.13 -0.01 0.00 0.00 101 1 -0.15 -0.13 -0.22 -0.09 -0.10 -0.16 0.00 -0.02 -0.01 102 1 -0.04 -0.08 -0.09 -0.03 -0.05 -0.08 -0.01 -0.02 -0.02 103 1 -0.09 0.03 0.01 -0.09 0.04 0.01 0.00 -0.01 0.00 104 1 -0.05 0.03 -0.02 -0.04 0.03 -0.03 0.00 0.00 0.01 105 1 -0.05 0.04 0.04 -0.04 0.03 0.03 0.00 0.00 0.01 106 1 0.08 -0.02 -0.13 0.07 -0.03 -0.11 0.00 0.01 -0.01 107 1 -0.01 -0.01 -0.21 -0.01 0.00 -0.15 0.00 -0.01 -0.03 108 1 -0.14 0.03 -0.17 -0.10 0.05 -0.15 -0.02 -0.01 0.00 109 1 -0.04 0.02 0.02 0.05 -0.08 0.01 -0.06 0.07 -0.01 110 1 -0.06 0.01 0.05 0.11 0.00 -0.02 -0.12 -0.01 0.02 111 1 -0.03 0.06 0.01 0.06 -0.06 0.01 -0.09 0.03 0.01 112 1 -0.01 0.05 0.01 -0.01 -0.10 0.01 -0.01 0.15 0.03 113 1 0.02 0.04 0.01 -0.06 -0.04 0.04 0.02 0.09 -0.01 114 1 0.03 0.03 0.01 -0.10 -0.05 0.06 0.11 0.09 -0.04 73 74 75 ?A ?A ?A Frequencies -- 341.6381 347.5934 353.7217 Red. masses -- 6.0727 3.3354 4.7130 Frc consts -- 0.4176 0.2374 0.3474 IR Inten -- 17.7035 3.1256 5.3358 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 2 12 0.28 0.00 -0.06 -0.01 0.01 -0.02 0.01 0.01 0.03 3 8 -0.09 0.06 0.04 0.00 0.00 0.00 0.00 -0.02 -0.02 4 6 0.05 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 5 7 -0.03 -0.11 -0.05 0.01 0.02 0.02 -0.01 0.02 -0.03 6 7 -0.03 0.04 0.04 0.05 0.02 0.17 -0.01 0.03 0.01 7 8 0.08 0.00 0.02 -0.01 0.00 0.00 -0.06 0.00 -0.02 8 6 -0.09 -0.12 0.02 0.01 0.02 -0.02 0.00 0.03 -0.01 9 6 -0.05 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.04 0.00 10 6 -0.09 0.02 0.04 0.03 -0.01 0.05 -0.02 0.04 0.00 11 8 -0.07 0.02 -0.07 0.00 0.00 0.00 0.03 0.01 0.03 12 6 -0.08 0.02 -0.04 0.00 0.00 0.01 0.02 -0.02 0.01 13 6 -0.09 0.02 -0.02 0.00 0.00 0.01 0.01 -0.02 0.00 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 15 8 -0.09 0.06 0.00 -0.01 0.00 0.01 0.02 -0.03 0.00 16 6 0.08 -0.01 0.03 0.01 0.00 0.00 0.01 0.01 -0.01 17 8 0.01 0.00 -0.04 0.01 0.00 -0.01 0.07 0.00 0.12 18 6 0.02 0.01 0.01 0.01 0.00 0.00 0.06 -0.02 -0.03 19 8 0.08 0.03 0.03 0.00 -0.01 -0.02 0.18 -0.06 -0.11 20 8 0.01 -0.03 0.04 0.01 0.00 0.02 -0.15 -0.11 0.11 21 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.04 -0.03 22 6 0.00 -0.01 -0.02 0.01 -0.01 -0.01 -0.05 0.12 -0.10 23 6 0.02 -0.01 0.02 0.00 0.01 0.01 0.00 -0.03 0.00 24 8 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.05 -0.03 0.03 25 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.10 0.24 -0.02 26 6 -0.03 -0.06 0.01 -0.03 0.00 0.00 -0.02 -0.16 -0.05 27 6 -0.01 0.00 -0.04 0.01 -0.01 0.02 0.01 0.00 0.00 28 6 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 29 6 -0.02 -0.02 -0.03 0.00 0.00 0.01 0.00 0.01 -0.01 30 6 0.00 0.02 0.01 -0.01 0.03 0.06 -0.01 0.01 0.01 31 6 -0.03 0.03 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.01 32 6 -0.04 -0.06 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 33 6 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.02 0.00 -0.01 34 6 0.01 0.05 -0.05 -0.01 0.00 0.01 0.02 0.00 -0.01 35 6 0.00 0.00 -0.03 -0.01 0.00 0.01 0.02 -0.01 -0.01 36 6 0.00 0.05 -0.02 0.00 -0.01 0.01 0.01 0.00 -0.01 37 6 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 38 6 0.01 0.01 0.00 0.02 0.02 0.03 0.00 -0.01 0.00 39 6 0.01 0.03 0.01 -0.06 0.12 0.09 0.00 -0.01 0.00 40 6 0.01 0.02 0.01 0.02 -0.02 0.05 -0.02 0.00 0.01 41 6 0.03 0.00 0.01 0.09 -0.13 0.03 -0.02 0.00 0.01 42 6 0.01 0.01 0.00 -0.04 0.02 0.04 -0.02 0.00 0.00 43 6 0.01 -0.01 -0.02 0.04 -0.05 -0.01 0.00 0.00 0.00 44 6 0.01 0.01 0.00 -0.06 0.07 -0.02 -0.01 -0.01 0.00 45 6 0.05 0.04 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 46 6 0.00 0.01 0.09 0.01 0.00 -0.02 -0.01 0.00 0.02 47 6 -0.02 -0.04 0.04 0.00 0.01 -0.01 -0.01 -0.01 0.01 48 6 0.02 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 49 6 -0.02 -0.02 -0.02 -0.07 -0.08 -0.16 0.01 0.00 0.01 50 6 -0.01 0.01 -0.01 -0.01 0.11 -0.06 0.00 0.00 -0.01 51 6 -0.02 0.00 -0.04 -0.05 0.03 -0.13 -0.01 0.01 -0.01 52 6 0.00 -0.02 -0.01 0.03 -0.08 -0.02 0.00 0.01 0.00 53 6 -0.07 -0.15 0.08 0.03 0.01 0.00 0.06 -0.01 -0.02 54 6 -0.04 0.18 -0.02 0.01 -0.04 0.02 -0.06 -0.03 0.02 55 1 0.03 -0.03 0.01 -0.04 -0.03 -0.09 -0.01 0.05 0.00 56 1 -0.11 0.03 -0.04 0.00 0.00 0.01 0.01 -0.02 0.02 57 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 58 1 0.09 -0.01 0.03 0.01 0.00 0.00 0.02 0.01 -0.02 59 1 0.07 -0.01 0.02 0.01 0.00 0.00 0.03 0.01 -0.01 60 1 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.03 61 1 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.07 0.13 -0.11 62 1 0.01 -0.01 0.03 0.01 0.01 -0.01 0.02 0.00 0.04 63 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.05 0.16 0.19 64 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.12 0.32 0.01 65 1 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.14 0.42 -0.06 66 1 -0.04 -0.05 -0.07 0.01 -0.03 -0.03 -0.07 -0.10 -0.16 67 1 -0.06 -0.10 0.02 -0.02 0.05 0.05 -0.06 -0.28 -0.11 68 1 -0.06 -0.09 0.03 -0.10 -0.01 -0.01 0.03 -0.23 0.07 69 1 0.02 0.01 -0.11 0.02 -0.01 0.00 0.02 0.00 -0.01 70 1 -0.02 -0.01 -0.02 0.01 -0.01 0.02 0.02 0.00 0.00 71 1 0.04 -0.03 0.00 0.02 -0.01 0.02 0.02 -0.01 0.02 72 1 -0.07 0.00 -0.06 0.00 0.00 0.00 0.02 -0.01 0.01 73 1 -0.05 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.02 74 1 -0.08 0.00 0.03 0.00 0.00 0.00 0.02 -0.01 -0.02 75 1 -0.06 -0.11 0.03 0.01 0.01 0.00 0.00 -0.02 0.00 76 1 -0.02 -0.05 0.02 0.00 0.01 -0.01 0.02 0.00 0.00 77 1 0.03 0.11 -0.07 -0.01 -0.01 0.01 0.02 0.00 -0.01 78 1 0.00 0.06 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 79 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 80 1 0.00 0.03 0.02 -0.12 0.20 0.12 0.00 -0.02 0.00 81 1 0.01 0.03 0.01 0.04 -0.05 0.02 -0.03 0.01 0.01 82 1 0.04 -0.02 0.00 0.17 -0.23 0.01 -0.02 0.01 0.01 83 1 0.01 -0.01 -0.03 0.04 -0.05 -0.02 0.00 -0.01 0.01 84 1 0.01 0.00 0.01 -0.07 0.07 -0.04 -0.01 -0.01 0.00 85 1 0.05 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.03 0.00 86 1 0.07 -0.01 0.02 -0.01 -0.01 -0.03 0.00 0.01 0.03 87 1 0.10 0.09 -0.03 -0.02 -0.02 0.00 0.01 0.01 0.01 88 1 -0.06 -0.04 0.09 0.02 0.02 -0.02 -0.03 -0.02 0.02 89 1 -0.05 -0.04 0.13 0.02 0.01 -0.03 -0.01 0.00 0.03 90 1 0.08 0.05 0.16 -0.01 -0.01 -0.04 0.00 0.01 0.03 91 1 -0.04 -0.06 0.06 0.01 0.02 -0.02 -0.01 0.00 0.01 92 1 -0.03 -0.06 0.03 0.01 0.02 -0.02 -0.02 -0.03 0.02 93 1 0.00 0.00 0.07 0.01 -0.01 -0.02 -0.03 0.01 0.02 94 1 0.04 0.11 0.02 0.00 -0.03 0.00 0.00 0.01 0.01 95 1 0.02 0.02 0.14 0.00 -0.01 -0.03 -0.01 0.01 0.02 96 1 0.03 0.07 0.06 0.00 -0.03 0.00 0.00 0.03 0.00 97 1 -0.01 -0.07 -0.01 -0.02 -0.26 -0.12 0.01 0.02 0.00 98 1 -0.02 0.00 -0.01 -0.05 -0.15 -0.13 0.02 -0.01 0.02 99 1 -0.06 -0.02 -0.04 -0.14 -0.03 -0.36 0.02 0.00 0.01 100 1 -0.02 0.02 -0.01 0.04 0.14 -0.12 0.00 0.00 -0.01 101 1 0.00 0.00 -0.02 -0.01 0.05 -0.11 0.00 -0.01 -0.02 102 1 -0.01 0.00 -0.02 0.00 0.18 -0.02 0.00 0.01 -0.01 103 1 -0.03 0.03 -0.03 -0.13 0.17 -0.07 -0.02 0.02 0.00 104 1 -0.02 -0.02 -0.07 -0.06 -0.03 -0.28 0.00 0.01 -0.02 105 1 -0.03 0.01 -0.04 -0.08 0.06 -0.16 0.00 0.00 -0.01 106 1 -0.01 0.00 0.00 0.01 -0.11 -0.03 0.01 -0.01 -0.01 107 1 0.01 -0.04 -0.02 0.06 -0.11 0.00 0.00 0.01 0.00 108 1 -0.02 -0.04 0.01 0.00 -0.07 -0.04 0.01 0.02 -0.02 109 1 -0.08 -0.19 0.10 0.03 -0.03 0.01 0.06 -0.06 0.00 110 1 -0.04 -0.13 0.09 0.05 0.03 0.02 0.12 0.02 -0.05 111 1 -0.05 -0.13 0.08 0.03 0.03 -0.01 0.07 -0.06 0.00 112 1 -0.14 0.32 0.02 0.01 -0.07 -0.01 -0.02 -0.10 0.01 113 1 0.02 0.17 -0.05 0.03 -0.04 0.01 -0.09 -0.04 0.03 114 1 0.08 0.20 -0.09 -0.04 -0.05 0.04 -0.12 -0.04 0.05 76 77 78 ?A ?A ?A Frequencies -- 362.8695 383.5184 392.6728 Red. masses -- 4.6507 5.8775 4.6654 Frc consts -- 0.3608 0.5094 0.4238 IR Inten -- 21.4860 20.3892 6.6637 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.04 -0.02 0.08 -0.04 0.01 0.06 -0.03 0.00 2 12 -0.09 0.04 -0.04 -0.11 0.18 -0.03 0.01 0.00 0.04 3 8 -0.01 -0.04 0.03 -0.02 0.11 -0.01 -0.02 0.11 -0.03 4 6 0.00 -0.04 0.02 0.00 0.06 -0.05 0.01 0.05 -0.03 5 7 0.02 -0.05 0.03 0.02 -0.06 0.01 0.00 0.00 0.00 6 7 0.03 -0.06 0.03 0.02 -0.07 0.01 0.00 0.00 0.00 7 8 0.15 0.01 0.06 -0.20 0.00 -0.10 -0.09 0.00 -0.06 8 6 0.01 -0.07 0.01 0.02 -0.08 0.01 0.00 0.00 0.00 9 6 0.02 -0.10 -0.01 0.03 -0.11 0.00 0.00 0.00 0.00 10 6 0.05 -0.07 0.01 0.05 -0.09 0.00 0.00 0.00 0.00 11 8 -0.04 -0.02 -0.04 0.05 -0.02 0.08 0.00 -0.03 0.02 12 6 0.01 0.10 -0.03 0.00 -0.09 0.03 -0.02 -0.07 0.00 13 6 0.06 0.07 0.01 -0.08 -0.02 -0.02 -0.07 0.00 -0.03 14 6 -0.01 -0.08 0.01 -0.01 0.08 0.00 -0.01 0.07 0.01 15 8 0.04 0.05 -0.09 0.04 -0.07 0.07 0.00 -0.02 0.05 16 6 -0.10 -0.02 0.02 0.12 0.02 -0.02 0.08 0.01 0.00 17 8 -0.01 -0.02 0.08 -0.03 0.02 -0.05 -0.01 -0.06 0.13 18 6 0.04 0.01 0.10 0.02 0.07 0.01 -0.02 -0.02 0.08 19 8 0.10 0.04 0.14 0.10 0.09 0.03 -0.07 -0.06 0.03 20 8 -0.03 -0.05 -0.04 -0.03 -0.06 0.07 0.16 0.04 -0.11 21 6 -0.03 -0.04 -0.07 -0.02 -0.03 0.04 0.05 -0.07 -0.15 22 6 -0.04 0.02 -0.07 -0.03 -0.01 0.05 0.06 -0.02 -0.16 23 6 0.00 -0.02 -0.05 0.00 0.02 -0.01 0.04 -0.06 0.03 24 8 -0.02 -0.08 -0.02 0.02 0.00 -0.03 -0.17 -0.10 0.00 25 6 -0.04 0.13 0.00 0.01 -0.06 0.00 -0.03 0.14 0.01 26 6 0.08 0.03 -0.03 -0.03 -0.07 -0.05 0.04 0.08 0.09 27 6 -0.02 -0.02 0.04 0.03 0.00 -0.04 0.01 -0.01 -0.05 28 6 -0.02 0.01 -0.03 0.03 0.00 0.04 0.00 0.00 0.05 29 6 0.00 -0.02 0.02 0.00 -0.05 0.02 0.00 0.00 0.00 30 6 0.03 -0.03 0.00 0.03 -0.05 -0.01 0.00 0.00 0.00 31 6 -0.01 0.02 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 32 6 -0.02 0.02 0.00 -0.03 0.00 0.02 0.00 -0.01 0.00 33 6 -0.04 0.00 0.01 -0.05 -0.01 0.02 0.00 0.00 0.00 34 6 -0.03 0.01 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 35 6 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.01 0.01 -0.01 0.03 0.01 0.00 0.00 0.00 37 6 -0.02 0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 38 6 0.02 0.01 -0.01 0.02 0.01 -0.02 0.00 0.00 0.00 39 6 0.03 0.01 0.00 0.03 0.01 -0.02 -0.01 0.01 0.00 40 6 0.04 0.02 0.00 0.04 0.03 -0.01 0.00 0.00 0.00 41 6 0.02 0.03 0.01 0.02 0.03 0.00 0.01 -0.01 0.00 42 6 0.03 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.02 -0.02 -0.01 0.03 -0.02 0.00 0.00 0.00 44 6 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 0.00 45 6 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 46 6 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 47 6 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 48 6 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 49 6 -0.02 -0.01 -0.03 -0.03 0.00 -0.02 0.00 0.00 0.00 50 6 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 51 6 -0.02 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 52 6 -0.02 0.00 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 53 6 -0.11 0.02 0.04 -0.10 -0.01 0.04 0.00 0.01 0.00 54 6 0.12 0.04 -0.03 0.12 0.01 -0.03 0.00 0.00 0.00 55 1 0.01 -0.11 -0.01 0.02 -0.12 0.01 0.00 0.00 0.00 56 1 0.15 0.07 -0.02 -0.21 -0.02 0.00 -0.19 0.01 -0.02 57 1 0.02 -0.07 0.02 -0.09 0.07 -0.01 -0.07 0.06 0.01 58 1 -0.12 -0.05 0.04 0.14 0.05 -0.04 0.08 0.03 -0.01 59 1 -0.17 -0.03 0.01 0.20 0.03 -0.01 0.13 0.02 0.01 60 1 -0.05 -0.06 0.07 0.08 0.06 -0.06 0.06 0.03 -0.02 61 1 -0.01 0.07 -0.06 -0.05 -0.03 0.05 0.17 0.08 -0.11 62 1 -0.01 -0.03 -0.05 -0.02 0.00 -0.01 0.01 -0.10 0.01 63 1 -0.01 0.07 0.16 -0.01 -0.03 -0.09 -0.05 0.03 0.30 64 1 -0.05 0.19 -0.02 0.02 -0.09 -0.03 -0.04 0.16 0.04 65 1 -0.04 0.27 -0.02 0.06 -0.15 0.03 -0.11 0.45 -0.05 66 1 0.04 0.07 0.10 0.01 -0.11 -0.17 -0.05 0.16 0.24 67 1 0.10 0.02 -0.09 -0.03 -0.08 -0.06 0.00 0.04 0.14 68 1 0.19 0.08 -0.03 -0.10 -0.16 0.02 0.14 0.21 -0.02 69 1 -0.08 -0.12 0.08 0.10 0.08 -0.15 0.06 0.04 -0.14 70 1 0.05 -0.04 0.13 -0.01 0.01 -0.08 -0.02 0.00 -0.06 71 1 -0.10 0.00 -0.06 0.13 -0.04 0.08 0.09 -0.05 0.03 72 1 -0.04 0.08 -0.03 0.07 -0.07 0.07 0.02 -0.07 0.05 73 1 0.01 0.01 -0.13 0.02 0.00 0.15 -0.01 0.00 0.15 74 1 -0.04 0.05 0.02 0.07 -0.05 -0.04 0.02 -0.04 0.00 75 1 -0.01 0.03 -0.01 -0.03 -0.01 0.01 0.00 -0.01 0.01 76 1 -0.04 -0.01 0.01 -0.05 -0.03 0.03 0.00 0.00 0.00 77 1 -0.03 0.01 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 78 1 -0.01 0.02 0.03 -0.01 0.04 0.02 0.00 0.00 0.00 79 1 -0.03 0.00 -0.02 -0.03 0.00 -0.03 0.00 0.00 0.00 80 1 0.02 0.01 0.01 0.02 0.01 0.00 -0.01 0.01 0.01 81 1 0.03 0.03 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 82 1 -0.01 0.04 0.01 -0.02 0.06 0.01 0.02 -0.02 0.00 83 1 -0.01 0.03 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 84 1 0.03 0.02 0.01 0.03 0.03 0.02 0.00 0.00 0.00 85 1 -0.02 -0.03 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 86 1 0.00 -0.01 -0.02 0.03 -0.01 -0.04 0.01 0.00 -0.01 87 1 0.00 0.00 -0.02 0.03 0.01 -0.06 0.01 0.00 -0.01 88 1 0.04 0.02 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 89 1 0.01 -0.01 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 90 1 0.01 -0.02 -0.04 0.03 0.00 0.01 0.00 0.00 0.01 91 1 0.02 -0.02 0.00 0.01 -0.04 0.02 -0.01 0.00 0.01 92 1 0.02 0.04 -0.01 0.02 0.03 0.01 0.00 0.00 -0.01 93 1 0.04 -0.01 0.00 0.04 0.01 0.02 0.01 0.00 0.00 94 1 0.01 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 95 1 0.03 -0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 96 1 0.01 -0.03 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 97 1 -0.03 -0.05 0.01 0.00 -0.07 -0.01 0.01 -0.01 -0.01 98 1 -0.04 -0.02 -0.05 -0.03 0.04 -0.02 0.00 0.02 0.01 99 1 -0.03 -0.01 -0.06 -0.09 -0.01 -0.04 -0.02 0.00 0.00 100 1 -0.01 0.03 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 101 1 -0.02 0.01 -0.01 -0.03 0.02 0.01 0.00 0.00 0.00 102 1 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 103 1 -0.02 -0.02 -0.01 0.01 -0.05 0.00 -0.01 0.00 0.00 104 1 -0.03 -0.01 0.00 -0.02 -0.01 0.05 0.01 0.01 -0.01 105 1 -0.03 0.01 0.02 -0.02 0.01 0.04 0.01 0.00 0.00 106 1 -0.01 0.02 -0.02 -0.02 0.03 -0.01 0.00 0.00 0.00 107 1 -0.01 -0.02 -0.05 -0.01 -0.01 -0.03 0.00 0.00 0.00 108 1 -0.05 -0.02 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 109 1 -0.11 0.09 0.02 -0.10 0.06 0.02 0.00 0.01 0.00 110 1 -0.22 -0.05 0.11 -0.20 -0.07 0.10 0.00 0.01 0.00 111 1 -0.12 0.11 0.01 -0.10 0.08 0.01 0.00 0.01 0.00 112 1 0.04 0.15 -0.02 0.05 0.10 -0.02 0.00 -0.01 0.00 113 1 0.17 0.05 -0.06 0.17 0.02 -0.05 0.00 0.00 0.00 114 1 0.22 0.05 -0.08 0.21 0.01 -0.07 0.00 0.00 0.00 79 80 81 ?A ?A ?A Frequencies -- 428.6139 433.0346 437.8726 Red. masses -- 5.9649 3.4358 3.7790 Frc consts -- 0.6456 0.3796 0.4269 IR Inten -- 28.8200 3.8736 3.7462 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.04 0.03 -0.01 0.01 0.00 -0.02 0.04 0.02 2 12 0.03 0.18 0.05 0.01 0.03 0.01 0.02 -0.01 0.02 3 8 0.07 -0.04 -0.17 0.03 0.01 -0.04 -0.07 0.01 -0.02 4 6 -0.01 -0.08 0.02 0.00 -0.01 0.01 0.00 -0.06 -0.02 5 7 0.06 0.02 0.12 -0.05 -0.03 -0.14 -0.06 -0.04 -0.12 6 7 0.00 -0.02 0.01 0.03 0.03 0.15 -0.02 -0.02 -0.12 7 8 0.05 0.01 0.07 0.02 0.00 0.02 0.00 0.03 0.03 8 6 0.01 -0.02 0.06 -0.04 -0.02 -0.09 -0.01 -0.01 -0.04 9 6 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.02 0.02 0.05 10 6 -0.01 -0.03 -0.02 0.02 0.01 0.09 0.00 0.00 -0.02 11 8 0.03 0.09 0.09 0.01 0.02 0.00 0.02 0.08 0.14 12 6 -0.01 0.01 0.09 0.00 0.00 0.01 0.00 0.01 0.05 13 6 0.01 -0.02 0.06 0.01 -0.01 0.01 -0.06 0.00 -0.02 14 6 0.02 -0.12 -0.06 0.01 -0.01 -0.01 0.01 -0.12 -0.05 15 8 -0.15 -0.05 0.05 -0.04 -0.01 0.02 0.01 -0.01 0.02 16 6 -0.06 -0.01 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.01 17 8 0.04 -0.01 0.07 0.01 0.00 0.02 -0.03 0.01 0.00 18 6 -0.01 0.03 -0.05 0.00 0.01 -0.01 -0.01 0.04 0.01 19 8 -0.15 -0.03 -0.16 -0.03 0.00 -0.03 0.03 0.03 0.01 20 8 0.04 -0.02 0.02 0.01 -0.01 0.01 0.04 -0.01 0.02 21 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 22 6 0.03 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 23 6 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 24 8 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.01 -0.01 25 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 27 6 0.08 -0.01 0.07 0.02 0.00 0.01 0.02 0.00 -0.04 28 6 0.05 -0.01 -0.15 0.00 0.00 -0.02 0.06 -0.01 -0.14 29 6 0.01 0.01 -0.03 -0.01 -0.02 0.03 -0.02 -0.06 0.04 30 6 0.02 -0.04 -0.01 0.02 -0.04 -0.03 -0.02 0.04 0.01 31 6 -0.01 0.03 -0.04 0.00 -0.03 0.05 -0.01 -0.05 0.05 32 6 -0.01 0.02 0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 33 6 -0.02 0.00 0.04 0.00 0.01 -0.04 0.00 0.02 -0.03 34 6 0.00 0.02 0.00 -0.02 -0.03 -0.01 -0.01 -0.03 0.00 35 6 -0.01 0.00 -0.04 0.00 -0.02 0.04 0.00 -0.04 0.04 36 6 -0.07 0.01 -0.06 0.08 0.00 0.08 0.08 0.01 0.07 37 6 0.00 -0.03 -0.06 -0.02 0.04 0.05 0.00 0.04 0.03 38 6 0.01 -0.01 -0.01 0.01 -0.04 -0.03 -0.01 0.03 0.01 39 6 0.01 -0.01 -0.01 0.02 -0.05 0.01 -0.02 0.03 -0.01 40 6 0.00 0.01 0.00 -0.03 0.02 0.04 0.02 -0.01 -0.02 41 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.02 -0.01 42 6 0.02 -0.02 -0.01 0.02 -0.06 -0.06 -0.02 0.05 0.04 43 6 0.00 0.02 0.00 -0.05 0.00 -0.01 0.02 -0.01 0.00 44 6 0.01 0.02 -0.01 0.04 0.01 -0.13 -0.02 -0.01 0.10 45 6 0.04 0.04 0.00 -0.05 -0.05 -0.01 -0.03 -0.04 -0.02 46 6 -0.04 -0.08 -0.02 0.06 0.10 0.02 0.05 0.10 0.03 47 6 -0.02 -0.06 0.02 0.02 0.06 -0.01 0.02 0.05 0.01 48 6 0.01 0.05 -0.01 -0.01 -0.04 0.01 -0.01 -0.02 -0.01 49 6 -0.02 0.01 -0.02 -0.07 0.12 -0.08 0.05 -0.09 0.07 50 6 0.00 0.01 0.02 0.02 -0.07 0.07 -0.02 0.04 -0.05 51 6 0.01 0.00 0.03 0.03 -0.02 0.02 -0.01 0.00 -0.02 52 6 -0.01 0.00 -0.01 -0.03 0.05 -0.01 0.02 -0.02 0.01 53 6 -0.01 -0.04 0.02 0.01 0.00 0.00 -0.02 0.02 -0.01 54 6 0.02 0.02 0.00 0.00 0.02 -0.01 0.00 -0.02 0.00 55 1 -0.01 -0.06 -0.05 -0.01 -0.01 0.00 0.04 0.04 0.10 56 1 0.02 -0.02 0.08 0.00 -0.01 0.01 -0.07 0.01 -0.04 57 1 0.13 -0.12 -0.09 0.03 -0.01 -0.01 0.09 -0.11 -0.09 58 1 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 59 1 -0.09 -0.01 -0.03 -0.02 0.00 0.00 -0.05 -0.01 -0.03 60 1 -0.06 -0.02 -0.02 -0.02 0.00 0.00 -0.02 -0.02 -0.02 61 1 0.05 0.01 0.00 0.01 0.01 0.00 0.04 0.01 0.00 62 1 0.00 -0.03 -0.03 0.00 -0.01 -0.01 -0.03 -0.02 0.00 63 1 0.00 -0.01 0.05 0.00 0.00 0.01 -0.02 0.00 0.01 64 1 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 -0.03 0.01 65 1 -0.02 0.04 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 66 1 -0.01 -0.01 -0.06 -0.01 0.00 -0.02 0.00 -0.01 -0.03 67 1 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.02 68 1 -0.04 -0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.03 0.02 69 1 0.12 -0.02 -0.06 0.03 0.01 -0.01 0.05 0.00 -0.13 70 1 0.13 -0.02 0.09 0.01 0.00 0.01 0.06 0.00 -0.06 71 1 0.16 -0.03 0.18 0.04 -0.02 0.03 0.08 0.02 0.05 72 1 0.05 0.15 -0.05 0.00 0.01 -0.02 0.08 0.15 0.01 73 1 0.11 -0.01 -0.36 0.01 0.00 -0.04 0.14 -0.02 -0.35 74 1 0.06 0.07 -0.12 0.00 0.01 -0.01 0.10 0.07 -0.15 75 1 -0.03 0.00 0.04 0.02 0.01 -0.04 0.01 0.04 -0.04 76 1 -0.02 -0.03 0.05 0.01 0.07 -0.06 0.02 0.11 -0.07 77 1 0.04 0.02 0.01 -0.04 -0.01 -0.02 -0.02 0.01 -0.02 78 1 -0.07 0.02 -0.04 0.07 0.00 0.07 0.08 0.01 0.06 79 1 0.00 -0.03 -0.06 -0.01 0.04 0.04 0.00 0.04 0.03 80 1 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.02 -0.01 81 1 -0.01 0.03 0.00 -0.08 0.08 0.06 0.07 -0.06 -0.04 82 1 -0.02 0.02 0.00 0.00 0.05 0.02 0.01 -0.02 -0.02 83 1 0.00 0.02 0.00 -0.05 0.00 0.00 0.02 -0.01 -0.01 84 1 0.02 0.02 0.00 0.03 0.03 -0.13 -0.02 -0.03 0.10 85 1 0.11 0.09 0.00 -0.13 -0.13 0.01 -0.12 -0.12 0.00 86 1 0.04 -0.05 0.13 -0.04 0.04 -0.17 -0.02 0.04 -0.17 87 1 0.11 0.12 -0.03 -0.12 -0.13 0.01 -0.09 -0.11 0.00 88 1 0.00 -0.13 0.03 0.03 0.16 -0.03 0.01 0.13 -0.01 89 1 -0.09 -0.18 -0.05 0.11 0.21 0.05 0.10 0.19 0.07 90 1 0.03 -0.05 0.05 -0.02 0.06 -0.06 -0.01 0.07 -0.03 91 1 -0.05 -0.10 0.05 0.05 0.08 -0.04 0.04 0.04 -0.01 92 1 -0.04 -0.11 0.02 0.05 0.13 -0.01 0.04 0.10 0.01 93 1 -0.01 0.02 0.07 0.03 -0.01 -0.05 0.03 0.02 -0.01 94 1 0.01 0.12 -0.03 -0.01 -0.11 0.02 -0.02 -0.08 0.01 95 1 0.00 0.03 0.09 0.00 -0.02 -0.10 -0.01 0.00 -0.10 96 1 0.01 0.10 -0.03 -0.01 -0.10 0.03 -0.02 -0.05 -0.01 97 1 -0.01 -0.02 -0.01 -0.11 0.15 -0.04 0.09 -0.11 0.03 98 1 -0.02 0.05 -0.02 -0.13 0.26 -0.16 0.10 -0.18 0.14 99 1 -0.06 0.01 -0.02 -0.10 0.06 0.07 0.07 -0.05 -0.03 100 1 0.01 -0.01 0.02 0.03 -0.24 0.14 -0.02 0.18 -0.10 101 1 -0.01 0.03 0.04 -0.01 0.13 0.24 0.00 -0.10 -0.18 102 1 0.01 -0.01 0.02 0.04 -0.19 0.09 -0.03 0.13 -0.07 103 1 0.01 -0.02 0.02 0.07 -0.06 0.00 -0.02 0.02 -0.01 104 1 0.00 0.00 0.05 0.04 0.03 0.10 -0.01 -0.01 -0.05 105 1 0.01 0.01 0.04 0.05 -0.05 0.00 -0.01 0.01 -0.02 106 1 0.00 0.00 -0.01 0.00 0.06 0.00 -0.01 -0.01 0.01 107 1 0.00 -0.01 -0.01 -0.07 0.09 -0.01 0.03 -0.03 0.02 108 1 -0.02 0.00 -0.01 0.01 0.05 0.00 0.01 -0.03 0.02 109 1 0.00 -0.02 0.00 -0.02 -0.09 0.07 -0.03 0.03 0.00 110 1 -0.01 -0.04 0.00 0.05 0.03 0.06 -0.04 0.01 0.01 111 1 -0.03 -0.07 0.02 0.06 0.08 0.00 -0.01 0.05 -0.01 112 1 0.01 0.07 0.03 -0.05 0.04 -0.05 0.01 -0.05 -0.01 113 1 0.01 0.04 0.01 0.08 -0.02 -0.07 -0.01 -0.02 0.00 114 1 0.10 0.02 -0.02 -0.05 0.04 -0.04 -0.02 -0.03 0.02 82 83 84 ?A ?A ?A Frequencies -- 440.9415 448.4868 450.3748 Red. masses -- 4.6558 3.1424 2.7458 Frc consts -- 0.5333 0.3724 0.3281 IR Inten -- 26.7869 1.4396 1.0596 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 12 -0.01 -0.12 -0.03 -0.02 -0.01 0.01 0.00 0.02 0.01 3 8 -0.16 0.00 0.06 -0.04 -0.01 0.03 0.00 -0.01 -0.01 4 6 0.00 -0.04 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 5 7 0.03 0.03 0.10 0.00 0.01 -0.02 0.01 -0.02 -0.06 6 7 0.03 0.04 0.12 -0.01 -0.01 -0.07 -0.01 -0.01 0.00 7 8 -0.04 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.02 0.02 -0.01 0.01 0.00 -0.01 -0.02 -0.02 9 6 -0.01 0.02 -0.05 -0.02 0.01 0.02 0.00 -0.02 0.02 10 6 0.01 0.02 0.02 -0.03 0.01 -0.01 0.00 -0.01 0.01 11 8 0.00 0.05 0.17 0.01 0.01 0.04 0.00 0.00 0.01 12 6 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.10 0.03 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 14 6 -0.01 -0.12 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 15 8 0.11 0.00 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.07 0.00 -0.05 -0.01 0.00 0.00 0.01 0.00 0.01 18 6 -0.02 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.10 0.02 0.04 0.02 0.00 0.01 -0.02 0.00 -0.01 20 8 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 6 -0.02 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 24 8 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 27 6 0.02 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.01 28 6 0.07 0.00 -0.12 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 0.00 0.03 -0.02 0.01 0.05 -0.02 0.02 0.07 -0.02 30 6 -0.01 0.02 -0.01 0.09 -0.11 -0.01 -0.01 0.01 0.00 31 6 0.01 0.02 -0.04 0.01 0.03 -0.01 0.01 0.05 -0.04 32 6 0.01 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.03 33 6 0.02 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.04 -0.02 34 6 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 0.02 -0.03 35 6 0.01 0.02 -0.01 0.01 0.03 0.00 0.03 0.06 0.03 36 6 -0.06 -0.01 -0.07 0.00 -0.01 0.01 -0.07 -0.01 -0.06 37 6 0.01 -0.02 -0.01 0.00 0.00 0.03 -0.06 0.05 0.18 38 6 -0.01 -0.01 -0.01 0.06 -0.08 0.04 -0.01 0.01 -0.01 39 6 0.01 -0.02 0.03 0.00 -0.04 -0.03 0.00 0.01 0.00 40 6 -0.01 0.00 0.04 -0.07 0.00 -0.02 0.02 0.01 0.00 41 6 0.00 -0.01 0.02 -0.02 -0.05 -0.04 0.01 0.01 0.00 42 6 -0.01 -0.02 -0.04 0.04 -0.08 -0.01 0.00 0.01 0.01 43 6 -0.04 -0.02 -0.03 0.08 0.07 0.14 -0.02 -0.01 -0.03 44 6 0.02 -0.01 -0.09 -0.02 0.04 -0.02 0.00 0.00 0.03 45 6 0.04 0.04 0.01 -0.01 -0.01 0.02 0.03 0.04 0.01 46 6 -0.05 -0.08 -0.02 -0.01 -0.01 -0.01 -0.05 -0.09 -0.03 47 6 -0.01 -0.03 0.00 0.00 0.01 -0.02 0.04 0.13 -0.05 48 6 0.00 0.01 0.00 0.00 -0.03 0.03 0.01 -0.15 0.11 49 6 -0.04 0.08 -0.04 -0.02 0.03 -0.06 0.01 -0.02 0.02 50 6 0.01 -0.07 0.03 0.02 0.05 0.04 -0.01 0.01 -0.01 51 6 0.03 -0.03 -0.02 -0.11 0.12 0.11 0.02 -0.03 -0.02 52 6 -0.02 0.04 0.01 0.05 -0.10 -0.06 -0.01 0.02 0.01 53 6 0.02 0.03 0.00 0.02 -0.02 0.00 0.01 -0.03 0.01 54 6 -0.01 -0.01 0.01 -0.01 0.07 -0.01 0.00 0.00 0.00 55 1 -0.03 0.00 -0.11 0.00 0.02 0.04 0.02 -0.01 0.04 56 1 -0.09 0.03 -0.06 -0.01 -0.01 -0.02 0.01 0.00 0.01 57 1 0.03 -0.12 -0.07 0.01 -0.02 -0.01 -0.01 0.00 0.00 58 1 0.06 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 59 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 60 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 62 1 -0.04 -0.01 0.04 -0.01 -0.01 0.01 0.01 0.00 -0.01 63 1 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 65 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.01 0.07 -0.01 0.01 0.02 0.00 0.00 -0.01 67 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 68 1 0.03 0.02 0.04 0.01 0.01 0.01 0.00 0.00 -0.01 69 1 0.06 0.00 -0.18 0.00 0.02 -0.02 0.00 -0.01 0.00 70 1 0.05 0.00 -0.06 -0.01 0.01 -0.04 0.01 0.00 0.01 71 1 0.09 0.00 0.03 0.00 0.01 -0.01 0.01 0.00 0.01 72 1 0.11 0.16 0.07 0.02 0.03 0.01 0.01 0.01 0.01 73 1 0.15 -0.01 -0.33 0.03 0.00 -0.06 0.01 0.00 -0.01 74 1 0.14 0.07 -0.17 0.03 0.01 -0.03 0.01 0.00 -0.01 75 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 -0.05 -0.02 76 1 0.01 -0.04 0.03 0.00 -0.05 0.01 -0.01 -0.12 0.02 77 1 0.02 0.01 0.02 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 78 1 -0.06 -0.02 -0.07 -0.01 -0.02 0.01 -0.08 -0.02 -0.06 79 1 0.01 -0.02 -0.01 0.00 0.00 0.04 -0.04 0.05 0.21 80 1 0.01 -0.04 0.03 -0.03 0.06 -0.04 0.00 0.00 0.00 81 1 -0.02 0.01 0.04 -0.16 0.11 0.00 0.03 -0.01 -0.01 82 1 0.03 0.01 0.02 -0.08 0.01 -0.03 0.01 0.00 0.00 83 1 -0.04 -0.02 -0.02 0.08 0.07 0.17 -0.02 -0.01 -0.04 84 1 0.01 -0.01 -0.10 -0.02 0.07 -0.02 0.01 0.00 0.04 85 1 0.10 0.11 -0.01 -0.01 0.02 0.01 0.11 0.11 0.00 86 1 0.03 -0.03 0.13 -0.02 0.00 0.03 0.02 -0.04 0.16 87 1 0.09 0.10 0.00 -0.02 -0.01 0.04 0.09 0.10 0.00 88 1 -0.03 -0.13 0.02 0.00 0.01 -0.02 -0.01 -0.12 0.00 89 1 -0.09 -0.16 -0.04 0.00 0.00 -0.01 -0.11 -0.19 -0.07 90 1 0.01 -0.05 0.04 -0.01 -0.02 -0.03 0.01 -0.08 0.01 91 1 -0.02 -0.02 0.01 0.01 0.06 -0.04 0.12 0.27 -0.17 92 1 -0.02 -0.05 0.00 0.00 0.04 -0.02 0.10 0.32 -0.07 93 1 -0.02 -0.01 0.01 -0.01 -0.03 -0.05 0.02 -0.11 -0.22 94 1 0.00 0.04 0.00 0.01 -0.04 0.02 0.06 -0.28 0.09 95 1 0.00 0.00 0.04 0.01 -0.02 0.00 0.06 -0.10 -0.13 96 1 0.01 0.03 -0.01 0.01 -0.05 0.05 0.02 -0.32 0.24 97 1 -0.07 0.13 -0.03 -0.01 -0.02 -0.05 0.02 -0.04 0.02 98 1 -0.08 0.18 -0.09 -0.02 0.04 -0.06 0.02 -0.05 0.03 99 1 -0.05 0.04 0.09 -0.06 0.03 -0.09 0.01 -0.02 -0.01 100 1 0.01 -0.17 0.08 0.05 -0.04 0.05 -0.01 0.05 -0.02 101 1 -0.01 0.05 0.14 0.04 0.10 0.09 0.00 -0.03 -0.05 102 1 0.02 -0.15 0.04 0.03 0.07 0.07 -0.01 0.03 -0.02 103 1 0.07 -0.04 -0.03 -0.24 0.16 0.14 0.05 -0.04 -0.03 104 1 0.05 0.02 0.03 -0.15 -0.01 -0.07 0.03 0.00 0.03 105 1 0.06 -0.07 -0.06 -0.19 0.22 0.22 0.04 -0.04 -0.03 106 1 -0.02 0.08 0.02 0.14 -0.27 -0.14 -0.03 0.06 0.03 107 1 -0.07 0.10 0.01 0.17 -0.24 -0.11 -0.03 0.05 0.02 108 1 0.05 0.03 0.04 -0.20 -0.01 -0.22 0.03 0.00 0.04 109 1 0.02 0.03 -0.01 0.03 -0.05 0.00 0.00 -0.06 0.03 110 1 0.02 0.03 0.00 0.06 0.00 -0.03 0.03 -0.02 0.02 111 1 0.01 0.03 -0.01 0.02 -0.06 0.01 0.02 -0.02 0.01 112 1 0.01 -0.04 0.00 -0.05 0.12 0.01 -0.02 0.01 -0.01 113 1 -0.02 -0.03 0.00 -0.01 0.08 -0.01 0.01 0.00 -0.01 114 1 -0.05 -0.01 0.01 0.04 0.07 -0.02 -0.01 0.00 -0.01 85 86 87 ?A ?A ?A Frequencies -- 453.1591 457.9830 462.2789 Red. masses -- 3.7519 5.8787 5.1242 Frc consts -- 0.4539 0.7265 0.6452 IR Inten -- 1.5553 25.0860 5.7431 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 0.00 2 12 -0.01 0.04 0.02 0.02 0.11 0.01 0.04 0.04 0.03 3 8 -0.04 -0.04 0.01 0.05 0.03 -0.01 -0.07 0.00 -0.07 4 6 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 5 7 0.06 0.01 -0.04 -0.03 0.00 -0.01 0.00 -0.03 -0.02 6 7 -0.01 -0.02 0.02 0.00 -0.01 0.01 -0.02 -0.01 -0.04 7 8 -0.02 0.01 -0.01 0.01 0.00 0.02 -0.03 0.02 -0.03 8 6 -0.01 -0.03 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.00 9 6 -0.01 -0.04 0.02 -0.01 0.00 0.01 0.02 -0.01 0.00 10 6 -0.02 -0.02 0.01 0.00 -0.01 0.01 0.02 0.00 -0.01 11 8 -0.01 0.00 0.04 0.03 0.03 0.01 -0.05 -0.02 0.05 12 6 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 0.03 0.02 13 6 -0.02 0.00 0.00 0.01 -0.03 -0.02 -0.07 0.07 0.00 14 6 -0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.04 -0.03 0.01 15 8 0.03 -0.01 -0.01 -0.05 -0.01 0.03 0.04 0.01 -0.02 16 6 0.02 0.00 0.00 -0.03 0.00 -0.01 0.05 0.00 0.01 17 8 0.01 -0.02 -0.02 -0.09 -0.08 -0.09 0.22 -0.01 -0.02 18 6 -0.01 -0.05 -0.01 -0.03 -0.09 0.01 0.10 -0.12 0.02 19 8 -0.01 -0.06 -0.02 0.09 -0.13 -0.03 -0.13 -0.08 0.10 20 8 -0.03 0.04 -0.05 -0.08 0.14 -0.18 -0.18 0.01 -0.08 21 6 -0.01 0.03 0.00 -0.04 0.06 -0.01 -0.10 0.06 0.02 22 6 -0.01 0.00 0.00 -0.10 -0.02 -0.01 -0.04 0.00 0.04 23 6 -0.01 -0.02 0.02 -0.04 -0.04 0.13 0.05 -0.08 -0.06 24 8 0.06 0.01 0.01 0.25 -0.03 0.02 0.05 0.02 0.01 25 6 0.00 0.01 -0.01 -0.01 0.04 -0.04 0.02 0.00 0.00 26 6 0.00 0.02 0.06 -0.02 0.03 0.23 0.03 0.07 -0.01 27 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.03 -0.02 0.01 28 6 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.00 -0.01 29 6 0.07 0.18 -0.07 -0.03 -0.09 0.04 0.00 -0.04 0.01 30 6 0.00 -0.02 0.00 0.04 -0.06 -0.01 -0.07 0.09 0.02 31 6 0.03 0.14 0.00 -0.02 -0.07 0.01 -0.01 -0.01 0.01 32 6 0.00 0.04 -0.03 -0.01 -0.03 0.02 -0.01 0.00 0.00 33 6 -0.05 -0.06 0.00 0.02 0.04 0.00 -0.01 0.01 0.00 34 6 -0.01 0.03 -0.06 0.00 -0.02 0.03 -0.01 -0.01 0.00 35 6 0.02 0.11 -0.07 -0.01 -0.07 0.04 -0.01 -0.02 0.01 36 6 0.02 -0.05 0.14 0.00 0.03 -0.05 0.00 0.01 0.00 37 6 -0.01 -0.07 -0.03 0.00 0.04 0.01 -0.01 0.01 0.01 38 6 0.00 0.00 -0.03 0.02 -0.03 -0.02 -0.03 0.06 0.04 39 6 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.02 40 6 0.02 0.01 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 41 6 0.01 0.01 0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 42 6 0.02 0.00 0.01 0.03 -0.03 0.01 -0.04 0.05 -0.01 43 6 -0.03 -0.01 -0.05 -0.03 0.00 -0.02 0.08 0.01 0.04 44 6 0.00 0.01 0.04 -0.02 0.02 0.04 0.03 -0.04 -0.08 45 6 -0.10 -0.10 0.10 0.04 0.04 -0.05 0.01 0.00 -0.01 46 6 0.05 0.07 -0.03 -0.01 -0.01 0.02 0.00 0.01 0.01 47 6 -0.04 -0.09 -0.03 0.02 0.05 0.02 0.01 0.02 0.00 48 6 0.02 0.01 0.04 -0.01 0.00 -0.02 0.00 -0.01 0.00 49 6 0.01 -0.03 0.02 0.01 -0.03 0.00 -0.03 0.06 -0.01 50 6 -0.01 0.03 -0.01 0.00 0.05 0.00 0.00 -0.10 -0.01 51 6 0.03 -0.03 -0.02 0.01 -0.01 0.00 -0.04 0.04 0.00 52 6 -0.03 0.04 0.01 -0.03 0.03 -0.01 0.06 -0.08 0.02 53 6 0.02 -0.07 0.01 0.00 0.01 0.00 -0.02 0.01 0.01 54 6 -0.01 0.02 0.00 0.01 0.02 -0.01 0.01 -0.04 0.00 55 1 0.01 -0.04 0.02 -0.02 -0.01 0.01 0.03 -0.01 0.01 56 1 0.01 0.00 0.01 -0.03 -0.03 -0.02 -0.05 0.07 0.00 57 1 -0.02 -0.02 -0.01 0.05 -0.01 -0.02 -0.07 -0.03 0.01 58 1 0.02 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.01 59 1 0.02 0.00 0.00 -0.03 0.00 -0.01 0.05 0.00 0.01 60 1 0.02 0.00 0.00 -0.03 0.00 -0.01 0.05 0.00 0.01 61 1 -0.04 -0.03 -0.01 -0.16 -0.07 -0.04 -0.14 -0.09 -0.01 62 1 0.01 0.00 0.04 -0.02 -0.01 0.20 0.18 0.07 -0.04 63 1 0.03 0.00 0.00 0.08 0.02 0.00 0.12 0.00 -0.02 64 1 0.00 0.04 -0.02 -0.02 0.16 -0.11 0.01 0.10 -0.02 65 1 0.01 0.00 0.00 0.05 0.02 -0.01 0.05 -0.07 0.03 66 1 -0.01 0.03 0.12 -0.07 0.07 0.39 0.03 0.06 0.11 67 1 0.00 0.04 0.08 -0.04 0.07 0.30 0.02 0.14 0.08 68 1 0.02 0.07 0.01 0.02 0.17 0.09 0.01 0.17 -0.14 69 1 0.00 -0.01 -0.01 -0.01 0.05 0.02 0.06 -0.07 -0.16 70 1 0.02 0.00 0.00 -0.05 0.02 -0.09 0.10 -0.04 0.11 71 1 0.01 0.01 0.02 -0.02 0.02 -0.03 0.09 -0.06 0.07 72 1 0.03 0.03 0.04 -0.01 0.01 -0.04 0.06 0.05 0.09 73 1 0.03 0.00 -0.05 0.00 -0.01 -0.04 0.05 0.00 -0.06 74 1 0.03 0.01 -0.03 -0.01 0.00 -0.01 0.07 0.01 -0.06 75 1 0.02 -0.11 0.00 -0.01 0.05 0.00 0.00 0.02 -0.01 76 1 -0.08 -0.24 0.08 0.03 0.15 -0.05 0.00 0.04 -0.01 77 1 -0.03 -0.10 0.00 0.01 0.05 0.00 0.00 0.02 -0.01 78 1 0.01 -0.04 0.19 0.01 0.03 -0.08 0.00 0.01 0.00 79 1 -0.02 -0.09 -0.03 0.00 0.05 0.01 -0.01 0.02 0.01 80 1 -0.01 0.00 0.01 -0.03 0.02 0.00 0.04 -0.03 -0.01 81 1 0.03 0.01 0.00 -0.04 0.04 0.00 0.10 -0.11 -0.03 82 1 0.00 0.01 0.00 -0.03 0.00 0.00 0.06 -0.04 -0.01 83 1 -0.03 0.00 -0.06 -0.03 0.01 -0.02 0.09 0.00 0.05 84 1 0.01 0.01 0.05 -0.01 0.03 0.05 0.03 -0.06 -0.10 85 1 -0.19 -0.10 0.08 0.07 0.02 -0.04 0.00 -0.02 0.00 86 1 -0.11 0.00 -0.03 0.05 0.00 -0.02 0.01 0.00 -0.02 87 1 -0.19 -0.18 0.18 0.08 0.07 -0.09 0.01 0.01 -0.02 88 1 0.12 0.22 -0.10 -0.05 -0.08 0.05 0.00 0.00 0.01 89 1 0.12 0.17 -0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 90 1 -0.07 -0.07 -0.22 0.03 0.04 0.10 0.01 0.01 0.01 91 1 -0.06 -0.05 -0.02 0.03 0.01 0.02 0.02 0.00 0.00 92 1 -0.07 -0.15 -0.04 0.04 0.08 0.02 0.02 0.05 0.01 93 1 -0.07 -0.08 -0.03 0.05 0.05 0.02 0.03 0.01 0.00 94 1 0.05 0.13 -0.01 -0.03 -0.06 0.00 0.00 -0.02 0.00 95 1 0.04 -0.02 0.17 -0.02 0.01 -0.09 0.00 0.00 -0.03 96 1 0.04 0.05 0.06 -0.02 -0.03 -0.03 0.00 -0.02 0.01 97 1 0.03 -0.06 0.02 0.03 -0.08 0.00 -0.06 0.13 0.00 98 1 0.02 -0.06 0.03 0.03 -0.08 0.03 -0.06 0.16 -0.07 99 1 0.01 -0.02 -0.04 0.00 -0.01 -0.08 -0.02 0.01 0.13 100 1 -0.01 0.08 -0.03 0.02 0.07 -0.02 -0.04 -0.13 0.04 101 1 0.00 -0.02 -0.05 0.02 0.02 -0.03 -0.05 -0.02 0.06 102 1 -0.01 0.05 -0.01 0.00 0.11 0.01 0.00 -0.21 -0.02 103 1 0.07 -0.07 -0.04 0.02 -0.03 -0.01 -0.13 0.10 0.03 104 1 0.04 0.01 0.05 0.02 0.02 0.04 -0.06 -0.04 -0.13 105 1 0.05 -0.06 -0.04 0.03 -0.03 0.00 -0.09 0.10 0.05 106 1 -0.05 0.08 0.03 -0.01 0.04 -0.01 0.02 -0.11 0.00 107 1 -0.06 0.08 0.02 -0.05 0.06 -0.02 0.14 -0.17 0.03 108 1 0.04 0.02 0.05 0.00 0.03 -0.01 -0.03 -0.08 -0.01 109 1 0.02 -0.12 0.02 -0.01 0.00 0.01 -0.03 0.04 0.00 110 1 0.07 -0.04 -0.01 0.00 0.01 0.00 -0.06 -0.02 0.03 111 1 0.02 -0.10 0.02 0.01 0.01 0.00 -0.02 0.04 0.00 112 1 -0.04 0.06 0.01 -0.01 0.05 0.00 0.03 -0.08 -0.02 113 1 0.01 0.02 -0.01 0.03 0.02 -0.01 0.00 -0.04 0.01 114 1 0.02 0.02 -0.02 0.04 0.03 -0.02 -0.02 -0.06 0.03 88 89 90 ?A ?A ?A Frequencies -- 463.6098 481.1597 483.9510 Red. masses -- 3.9746 7.4094 6.0630 Frc consts -- 0.5033 1.0107 0.8366 IR Inten -- 1.0828 53.3197 79.9082 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.00 -0.07 0.01 0.02 -0.05 0.01 0.00 2 12 0.00 -0.04 0.00 -0.04 -0.13 -0.04 0.01 0.14 -0.05 3 8 -0.05 0.00 -0.03 0.20 0.29 -0.01 -0.08 -0.05 0.35 4 6 0.01 0.01 -0.02 -0.01 -0.04 0.04 -0.01 -0.02 0.02 5 7 -0.03 0.03 0.02 0.02 0.00 0.02 0.01 0.01 0.00 6 7 0.04 0.01 0.04 0.01 0.02 0.01 -0.01 -0.02 0.02 7 8 -0.02 0.01 -0.02 0.05 -0.01 0.07 0.00 0.00 0.03 8 6 -0.03 0.04 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 9 6 -0.03 0.03 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.00 10 6 -0.02 0.01 0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 11 8 -0.04 -0.02 0.02 0.10 0.10 0.02 0.09 0.06 0.03 12 6 -0.01 0.02 0.01 0.00 -0.13 -0.01 0.04 -0.06 -0.07 13 6 -0.04 0.05 0.00 -0.01 -0.10 -0.08 0.02 -0.14 -0.09 14 6 -0.03 -0.02 0.01 0.07 0.00 -0.05 0.06 0.00 -0.02 15 8 0.04 0.01 -0.02 -0.21 -0.04 0.15 0.10 0.03 0.01 16 6 0.04 0.00 0.01 -0.08 0.00 -0.02 -0.06 0.00 -0.02 17 8 0.13 0.02 0.01 0.11 0.02 0.00 0.11 0.02 0.05 18 6 0.06 -0.04 0.01 0.10 -0.02 0.07 -0.03 -0.11 -0.12 19 8 -0.09 0.00 0.07 0.02 0.05 0.19 -0.09 -0.08 -0.01 20 8 -0.07 -0.03 0.00 -0.09 -0.03 -0.02 -0.01 -0.01 0.02 21 6 -0.04 0.02 0.01 -0.08 -0.02 0.00 0.03 0.06 0.00 22 6 0.00 0.01 0.03 -0.05 0.00 0.03 0.09 0.02 -0.02 23 6 0.04 -0.03 -0.07 0.06 -0.03 -0.04 0.01 -0.04 -0.04 24 8 -0.04 0.02 0.00 0.02 -0.03 -0.02 -0.09 0.07 0.05 25 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.02 26 6 0.02 0.03 -0.06 0.01 0.01 -0.04 0.00 0.02 -0.03 27 6 0.01 -0.01 0.01 -0.05 0.01 -0.16 -0.10 0.02 -0.16 28 6 0.01 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 -0.03 29 6 -0.03 -0.03 0.01 0.02 0.07 -0.02 0.00 -0.03 0.01 30 6 0.10 -0.13 -0.03 0.00 0.01 0.00 -0.02 -0.01 0.01 31 6 0.00 -0.05 0.00 0.02 0.07 -0.02 0.00 -0.03 0.01 32 6 0.01 -0.02 0.01 0.01 0.02 -0.02 0.00 -0.02 0.02 33 6 0.03 0.03 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 34 6 0.01 -0.02 0.03 0.01 0.03 -0.02 -0.01 -0.01 0.01 35 6 0.00 -0.03 0.02 0.01 0.06 -0.02 -0.02 -0.03 0.01 36 6 0.02 0.00 -0.03 -0.02 -0.02 0.02 -0.01 0.01 -0.02 37 6 0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 0.01 -0.01 38 6 0.05 -0.10 -0.04 0.01 -0.01 0.00 0.00 0.02 -0.01 39 6 0.00 -0.04 -0.02 0.00 -0.01 0.00 0.01 0.01 0.00 40 6 -0.06 0.03 0.00 -0.02 0.01 0.01 0.02 0.01 0.00 41 6 0.01 -0.06 -0.02 0.00 -0.02 0.00 0.00 0.01 0.01 42 6 0.06 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 43 6 -0.11 -0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.02 44 6 -0.06 0.06 0.10 -0.01 0.00 0.00 0.02 0.00 -0.01 45 6 0.02 0.02 -0.02 -0.02 -0.02 0.04 0.01 0.01 -0.02 46 6 -0.01 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.00 47 6 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 0.01 0.01 48 6 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.00 0.01 -0.02 49 6 0.03 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 50 6 0.00 0.14 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 51 6 0.05 -0.04 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 52 6 -0.08 0.10 -0.03 0.00 0.01 0.00 -0.01 0.01 0.01 53 6 0.03 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 54 6 -0.01 0.06 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 55 1 -0.05 0.03 -0.01 0.01 0.01 -0.03 -0.02 -0.03 0.00 56 1 -0.02 0.05 0.00 -0.30 -0.08 -0.11 0.02 -0.14 -0.12 57 1 -0.05 -0.02 0.01 0.16 0.01 -0.08 0.12 0.00 -0.03 58 1 0.04 0.00 0.01 -0.07 -0.01 -0.01 -0.06 0.00 -0.01 59 1 0.04 0.00 0.01 -0.09 0.00 -0.02 -0.07 0.00 -0.02 60 1 0.03 0.00 0.01 -0.09 0.00 -0.02 -0.05 0.00 -0.01 61 1 -0.03 -0.02 0.01 -0.10 -0.02 0.01 0.10 0.02 -0.02 62 1 0.10 0.03 -0.08 0.13 0.04 -0.04 0.05 0.01 -0.03 63 1 0.04 0.00 -0.02 0.05 0.01 -0.02 -0.01 0.00 0.03 64 1 0.01 0.01 0.01 0.00 0.06 -0.04 0.01 -0.04 0.09 65 1 0.02 -0.05 0.02 0.04 -0.04 0.03 -0.05 0.05 -0.02 66 1 0.03 0.03 -0.03 0.01 0.01 -0.05 0.00 0.01 -0.02 67 1 0.02 0.05 -0.04 -0.02 0.01 0.02 0.00 0.03 -0.01 68 1 0.02 0.06 -0.09 -0.03 0.03 -0.09 0.01 0.03 -0.05 69 1 0.02 -0.05 -0.09 -0.01 0.18 -0.03 -0.15 0.17 0.19 70 1 0.06 -0.02 0.07 -0.19 0.06 -0.37 -0.25 0.08 -0.42 71 1 0.04 -0.03 0.03 -0.03 0.04 -0.12 -0.23 0.14 -0.27 72 1 0.03 0.02 0.06 -0.03 -0.01 -0.14 -0.03 -0.01 -0.09 73 1 0.02 0.00 -0.02 -0.01 -0.01 -0.10 -0.01 0.00 -0.04 74 1 0.04 0.01 -0.03 -0.04 0.01 -0.01 -0.03 0.01 0.02 75 1 0.00 0.02 0.01 0.01 -0.04 0.00 0.00 0.00 0.01 76 1 0.04 0.09 -0.03 -0.03 -0.14 0.05 0.00 0.07 -0.03 77 1 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 78 1 0.02 0.00 -0.05 -0.03 -0.02 0.04 0.00 0.01 -0.03 79 1 0.02 0.01 -0.01 0.00 -0.03 0.01 -0.01 0.01 -0.02 80 1 -0.06 0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.00 81 1 -0.17 0.17 0.04 -0.04 0.03 0.01 0.03 0.00 -0.01 82 1 -0.06 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 83 1 -0.12 0.01 -0.04 -0.01 -0.01 0.00 -0.01 0.01 -0.03 84 1 -0.04 0.09 0.13 -0.01 0.00 0.00 0.02 -0.01 -0.01 85 1 0.02 0.03 -0.03 -0.01 0.01 0.02 0.03 0.00 -0.01 86 1 0.01 0.01 -0.01 -0.02 -0.01 0.05 0.02 0.00 -0.01 87 1 0.02 0.02 -0.02 -0.03 -0.02 0.05 0.03 0.02 -0.04 88 1 -0.05 -0.04 0.02 0.03 0.02 -0.02 -0.01 -0.03 0.01 89 1 -0.01 0.00 0.03 0.00 -0.02 -0.03 -0.02 -0.02 0.00 90 1 0.01 0.03 0.05 -0.02 -0.05 -0.05 0.01 0.01 0.03 91 1 -0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.03 0.01 92 1 -0.01 -0.02 0.01 -0.02 -0.04 -0.03 0.01 0.01 0.02 93 1 0.00 0.03 0.03 -0.03 -0.04 -0.03 0.02 0.02 0.02 94 1 -0.03 0.00 0.00 0.02 0.02 0.00 0.00 0.01 -0.01 95 1 -0.03 0.02 -0.02 0.01 -0.02 0.06 0.00 0.01 -0.02 96 1 -0.01 0.04 -0.06 0.01 0.00 0.04 0.00 0.01 -0.02 97 1 0.09 -0.17 -0.02 0.00 0.00 -0.01 -0.02 0.00 0.01 98 1 0.09 -0.19 0.10 0.00 -0.01 0.00 -0.02 0.00 -0.03 99 1 0.00 -0.01 -0.18 0.01 0.00 0.00 0.01 0.01 -0.01 100 1 0.07 0.16 -0.04 0.01 -0.01 0.00 -0.01 -0.01 0.01 101 1 0.07 0.05 -0.07 0.01 0.00 0.00 -0.01 0.00 0.01 102 1 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.04 -0.01 103 1 0.15 -0.11 -0.03 0.00 0.01 0.00 0.03 -0.04 -0.02 104 1 0.07 0.06 0.17 0.00 0.01 0.00 0.01 -0.01 0.02 105 1 0.11 -0.11 -0.04 0.00 -0.01 -0.01 0.01 -0.02 0.00 106 1 0.00 0.13 -0.02 0.01 0.00 0.00 -0.03 0.03 0.01 107 1 -0.18 0.22 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 108 1 0.02 0.12 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.03 109 1 0.02 -0.03 0.01 0.01 0.03 -0.02 0.00 -0.03 0.01 110 1 0.08 0.04 -0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 111 1 0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.01 112 1 -0.04 0.12 0.02 0.01 -0.03 0.00 -0.02 0.03 -0.01 113 1 0.01 0.05 -0.02 -0.03 -0.01 0.01 0.04 0.00 -0.02 114 1 0.03 0.08 -0.05 -0.04 -0.01 0.01 0.03 0.01 -0.02 91 92 93 ?A ?A ?A Frequencies -- 508.9800 531.3687 534.1529 Red. masses -- 3.3869 4.8475 3.7569 Frc consts -- 0.5170 0.8064 0.6315 IR Inten -- 1.5190 7.0154 0.1055 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.04 0.02 -0.01 -0.02 0.06 0.00 0.00 -0.02 0.00 3 8 -0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.09 -0.11 0.00 -0.10 -0.04 0.05 0.02 0.01 -0.03 6 7 0.00 0.13 0.01 0.18 0.07 -0.07 -0.03 -0.02 0.04 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.12 -0.10 0.00 -0.07 -0.02 0.05 0.10 0.07 0.22 9 6 0.13 0.00 -0.05 -0.03 0.14 -0.03 0.00 -0.03 0.00 10 6 0.02 0.13 -0.04 0.07 0.08 -0.06 -0.10 -0.07 -0.20 11 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.06 -0.09 0.02 -0.06 -0.03 0.01 0.00 -0.03 -0.03 30 6 0.01 0.06 -0.01 0.18 -0.03 -0.07 0.00 -0.03 0.03 31 6 -0.01 0.05 0.03 -0.03 0.02 -0.04 -0.08 0.02 0.01 32 6 -0.02 0.04 0.01 -0.02 0.03 -0.08 -0.11 -0.04 -0.05 33 6 -0.08 -0.04 0.02 0.04 -0.09 0.00 -0.02 0.02 -0.06 34 6 -0.02 0.03 -0.06 0.06 0.04 -0.04 0.05 -0.07 -0.10 35 6 -0.01 -0.01 -0.03 0.05 0.03 0.01 0.06 -0.07 -0.01 36 6 -0.06 0.04 0.04 0.03 -0.02 0.01 -0.04 0.05 0.06 37 6 -0.06 0.01 0.00 0.08 -0.01 0.03 0.04 0.02 0.04 38 6 0.02 -0.06 0.02 0.06 0.01 0.05 0.06 0.04 -0.02 39 6 0.00 -0.07 -0.01 -0.01 0.09 0.13 0.08 0.04 0.03 40 6 -0.10 0.03 0.02 0.01 -0.15 0.04 0.02 0.02 0.03 41 6 0.02 -0.05 -0.05 -0.08 0.01 0.03 -0.02 -0.05 0.09 42 6 0.02 -0.03 -0.03 -0.11 0.02 -0.05 -0.03 -0.05 0.04 43 6 -0.04 -0.03 0.04 -0.05 -0.05 0.03 0.01 0.04 -0.06 44 6 -0.04 0.00 0.02 -0.16 -0.07 -0.04 -0.02 0.00 -0.04 45 6 -0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.01 46 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 0.04 0.02 47 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.02 0.05 0.01 48 6 0.01 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.02 0.01 49 6 0.01 -0.01 0.01 0.01 0.02 0.00 -0.02 0.03 -0.04 50 6 0.00 0.04 0.01 0.01 -0.05 -0.01 0.00 -0.01 0.01 51 6 0.00 0.01 0.02 0.01 0.00 -0.02 0.01 -0.02 -0.02 52 6 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.02 -0.01 53 6 -0.07 0.07 0.00 -0.11 -0.08 0.06 0.03 0.03 -0.03 54 6 -0.07 -0.05 0.03 0.08 -0.01 -0.02 -0.04 0.03 0.01 55 1 0.23 0.02 -0.09 0.01 0.14 -0.04 0.00 -0.03 0.04 56 1 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 1 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 68 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 70 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 71 1 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 72 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 73 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.02 0.04 -0.04 -0.04 0.06 -0.07 -0.10 -0.06 -0.05 76 1 -0.09 -0.09 0.06 0.03 -0.18 0.08 0.02 0.12 0.02 77 1 0.04 0.08 -0.06 0.01 0.05 -0.06 0.06 -0.03 -0.11 78 1 -0.06 0.05 0.07 0.02 -0.02 0.03 -0.04 0.07 0.11 79 1 -0.06 0.01 0.00 0.09 -0.01 0.06 0.07 0.05 0.09 80 1 0.02 -0.05 -0.04 -0.05 0.21 0.11 0.07 0.04 0.05 81 1 -0.18 0.13 0.07 0.06 -0.24 -0.03 -0.03 0.04 -0.05 82 1 0.05 -0.04 -0.05 -0.02 0.11 0.07 -0.04 -0.05 0.09 83 1 -0.04 -0.03 0.07 -0.05 -0.04 0.01 0.00 0.05 -0.11 84 1 -0.03 0.02 0.04 -0.18 -0.10 -0.08 -0.04 0.00 -0.07 85 1 -0.02 -0.09 0.04 -0.03 0.03 0.00 -0.04 -0.11 0.05 86 1 0.02 -0.05 -0.01 -0.02 0.01 0.01 0.02 -0.03 -0.04 87 1 0.03 0.01 -0.05 -0.04 -0.04 0.07 0.02 0.00 -0.04 88 1 0.10 0.05 0.01 -0.03 0.02 -0.01 0.08 0.08 0.02 89 1 -0.01 -0.06 -0.05 0.02 0.06 0.03 0.01 0.01 0.00 90 1 0.02 -0.04 -0.05 -0.02 0.01 0.00 0.03 0.00 -0.02 91 1 0.04 -0.05 -0.01 -0.03 0.12 -0.01 0.03 0.07 0.00 92 1 0.04 0.07 0.02 -0.05 -0.07 -0.04 0.02 0.06 0.02 93 1 0.04 -0.01 0.00 -0.06 -0.01 -0.04 0.01 0.03 0.00 94 1 0.04 0.01 -0.03 -0.04 -0.06 0.07 -0.02 -0.08 0.05 95 1 0.04 -0.01 0.00 -0.04 -0.01 0.01 -0.02 0.00 -0.05 96 1 0.02 -0.05 0.07 -0.02 0.02 -0.04 -0.01 -0.02 0.00 97 1 0.04 -0.01 -0.03 0.04 0.21 -0.14 -0.03 0.03 -0.03 98 1 0.04 -0.05 0.06 0.09 -0.04 0.12 -0.03 0.04 -0.05 99 1 0.02 0.00 -0.03 0.13 0.02 0.08 -0.02 0.02 -0.02 100 1 0.04 0.02 -0.02 0.10 -0.18 -0.03 0.02 -0.07 0.01 101 1 0.03 0.01 -0.01 0.09 -0.04 0.01 0.01 0.03 0.04 102 1 0.01 0.11 0.03 0.03 0.10 0.04 0.01 -0.01 0.02 103 1 0.01 0.05 0.03 0.03 0.07 0.01 0.03 -0.08 -0.04 104 1 0.01 0.04 0.02 0.03 0.04 -0.02 0.00 -0.02 0.03 105 1 0.02 -0.02 -0.03 0.04 -0.05 -0.10 0.00 0.00 0.02 106 1 0.08 -0.02 -0.03 0.08 0.01 -0.01 -0.08 0.05 0.01 107 1 -0.05 0.07 -0.04 -0.07 0.09 -0.05 0.00 0.00 0.01 108 1 0.00 0.06 -0.06 0.02 0.04 -0.03 -0.01 -0.01 0.03 109 1 -0.07 0.26 -0.05 -0.10 -0.05 0.04 0.14 0.26 -0.25 110 1 -0.30 -0.07 0.12 -0.12 -0.09 0.05 -0.04 -0.03 -0.22 111 1 -0.08 0.25 -0.05 -0.12 -0.09 0.06 -0.14 -0.25 -0.01 112 1 0.12 -0.28 0.01 0.12 -0.05 -0.01 0.06 0.07 0.17 113 1 -0.19 -0.09 0.09 0.04 -0.01 0.00 -0.28 0.17 0.18 114 1 -0.26 -0.07 0.12 0.06 -0.01 -0.01 0.23 -0.04 0.06 94 95 96 ?A ?A ?A Frequencies -- 548.7917 550.4850 560.1240 Red. masses -- 5.3094 4.9453 4.4190 Frc consts -- 0.9421 0.8829 0.8169 IR Inten -- 9.8970 3.3375 0.5373 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.01 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 2 12 -0.01 0.00 0.00 0.02 0.03 -0.01 0.02 0.01 0.00 3 8 0.11 0.03 -0.05 0.08 0.01 -0.02 0.02 -0.01 0.01 4 6 0.00 -0.01 -0.04 0.00 -0.01 -0.03 0.00 0.00 -0.01 5 7 0.08 -0.01 -0.06 -0.08 0.02 0.09 -0.09 -0.03 -0.06 6 7 0.01 0.02 -0.04 -0.01 -0.02 0.07 -0.08 -0.03 -0.08 7 8 -0.02 0.02 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.01 8 6 0.03 -0.04 -0.03 -0.03 0.05 0.03 0.00 0.02 -0.02 9 6 0.03 -0.03 0.02 -0.03 0.03 -0.03 0.02 0.02 0.04 10 6 -0.04 0.03 0.00 0.05 -0.03 0.02 -0.01 -0.03 -0.05 11 8 -0.07 -0.02 0.06 -0.05 -0.01 0.04 -0.02 0.00 0.01 12 6 -0.03 0.02 0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 13 6 0.04 0.00 -0.03 0.03 0.00 -0.02 0.02 -0.01 -0.01 14 6 -0.07 -0.07 0.03 -0.05 -0.05 0.02 -0.02 -0.02 0.01 15 8 -0.08 0.02 0.00 -0.05 0.02 0.00 -0.01 0.01 -0.01 16 6 0.04 0.00 0.01 0.03 0.00 0.01 0.01 0.00 0.00 17 8 -0.07 -0.11 -0.03 -0.05 -0.08 -0.02 0.00 0.00 0.01 18 6 -0.07 -0.12 0.00 -0.05 -0.09 -0.01 0.00 0.00 -0.01 19 8 0.01 -0.08 0.13 0.01 -0.06 0.08 0.00 0.00 -0.01 20 8 0.01 0.02 0.09 0.01 0.01 0.06 0.00 0.00 0.00 21 6 0.09 0.11 0.03 0.06 0.08 0.02 0.00 0.00 0.00 22 6 0.09 -0.05 -0.10 0.06 -0.04 -0.07 0.00 0.00 0.00 23 6 -0.11 0.07 -0.05 -0.08 0.05 -0.03 0.01 0.00 0.00 24 8 0.03 0.12 0.08 0.03 0.08 0.06 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 6 0.02 0.01 -0.12 0.02 0.01 -0.08 0.00 0.00 0.00 27 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.01 28 6 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 29 6 0.07 0.04 -0.02 -0.08 -0.08 0.04 -0.06 -0.09 0.06 30 6 0.08 -0.06 -0.03 -0.09 0.07 0.03 -0.08 0.03 0.05 31 6 0.05 -0.02 0.03 -0.07 0.03 -0.03 0.05 -0.03 -0.04 32 6 0.05 -0.02 0.09 -0.07 0.04 -0.12 0.10 0.13 -0.02 33 6 -0.03 0.09 0.02 0.02 -0.12 -0.02 0.02 -0.14 0.10 34 6 -0.06 -0.02 0.06 0.08 0.03 -0.09 -0.02 0.15 0.06 35 6 -0.06 -0.01 -0.02 0.08 0.00 0.03 -0.04 0.08 0.01 36 6 -0.01 0.00 -0.02 -0.01 0.01 0.03 0.08 -0.08 -0.05 37 6 -0.11 0.01 -0.03 0.14 -0.01 0.04 -0.03 -0.02 -0.01 38 6 0.05 0.01 -0.01 -0.06 -0.02 0.02 0.08 0.02 -0.06 39 6 0.02 0.07 0.06 -0.04 -0.09 -0.09 0.15 -0.01 0.03 40 6 0.05 -0.06 0.03 -0.05 0.06 -0.04 -0.03 0.11 0.08 41 6 -0.04 0.01 0.06 0.04 0.01 -0.09 0.04 -0.14 0.12 42 6 -0.05 -0.01 0.00 0.07 0.02 0.01 -0.05 -0.06 0.04 43 6 0.01 0.02 -0.03 -0.01 -0.03 0.04 0.04 0.09 -0.09 44 6 -0.07 -0.03 -0.02 0.11 0.04 0.03 -0.06 -0.01 -0.03 45 6 0.01 0.01 -0.02 -0.02 -0.02 0.02 0.00 0.01 0.00 46 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 47 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.04 -0.02 48 6 0.00 0.01 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 49 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.01 -0.03 50 6 0.00 -0.02 0.00 -0.01 0.03 0.00 0.00 0.00 0.01 51 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 52 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.03 0.03 -0.01 53 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 54 6 -0.07 0.04 0.01 0.08 -0.04 -0.01 0.02 -0.02 -0.01 55 1 0.09 -0.01 0.04 -0.10 0.00 -0.07 0.01 0.02 0.09 56 1 0.06 0.00 -0.05 0.06 0.00 -0.04 0.04 -0.01 -0.01 57 1 -0.08 -0.07 0.04 -0.07 -0.05 0.02 -0.02 -0.02 0.01 58 1 0.05 -0.01 0.01 0.03 0.00 0.01 0.01 0.00 0.00 59 1 0.03 -0.01 0.01 0.03 0.00 0.01 0.01 0.00 0.00 60 1 0.05 -0.01 0.01 0.04 -0.01 0.01 0.01 0.00 0.00 61 1 0.09 -0.06 -0.10 0.06 -0.04 -0.07 0.00 0.00 0.00 62 1 -0.08 0.10 -0.07 -0.05 0.07 -0.05 0.00 0.00 0.01 63 1 0.01 -0.04 0.15 0.01 -0.03 0.11 0.00 0.00 0.00 64 1 -0.02 0.02 0.09 -0.01 0.02 0.06 0.00 0.00 0.00 65 1 -0.10 0.17 -0.06 -0.07 0.13 -0.04 0.00 0.00 0.00 66 1 0.10 -0.07 -0.09 0.07 -0.04 -0.06 -0.01 0.01 0.00 67 1 0.13 0.05 -0.32 0.09 0.03 -0.22 -0.01 0.00 0.01 68 1 0.07 -0.09 0.02 0.05 -0.06 0.01 -0.01 0.00 0.00 69 1 -0.02 0.02 0.03 -0.01 0.02 0.03 -0.01 0.01 0.02 70 1 -0.03 0.01 -0.06 -0.03 0.01 -0.06 -0.01 0.00 -0.02 71 1 -0.03 0.01 -0.08 -0.03 0.01 -0.07 -0.02 0.01 -0.03 72 1 0.05 0.08 0.15 0.04 0.06 0.11 0.01 0.02 0.04 73 1 0.06 0.00 -0.08 0.05 0.00 -0.06 0.02 0.00 -0.02 74 1 0.07 0.03 -0.05 0.05 0.02 -0.04 0.01 0.00 -0.01 75 1 0.06 -0.06 0.09 -0.08 0.10 -0.14 0.08 0.25 -0.03 76 1 -0.03 0.14 -0.08 0.03 -0.18 0.10 -0.03 -0.34 0.09 77 1 -0.01 -0.07 0.10 0.02 0.11 -0.14 -0.02 0.21 0.04 78 1 0.00 -0.01 -0.05 -0.01 0.02 0.08 0.08 -0.09 -0.08 79 1 -0.12 0.00 -0.06 0.15 0.00 0.07 -0.04 -0.04 -0.04 80 1 -0.03 0.12 0.09 0.02 -0.16 -0.12 0.16 -0.08 0.05 81 1 0.06 -0.10 -0.04 -0.06 0.11 0.05 -0.17 0.22 -0.01 82 1 -0.05 0.08 0.08 0.04 -0.06 -0.11 0.08 -0.20 0.10 83 1 0.00 0.03 -0.05 0.00 -0.04 0.07 0.03 0.10 -0.13 84 1 -0.08 -0.04 -0.04 0.12 0.06 0.06 -0.08 -0.01 -0.06 85 1 0.03 0.01 -0.01 -0.04 -0.03 0.02 0.01 0.13 -0.06 86 1 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.05 0.03 87 1 0.03 0.02 -0.03 -0.02 -0.03 0.03 -0.07 -0.04 0.11 88 1 0.00 -0.03 0.00 0.01 0.05 0.00 -0.13 -0.07 -0.03 89 1 -0.02 -0.04 -0.02 0.01 0.03 0.02 0.03 0.08 0.05 90 1 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.05 0.03 0.02 91 1 0.04 -0.13 0.00 -0.04 0.17 0.00 -0.03 -0.02 -0.01 92 1 0.05 0.09 0.04 -0.06 -0.11 -0.05 -0.02 -0.04 -0.03 93 1 0.07 0.00 0.03 -0.07 0.00 -0.03 -0.02 -0.05 -0.02 94 1 0.06 0.07 -0.09 -0.08 -0.10 0.11 0.02 0.05 -0.02 95 1 0.05 0.01 0.00 -0.07 -0.01 -0.01 0.02 -0.01 0.06 96 1 0.02 -0.04 0.07 -0.03 0.06 -0.10 0.01 0.00 0.03 97 1 0.01 0.08 -0.06 -0.01 -0.12 0.09 -0.01 0.04 -0.05 98 1 0.03 -0.02 0.04 -0.04 0.02 -0.06 0.00 0.00 -0.01 99 1 0.05 0.01 0.03 -0.06 -0.01 -0.04 0.00 0.02 -0.03 100 1 0.04 -0.09 -0.01 -0.07 0.12 0.02 0.05 -0.08 0.00 101 1 0.04 -0.01 0.01 -0.06 0.02 -0.01 0.04 0.03 0.03 102 1 0.01 0.04 0.02 -0.02 -0.06 -0.03 0.01 0.05 0.03 103 1 0.01 -0.04 -0.02 -0.02 0.06 0.03 0.02 -0.15 -0.06 104 1 -0.01 -0.02 0.01 0.00 0.02 -0.03 -0.02 -0.04 0.07 105 1 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 0.12 106 1 -0.03 0.02 0.00 0.05 -0.03 0.00 -0.13 0.06 0.00 107 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.05 0.03 108 1 0.00 0.00 0.01 0.01 0.00 -0.01 -0.04 -0.02 0.03 109 1 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 0.06 -0.02 110 1 -0.02 -0.02 0.03 0.02 0.02 -0.02 -0.01 0.03 -0.03 111 1 0.02 0.05 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.02 112 1 -0.06 0.02 0.01 0.06 -0.03 -0.02 0.04 -0.03 0.01 113 1 -0.08 0.03 0.01 0.11 -0.05 -0.03 -0.02 0.00 0.02 114 1 -0.09 0.04 0.02 0.07 -0.04 -0.02 0.05 -0.04 0.01 97 98 99 ?A ?A ?A Frequencies -- 561.1948 567.8112 573.1920 Red. masses -- 4.6766 4.0271 3.7579 Frc consts -- 0.8678 0.7650 0.7274 IR Inten -- 3.3776 0.5405 0.1969 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 8 0.16 -0.02 0.11 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 -0.02 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 5 7 0.01 0.00 0.00 -0.04 -0.02 -0.07 -0.04 -0.03 -0.12 6 7 0.01 0.01 0.01 0.04 0.04 0.02 0.04 0.02 0.13 7 8 -0.06 0.04 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 -0.01 0.01 -0.03 -0.01 0.12 0.06 0.04 0.12 9 6 0.00 0.00 -0.01 -0.01 0.06 -0.01 0.01 -0.01 0.01 10 6 0.01 0.01 -0.01 0.05 0.00 -0.13 -0.06 -0.03 -0.13 11 8 -0.14 -0.05 0.11 0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.07 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.17 -0.06 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 14 6 -0.14 -0.15 0.08 0.01 0.01 -0.01 0.00 0.00 0.00 15 8 -0.10 0.06 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.08 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.06 0.05 -0.01 -0.02 0.00 0.01 0.00 0.00 18 6 0.04 0.07 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 -0.02 0.06 -0.08 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.01 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 21 6 -0.05 -0.07 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 6 -0.07 0.02 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 23 6 0.09 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 0.00 24 8 -0.01 -0.08 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 25 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.02 -0.02 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 -0.01 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 28 6 0.01 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 29 6 0.01 0.02 -0.01 0.00 0.16 -0.08 -0.02 -0.06 0.00 30 6 0.00 0.01 0.00 -0.06 0.15 0.04 0.06 -0.05 0.01 31 6 0.00 0.00 0.00 0.02 -0.03 -0.03 0.04 -0.04 -0.03 32 6 -0.01 -0.01 0.01 0.01 -0.08 0.07 0.07 0.09 0.02 33 6 0.00 0.04 -0.01 0.04 0.14 -0.01 0.00 -0.06 0.09 34 6 0.00 -0.02 0.01 -0.03 -0.07 0.09 -0.02 0.09 0.06 35 6 0.00 -0.01 0.00 -0.03 0.03 -0.01 -0.05 0.04 -0.02 36 6 0.00 0.00 0.00 0.07 -0.05 -0.04 0.08 -0.07 -0.05 37 6 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 -0.01 38 6 -0.01 0.00 0.01 0.01 -0.01 0.03 -0.06 0.01 0.06 39 6 -0.01 0.00 0.00 0.06 -0.09 -0.02 -0.11 0.03 -0.04 40 6 -0.01 -0.01 -0.01 -0.11 0.08 0.02 0.03 -0.08 -0.08 41 6 0.00 0.00 -0.02 0.06 -0.08 -0.06 -0.06 0.10 -0.07 42 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.06 0.01 0.01 43 6 -0.01 -0.01 0.01 -0.04 -0.04 0.04 -0.04 -0.08 0.06 44 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.04 0.01 45 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 49 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 51 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 52 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 53 6 -0.01 -0.02 0.01 -0.09 -0.12 0.06 0.02 0.03 -0.02 54 6 0.01 0.00 0.00 0.13 -0.07 -0.02 -0.03 0.02 0.01 55 1 0.01 0.01 -0.01 0.01 0.06 0.00 0.02 0.00 0.04 56 1 0.26 -0.05 -0.12 -0.03 0.00 0.01 0.00 0.00 0.00 57 1 -0.17 -0.15 0.10 0.01 0.01 -0.01 0.00 0.00 0.00 58 1 0.08 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.10 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 61 1 -0.07 0.05 0.06 0.00 -0.01 -0.02 0.01 0.00 0.00 62 1 0.07 -0.03 0.05 0.00 0.02 -0.01 0.00 0.00 0.00 63 1 0.00 0.03 -0.09 0.01 -0.01 0.02 0.00 0.00 0.00 64 1 0.00 0.01 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 65 1 0.05 -0.09 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 66 1 -0.07 0.04 -0.03 0.01 0.00 -0.02 0.00 0.00 0.01 67 1 -0.09 -0.06 0.18 0.01 0.01 -0.03 0.00 -0.01 0.00 68 1 -0.07 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 69 1 -0.07 0.09 0.23 0.01 0.00 -0.01 0.00 0.00 0.00 70 1 -0.14 0.04 -0.20 0.01 0.00 0.01 0.00 0.00 0.00 71 1 -0.16 0.06 -0.25 0.01 0.00 0.02 0.00 0.00 0.00 72 1 0.10 0.18 0.33 0.00 -0.01 -0.02 0.00 0.00 0.00 73 1 0.11 0.00 -0.16 -0.01 0.00 0.01 0.00 0.00 0.00 74 1 0.13 0.07 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 75 1 -0.01 -0.03 0.01 -0.05 -0.17 0.15 0.04 0.17 0.03 76 1 0.01 0.08 -0.03 0.05 0.20 -0.08 -0.03 -0.17 0.06 77 1 0.00 -0.04 0.01 -0.04 -0.22 0.16 0.03 0.12 0.06 78 1 0.00 0.00 0.00 0.08 -0.05 -0.05 0.09 -0.07 -0.06 79 1 0.00 0.01 0.00 -0.05 0.00 -0.01 -0.10 -0.01 -0.02 80 1 0.00 0.00 -0.01 0.15 -0.14 -0.09 -0.10 0.08 -0.07 81 1 0.00 -0.01 0.00 -0.19 0.18 0.06 0.13 -0.18 -0.04 82 1 0.01 0.00 -0.02 0.14 -0.16 -0.07 -0.15 0.14 -0.06 83 1 -0.01 -0.02 0.02 -0.04 -0.04 0.04 -0.04 -0.09 0.07 84 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.11 0.04 0.03 85 1 0.00 0.00 0.00 0.01 0.10 -0.06 0.01 0.11 -0.06 86 1 0.00 0.00 0.00 -0.02 0.05 0.00 -0.03 0.05 0.02 87 1 0.00 0.00 0.00 -0.05 -0.03 0.06 -0.06 -0.05 0.09 88 1 0.00 0.00 0.00 -0.11 -0.05 -0.01 -0.12 -0.06 -0.02 89 1 0.00 0.00 0.00 0.03 0.08 0.06 0.04 0.10 0.06 90 1 0.00 0.00 0.00 -0.02 0.05 0.04 -0.04 0.05 0.03 91 1 0.01 -0.01 0.00 0.02 -0.04 -0.01 0.02 -0.08 -0.02 92 1 0.01 0.01 0.01 0.02 0.05 0.01 0.03 0.07 0.01 93 1 0.01 0.01 0.01 0.02 0.00 0.00 0.03 -0.03 -0.01 94 1 0.00 0.00 -0.01 0.03 0.02 -0.03 0.06 0.06 -0.06 95 1 0.00 0.00 -0.01 0.03 0.00 0.00 0.05 -0.01 0.04 96 1 0.00 0.00 0.00 0.01 -0.03 0.05 0.02 -0.06 0.10 97 1 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.09 0.08 98 1 0.00 -0.01 0.00 0.01 0.00 0.00 -0.05 0.05 -0.08 99 1 0.01 0.00 0.00 0.00 0.01 -0.01 -0.06 0.00 -0.03 100 1 0.00 0.01 0.00 0.01 0.00 -0.01 -0.07 0.09 0.02 101 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 0.01 0.00 102 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 -0.11 -0.03 103 1 0.00 0.02 0.01 0.01 0.07 0.03 0.00 0.12 0.04 104 1 0.01 0.01 -0.01 0.02 0.04 -0.01 0.03 0.03 -0.07 105 1 0.01 -0.01 -0.02 0.03 -0.03 -0.07 0.04 -0.06 -0.13 106 1 0.02 0.00 0.00 0.08 -0.01 -0.01 0.10 -0.03 0.01 107 1 -0.01 0.01 -0.01 -0.05 0.06 -0.05 -0.05 0.06 -0.02 108 1 0.01 0.01 0.00 0.00 0.04 -0.04 0.05 0.01 -0.01 109 1 -0.01 -0.01 0.00 -0.04 -0.04 -0.03 0.09 0.19 -0.17 110 1 -0.02 -0.02 0.00 -0.08 -0.13 -0.04 -0.04 -0.02 -0.13 111 1 -0.02 -0.03 0.01 -0.17 -0.27 0.08 -0.10 -0.14 -0.01 112 1 0.02 -0.01 0.00 0.21 -0.12 0.03 0.04 0.05 0.13 113 1 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.21 0.13 0.13 114 1 0.00 -0.01 0.00 0.19 -0.11 0.03 0.16 -0.03 0.04 100 101 102 ?A ?A ?A Frequencies -- 585.1352 609.9613 617.2618 Red. masses -- 5.0526 3.3023 3.3853 Frc consts -- 1.0192 0.7239 0.7599 IR Inten -- 5.6175 1.0224 0.1615 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.05 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.04 0.02 0.14 6 7 0.00 0.00 0.00 -0.01 -0.01 -0.12 -0.02 -0.01 -0.10 7 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 -0.02 -0.02 -0.05 0.00 -0.01 -0.04 9 6 0.00 0.00 0.00 0.02 0.04 0.05 0.00 0.00 -0.03 10 6 0.01 0.00 0.00 0.00 0.01 -0.03 0.02 0.03 0.07 11 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.05 0.15 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.09 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.19 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.08 -0.08 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.17 0.13 0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.18 -0.21 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 8 -0.17 0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.05 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.03 -0.04 0.13 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 0.00 0.03 0.02 0.07 -0.03 -0.03 -0.13 30 6 -0.01 0.01 0.00 0.05 0.02 0.13 0.02 -0.01 0.06 31 6 0.00 0.00 0.00 0.05 0.03 0.05 -0.09 -0.04 -0.09 32 6 0.00 0.00 0.00 0.05 -0.03 0.00 -0.12 0.03 0.01 33 6 0.00 0.01 0.00 0.00 -0.01 -0.04 0.01 0.03 0.07 34 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.10 -0.03 -0.02 35 6 0.00 0.00 0.00 -0.01 0.01 0.06 0.03 -0.03 -0.12 36 6 0.00 0.00 0.00 -0.08 0.05 0.02 0.12 -0.08 -0.02 37 6 0.00 0.00 0.00 0.07 -0.01 -0.01 -0.13 0.02 0.01 38 6 0.01 -0.01 0.00 0.05 0.08 0.11 0.02 0.04 0.04 39 6 0.00 -0.01 0.00 0.08 0.06 -0.02 0.04 0.03 -0.01 40 6 0.00 0.01 0.00 -0.05 -0.02 -0.06 -0.01 -0.02 -0.03 41 6 0.01 0.00 0.00 -0.10 -0.07 0.04 -0.06 -0.04 0.04 42 6 -0.01 0.01 0.00 0.02 -0.08 0.12 0.01 -0.05 0.07 43 6 0.00 0.00 0.00 -0.08 -0.10 0.04 -0.03 -0.03 0.01 44 6 0.00 0.00 0.00 0.13 0.05 -0.02 0.07 0.03 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 46 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.04 0.04 0.04 47 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.04 0.01 48 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.03 0.05 49 6 0.00 0.00 0.00 -0.02 0.03 -0.06 -0.01 0.01 -0.03 50 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 51 6 -0.01 0.00 0.00 0.01 -0.04 -0.06 0.01 -0.02 -0.03 52 6 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.02 0.01 0.00 53 6 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.01 54 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 55 1 0.00 0.00 0.00 0.04 0.04 0.05 0.01 0.00 -0.06 56 1 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 58 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.27 0.11 0.12 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.23 -0.24 0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.11 0.04 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.09 -0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.01 -0.17 0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.04 -0.04 0.48 -0.01 0.00 0.00 0.00 0.00 0.00 67 1 0.03 0.08 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 0.09 0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 70 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 71 1 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 72 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 75 1 -0.01 -0.01 0.01 0.11 -0.06 -0.05 -0.22 0.07 0.10 76 1 0.00 0.01 0.00 -0.01 -0.01 -0.10 0.03 0.06 0.19 77 1 0.00 -0.01 0.01 -0.11 0.01 -0.02 0.22 -0.07 0.03 78 1 0.00 0.00 0.00 -0.08 0.03 -0.02 0.12 -0.04 0.05 79 1 0.00 0.00 0.00 0.05 -0.02 -0.05 -0.08 0.05 0.10 80 1 0.00 0.00 0.00 0.17 0.10 -0.13 0.07 0.06 -0.05 81 1 -0.01 0.01 0.01 -0.08 -0.04 -0.19 -0.03 -0.03 -0.10 82 1 0.02 -0.02 0.00 -0.21 -0.13 0.01 -0.12 -0.06 0.03 83 1 0.00 0.00 0.00 -0.10 -0.09 -0.05 -0.04 -0.02 -0.03 84 1 0.00 0.00 0.00 0.10 0.05 -0.08 0.05 0.03 -0.04 85 1 0.00 0.00 0.00 0.02 -0.08 0.05 -0.05 0.11 -0.06 86 1 0.00 0.00 0.00 0.03 -0.05 0.01 -0.04 0.08 -0.03 87 1 0.00 0.00 0.00 0.07 0.06 -0.10 -0.11 -0.10 0.15 88 1 0.00 0.00 0.00 0.11 0.02 0.01 -0.16 -0.02 -0.02 89 1 0.00 0.00 0.00 -0.07 -0.14 -0.09 0.11 0.22 0.15 90 1 0.00 0.00 0.00 0.02 -0.07 -0.04 -0.03 0.11 0.07 91 1 0.00 0.00 0.00 -0.04 0.05 0.02 0.09 -0.10 -0.03 92 1 0.00 0.00 0.00 -0.05 -0.12 -0.03 0.10 0.22 0.07 93 1 0.00 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.01 94 1 0.00 0.00 0.00 -0.06 -0.01 0.04 0.11 0.03 -0.08 95 1 0.00 0.00 0.00 -0.04 0.01 -0.02 0.08 -0.02 0.03 96 1 0.00 0.00 0.00 -0.02 0.07 -0.12 0.04 -0.14 0.22 97 1 0.00 0.00 0.00 -0.07 -0.13 0.09 -0.04 -0.07 0.06 98 1 0.00 0.00 0.00 -0.13 0.13 -0.22 -0.07 0.06 -0.11 99 1 0.00 0.00 0.00 -0.14 0.02 -0.10 -0.07 0.01 -0.05 100 1 0.00 0.00 0.00 -0.08 0.06 0.06 -0.04 0.04 0.03 101 1 0.00 0.00 0.00 -0.08 0.06 0.05 -0.04 0.04 0.02 102 1 0.00 0.00 0.00 -0.01 -0.15 -0.03 -0.01 -0.08 -0.02 103 1 -0.01 0.00 0.00 0.05 0.13 0.01 0.02 0.03 -0.01 104 1 0.00 0.00 0.00 0.06 0.05 -0.08 0.02 0.01 -0.03 105 1 -0.01 0.01 0.00 0.08 -0.13 -0.25 0.03 -0.05 -0.09 106 1 0.00 0.00 0.00 0.12 0.03 0.00 0.03 0.02 0.00 107 1 0.00 0.00 0.00 -0.15 0.17 -0.08 -0.06 0.06 -0.02 108 1 0.00 0.00 0.00 0.05 0.06 -0.03 0.02 0.02 0.00 109 1 0.00 0.00 0.00 -0.04 -0.05 0.05 -0.03 -0.03 0.06 110 1 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 0.02 0.06 111 1 -0.01 -0.01 0.00 0.02 0.04 0.00 0.06 0.11 -0.01 112 1 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.05 -0.02 -0.06 113 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.08 -0.07 -0.07 114 1 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.14 0.04 -0.02 103 104 105 ?A ?A ?A Frequencies -- 641.1040 642.6640 648.5173 Red. masses -- 3.7793 4.6224 3.8002 Frc consts -- 0.9152 1.1248 0.9417 IR Inten -- 17.6177 21.7463 2.7408 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.05 -0.05 0.03 0.10 -0.10 0.00 -0.01 0.01 2 12 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 3 8 -0.04 0.00 0.00 -0.08 0.01 0.01 0.01 0.00 0.00 4 6 0.04 -0.08 -0.04 0.08 -0.15 -0.07 0.00 0.01 0.00 5 7 0.01 0.05 -0.05 0.00 -0.02 0.05 0.04 0.02 0.10 6 7 0.03 -0.05 -0.04 -0.01 0.03 0.03 0.01 -0.02 0.07 7 8 -0.08 0.03 0.00 -0.15 0.05 0.00 0.01 0.00 0.00 8 6 -0.02 0.06 0.07 -0.01 -0.04 -0.07 -0.03 -0.04 -0.18 9 6 -0.09 -0.04 -0.04 0.06 0.03 0.04 0.06 -0.03 0.19 10 6 -0.01 -0.04 0.09 0.00 0.02 -0.08 -0.08 -0.08 -0.16 11 8 0.04 -0.03 -0.02 0.08 -0.05 -0.03 0.00 0.00 0.00 12 6 0.04 0.02 0.01 0.07 0.02 0.01 0.00 0.00 0.00 13 6 0.00 0.05 -0.01 0.00 0.07 -0.01 0.00 -0.01 0.00 14 6 0.10 -0.06 0.06 0.19 -0.12 0.11 -0.01 0.01 -0.01 15 8 -0.06 0.00 0.01 -0.11 0.00 0.01 0.00 0.00 0.00 16 6 -0.04 0.01 -0.02 -0.07 0.01 -0.03 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 18 6 0.00 0.00 0.01 0.01 0.01 0.06 0.00 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.01 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 27 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 28 6 0.01 0.02 0.08 0.02 0.03 0.15 0.00 0.00 -0.01 29 6 0.03 -0.06 0.00 -0.02 0.04 -0.01 -0.01 0.01 -0.01 30 6 0.02 0.05 0.02 -0.01 -0.03 -0.01 0.02 0.03 0.01 31 6 0.04 0.05 0.00 -0.03 -0.04 0.00 -0.05 -0.10 0.03 32 6 0.05 0.02 0.01 -0.03 -0.01 -0.01 -0.05 0.02 -0.02 33 6 0.02 -0.05 0.03 -0.01 0.03 -0.01 -0.03 0.01 0.00 34 6 0.04 0.03 -0.04 -0.02 -0.02 0.02 -0.01 -0.02 0.00 35 6 -0.01 -0.11 -0.01 0.01 0.08 -0.01 0.03 0.10 -0.03 36 6 -0.04 0.03 0.03 0.02 -0.01 -0.01 0.02 0.00 -0.01 37 6 -0.10 0.02 -0.02 0.05 -0.01 0.01 0.05 -0.01 0.02 38 6 0.10 -0.08 0.02 -0.07 0.06 -0.01 0.10 -0.08 0.01 39 6 0.05 0.02 -0.01 -0.03 -0.02 0.01 0.03 0.03 -0.01 40 6 0.00 0.07 -0.02 0.00 -0.04 0.01 0.02 0.06 -0.02 41 6 0.07 -0.02 -0.06 -0.04 0.01 0.04 0.06 0.00 -0.06 42 6 -0.08 0.14 0.01 0.05 -0.09 -0.01 -0.07 0.13 0.01 43 6 -0.07 -0.07 0.08 0.05 0.04 -0.05 -0.07 -0.06 0.08 44 6 -0.03 -0.03 -0.01 0.02 0.02 0.01 -0.03 -0.03 -0.01 45 6 -0.01 -0.02 0.02 0.01 0.01 -0.02 0.01 0.02 -0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 47 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 48 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.02 0.03 49 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 -0.05 -0.02 0.00 0.04 0.01 0.00 -0.05 -0.02 51 6 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 0.03 52 6 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 53 6 0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 0.03 -0.04 54 6 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.04 0.01 -0.01 55 1 -0.14 -0.05 -0.04 0.08 0.04 0.04 0.05 -0.03 0.20 56 1 0.02 0.05 -0.01 0.01 0.08 -0.02 0.00 -0.01 0.00 57 1 0.17 -0.05 0.11 0.31 -0.10 0.20 -0.02 0.00 -0.01 58 1 -0.08 -0.02 0.00 -0.14 -0.03 -0.01 0.01 0.00 0.00 59 1 -0.12 0.00 -0.02 -0.23 0.00 -0.04 0.01 0.00 0.00 60 1 0.03 -0.04 0.05 0.06 -0.07 0.10 0.00 0.00 -0.01 61 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 62 1 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 -0.01 63 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 64 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 65 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 67 1 0.00 0.01 0.00 0.03 0.02 -0.06 0.00 0.01 0.00 68 1 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 0.01 -0.01 69 1 -0.01 -0.03 -0.05 -0.01 -0.05 -0.08 0.00 0.00 0.01 70 1 0.02 -0.01 0.05 0.03 -0.02 0.09 0.00 0.00 -0.01 71 1 0.00 -0.02 -0.03 0.01 -0.04 -0.04 0.00 0.00 0.00 72 1 -0.04 0.01 -0.01 -0.07 0.03 -0.02 0.01 0.00 0.00 73 1 -0.03 0.02 0.04 -0.06 0.03 0.06 0.00 0.00 -0.01 74 1 -0.04 0.07 0.19 -0.08 0.14 0.36 0.01 -0.01 -0.02 75 1 0.08 0.05 -0.02 -0.04 0.03 -0.02 -0.05 0.10 -0.04 76 1 0.02 -0.02 0.01 -0.01 0.05 -0.01 -0.03 0.01 0.04 77 1 0.12 0.18 -0.09 -0.05 -0.11 0.04 -0.03 -0.12 0.04 78 1 -0.05 0.02 0.04 0.03 -0.01 -0.02 0.03 0.00 -0.03 79 1 -0.09 0.04 0.00 0.04 -0.02 0.01 0.04 -0.03 0.02 80 1 0.05 0.10 -0.04 -0.01 -0.08 0.02 0.00 0.13 -0.02 81 1 -0.01 0.09 -0.01 0.00 -0.05 0.01 0.02 0.07 0.00 82 1 0.18 -0.15 -0.10 -0.11 0.10 0.06 0.15 -0.10 -0.08 83 1 -0.09 -0.05 0.05 0.06 0.03 -0.03 -0.09 -0.05 0.04 84 1 -0.05 -0.07 -0.05 0.03 0.05 0.03 -0.05 -0.06 -0.04 85 1 -0.01 -0.05 0.04 0.00 0.02 -0.02 0.00 0.00 -0.02 86 1 0.00 -0.04 0.03 0.00 0.02 -0.02 0.02 0.03 -0.06 87 1 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.04 88 1 0.09 0.04 0.01 -0.04 -0.02 0.00 -0.05 -0.02 0.01 89 1 -0.02 -0.05 -0.05 0.01 0.03 0.03 0.02 0.04 0.04 90 1 0.01 -0.04 -0.04 0.00 0.03 0.02 0.01 0.05 0.04 91 1 0.05 -0.15 -0.01 -0.03 0.08 0.00 -0.03 0.09 -0.01 92 1 0.07 0.14 0.06 -0.04 -0.07 -0.03 -0.04 -0.07 -0.04 93 1 0.08 0.02 0.04 -0.04 -0.02 -0.02 -0.05 -0.03 -0.03 94 1 0.06 0.05 -0.09 -0.02 -0.02 0.04 -0.01 -0.02 0.05 95 1 0.04 0.01 -0.03 -0.02 -0.01 0.03 -0.01 -0.02 0.05 96 1 0.02 -0.05 0.08 -0.01 0.02 -0.02 0.00 0.01 0.00 97 1 0.01 0.08 -0.05 0.00 -0.05 0.03 0.01 0.08 -0.05 98 1 0.02 0.01 0.03 -0.01 0.00 -0.02 0.03 0.00 0.04 99 1 0.04 -0.01 0.06 -0.03 0.00 -0.04 0.04 0.00 0.06 100 1 -0.01 -0.04 -0.02 0.01 0.02 0.01 -0.01 -0.04 -0.02 101 1 0.00 -0.07 -0.03 0.00 0.04 0.02 0.01 -0.07 -0.03 102 1 0.00 -0.05 -0.04 0.00 0.04 0.03 0.00 -0.05 -0.03 103 1 0.03 0.12 0.07 -0.02 -0.07 -0.04 0.02 0.11 0.07 104 1 0.02 0.07 0.02 -0.01 -0.05 -0.02 0.02 0.07 0.03 105 1 0.04 -0.05 -0.10 -0.03 0.03 0.06 0.04 -0.04 -0.08 106 1 0.18 -0.04 -0.03 -0.11 0.02 0.02 0.17 -0.05 -0.03 107 1 -0.13 0.14 -0.10 0.08 -0.09 0.06 -0.11 0.12 -0.09 108 1 -0.01 0.09 -0.08 0.01 -0.06 0.05 -0.01 0.08 -0.08 109 1 0.07 -0.01 -0.06 -0.06 -0.03 0.07 -0.07 -0.15 0.17 110 1 0.10 0.04 -0.10 -0.04 -0.02 0.08 0.07 0.07 0.10 111 1 -0.04 -0.17 0.03 0.05 0.12 -0.01 0.21 0.26 -0.04 112 1 -0.15 0.13 -0.03 0.11 -0.08 0.03 0.01 0.08 0.14 113 1 0.14 -0.02 -0.09 -0.11 0.04 0.07 -0.25 0.18 0.15 114 1 -0.01 0.06 -0.07 0.04 -0.05 0.05 0.25 -0.07 0.04 106 107 108 ?A ?A ?A Frequencies -- 650.8013 662.1140 665.5226 Red. masses -- 3.8153 3.8504 6.4022 Frc consts -- 0.9521 0.9945 1.6707 IR Inten -- 3.7124 2.3054 83.7607 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.02 0.02 2 12 0.01 0.00 0.00 0.01 0.01 -0.01 0.03 0.02 0.05 3 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.06 0.06 4 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.02 0.04 0.02 5 7 0.00 -0.05 -0.06 -0.02 -0.05 0.02 -0.01 0.00 -0.02 6 7 -0.03 -0.01 -0.06 -0.04 0.03 0.01 0.00 0.01 -0.01 7 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 8 6 0.10 0.00 0.14 0.04 -0.04 -0.03 -0.01 0.00 0.02 9 6 0.00 -0.08 -0.14 0.07 0.00 -0.01 0.00 0.04 -0.02 10 6 0.03 0.04 0.15 0.01 0.03 -0.03 0.02 0.02 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 14 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.04 0.02 -0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 17 8 0.00 0.00 0.01 0.00 -0.01 0.01 -0.03 0.09 -0.15 18 6 0.00 0.00 -0.02 0.00 0.00 -0.03 0.04 0.01 0.37 19 8 0.00 0.01 0.00 0.00 0.02 0.01 0.01 -0.28 -0.12 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.03 0.01 21 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.09 0.11 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.13 0.11 23 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.02 -0.06 24 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.09 -0.06 26 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.05 -0.15 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 28 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 29 6 -0.02 0.05 0.01 -0.05 0.05 0.00 0.01 0.00 0.00 30 6 0.01 -0.02 0.02 -0.01 -0.05 0.02 -0.01 -0.02 0.01 31 6 -0.06 -0.15 0.06 0.02 0.21 -0.15 0.01 -0.01 0.01 32 6 -0.06 0.02 -0.02 -0.03 -0.07 0.00 0.02 0.00 0.00 33 6 -0.06 0.04 -0.02 0.01 0.04 -0.01 0.01 0.00 0.00 34 6 -0.07 -0.03 0.04 -0.05 0.04 0.06 0.01 0.00 -0.01 35 6 0.03 0.21 -0.01 -0.06 -0.14 0.12 0.00 0.00 -0.01 36 6 0.04 -0.02 -0.04 0.08 -0.09 -0.04 -0.02 0.01 0.01 37 6 0.13 -0.03 0.03 0.09 0.01 0.01 -0.02 0.00 0.00 38 6 0.07 -0.08 -0.02 0.10 -0.15 -0.07 0.03 -0.06 -0.03 39 6 -0.01 0.03 -0.01 -0.06 0.03 -0.01 -0.03 0.00 0.00 40 6 0.02 0.01 -0.02 0.03 -0.02 -0.02 0.00 -0.02 0.00 41 6 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.02 -0.01 0.02 42 6 -0.05 0.07 0.04 -0.08 0.10 0.08 -0.03 0.04 0.04 43 6 -0.02 -0.01 0.01 0.00 0.03 -0.02 0.01 0.03 -0.02 44 6 0.02 0.00 0.00 0.09 0.01 0.00 0.06 0.01 0.00 45 6 0.03 0.04 -0.05 -0.01 -0.02 0.04 0.00 0.00 0.00 46 6 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 47 6 0.00 -0.03 -0.02 0.01 0.04 0.02 0.00 0.00 0.00 48 6 0.01 -0.02 0.04 0.00 0.02 -0.03 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 51 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.01 0.01 52 6 -0.02 0.02 -0.01 -0.03 0.02 -0.02 -0.01 0.01 -0.01 53 6 0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.01 0.01 54 6 -0.04 0.02 0.03 -0.01 0.00 0.00 0.02 -0.01 0.00 55 1 0.03 -0.08 -0.14 0.11 0.01 0.00 0.00 0.04 -0.02 56 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 57 1 0.02 -0.01 0.02 0.02 -0.01 0.00 -0.08 0.02 -0.04 58 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 59 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 60 1 0.00 -0.01 0.01 0.00 0.00 0.01 -0.02 0.02 -0.02 61 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.15 0.06 0.09 62 1 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.03 -0.01 -0.20 63 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.14 0.18 -0.30 64 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.02 -0.11 65 1 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.15 0.00 66 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.11 -0.03 0.06 67 1 -0.01 0.00 0.02 -0.01 -0.01 0.03 0.16 0.17 -0.32 68 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.12 0.06 -0.12 69 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.04 70 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 71 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.01 -0.07 72 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.02 73 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 74 1 0.00 0.01 0.02 -0.01 0.01 0.03 0.02 -0.02 -0.08 75 1 -0.05 0.11 -0.06 -0.12 -0.28 0.15 0.03 0.01 -0.01 76 1 -0.07 0.02 -0.01 0.00 0.02 -0.04 0.01 -0.01 0.00 77 1 -0.17 -0.24 0.11 -0.09 0.14 0.00 0.01 -0.01 0.00 78 1 0.07 0.00 -0.08 0.05 -0.09 0.06 -0.01 0.01 0.00 79 1 0.11 -0.07 0.01 0.07 0.03 -0.04 -0.02 0.00 0.00 80 1 -0.07 0.12 0.01 -0.19 0.17 0.06 -0.08 0.04 0.02 81 1 0.02 0.01 -0.03 0.03 -0.02 -0.02 0.00 -0.02 0.00 82 1 0.02 -0.07 -0.02 -0.01 -0.11 0.00 -0.01 -0.07 0.00 83 1 -0.03 0.00 0.01 -0.01 0.05 0.00 0.01 0.03 -0.01 84 1 0.01 -0.03 -0.04 0.06 -0.03 -0.06 0.04 0.00 -0.03 85 1 0.02 0.02 -0.05 -0.01 0.20 -0.07 0.00 -0.03 0.02 86 1 0.03 0.05 -0.07 -0.08 0.04 0.10 0.01 -0.01 0.00 87 1 0.02 0.02 -0.06 -0.12 -0.09 0.23 0.02 0.01 -0.02 88 1 -0.11 -0.07 0.00 -0.12 -0.03 -0.06 0.03 0.01 0.01 89 1 0.01 0.05 0.06 0.04 0.10 0.05 -0.01 -0.02 -0.02 90 1 0.00 0.06 0.07 -0.06 -0.01 -0.03 0.01 -0.01 -0.01 91 1 -0.08 0.21 0.00 -0.02 0.07 0.05 0.00 -0.02 0.00 92 1 -0.10 -0.21 -0.10 -0.02 -0.04 0.00 0.01 0.02 0.00 93 1 -0.12 -0.06 -0.07 0.00 0.08 0.04 0.01 -0.01 0.00 94 1 -0.06 -0.04 0.12 -0.10 -0.09 0.09 0.01 0.01 -0.02 95 1 -0.04 -0.03 0.08 -0.07 0.03 -0.09 0.01 0.00 0.00 96 1 -0.02 0.06 -0.07 -0.04 0.08 -0.17 0.00 -0.01 0.02 97 1 -0.01 0.00 0.02 -0.03 -0.06 0.09 -0.02 -0.05 0.06 98 1 -0.02 0.02 -0.03 -0.06 0.05 -0.08 -0.04 0.03 -0.06 99 1 -0.01 -0.01 0.02 -0.04 -0.01 0.02 -0.03 -0.01 0.00 100 1 -0.04 0.02 0.01 -0.10 0.09 0.02 -0.06 0.06 0.02 101 1 -0.02 -0.03 -0.02 -0.07 -0.04 -0.03 -0.04 -0.01 -0.01 102 1 -0.01 -0.08 -0.04 -0.02 -0.17 -0.08 -0.01 -0.09 -0.04 103 1 0.02 0.00 0.01 0.01 -0.09 -0.02 -0.01 -0.06 -0.02 104 1 0.00 0.02 0.04 -0.02 0.00 0.09 -0.01 -0.01 0.04 105 1 0.01 -0.01 0.00 -0.01 0.04 0.10 -0.02 0.03 0.07 106 1 0.05 -0.01 -0.02 -0.02 0.00 -0.03 -0.04 0.00 -0.01 107 1 -0.05 0.05 -0.04 -0.02 0.01 -0.02 0.01 -0.02 0.00 108 1 -0.02 0.05 -0.04 -0.05 0.04 -0.04 -0.03 0.01 -0.01 109 1 0.11 0.25 -0.18 0.00 0.08 -0.01 -0.01 0.00 -0.01 110 1 -0.10 -0.06 -0.08 -0.09 -0.03 0.07 -0.02 -0.02 0.00 111 1 -0.11 -0.09 -0.02 0.01 0.13 -0.04 -0.03 -0.04 0.01 112 1 -0.10 -0.02 -0.09 0.07 -0.09 0.01 0.04 -0.04 -0.01 113 1 0.13 -0.12 -0.10 -0.08 -0.01 0.04 0.01 -0.02 0.00 114 1 -0.26 0.09 -0.03 -0.06 -0.01 0.03 -0.02 0.00 0.00 109 110 111 ?A ?A ?A Frequencies -- 668.9617 680.2997 682.9874 Red. masses -- 3.5503 5.7878 5.9897 Frc consts -- 0.9361 1.5782 1.6462 IR Inten -- 7.0231 41.7324 17.5944 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 0.03 2 12 0.00 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 3 8 0.00 0.01 0.01 0.01 -0.04 -0.06 -0.10 -0.04 0.05 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.16 0.08 5 7 0.02 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 7 -0.01 -0.04 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.05 -0.01 8 6 0.05 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.01 -0.12 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 -0.03 -0.04 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.07 -0.16 0.00 12 6 0.00 0.00 0.00 0.01 0.02 0.04 0.15 0.17 0.32 13 6 0.01 0.00 0.00 -0.04 0.02 -0.01 0.11 0.21 -0.08 14 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.05 -0.04 15 8 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.15 -0.14 0.03 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.02 -0.03 -0.05 -0.01 0.05 0.01 -0.01 0.01 18 6 0.01 0.00 0.07 -0.04 -0.12 -0.21 0.00 0.01 -0.01 19 8 0.00 -0.05 -0.02 0.04 0.02 0.11 -0.01 0.02 -0.01 20 8 0.01 -0.01 0.00 0.19 0.01 -0.03 -0.02 0.00 0.00 21 6 0.00 -0.01 0.01 0.04 -0.10 0.33 0.00 0.01 -0.03 22 6 -0.01 0.02 0.02 -0.10 0.07 0.09 0.01 -0.02 -0.01 23 6 -0.02 0.00 -0.01 0.12 -0.20 -0.08 0.00 0.02 0.01 24 8 -0.01 0.00 -0.01 -0.01 0.15 -0.03 0.00 -0.01 0.01 25 6 -0.01 0.01 -0.01 -0.11 0.14 -0.12 0.01 -0.02 0.01 26 6 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.23 28 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.06 29 6 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.02 0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 31 6 -0.01 0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 6 -0.05 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.03 -0.06 0.08 0.00 0.00 0.00 0.00 0.01 0.00 36 6 0.07 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.10 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.07 0.15 0.09 -0.02 0.03 0.01 0.00 0.00 0.00 39 6 0.10 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 6 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 6 0.03 0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.08 -0.09 -0.09 0.02 -0.03 -0.01 0.00 0.00 0.00 43 6 -0.05 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.14 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 45 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 51 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 52 6 0.03 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 53 6 0.06 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.07 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 56 1 0.00 0.01 0.00 0.04 0.01 -0.01 0.37 0.23 -0.30 57 1 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.24 0.04 -0.07 58 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 59 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.01 0.02 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.04 61 1 -0.01 0.01 0.02 -0.34 0.09 -0.05 0.03 -0.01 0.00 62 1 -0.01 0.01 -0.03 0.09 -0.22 -0.03 0.00 0.02 0.01 63 1 -0.02 0.02 -0.04 -0.18 0.20 -0.27 0.03 -0.03 0.04 64 1 0.00 -0.01 -0.01 -0.10 0.05 -0.08 0.01 0.00 0.01 65 1 0.01 -0.03 0.00 -0.13 0.03 -0.12 0.00 0.01 0.01 66 1 0.02 -0.01 0.02 -0.11 0.09 0.02 -0.01 0.00 -0.01 67 1 0.03 0.03 -0.06 -0.12 -0.04 0.29 0.00 0.00 0.00 68 1 0.03 0.01 -0.01 -0.04 0.15 -0.23 0.00 -0.01 0.03 69 1 0.00 0.00 0.01 0.01 -0.01 -0.07 -0.02 -0.08 -0.29 70 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.05 -0.03 -0.07 71 1 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.04 -0.31 72 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.08 -0.10 73 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 0.01 74 1 0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 -0.03 -0.06 75 1 -0.10 -0.12 0.06 0.00 0.00 0.00 0.00 -0.02 0.01 76 1 -0.04 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 77 1 -0.09 0.09 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 78 1 0.06 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.23 -0.09 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 81 1 0.00 0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 82 1 0.03 0.14 -0.02 -0.01 0.03 0.01 0.00 -0.01 0.00 83 1 -0.04 -0.10 0.03 0.01 0.00 0.00 0.00 0.00 0.00 84 1 -0.11 0.02 0.06 -0.01 0.00 0.01 0.00 0.00 0.00 85 1 0.00 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.05 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.08 -0.06 0.15 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.13 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.04 0.09 0.06 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.04 0.12 0.04 0.00 0.00 0.00 0.00 0.01 0.00 92 1 -0.04 -0.08 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 93 1 -0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.09 -0.08 0.10 0.00 0.00 0.00 0.00 0.00 0.00 95 1 -0.07 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 96 1 -0.03 0.07 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.05 0.12 -0.15 0.01 0.01 -0.01 0.00 -0.01 0.00 98 1 0.09 -0.07 0.13 0.01 -0.01 0.01 0.00 0.01 0.00 99 1 0.07 0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 100 1 0.14 -0.15 -0.04 0.02 -0.01 0.00 -0.01 0.01 0.00 101 1 0.10 0.02 0.02 0.01 0.01 0.01 -0.01 0.00 0.00 102 1 0.03 0.21 0.09 0.00 0.03 0.02 0.00 -0.01 0.00 103 1 -0.01 0.18 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 104 1 0.04 0.04 -0.11 0.00 -0.01 -0.02 0.00 0.00 0.00 105 1 0.04 -0.08 -0.19 0.00 0.00 -0.01 0.00 0.00 0.01 106 1 0.13 -0.02 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 107 1 -0.04 0.06 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 108 1 0.07 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 109 1 0.07 0.10 -0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 110 1 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 111 1 0.03 0.06 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 112 1 -0.15 0.09 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 113 1 0.01 0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 114 1 -0.06 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 112 113 114 ?A ?A ?A Frequencies -- 727.9113 737.0148 742.9488 Red. masses -- 4.1423 3.7660 3.5834 Frc consts -- 1.2931 1.2053 1.1654 IR Inten -- 0.5632 10.6917 2.8259 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 12 0.03 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 3 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 5 7 -0.14 -0.09 0.05 0.00 0.00 0.00 -0.09 -0.09 0.05 6 7 -0.16 0.02 0.03 0.01 0.00 0.00 0.15 -0.04 -0.02 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.02 0.00 0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 9 6 0.04 0.01 -0.03 0.00 0.00 0.00 0.00 -0.07 -0.03 10 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.02 -0.04 0.01 11 8 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.15 -0.01 0.00 -0.01 0.00 0.00 18 6 0.00 0.01 0.01 0.01 0.09 0.04 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 -0.01 0.07 -0.04 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.04 -0.07 0.00 0.00 0.00 21 6 0.00 0.00 0.01 -0.03 -0.16 0.27 0.00 0.01 -0.01 22 6 0.00 -0.01 -0.01 0.09 -0.09 -0.13 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 -0.19 0.04 0.00 0.01 -0.01 0.00 24 8 0.00 0.00 0.00 0.02 0.02 -0.08 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.03 -0.03 0.06 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 29 6 -0.09 0.00 0.02 0.00 0.00 0.00 -0.08 -0.03 0.02 30 6 -0.06 -0.04 0.02 0.00 0.00 0.00 0.08 0.02 -0.03 31 6 0.00 0.05 -0.04 0.00 0.00 0.00 0.00 0.05 -0.05 32 6 0.04 -0.08 -0.03 0.00 0.00 0.00 0.02 -0.07 -0.03 33 6 0.20 0.02 -0.06 0.00 0.00 0.00 0.16 0.03 -0.05 34 6 0.05 -0.04 0.07 0.00 0.00 0.00 0.02 -0.03 0.07 35 6 0.01 0.11 -0.03 0.00 0.00 0.00 0.00 0.10 -0.01 36 6 -0.07 0.06 0.04 0.00 0.00 0.00 -0.04 0.03 0.02 37 6 -0.10 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 -0.01 38 6 0.03 -0.04 -0.02 0.00 0.00 0.00 -0.04 0.06 0.04 39 6 0.01 0.08 -0.04 0.01 -0.01 0.00 0.01 -0.07 0.04 40 6 0.17 0.06 -0.07 -0.01 0.00 0.01 -0.15 -0.04 0.06 41 6 0.02 0.06 0.05 0.00 -0.01 0.00 0.00 -0.05 -0.06 42 6 0.05 -0.08 0.00 -0.01 0.01 0.00 -0.05 0.09 -0.01 43 6 -0.05 -0.06 0.06 0.00 0.00 0.00 0.03 0.04 -0.04 44 6 -0.09 -0.02 -0.01 0.01 0.00 0.00 0.06 0.02 0.01 45 6 -0.02 -0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 46 6 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 47 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 48 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 49 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.02 50 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 51 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 52 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 53 6 0.03 0.05 -0.02 0.00 0.00 0.00 0.07 0.08 -0.04 54 6 0.06 -0.03 -0.01 -0.01 0.00 0.00 -0.11 0.05 0.02 55 1 0.04 0.01 0.00 0.00 0.00 0.02 0.14 0.03 0.39 56 1 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 57 1 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 -0.01 -0.01 -0.19 -0.04 -0.30 0.00 0.00 0.01 62 1 -0.01 -0.01 -0.01 -0.22 0.01 -0.02 0.01 0.00 0.01 63 1 0.00 -0.01 0.01 -0.03 -0.11 0.24 0.00 0.00 -0.01 64 1 0.00 0.00 0.01 -0.04 -0.07 0.28 0.00 0.00 -0.01 65 1 -0.01 0.01 -0.01 -0.30 0.30 -0.22 0.01 -0.01 0.01 66 1 0.00 -0.01 0.02 0.04 -0.12 0.26 0.00 0.00 0.00 67 1 0.01 0.01 -0.02 0.12 0.07 -0.20 -0.01 0.00 0.02 68 1 0.01 0.00 0.01 0.11 -0.06 0.17 0.00 0.01 -0.02 69 1 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 0.00 70 1 0.00 0.00 -0.01 -0.02 -0.01 0.07 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.03 -0.03 -0.06 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 75 1 -0.04 -0.19 0.08 0.00 0.00 0.00 -0.06 -0.17 0.08 76 1 0.19 -0.09 -0.03 0.00 0.00 0.00 0.14 -0.09 -0.02 77 1 -0.06 -0.24 0.11 0.00 0.00 0.00 -0.08 -0.21 0.11 78 1 -0.07 0.06 0.04 0.00 0.00 0.00 -0.04 0.04 0.04 79 1 -0.09 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 80 1 -0.12 0.17 0.04 0.01 -0.01 0.00 0.16 -0.18 -0.06 81 1 0.09 0.15 -0.06 -0.01 0.00 0.01 -0.06 -0.15 0.05 82 1 -0.16 0.17 0.06 0.01 -0.01 0.00 0.19 -0.17 -0.08 83 1 -0.06 -0.06 0.05 0.00 0.00 0.00 0.04 0.04 -0.04 84 1 -0.08 0.00 0.01 0.00 0.00 0.00 0.06 -0.01 -0.01 85 1 -0.02 -0.11 0.08 0.00 0.00 0.00 -0.01 -0.07 0.05 86 1 0.01 -0.06 0.02 0.00 0.00 0.00 0.00 -0.04 0.02 87 1 0.04 0.03 -0.06 0.00 0.00 0.00 0.02 0.01 -0.02 88 1 0.14 0.08 0.04 0.00 0.00 0.00 0.09 0.05 0.03 89 1 -0.03 -0.07 -0.06 0.00 0.00 0.00 -0.01 -0.04 -0.03 90 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 91 1 0.03 -0.13 -0.03 0.00 0.00 0.00 0.01 -0.07 -0.02 92 1 0.03 0.06 0.02 0.00 0.00 0.00 0.01 0.03 0.00 93 1 0.03 -0.05 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.01 94 1 0.08 0.10 -0.12 0.00 0.00 0.00 0.05 0.06 -0.07 95 1 0.06 0.00 0.03 0.00 0.00 0.00 0.04 0.00 0.02 96 1 0.03 -0.06 0.12 0.00 0.00 0.00 0.02 -0.03 0.07 97 1 0.02 0.09 -0.11 0.00 -0.01 0.01 -0.01 -0.06 0.07 98 1 0.04 -0.03 0.06 0.00 0.00 -0.01 -0.03 0.02 -0.04 99 1 0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 100 1 0.09 -0.13 -0.04 -0.01 0.01 0.00 -0.07 0.10 0.03 101 1 0.06 -0.01 0.01 0.00 0.00 0.00 -0.05 0.00 -0.01 102 1 0.02 0.11 0.05 0.00 -0.01 -0.01 -0.01 -0.09 -0.05 103 1 0.01 0.12 0.07 0.00 -0.01 0.00 -0.01 -0.08 -0.05 104 1 0.02 0.06 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.01 105 1 0.03 -0.04 -0.09 0.00 0.00 0.00 -0.02 0.02 0.05 106 1 0.16 -0.05 0.00 -0.01 0.00 0.00 -0.12 0.04 0.00 107 1 -0.07 0.08 -0.06 0.00 0.00 0.00 0.05 -0.06 0.04 108 1 0.03 0.04 -0.04 0.00 0.00 0.00 -0.02 -0.03 0.03 109 1 0.03 0.15 -0.05 0.00 0.00 0.00 0.08 0.18 -0.08 110 1 -0.07 -0.01 0.02 0.00 0.00 0.00 -0.04 0.01 -0.01 111 1 0.01 0.12 -0.05 0.00 0.00 0.00 0.05 0.15 -0.07 112 1 0.13 -0.13 -0.03 -0.01 0.01 0.00 -0.21 0.16 0.03 113 1 0.03 -0.07 0.00 0.00 0.00 0.00 -0.05 0.08 0.00 114 1 -0.04 -0.03 0.01 0.00 0.00 0.00 -0.01 0.05 -0.01 115 116 117 ?A ?A ?A Frequencies -- 747.5101 753.7830 772.0891 Red. masses -- 1.1754 4.3047 3.4541 Frc consts -- 0.3870 1.4411 1.2132 IR Inten -- 14.0137 7.1473 7.3741 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.03 -0.04 -0.08 0.05 0.00 -0.11 2 12 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.06 0.02 -0.02 4 6 0.00 0.00 0.00 0.04 0.28 0.16 0.05 0.17 0.13 5 7 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.05 -0.10 0.00 -0.07 -0.07 0.03 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.04 -0.04 0.12 -0.06 0.01 -0.05 12 6 0.00 0.00 0.00 -0.01 -0.14 -0.22 -0.02 0.14 0.12 13 6 0.00 0.00 0.00 0.06 0.10 -0.04 -0.10 -0.15 0.05 14 6 0.00 0.00 0.00 0.06 -0.08 0.05 0.07 -0.08 0.04 15 8 0.00 0.00 0.00 -0.07 0.08 0.04 0.04 0.00 -0.07 16 6 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 17 8 0.00 0.00 0.00 -0.03 -0.02 0.00 0.02 0.04 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 20 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 21 6 0.00 0.00 0.00 0.01 0.04 -0.03 -0.02 -0.05 0.01 22 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.03 0.03 0.01 23 6 0.00 0.00 0.00 0.04 -0.04 -0.02 -0.02 0.08 0.04 24 8 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 -0.05 -0.04 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 27 6 0.00 0.00 0.00 0.02 0.03 0.06 -0.03 -0.03 0.00 28 6 0.00 0.00 0.00 0.01 -0.05 -0.07 0.02 -0.03 -0.02 29 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 32 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.31 0.23 0.90 0.01 0.01 0.03 0.00 0.00 0.00 56 1 0.00 0.00 0.00 -0.02 0.07 0.22 -0.05 -0.11 -0.19 57 1 0.00 0.00 0.00 -0.13 -0.11 -0.18 0.01 -0.09 -0.13 58 1 0.00 0.00 0.00 -0.15 0.02 -0.03 -0.16 0.01 -0.02 59 1 0.00 0.00 0.00 -0.04 0.01 0.03 -0.09 0.01 0.02 60 1 0.00 0.00 0.00 0.05 0.01 0.08 0.11 -0.03 0.13 61 1 0.00 0.00 0.00 0.01 -0.02 0.03 0.03 0.05 0.01 62 1 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.10 0.01 63 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.07 0.04 -0.06 64 1 0.00 0.00 0.00 0.00 0.04 -0.05 0.02 -0.09 0.06 65 1 0.00 0.00 0.00 0.05 -0.02 0.03 -0.04 -0.02 -0.02 66 1 0.00 0.00 0.00 -0.03 0.03 -0.01 0.03 -0.02 -0.06 67 1 0.00 0.00 0.00 -0.03 -0.01 0.08 0.03 -0.01 -0.09 68 1 0.00 0.00 0.00 -0.02 0.04 -0.07 0.00 -0.08 0.11 69 1 0.00 0.00 0.00 -0.06 -0.11 0.11 0.08 0.13 -0.05 70 1 0.00 0.00 0.00 -0.04 -0.04 0.41 0.04 0.05 -0.41 71 1 0.00 0.00 0.00 -0.10 -0.17 -0.26 0.11 0.21 0.38 72 1 0.00 0.00 0.00 -0.06 0.07 -0.14 -0.07 0.05 -0.14 73 1 0.00 0.00 0.00 -0.07 -0.05 -0.38 -0.08 -0.03 -0.27 74 1 0.00 0.00 0.00 -0.03 0.21 0.15 -0.06 0.19 0.22 75 1 0.01 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 76 1 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 77 1 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 79 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 86 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 88 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 95 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 110 1 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 111 1 -0.03 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 114 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 ?A ?A ?A Frequencies -- 781.2589 795.6518 805.2728 Red. masses -- 4.0422 4.7879 3.8525 Frc consts -- 1.4536 1.7858 1.4719 IR Inten -- 41.9805 2.5211 2.7167 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.02 0.04 -0.01 0.06 0.05 -0.01 6 7 0.00 0.00 0.00 -0.08 0.02 0.00 0.01 0.01 0.00 7 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.01 9 6 0.00 0.00 0.00 0.00 -0.14 0.03 0.08 -0.06 -0.01 10 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 0.03 -0.01 11 8 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.07 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.06 -0.16 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.03 -0.10 0.11 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.08 0.11 0.06 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.21 0.11 0.00 0.00 0.00 0.00 0.00 0.00 24 8 -0.02 -0.13 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.03 0.06 -0.02 -0.05 0.22 -0.07 30 6 0.00 0.00 0.00 -0.07 0.25 0.02 0.04 -0.08 -0.01 31 6 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.09 -0.15 0.01 32 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.05 0.01 -0.12 33 6 0.01 0.00 0.00 0.08 -0.05 0.00 0.16 -0.16 0.02 34 6 0.00 0.00 0.00 0.01 0.03 0.04 0.01 0.08 0.10 35 6 0.00 0.00 0.00 -0.02 -0.02 0.04 -0.06 -0.09 0.12 36 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.04 0.03 0.02 37 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 0.00 38 6 0.00 0.00 0.00 0.18 -0.10 -0.01 -0.05 0.03 0.01 39 6 0.00 0.00 0.00 0.04 0.08 0.15 -0.01 -0.02 -0.03 40 6 0.00 0.00 0.00 -0.09 -0.25 0.04 0.01 0.07 -0.01 41 6 0.00 0.00 -0.01 -0.08 0.06 -0.12 0.02 -0.02 0.03 42 6 0.00 0.00 0.00 0.10 -0.08 -0.13 -0.03 0.03 0.04 43 6 0.00 0.00 0.00 0.02 0.03 -0.03 0.00 -0.01 0.01 44 6 0.00 0.00 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 46 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.03 0.02 47 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 49 6 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.05 0.01 0.00 -0.01 0.00 51 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.03 0.03 -0.01 0.01 -0.01 0.00 53 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.05 0.02 54 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.03 0.03 0.00 55 1 0.00 0.00 0.00 -0.03 -0.15 0.05 0.12 -0.05 -0.07 56 1 0.03 0.06 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 57 1 0.00 0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 58 1 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 60 1 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 61 1 0.12 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.06 0.28 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 63 1 -0.19 0.16 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.06 -0.24 0.13 0.00 0.01 -0.01 0.00 0.00 0.01 65 1 -0.06 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.06 -0.02 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.04 -0.06 -0.19 0.00 0.00 -0.01 0.00 0.00 0.01 68 1 -0.04 -0.21 0.29 0.00 0.00 0.01 0.00 0.00 0.00 69 1 -0.04 -0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 -0.03 0.24 0.00 0.00 -0.01 0.00 0.00 -0.01 71 1 -0.04 -0.12 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.02 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.01 74 1 0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 75 1 -0.01 -0.01 0.00 -0.05 0.12 -0.05 -0.10 0.39 -0.17 76 1 0.00 -0.01 0.01 0.10 0.06 -0.04 0.24 0.24 -0.14 77 1 0.00 -0.01 0.01 -0.03 0.13 -0.02 -0.07 0.43 -0.08 78 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.06 -0.01 79 1 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.06 0.02 -0.05 80 1 0.00 0.00 0.00 -0.08 0.43 0.10 0.04 -0.13 -0.03 81 1 -0.01 0.02 0.01 -0.31 0.01 0.09 0.09 -0.03 -0.03 82 1 -0.01 0.02 0.00 -0.09 0.39 -0.01 0.04 -0.12 0.00 83 1 0.00 0.00 0.00 -0.01 0.06 -0.06 0.00 -0.02 0.02 84 1 0.00 -0.01 0.00 0.09 0.05 0.08 -0.02 -0.01 -0.02 85 1 0.00 0.00 0.00 -0.01 -0.05 0.03 -0.01 -0.12 0.07 86 1 0.00 -0.01 0.01 0.01 -0.02 0.00 0.03 -0.05 -0.02 87 1 0.00 0.00 0.00 0.02 0.01 -0.03 0.05 0.04 -0.09 88 1 0.00 0.00 0.00 0.02 0.01 0.01 0.05 0.03 0.03 89 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 90 1 0.00 0.00 0.00 0.02 0.01 0.01 0.04 0.03 0.03 91 1 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.01 -0.10 -0.01 92 1 0.00 0.00 0.00 0.01 0.02 0.01 0.02 0.05 0.02 93 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.02 0.01 94 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.01 -0.04 95 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.03 -0.06 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 97 1 0.00 0.00 -0.01 0.00 -0.06 0.07 0.00 0.01 -0.01 98 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 -0.01 -0.03 0.03 0.00 0.01 -0.01 100 1 0.00 0.00 0.00 -0.01 0.06 0.02 0.00 -0.01 0.00 101 1 0.00 0.00 0.00 -0.03 0.08 0.03 0.00 -0.02 -0.01 102 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.01 103 1 0.00 0.00 0.00 0.01 -0.10 -0.05 0.00 0.02 0.01 104 1 0.00 -0.01 0.00 -0.02 -0.03 0.04 0.00 0.00 -0.01 105 1 0.00 0.00 0.00 -0.02 0.04 0.08 0.00 -0.01 -0.02 106 1 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.01 107 1 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.01 0.01 108 1 0.00 0.00 0.00 -0.05 0.04 -0.03 0.01 -0.01 0.01 109 1 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 -0.01 0.02 110 1 0.00 0.00 0.00 0.06 0.03 -0.03 -0.08 -0.09 0.06 111 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.03 0.00 0.01 112 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.06 -0.08 -0.01 113 1 0.00 0.00 0.00 0.06 -0.03 -0.01 -0.09 0.00 0.03 114 1 0.00 0.00 0.00 0.06 -0.03 -0.02 -0.13 0.02 0.04 121 122 123 ?A ?A ?A Frequencies -- 823.8596 842.4836 846.5455 Red. masses -- 2.8071 1.4715 1.5413 Frc consts -- 1.1226 0.6154 0.6508 IR Inten -- 19.8945 27.3374 32.8455 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 2 12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 6 7 0.01 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.16 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.14 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.04 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 22 6 -0.15 -0.04 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 23 6 -0.17 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 24 8 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.08 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 26 6 -0.06 -0.02 0.06 0.01 0.01 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 30 6 0.00 0.00 0.01 0.01 0.00 0.04 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 -0.05 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.05 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.03 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 0.03 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.06 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 38 6 -0.01 0.01 0.01 -0.05 0.04 0.05 0.00 0.00 0.00 39 6 0.01 -0.02 -0.01 0.01 -0.08 -0.04 0.00 0.00 0.00 40 6 0.01 0.00 0.00 0.05 -0.05 -0.02 0.00 0.00 0.00 41 6 0.01 -0.01 0.00 0.06 -0.05 -0.03 0.00 0.00 0.00 42 6 -0.01 0.01 0.01 -0.02 0.06 0.05 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 49 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 50 6 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 54 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 56 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 60 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.02 -0.04 61 1 -0.07 -0.22 0.15 0.00 0.01 -0.01 0.00 0.00 0.00 62 1 -0.20 -0.01 -0.14 0.00 -0.02 0.01 0.00 0.00 0.00 63 1 0.13 0.04 -0.09 -0.01 -0.01 0.01 0.00 0.00 0.00 64 1 -0.08 0.33 -0.41 0.01 -0.02 0.03 0.00 0.00 0.00 65 1 0.25 -0.15 0.16 -0.02 0.01 -0.01 0.00 0.00 0.00 66 1 0.07 -0.16 0.26 -0.01 0.03 -0.03 0.00 0.00 0.00 67 1 0.14 0.08 -0.30 -0.02 -0.02 0.03 0.00 0.00 0.00 68 1 0.10 -0.09 0.22 -0.02 0.00 -0.01 0.00 0.00 0.01 69 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 71 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 72 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 0.02 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.42 -0.19 76 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.09 0.62 -0.28 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.43 -0.15 78 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 80 1 -0.04 0.04 0.01 -0.32 0.33 0.10 0.00 0.00 0.00 81 1 -0.05 0.07 0.03 -0.38 0.52 0.20 0.00 0.00 0.00 82 1 -0.04 0.04 0.01 -0.31 0.38 0.07 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 84 1 0.00 -0.01 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.05 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.06 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 93 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 97 1 0.00 0.00 -0.01 0.00 0.04 -0.04 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 101 1 0.00 -0.01 0.00 0.01 -0.07 -0.03 0.00 0.00 0.00 102 1 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 103 1 0.00 -0.01 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00 104 1 0.00 -0.01 -0.01 0.00 -0.05 -0.05 0.00 0.00 0.00 105 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 106 1 -0.01 0.00 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 108 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 110 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 111 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 112 1 0.00 0.00 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 113 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 114 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 124 125 126 ?A ?A ?A Frequencies -- 853.5433 855.4661 856.9686 Red. masses -- 3.6428 3.6735 3.3525 Frc consts -- 1.5636 1.5839 1.4506 IR Inten -- 0.4437 0.7555 3.1470 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.03 -0.03 0.06 -0.08 -0.09 0.16 2 12 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.02 -0.01 4 6 0.00 0.00 0.00 -0.02 0.04 -0.03 -0.05 0.11 -0.08 5 7 0.00 -0.02 0.01 0.01 0.01 -0.04 0.00 -0.01 0.01 6 7 0.09 -0.04 -0.05 -0.01 0.01 0.00 0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.03 0.02 -0.06 0.07 0.05 -0.16 8 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.03 0.00 -0.01 0.09 0.00 -0.03 12 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.07 0.03 -0.03 13 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.04 -0.05 0.00 14 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.03 -0.13 0.01 15 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.04 -0.03 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.05 28 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.13 29 6 0.00 0.02 -0.02 0.04 0.03 0.19 -0.01 0.00 -0.06 30 6 -0.02 0.10 0.19 0.01 -0.01 0.02 -0.01 0.00 -0.01 31 6 0.00 -0.02 0.00 -0.02 0.10 0.11 0.00 -0.06 -0.02 32 6 0.01 0.01 0.00 -0.14 -0.02 -0.05 0.04 0.04 0.00 33 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 34 6 0.00 0.01 0.00 0.08 -0.07 -0.06 -0.02 0.04 0.01 35 6 -0.01 -0.02 0.00 0.09 0.07 0.11 -0.03 -0.05 -0.02 36 6 -0.01 0.01 0.00 0.09 -0.06 0.02 -0.03 0.02 0.00 37 6 0.01 0.00 0.00 -0.11 0.03 0.04 0.03 -0.01 -0.01 38 6 0.06 -0.12 0.08 0.00 0.00 0.02 0.00 0.00 -0.01 39 6 -0.16 -0.03 -0.05 -0.01 -0.01 0.00 0.01 0.00 0.00 40 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 0.01 0.10 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 42 6 0.14 -0.07 0.10 0.01 0.00 0.01 -0.01 0.00 -0.01 43 6 0.07 0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 44 6 -0.10 -0.02 0.04 -0.01 0.00 0.01 0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.06 0.06 -0.07 -0.01 -0.01 0.02 46 6 0.01 0.01 0.00 -0.07 -0.09 -0.05 0.02 0.03 0.01 47 6 0.00 0.01 0.00 -0.03 -0.13 -0.02 0.01 0.04 0.01 48 6 0.00 0.00 0.01 0.00 0.08 -0.10 0.00 -0.02 0.02 49 6 -0.04 0.08 -0.10 0.00 0.01 -0.01 0.00 -0.01 0.01 50 6 0.00 -0.10 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 51 6 0.03 -0.05 -0.06 0.00 -0.01 -0.01 0.00 0.01 0.01 52 6 -0.08 0.07 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 53 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 54 6 -0.06 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.02 0.03 0.03 0.02 0.00 0.03 -0.01 0.00 -0.01 56 1 0.00 0.00 0.00 -0.03 -0.01 -0.03 -0.07 -0.03 -0.09 57 1 0.00 0.00 0.00 0.01 -0.05 -0.07 0.02 -0.14 -0.17 58 1 0.00 0.00 0.00 0.06 0.01 -0.01 0.17 0.03 -0.01 59 1 0.00 0.00 0.00 0.07 0.00 -0.01 0.19 0.00 -0.02 60 1 -0.01 0.00 -0.01 -0.10 0.04 -0.09 -0.27 0.10 -0.24 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 62 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 66 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 69 1 0.00 0.00 0.00 0.01 0.02 0.01 0.03 0.06 0.04 70 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.02 0.02 -0.11 71 1 0.00 0.00 0.01 0.02 0.03 0.07 0.05 0.08 0.20 72 1 0.00 0.00 0.00 -0.02 0.08 0.07 -0.05 0.21 0.18 73 1 0.00 0.00 0.00 -0.01 0.00 -0.09 -0.03 -0.01 -0.25 74 1 0.00 0.00 0.01 0.00 0.10 0.11 0.00 0.27 0.30 75 1 0.00 -0.01 0.01 -0.11 0.01 -0.09 0.00 -0.16 0.10 76 1 -0.01 -0.03 -0.01 0.10 0.18 0.20 -0.05 -0.22 0.01 77 1 -0.01 -0.01 0.01 0.03 0.02 -0.12 -0.04 -0.14 0.08 78 1 0.00 0.01 -0.01 0.07 -0.08 0.06 -0.02 0.03 -0.03 79 1 0.01 0.00 -0.01 -0.10 0.04 0.06 0.03 -0.01 -0.02 80 1 -0.01 -0.23 -0.12 0.01 -0.02 -0.01 0.00 0.01 0.01 81 1 0.29 -0.21 0.14 0.03 -0.03 0.02 -0.01 0.01 -0.01 82 1 0.09 -0.14 -0.10 0.02 -0.01 -0.02 -0.01 0.00 0.01 83 1 0.07 0.07 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 84 1 -0.09 0.06 0.11 -0.01 0.00 0.01 0.01 0.00 -0.01 85 1 0.00 -0.02 0.01 0.02 0.21 -0.16 -0.01 -0.08 0.05 86 1 0.00 -0.02 0.00 0.00 0.20 -0.14 0.01 -0.06 0.03 87 1 0.01 0.01 -0.01 -0.07 -0.03 0.07 0.03 0.02 -0.04 88 1 0.02 0.01 0.01 -0.20 -0.11 -0.10 0.06 0.03 0.03 89 1 0.00 0.00 0.00 -0.02 0.04 0.02 0.00 -0.01 0.00 90 1 0.01 0.01 0.01 -0.17 -0.09 -0.08 0.05 0.03 0.03 91 1 0.00 0.02 0.01 0.04 -0.24 -0.08 -0.01 0.06 0.03 92 1 0.00 0.00 0.00 0.04 0.04 0.00 -0.01 0.00 0.01 93 1 0.00 0.02 0.01 0.04 -0.25 -0.07 -0.01 0.08 0.03 94 1 -0.01 -0.01 0.02 0.10 0.12 -0.22 -0.04 -0.04 0.07 95 1 -0.01 -0.01 0.01 0.10 0.10 -0.17 -0.03 -0.02 0.04 96 1 0.00 0.00 -0.01 0.03 -0.04 0.05 -0.01 0.02 -0.02 97 1 0.03 0.13 -0.22 0.00 0.01 -0.02 0.00 -0.01 0.02 98 1 0.05 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.02 0.13 -0.19 0.00 0.01 -0.02 0.00 -0.01 0.01 100 1 0.15 -0.23 -0.10 0.01 -0.02 -0.01 -0.01 0.01 0.01 101 1 0.15 -0.15 -0.06 0.01 -0.02 -0.01 -0.01 0.01 0.01 102 1 0.03 0.15 0.05 0.00 0.01 0.00 0.00 0.00 0.00 103 1 -0.01 -0.19 -0.13 0.00 -0.02 -0.01 0.00 0.01 0.01 104 1 -0.02 -0.15 -0.06 0.00 -0.02 -0.01 0.00 0.02 0.01 105 1 -0.03 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 106 1 -0.18 0.06 -0.04 -0.03 0.01 0.00 0.02 -0.01 0.00 107 1 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 108 1 -0.18 0.06 -0.03 -0.02 0.01 0.00 0.02 0.00 0.00 109 1 0.00 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 110 1 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.03 -0.01 -0.02 -0.03 0.01 0.01 0.01 0.00 112 1 -0.10 0.08 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 113 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 114 1 -0.02 0.03 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 127 128 129 ?A ?A ?A Frequencies -- 861.0335 863.9462 893.2495 Red. masses -- 5.1697 5.7436 2.9365 Frc consts -- 2.2582 2.5258 1.3804 IR Inten -- 12.4680 8.5170 16.3660 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 -0.06 2 12 -0.02 0.02 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.03 5 7 -0.02 -0.05 0.01 -0.22 -0.24 0.10 0.00 -0.01 0.00 6 7 0.28 -0.10 -0.03 -0.06 0.00 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 8 6 0.02 -0.03 0.00 -0.05 -0.08 0.04 0.00 0.00 0.00 9 6 0.00 0.07 -0.01 -0.05 0.06 0.00 0.00 0.00 0.00 10 6 0.07 -0.05 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.17 -0.15 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.05 14 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.10 -0.09 -0.02 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 -0.10 0.07 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.10 28 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.05 -0.02 0.12 29 6 0.02 0.06 0.00 0.05 0.30 -0.09 0.00 0.01 0.00 30 6 -0.19 0.18 -0.04 0.03 -0.03 0.00 0.00 0.00 0.00 31 6 0.00 -0.01 0.03 0.04 -0.08 0.12 0.00 -0.01 0.00 32 6 -0.01 0.01 -0.01 0.08 0.06 0.07 0.00 0.01 0.00 33 6 0.00 -0.02 0.01 -0.12 -0.04 0.04 0.00 -0.01 0.00 34 6 0.01 0.00 -0.02 0.06 -0.03 -0.14 0.00 0.00 0.00 35 6 0.01 -0.02 0.03 0.02 -0.15 0.02 0.00 0.00 0.00 36 6 0.01 -0.01 0.01 0.03 -0.02 0.02 0.00 0.00 0.00 37 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 38 6 0.00 -0.08 -0.15 0.01 0.02 0.02 0.00 0.00 0.00 39 6 -0.04 0.02 -0.06 0.02 0.00 0.02 0.00 0.00 0.00 40 6 0.12 0.02 -0.04 -0.03 -0.02 0.01 0.00 0.00 0.00 41 6 -0.05 -0.05 0.17 0.01 0.01 -0.04 0.00 0.00 0.00 42 6 0.00 -0.13 -0.04 -0.01 0.03 -0.01 0.00 0.00 0.00 43 6 -0.06 -0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 44 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.01 -0.01 0.02 0.04 -0.04 0.00 0.00 0.00 46 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 47 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 49 6 0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.03 0.07 0.08 0.00 -0.01 -0.01 0.00 0.00 0.00 52 6 0.06 -0.06 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 53 6 0.02 0.00 -0.01 0.14 0.13 -0.08 0.00 0.00 0.00 54 6 -0.17 0.06 0.03 0.05 -0.04 0.00 0.00 0.00 0.00 55 1 0.01 0.07 -0.01 -0.08 0.05 -0.02 0.00 0.00 0.00 56 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.03 0.25 57 1 0.00 0.01 0.01 0.00 0.01 0.02 0.05 -0.11 -0.28 58 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 59 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 60 1 0.01 0.00 0.01 0.00 0.00 0.00 0.10 -0.02 0.07 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 62 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 63 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 65 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 66 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 67 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.15 -0.26 70 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.04 0.22 71 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.16 -0.24 72 1 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.32 0.42 73 1 0.00 0.00 0.01 0.00 0.00 0.02 0.06 -0.03 -0.32 74 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.08 0.21 0.09 75 1 0.00 0.03 -0.03 0.22 0.10 -0.07 -0.01 -0.05 0.03 76 1 0.02 0.06 0.01 -0.07 0.20 -0.01 0.01 0.03 -0.01 77 1 0.02 0.04 -0.03 0.20 0.11 -0.16 0.00 0.02 -0.01 78 1 0.01 -0.01 0.00 0.04 -0.04 -0.08 0.00 0.00 -0.01 79 1 -0.01 0.01 0.01 0.02 0.04 0.03 0.00 0.00 0.00 80 1 -0.21 0.04 0.10 0.05 0.02 -0.01 0.00 0.00 0.00 81 1 -0.09 0.22 -0.11 -0.01 -0.03 0.02 0.00 0.00 0.00 82 1 -0.22 0.01 0.18 0.05 0.02 -0.04 0.00 0.00 0.00 83 1 -0.07 -0.05 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 84 1 0.04 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 85 1 0.00 0.02 -0.02 0.01 0.01 -0.03 0.00 0.00 0.00 86 1 0.01 0.03 -0.03 0.03 0.08 -0.11 0.00 0.00 0.00 87 1 0.00 0.00 -0.01 0.01 0.02 -0.06 0.00 0.00 -0.01 88 1 -0.03 -0.02 -0.01 -0.04 -0.03 -0.03 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 90 1 -0.03 -0.01 -0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 91 1 0.01 -0.04 -0.01 0.02 -0.06 0.00 0.00 0.00 0.00 92 1 0.01 0.01 0.00 0.02 0.06 0.03 0.00 0.00 0.00 93 1 0.01 -0.03 -0.01 0.03 0.03 0.02 0.00 0.00 0.00 94 1 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 95 1 0.01 0.02 -0.03 -0.01 0.02 -0.04 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 97 1 -0.01 -0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 98 1 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 99 1 -0.02 -0.05 0.06 0.01 0.00 0.01 0.00 0.00 0.01 100 1 -0.01 0.03 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 101 1 -0.03 0.12 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 102 1 -0.01 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 103 1 0.01 0.11 0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 104 1 0.00 0.16 0.15 0.00 -0.02 -0.02 0.00 0.00 0.00 105 1 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 106 1 0.20 -0.07 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 107 1 -0.02 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 108 1 0.14 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 109 1 0.01 0.10 -0.03 0.13 0.35 -0.14 0.00 0.01 0.00 110 1 -0.09 -0.06 0.05 -0.06 0.02 0.01 0.00 0.00 0.00 111 1 0.00 0.09 -0.04 0.09 0.31 -0.14 0.00 0.01 0.00 112 1 -0.30 0.23 0.06 -0.03 0.05 0.00 0.00 0.00 0.00 113 1 -0.10 0.13 0.02 0.11 -0.01 -0.03 0.00 0.00 0.00 114 1 -0.02 0.06 -0.01 0.13 -0.03 -0.05 0.00 0.00 0.00 130 131 132 ?A ?A ?A Frequencies -- 924.0520 931.8331 947.5134 Red. masses -- 2.7511 3.5602 3.1270 Frc consts -- 1.3840 1.8214 1.6541 IR Inten -- 6.5813 78.2650 15.1977 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 8 -0.12 0.05 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.02 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.06 0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.10 0.03 7 8 -0.01 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.07 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.01 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.03 -0.02 11 8 0.13 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.11 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 -0.04 -0.10 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.15 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.05 0.21 0.02 0.00 0.00 0.00 18 6 -0.02 -0.01 -0.02 -0.12 -0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.02 0.06 -0.06 0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.08 0.12 0.11 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.11 0.01 -0.02 0.00 0.00 0.00 22 6 0.01 0.00 0.01 -0.10 -0.01 -0.10 0.00 0.00 0.00 23 6 0.00 0.01 0.00 -0.02 -0.11 0.01 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.04 -0.05 -0.02 0.00 0.00 0.00 25 6 0.00 0.02 0.00 0.03 -0.16 0.05 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 27 6 0.06 -0.03 0.13 0.00 0.00 0.01 0.00 0.00 0.00 28 6 -0.08 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.04 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.03 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.03 -0.03 -0.04 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.08 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.08 38 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.04 39 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 0.01 0.02 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 41 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.03 -0.04 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.06 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.07 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 -0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.05 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.04 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.04 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.09 0.04 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.09 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.00 56 1 -0.03 0.01 -0.34 0.02 0.00 -0.02 0.00 0.00 -0.01 57 1 -0.15 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 58 1 -0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.04 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.15 -0.04 0.11 0.01 0.00 0.01 0.00 0.00 0.00 61 1 0.01 -0.02 0.02 -0.21 0.19 -0.18 0.00 0.00 0.00 62 1 0.01 0.01 0.01 -0.09 -0.16 0.11 0.00 0.00 0.00 63 1 -0.01 0.03 -0.04 0.25 -0.35 0.51 0.00 0.00 0.01 64 1 0.00 -0.01 -0.01 -0.04 0.14 0.08 0.00 0.00 0.00 65 1 0.01 -0.03 0.01 0.02 0.18 0.02 0.00 0.00 0.00 66 1 0.00 0.01 -0.03 -0.05 0.07 0.00 0.00 0.00 0.00 67 1 -0.01 -0.01 0.01 -0.03 0.06 0.08 0.00 0.01 0.00 68 1 -0.01 -0.01 0.02 -0.01 0.15 -0.29 0.00 0.00 0.00 69 1 0.05 0.18 0.47 0.00 0.01 0.02 0.00 0.00 0.01 70 1 -0.08 0.04 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.04 0.17 0.14 0.00 0.01 0.02 0.00 0.00 0.00 72 1 0.07 0.15 0.42 0.00 0.00 0.01 0.00 0.00 0.01 73 1 0.13 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 74 1 0.11 -0.07 -0.28 0.00 -0.01 -0.01 0.00 0.00 0.00 75 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.08 -0.06 0.02 76 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 77 1 0.01 0.04 -0.01 0.00 0.01 0.00 0.09 0.03 -0.06 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.11 80 1 0.00 -0.01 0.00 -0.04 0.05 0.01 0.01 0.09 0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 82 1 0.00 0.00 0.00 0.05 -0.06 -0.01 0.08 0.00 -0.05 83 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 0.10 84 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.04 -0.12 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.03 86 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 0.19 -0.21 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.02 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.12 -0.11 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.05 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 93 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.23 0.09 94 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.03 95 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.10 0.19 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 97 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.05 98 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 99 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.12 0.21 100 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 101 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.18 0.09 102 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 103 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 104 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.16 -0.16 105 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 106 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 107 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 108 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.18 0.08 -0.05 109 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.04 110 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.13 0.08 111 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.03 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.10 -0.01 113 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.24 0.02 0.06 114 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.28 0.07 0.10 133 134 135 ?A ?A ?A Frequencies -- 951.6319 956.6033 961.9531 Red. masses -- 2.3659 2.9623 2.4241 Frc consts -- 1.2624 1.5971 1.3216 IR Inten -- 1.2869 21.4904 0.6994 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.09 0.04 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 5 7 -0.02 0.02 0.00 0.10 -0.04 -0.02 -0.01 0.00 0.00 6 7 0.00 0.01 0.00 0.04 0.08 -0.03 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 8 6 0.00 0.01 0.00 -0.05 -0.06 0.03 0.00 0.01 0.00 9 6 0.02 -0.05 0.00 -0.10 0.00 0.03 0.01 0.00 0.00 10 6 0.00 0.01 0.00 -0.09 0.03 0.01 0.01 0.00 0.00 11 8 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.13 0.06 -0.03 12 6 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.10 -0.03 0.08 13 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.10 0.00 -0.09 14 6 0.01 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 15 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.05 -0.09 0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.02 0.00 0.01 0.12 -0.02 0.05 28 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 -0.01 0.01 29 6 -0.02 0.00 0.00 0.04 -0.03 0.00 0.00 0.01 0.00 30 6 0.01 0.01 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 31 6 0.00 0.02 0.03 -0.03 0.01 0.03 0.00 0.00 -0.01 32 6 0.01 0.01 -0.01 -0.05 0.01 -0.07 0.00 -0.01 0.01 33 6 0.03 -0.01 0.00 0.07 -0.02 -0.01 -0.01 0.00 0.00 34 6 0.01 -0.02 0.00 -0.03 0.00 0.07 0.00 0.01 -0.02 35 6 -0.02 0.00 -0.03 -0.03 0.01 -0.02 0.00 -0.01 0.00 36 6 0.03 -0.01 0.08 0.02 0.00 0.08 0.00 0.00 -0.01 37 6 0.00 -0.03 -0.08 0.00 -0.03 -0.09 0.00 0.00 0.01 38 6 0.00 0.01 -0.05 -0.01 -0.01 0.02 0.00 0.00 0.00 39 6 0.00 0.01 0.01 -0.04 -0.03 -0.05 0.00 0.00 0.00 40 6 -0.04 -0.03 0.01 0.04 0.03 -0.01 0.00 0.00 0.00 41 6 0.00 -0.02 -0.01 -0.01 -0.01 0.06 0.00 0.00 0.00 42 6 0.02 0.01 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 43 6 -0.07 -0.02 -0.08 0.04 0.01 0.05 0.00 0.00 0.00 44 6 -0.01 0.04 0.10 0.00 -0.03 -0.06 0.00 0.00 0.00 45 6 0.04 0.06 -0.03 0.04 0.07 -0.03 0.00 -0.01 0.01 46 6 -0.05 -0.06 -0.01 -0.05 -0.06 0.00 0.01 0.01 0.00 47 6 0.01 0.08 -0.01 0.01 0.08 -0.01 0.00 -0.01 0.00 48 6 -0.02 -0.07 0.05 -0.02 -0.07 0.05 0.00 0.01 -0.01 49 6 -0.02 0.09 -0.05 0.01 -0.05 0.03 0.00 0.00 0.00 50 6 0.03 -0.11 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 51 6 -0.04 0.07 0.05 0.02 -0.04 -0.03 0.00 0.00 0.00 52 6 0.08 -0.07 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 53 6 -0.01 0.00 0.00 0.04 0.07 -0.04 0.00 -0.01 0.00 54 6 0.00 0.01 0.00 0.07 -0.07 0.00 -0.01 0.01 0.00 55 1 0.01 -0.05 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 56 1 0.01 0.00 0.00 0.01 0.00 -0.03 0.08 0.03 -0.21 57 1 0.01 0.00 -0.01 0.02 0.00 -0.02 0.15 0.00 -0.07 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 60 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 -0.04 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 62 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.02 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 66 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 67 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 69 1 0.00 0.00 0.02 0.00 0.01 0.08 -0.01 0.12 0.63 70 1 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.20 0.02 -0.05 71 1 -0.01 0.00 -0.02 -0.03 0.00 -0.05 -0.19 0.04 -0.35 72 1 0.00 0.00 -0.02 -0.01 -0.01 -0.05 -0.06 -0.03 -0.22 73 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 -0.09 74 1 0.00 0.01 0.02 -0.01 0.02 0.04 -0.07 0.12 0.27 75 1 0.00 -0.09 0.03 -0.12 -0.16 0.05 0.03 0.08 -0.03 76 1 0.04 0.01 -0.01 0.08 0.01 -0.02 -0.01 0.00 0.00 77 1 0.03 0.07 -0.03 -0.04 0.17 0.00 -0.01 -0.10 0.03 78 1 0.01 -0.01 0.13 0.02 0.01 0.14 0.00 0.00 -0.01 79 1 -0.03 -0.07 -0.14 -0.04 -0.07 -0.17 0.01 0.01 0.02 80 1 0.07 -0.08 -0.02 -0.11 0.01 0.01 0.00 0.00 0.00 81 1 -0.03 -0.05 -0.01 0.04 0.05 0.00 0.00 0.00 0.00 82 1 -0.07 0.06 0.02 0.00 -0.09 0.04 0.00 0.00 0.00 83 1 -0.09 0.00 -0.15 0.06 -0.01 0.09 0.00 0.00 0.00 84 1 0.04 0.03 0.20 -0.03 -0.01 -0.13 0.00 0.01 0.00 85 1 -0.04 0.01 -0.03 -0.04 -0.01 -0.02 0.00 0.00 0.00 86 1 0.04 0.19 -0.22 0.05 0.19 -0.22 -0.01 -0.02 0.03 87 1 -0.03 -0.02 -0.03 -0.03 -0.01 -0.04 0.00 0.00 0.01 88 1 -0.03 0.01 -0.04 -0.04 0.01 -0.04 0.00 0.00 0.01 89 1 -0.01 0.01 -0.03 0.00 0.02 -0.02 0.00 0.00 0.00 90 1 -0.15 -0.12 -0.11 -0.16 -0.12 -0.11 0.02 0.02 0.02 91 1 -0.03 0.02 0.05 -0.04 0.02 0.05 0.00 0.00 -0.01 92 1 -0.01 -0.02 0.03 -0.02 -0.03 0.03 0.00 0.00 0.00 93 1 -0.01 0.25 0.09 -0.01 0.26 0.09 0.00 -0.03 -0.01 94 1 -0.02 0.02 0.04 -0.02 0.03 0.04 0.00 -0.01 0.00 95 1 -0.05 -0.10 0.21 -0.06 -0.11 0.23 0.01 0.02 -0.04 96 1 0.00 0.02 0.03 0.00 0.03 0.03 0.00 0.00 -0.01 97 1 0.04 -0.02 -0.08 -0.03 0.01 0.05 0.00 0.00 0.00 98 1 0.03 -0.06 0.02 -0.02 0.05 -0.02 0.00 0.00 0.00 99 1 -0.02 0.18 -0.30 0.00 -0.11 0.19 0.00 0.00 0.00 100 1 0.02 0.01 -0.04 0.00 -0.01 0.02 0.00 0.00 0.00 101 1 0.08 -0.26 -0.13 -0.05 0.16 0.08 0.00 -0.01 0.00 102 1 0.01 -0.03 -0.06 -0.01 0.03 0.04 0.00 0.00 0.00 103 1 0.05 0.01 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.00 104 1 0.00 0.21 0.22 0.00 -0.12 -0.12 0.00 0.01 0.00 105 1 0.04 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 106 1 0.08 0.01 0.04 -0.05 -0.01 -0.02 0.00 0.00 0.00 107 1 0.00 0.03 0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 108 1 0.25 -0.11 0.07 -0.15 0.06 -0.04 0.01 0.00 0.00 109 1 -0.01 -0.04 0.01 0.05 0.03 -0.03 0.00 0.00 0.00 110 1 0.02 0.02 -0.01 0.11 0.11 -0.07 -0.01 -0.01 0.01 111 1 0.00 -0.03 0.01 0.06 0.04 -0.02 -0.01 0.00 0.00 112 1 0.05 -0.05 -0.01 -0.06 0.09 0.01 0.01 -0.01 0.00 113 1 -0.03 -0.01 0.01 0.19 -0.01 -0.05 -0.02 0.00 0.00 114 1 -0.05 0.01 0.02 0.25 -0.06 -0.08 -0.03 0.01 0.01 136 137 138 ?A ?A ?A Frequencies -- 966.3825 970.3644 976.7253 Red. masses -- 1.3690 1.3442 3.1027 Frc consts -- 0.7533 0.7457 1.7439 IR Inten -- 1.4563 2.0098 1.6211 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.03 -0.02 6 7 0.01 0.01 0.00 0.00 0.00 0.00 -0.08 -0.11 0.05 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.01 9 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.03 0.28 -0.05 10 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 11 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 30 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.05 -0.07 0.02 31 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 32 6 -0.02 -0.11 0.04 0.00 0.00 0.00 -0.06 -0.02 -0.05 33 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 34 6 0.02 0.10 -0.03 0.00 0.00 0.00 -0.02 0.04 0.06 35 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 36 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 38 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.02 0.01 0.00 39 6 -0.01 0.00 -0.01 0.07 -0.09 -0.03 0.07 0.03 0.06 40 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 0.01 41 6 0.00 0.00 0.01 -0.07 0.08 0.02 0.01 0.04 -0.09 42 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 0.01 -0.01 43 6 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 45 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 47 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 48 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 49 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 50 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 51 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 52 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.07 0.01 54 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 0.03 55 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.05 0.28 -0.05 56 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.01 0.00 62 1 0.00 0.00 0.00 -0.03 -0.02 0.01 0.01 0.01 -0.01 63 1 0.00 0.00 0.00 -0.02 0.03 -0.04 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 65 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 67 1 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.01 68 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 69 1 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 70 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.12 0.64 -0.30 0.00 -0.01 0.01 -0.09 0.05 -0.04 76 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.04 0.01 0.00 77 1 -0.11 -0.59 0.23 0.01 0.01 -0.01 -0.09 -0.03 0.07 78 1 -0.01 -0.01 0.06 0.00 0.00 0.00 0.01 0.01 0.02 79 1 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.01 -0.05 80 1 -0.02 0.00 0.00 -0.41 0.52 0.17 0.08 0.10 0.03 81 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.03 -0.03 0.01 82 1 0.00 -0.01 0.01 0.41 -0.53 -0.13 0.10 0.03 -0.09 83 1 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.03 0.03 -0.03 84 1 0.00 0.00 -0.01 0.00 0.06 0.03 0.03 -0.04 0.07 85 1 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.05 -0.04 0.00 0.00 0.00 0.01 0.02 -0.02 87 1 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 88 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 89 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 90 1 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.03 -0.02 -0.02 91 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 92 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 93 1 0.01 0.08 0.03 0.00 0.00 0.00 0.00 0.05 0.02 94 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 95 1 -0.01 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.03 0.06 96 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 97 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 98 1 0.00 0.00 0.00 -0.01 0.03 -0.02 0.02 -0.05 0.04 99 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.05 -0.08 100 1 0.00 0.00 0.00 0.03 -0.02 -0.02 -0.01 0.01 0.01 101 1 0.00 0.01 0.00 0.04 -0.03 -0.02 -0.01 -0.03 -0.01 102 1 0.00 0.00 0.00 0.00 0.07 0.02 0.00 -0.05 -0.02 103 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.01 0.01 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 106 1 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.01 107 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.02 -0.01 108 1 -0.01 0.00 0.00 0.08 -0.04 0.03 0.04 -0.01 0.01 109 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.20 -0.03 110 1 0.02 0.02 -0.01 0.01 0.01 0.00 -0.27 -0.24 0.17 111 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.21 -0.08 112 1 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.37 0.33 0.07 113 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.17 0.08 -0.04 114 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.25 -0.02 -0.12 139 140 141 ?A ?A ?A Frequencies -- 994.0775 996.5983 1003.0509 Red. masses -- 1.2871 2.8211 1.8536 Frc consts -- 0.7494 1.6508 1.0988 IR Inten -- 2.1877 13.6655 2.0605 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 6 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.03 0.02 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.18 0.15 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.09 -0.01 -0.05 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.08 0.02 0.02 0.00 0.00 0.00 23 6 0.00 0.01 0.00 -0.05 -0.12 -0.04 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.03 -0.08 -0.03 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.04 0.10 0.02 0.00 0.00 0.00 26 6 0.00 0.00 0.01 -0.04 -0.05 -0.08 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.10 30 6 0.02 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.03 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.06 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.04 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.06 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.10 37 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.09 38 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 39 6 -0.02 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 0.00 40 6 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 41 6 0.02 0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.01 0.01 42 6 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 43 6 -0.03 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 0.02 44 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.01 0.01 0.02 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.07 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.07 -0.04 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.04 49 6 0.05 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.02 0.00 50 6 -0.05 0.01 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 51 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 52 6 0.03 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 56 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 0.02 -0.01 0.14 -0.11 0.07 -0.01 0.01 -0.01 62 1 0.02 0.02 -0.02 -0.01 -0.06 0.08 0.01 0.01 -0.02 63 1 0.01 -0.02 0.03 -0.23 0.26 -0.36 0.00 0.00 0.01 64 1 0.00 0.01 0.00 0.10 -0.30 0.12 0.00 -0.01 0.01 65 1 0.00 0.01 0.00 -0.06 -0.17 -0.02 0.00 0.00 0.00 66 1 0.01 -0.01 0.00 -0.05 -0.06 0.41 0.00 -0.01 0.02 67 1 0.00 0.00 -0.01 0.06 0.20 -0.03 0.01 0.01 -0.02 68 1 0.00 -0.02 0.03 0.12 0.22 -0.32 0.01 0.00 0.01 69 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.01 0.01 70 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 76 1 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.05 0.17 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.05 78 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.09 0.08 -0.23 79 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.11 -0.20 -0.16 80 1 0.04 -0.07 -0.02 0.06 -0.08 -0.02 0.00 0.02 0.01 81 1 0.01 0.02 0.09 -0.04 0.05 0.02 -0.01 0.00 -0.05 82 1 -0.04 0.07 -0.02 -0.04 0.05 0.01 0.00 -0.02 0.01 83 1 -0.06 0.03 -0.10 0.00 -0.01 -0.01 0.03 -0.02 0.06 84 1 -0.13 0.37 -0.20 -0.02 0.05 -0.03 0.01 0.06 0.04 85 1 0.01 0.00 0.00 0.00 0.00 0.00 0.14 0.09 -0.03 86 1 0.00 -0.02 0.02 0.00 0.00 0.00 -0.06 -0.35 0.40 87 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.12 0.14 -0.02 88 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.02 89 1 0.01 0.01 0.01 0.00 0.00 0.00 0.09 0.11 0.07 90 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.10 0.06 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 0.08 92 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.16 0.05 93 1 0.00 0.02 0.01 0.00 0.01 0.00 -0.03 0.39 0.15 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 -0.06 95 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.08 0.15 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.13 97 1 -0.12 0.03 0.16 -0.02 0.00 0.03 0.00 -0.03 0.02 98 1 -0.12 0.31 -0.27 -0.02 0.04 -0.04 -0.01 0.01 -0.02 99 1 -0.08 -0.21 0.38 -0.01 -0.02 0.04 -0.02 0.02 -0.04 100 1 0.11 -0.01 -0.10 0.01 0.00 -0.01 0.01 0.02 -0.02 101 1 0.17 -0.17 -0.12 0.02 -0.03 -0.02 0.04 -0.09 -0.05 102 1 -0.04 0.39 0.06 -0.01 0.04 0.00 0.00 0.03 -0.01 103 1 0.03 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.02 0.01 104 1 0.00 0.10 0.12 0.00 0.01 0.01 0.00 -0.05 -0.06 105 1 0.02 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 106 1 0.01 0.03 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.01 107 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 108 1 0.14 -0.06 0.05 0.00 0.00 0.00 -0.08 0.03 -0.02 109 1 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.04 -0.03 110 1 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 111 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 112 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 113 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.01 114 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 142 143 144 ?A ?A ?A Frequencies -- 1003.9348 1007.0140 1008.8498 Red. masses -- 1.7517 1.2051 1.4251 Frc consts -- 1.0402 0.7200 0.8546 IR Inten -- 6.8164 3.0982 22.8161 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.01 18 6 0.02 0.00 0.00 0.01 -0.01 0.00 -0.07 0.03 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 22 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.03 -0.03 0.01 23 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.06 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 0.02 -0.02 26 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.05 0.03 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.03 30 6 0.04 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.01 31 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 32 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 35 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.01 36 6 0.00 0.00 -0.03 0.01 0.03 -0.04 0.00 0.00 -0.03 37 6 -0.01 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.03 -0.03 38 6 0.02 0.00 0.05 0.00 0.00 -0.01 0.01 0.00 0.00 39 6 -0.04 -0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 40 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.02 0.03 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.02 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 43 6 -0.04 0.01 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 44 6 -0.02 -0.04 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 45 6 -0.01 -0.02 0.01 0.05 -0.04 0.04 0.00 -0.03 0.01 46 6 0.01 0.02 -0.01 -0.02 0.06 -0.05 0.01 0.03 -0.01 47 6 0.01 0.02 -0.01 0.01 0.01 -0.02 -0.04 0.02 0.03 48 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.03 -0.06 -0.01 49 6 -0.03 -0.04 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 50 6 0.00 0.09 -0.04 0.00 -0.01 0.01 0.00 0.01 0.00 51 6 -0.03 0.06 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 52 6 0.05 -0.06 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 0.03 -0.01 -0.01 0.03 -0.01 0.07 -0.14 0.05 62 1 0.04 0.03 -0.04 0.03 0.02 -0.04 -0.14 -0.10 0.18 63 1 -0.01 0.00 0.01 0.00 -0.01 0.01 0.02 0.03 -0.06 64 1 0.01 -0.02 0.03 0.00 -0.01 0.02 -0.03 0.07 -0.12 65 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.05 -0.03 0.03 66 1 0.01 -0.03 0.06 0.01 -0.02 0.04 -0.04 0.12 -0.23 67 1 0.02 0.02 -0.03 0.02 0.01 -0.03 -0.08 -0.06 0.15 68 1 0.02 0.00 0.02 0.02 -0.01 0.02 -0.10 0.03 -0.12 69 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 70 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.01 -0.01 76 1 0.01 0.01 0.05 0.00 0.00 0.05 0.01 0.00 0.06 77 1 0.01 0.00 -0.02 0.01 0.02 -0.01 0.01 0.02 -0.02 78 1 -0.02 -0.03 -0.05 -0.22 -0.30 0.00 -0.05 -0.07 -0.05 79 1 -0.03 -0.07 -0.03 -0.03 -0.10 0.00 0.03 0.28 -0.19 80 1 -0.02 -0.04 -0.03 0.00 0.01 0.01 0.01 -0.02 -0.02 81 1 0.05 0.01 0.16 -0.01 0.00 -0.02 0.01 -0.02 0.01 82 1 0.01 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.03 0.01 83 1 -0.12 0.08 -0.18 0.02 -0.01 0.02 -0.03 0.03 -0.01 84 1 0.00 -0.35 -0.10 0.00 0.05 0.01 0.00 -0.01 -0.01 85 1 0.01 0.02 -0.01 -0.14 0.01 -0.03 -0.01 0.03 -0.02 86 1 -0.02 -0.04 0.06 -0.03 0.25 -0.22 -0.02 0.00 0.02 87 1 0.00 -0.01 0.03 -0.21 -0.28 0.23 -0.04 -0.06 0.07 88 1 0.00 -0.02 0.01 0.08 -0.12 0.12 0.01 -0.04 0.03 89 1 -0.02 -0.03 0.00 -0.27 -0.35 -0.08 -0.07 -0.08 -0.01 90 1 0.07 0.05 0.05 0.37 0.16 0.22 0.13 0.07 0.08 91 1 -0.02 -0.02 0.03 -0.03 -0.01 0.04 0.09 -0.05 -0.09 92 1 -0.01 -0.06 0.01 -0.02 -0.11 0.01 0.08 0.34 0.03 93 1 -0.01 0.12 0.05 -0.02 0.13 0.05 0.10 -0.19 -0.07 94 1 0.02 0.01 -0.02 0.03 0.00 -0.03 -0.09 0.10 0.08 95 1 0.01 -0.01 0.02 0.04 0.01 -0.03 -0.17 -0.14 0.35 96 1 0.00 -0.03 0.05 0.00 -0.07 0.08 0.02 0.27 -0.23 97 1 0.04 0.08 -0.12 -0.01 -0.01 0.02 0.00 0.01 0.00 98 1 0.07 -0.14 0.18 -0.01 0.02 -0.03 0.00 0.00 0.00 99 1 0.09 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.01 0.02 100 1 -0.07 -0.09 0.10 0.01 0.01 -0.01 0.00 -0.01 0.00 101 1 -0.20 0.42 0.24 0.03 -0.05 -0.03 -0.01 0.02 0.01 102 1 0.03 -0.25 0.03 -0.01 0.04 0.00 0.00 0.00 0.01 103 1 0.05 -0.09 -0.05 0.00 0.01 0.01 -0.01 0.00 0.00 104 1 -0.01 0.15 0.19 0.00 -0.01 -0.02 -0.01 -0.01 0.00 105 1 0.02 0.01 0.06 0.00 -0.01 -0.01 -0.01 0.02 0.02 106 1 0.02 0.06 0.04 -0.01 -0.01 -0.01 0.02 0.01 0.01 107 1 -0.04 0.07 0.03 0.01 -0.01 0.00 -0.03 0.03 0.00 108 1 0.28 -0.11 0.08 -0.04 0.01 -0.01 0.05 -0.01 0.01 109 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 110 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 111 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 112 1 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 113 1 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 114 1 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 145 146 147 ?A ?A ?A Frequencies -- 1009.9269 1012.9736 1024.1148 Red. masses -- 1.4728 1.1514 4.2763 Frc consts -- 0.8851 0.6961 2.6425 IR Inten -- 24.1204 1.0513 10.6780 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.06 -0.16 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.01 -0.03 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.29 -0.07 0.18 17 8 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.08 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 22 6 -0.04 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 23 6 0.04 0.01 -0.07 -0.01 0.00 0.02 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.04 -0.03 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 26 6 -0.06 -0.03 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 27 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 -0.02 29 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 34 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 35 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 39 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.04 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 6 -0.01 -0.01 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 52 6 0.01 0.02 0.00 0.04 0.05 0.02 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 57 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 -0.01 0.09 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.02 0.14 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.07 0.11 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.02 0.05 61 1 -0.09 0.17 -0.07 0.02 -0.04 0.02 0.00 0.00 0.00 62 1 0.18 0.13 -0.23 -0.04 -0.03 0.05 0.00 0.00 0.00 63 1 -0.03 -0.04 0.08 0.01 0.01 -0.02 0.00 0.00 0.00 64 1 0.03 -0.10 0.15 -0.01 0.03 -0.04 0.00 0.00 0.00 65 1 -0.07 0.04 -0.04 0.02 -0.01 0.01 0.00 0.00 0.00 66 1 0.05 -0.15 0.29 -0.01 0.04 -0.07 0.00 0.00 0.01 67 1 0.10 0.08 -0.19 -0.02 -0.02 0.04 0.00 0.00 0.00 68 1 0.12 -0.04 0.15 -0.03 0.01 -0.03 0.00 0.00 0.00 69 1 0.00 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.05 70 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.01 71 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.16 -0.47 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.01 0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.10 0.40 75 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.07 -0.03 76 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.13 0.06 77 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.12 -0.04 78 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.04 0.27 -0.13 0.00 -0.03 0.01 0.00 0.01 0.00 80 1 -0.02 0.02 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 81 1 -0.02 0.03 -0.01 -0.02 0.02 0.02 0.00 0.00 0.00 82 1 0.01 -0.04 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 83 1 0.07 -0.08 -0.01 0.24 -0.31 -0.12 0.00 0.00 0.00 84 1 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 85 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 86 1 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 89 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 91 1 0.09 -0.04 -0.09 -0.01 0.00 0.01 0.00 0.00 0.00 92 1 0.07 0.31 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 93 1 0.08 -0.21 -0.08 -0.01 0.03 0.01 0.00 -0.01 0.00 94 1 -0.08 0.08 0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 95 1 -0.14 -0.11 0.27 0.02 0.01 -0.03 0.00 0.00 0.00 96 1 0.02 0.24 -0.21 0.00 -0.03 0.03 0.00 0.00 0.00 97 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 98 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 99 1 0.00 0.01 -0.02 0.01 -0.01 0.02 0.00 0.00 0.00 100 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 101 1 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.00 0.00 0.00 102 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 103 1 0.04 0.01 0.00 0.17 0.04 0.00 0.00 0.00 0.00 104 1 0.02 0.07 0.05 0.07 0.35 0.26 0.00 0.00 0.00 105 1 0.04 -0.07 -0.06 0.17 -0.29 -0.26 0.00 0.00 0.00 106 1 -0.05 -0.02 -0.02 -0.14 -0.10 -0.06 0.00 0.00 0.00 107 1 0.09 -0.08 0.01 0.33 -0.31 0.04 0.00 0.00 0.00 108 1 -0.10 0.01 -0.02 -0.35 0.03 -0.06 0.00 0.00 0.00 109 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 110 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 111 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 112 1 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 113 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 114 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 148 149 150 ?A ?A ?A Frequencies -- 1031.6720 1035.4301 1038.6833 Red. masses -- 1.3257 1.3915 1.7941 Frc consts -- 0.8314 0.8790 1.1404 IR Inten -- 0.1078 2.2534 2.5966 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 -0.02 0.00 0.02 -0.03 0.00 -0.04 0.07 0.00 6 7 0.00 -0.02 0.00 0.01 -0.03 0.01 -0.01 0.08 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 0.01 -0.03 -0.02 0.02 0.05 0.04 -0.03 9 6 -0.01 0.01 0.00 -0.03 0.02 0.00 0.05 -0.05 0.00 10 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 0.02 11 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 -0.02 0.01 0.02 0.00 -0.01 -0.05 0.00 0.01 30 6 -0.01 -0.01 0.00 -0.01 -0.03 0.00 0.04 0.01 -0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.05 -0.03 -0.02 -0.02 -0.01 0.04 0.02 0.03 33 6 -0.02 -0.10 0.04 0.01 0.02 -0.01 -0.01 -0.02 0.01 34 6 0.01 0.07 -0.01 -0.01 -0.01 0.02 0.02 0.00 -0.05 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 37 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 0.01 0.01 -0.02 0.06 0.03 -0.05 0.02 -0.01 40 6 0.00 -0.01 0.00 0.06 -0.08 -0.02 0.05 -0.04 -0.02 41 6 0.00 0.01 -0.01 -0.04 0.05 -0.01 -0.03 0.02 0.04 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 44 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 45 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 46 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 47 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 48 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 49 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 51 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.02 52 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 53 6 -0.01 0.03 0.00 0.00 0.03 -0.01 0.01 -0.08 0.02 54 6 0.00 0.03 -0.01 0.01 0.05 -0.01 -0.02 -0.10 0.02 55 1 -0.01 0.01 0.01 -0.03 0.02 0.01 0.06 -0.05 -0.02 56 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 -0.05 0.00 0.00 0.01 0.01 0.00 -0.03 58 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 61 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 62 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 63 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 64 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.01 0.00 65 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 67 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 72 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 73 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 74 1 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.01 0.01 75 1 -0.08 -0.37 0.15 -0.01 0.08 -0.05 0.03 -0.09 0.07 76 1 0.11 0.63 -0.25 -0.02 -0.14 0.05 0.02 0.15 -0.06 77 1 -0.10 -0.44 0.18 0.00 0.11 -0.02 0.01 -0.13 0.00 78 1 -0.03 -0.04 -0.01 0.01 0.01 0.00 -0.02 -0.02 0.01 79 1 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 80 1 0.03 -0.02 0.00 0.27 -0.31 -0.08 0.12 -0.22 -0.08 81 1 -0.04 0.05 0.01 -0.39 0.49 0.13 -0.23 0.31 0.08 82 1 0.03 -0.02 -0.02 0.25 -0.32 -0.10 0.14 -0.23 -0.02 83 1 0.00 0.00 0.00 0.02 -0.03 0.00 0.02 -0.03 -0.02 84 1 0.00 0.00 0.00 0.01 -0.03 0.02 0.01 -0.03 0.01 85 1 0.01 0.04 -0.03 -0.01 -0.02 0.01 0.02 0.05 -0.04 86 1 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.03 87 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 88 1 0.04 0.03 0.02 -0.02 -0.01 -0.01 0.05 0.03 0.02 89 1 0.00 -0.02 -0.02 0.00 0.00 0.01 0.01 0.00 -0.02 90 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 91 1 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 92 1 -0.01 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.01 93 1 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.01 94 1 0.02 0.05 -0.05 -0.01 -0.02 0.02 0.01 0.03 -0.03 95 1 0.01 -0.01 0.03 0.00 0.00 -0.01 0.01 -0.01 0.02 96 1 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 97 1 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.03 -0.03 98 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 99 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 100 1 0.00 0.01 0.00 -0.02 0.05 0.01 -0.02 0.04 0.01 101 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 102 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 103 1 0.00 0.00 0.00 -0.03 0.07 0.05 -0.02 0.07 0.05 104 1 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.01 -0.05 105 1 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.01 0.02 -0.02 106 1 0.00 0.00 0.00 -0.08 0.05 0.00 -0.07 0.05 0.00 107 1 0.00 0.00 0.00 -0.02 0.01 0.03 -0.01 0.01 0.02 108 1 0.00 0.00 0.00 0.04 -0.03 0.03 0.03 -0.02 0.03 109 1 0.00 -0.07 0.01 0.01 -0.05 0.00 -0.01 0.13 -0.01 110 1 0.09 0.09 -0.06 0.10 0.10 -0.06 -0.23 -0.22 0.13 111 1 0.01 -0.06 0.03 0.02 -0.03 0.02 -0.05 0.09 -0.05 112 1 0.08 -0.07 -0.02 0.16 -0.14 -0.03 -0.31 0.27 0.07 113 1 -0.07 -0.01 0.02 -0.11 -0.03 0.02 0.23 0.06 -0.05 114 1 -0.09 0.02 0.04 -0.16 0.03 0.07 0.34 -0.06 -0.14 151 152 153 ?A ?A ?A Frequencies -- 1042.0203 1043.3675 1044.7538 Red. masses -- 1.4464 1.4767 1.4731 Frc consts -- 0.9253 0.9471 0.9474 IR Inten -- 0.3666 0.1613 0.5158 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 33 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 34 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 36 6 -0.06 -0.07 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 37 6 0.00 0.02 -0.01 -0.02 -0.10 0.04 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.10 0.03 45 6 0.03 0.00 -0.12 0.01 0.00 -0.02 0.00 0.00 0.00 46 6 0.02 0.06 0.09 0.00 0.01 0.02 0.00 0.00 0.00 47 6 -0.01 -0.02 -0.02 0.05 0.07 0.09 0.00 0.00 0.00 48 6 0.01 0.00 0.02 -0.03 0.00 -0.11 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.11 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.07 0.10 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 53 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 70 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 71 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.04 -0.03 0.01 0.07 -0.03 0.00 0.00 0.00 76 1 -0.01 -0.08 0.02 -0.02 -0.13 0.05 0.00 0.00 0.00 77 1 0.00 0.05 -0.01 0.02 0.11 -0.04 0.00 0.00 0.00 78 1 -0.20 -0.25 0.10 -0.04 -0.04 0.02 0.00 0.01 0.00 79 1 0.01 0.06 -0.01 -0.06 -0.28 0.09 0.00 0.00 0.00 80 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 81 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.05 -0.03 82 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.05 0.02 83 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 0.02 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.28 0.09 85 1 0.13 0.47 -0.33 0.02 0.08 -0.06 0.00 -0.01 0.01 86 1 -0.12 0.01 0.20 -0.02 0.00 0.04 0.00 0.00 0.00 87 1 -0.04 0.01 0.20 -0.01 0.00 0.04 0.00 0.00 0.00 88 1 0.42 0.29 0.14 0.07 0.05 0.02 -0.01 0.00 0.00 89 1 0.04 -0.06 -0.14 0.01 -0.01 -0.02 0.00 0.00 0.00 90 1 -0.03 -0.16 -0.14 -0.01 -0.03 -0.03 0.00 0.00 0.00 91 1 0.00 -0.11 -0.01 -0.02 0.57 0.05 0.00 0.00 0.00 92 1 0.01 0.00 0.03 -0.08 0.00 -0.14 0.00 0.00 0.00 93 1 0.02 0.03 0.02 -0.13 -0.19 -0.13 0.00 0.00 0.00 94 1 -0.03 -0.07 0.08 0.16 0.34 -0.39 0.00 0.00 0.00 95 1 -0.01 0.02 -0.05 0.08 -0.07 0.21 0.00 0.00 0.00 96 1 -0.02 -0.02 -0.02 0.08 0.07 0.09 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.39 -0.36 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.15 0.04 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.08 0.24 100 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.54 0.10 101 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.23 -0.17 102 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.14 103 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.06 -0.04 104 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 106 1 0.01 0.00 0.00 0.02 -0.01 0.00 0.07 -0.04 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 108 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.03 109 1 -0.01 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 110 1 0.02 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 111 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 112 1 0.01 -0.01 0.00 0.02 -0.02 -0.01 -0.01 0.00 0.00 113 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 114 1 -0.01 0.00 0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 154 155 156 ?A ?A ?A Frequencies -- 1046.1191 1060.2673 1064.3834 Red. masses -- 1.4796 1.5428 1.5759 Frc consts -- 0.9540 1.0219 1.0519 IR Inten -- 1.3939 16.3414 17.5054 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 -0.06 0.01 0.00 0.01 -0.02 6 7 0.00 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 0.01 0.02 0.02 0.02 0.08 9 6 0.00 0.00 0.00 0.10 0.01 -0.05 -0.04 -0.01 -0.03 10 6 0.00 0.00 -0.01 0.04 0.00 0.02 0.03 0.03 0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 39 6 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 43 6 0.06 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 44 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.01 0.02 0.12 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.05 0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.11 0.08 0.00 0.00 -0.04 -0.08 54 6 0.00 0.01 0.00 -0.07 -0.07 0.00 -0.02 -0.02 -0.12 55 1 0.00 0.00 0.00 0.21 0.04 -0.07 -0.04 0.00 0.07 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 -0.01 0.00 76 1 0.00 -0.01 0.00 -0.01 -0.04 0.02 0.00 0.01 0.00 77 1 0.00 0.01 0.00 0.01 0.04 -0.02 -0.01 -0.01 0.00 78 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 80 1 -0.09 0.11 0.03 0.01 0.00 0.00 0.00 0.01 0.00 81 1 0.11 -0.14 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.00 82 1 -0.06 0.09 0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 83 1 0.18 -0.24 -0.12 0.00 -0.01 -0.01 0.01 -0.01 -0.01 84 1 0.00 -0.04 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 85 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 87 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 90 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 91 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 92 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 93 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 94 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 95 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.01 96 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 97 1 0.00 0.05 -0.05 0.00 0.00 0.01 0.00 0.01 -0.01 98 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 99 1 0.02 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.01 100 1 -0.02 0.06 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 101 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 102 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 103 1 -0.08 0.45 0.31 0.00 0.02 0.01 0.01 0.01 0.01 104 1 0.04 0.00 -0.20 0.00 0.01 0.00 0.00 0.02 0.01 105 1 -0.03 0.04 -0.14 0.00 -0.01 -0.01 0.01 -0.01 -0.01 106 1 -0.48 0.27 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 107 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 108 1 0.16 -0.16 0.16 0.00 0.00 0.00 0.01 -0.01 0.01 109 1 0.00 0.00 0.00 -0.06 -0.41 0.10 -0.18 -0.13 0.21 110 1 0.01 0.01 -0.01 0.39 0.38 -0.21 -0.04 -0.04 0.21 111 1 0.00 0.00 0.00 0.04 -0.29 0.15 0.24 0.34 -0.09 112 1 0.01 -0.01 -0.01 -0.26 0.24 0.11 0.25 -0.03 0.19 113 1 0.01 -0.02 -0.01 0.03 0.14 0.02 -0.45 0.30 0.19 114 1 -0.04 0.01 0.00 0.30 -0.08 -0.08 0.35 -0.22 0.12 157 158 159 ?A ?A ?A Frequencies -- 1072.9375 1074.4529 1078.4313 Red. masses -- 2.8505 1.5843 1.9981 Frc consts -- 1.9334 1.0776 1.3692 IR Inten -- 25.7477 2.5138 138.4536 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 0.03 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.01 0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 7 8 -0.01 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.02 -0.04 -0.03 -0.12 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.03 0.02 0.09 0.00 0.00 0.00 11 8 0.07 0.09 -0.09 0.00 -0.01 0.01 0.00 0.01 -0.01 12 6 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 13 6 -0.01 -0.04 0.03 0.00 0.00 0.00 -0.01 0.02 -0.02 14 6 -0.10 -0.11 0.27 0.01 0.01 -0.02 -0.01 -0.01 0.02 15 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.11 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.06 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.11 -0.13 -0.01 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 -0.03 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 -0.05 26 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.04 0.00 27 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 28 6 0.01 0.01 -0.15 0.00 0.00 0.01 0.00 0.00 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 32 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 35 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.02 0.04 0.03 0.12 0.00 0.00 0.00 54 6 0.00 -0.01 -0.01 -0.02 -0.02 -0.09 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 -0.02 -0.01 -0.04 0.00 0.00 0.00 56 1 -0.08 -0.05 0.16 0.01 0.00 -0.01 0.02 0.01 -0.05 57 1 -0.05 -0.08 0.60 0.00 0.01 -0.04 0.00 0.00 0.03 58 1 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.10 0.03 -0.08 0.01 0.00 0.01 -0.01 0.00 0.00 61 1 -0.03 0.00 -0.01 0.01 0.00 0.00 0.50 -0.06 0.22 62 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.22 0.17 -0.06 63 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.19 -0.04 0.00 64 1 0.01 -0.03 0.02 0.00 0.00 -0.01 -0.12 0.35 -0.43 65 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.20 0.00 0.12 66 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.09 0.26 67 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.06 0.11 -0.06 68 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.11 0.06 -0.04 69 1 -0.03 -0.05 0.07 0.00 0.00 0.00 0.01 0.01 0.01 70 1 -0.05 -0.01 0.10 0.00 0.00 -0.01 0.00 0.00 -0.02 71 1 -0.05 -0.07 -0.19 0.00 0.00 0.01 0.00 0.02 0.04 72 1 0.06 -0.26 -0.22 0.00 0.02 0.01 0.00 -0.02 -0.02 73 1 -0.01 0.01 0.18 0.00 0.00 -0.01 0.00 0.00 0.00 74 1 -0.06 -0.29 -0.24 0.00 0.02 0.02 0.00 -0.01 -0.01 75 1 0.00 -0.11 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 76 1 -0.01 0.10 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 77 1 0.04 -0.02 0.04 0.00 0.01 0.01 0.00 0.00 0.00 78 1 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 79 1 0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 80 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.03 0.04 81 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 82 1 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.01 83 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 84 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 85 1 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 87 1 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 88 1 0.01 0.01 0.01 0.02 0.02 0.00 0.00 0.00 0.00 89 1 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 90 1 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 91 1 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 92 1 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.01 0.00 93 1 0.01 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 94 1 0.01 0.01 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 95 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 96 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 97 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 99 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 100 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 101 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 102 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 104 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 105 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 106 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 108 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 109 1 0.03 0.04 -0.04 0.28 0.32 -0.33 0.00 0.01 0.00 110 1 -0.02 -0.02 -0.02 -0.08 -0.07 -0.23 -0.01 -0.01 0.01 111 1 -0.04 -0.04 0.01 -0.36 -0.38 0.08 0.00 0.01 0.00 112 1 0.00 0.01 0.02 0.14 0.01 0.14 0.00 0.00 0.00 113 1 -0.03 0.04 0.02 -0.31 0.22 0.13 0.01 -0.01 0.00 114 1 0.05 -0.03 0.00 0.26 -0.16 0.08 0.00 0.00 0.00 160 161 162 ?A ?A ?A Frequencies -- 1091.9481 1103.2081 1116.7512 Red. masses -- 1.9741 2.7873 2.4712 Frc consts -- 1.3868 1.9987 1.8158 IR Inten -- 8.3969 10.2052 45.2814 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 -0.04 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.01 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 6 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 8 -0.03 0.05 -0.02 0.02 -0.01 0.00 0.00 0.00 0.01 12 6 -0.02 -0.08 -0.05 0.00 0.02 0.02 -0.01 -0.01 -0.01 13 6 0.05 0.13 -0.09 -0.04 -0.03 0.00 0.01 0.03 0.05 14 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 0.02 -0.03 -0.04 15 8 0.01 -0.05 0.06 0.00 0.01 -0.02 0.00 0.00 0.00 16 6 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.08 0.01 -0.01 -0.04 0.00 18 6 0.01 0.00 0.00 0.06 -0.03 -0.04 0.03 -0.01 -0.03 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 8 0.01 -0.03 -0.01 0.02 -0.09 -0.05 0.00 -0.03 -0.04 21 6 0.00 0.02 -0.01 0.00 0.06 -0.04 0.01 -0.03 0.06 22 6 -0.02 -0.02 0.02 -0.02 -0.16 0.10 -0.01 0.14 -0.13 23 6 0.00 0.01 0.05 0.00 0.05 0.21 0.02 0.02 0.12 24 8 0.00 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 -0.01 25 6 0.02 0.01 -0.01 0.04 0.05 -0.08 -0.03 -0.05 0.10 26 6 -0.01 -0.01 -0.03 -0.04 -0.04 -0.13 -0.04 -0.01 -0.07 27 6 -0.10 -0.04 0.07 0.04 0.01 -0.01 0.00 -0.03 -0.02 28 6 0.02 -0.02 -0.03 -0.01 0.01 0.01 -0.01 0.03 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.08 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 0.01 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.08 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 38 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.00 39 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 -0.04 40 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.01 41 6 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.00 0.05 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 43 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.01 56 1 0.25 0.17 -0.47 -0.07 -0.04 0.11 0.01 0.04 0.00 57 1 0.00 0.00 0.09 0.01 -0.01 -0.01 0.01 -0.03 0.01 58 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.07 0.01 -0.02 -0.12 0.04 0.02 0.08 0.03 -0.06 62 1 -0.03 -0.02 0.03 -0.03 0.00 0.17 0.03 0.02 0.10 63 1 -0.05 0.02 -0.02 -0.15 0.03 0.01 0.12 -0.01 -0.04 64 1 0.02 -0.06 0.08 0.02 -0.10 0.19 -0.01 0.06 -0.18 65 1 -0.06 0.03 -0.05 -0.26 0.21 -0.25 0.26 -0.26 0.28 66 1 -0.02 0.01 0.04 -0.06 -0.02 0.37 -0.02 -0.03 0.21 67 1 0.02 0.05 -0.02 0.11 0.30 -0.12 0.08 0.17 -0.13 68 1 0.02 0.04 -0.06 0.16 0.23 -0.34 0.09 0.12 -0.16 69 1 0.09 0.11 -0.25 -0.03 -0.03 0.13 0.02 0.05 0.04 70 1 0.18 0.02 -0.23 -0.07 0.00 0.08 -0.03 0.00 -0.16 71 1 0.15 0.17 0.56 -0.06 -0.04 -0.18 -0.02 0.05 0.01 72 1 -0.02 -0.03 -0.11 0.01 0.00 0.03 0.02 -0.03 0.03 73 1 -0.03 -0.02 -0.07 0.01 0.01 0.04 0.02 0.03 0.12 74 1 -0.02 0.01 0.04 0.00 -0.02 -0.02 -0.01 -0.05 -0.04 75 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.09 -0.09 -0.19 76 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.08 0.01 0.01 77 1 0.01 0.00 0.00 0.00 0.00 0.01 0.15 0.03 0.14 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.13 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.04 0.17 80 1 0.00 0.00 -0.01 0.00 0.02 -0.04 0.00 0.04 -0.11 81 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.02 0.03 82 1 0.00 0.01 0.01 0.01 0.04 0.03 0.08 0.05 0.07 83 1 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.03 -0.12 84 1 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.04 0.05 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.06 88 1 0.01 0.01 0.00 0.00 0.00 0.00 0.10 0.07 0.03 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.06 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.05 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.13 -0.03 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.08 0.05 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.03 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.08 -0.12 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.06 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.11 97 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.04 -0.04 98 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.04 99 1 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.02 0.03 100 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.01 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 102 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 103 1 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.07 0.05 104 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 105 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.03 -0.06 106 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.08 -0.03 0.01 107 1 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.03 -0.03 108 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.03 -0.03 109 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 110 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 114 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 163 164 165 ?A ?A ?A Frequencies -- 1117.6442 1120.2923 1121.7775 Red. masses -- 2.3418 2.2832 2.2536 Frc consts -- 1.7234 1.6883 1.6709 IR Inten -- 27.0944 27.6167 5.8726 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 -0.01 -0.03 0.00 -0.03 -0.03 0.00 -0.03 4 6 0.00 -0.01 -0.01 0.01 0.04 0.02 0.00 0.03 0.01 5 7 0.03 0.00 -0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 6 7 0.01 0.00 0.00 0.03 0.02 -0.01 -0.02 -0.02 0.01 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 10 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 11 8 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 12 6 0.01 0.00 0.00 -0.02 -0.03 -0.04 -0.02 -0.03 -0.04 13 6 0.00 0.00 0.02 0.05 0.07 0.15 0.05 0.07 0.15 14 6 -0.01 0.02 0.05 0.03 -0.07 -0.06 0.02 -0.05 -0.02 15 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 17 8 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 18 6 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 21 6 0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 -0.01 22 6 -0.01 0.10 -0.09 0.00 -0.02 0.03 0.01 -0.03 0.03 23 6 0.01 0.00 0.12 0.00 -0.01 0.01 0.00 0.01 -0.05 24 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 -0.02 -0.03 0.07 0.01 0.01 -0.03 0.00 0.00 -0.03 26 6 -0.03 0.00 -0.07 0.00 0.01 -0.01 0.01 -0.01 0.03 27 6 0.00 -0.01 -0.01 0.00 -0.09 -0.06 0.00 -0.09 -0.06 28 6 0.00 -0.02 -0.02 -0.02 0.06 0.01 -0.02 0.04 0.00 29 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 31 6 -0.05 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 32 6 0.04 0.04 0.11 0.00 -0.01 -0.02 0.01 0.02 0.05 33 6 0.09 -0.03 -0.02 -0.02 0.01 0.00 0.05 -0.01 -0.01 34 6 -0.01 -0.04 -0.11 0.00 0.01 0.02 -0.01 -0.02 -0.05 35 6 -0.05 0.02 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 36 6 -0.03 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 37 6 -0.03 0.01 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 38 6 -0.02 -0.01 0.00 -0.04 -0.04 0.01 0.04 0.04 -0.01 39 6 0.03 0.00 0.04 0.05 0.01 0.09 -0.05 -0.01 -0.09 40 6 0.02 0.03 -0.01 0.06 0.06 -0.02 -0.05 -0.06 0.02 41 6 -0.01 0.00 -0.05 -0.03 0.00 -0.10 0.03 0.00 0.09 42 6 -0.01 -0.02 0.01 -0.02 -0.04 0.01 0.02 0.03 -0.01 43 6 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 44 6 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.02 0.02 -0.02 45 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 46 6 0.03 -0.01 -0.02 -0.01 0.00 0.01 0.02 0.00 -0.01 47 6 0.03 -0.01 0.02 -0.01 0.00 0.00 0.02 -0.01 0.01 48 6 0.04 0.01 0.01 -0.01 0.00 0.00 0.02 0.01 0.01 49 6 0.01 0.01 0.00 0.03 0.03 0.00 -0.02 -0.02 0.00 50 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 51 6 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.01 -0.03 0.02 52 6 0.01 0.00 -0.01 0.02 0.01 -0.03 -0.02 -0.01 0.03 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 55 1 0.03 0.02 -0.02 0.02 -0.01 0.00 -0.02 0.02 0.00 56 1 -0.01 0.00 0.03 0.04 0.09 0.03 0.02 0.09 0.04 57 1 0.01 0.02 0.02 0.06 -0.06 0.04 0.06 -0.04 0.04 58 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 60 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 61 1 0.03 0.02 -0.06 -0.03 0.00 0.01 0.02 0.01 0.03 62 1 0.02 0.01 0.09 -0.01 -0.02 0.01 -0.01 0.01 -0.02 63 1 0.08 0.00 -0.03 -0.02 -0.01 0.02 0.00 -0.01 0.02 64 1 0.00 0.02 -0.11 0.00 0.00 0.05 -0.01 0.02 0.02 65 1 0.17 -0.19 0.19 -0.06 0.08 -0.07 -0.04 0.07 -0.05 66 1 -0.01 -0.02 0.14 0.00 0.01 -0.05 -0.01 0.01 -0.02 67 1 0.07 0.15 -0.12 -0.01 0.00 0.00 -0.02 -0.05 0.06 68 1 0.07 0.09 -0.13 -0.01 -0.01 0.01 -0.02 -0.02 0.02 69 1 0.00 0.01 0.01 0.05 0.12 0.09 0.05 0.12 0.11 70 1 -0.01 0.00 -0.04 -0.08 -0.01 -0.42 -0.08 -0.01 -0.42 71 1 -0.01 0.01 -0.02 -0.05 0.13 0.02 -0.05 0.13 0.02 72 1 -0.01 0.02 -0.01 0.05 -0.08 0.06 0.03 -0.05 0.04 73 1 0.00 -0.03 -0.09 0.04 0.07 0.27 0.03 0.04 0.18 74 1 0.01 0.02 -0.02 -0.01 -0.12 -0.11 -0.01 -0.09 -0.09 75 1 -0.13 0.12 0.27 0.03 -0.03 -0.05 -0.08 0.07 0.14 76 1 0.11 -0.01 -0.01 -0.03 0.00 0.00 0.06 -0.01 0.00 77 1 -0.22 -0.05 -0.20 0.05 0.01 0.04 -0.12 -0.02 -0.10 78 1 -0.05 0.05 0.19 0.01 -0.01 -0.04 -0.02 0.03 0.09 79 1 -0.15 -0.06 -0.24 0.03 0.01 0.05 -0.09 -0.03 -0.13 80 1 -0.02 -0.03 0.11 -0.04 -0.10 0.25 0.04 0.09 -0.23 81 1 0.04 0.01 -0.03 0.08 0.05 -0.06 -0.07 -0.04 0.07 82 1 -0.09 -0.02 -0.07 -0.19 -0.10 -0.15 0.19 0.09 0.14 83 1 0.02 -0.03 0.10 0.04 -0.07 0.24 -0.04 0.07 -0.24 84 1 -0.04 -0.05 -0.06 -0.09 -0.12 -0.15 0.08 0.10 0.12 85 1 0.00 0.10 -0.08 0.00 -0.02 0.02 0.00 0.05 -0.04 86 1 -0.03 0.03 0.02 0.01 -0.01 0.00 -0.01 0.01 0.01 87 1 -0.04 -0.05 0.09 0.01 0.01 -0.02 -0.02 -0.02 0.04 88 1 -0.14 -0.09 -0.05 0.04 0.03 0.01 -0.07 -0.04 -0.02 89 1 0.04 0.08 0.09 -0.01 -0.01 -0.02 0.03 0.05 0.05 90 1 0.02 0.09 0.07 -0.01 -0.02 -0.02 0.01 0.05 0.03 91 1 -0.03 0.18 0.03 0.01 -0.04 -0.01 -0.02 0.10 0.02 92 1 -0.05 -0.11 -0.07 0.01 0.03 0.02 -0.03 -0.06 -0.04 93 1 -0.06 -0.06 -0.04 0.01 0.02 0.01 -0.04 -0.03 -0.02 94 1 -0.08 -0.11 0.16 0.02 0.03 -0.04 -0.05 -0.06 0.09 95 1 -0.06 0.03 -0.08 0.01 -0.01 0.02 -0.03 0.02 -0.04 96 1 -0.02 0.05 -0.14 0.01 -0.01 0.03 -0.01 0.03 -0.08 97 1 0.00 -0.04 0.05 0.00 -0.10 0.11 0.00 0.10 -0.10 98 1 -0.02 0.01 -0.05 -0.05 0.02 -0.11 0.04 -0.03 0.09 99 1 -0.03 0.02 -0.04 -0.07 0.04 -0.09 0.06 -0.04 0.08 100 1 -0.02 0.04 0.02 -0.06 0.10 0.04 0.05 -0.07 -0.03 101 1 -0.02 0.00 0.00 -0.04 -0.02 -0.01 0.03 0.01 0.01 102 1 0.00 -0.03 -0.02 -0.01 -0.07 -0.04 0.00 0.05 0.03 103 1 0.00 -0.05 -0.04 0.00 -0.15 -0.10 0.00 0.14 0.09 104 1 -0.01 -0.01 0.03 -0.03 -0.02 0.07 0.03 0.02 -0.07 105 1 0.00 0.02 0.05 -0.02 0.07 0.14 0.01 -0.06 -0.13 106 1 -0.07 0.03 -0.01 -0.17 0.07 -0.01 0.16 -0.06 0.01 107 1 0.03 -0.03 0.03 0.08 -0.06 0.08 -0.08 0.06 -0.07 108 1 0.01 -0.03 0.02 0.04 -0.07 0.06 -0.04 0.07 -0.06 109 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 110 1 0.02 0.02 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.02 111 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 112 1 0.01 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.02 0.00 113 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.03 0.00 0.01 114 1 0.01 0.00 0.00 0.03 0.00 -0.01 -0.03 0.00 0.02 166 167 168 ?A ?A ?A Frequencies -- 1126.2375 1141.5088 1143.3038 Red. masses -- 2.3721 1.9465 1.7344 Frc consts -- 1.7727 1.4944 1.3357 IR Inten -- 20.0759 82.0416 10.7039 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.01 -0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.01 0.08 0.04 0.03 0.01 0.00 0.00 0.00 0.00 5 7 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.04 0.03 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 13 6 -0.03 -0.03 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.01 14 6 0.08 -0.16 -0.11 0.06 0.03 0.04 -0.01 -0.01 -0.01 15 8 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.02 -0.01 0.02 0.02 -0.01 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.07 -0.03 0.01 -0.06 -0.03 18 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.03 0.03 0.02 -0.02 0.02 0.01 21 6 0.00 0.00 0.00 0.06 -0.03 -0.01 0.05 -0.03 -0.01 22 6 0.00 0.01 -0.01 0.02 0.11 0.11 0.02 0.10 0.09 23 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.02 24 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 25 6 0.00 0.00 0.01 -0.02 -0.06 -0.08 -0.01 -0.05 -0.06 26 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 27 6 -0.01 0.06 0.06 -0.01 0.01 0.01 0.00 0.00 0.00 28 6 -0.05 0.14 0.02 -0.05 -0.03 -0.02 0.01 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 30 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.00 0.00 -0.04 0.00 0.01 0.05 0.00 -0.02 32 6 0.01 0.01 0.02 0.03 0.00 0.01 -0.04 0.00 -0.02 33 6 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 34 6 0.00 -0.01 -0.03 -0.03 0.01 0.01 0.04 -0.01 -0.01 35 6 -0.01 0.00 0.00 0.04 -0.01 0.00 -0.05 0.01 0.00 36 6 -0.01 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 -0.01 37 6 -0.01 0.00 0.00 0.04 -0.01 0.00 -0.04 0.01 0.00 38 6 0.00 0.00 0.00 0.02 0.02 -0.01 -0.02 -0.02 0.01 39 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 41 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.02 42 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 0.03 0.00 43 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.01 44 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 45 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.02 46 6 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.03 0.01 0.03 47 6 0.01 0.00 0.01 -0.02 0.01 -0.02 0.03 -0.01 0.02 48 6 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.04 0.01 0.02 49 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 50 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 51 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 52 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.02 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.03 -0.03 -0.14 0.01 -0.01 0.00 0.01 -0.01 0.00 57 1 0.20 -0.14 0.09 0.15 0.04 0.05 -0.05 -0.01 0.00 58 1 0.02 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 59 1 0.02 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 0.00 60 1 -0.02 0.02 -0.02 -0.05 0.02 -0.04 0.01 0.00 0.01 61 1 0.00 -0.01 -0.01 0.02 0.16 0.10 0.02 0.14 0.08 62 1 0.00 0.00 -0.01 0.04 0.07 0.08 0.05 0.07 0.06 63 1 0.00 0.01 -0.02 0.12 -0.19 0.28 0.11 -0.17 0.24 64 1 0.01 -0.01 -0.01 -0.09 0.22 0.03 -0.07 0.19 0.02 65 1 0.02 -0.04 0.02 -0.04 0.30 -0.11 -0.03 0.25 -0.09 66 1 0.00 0.00 0.00 -0.01 -0.01 0.09 -0.01 -0.01 0.08 67 1 0.00 0.00 0.00 0.01 0.05 0.02 0.02 0.05 -0.01 68 1 0.00 -0.01 0.01 0.04 0.04 -0.06 0.03 0.04 -0.06 69 1 -0.02 -0.07 -0.10 0.00 -0.01 -0.03 0.00 0.00 -0.01 70 1 0.08 0.01 0.29 0.02 0.00 0.02 0.01 0.00 0.01 71 1 0.05 -0.07 0.06 0.01 0.00 0.03 0.01 -0.01 0.01 72 1 0.11 -0.18 0.13 0.03 0.07 0.18 -0.01 -0.01 -0.04 73 1 0.09 0.15 0.61 0.11 -0.04 -0.10 -0.02 0.01 0.02 74 1 -0.03 -0.29 -0.26 0.07 -0.02 -0.18 -0.01 0.01 0.04 75 1 -0.04 0.02 0.07 0.03 -0.02 0.02 -0.04 0.01 -0.03 76 1 0.02 -0.01 0.00 -0.03 -0.06 -0.14 0.04 0.07 0.18 77 1 -0.05 -0.01 -0.05 -0.09 0.01 -0.01 0.13 -0.02 0.02 78 1 -0.01 0.01 0.05 -0.04 0.06 0.18 0.05 -0.08 -0.24 79 1 -0.04 -0.02 -0.06 0.13 0.05 0.19 -0.16 -0.06 -0.24 80 1 0.01 0.00 -0.01 -0.04 -0.02 0.03 0.03 0.04 -0.03 81 1 -0.01 0.00 -0.01 0.04 0.00 0.09 -0.04 0.00 -0.10 82 1 0.00 0.00 0.00 0.02 0.02 -0.01 -0.04 -0.01 0.02 83 1 0.00 0.00 0.00 -0.02 0.04 -0.13 0.02 -0.04 0.14 84 1 0.01 0.01 0.02 -0.07 -0.07 -0.10 0.09 0.09 0.13 85 1 0.00 0.02 -0.02 0.01 0.09 -0.07 -0.01 -0.13 0.10 86 1 0.00 0.01 0.00 -0.03 0.02 0.03 0.04 -0.02 -0.05 87 1 -0.01 -0.01 0.02 -0.03 -0.03 0.07 0.04 0.04 -0.10 88 1 -0.03 -0.02 -0.01 -0.14 -0.08 -0.05 0.19 0.12 0.07 89 1 0.01 0.02 0.02 0.03 0.07 0.08 -0.05 -0.10 -0.12 90 1 0.01 0.02 0.02 0.01 0.08 0.06 -0.02 -0.11 -0.08 91 1 -0.01 0.05 0.01 0.02 -0.15 -0.03 -0.03 0.19 0.04 92 1 -0.01 -0.03 -0.02 0.03 0.07 0.06 -0.04 -0.10 -0.07 93 1 -0.02 -0.02 -0.01 0.06 0.05 0.03 -0.07 -0.07 -0.04 94 1 -0.02 -0.03 0.04 0.07 0.10 -0.14 -0.08 -0.11 0.17 95 1 -0.01 0.01 -0.02 0.05 -0.03 0.07 -0.06 0.04 -0.09 96 1 -0.01 0.01 -0.04 0.02 -0.03 0.11 -0.03 0.04 -0.14 97 1 0.00 0.01 -0.01 -0.01 -0.08 0.08 0.01 0.10 -0.11 98 1 0.00 0.00 0.01 -0.03 0.02 -0.07 0.04 -0.02 0.09 99 1 0.01 0.00 0.01 -0.05 0.02 -0.06 0.06 -0.03 0.08 100 1 0.01 -0.02 -0.01 -0.04 0.07 0.03 0.05 -0.09 -0.03 101 1 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.03 0.03 0.02 102 1 0.00 0.01 0.01 0.00 -0.04 -0.03 0.01 0.05 0.04 103 1 0.00 0.00 0.00 0.00 0.08 0.06 0.00 -0.08 -0.05 104 1 0.00 0.00 0.00 0.02 0.00 -0.05 -0.02 -0.01 0.04 105 1 0.00 0.00 0.00 0.01 -0.03 -0.07 0.00 0.03 0.07 106 1 0.00 0.00 0.00 0.09 -0.04 0.01 -0.10 0.04 -0.01 107 1 0.00 0.00 0.00 -0.03 0.03 -0.04 0.04 -0.03 0.04 108 1 0.00 0.00 0.00 -0.03 0.04 -0.03 0.02 -0.04 0.03 109 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 110 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 111 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 ?A ?A ?A Frequencies -- 1143.5463 1146.9344 1153.1486 Red. masses -- 1.4618 2.0074 1.9245 Frc consts -- 1.1263 1.5559 1.5078 IR Inten -- 46.0131 115.5959 36.4364 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.01 -0.09 0.01 -0.02 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.06 0.02 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.01 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 14 6 -0.04 -0.02 -0.02 0.14 0.08 0.08 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.01 -0.01 0.04 -0.02 0.05 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 0.01 21 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 22 6 0.00 0.01 0.01 -0.01 -0.04 -0.04 -0.02 0.02 -0.02 23 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.06 0.19 -0.10 24 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.01 0.02 26 6 0.00 0.00 0.00 0.01 0.00 0.01 0.07 -0.14 0.02 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.03 0.02 0.01 -0.11 -0.07 -0.04 0.00 0.00 0.00 29 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.03 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 32 6 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.00 0.00 0.00 33 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 34 6 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 35 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 36 6 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 37 6 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 38 6 0.04 0.04 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 39 6 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 40 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 41 6 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 -0.04 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 0.03 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 44 6 -0.05 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.01 0.01 -0.01 0.02 0.02 0.00 0.00 0.00 46 6 -0.02 0.01 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 47 6 0.02 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 48 6 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 49 6 0.04 0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 50 6 0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 52 6 -0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.03 0.01 -0.01 57 1 -0.09 -0.02 -0.02 0.30 0.09 0.08 -0.01 0.00 0.00 58 1 -0.02 -0.01 0.00 0.07 0.03 0.02 0.00 0.00 0.00 59 1 -0.02 0.01 0.00 0.09 -0.03 0.00 0.00 0.00 0.00 60 1 0.03 -0.01 0.02 -0.11 0.04 -0.10 0.00 0.00 0.00 61 1 0.00 0.01 0.01 0.00 -0.06 -0.03 -0.01 0.04 -0.02 62 1 0.00 0.01 0.01 -0.03 -0.03 -0.02 -0.14 0.14 0.04 63 1 0.01 -0.01 0.02 -0.05 0.07 -0.10 0.01 0.01 -0.02 64 1 -0.01 0.01 0.00 0.03 -0.07 -0.01 0.01 -0.01 -0.02 65 1 0.00 0.02 0.00 0.01 -0.10 0.03 0.03 -0.04 0.04 66 1 0.00 0.00 0.01 0.00 0.01 -0.04 -0.22 0.15 0.29 67 1 -0.01 0.01 0.03 -0.01 -0.02 0.02 -0.14 -0.01 0.68 68 1 0.01 0.00 0.00 -0.02 -0.01 0.02 -0.02 0.20 -0.42 69 1 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 70 1 0.01 0.00 0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 71 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 72 1 -0.02 -0.04 -0.11 0.06 0.16 0.40 0.00 0.00 -0.01 73 1 -0.06 0.02 0.07 0.23 -0.08 -0.24 0.00 0.00 0.00 74 1 -0.04 0.01 0.10 0.15 -0.02 -0.37 0.00 0.00 0.01 75 1 -0.03 0.01 -0.02 -0.03 -0.02 -0.02 0.00 0.00 0.00 76 1 0.02 0.04 0.10 0.01 0.04 0.13 0.00 0.00 0.00 77 1 0.07 -0.01 0.01 0.10 -0.01 0.03 0.00 0.00 0.00 78 1 0.03 -0.04 -0.13 0.04 -0.07 -0.19 0.00 0.00 0.01 79 1 -0.10 -0.04 -0.14 -0.10 -0.04 -0.14 0.00 0.00 0.00 80 1 -0.08 -0.07 0.06 -0.01 -0.01 0.00 0.01 -0.01 0.02 81 1 0.09 0.00 0.22 0.01 0.00 0.03 0.00 0.00 -0.02 82 1 0.07 0.03 -0.03 0.01 0.00 0.00 -0.04 0.01 -0.01 83 1 -0.04 0.08 -0.29 0.00 0.01 -0.03 0.01 -0.02 0.07 84 1 -0.18 -0.18 -0.28 -0.02 -0.03 -0.04 -0.01 -0.01 -0.01 85 1 -0.01 -0.07 0.05 -0.01 -0.10 0.08 0.00 0.01 0.00 86 1 0.02 -0.01 -0.02 0.04 -0.02 -0.04 0.00 0.00 0.00 87 1 0.02 0.02 -0.05 0.03 0.03 -0.09 0.00 0.00 0.00 88 1 0.10 0.06 0.04 0.15 0.09 0.06 -0.01 -0.01 0.00 89 1 -0.03 -0.05 -0.06 -0.04 -0.08 -0.09 0.00 0.00 0.00 90 1 -0.01 -0.06 -0.04 -0.01 -0.09 -0.06 0.00 0.00 0.00 91 1 -0.02 0.11 0.02 -0.02 0.11 0.02 0.00 0.00 0.00 92 1 -0.03 -0.06 -0.04 -0.03 -0.05 -0.05 0.00 0.00 0.00 93 1 -0.04 -0.04 -0.03 -0.04 -0.03 -0.02 0.00 0.00 0.00 94 1 -0.05 -0.07 0.10 -0.05 -0.07 0.10 0.00 0.00 0.00 95 1 -0.03 0.03 -0.06 -0.03 0.03 -0.06 0.00 0.00 0.00 96 1 -0.02 0.02 -0.08 -0.02 0.02 -0.08 0.00 0.00 0.00 97 1 -0.01 -0.21 0.23 0.00 -0.03 0.03 0.00 -0.01 0.01 98 1 -0.09 0.04 -0.18 -0.01 0.01 -0.03 -0.01 0.00 -0.01 99 1 -0.12 0.07 -0.16 -0.02 0.01 -0.02 -0.01 0.00 -0.01 100 1 -0.11 0.20 0.07 -0.01 0.03 0.01 -0.01 0.01 0.00 101 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 102 1 -0.01 -0.11 -0.09 0.00 -0.01 -0.01 0.00 -0.01 0.00 103 1 0.00 0.18 0.12 0.00 0.02 0.01 0.00 -0.04 -0.02 104 1 0.03 0.01 -0.09 0.00 0.00 -0.01 -0.01 0.00 0.02 105 1 0.01 -0.06 -0.15 0.00 -0.01 -0.01 0.00 0.01 0.03 106 1 0.20 -0.08 0.01 0.02 -0.01 0.00 -0.04 0.02 0.00 107 1 -0.08 0.06 -0.09 -0.01 0.01 -0.01 0.02 -0.02 0.02 108 1 -0.05 0.09 -0.07 0.00 0.01 -0.01 0.01 -0.02 0.02 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 ?A ?A ?A Frequencies -- 1169.0367 1176.1251 1184.9227 Red. masses -- 1.9251 1.6860 1.2946 Frc consts -- 1.5501 1.3741 1.0710 IR Inten -- 44.4221 0.1703 3.7218 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 7 -0.04 -0.01 0.01 -0.04 0.01 0.01 0.00 0.00 0.00 6 7 -0.05 -0.01 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.03 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 10 6 0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 14 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.12 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.07 -0.01 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 30 6 0.06 0.05 -0.02 -0.03 -0.03 0.01 0.00 0.00 0.00 31 6 -0.01 0.02 0.07 0.00 0.01 0.07 0.00 0.00 0.00 32 6 -0.02 -0.02 -0.06 -0.01 -0.02 -0.06 0.00 0.00 0.00 33 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.02 0.06 0.02 0.02 0.06 0.00 0.00 0.00 35 6 -0.03 -0.02 -0.06 -0.03 -0.02 -0.06 0.00 0.00 0.00 36 6 -0.02 0.03 0.02 -0.02 0.04 0.02 0.00 0.00 0.00 37 6 -0.03 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 38 6 0.01 -0.02 0.08 -0.01 0.01 -0.06 0.00 0.00 0.00 39 6 -0.03 0.00 -0.07 0.02 -0.01 0.06 0.00 0.00 0.00 40 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 0.00 0.08 -0.02 0.00 -0.06 0.00 0.00 0.00 42 6 -0.02 -0.02 -0.07 0.01 0.02 0.06 0.00 0.00 0.00 43 6 -0.02 -0.01 0.02 0.02 0.01 -0.02 0.00 0.00 0.00 44 6 -0.04 0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 45 6 0.00 -0.03 -0.03 0.00 -0.04 -0.03 0.00 0.00 0.00 46 6 0.02 -0.01 -0.04 0.02 -0.02 -0.04 0.00 0.00 0.00 47 6 0.02 -0.01 0.03 0.02 -0.01 0.03 0.00 0.00 0.00 48 6 0.03 0.02 0.02 0.03 0.02 0.02 0.00 0.00 0.00 49 6 0.02 0.02 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 50 6 0.04 -0.01 0.03 -0.03 0.01 -0.03 0.00 0.00 0.00 51 6 -0.01 0.02 -0.03 0.01 -0.02 0.03 0.00 0.00 0.00 52 6 0.02 0.00 -0.05 -0.01 0.00 0.04 0.00 0.00 0.00 53 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 55 1 -0.12 -0.02 0.05 0.01 -0.03 0.00 0.00 0.00 0.00 56 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 -0.02 0.02 57 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 -0.30 0.31 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 -0.01 -0.44 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.26 -0.12 61 1 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 62 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 63 1 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 64 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 65 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 67 1 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.01 0.00 68 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 70 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.02 71 1 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.02 0.03 72 1 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 73 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 74 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 75 1 0.10 -0.10 -0.16 0.16 -0.14 -0.20 0.00 0.00 0.00 76 1 0.00 -0.02 -0.03 -0.02 -0.01 -0.02 0.00 0.00 0.00 77 1 0.18 0.02 0.13 0.27 0.01 0.15 0.00 0.00 0.00 78 1 -0.02 0.08 0.16 -0.02 0.10 0.17 0.00 0.00 0.00 79 1 -0.07 -0.02 -0.09 -0.08 -0.02 -0.11 0.00 0.00 0.00 80 1 0.07 0.12 -0.23 -0.09 -0.14 0.24 0.00 0.00 0.00 81 1 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 82 1 0.18 0.07 0.12 -0.20 -0.10 -0.11 0.00 0.00 0.00 83 1 0.01 -0.03 0.16 -0.01 0.03 -0.14 0.00 0.00 0.00 84 1 -0.10 -0.03 -0.14 0.09 0.03 0.13 0.00 0.00 0.00 85 1 0.04 0.16 -0.11 0.04 0.16 -0.12 0.00 0.00 0.00 86 1 -0.06 -0.02 0.11 -0.06 -0.03 0.12 0.00 0.00 0.00 87 1 -0.02 -0.02 0.11 -0.02 -0.03 0.13 0.00 0.00 0.00 88 1 -0.20 -0.13 -0.07 -0.20 -0.13 -0.07 0.00 0.00 0.00 89 1 0.01 0.05 0.10 0.01 0.05 0.09 0.00 0.00 0.00 90 1 0.03 0.11 0.08 0.02 0.10 0.08 0.00 0.00 0.00 91 1 -0.01 0.17 0.02 -0.01 0.18 0.02 0.00 0.00 0.00 92 1 -0.03 -0.03 -0.06 -0.03 -0.04 -0.07 0.00 0.00 0.00 93 1 -0.05 -0.09 -0.04 -0.06 -0.09 -0.05 0.00 0.00 0.00 94 1 -0.06 -0.11 0.13 -0.06 -0.11 0.14 0.00 0.00 0.00 95 1 -0.03 0.05 -0.10 -0.03 0.05 -0.10 0.00 0.00 0.00 96 1 -0.02 -0.01 -0.08 -0.03 -0.01 -0.08 0.00 0.00 0.00 97 1 -0.01 -0.14 0.15 0.01 0.12 -0.13 0.00 0.00 0.00 98 1 -0.04 -0.01 -0.07 0.03 0.01 0.05 0.00 0.00 0.00 99 1 -0.06 0.04 -0.09 0.05 -0.03 0.07 0.00 0.00 0.00 100 1 -0.08 0.18 0.05 0.07 -0.16 -0.04 0.00 0.00 0.00 101 1 -0.03 -0.11 -0.07 0.03 0.10 0.06 0.00 0.00 0.00 102 1 -0.01 -0.08 -0.09 0.01 0.07 0.08 0.00 0.00 0.00 103 1 0.02 -0.18 -0.12 -0.02 0.15 0.10 0.00 0.00 0.00 104 1 -0.03 0.02 0.11 0.02 -0.02 -0.09 0.00 0.00 0.00 105 1 0.02 0.01 0.10 -0.01 -0.01 -0.08 0.00 0.00 0.00 106 1 -0.22 0.11 -0.01 0.17 -0.09 0.01 0.00 0.00 0.00 107 1 0.05 -0.04 0.09 -0.04 0.03 -0.08 0.00 0.00 0.00 108 1 0.10 -0.11 0.08 -0.08 0.09 -0.07 0.00 0.00 0.00 109 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 110 1 -0.01 -0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 111 1 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 112 1 -0.03 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 113 1 -0.02 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 114 1 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 175 176 177 ?A ?A ?A Frequencies -- 1185.2276 1207.7466 1209.1625 Red. masses -- 2.9981 1.9940 2.0554 Frc consts -- 2.4814 1.7137 1.7706 IR Inten -- 71.8335 11.0959 3.6463 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.14 0.12 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 11 8 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.24 -0.17 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.10 -0.01 -0.03 -0.03 0.01 0.00 -0.01 0.00 0.00 19 8 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.06 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 6 -0.10 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 30 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.02 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.20 -0.09 38 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.01 0.00 0.00 39 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 40 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 41 6 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 42 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 43 6 0.00 0.00 0.00 -0.12 0.16 0.05 0.02 -0.02 -0.01 44 6 0.00 0.00 0.00 -0.03 0.09 -0.03 -0.02 0.05 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.10 0.03 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.07 0.05 49 6 0.00 0.00 0.00 -0.02 -0.05 0.02 -0.01 -0.02 0.01 50 6 -0.01 0.00 0.00 0.05 -0.03 0.00 0.03 -0.02 0.00 51 6 0.00 0.00 0.00 0.01 -0.12 0.01 0.00 0.02 0.00 52 6 0.00 0.00 0.00 0.10 -0.01 -0.04 -0.02 0.00 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.09 0.02 -0.03 56 1 0.47 -0.19 0.21 0.00 0.01 -0.01 0.00 0.00 -0.01 57 1 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 58 1 -0.14 0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.12 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.06 -0.11 -0.02 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 62 1 0.12 0.10 -0.04 0.04 0.03 -0.02 0.01 0.00 0.00 63 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 64 1 0.01 -0.03 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 65 1 -0.03 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 -0.02 -0.03 0.13 0.00 -0.01 0.02 0.00 0.00 0.01 67 1 0.04 0.08 0.00 0.00 0.01 0.00 0.00 0.01 0.00 68 1 0.08 0.05 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 69 1 -0.02 -0.11 -0.43 0.00 0.00 0.01 0.00 0.00 0.00 70 1 0.25 -0.01 0.16 -0.01 0.00 0.00 0.00 0.00 0.00 71 1 0.17 -0.15 0.23 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.02 -0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 77 1 0.01 0.00 0.01 -0.01 0.00 0.00 0.03 -0.05 0.02 78 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.05 0.09 0.01 79 1 0.00 0.00 0.00 0.01 0.01 0.00 0.07 0.44 -0.18 80 1 0.00 0.02 -0.02 -0.02 -0.08 0.07 0.02 0.03 -0.03 81 1 -0.01 0.00 -0.02 0.02 0.00 -0.02 0.00 -0.01 0.01 82 1 0.02 0.02 0.02 -0.07 -0.06 -0.03 0.04 0.02 0.00 83 1 0.00 0.00 0.01 -0.28 0.34 0.03 0.05 -0.05 -0.01 84 1 0.01 -0.01 0.01 -0.07 0.22 -0.08 -0.06 0.10 -0.08 85 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.05 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.07 88 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.02 0.00 89 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.03 -0.04 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.04 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.28 -0.19 93 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.11 -0.28 -0.14 94 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.14 -0.16 95 1 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.12 0.26 96 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.12 0.34 97 1 0.00 0.00 0.01 -0.01 0.08 -0.07 -0.01 0.03 -0.02 98 1 0.00 0.01 0.00 0.04 -0.04 0.13 0.02 -0.02 0.05 99 1 0.00 0.01 -0.01 0.06 -0.07 0.14 0.02 -0.04 0.07 100 1 0.01 -0.01 -0.01 -0.05 0.10 0.03 -0.04 0.07 0.02 101 1 0.01 0.00 0.00 -0.03 -0.09 -0.06 -0.02 -0.05 -0.03 102 1 0.00 0.03 0.01 0.02 -0.18 -0.10 0.01 -0.11 -0.06 103 1 0.00 -0.01 0.00 -0.05 0.22 0.15 0.01 -0.03 -0.02 104 1 0.00 0.00 0.00 0.05 -0.13 -0.30 -0.01 0.02 0.05 105 1 0.00 0.00 0.00 -0.01 -0.15 -0.32 0.00 0.02 0.05 106 1 -0.01 0.01 0.00 -0.16 0.09 0.00 0.03 -0.02 0.00 107 1 0.00 0.00 0.01 0.22 -0.15 0.15 -0.04 0.03 -0.03 108 1 0.01 -0.01 0.00 0.17 -0.16 0.12 -0.02 0.03 -0.02 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 112 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 113 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 114 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 178 179 180 ?A ?A ?A Frequencies -- 1210.0596 1215.1082 1217.4774 Red. masses -- 1.9746 2.1279 2.0445 Frc consts -- 1.7035 1.8511 1.7855 IR Inten -- 3.0237 21.8210 32.3831 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 7 0.01 0.01 0.00 0.04 0.03 -0.02 -0.03 -0.02 0.01 6 7 0.02 0.00 -0.01 0.04 -0.01 -0.01 -0.04 0.00 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 -0.02 -0.05 0.02 0.01 0.03 -0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.02 0.01 0.00 -0.04 0.03 0.00 0.04 -0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.02 0.00 0.00 -0.11 0.01 0.00 0.06 -0.01 -0.04 30 6 -0.03 -0.02 0.03 -0.07 -0.05 0.02 0.06 0.04 -0.02 31 6 0.00 -0.01 0.00 -0.01 -0.05 -0.02 0.01 -0.01 0.06 32 6 0.01 0.00 0.00 0.04 0.00 0.00 -0.05 0.03 0.03 33 6 -0.01 0.00 0.00 -0.04 0.01 0.00 0.05 -0.02 -0.02 34 6 0.01 0.00 0.00 0.05 -0.01 0.00 -0.04 0.00 -0.01 35 6 0.00 0.02 0.00 0.01 0.02 0.03 -0.02 -0.01 -0.04 36 6 0.00 0.01 0.00 0.07 0.15 -0.02 0.12 0.13 -0.02 37 6 -0.01 -0.07 0.03 -0.01 -0.04 0.02 0.03 -0.02 0.00 38 6 -0.02 0.01 0.01 -0.01 -0.01 -0.03 0.01 0.00 0.03 39 6 0.01 0.00 0.01 0.03 0.03 -0.03 -0.02 -0.03 0.02 40 6 0.00 0.00 0.00 -0.03 -0.03 0.02 0.03 0.03 -0.01 41 6 -0.01 0.01 -0.02 0.04 0.03 0.00 -0.03 -0.02 0.00 42 6 0.03 -0.03 0.00 0.01 0.00 0.03 -0.01 0.00 -0.02 43 6 0.06 -0.06 -0.03 -0.04 0.01 0.02 0.02 0.00 -0.01 44 6 -0.06 0.17 -0.04 -0.01 -0.04 0.01 0.02 0.01 -0.01 45 6 0.00 -0.01 0.00 0.02 -0.09 0.01 0.00 -0.09 0.01 46 6 0.00 0.00 0.00 -0.07 -0.04 0.01 -0.10 -0.02 0.00 47 6 -0.02 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 48 6 0.03 0.02 -0.02 0.02 0.01 -0.01 0.00 0.01 0.00 49 6 -0.04 -0.08 0.04 0.01 0.02 -0.01 -0.01 0.00 0.00 50 6 0.10 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 51 6 -0.01 0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 52 6 -0.05 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 53 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 54 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 55 1 0.07 0.01 -0.03 0.26 0.06 -0.11 -0.17 -0.04 0.07 56 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.03 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.04 61 1 0.00 0.01 0.00 0.02 0.02 0.01 -0.01 -0.02 -0.01 62 1 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 67 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 68 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 69 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 75 1 0.04 -0.03 -0.03 0.14 -0.11 -0.07 -0.25 0.12 0.20 76 1 -0.01 0.00 -0.01 -0.05 0.00 -0.03 0.05 -0.04 -0.04 77 1 0.06 0.01 0.01 0.22 -0.02 0.06 -0.28 0.03 -0.09 78 1 0.01 0.03 0.03 0.17 0.34 0.09 0.24 0.24 -0.17 79 1 -0.04 -0.15 0.03 -0.06 -0.11 -0.04 0.11 0.01 0.17 80 1 -0.01 0.01 0.03 0.14 0.17 -0.21 -0.11 -0.14 0.16 81 1 0.01 0.00 0.01 -0.03 -0.04 0.03 0.02 0.03 -0.03 82 1 0.00 -0.04 -0.03 0.22 0.16 0.06 -0.17 -0.12 -0.04 83 1 0.13 -0.14 -0.08 -0.03 0.02 0.15 0.01 0.00 -0.12 84 1 -0.17 0.37 -0.22 -0.04 -0.12 -0.06 0.06 0.05 0.08 85 1 0.00 0.01 -0.01 0.01 0.14 -0.10 0.05 0.11 -0.07 86 1 -0.01 0.00 0.01 -0.09 -0.02 0.16 -0.08 -0.10 0.20 87 1 -0.01 -0.01 0.03 -0.10 -0.16 0.29 -0.05 -0.09 0.22 88 1 -0.01 0.00 0.00 0.04 0.08 -0.01 0.13 0.09 0.04 89 1 0.00 0.00 0.00 -0.05 -0.07 -0.11 -0.13 -0.17 -0.18 90 1 -0.01 0.00 0.00 -0.15 -0.15 -0.13 -0.10 -0.18 -0.14 91 1 0.00 -0.07 0.00 -0.01 -0.05 0.00 0.02 -0.04 -0.02 92 1 0.03 0.09 0.06 0.01 0.05 0.04 0.02 0.08 0.03 93 1 0.03 0.09 0.04 0.02 0.06 0.03 0.03 0.00 0.01 94 1 -0.03 -0.05 0.06 -0.02 -0.02 0.03 0.02 -0.01 -0.02 95 1 -0.02 0.04 -0.09 -0.01 0.02 -0.04 0.03 0.02 -0.03 96 1 -0.01 0.04 -0.11 0.00 0.03 -0.07 0.00 -0.03 0.03 97 1 -0.02 0.13 -0.09 -0.01 -0.05 0.05 0.01 0.02 -0.03 98 1 0.07 -0.06 0.21 -0.03 0.03 -0.07 0.02 -0.02 0.04 99 1 0.09 -0.13 0.24 -0.04 0.02 -0.05 0.02 0.00 0.01 100 1 -0.12 0.20 0.08 0.00 -0.02 0.00 0.01 -0.01 -0.01 101 1 -0.07 -0.17 -0.11 0.00 0.04 0.02 0.01 -0.01 0.00 102 1 0.03 -0.36 -0.21 0.00 0.03 0.03 0.00 0.02 0.00 103 1 0.03 -0.07 -0.05 -0.02 0.01 0.01 0.02 0.00 0.00 104 1 -0.01 0.07 0.13 0.00 -0.04 -0.04 0.00 0.03 0.03 105 1 0.01 0.05 0.12 -0.01 0.00 -0.02 0.01 -0.01 0.00 106 1 0.12 -0.05 0.00 -0.06 0.02 -0.01 0.04 -0.01 0.00 107 1 -0.13 0.09 -0.09 0.06 -0.05 0.04 -0.04 0.03 -0.02 108 1 -0.08 0.09 -0.07 0.02 -0.04 0.03 -0.01 0.02 -0.02 109 1 0.00 0.01 0.00 0.02 0.03 -0.02 -0.01 -0.02 0.01 110 1 0.00 0.00 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 111 1 0.00 0.01 0.00 0.02 0.03 -0.01 0.00 -0.02 0.01 112 1 0.01 -0.01 0.00 0.03 -0.02 -0.01 -0.03 0.02 0.01 113 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 0.01 0.01 114 1 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 181 182 183 ?A ?A ?A Frequencies -- 1220.8751 1229.6277 1230.9685 Red. masses -- 1.5027 2.7317 2.6033 Frc consts -- 1.3197 2.4335 2.3241 IR Inten -- 6.5853 94.2178 21.6250 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.02 0.02 -0.01 4 6 -0.05 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.06 0.01 0.01 6 7 0.00 0.00 0.00 -0.03 -0.01 0.01 0.06 0.03 -0.02 7 8 0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.04 -0.01 9 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 10 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.03 0.03 0.00 11 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.06 -0.04 0.00 0.03 -0.02 0.00 14 6 0.03 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.09 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.06 0.02 0.00 -0.03 0.01 0.00 18 6 0.00 0.00 0.00 0.25 -0.08 -0.04 0.13 -0.04 -0.02 19 8 0.00 0.00 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.03 0.01 0.00 0.02 0.00 0.00 21 6 0.00 0.00 0.00 -0.07 0.01 0.02 -0.04 0.01 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.15 -0.05 0.04 -0.07 -0.02 0.02 24 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 26 6 0.00 0.00 0.00 0.05 0.04 -0.01 0.02 0.02 0.00 27 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 28 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.04 0.01 0.01 0.09 -0.02 -0.02 30 6 0.01 0.00 0.00 0.05 0.04 -0.02 -0.08 -0.06 0.03 31 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.01 0.05 0.08 32 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.06 0.01 0.02 33 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.07 -0.02 -0.01 34 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.05 0.01 0.01 35 6 0.00 0.00 0.00 0.02 0.01 0.04 -0.03 -0.03 -0.08 36 6 0.01 0.01 0.00 -0.02 0.02 -0.01 0.05 -0.04 0.02 37 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.03 -0.01 -0.02 38 6 0.00 0.00 0.00 0.02 -0.01 0.05 -0.03 0.01 -0.09 39 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.04 0.04 -0.02 40 6 0.00 0.00 0.00 0.03 0.03 -0.01 -0.05 -0.05 0.02 41 6 0.00 0.00 0.00 -0.03 -0.03 0.00 0.04 0.04 -0.01 42 6 0.00 0.00 0.00 -0.02 0.00 -0.04 0.05 0.00 0.08 43 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.05 -0.01 0.01 44 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.04 0.00 0.03 45 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.02 46 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 47 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.02 48 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 49 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 50 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 51 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.01 52 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 53 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 54 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 55 1 -0.01 0.00 0.01 -0.06 0.01 0.02 0.03 -0.03 0.00 56 1 0.00 0.00 0.00 0.13 -0.06 0.08 0.07 -0.03 0.04 57 1 0.12 0.01 0.08 -0.03 0.00 0.00 0.02 0.00 -0.03 58 1 -0.43 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.44 0.06 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 60 1 0.57 -0.16 0.41 -0.01 0.00 -0.01 0.01 0.00 0.00 61 1 0.00 0.00 0.00 0.32 0.38 0.13 0.17 0.19 0.07 62 1 0.00 0.00 0.00 -0.31 -0.22 0.07 -0.17 -0.12 0.03 63 1 0.00 0.00 0.00 0.04 -0.04 0.05 0.02 -0.02 0.02 64 1 0.00 0.00 0.00 -0.02 0.06 -0.05 -0.01 0.03 -0.02 65 1 0.00 0.00 0.00 0.03 0.04 0.01 0.01 0.02 0.01 66 1 0.00 0.00 0.00 0.00 0.09 -0.23 0.00 0.04 -0.11 67 1 0.00 0.00 0.00 -0.07 -0.13 0.08 -0.03 -0.07 0.02 68 1 0.00 0.00 0.00 -0.14 -0.07 0.03 -0.07 -0.04 0.02 69 1 0.00 0.00 0.00 0.00 -0.02 -0.09 0.00 -0.01 -0.04 70 1 0.00 0.00 0.00 0.06 0.00 0.03 0.03 0.00 0.01 71 1 0.00 0.00 0.00 0.04 -0.03 0.06 0.02 -0.01 0.04 72 1 0.01 0.01 0.05 -0.01 0.00 -0.02 0.00 -0.01 -0.01 73 1 0.03 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 74 1 0.01 -0.01 -0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 75 1 -0.02 0.00 0.01 0.08 -0.05 -0.05 -0.19 0.12 0.12 76 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.07 -0.04 -0.03 77 1 -0.01 0.00 0.00 0.10 -0.01 0.03 -0.23 0.03 -0.06 78 1 0.02 0.01 -0.01 -0.01 0.06 0.09 0.04 -0.13 -0.19 79 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 0.05 0.18 80 1 -0.01 -0.01 0.01 -0.09 -0.15 0.15 0.14 0.16 -0.18 81 1 0.00 0.00 0.00 0.05 0.03 0.01 -0.05 -0.06 0.04 82 1 -0.02 -0.01 0.00 -0.18 -0.13 -0.05 0.20 0.13 0.03 83 1 0.00 0.00 -0.01 -0.04 0.07 -0.12 0.00 -0.04 0.22 84 1 0.01 0.01 0.01 0.07 0.07 0.09 -0.14 -0.07 -0.17 85 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.06 0.00 0.01 86 1 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.01 -0.09 0.06 87 1 0.00 -0.01 0.01 -0.03 -0.05 0.05 0.08 0.11 -0.09 88 1 0.01 0.01 0.00 -0.01 0.02 -0.02 0.02 -0.06 0.04 89 1 -0.01 -0.01 -0.01 0.04 0.04 0.01 -0.09 -0.10 -0.03 90 1 -0.01 -0.01 -0.01 -0.05 -0.02 -0.02 0.10 0.04 0.05 91 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.03 0.04 -0.02 92 1 0.00 0.00 0.00 -0.01 -0.06 -0.01 0.01 0.08 -0.01 93 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.07 -0.02 94 1 0.00 0.00 0.00 -0.01 0.04 -0.01 0.02 -0.04 0.00 95 1 0.00 0.00 0.00 -0.02 -0.03 0.06 0.03 0.03 -0.06 96 1 0.00 0.00 0.00 0.01 0.04 -0.02 -0.01 -0.06 0.05 97 1 0.00 0.00 0.00 0.02 0.01 -0.03 -0.04 0.03 0.02 98 1 0.00 0.00 0.00 0.02 -0.05 0.06 -0.02 0.08 -0.07 99 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.02 -0.05 0.07 100 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.03 -0.04 0.03 101 1 0.00 0.00 0.00 0.03 -0.05 -0.02 -0.05 0.07 0.04 102 1 0.00 0.00 0.00 -0.01 0.05 0.00 0.02 -0.12 -0.01 103 1 0.00 0.00 0.00 0.01 0.03 0.01 -0.06 0.03 0.03 104 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.09 -0.07 105 1 0.00 0.00 0.00 0.01 -0.04 -0.05 -0.04 0.06 0.03 106 1 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 -0.03 -0.01 107 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.09 -0.07 0.02 108 1 0.00 0.00 0.00 0.04 -0.01 0.01 -0.05 0.00 0.00 109 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 110 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.03 0.02 111 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.00 -0.01 114 1 0.00 0.00 0.00 -0.03 0.00 0.01 0.04 0.00 -0.02 184 185 186 ?A ?A ?A Frequencies -- 1244.4262 1247.4051 1252.2015 Red. masses -- 1.3100 1.3680 1.8882 Frc consts -- 1.1953 1.2542 1.7444 IR Inten -- 5.3286 1.6714 8.3009 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 5 7 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 6 7 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.04 -0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.06 -0.03 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 0.01 0.02 -0.01 0.00 0.00 0.05 0.00 -0.01 30 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.05 0.04 -0.02 31 6 0.00 -0.02 -0.04 0.00 0.01 0.01 0.01 -0.03 -0.05 32 6 0.04 -0.03 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 33 6 0.02 0.03 0.08 0.01 0.00 0.00 -0.03 0.00 0.00 34 6 -0.07 0.00 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 35 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 0.03 0.01 0.05 36 6 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.05 0.04 -0.04 37 6 0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.04 0.03 0.04 38 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.02 -0.09 39 6 0.00 0.00 0.00 0.02 0.03 -0.04 0.01 0.02 -0.03 40 6 0.00 0.00 0.00 0.04 0.01 0.08 -0.01 -0.02 0.05 41 6 0.00 0.00 0.00 -0.05 -0.04 -0.04 -0.02 -0.01 0.00 42 6 0.01 0.00 0.01 -0.04 -0.01 -0.05 0.04 0.01 0.04 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.02 44 6 -0.01 0.00 0.01 0.04 0.00 -0.05 -0.05 0.01 0.06 45 6 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.03 46 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.03 47 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.02 -0.01 -0.03 48 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 49 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.02 -0.02 -0.03 50 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.02 0.00 -0.04 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.02 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.03 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 54 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 55 1 -0.03 -0.01 0.01 0.11 0.02 -0.04 -0.35 -0.08 0.15 56 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 57 1 0.07 0.00 -0.01 0.01 0.00 0.00 -0.05 0.00 0.00 58 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 59 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 62 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 67 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 72 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 74 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 75 1 0.24 -0.15 -0.22 0.02 -0.01 -0.01 -0.07 0.03 0.05 76 1 0.18 0.26 0.72 0.02 0.01 0.04 -0.05 -0.02 -0.07 77 1 -0.38 0.02 -0.15 -0.03 0.00 -0.01 0.01 0.01 0.01 78 1 -0.02 0.07 0.08 0.01 -0.02 -0.02 -0.04 0.08 0.04 79 1 0.06 0.00 0.08 0.03 0.00 0.03 -0.09 0.01 -0.07 80 1 0.00 0.00 0.00 0.16 0.20 -0.27 0.06 0.08 -0.12 81 1 -0.01 0.00 -0.02 0.27 0.01 0.71 0.10 -0.02 0.35 82 1 0.01 0.01 0.00 -0.29 -0.17 -0.10 -0.20 -0.15 -0.06 83 1 0.00 -0.01 0.01 0.01 -0.01 0.04 -0.01 -0.09 0.14 84 1 -0.01 -0.01 -0.01 0.10 0.06 0.08 -0.09 -0.02 -0.02 85 1 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.07 -0.02 0.00 86 1 -0.01 0.05 -0.03 0.00 -0.03 0.02 0.00 0.11 -0.08 87 1 -0.04 -0.06 0.06 0.02 0.03 -0.02 -0.08 -0.12 0.09 88 1 -0.02 0.04 -0.03 0.00 -0.02 0.01 0.01 0.08 -0.03 89 1 0.06 0.06 0.01 -0.03 -0.03 -0.01 0.12 0.12 0.02 90 1 -0.07 -0.03 -0.03 0.03 0.02 0.02 -0.13 -0.06 -0.07 91 1 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.04 -0.04 0.04 92 1 0.01 0.05 0.00 0.01 0.04 0.00 -0.02 -0.15 0.00 93 1 0.01 -0.03 -0.01 0.01 -0.03 -0.01 -0.03 0.11 0.03 94 1 0.01 -0.03 0.01 0.01 -0.02 0.00 -0.02 0.07 -0.01 95 1 0.02 0.02 -0.04 0.01 0.01 -0.03 -0.05 -0.05 0.11 96 1 -0.01 -0.03 0.02 -0.01 -0.03 0.02 0.02 0.10 -0.08 97 1 0.00 0.01 0.00 0.05 -0.03 -0.03 -0.04 0.07 0.01 98 1 0.00 0.01 -0.01 0.03 -0.11 0.10 -0.03 0.14 -0.11 99 1 0.00 -0.01 0.01 0.03 0.06 -0.08 -0.02 -0.08 0.13 100 1 0.00 -0.01 0.00 0.02 0.06 -0.03 -0.03 -0.08 0.04 101 1 -0.01 0.01 0.01 0.05 -0.10 -0.05 -0.07 0.13 0.06 102 1 0.00 -0.02 0.00 -0.03 0.12 0.00 0.04 -0.17 -0.01 103 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 0.03 104 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.13 -0.09 105 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.07 0.14 0.11 106 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.09 -0.03 107 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.14 -0.12 -0.01 108 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.15 0.04 -0.03 109 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 110 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 111 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 112 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.04 0.03 0.01 113 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 0.01 114 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 187 188 189 ?A ?A ?A Frequencies -- 1260.4238 1265.1481 1279.7060 Red. masses -- 3.5313 2.4971 1.8395 Frc consts -- 3.3053 2.3549 1.7748 IR Inten -- 446.9948 17.4130 9.1954 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.20 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.38 -0.02 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 5 7 -0.02 0.00 0.00 -0.08 -0.02 0.02 -0.01 0.01 0.00 6 7 0.02 0.00 0.00 0.07 0.03 -0.02 0.01 0.01 0.00 7 8 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.00 0.05 0.08 -0.03 -0.01 0.00 0.00 9 6 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 10 6 -0.02 0.01 0.00 -0.08 0.03 0.01 0.00 0.00 0.00 11 8 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.08 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.04 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 29 6 0.03 -0.01 -0.02 0.14 -0.01 -0.02 0.01 0.00 0.00 30 6 -0.03 -0.02 0.01 -0.08 -0.07 0.04 -0.05 -0.01 -0.09 31 6 0.02 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 32 6 -0.01 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 33 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 34 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 35 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 36 6 -0.02 0.01 -0.01 -0.07 0.04 -0.08 -0.01 0.00 -0.01 37 6 0.00 0.00 0.01 -0.05 0.04 0.06 0.00 0.00 0.00 38 6 0.00 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.00 0.02 39 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.03 40 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 41 6 0.01 0.01 -0.01 0.02 0.02 -0.02 0.01 0.01 0.01 42 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.00 -0.01 0.01 43 6 0.02 0.01 0.01 0.04 0.03 0.02 0.11 0.06 0.08 44 6 0.02 0.00 -0.02 0.05 -0.01 -0.07 -0.04 0.02 0.11 45 6 0.01 0.00 0.00 0.05 -0.02 0.04 0.01 0.00 0.01 46 6 0.01 -0.01 0.00 0.03 -0.04 0.05 0.01 0.00 0.01 47 6 0.00 0.00 0.00 0.03 -0.01 -0.04 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 0.00 0.00 49 6 -0.01 0.01 0.01 -0.03 0.02 0.04 0.04 -0.02 -0.06 50 6 -0.01 0.00 0.01 -0.02 -0.01 0.05 0.03 0.01 -0.06 51 6 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.08 -0.03 -0.04 52 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.05 -0.05 -0.05 53 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 54 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 55 1 0.05 0.00 -0.02 -0.03 -0.03 0.02 0.02 0.00 -0.01 56 1 -0.05 0.00 0.00 0.04 0.00 -0.01 0.02 0.00 -0.01 57 1 -0.69 -0.06 -0.18 0.11 0.01 0.02 0.00 0.00 0.00 58 1 -0.23 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 59 1 -0.23 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 60 1 -0.04 0.03 -0.07 0.01 -0.01 0.01 0.00 0.00 0.00 61 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.01 62 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 63 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 69 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 72 1 -0.05 -0.04 -0.17 0.01 0.01 0.04 0.00 0.00 0.00 73 1 -0.09 0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 74 1 0.01 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 75 1 0.02 0.02 -0.03 -0.20 0.09 0.12 -0.02 0.01 0.02 76 1 0.05 0.06 0.15 -0.03 -0.03 -0.08 0.00 0.00 -0.01 77 1 -0.15 0.01 -0.06 -0.09 0.03 0.00 0.00 0.00 0.00 78 1 -0.02 0.02 0.02 -0.07 0.05 -0.07 -0.01 0.00 -0.02 79 1 0.01 0.01 0.02 -0.06 0.04 0.04 0.00 0.00 0.00 80 1 0.01 0.01 -0.01 0.04 0.04 -0.02 0.12 0.14 -0.15 81 1 -0.01 0.00 -0.03 -0.03 0.00 -0.09 0.07 0.01 0.16 82 1 0.06 0.05 0.01 0.18 0.14 0.03 -0.19 -0.14 -0.06 83 1 0.01 0.02 -0.01 0.03 0.04 0.00 0.11 0.08 0.12 84 1 0.02 0.01 -0.02 0.04 0.01 -0.09 0.01 0.00 0.21 85 1 -0.02 0.01 -0.01 -0.10 -0.03 0.01 -0.02 -0.01 0.00 86 1 0.00 0.03 -0.02 0.01 0.16 -0.14 0.00 0.02 -0.02 87 1 -0.02 -0.03 0.03 -0.11 -0.18 0.12 -0.01 -0.02 0.01 88 1 -0.02 0.00 -0.02 0.01 0.11 -0.05 0.00 0.01 -0.01 89 1 0.04 0.05 0.02 0.19 0.20 0.04 0.03 0.03 0.01 90 1 -0.03 0.00 -0.01 -0.18 -0.09 -0.10 -0.02 -0.01 -0.01 91 1 0.00 -0.01 0.00 -0.06 -0.04 0.06 0.00 0.00 0.00 92 1 0.00 -0.01 0.00 -0.03 -0.22 0.00 0.00 0.01 0.00 93 1 0.01 0.01 0.00 -0.04 0.15 0.04 0.00 0.00 0.00 94 1 0.00 0.01 -0.01 -0.04 0.09 0.00 0.00 0.00 0.00 95 1 0.00 -0.01 0.01 -0.07 -0.07 0.15 0.00 0.00 -0.01 96 1 0.00 0.01 0.00 0.04 0.16 -0.13 0.00 -0.01 0.00 97 1 0.02 -0.02 -0.01 0.05 -0.07 -0.02 -0.06 0.10 0.01 98 1 0.01 -0.05 0.05 0.04 -0.17 0.15 -0.04 0.22 -0.18 99 1 0.01 0.03 -0.04 0.03 0.08 -0.13 -0.03 -0.11 0.17 100 1 0.01 0.03 -0.01 0.03 0.10 -0.04 -0.02 -0.14 0.04 101 1 0.02 -0.05 -0.02 0.08 -0.14 -0.07 -0.08 0.18 0.09 102 1 -0.01 0.06 0.00 -0.04 0.18 0.00 0.06 -0.21 0.01 103 1 0.02 0.00 0.00 0.06 -0.01 -0.01 0.15 -0.07 -0.07 104 1 0.00 0.03 0.02 0.01 0.09 0.06 0.02 0.21 0.17 105 1 0.02 -0.04 -0.03 0.05 -0.10 -0.08 0.13 -0.26 -0.17 106 1 0.00 0.02 0.01 0.01 0.06 0.02 -0.04 0.16 0.05 107 1 -0.04 0.03 0.00 -0.11 0.09 0.00 -0.26 0.20 0.03 108 1 0.04 -0.01 0.01 0.11 -0.03 0.02 0.27 -0.08 0.06 109 1 0.00 0.00 0.00 -0.02 -0.04 0.02 0.00 0.01 0.00 110 1 -0.01 -0.01 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 111 1 0.00 0.00 0.00 -0.02 -0.04 0.01 0.00 0.01 0.00 112 1 0.01 -0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 -0.01 113 1 0.01 0.00 0.00 0.04 -0.01 -0.02 0.01 0.00 0.00 114 1 0.01 0.00 0.00 0.04 -0.01 -0.01 -0.01 0.01 -0.01 190 191 192 ?A ?A ?A Frequencies -- 1280.7699 1293.5290 1294.7690 Red. masses -- 1.8272 2.8275 2.0139 Frc consts -- 1.7659 2.7874 1.9892 IR Inten -- 7.1400 130.4536 130.2853 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 4 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 7 0.01 -0.01 0.01 -0.02 0.02 0.00 -0.05 0.06 0.00 6 7 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.08 0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.03 -0.03 0.02 9 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 10 6 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.07 0.01 0.02 11 8 -0.01 0.00 0.00 0.08 -0.02 0.00 0.04 -0.01 0.00 12 6 0.01 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.02 0.03 -0.02 -0.01 0.02 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.04 0.01 0.01 -0.02 -0.01 18 6 0.00 0.00 0.00 0.07 -0.03 0.00 -0.03 0.02 0.00 19 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 -0.08 0.07 0.03 0.04 -0.04 -0.02 21 6 0.01 0.00 0.00 0.25 -0.08 -0.03 -0.13 0.04 0.01 22 6 0.00 0.00 0.00 -0.10 -0.05 -0.03 0.05 0.03 0.02 23 6 0.00 0.00 0.00 -0.07 -0.05 0.00 0.03 0.02 0.00 24 8 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.00 25 6 0.00 0.00 0.00 0.02 0.01 0.04 -0.01 -0.01 -0.02 26 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 27 6 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.02 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.02 -0.03 -0.08 0.02 0.00 0.01 0.04 -0.01 0.00 30 6 -0.01 0.00 0.00 0.03 0.01 0.03 0.04 0.03 0.01 31 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 32 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 33 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 34 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 35 6 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.04 36 6 0.07 -0.02 0.10 -0.01 0.00 -0.01 -0.02 0.00 -0.02 37 6 -0.07 0.06 0.12 -0.01 0.01 0.01 -0.02 0.01 0.04 38 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.03 39 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 40 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.00 41 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.01 42 6 0.00 0.00 0.00 -0.01 0.01 -0.05 -0.02 0.00 -0.05 43 6 0.01 0.01 0.01 0.00 0.00 -0.01 -0.03 -0.02 -0.03 44 6 0.00 0.00 0.01 -0.02 0.00 0.03 -0.02 0.01 0.04 45 6 -0.05 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.01 46 6 -0.04 0.03 -0.06 0.01 0.00 0.01 0.01 -0.01 0.01 47 6 0.05 -0.02 -0.07 0.01 0.00 -0.01 0.02 0.00 -0.02 48 6 0.04 -0.05 -0.06 0.01 -0.01 -0.01 0.02 -0.01 -0.02 49 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.03 -0.01 -0.02 50 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 -0.02 51 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 53 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 54 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 55 1 -0.05 -0.01 0.01 0.27 0.07 -0.11 0.61 0.15 -0.25 56 1 -0.02 0.00 0.01 0.45 -0.01 -0.25 0.18 0.01 -0.19 57 1 -0.01 0.00 0.02 0.06 0.00 -0.06 0.03 0.00 -0.02 58 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.02 -0.01 -0.01 -0.27 0.14 -0.16 0.15 -0.06 0.09 62 1 0.01 0.01 0.01 0.23 0.32 0.23 -0.11 -0.16 -0.13 63 1 0.00 0.00 0.00 -0.08 0.07 -0.09 0.05 -0.04 0.05 64 1 0.00 0.00 0.00 0.04 -0.06 -0.04 -0.02 0.03 0.02 65 1 0.00 0.00 0.00 -0.06 -0.09 0.00 0.03 0.05 0.00 66 1 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 0.01 67 1 0.00 0.00 0.00 -0.04 -0.04 0.05 0.02 0.02 -0.03 68 1 0.00 0.00 0.00 -0.05 -0.03 0.01 0.01 0.02 -0.01 69 1 0.00 0.01 0.01 -0.02 -0.05 -0.05 -0.01 -0.03 -0.01 70 1 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 0.01 0.03 71 1 0.00 0.01 0.01 -0.01 -0.04 -0.08 -0.01 -0.02 -0.06 72 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 73 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 74 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.01 75 1 0.18 -0.09 -0.13 -0.03 0.02 0.02 -0.05 0.02 0.02 76 1 0.04 0.06 0.15 0.00 -0.01 -0.02 0.01 -0.01 -0.01 77 1 -0.19 0.02 -0.05 0.02 0.00 0.01 -0.01 0.00 0.01 78 1 0.08 0.01 0.16 -0.01 -0.01 -0.05 -0.02 -0.03 -0.09 79 1 -0.04 0.11 0.18 0.02 0.03 0.07 0.03 0.05 0.13 80 1 0.01 0.01 -0.01 -0.04 -0.02 0.03 -0.04 -0.07 0.04 81 1 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 0.01 -0.02 82 1 -0.01 -0.01 0.00 0.03 0.02 0.02 0.00 0.00 0.02 83 1 0.01 0.01 0.01 -0.01 0.01 -0.03 -0.06 0.00 -0.14 84 1 0.00 0.00 0.01 0.03 0.01 0.14 0.05 0.03 0.19 85 1 0.12 0.06 -0.03 -0.01 0.00 0.00 -0.03 -0.01 0.00 86 1 -0.02 -0.16 0.16 0.00 0.02 -0.02 0.01 0.04 -0.04 87 1 0.10 0.17 -0.08 -0.01 -0.02 0.00 -0.02 -0.04 0.02 88 1 -0.03 -0.12 0.04 0.00 0.01 0.00 0.00 0.02 -0.01 89 1 -0.20 -0.20 -0.04 0.02 0.02 0.01 0.05 0.05 0.01 90 1 0.17 0.08 0.09 -0.02 -0.01 -0.01 -0.04 -0.01 -0.02 91 1 -0.09 -0.11 0.09 -0.01 0.00 0.01 -0.03 -0.02 0.03 92 1 -0.03 -0.35 0.02 0.00 -0.04 0.00 -0.01 -0.11 0.01 93 1 -0.05 0.26 0.08 -0.01 0.03 0.01 -0.02 0.08 0.02 94 1 -0.05 0.17 -0.03 -0.01 0.01 0.01 -0.02 0.04 0.01 95 1 -0.10 -0.12 0.24 -0.02 -0.01 0.02 -0.04 -0.03 0.06 96 1 0.07 0.26 -0.20 0.01 0.03 -0.03 0.02 0.08 -0.08 97 1 0.00 0.01 0.00 -0.02 0.01 0.04 -0.03 0.02 0.04 98 1 0.00 0.01 -0.01 -0.02 0.08 -0.08 -0.02 0.10 -0.10 99 1 0.00 0.00 0.01 -0.03 -0.03 0.05 -0.03 -0.05 0.07 100 1 0.00 -0.01 0.00 -0.02 -0.03 0.02 -0.02 -0.04 0.02 101 1 0.00 0.01 0.00 -0.03 0.06 0.03 -0.04 0.08 0.04 102 1 0.00 -0.01 0.00 0.02 -0.08 0.00 0.03 -0.10 0.00 103 1 0.01 0.00 0.00 -0.01 0.02 0.01 -0.04 0.01 0.01 104 1 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.07 -0.05 105 1 0.01 -0.02 -0.02 0.00 0.01 0.00 -0.04 0.09 0.06 106 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.05 -0.02 107 1 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.09 -0.07 -0.01 108 1 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.09 0.02 -0.02 109 1 0.01 -0.01 0.00 0.00 0.03 -0.01 0.00 0.06 -0.02 110 1 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.02 0.01 -0.01 111 1 -0.01 -0.02 0.01 0.00 0.03 -0.01 0.01 0.06 -0.02 112 1 0.01 -0.01 0.00 0.03 -0.03 -0.01 0.06 -0.06 -0.02 113 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 114 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 193 194 195 ?A ?A ?A Frequencies -- 1296.7245 1302.2210 1307.7145 Red. masses -- 2.0100 3.3181 3.4733 Frc consts -- 1.9913 3.3152 3.4996 IR Inten -- 220.1863 22.8751 1.3903 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 7 -0.03 0.03 0.00 0.02 -0.08 0.02 0.00 0.04 -0.02 6 7 0.00 -0.04 0.01 0.03 -0.03 -0.01 -0.04 0.05 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.02 0.01 0.14 0.09 -0.07 -0.10 -0.07 0.05 9 6 0.02 0.01 -0.01 -0.01 0.04 0.00 0.01 -0.04 0.01 10 6 -0.03 0.00 0.01 -0.14 0.00 0.04 0.14 -0.01 -0.05 11 8 -0.11 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.01 15 8 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 21 6 0.07 -0.02 -0.01 -0.04 0.01 0.00 -0.04 0.01 0.00 22 6 -0.03 -0.02 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 23 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 24 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 26 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 27 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 29 6 0.03 0.00 0.01 -0.03 0.00 -0.05 0.04 0.05 0.17 30 6 0.02 0.02 0.01 0.06 0.00 0.19 0.06 -0.01 0.13 31 6 0.01 0.01 0.02 0.02 -0.01 -0.02 -0.08 -0.01 -0.06 32 6 -0.01 0.00 -0.01 0.00 0.01 0.02 0.06 -0.04 -0.07 33 6 0.01 0.00 0.00 -0.02 0.00 -0.02 0.03 0.03 0.08 34 6 -0.01 0.00 0.00 0.03 0.00 0.01 -0.09 0.00 -0.05 35 6 -0.01 -0.01 -0.03 0.01 0.02 0.06 0.03 -0.05 -0.11 36 6 -0.02 0.01 -0.03 0.02 0.01 0.03 0.02 -0.01 0.00 37 6 -0.01 0.01 0.02 0.02 -0.01 -0.04 -0.04 0.01 0.02 38 6 0.00 -0.01 0.01 -0.09 -0.05 -0.05 -0.08 -0.03 -0.10 39 6 0.00 0.00 -0.01 0.04 0.06 -0.08 0.04 0.05 -0.06 40 6 0.01 0.01 0.01 0.04 0.01 0.09 0.01 -0.01 0.08 41 6 -0.02 -0.01 0.00 -0.08 -0.06 -0.04 -0.06 -0.04 -0.03 42 6 -0.01 0.00 -0.04 -0.01 0.04 -0.14 0.04 0.04 -0.05 43 6 -0.01 0.00 -0.01 0.03 0.04 -0.01 0.05 0.04 0.02 44 6 -0.02 0.01 0.03 -0.04 0.00 0.05 -0.01 -0.01 -0.02 45 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 46 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.02 0.00 47 6 0.01 0.00 -0.01 -0.02 0.01 0.02 0.03 -0.01 -0.01 48 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.04 -0.01 -0.01 49 6 0.02 -0.01 -0.02 0.05 0.00 -0.03 0.01 0.01 0.01 50 6 0.01 0.00 -0.02 0.03 0.01 -0.03 0.00 0.00 0.01 51 6 0.01 0.00 0.00 -0.02 -0.02 0.01 -0.04 -0.03 0.00 52 6 0.01 0.01 0.01 -0.02 -0.02 0.01 -0.03 -0.03 0.00 53 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.03 0.01 -0.02 54 6 0.01 0.00 0.00 0.04 0.01 -0.02 -0.04 -0.01 0.01 55 1 0.33 0.08 -0.13 -0.23 0.01 0.08 -0.05 -0.06 0.05 56 1 -0.56 -0.03 0.50 -0.01 0.00 0.01 -0.03 0.00 0.00 57 1 -0.07 0.00 0.04 -0.01 0.00 0.03 0.02 0.00 -0.08 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 59 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 61 1 -0.09 0.00 -0.05 0.05 -0.02 0.03 0.04 -0.02 0.02 62 1 0.07 0.10 0.07 0.02 0.01 -0.08 0.03 0.02 -0.06 63 1 -0.04 0.02 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.02 64 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 65 1 -0.01 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 0.00 66 1 0.01 0.00 0.00 -0.02 0.03 0.02 -0.02 0.02 0.02 67 1 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 68 1 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.03 0.00 -0.01 69 1 0.04 0.08 0.04 0.00 0.00 0.01 0.00 0.00 0.00 70 1 0.03 -0.02 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 71 1 0.03 0.06 0.15 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.03 73 1 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 74 1 -0.01 0.01 0.03 0.00 0.01 0.00 -0.01 -0.02 0.01 75 1 -0.04 0.01 0.02 0.07 -0.03 -0.04 -0.22 0.13 0.17 76 1 0.01 0.00 0.00 -0.01 0.02 0.03 -0.02 -0.05 -0.13 77 1 0.00 0.00 0.01 -0.09 0.01 -0.04 0.32 -0.03 0.10 78 1 -0.03 -0.03 -0.09 0.01 0.03 0.10 0.05 0.06 0.09 79 1 0.03 0.03 0.10 -0.05 -0.06 -0.19 0.04 0.06 0.20 80 1 -0.03 -0.02 0.03 -0.11 -0.17 0.17 -0.09 -0.15 0.15 81 1 0.00 0.01 -0.01 -0.04 0.01 -0.13 -0.05 -0.02 -0.09 82 1 0.01 0.00 0.01 0.27 0.21 0.08 0.16 0.12 0.04 83 1 -0.03 0.01 -0.06 0.06 0.01 0.08 0.13 -0.02 0.25 84 1 0.03 0.01 0.13 0.08 0.02 0.30 -0.02 -0.04 -0.04 85 1 -0.03 -0.02 0.01 0.03 0.02 -0.01 0.01 -0.02 0.02 86 1 0.00 0.05 -0.04 -0.01 -0.03 0.04 0.01 -0.04 0.02 87 1 -0.03 -0.05 0.03 0.02 0.04 -0.01 0.02 0.03 -0.03 88 1 0.00 0.03 -0.02 -0.01 -0.03 0.00 0.08 0.02 0.05 89 1 0.06 0.06 0.02 -0.04 -0.04 -0.01 -0.06 -0.07 -0.05 90 1 -0.05 -0.02 -0.02 0.03 0.02 0.02 0.04 -0.02 0.00 91 1 -0.01 0.00 0.02 0.03 0.00 -0.04 -0.04 0.06 0.05 92 1 0.00 -0.05 -0.01 0.01 0.12 0.00 -0.02 -0.13 -0.02 93 1 -0.02 0.04 0.01 0.03 -0.09 -0.03 -0.05 0.07 0.02 94 1 -0.01 0.02 0.01 0.03 -0.03 -0.03 -0.05 0.00 0.07 95 1 -0.02 -0.02 0.03 0.05 0.03 -0.07 -0.06 -0.02 0.04 96 1 0.01 0.04 -0.04 -0.02 -0.09 0.09 0.02 0.09 -0.12 97 1 -0.02 0.01 0.03 -0.05 -0.03 0.12 0.00 -0.05 0.05 98 1 -0.02 0.08 -0.07 -0.05 0.15 -0.17 -0.01 -0.02 -0.01 99 1 -0.02 -0.04 0.05 -0.06 -0.05 0.07 -0.02 0.02 -0.04 100 1 -0.01 -0.03 0.02 -0.04 -0.02 0.04 -0.01 0.03 0.01 101 1 -0.03 0.05 0.03 -0.07 0.09 0.04 -0.01 -0.02 -0.01 102 1 0.02 -0.07 0.00 0.04 -0.15 -0.02 -0.01 0.02 -0.01 103 1 -0.02 0.01 0.01 0.03 0.07 0.04 0.06 0.04 0.03 104 1 0.00 -0.02 -0.02 0.02 0.06 -0.01 0.02 0.10 0.04 105 1 -0.01 0.03 0.02 0.02 -0.07 -0.09 0.05 -0.13 -0.12 106 1 0.00 -0.02 -0.01 0.09 0.00 0.03 0.08 0.03 0.04 107 1 0.03 -0.02 0.00 -0.10 0.07 -0.03 -0.15 0.11 -0.02 108 1 -0.03 0.01 -0.01 0.06 0.02 -0.01 0.12 0.00 0.00 109 1 0.00 0.04 -0.01 -0.02 -0.15 0.04 0.01 0.09 -0.02 110 1 0.01 0.01 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 111 1 0.00 0.04 -0.01 -0.02 -0.14 0.06 0.02 0.10 -0.05 112 1 0.03 -0.03 -0.01 0.13 -0.09 -0.02 -0.12 0.11 0.04 113 1 0.00 -0.01 0.00 0.00 -0.05 -0.01 -0.01 0.06 0.02 114 1 0.01 0.00 0.00 0.02 -0.02 0.02 -0.02 0.01 -0.03 196 197 198 ?A ?A ?A Frequencies -- 1310.6326 1328.9023 1335.6273 Red. masses -- 3.5176 2.2654 2.4071 Frc consts -- 3.5601 2.3571 2.5300 IR Inten -- 1.5785 32.0122 45.5514 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 -0.07 0.01 0.03 -0.01 -0.01 -0.08 0.06 0.01 6 7 0.04 -0.04 0.00 0.03 0.09 -0.02 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.12 0.08 -0.06 -0.04 -0.01 0.02 -0.08 -0.03 0.03 9 6 0.00 0.04 -0.01 0.00 -0.04 0.01 0.01 -0.04 0.01 10 6 -0.15 0.00 0.05 0.09 0.01 -0.03 0.07 0.02 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 6 0.05 0.08 0.17 -0.03 0.00 0.01 0.13 -0.04 -0.05 30 6 -0.05 0.00 -0.08 -0.10 -0.09 0.04 -0.02 -0.02 0.01 31 6 -0.10 -0.05 -0.12 -0.01 0.02 0.03 0.04 -0.06 -0.11 32 6 0.08 -0.05 -0.07 0.00 0.00 0.01 -0.01 0.00 -0.02 33 6 0.00 0.04 0.10 0.02 0.00 -0.01 -0.07 0.02 0.01 34 6 -0.10 0.00 -0.05 0.00 0.00 -0.01 0.01 0.01 0.04 35 6 0.08 -0.04 -0.06 -0.03 0.00 -0.02 0.14 0.02 0.10 36 6 0.05 -0.01 0.04 -0.01 0.00 -0.02 0.01 0.00 0.07 37 6 -0.03 0.00 -0.03 0.00 0.00 0.01 -0.03 -0.01 -0.05 38 6 0.05 0.01 0.08 -0.04 -0.08 0.14 -0.03 -0.03 0.04 39 6 -0.02 -0.04 0.04 0.02 0.01 0.03 0.01 0.01 0.01 40 6 0.00 0.01 -0.05 0.05 0.04 -0.01 0.01 0.01 0.00 41 6 0.04 0.02 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 42 6 -0.04 -0.03 0.01 -0.08 -0.03 -0.09 0.00 0.01 -0.02 43 6 -0.03 -0.03 -0.02 -0.02 0.00 -0.08 0.00 0.01 -0.03 44 6 0.01 0.01 0.03 -0.01 0.02 0.04 -0.01 0.00 0.00 45 6 -0.03 0.01 -0.02 0.01 0.00 0.01 -0.02 0.01 -0.02 46 6 -0.05 0.03 -0.02 0.01 0.00 0.01 -0.02 0.02 -0.03 47 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.03 48 6 0.02 0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 0.02 49 6 0.00 -0.01 -0.01 0.03 0.00 -0.03 0.01 0.00 0.00 50 6 0.00 0.00 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 51 6 0.03 0.02 0.00 0.03 0.01 0.02 0.01 0.00 0.01 52 6 0.03 0.03 0.00 0.02 0.02 0.03 0.00 0.00 0.01 53 6 -0.04 -0.01 0.01 0.01 0.00 -0.01 0.03 0.00 -0.01 54 6 0.04 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 55 1 -0.08 0.04 0.02 -0.36 -0.12 0.16 0.24 0.00 -0.09 56 1 -0.04 0.00 0.05 0.01 0.00 0.01 0.03 -0.01 0.07 57 1 0.02 0.00 -0.07 0.00 0.00 -0.02 -0.02 0.01 0.09 58 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 60 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 62 1 -0.03 -0.02 0.03 -0.01 -0.02 -0.04 0.02 0.02 -0.01 63 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 67 1 0.00 0.01 0.01 -0.01 0.01 0.03 0.00 -0.01 0.00 68 1 0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 69 1 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.00 70 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 71 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.02 72 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.02 0.02 73 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 74 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 75 1 -0.26 0.16 0.21 0.05 -0.02 -0.03 -0.16 0.07 0.10 76 1 -0.06 -0.05 -0.14 0.02 0.00 0.01 -0.09 0.01 -0.05 77 1 0.27 -0.02 0.08 0.09 -0.01 0.02 -0.44 0.05 -0.11 78 1 0.09 0.13 0.30 -0.01 -0.03 -0.09 0.04 0.12 0.33 79 1 -0.03 -0.02 -0.02 0.05 0.03 0.10 -0.20 -0.15 -0.41 80 1 0.07 0.11 -0.11 0.18 0.22 -0.22 0.07 0.09 -0.09 81 1 0.04 0.02 0.06 0.03 0.05 -0.09 -0.01 0.01 -0.07 82 1 -0.07 -0.05 -0.02 0.18 0.14 0.03 -0.01 0.00 0.00 83 1 -0.10 0.02 -0.20 -0.11 0.07 -0.41 -0.02 0.02 -0.11 84 1 0.03 0.04 0.09 0.15 0.05 0.37 0.02 -0.01 0.05 85 1 0.05 -0.01 0.02 -0.01 0.00 0.00 0.05 0.03 -0.01 86 1 0.00 -0.10 0.08 0.00 0.02 -0.02 -0.01 -0.05 0.07 87 1 0.05 0.10 -0.05 -0.01 -0.02 0.01 0.04 0.08 -0.02 88 1 0.09 0.00 0.07 0.00 0.01 -0.01 0.00 -0.05 0.03 89 1 -0.15 -0.16 -0.08 0.03 0.03 0.01 -0.11 -0.10 -0.01 90 1 0.10 0.00 0.02 -0.02 -0.01 -0.01 0.08 0.05 0.05 91 1 -0.01 0.09 0.01 -0.01 0.00 0.01 0.03 0.02 -0.03 92 1 -0.01 -0.01 -0.03 0.00 -0.03 0.00 0.00 0.10 -0.02 93 1 -0.03 -0.03 -0.02 0.00 0.02 0.01 0.01 -0.09 -0.03 94 1 -0.03 -0.05 0.07 0.00 0.01 0.00 0.01 -0.05 0.01 95 1 -0.03 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.04 -0.08 96 1 -0.01 0.00 -0.04 0.01 0.02 -0.02 -0.03 -0.08 0.05 97 1 -0.01 0.04 -0.02 -0.03 0.00 0.05 0.00 -0.01 0.02 98 1 0.00 0.04 -0.02 -0.02 0.11 -0.10 -0.01 0.01 -0.02 99 1 0.01 -0.03 0.04 -0.03 -0.05 0.07 -0.01 0.00 0.00 100 1 0.00 -0.03 0.00 -0.01 -0.04 0.02 0.00 0.00 0.01 101 1 -0.01 0.04 0.02 -0.03 0.05 0.02 -0.01 0.01 0.00 102 1 0.01 -0.04 0.01 0.03 -0.08 0.00 0.00 -0.01 0.00 103 1 -0.05 -0.03 -0.02 -0.05 0.03 0.03 -0.01 0.02 0.02 104 1 -0.02 -0.08 -0.03 0.00 -0.06 -0.07 0.00 -0.01 -0.03 105 1 -0.04 0.10 0.08 -0.05 0.09 0.03 -0.01 0.02 -0.01 106 1 -0.05 -0.03 -0.03 0.03 -0.07 -0.02 0.03 -0.03 0.00 107 1 0.11 -0.08 0.01 0.09 -0.07 -0.04 0.01 -0.01 -0.02 108 1 -0.09 0.00 0.00 -0.11 0.05 -0.04 -0.03 0.02 -0.02 109 1 -0.03 -0.13 0.04 0.01 0.02 0.00 0.00 0.09 0.00 110 1 -0.03 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 111 1 -0.02 -0.12 0.05 0.01 0.02 -0.01 -0.02 0.08 -0.05 112 1 0.13 -0.11 -0.04 -0.09 0.08 0.03 -0.07 0.05 0.02 113 1 0.01 -0.06 -0.02 0.00 0.04 0.01 0.01 0.04 0.01 114 1 0.03 -0.01 0.03 -0.01 0.01 -0.02 0.00 0.01 -0.03 199 200 201 ?A ?A ?A Frequencies -- 1339.1965 1343.6237 1345.7808 Red. masses -- 1.9047 1.9576 1.4743 Frc consts -- 2.0126 2.0822 1.5732 IR Inten -- 5.3947 8.4287 90.7856 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 5 7 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 7 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 -0.02 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.02 0.04 13 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.04 -0.12 14 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.07 0.03 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 29 6 -0.01 0.01 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 30 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.01 0.17 -0.06 -0.06 0.02 0.00 0.00 32 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 33 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 -0.01 34 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 35 6 -0.02 0.00 -0.01 -0.15 0.03 0.02 -0.02 0.00 0.00 36 6 0.00 0.00 -0.01 -0.05 0.03 0.08 0.00 0.00 0.01 37 6 0.00 0.00 0.01 0.07 0.00 0.04 0.01 0.00 0.01 38 6 -0.10 -0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.14 0.10 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 43 6 0.03 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.05 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 49 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.04 0.03 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 56 1 -0.02 0.01 -0.04 -0.03 0.01 -0.11 0.37 -0.12 0.82 57 1 0.00 0.00 -0.01 -0.05 0.00 0.07 0.11 0.00 -0.10 58 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 61 1 0.02 -0.01 0.01 0.00 0.01 0.00 -0.03 -0.05 -0.02 62 1 0.07 0.06 -0.07 0.00 0.00 0.01 -0.02 -0.03 -0.03 63 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 64 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 66 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 67 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 68 1 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 69 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.09 0.10 0.00 70 1 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 -0.01 -0.24 71 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.05 0.11 0.09 72 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 -0.01 73 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 74 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.03 -0.02 75 1 0.00 0.00 0.00 -0.44 0.21 0.30 -0.03 0.02 0.02 76 1 0.01 0.00 0.02 0.08 0.15 0.38 0.01 0.01 0.04 77 1 0.06 -0.01 0.01 0.43 -0.05 0.11 0.07 -0.01 0.02 78 1 -0.01 -0.01 -0.02 -0.08 0.05 0.25 -0.01 0.00 0.02 79 1 0.02 0.02 0.04 0.11 0.03 0.10 0.01 0.01 0.01 80 1 0.23 0.27 -0.29 -0.01 -0.01 0.01 0.00 0.00 0.00 81 1 -0.13 -0.01 -0.35 0.00 0.00 0.01 0.00 0.00 -0.01 82 1 -0.44 -0.33 -0.09 0.02 0.01 0.00 -0.01 -0.01 0.00 83 1 0.01 0.06 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 84 1 -0.14 -0.18 -0.24 0.01 0.01 0.01 -0.01 0.01 -0.01 85 1 -0.01 0.00 0.00 0.03 0.06 -0.05 0.00 0.00 0.00 86 1 0.00 0.01 0.00 -0.03 0.00 0.06 0.00 0.00 0.01 87 1 0.00 -0.01 0.00 0.01 0.03 0.04 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.09 -0.09 -0.03 -0.01 -0.01 0.00 89 1 0.01 0.01 0.00 -0.02 0.02 0.08 0.00 0.00 0.01 90 1 -0.01 0.00 0.00 0.03 0.09 0.07 0.00 0.01 0.01 91 1 0.00 0.00 0.00 0.01 -0.09 -0.03 0.00 -0.02 0.00 92 1 0.00 -0.01 0.00 0.03 0.05 0.05 0.00 0.00 0.01 93 1 0.00 0.01 0.00 0.05 0.03 0.03 0.01 0.01 0.00 94 1 0.00 0.01 0.00 0.03 0.05 -0.09 0.00 0.01 -0.01 95 1 0.00 0.00 0.01 0.05 -0.02 0.04 0.01 0.00 0.01 96 1 0.00 0.01 0.00 0.02 -0.01 0.08 0.00 0.00 0.01 97 1 0.02 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 98 1 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 99 1 -0.04 0.03 -0.08 0.00 0.00 0.00 -0.01 0.00 -0.01 100 1 -0.02 0.06 0.01 0.00 0.00 0.00 0.00 0.01 0.00 101 1 -0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 102 1 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.02 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 105 1 -0.01 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.10 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 107 1 -0.04 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 108 1 -0.02 0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 111 1 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 112 1 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 202 203 204 ?A ?A ?A Frequencies -- 1360.3529 1378.7173 1390.0751 Red. masses -- 1.4703 1.2522 1.4391 Frc consts -- 1.6031 1.4024 1.6384 IR Inten -- 1.2623 22.7463 11.4622 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 13 6 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.00 -0.11 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 18 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 20 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 -0.02 -0.01 21 6 0.02 -0.03 0.03 0.00 0.00 0.00 -0.05 0.02 0.00 22 6 -0.16 0.03 -0.06 0.00 0.00 0.00 0.04 0.04 0.01 23 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.10 -0.06 0.06 24 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 0.08 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 -0.01 27 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 31 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 56 1 -0.02 0.00 0.03 0.26 -0.03 0.07 0.04 0.00 -0.01 57 1 0.01 0.00 -0.03 -0.21 0.06 0.87 -0.01 0.00 -0.03 58 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 61 1 0.71 -0.25 0.50 0.01 -0.04 0.01 -0.12 -0.47 -0.02 62 1 0.07 0.08 0.01 0.00 0.00 -0.01 0.48 0.48 -0.40 63 1 -0.16 -0.04 0.10 0.00 0.00 0.00 0.07 -0.04 0.06 64 1 0.05 -0.08 0.19 0.00 0.00 0.01 -0.02 -0.02 0.07 65 1 -0.15 0.03 -0.15 0.00 0.01 0.00 0.06 0.03 0.01 66 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.05 0.11 -0.01 67 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.13 0.09 68 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.18 -0.03 -0.09 69 1 0.01 0.01 -0.01 -0.01 0.00 0.05 -0.01 0.00 0.01 70 1 0.01 0.00 -0.01 -0.04 -0.01 0.01 -0.01 0.00 0.01 71 1 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.06 0.15 0.05 0.00 -0.01 0.00 73 1 0.00 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.06 0.18 0.10 0.00 -0.01 0.00 75 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.03 0.02 0.06 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 81 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 0.06 82 1 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.01 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 84 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.02 85 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 93 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 95 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 205 206 207 ?A ?A ?A Frequencies -- 1396.5003 1397.7448 1404.9053 Red. masses -- 1.4598 1.5307 1.4926 Frc consts -- 1.6774 1.7620 1.7357 IR Inten -- 46.8832 3.2648 4.4456 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.04 -0.02 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 12 6 -0.09 0.02 0.03 0.11 -0.02 -0.03 0.00 0.00 0.00 13 6 0.08 0.00 -0.02 -0.10 0.00 0.02 0.00 0.00 0.00 14 6 -0.02 0.00 -0.03 0.03 0.00 0.04 0.00 0.00 0.00 15 8 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.04 -0.03 -0.02 0.04 -0.03 -0.02 0.00 0.00 0.00 18 6 -0.07 -0.01 0.02 -0.06 0.00 0.02 0.00 0.00 0.00 19 8 0.01 0.03 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 20 8 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 21 6 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.05 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 23 6 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 24 8 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 25 6 -0.01 0.02 0.01 0.00 0.02 0.02 0.00 0.00 0.00 26 6 0.02 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 27 6 -0.02 0.00 0.03 0.02 -0.01 -0.05 0.00 0.00 0.01 28 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 44 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.18 0.04 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 -0.03 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.43 0.03 0.00 0.51 -0.04 0.07 -0.02 0.00 -0.01 57 1 0.15 0.03 0.20 -0.20 -0.03 -0.22 -0.01 0.00 0.00 58 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 60 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 61 1 0.14 0.67 0.00 0.16 0.58 0.01 0.00 -0.01 0.00 62 1 0.23 0.22 -0.18 0.16 0.14 -0.17 -0.02 -0.02 0.01 63 1 -0.02 0.02 0.02 -0.02 0.03 -0.02 0.00 0.00 0.00 64 1 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 65 1 0.01 -0.11 0.04 -0.01 -0.07 0.02 0.00 0.00 0.00 66 1 -0.02 0.03 0.00 -0.05 0.05 -0.05 0.00 0.00 0.00 67 1 -0.01 -0.04 0.03 0.03 0.01 0.00 0.00 0.00 0.00 68 1 -0.06 0.00 -0.05 -0.03 0.02 -0.05 0.01 0.00 0.00 69 1 0.06 0.02 -0.17 -0.07 0.00 0.23 0.00 -0.02 -0.04 70 1 0.07 0.03 -0.11 -0.10 -0.04 0.15 -0.01 0.01 -0.03 71 1 -0.05 -0.06 -0.07 0.07 0.09 0.11 -0.01 -0.02 -0.03 72 1 -0.03 0.05 -0.02 0.04 -0.05 0.04 0.00 0.00 0.00 73 1 -0.03 -0.01 -0.04 0.04 0.01 0.06 0.00 0.00 0.00 74 1 0.03 0.02 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 75 1 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 79 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.04 -0.05 81 1 0.01 0.00 0.03 0.01 0.00 0.02 0.00 0.01 -0.03 82 1 0.03 0.02 0.01 0.02 0.01 0.01 0.03 0.04 0.01 83 1 0.01 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.01 0.04 84 1 0.00 0.00 -0.01 -0.01 0.03 -0.02 -0.15 0.84 -0.09 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.05 0.02 -0.12 98 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.09 0.05 99 1 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.12 -0.19 100 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.11 0.07 0.10 101 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.12 0.19 0.08 102 1 0.00 0.00 0.01 0.00 0.00 0.00 0.05 -0.16 -0.02 103 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 104 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 105 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 109 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 208 209 210 ?A ?A ?A Frequencies -- 1422.0473 1427.2579 1428.3355 Red. masses -- 1.2961 1.6372 1.2603 Frc consts -- 1.5442 1.9650 1.5149 IR Inten -- 3.3528 40.5476 19.0821 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.05 -0.09 0.08 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 27 6 -0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 28 6 0.02 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.01 29 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.04 -0.04 0.02 -0.01 -0.01 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 37 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.01 -0.01 39 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 -0.01 40 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 -0.01 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.05 0.05 -0.01 0.01 0.01 0.00 43 6 0.00 0.00 0.00 0.08 -0.13 0.07 0.02 -0.04 0.02 44 6 0.00 0.00 0.01 -0.05 -0.04 -0.05 -0.01 -0.01 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.01 0.00 0.00 52 6 0.00 0.00 0.00 0.02 0.06 -0.03 0.01 0.02 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 56 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 57 1 0.55 0.05 0.11 0.03 0.00 0.00 0.01 0.00 0.01 58 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.01 -0.01 62 1 0.00 -0.01 0.00 0.02 0.02 -0.01 0.05 0.03 -0.10 63 1 0.01 0.00 0.00 0.11 -0.06 0.17 -0.31 0.16 -0.49 64 1 0.00 -0.01 0.00 0.01 -0.17 0.09 -0.03 0.48 -0.25 65 1 0.00 0.00 0.00 0.09 -0.14 0.05 -0.25 0.39 -0.13 66 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.04 67 1 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.03 -0.01 0.06 68 1 0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 -0.06 0.05 69 1 -0.09 0.10 0.34 0.00 0.00 0.01 0.00 -0.01 -0.02 70 1 0.04 -0.08 0.31 0.00 0.00 0.01 -0.01 0.01 -0.02 71 1 0.18 0.08 0.28 0.00 0.01 0.00 -0.01 -0.01 -0.02 72 1 -0.14 -0.08 -0.30 -0.01 0.00 -0.01 -0.01 -0.03 -0.04 73 1 -0.07 0.00 -0.29 -0.01 0.00 -0.01 0.01 0.00 -0.04 74 1 0.12 -0.15 -0.19 0.01 -0.01 -0.01 0.02 -0.02 -0.03 75 1 0.00 -0.02 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 78 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.00 79 1 -0.02 -0.02 -0.04 0.01 0.00 0.04 0.00 0.00 0.01 80 1 0.01 0.01 -0.01 -0.08 -0.08 0.09 -0.02 -0.02 0.02 81 1 0.00 0.00 0.00 -0.04 -0.03 -0.01 -0.01 -0.01 0.00 82 1 0.01 0.01 0.00 -0.13 -0.09 -0.03 -0.02 -0.02 0.00 83 1 0.01 -0.01 0.00 -0.50 0.52 -0.17 -0.14 0.15 -0.05 84 1 -0.02 0.03 -0.03 0.05 0.09 0.17 0.00 0.01 0.02 85 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 87 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 91 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 93 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 94 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 95 1 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 97 1 0.00 0.01 -0.01 0.01 -0.06 0.06 0.00 -0.01 0.01 98 1 0.00 0.01 0.01 -0.03 -0.02 -0.06 -0.01 0.00 -0.01 99 1 0.01 0.01 -0.01 -0.05 0.01 -0.04 -0.01 0.00 -0.01 100 1 0.00 0.00 0.00 -0.03 0.06 0.03 -0.01 0.01 0.01 101 1 0.00 0.01 0.01 -0.05 -0.01 -0.02 -0.01 0.00 0.00 102 1 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.01 -0.01 103 1 0.00 0.00 0.00 0.06 -0.01 -0.03 0.02 0.00 -0.01 104 1 0.00 0.00 0.00 -0.02 0.09 0.16 0.00 0.03 0.04 105 1 0.00 0.00 0.00 0.05 -0.06 0.06 0.01 -0.02 0.02 106 1 0.01 0.00 0.00 -0.20 0.04 -0.05 -0.05 0.01 -0.01 107 1 0.00 0.00 0.00 0.14 -0.08 0.07 0.04 -0.02 0.02 108 1 0.00 0.00 0.00 -0.15 -0.02 0.03 -0.04 -0.01 0.01 109 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 -0.04 0.05 -0.01 -0.01 0.01 0.00 113 1 0.00 0.00 0.00 -0.04 0.02 0.04 -0.01 0.01 0.01 114 1 0.00 0.00 0.00 -0.06 0.01 -0.01 -0.02 0.00 0.00 211 212 213 ?A ?A ?A Frequencies -- 1431.7008 1432.8663 1435.1269 Red. masses -- 1.3609 1.7090 1.7473 Frc consts -- 1.6435 2.0672 2.1203 IR Inten -- 37.9317 55.8048 61.0292 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 6 7 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 8 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.04 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.03 -0.01 -0.09 -0.01 0.00 -0.02 0.00 0.00 0.02 28 6 0.00 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.02 0.03 29 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 0.02 0.01 30 6 0.01 0.01 0.00 -0.03 -0.03 0.02 0.01 0.01 0.00 31 6 0.01 0.00 0.00 0.02 0.00 0.00 0.07 -0.02 -0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 33 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.01 34 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.03 35 6 0.01 0.00 0.00 0.02 0.00 0.00 0.06 -0.01 0.01 36 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.09 0.04 37 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.10 -0.03 -0.11 38 6 -0.01 -0.01 0.00 0.05 0.04 -0.01 -0.01 -0.01 0.00 39 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 40 6 0.01 0.00 0.01 -0.04 -0.02 -0.02 0.01 0.00 0.00 41 6 -0.01 -0.01 -0.01 0.04 0.02 0.02 -0.01 -0.01 0.00 42 6 -0.01 -0.01 -0.01 0.03 0.03 0.03 -0.01 -0.01 -0.01 43 6 0.02 -0.01 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 44 6 0.02 0.00 0.03 -0.10 -0.05 -0.13 0.02 0.01 0.03 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 46 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.04 -0.01 47 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.03 48 6 0.01 0.00 0.00 0.01 0.00 0.01 0.04 0.00 0.02 49 6 -0.01 0.00 0.00 0.05 0.02 0.02 -0.01 0.00 0.00 50 6 -0.01 0.00 -0.01 0.04 0.01 0.03 -0.01 0.00 -0.01 51 6 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 52 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 54 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 55 1 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.02 0.00 0.01 56 1 -0.17 0.01 0.02 -0.05 0.00 0.00 0.04 0.00 0.00 57 1 -0.08 -0.01 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 58 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 59 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 60 1 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 61 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.01 0.03 0.03 -0.01 -0.01 -0.02 -0.01 63 1 -0.02 0.01 -0.03 -0.02 0.01 -0.03 0.01 0.00 0.01 64 1 0.00 0.03 -0.02 0.00 0.03 -0.01 0.00 -0.01 0.01 65 1 -0.02 0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 66 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 67 1 -0.02 -0.01 0.03 -0.01 0.00 0.01 0.01 0.01 -0.01 68 1 0.00 -0.03 0.03 0.00 -0.01 0.01 0.01 0.01 -0.01 69 1 -0.08 0.16 0.35 -0.01 0.05 0.09 0.01 -0.02 -0.06 70 1 0.12 -0.10 0.34 0.03 -0.03 0.11 -0.02 0.02 -0.06 71 1 0.20 0.07 0.31 0.05 0.03 0.08 -0.04 -0.02 -0.06 72 1 0.12 0.21 0.31 0.02 0.05 0.06 -0.04 -0.10 -0.12 73 1 -0.06 -0.01 0.36 -0.02 0.00 0.08 0.04 0.01 -0.14 74 1 -0.15 0.17 0.27 -0.03 0.03 0.06 0.06 -0.07 -0.12 75 1 -0.02 0.02 0.02 -0.03 0.02 0.02 -0.15 0.07 0.10 76 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 77 1 -0.04 0.00 -0.01 -0.05 0.01 -0.01 -0.22 0.02 -0.06 78 1 -0.05 -0.07 -0.01 -0.06 -0.08 -0.02 -0.29 -0.39 -0.04 79 1 0.04 0.05 0.07 0.04 0.04 0.09 0.18 0.15 0.47 80 1 0.01 0.01 -0.01 -0.05 -0.06 0.06 0.01 0.01 -0.01 81 1 0.01 0.01 0.00 -0.04 -0.02 -0.01 0.01 0.01 0.00 82 1 0.03 0.03 0.01 -0.16 -0.12 -0.04 0.03 0.02 0.01 83 1 -0.07 0.09 0.00 0.28 -0.37 -0.02 0.01 0.00 -0.01 84 1 -0.06 0.00 -0.14 0.23 0.14 0.57 -0.05 -0.02 -0.12 85 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.04 0.02 86 1 0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.03 -0.07 0.12 87 1 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.04 0.04 88 1 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.10 -0.04 -0.07 89 1 0.01 0.02 0.01 0.01 0.02 0.02 0.07 0.07 0.07 90 1 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 -0.01 91 1 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.15 0.03 92 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.04 -0.06 -0.11 93 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.11 -0.01 -0.03 94 1 0.00 -0.02 0.02 -0.01 -0.02 0.02 -0.04 -0.09 0.12 95 1 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.09 0.02 -0.05 96 1 -0.01 -0.01 -0.02 -0.01 0.00 -0.03 -0.03 0.00 -0.13 97 1 0.00 0.04 -0.04 0.02 -0.13 0.15 0.00 0.03 -0.03 98 1 0.01 0.02 0.03 -0.05 -0.04 -0.12 0.01 0.01 0.02 99 1 0.02 0.01 -0.01 -0.11 0.00 -0.02 0.02 0.00 0.00 100 1 0.01 -0.03 -0.01 -0.05 0.14 0.05 0.01 -0.02 -0.01 101 1 0.02 0.02 0.01 -0.09 -0.06 -0.05 0.02 0.01 0.01 102 1 0.01 0.01 0.03 -0.02 -0.07 -0.12 0.00 0.01 0.02 103 1 0.01 0.01 0.01 -0.04 -0.05 -0.03 0.00 0.00 0.00 104 1 0.00 0.02 0.02 -0.01 -0.09 -0.06 0.00 0.00 0.00 105 1 0.01 -0.02 -0.01 -0.02 0.06 0.03 0.00 0.00 0.00 106 1 -0.02 0.00 -0.01 0.07 0.01 0.02 0.00 0.00 0.00 107 1 0.01 -0.01 0.00 -0.05 0.03 0.01 -0.01 0.01 0.00 108 1 -0.02 0.01 0.00 0.10 -0.03 0.02 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 110 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.01 111 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 112 1 0.01 -0.02 0.00 -0.02 0.03 0.01 0.08 -0.09 0.01 113 1 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.07 -0.07 -0.07 114 1 0.02 0.00 0.00 -0.04 0.00 0.00 0.11 -0.02 0.03 214 215 216 ?A ?A ?A Frequencies -- 1438.9567 1440.1858 1440.6631 Red. masses -- 1.3398 1.3690 1.4168 Frc consts -- 1.6344 1.6730 1.7326 IR Inten -- 8.7646 16.1866 14.1448 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.00 5 7 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.01 0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.02 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.10 0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.04 28 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.04 -0.03 -0.06 29 6 -0.01 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 -0.01 30 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 31 6 0.02 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 34 6 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 35 6 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 36 6 -0.07 -0.06 0.04 -0.06 -0.04 0.04 0.02 0.03 0.00 37 6 -0.03 -0.03 -0.02 -0.04 -0.04 -0.04 0.00 -0.04 0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 44 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 45 6 0.04 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 46 6 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.00 47 6 0.02 0.00 0.00 0.03 0.00 0.01 0.01 0.00 -0.01 48 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.03 -0.04 0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 54 6 -0.08 0.04 0.01 0.10 -0.05 -0.02 0.01 -0.01 0.00 55 1 -0.05 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 56 1 0.03 0.00 0.00 -0.01 0.00 0.00 0.15 -0.01 -0.03 57 1 0.12 0.01 0.00 0.00 0.00 -0.01 0.59 0.04 -0.01 58 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.10 0.02 -0.01 59 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.10 -0.02 -0.03 60 1 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.09 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.03 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 65 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 66 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.06 67 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 0.02 -0.03 68 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.04 69 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.02 -0.10 -0.16 70 1 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.09 0.05 -0.16 71 1 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.09 -0.03 -0.15 72 1 0.01 0.05 0.02 -0.01 -0.02 -0.02 0.05 0.27 0.18 73 1 -0.04 0.00 0.05 0.01 0.00 -0.03 -0.23 0.00 0.29 74 1 -0.02 0.01 0.04 0.01 -0.02 -0.02 -0.13 0.08 0.25 75 1 -0.02 0.01 0.01 -0.04 0.03 0.03 -0.01 -0.01 0.01 76 1 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 77 1 -0.04 0.01 -0.01 -0.07 0.01 -0.02 0.00 0.01 0.00 78 1 0.30 0.39 -0.22 0.22 0.28 -0.18 -0.10 -0.13 0.03 79 1 0.07 0.16 0.07 0.11 0.22 0.16 0.02 0.19 -0.10 80 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.00 83 1 -0.01 0.01 -0.04 0.02 -0.02 0.03 0.00 0.00 0.00 84 1 0.01 0.01 0.02 -0.02 -0.01 -0.05 -0.01 -0.02 -0.02 85 1 -0.02 0.09 -0.08 -0.02 0.07 -0.06 0.01 -0.02 0.02 86 1 -0.01 0.12 -0.09 -0.01 0.09 -0.06 0.00 -0.03 0.03 87 1 -0.01 -0.06 0.04 -0.01 -0.05 0.04 0.00 0.02 0.00 88 1 0.04 -0.02 0.04 0.03 -0.02 0.03 -0.03 0.00 -0.02 89 1 -0.06 -0.04 0.02 -0.04 -0.02 0.02 0.02 0.02 0.01 90 1 0.09 0.06 0.06 0.06 0.05 0.05 -0.03 -0.01 -0.01 91 1 -0.01 0.05 0.02 -0.01 0.08 0.03 -0.02 0.02 0.02 92 1 -0.01 -0.03 -0.02 -0.01 -0.04 -0.04 0.01 -0.02 0.01 93 1 -0.03 0.03 0.00 -0.05 0.03 0.00 -0.01 0.05 0.01 94 1 0.00 -0.03 0.01 0.00 -0.04 0.03 0.02 0.00 -0.03 95 1 -0.01 0.02 -0.04 -0.02 0.02 -0.05 0.02 0.02 -0.04 96 1 -0.02 -0.03 -0.02 -0.02 -0.03 -0.04 -0.01 -0.03 0.02 97 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 98 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 99 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 100 1 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 101 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 102 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 103 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 104 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 105 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 106 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 108 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 109 1 0.07 0.13 -0.17 0.05 0.05 -0.11 -0.01 -0.02 0.03 110 1 0.16 0.08 -0.07 0.09 0.05 -0.04 -0.03 -0.01 0.01 111 1 0.14 0.18 0.02 0.10 0.09 0.03 -0.03 -0.03 -0.01 112 1 0.22 -0.26 0.04 -0.27 0.31 -0.05 -0.04 0.05 -0.01 113 1 0.25 -0.18 -0.21 -0.31 0.21 0.26 -0.05 0.03 0.04 114 1 0.36 -0.07 0.06 -0.44 0.09 -0.07 -0.07 0.01 -0.01 217 218 219 ?A ?A ?A Frequencies -- 1442.9855 1448.3861 1448.4598 Red. masses -- 1.4002 1.2912 1.2423 Frc consts -- 1.7178 1.5960 1.5356 IR Inten -- 3.8165 10.7461 4.8728 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 26 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.01 0.06 -0.10 27 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 28 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 33 6 0.01 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.01 34 6 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 35 6 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 36 6 0.02 0.02 -0.02 0.03 0.05 0.03 0.01 0.03 0.01 37 6 -0.01 -0.14 0.07 0.02 0.02 0.03 0.01 0.01 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 46 6 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 47 6 0.04 0.01 -0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 48 6 -0.04 0.04 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.07 -0.08 0.04 -0.03 -0.03 0.02 54 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 55 1 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 0.01 56 1 -0.03 0.00 0.01 -0.03 0.00 0.00 0.07 0.00 0.01 57 1 -0.16 -0.01 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 58 1 0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 59 1 0.03 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 60 1 0.02 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 61 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 0.04 0.01 62 1 0.00 0.01 0.01 -0.01 -0.02 -0.11 0.01 0.04 0.18 63 1 0.00 0.00 0.01 -0.03 0.00 -0.01 0.06 -0.01 0.02 64 1 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 -0.07 0.02 65 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.02 66 1 0.01 -0.01 0.02 -0.05 0.04 -0.25 0.11 -0.08 0.53 67 1 -0.01 -0.01 0.01 0.12 0.08 -0.13 -0.25 -0.17 0.29 68 1 -0.01 -0.02 0.02 0.04 0.17 -0.17 -0.09 -0.37 0.36 69 1 0.00 0.02 0.03 0.00 0.01 0.01 0.01 -0.02 -0.03 70 1 0.02 -0.01 0.03 0.01 0.00 0.01 -0.02 0.01 -0.03 71 1 0.02 0.01 0.03 0.00 0.00 0.00 -0.02 0.01 -0.03 72 1 -0.01 -0.09 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 73 1 0.07 0.00 -0.10 0.02 0.00 0.00 -0.01 0.00 0.01 74 1 0.04 -0.03 -0.07 0.00 0.01 0.00 0.00 0.00 0.01 75 1 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 76 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 77 1 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 78 1 -0.09 -0.12 0.08 -0.16 -0.27 -0.11 -0.08 -0.13 -0.06 79 1 0.09 0.74 -0.38 -0.09 -0.12 -0.15 -0.04 -0.07 -0.06 80 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 83 1 -0.01 0.02 0.00 0.01 -0.02 -0.04 0.01 -0.01 0.00 84 1 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 85 1 0.01 -0.03 0.03 0.02 -0.03 0.01 0.01 -0.01 0.01 86 1 0.00 -0.04 0.03 -0.02 -0.04 0.07 -0.01 -0.02 0.04 87 1 0.00 0.02 -0.01 0.00 0.03 0.03 0.00 0.01 0.02 88 1 -0.01 0.01 -0.01 -0.06 -0.03 -0.04 -0.03 -0.01 -0.02 89 1 0.02 0.01 -0.01 0.03 0.03 0.03 0.02 0.01 0.02 90 1 -0.03 -0.02 -0.02 -0.06 -0.01 -0.02 -0.03 0.00 -0.01 91 1 -0.07 0.08 0.08 0.01 -0.05 -0.01 0.00 -0.02 -0.01 92 1 0.03 -0.09 0.03 0.01 0.02 0.03 0.00 0.01 0.01 93 1 -0.03 0.19 0.06 0.03 -0.02 0.00 0.02 -0.01 0.00 94 1 0.08 0.00 -0.12 0.00 0.02 -0.02 0.00 0.01 -0.01 95 1 0.09 0.08 -0.15 0.01 -0.01 0.03 0.00 -0.01 0.01 96 1 -0.04 -0.10 0.09 0.01 0.00 0.03 0.01 0.00 0.01 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.01 0.00 -0.01 0.13 0.26 -0.35 0.06 0.12 -0.16 110 1 0.00 0.00 -0.01 0.34 0.18 -0.15 0.16 0.08 -0.07 111 1 0.00 0.01 0.00 0.26 0.37 0.03 0.12 0.17 0.02 112 1 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.01 0.01 0.00 113 1 0.03 -0.02 -0.02 -0.03 0.01 0.02 -0.02 0.01 0.01 114 1 0.04 -0.01 0.00 -0.04 0.01 0.00 -0.02 0.00 0.00 220 221 222 ?A ?A ?A Frequencies -- 1450.8790 1456.6530 1475.4143 Red. masses -- 1.5644 1.5168 1.2647 Frc consts -- 1.9403 1.8962 1.6221 IR Inten -- 28.1984 15.1630 19.8580 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 6 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 20 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.05 -0.05 -0.01 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.07 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 30 6 0.04 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 31 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 32 6 0.00 0.00 0.00 -0.03 0.02 0.04 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.05 0.02 0.03 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.04 -0.04 -0.13 0.00 0.00 0.00 37 6 0.00 0.00 -0.01 -0.02 -0.02 -0.06 0.00 0.00 0.00 38 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 41 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.04 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 -0.02 43 6 0.04 -0.03 -0.15 0.00 0.00 0.01 0.00 0.00 0.02 44 6 -0.02 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 45 6 0.00 0.00 0.00 -0.03 0.03 0.03 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.03 0.02 0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 49 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.04 -0.03 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 52 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.01 -0.01 0.00 -0.03 -0.04 0.02 0.00 0.00 0.00 54 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 -0.01 0.02 56 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 57 1 0.02 0.00 0.00 0.03 0.00 -0.01 0.01 0.00 0.00 58 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 61 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.01 62 1 0.01 0.04 0.11 0.00 0.00 0.01 0.16 0.38 0.81 63 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.05 64 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.02 65 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.05 0.01 66 1 0.01 -0.02 -0.04 0.00 0.00 0.00 0.10 -0.10 -0.09 67 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.11 -0.20 68 1 0.02 0.03 -0.01 0.00 0.00 0.00 -0.04 0.15 -0.13 69 1 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 70 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 73 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 74 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 75 1 0.00 0.00 0.00 0.09 -0.05 -0.06 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.05 0.00 0.01 0.00 0.00 0.00 78 1 -0.02 -0.03 0.00 -0.06 0.11 0.74 -0.01 -0.01 -0.01 79 1 0.01 -0.01 0.03 0.14 0.06 0.31 0.00 0.00 0.00 80 1 0.07 0.10 -0.09 0.00 0.00 0.00 -0.01 0.02 0.00 81 1 0.02 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 82 1 0.06 0.05 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 83 1 -0.12 0.30 0.74 0.00 -0.01 -0.02 0.00 -0.02 -0.08 84 1 0.14 0.02 0.28 0.00 0.00 0.00 -0.02 0.00 -0.03 85 1 0.00 -0.01 0.00 -0.01 -0.09 0.09 0.00 0.00 0.00 86 1 0.00 -0.01 0.01 0.07 -0.09 -0.05 0.00 0.00 0.01 87 1 0.00 0.00 0.00 0.00 0.02 -0.14 0.00 0.00 0.00 88 1 -0.01 0.00 0.00 0.10 0.10 0.04 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 -0.03 -0.11 0.00 0.00 0.00 90 1 -0.01 0.00 0.00 0.04 -0.07 -0.03 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.01 0.06 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 0.01 0.00 93 1 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 0.01 0.00 94 1 0.00 0.00 0.01 -0.01 -0.04 0.05 0.00 0.00 0.00 95 1 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 -0.01 -0.01 -0.02 -0.04 0.00 0.00 0.00 97 1 0.00 -0.05 0.06 0.00 0.00 0.00 0.00 0.01 -0.01 98 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 99 1 -0.03 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 100 1 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 102 1 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 103 1 0.03 0.17 0.13 0.00 -0.01 0.00 -0.01 0.00 -0.01 104 1 0.05 0.16 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 105 1 -0.02 -0.07 -0.13 0.00 0.00 0.00 0.00 0.01 0.03 106 1 0.04 -0.08 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 107 1 0.01 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.01 108 1 -0.08 0.09 -0.06 0.00 0.00 0.00 0.01 -0.01 0.01 109 1 0.02 0.01 -0.04 0.07 0.12 -0.16 0.02 -0.02 -0.02 110 1 0.03 0.02 -0.02 0.15 0.07 -0.12 0.00 0.01 0.00 111 1 0.04 0.03 0.01 0.10 0.20 0.00 0.03 -0.01 0.01 112 1 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 113 1 0.02 -0.02 -0.02 0.00 0.00 0.00 0.03 0.01 -0.01 114 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 223 224 225 ?A ?A ?A Frequencies -- 1493.9452 1497.0194 1512.8161 Red. masses -- 1.2040 2.7569 1.1870 Frc consts -- 1.5833 3.6402 1.6006 IR Inten -- 3.8142 900.0185 6.6242 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 0.00 0.08 -0.11 0.00 0.00 -0.01 0.00 6 7 0.00 0.01 0.00 0.01 0.11 -0.02 0.00 0.01 0.00 7 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.00 -0.15 0.20 0.00 -0.01 0.01 0.00 9 6 0.01 0.00 0.00 0.08 0.00 -0.03 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 -0.01 -0.19 0.05 0.00 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 14 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.09 0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 28 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 32 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 33 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 34 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 39 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.04 0.08 -0.07 46 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 55 1 0.02 0.00 -0.01 0.36 0.06 -0.12 0.03 0.01 -0.01 56 1 0.01 0.00 0.00 0.04 0.00 0.02 -0.03 -0.01 -0.03 57 1 0.06 0.00 -0.02 -0.05 0.00 0.01 0.00 0.00 -0.01 58 1 0.50 -0.07 0.02 -0.07 0.00 0.00 -0.07 -0.03 0.02 59 1 0.49 0.07 0.09 -0.07 -0.01 0.00 0.07 0.00 -0.02 60 1 0.40 -0.19 0.48 -0.06 0.03 -0.07 0.00 -0.11 -0.05 61 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 62 1 0.00 0.01 0.01 0.04 0.09 0.17 0.01 0.02 0.02 63 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.05 -0.04 65 1 0.00 0.01 0.00 0.01 0.01 0.01 -0.04 0.03 -0.02 66 1 0.00 0.00 0.00 0.02 -0.02 -0.05 -0.01 0.01 -0.06 67 1 0.00 0.00 0.00 0.00 0.03 0.01 0.01 0.07 0.05 68 1 0.00 0.00 0.00 0.05 0.02 0.00 0.08 -0.01 0.04 69 1 -0.01 -0.01 0.00 -0.02 0.00 0.04 0.13 0.07 -0.22 70 1 -0.01 0.00 -0.01 0.03 0.01 -0.04 -0.22 -0.05 0.24 71 1 0.00 -0.01 0.00 0.02 -0.05 -0.01 -0.18 0.38 0.01 72 1 -0.05 0.14 -0.02 -0.05 0.01 -0.07 -0.03 0.03 -0.04 73 1 -0.11 0.00 0.09 0.07 -0.01 0.07 0.01 0.00 0.05 74 1 0.04 0.01 -0.03 0.07 0.10 -0.05 0.04 0.05 -0.03 75 1 0.00 0.00 0.00 0.03 -0.01 -0.02 0.04 -0.02 -0.03 76 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 77 1 0.00 0.00 0.00 0.03 0.00 0.01 0.02 0.00 0.00 78 1 0.00 0.00 0.00 0.03 0.04 0.01 0.04 0.05 -0.02 79 1 0.00 0.00 0.00 -0.02 0.00 -0.06 0.01 0.01 0.01 80 1 0.00 0.00 0.00 0.02 0.03 -0.03 0.01 0.02 -0.02 81 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 82 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 83 1 0.00 0.00 0.01 0.02 0.00 0.08 0.00 0.00 -0.03 84 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 0.00 0.01 85 1 0.00 0.01 0.00 0.05 0.09 -0.03 -0.14 -0.37 0.12 86 1 0.00 0.00 0.00 0.00 0.04 -0.08 0.03 -0.20 0.35 87 1 0.00 0.00 0.00 0.06 0.05 -0.03 -0.29 -0.23 0.22 88 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.04 0.01 89 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.01 90 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.04 91 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.02 98 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.02 99 1 0.00 0.00 0.00 0.01 0.01 -0.03 -0.03 -0.02 0.03 100 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 101 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 102 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 103 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 105 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 -0.01 0.02 0.02 -0.23 0.29 0.27 -0.02 0.02 0.03 110 1 0.01 0.00 0.00 0.13 0.01 -0.02 0.01 0.01 0.01 111 1 -0.02 0.01 -0.01 -0.38 0.13 -0.19 -0.03 0.00 -0.01 112 1 0.00 0.00 -0.01 -0.05 0.02 -0.10 -0.01 0.00 -0.01 113 1 -0.01 -0.01 0.00 -0.21 -0.15 0.05 -0.02 -0.02 0.00 114 1 -0.01 0.00 0.01 -0.09 -0.03 0.13 0.00 0.00 0.01 226 227 228 ?A ?A ?A Frequencies -- 1513.0133 1515.1390 1515.5834 Red. masses -- 1.0512 1.0809 1.0684 Frc consts -- 1.4178 1.4620 1.4459 IR Inten -- 4.8087 26.1347 21.9557 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.05 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 23 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.01 0.00 0.01 26 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.04 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 41 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 56 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 57 1 0.00 0.00 0.00 -0.01 0.01 0.05 0.01 -0.03 -0.10 58 1 0.43 0.17 -0.13 -0.01 0.02 -0.01 0.00 -0.04 0.02 59 1 -0.44 -0.03 0.14 0.04 0.00 -0.03 -0.07 0.01 0.07 60 1 -0.02 0.65 0.31 0.02 -0.04 0.01 -0.04 0.08 -0.03 61 1 0.00 0.00 0.00 0.04 -0.02 0.04 0.01 -0.02 0.02 62 1 0.00 0.00 0.00 0.05 0.07 0.05 0.02 0.03 0.02 63 1 0.01 0.00 0.00 0.41 0.02 -0.13 0.20 0.00 -0.04 64 1 0.00 -0.01 -0.01 0.09 -0.32 -0.20 0.05 -0.16 -0.13 65 1 -0.01 0.01 0.00 -0.15 0.23 -0.07 -0.10 0.09 -0.05 66 1 0.00 0.00 -0.01 -0.03 0.02 -0.21 -0.02 0.02 -0.10 67 1 0.00 0.01 0.01 0.03 0.26 0.22 0.02 0.13 0.11 68 1 0.02 0.00 0.01 0.32 -0.03 0.18 0.15 -0.02 0.09 69 1 0.02 0.02 -0.04 -0.01 -0.03 0.00 -0.02 -0.02 0.01 70 1 -0.03 -0.01 0.04 -0.03 0.00 -0.01 0.00 0.01 -0.02 71 1 -0.03 0.06 0.00 0.01 0.00 0.01 0.02 -0.02 0.01 72 1 0.03 -0.02 0.03 0.13 -0.11 0.17 -0.26 0.20 -0.33 73 1 -0.01 0.00 -0.03 -0.10 0.01 -0.20 0.19 -0.02 0.38 74 1 -0.03 -0.03 0.02 -0.19 -0.22 0.12 0.35 0.43 -0.23 75 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 77 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 78 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 79 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 80 1 0.00 0.00 0.00 0.03 0.04 -0.05 0.01 0.02 -0.02 81 1 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.01 0.00 -0.02 82 1 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.01 0.00 83 1 0.00 0.00 -0.01 -0.01 0.00 -0.06 0.00 0.00 -0.03 84 1 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.00 0.01 85 1 -0.02 -0.06 0.02 0.03 0.07 -0.02 0.03 0.07 -0.02 86 1 0.00 -0.03 0.05 0.00 0.04 -0.07 0.00 0.04 -0.07 87 1 -0.04 -0.03 0.03 0.05 0.04 -0.04 0.05 0.04 -0.05 88 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 89 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 90 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 92 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 98 1 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 99 1 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.01 100 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 106 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 109 1 0.00 0.01 0.01 0.01 -0.01 -0.01 0.03 -0.04 -0.03 110 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 111 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.02 112 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 113 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 229 230 231 ?A ?A ?A Frequencies -- 1517.9843 1523.1303 1524.1810 Red. masses -- 1.1001 1.0791 1.0919 Frc consts -- 1.4935 1.4749 1.4946 IR Inten -- 12.1850 5.1693 8.8228 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.03 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 22 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.01 0.01 26 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 27 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 28 6 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.02 0.00 -0.01 29 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 6 -0.02 -0.05 0.04 0.00 -0.01 0.01 0.01 0.01 -0.01 46 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 1 0.02 -0.01 -0.05 -0.01 0.00 0.00 0.03 0.00 -0.01 57 1 0.00 0.00 -0.01 0.14 0.02 0.03 0.09 0.01 0.02 58 1 0.00 0.01 0.00 0.04 -0.03 0.01 0.03 -0.05 0.03 59 1 0.01 0.00 -0.01 0.05 0.01 0.03 0.03 0.02 0.06 60 1 0.00 -0.01 0.00 0.03 -0.02 0.03 0.01 -0.01 0.01 61 1 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.04 0.03 0.03 62 1 -0.01 -0.01 0.00 0.01 0.02 0.07 -0.02 -0.04 -0.11 63 1 -0.03 0.00 0.00 -0.17 -0.05 0.21 0.30 0.06 -0.26 64 1 -0.01 0.03 0.03 0.02 0.10 -0.17 0.01 -0.21 0.11 65 1 0.03 -0.01 0.01 -0.17 -0.25 -0.08 0.12 0.34 0.06 66 1 0.01 -0.01 0.02 -0.11 0.11 -0.02 0.17 -0.17 0.06 67 1 0.00 -0.02 -0.02 0.06 0.14 0.02 -0.09 -0.26 -0.08 68 1 -0.03 0.01 -0.02 -0.01 -0.09 0.09 -0.06 0.14 -0.17 69 1 0.31 0.42 -0.24 -0.01 -0.07 -0.04 0.07 0.18 0.04 70 1 0.05 -0.10 0.36 -0.12 0.00 0.03 0.22 -0.02 0.00 71 1 -0.33 0.41 -0.15 -0.01 0.08 0.04 -0.04 -0.08 -0.10 72 1 -0.01 0.03 0.00 0.14 -0.43 0.02 0.08 -0.28 0.00 73 1 -0.04 0.00 0.00 0.53 -0.02 -0.03 0.36 -0.01 -0.01 74 1 0.00 -0.03 -0.02 -0.09 0.28 0.26 -0.04 0.20 0.16 75 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 76 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 78 1 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 79 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 80 1 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.03 -0.04 0.04 81 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 82 1 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 83 1 0.00 0.00 -0.03 0.00 0.00 -0.02 0.01 0.00 0.06 84 1 0.00 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 -0.03 85 1 0.09 0.24 -0.07 0.02 0.04 -0.01 -0.02 -0.05 0.02 86 1 -0.01 0.12 -0.23 0.00 0.02 -0.04 0.00 -0.02 0.05 87 1 0.16 0.13 -0.14 0.03 0.02 -0.03 -0.03 -0.03 0.03 88 1 0.03 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 89 1 0.03 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 90 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 91 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 92 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 93 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.02 -0.02 98 1 0.02 -0.05 0.02 0.01 -0.01 0.01 -0.01 0.02 -0.01 99 1 -0.03 -0.02 0.03 -0.01 0.00 0.01 0.00 0.01 -0.02 100 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 101 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 102 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 110 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 111 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 232 233 234 ?A ?A ?A Frequencies -- 1525.5512 1525.9014 1527.0988 Red. masses -- 1.0501 1.1532 1.2806 Frc consts -- 1.4399 1.5821 1.7595 IR Inten -- 10.4561 7.3405 31.2810 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 13 6 0.01 0.00 0.00 0.02 0.00 -0.01 -0.03 0.00 0.01 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.00 -0.02 26 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 27 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.04 0.00 0.01 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 6 0.00 0.00 0.00 0.03 0.02 -0.01 0.04 0.04 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.00 0.00 -0.04 -0.02 -0.03 -0.05 -0.03 -0.05 39 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 40 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 41 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.03 42 6 0.00 0.00 0.01 -0.01 -0.02 0.04 -0.01 -0.03 0.06 43 6 0.00 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.04 44 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.03 45 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 50 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 51 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 1 0.00 0.00 0.00 0.03 0.01 -0.01 0.05 0.02 -0.02 56 1 -0.01 0.00 0.00 -0.03 0.00 0.01 0.08 0.00 -0.01 57 1 -0.01 0.00 0.01 0.02 0.00 0.00 0.02 0.00 0.00 58 1 0.07 -0.57 0.32 -0.01 0.10 -0.06 0.01 -0.03 0.02 59 1 0.00 0.14 0.65 0.00 -0.03 -0.12 0.01 0.01 0.03 60 1 -0.15 0.11 -0.18 0.03 -0.02 0.04 0.00 0.00 -0.01 61 1 0.00 0.01 0.00 0.01 0.04 -0.01 -0.01 0.00 -0.02 62 1 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.03 0.03 63 1 -0.03 0.01 -0.01 -0.12 0.05 -0.14 -0.18 -0.01 0.06 64 1 -0.02 0.03 0.06 -0.10 0.13 0.41 -0.05 0.14 0.12 65 1 0.05 0.00 0.03 0.36 0.10 0.18 0.10 -0.10 0.05 66 1 0.02 -0.02 -0.01 0.18 -0.19 -0.10 0.00 0.00 -0.09 67 1 -0.01 0.00 0.02 -0.11 -0.06 0.15 0.00 0.12 0.13 68 1 0.03 0.01 0.00 0.25 0.11 0.00 0.17 -0.02 0.09 69 1 -0.02 -0.07 -0.02 -0.10 -0.27 -0.06 0.11 0.36 0.15 70 1 -0.09 0.00 0.01 -0.34 0.02 0.00 0.54 -0.02 -0.07 71 1 0.01 0.05 0.04 0.06 0.14 0.15 -0.03 -0.30 -0.22 72 1 0.02 0.01 0.04 0.01 -0.07 -0.01 0.00 -0.02 0.00 73 1 -0.06 0.00 -0.04 0.11 0.00 0.02 0.03 0.00 0.00 74 1 -0.04 -0.07 0.01 0.00 0.08 0.03 0.00 0.02 0.01 75 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 78 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.02 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 80 1 0.01 0.01 -0.01 0.06 0.07 -0.07 0.08 0.10 -0.10 81 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.02 -0.04 82 1 0.01 0.01 0.00 0.07 0.06 0.01 0.11 0.09 0.01 83 1 0.00 0.00 -0.02 -0.02 0.01 -0.13 -0.03 0.01 -0.18 84 1 0.01 0.00 0.01 0.04 0.01 0.07 0.05 0.02 0.10 85 1 0.01 0.02 -0.01 0.03 0.07 -0.02 -0.05 -0.11 0.03 86 1 0.00 0.01 -0.02 0.00 0.02 -0.07 -0.01 -0.03 0.10 87 1 0.01 0.01 -0.01 0.05 0.04 -0.05 -0.06 -0.05 0.07 88 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 89 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 -0.01 0.01 -0.01 -0.04 0.04 0.00 -0.08 0.03 98 1 0.01 -0.01 0.01 0.03 -0.05 0.03 0.02 -0.04 0.02 99 1 0.00 0.00 0.01 -0.01 -0.02 0.06 0.02 -0.01 0.07 100 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 101 1 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.03 -0.03 102 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 103 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.04 -0.02 104 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.01 105 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 106 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 107 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.03 108 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 109 1 0.00 0.00 0.00 0.02 -0.03 -0.02 0.03 -0.03 -0.03 110 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.02 111 1 0.00 0.00 0.00 0.03 0.00 0.01 0.05 -0.02 0.03 112 1 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.03 0.01 -0.03 113 1 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.04 -0.06 0.00 114 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.02 -0.02 0.04 235 236 237 ?A ?A ?A Frequencies -- 1530.9765 1533.8048 1536.5271 Red. masses -- 1.1556 1.2591 1.3839 Frc consts -- 1.5958 1.7452 1.9250 IR Inten -- 3.8132 15.0391 144.3053 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 6 7 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.04 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 9 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 10 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 0.06 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 19 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.02 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 26 6 0.01 -0.03 -0.01 -0.04 0.01 -0.02 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 30 6 -0.03 -0.02 0.01 -0.04 -0.03 0.02 0.02 0.02 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.05 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.06 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 38 6 0.04 0.02 0.03 0.05 0.03 0.03 -0.02 -0.01 -0.01 39 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.00 0.01 40 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 41 6 0.01 0.01 0.02 0.02 0.01 0.02 0.00 0.00 -0.01 42 6 0.01 0.01 -0.05 0.01 0.03 -0.07 0.00 -0.01 0.02 43 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.01 0.00 0.01 44 6 0.01 0.00 0.02 0.01 0.00 0.03 0.00 0.00 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 49 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 50 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 51 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 54 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.01 55 1 -0.04 -0.01 0.02 -0.07 -0.02 0.03 0.00 -0.01 0.00 56 1 -0.01 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 57 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.03 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 62 1 0.03 0.03 0.10 0.03 0.04 -0.09 0.00 0.00 0.01 63 1 -0.04 0.05 -0.18 -0.19 -0.03 0.15 0.01 0.00 -0.01 64 1 -0.09 0.07 0.38 -0.01 0.13 -0.03 0.00 -0.01 0.00 65 1 0.35 0.17 0.17 -0.04 -0.20 -0.01 0.00 0.01 0.00 66 1 -0.31 0.31 -0.05 0.29 -0.30 -0.22 -0.02 0.03 0.02 67 1 0.18 0.40 0.06 -0.18 -0.02 0.34 0.02 0.00 -0.03 68 1 0.00 -0.23 0.23 0.51 0.15 0.07 -0.04 -0.01 -0.01 69 1 0.03 0.06 0.00 0.04 0.08 0.01 -0.01 -0.02 0.00 70 1 0.06 -0.01 0.01 0.09 -0.01 0.01 -0.01 0.00 0.00 71 1 -0.02 -0.02 -0.03 -0.03 -0.02 -0.05 0.01 0.00 0.01 72 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 73 1 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 74 1 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 75 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 -0.06 -0.07 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 77 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.15 -0.02 0.03 78 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.06 -0.14 79 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.07 0.04 0.14 80 1 -0.05 -0.06 0.05 -0.07 -0.08 0.06 0.02 0.03 -0.03 81 1 -0.02 -0.01 -0.03 -0.03 -0.01 -0.03 0.00 0.00 0.00 82 1 -0.10 -0.08 -0.02 -0.13 -0.09 -0.02 0.03 0.03 0.00 83 1 0.02 -0.01 0.13 0.02 -0.01 0.16 -0.02 0.01 -0.07 84 1 -0.04 -0.01 -0.07 -0.06 -0.02 -0.10 0.02 0.00 0.04 85 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.02 0.04 -0.02 86 1 0.00 0.00 0.02 0.00 0.00 0.02 -0.02 0.04 -0.02 87 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.04 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 91 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.12 -0.02 92 1 0.00 0.00 0.00 0.01 0.02 0.00 0.04 0.11 -0.03 93 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.10 0.07 94 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 -0.01 95 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 96 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.04 97 1 0.01 0.05 -0.03 0.01 0.05 -0.04 -0.01 -0.03 0.02 98 1 -0.02 0.04 -0.02 -0.02 0.04 -0.03 0.02 -0.03 0.02 99 1 0.00 0.01 -0.05 0.01 0.02 -0.05 0.00 -0.01 0.04 100 1 -0.02 0.02 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 101 1 0.00 0.03 0.03 0.00 0.04 0.03 0.00 -0.01 -0.01 102 1 0.01 0.03 0.02 0.01 0.04 0.03 0.00 -0.01 -0.01 103 1 -0.02 0.04 0.02 -0.02 0.04 0.02 0.02 -0.06 -0.02 104 1 0.02 0.03 0.03 0.02 0.04 0.02 -0.02 -0.04 -0.05 105 1 -0.03 0.02 0.01 -0.04 0.03 0.01 0.04 -0.04 -0.03 106 1 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.04 -0.02 -0.01 107 1 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.04 -0.05 0.00 108 1 0.01 0.01 0.00 0.02 0.01 0.00 0.05 -0.01 0.03 109 1 -0.01 0.01 0.01 -0.03 0.05 0.04 -0.21 0.35 0.16 110 1 0.01 0.01 0.00 0.04 0.02 0.00 0.26 0.16 0.21 111 1 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.18 -0.12 -0.06 112 1 0.03 -0.01 0.03 0.06 -0.04 0.05 0.16 -0.14 0.10 113 1 0.04 0.06 0.00 0.08 0.13 0.00 0.19 0.39 0.02 114 1 -0.02 0.02 -0.04 -0.03 0.05 -0.09 -0.06 0.17 -0.31 238 239 240 ?A ?A ?A Frequencies -- 1540.0759 1541.4186 1541.6204 Red. masses -- 1.1273 1.0943 1.4195 Frc consts -- 1.5754 1.5319 1.9876 IR Inten -- 50.9223 7.5848 27.2798 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.01 0.01 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 6 7 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.01 9 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 10 6 0.00 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 -0.01 0.00 -0.02 0.00 0.00 0.07 -0.01 -0.01 30 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 31 6 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.06 -0.01 -0.06 32 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 33 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 34 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.03 35 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.03 0.03 0.07 36 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 0.04 37 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.03 38 6 0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 43 6 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 44 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 47 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.01 48 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 52 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 53 6 -0.02 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.01 0.02 54 6 0.01 0.01 -0.04 0.01 0.01 0.04 0.01 0.02 0.02 55 1 0.08 0.02 -0.03 -0.05 -0.01 0.03 0.04 0.01 -0.02 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 67 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 68 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 69 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 71 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 75 1 0.05 -0.02 -0.03 -0.05 0.02 0.03 0.14 -0.07 -0.08 76 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 77 1 0.05 -0.01 0.01 -0.06 0.01 -0.01 0.16 -0.02 0.03 78 1 -0.01 -0.03 -0.02 0.00 0.02 0.08 0.00 -0.08 -0.18 79 1 0.02 0.00 0.05 -0.02 -0.01 -0.04 0.06 0.01 0.14 80 1 -0.01 -0.02 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.03 81 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 82 1 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 83 1 0.00 0.00 0.04 0.01 -0.01 0.00 0.01 -0.01 0.03 84 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.02 85 1 0.01 0.02 0.00 -0.01 -0.01 0.01 0.02 0.03 -0.01 86 1 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.03 0.04 -0.01 87 1 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.04 0.04 0.02 88 1 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.06 -0.03 -0.01 89 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.04 0.00 90 1 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.01 -0.03 91 1 -0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.30 -0.05 92 1 0.05 0.13 -0.01 0.01 0.02 0.01 0.12 0.29 -0.04 93 1 -0.01 0.11 0.08 0.01 0.02 0.02 -0.03 0.26 0.19 94 1 0.02 0.04 -0.02 0.01 0.03 -0.02 0.03 0.05 -0.03 95 1 0.00 0.01 -0.05 0.01 0.00 -0.03 -0.01 0.01 -0.07 96 1 -0.01 0.03 -0.04 0.00 0.03 -0.01 -0.02 0.04 -0.06 97 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 98 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 99 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 100 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 101 1 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 102 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 103 1 0.00 0.02 0.01 -0.03 0.06 0.02 -0.03 0.07 0.03 104 1 0.01 0.02 0.01 0.02 0.04 0.06 0.03 0.05 0.06 105 1 -0.01 0.01 0.01 -0.04 0.04 0.05 -0.05 0.05 0.05 106 1 0.00 -0.01 0.00 -0.07 0.04 0.02 -0.06 0.03 0.02 107 1 0.00 0.00 0.00 -0.05 0.07 0.00 -0.05 0.06 -0.01 108 1 0.00 0.00 0.00 -0.07 0.02 -0.05 -0.06 0.02 -0.04 109 1 0.02 0.18 -0.13 -0.05 0.27 -0.06 0.11 -0.26 -0.05 110 1 0.03 0.07 0.44 0.11 0.12 0.42 -0.16 -0.12 -0.27 111 1 0.24 -0.30 0.15 0.14 -0.28 0.10 0.02 0.17 -0.02 112 1 0.00 0.28 0.27 -0.18 -0.21 -0.45 -0.16 -0.07 -0.28 113 1 0.07 -0.22 -0.13 -0.28 -0.11 0.14 -0.21 -0.19 0.07 114 1 -0.16 -0.23 0.42 0.28 0.12 -0.23 0.18 0.01 -0.03 241 242 243 ?A ?A ?A Frequencies -- 1544.0790 1549.5949 1551.6357 Red. masses -- 1.5213 1.2533 1.3334 Frc consts -- 2.1370 1.7731 1.8915 IR Inten -- 23.8426 20.0629 6.4755 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.01 -0.04 0.01 0.00 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 31 6 -0.07 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.03 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.04 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 42 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.03 43 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.03 44 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 45 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.01 -0.03 0.04 -0.01 0.05 -0.05 50 6 0.00 0.00 0.00 0.02 -0.05 -0.01 -0.03 0.09 0.02 51 6 0.00 -0.01 -0.01 -0.02 0.07 0.06 -0.02 0.05 0.06 52 6 0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.02 0.02 0.00 53 6 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 54 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 55 1 0.05 0.01 -0.02 0.11 0.03 -0.04 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.00 0.02 0.03 0.03 0.02 0.03 0.03 63 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 64 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 65 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 66 1 0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.01 0.01 -0.02 67 1 -0.01 0.02 0.03 0.00 0.02 0.01 0.00 0.03 0.02 68 1 0.04 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 69 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.02 70 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 71 1 0.00 0.00 0.00 -0.02 0.03 0.00 0.02 -0.02 0.01 72 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.14 -0.06 -0.08 0.01 -0.01 -0.01 0.01 0.00 0.00 76 1 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.20 -0.01 0.04 0.01 0.00 0.00 0.01 0.00 0.00 78 1 -0.01 -0.07 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.09 0.08 0.14 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.02 -0.02 0.02 0.00 0.01 0.00 -0.06 -0.07 0.09 81 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.06 82 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 83 1 0.01 -0.01 0.03 -0.02 0.02 0.02 0.00 0.01 0.10 84 1 -0.01 0.00 -0.02 0.01 -0.01 0.02 -0.04 0.01 -0.07 85 1 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 86 1 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 87 1 0.04 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.05 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.07 -0.41 0.07 0.00 0.01 0.00 0.00 0.00 0.00 92 1 -0.18 -0.40 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 93 1 -0.01 -0.36 -0.29 0.00 0.01 0.01 0.00 0.00 0.00 94 1 -0.08 -0.16 0.11 0.01 0.01 -0.01 0.00 0.00 0.00 95 1 -0.05 -0.02 0.17 0.00 0.00 -0.01 0.00 0.00 0.00 96 1 0.01 -0.17 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 97 1 0.00 0.02 -0.01 0.02 0.16 -0.09 -0.03 -0.22 0.12 98 1 -0.01 0.01 -0.01 -0.08 0.14 -0.10 0.11 -0.19 0.13 99 1 0.00 0.01 -0.02 -0.01 0.04 -0.19 0.02 -0.05 0.24 100 1 0.00 0.00 0.00 -0.10 0.19 -0.01 0.17 -0.32 0.02 101 1 0.00 0.00 0.00 -0.08 0.14 0.15 0.12 -0.23 -0.24 102 1 0.00 0.01 0.00 0.02 0.23 0.01 -0.03 -0.36 -0.02 103 1 -0.02 0.05 0.02 0.12 -0.30 -0.11 0.10 -0.25 -0.09 104 1 0.02 0.03 0.04 -0.10 -0.20 -0.29 -0.08 -0.16 -0.26 105 1 -0.03 0.03 0.03 0.19 -0.19 -0.22 0.15 -0.15 -0.20 106 1 -0.03 0.02 0.01 0.15 -0.07 -0.04 0.11 -0.06 -0.03 107 1 -0.03 0.03 -0.01 0.10 -0.14 0.02 0.07 -0.10 0.01 108 1 -0.03 0.01 -0.02 0.13 -0.03 0.09 0.09 -0.02 0.06 109 1 0.03 0.00 -0.05 0.14 -0.12 -0.17 0.00 0.00 -0.01 110 1 -0.04 -0.01 0.10 -0.17 -0.09 0.10 0.00 0.00 0.01 111 1 0.09 -0.07 0.05 0.24 -0.07 0.11 0.01 0.00 0.00 112 1 -0.07 0.00 -0.10 0.01 -0.11 -0.09 -0.06 -0.01 -0.09 113 1 -0.09 -0.11 0.02 -0.04 0.08 0.05 -0.08 -0.10 0.01 114 1 0.07 -0.02 0.02 0.03 0.09 -0.14 0.07 -0.02 0.02 244 245 246 ?A ?A ?A Frequencies -- 1552.8884 1566.3679 1569.0592 Red. masses -- 1.2475 1.3193 1.5609 Frc consts -- 1.7724 1.9071 2.2641 IR Inten -- 33.4458 11.4382 17.2563 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 -0.07 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 9 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.03 0.01 -0.01 10 6 -0.03 0.05 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 30 6 0.01 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.05 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 38 6 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.02 0.04 -0.06 39 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.05 -0.05 0.02 40 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.03 0.00 0.07 41 6 0.01 0.01 0.00 -0.03 -0.02 0.00 0.04 0.04 -0.02 42 6 0.00 -0.01 0.00 0.02 0.01 0.03 -0.06 -0.04 -0.03 43 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 44 6 0.00 0.01 0.00 -0.01 0.00 -0.03 0.02 0.01 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.09 49 6 0.00 -0.02 0.02 0.02 -0.07 0.09 0.00 -0.02 0.02 50 6 0.01 -0.03 -0.01 -0.02 0.07 0.03 -0.01 0.03 0.01 51 6 -0.01 0.04 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 52 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 53 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.22 -0.04 0.09 0.03 0.01 -0.01 -0.05 -0.01 0.03 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.00 0.01 0.01 0.02 -0.02 -0.03 -0.05 63 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 64 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 65 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 66 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 0.00 0.02 67 1 0.00 0.02 0.02 0.00 0.03 0.03 0.00 -0.04 -0.04 68 1 0.03 0.00 0.01 0.05 -0.01 0.03 -0.05 0.02 -0.04 69 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 71 1 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.00 0.01 0.00 72 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.03 -0.05 76 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.09 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.05 78 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 79 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.01 -0.01 -0.02 -0.04 0.07 0.07 0.12 -0.20 81 1 -0.01 0.00 -0.02 0.05 0.01 0.13 -0.10 0.00 -0.29 82 1 -0.01 0.00 -0.01 0.13 0.09 0.05 -0.16 -0.10 -0.09 83 1 -0.01 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 0.02 84 1 0.01 -0.01 0.02 0.02 -0.01 0.02 0.02 0.02 0.01 85 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 87 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 88 1 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 89 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.01 90 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 0.01 0.02 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.13 -0.02 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.12 0.01 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.10 94 1 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.21 -0.27 0.23 95 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.06 -0.06 0.41 96 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.09 -0.27 0.30 97 1 0.01 0.09 -0.05 0.07 0.35 -0.22 0.02 0.07 -0.07 98 1 -0.05 0.08 -0.06 -0.20 0.31 -0.24 -0.04 0.06 -0.04 99 1 -0.01 0.02 -0.10 -0.03 0.10 -0.45 0.01 0.02 -0.08 100 1 -0.07 0.11 0.00 0.18 -0.26 -0.01 0.08 -0.12 -0.01 101 1 -0.05 0.09 0.09 0.09 -0.23 -0.23 0.06 -0.09 -0.09 102 1 0.01 0.14 0.01 -0.05 -0.31 -0.07 -0.01 -0.15 -0.01 103 1 0.06 -0.17 -0.06 0.00 0.00 0.00 -0.02 0.02 0.00 104 1 -0.06 -0.12 -0.17 0.00 0.00 -0.01 0.00 0.00 0.04 105 1 0.11 -0.11 -0.13 0.00 0.00 0.00 0.00 0.01 0.03 106 1 0.00 -0.01 0.00 -0.04 0.02 0.01 0.09 -0.04 -0.03 107 1 0.00 0.01 0.01 -0.03 0.04 -0.02 0.06 -0.08 0.04 108 1 -0.02 -0.01 0.00 -0.04 0.02 -0.03 0.08 -0.04 0.07 109 1 -0.21 0.19 0.25 -0.01 0.01 0.02 0.01 0.01 -0.01 110 1 0.27 0.14 -0.13 0.02 0.01 -0.01 -0.01 0.00 0.04 111 1 -0.34 0.07 -0.15 -0.03 0.01 -0.01 0.02 -0.03 0.01 112 1 -0.18 0.14 -0.11 0.02 0.00 0.02 0.01 -0.02 -0.02 113 1 -0.15 -0.35 -0.03 0.02 0.02 0.00 -0.01 0.01 0.01 114 1 0.11 -0.16 0.25 -0.01 0.00 -0.01 0.01 0.01 -0.02 247 248 249 ?A ?A ?A Frequencies -- 1569.3660 1572.8779 1574.4934 Red. masses -- 1.5892 1.3359 2.0489 Frc consts -- 2.3062 1.9472 2.9926 IR Inten -- 4.5458 9.2117 6.7658 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 9 6 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.02 0.00 0.01 10 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.03 -0.03 -0.08 30 6 -0.02 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 6 0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.07 0.05 0.09 32 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.11 -0.03 -0.01 33 6 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.04 -0.04 -0.12 34 6 0.02 0.00 0.00 -0.03 0.01 0.00 -0.10 0.03 0.03 35 6 0.00 0.00 -0.01 0.02 0.01 0.03 0.12 0.00 0.05 36 6 0.00 0.00 0.00 0.02 0.01 0.01 0.01 -0.02 -0.03 37 6 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.03 0.00 -0.01 38 6 -0.02 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 39 6 0.06 0.05 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 40 6 -0.03 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 41 6 -0.05 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.06 0.04 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 43 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.01 46 6 -0.01 -0.01 -0.01 -0.10 -0.09 -0.05 0.03 0.04 0.02 47 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 48 6 0.02 0.06 -0.09 0.00 0.00 0.00 0.01 0.02 -0.03 49 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 52 6 0.01 -0.01 0.01 0.01 0.00 0.00 -0.04 0.02 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.03 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.06 0.00 0.00 -0.01 -0.01 -0.01 -0.01 63 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 67 1 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.05 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 71 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 74 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 75 1 0.01 -0.01 -0.02 0.00 0.02 0.04 -0.22 0.17 0.29 76 1 -0.02 -0.02 -0.05 0.04 0.05 0.13 0.11 0.18 0.49 77 1 -0.07 0.00 -0.03 0.12 0.00 0.06 0.28 0.02 0.19 78 1 0.00 0.00 0.01 0.01 -0.03 -0.05 0.03 0.00 -0.03 79 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.05 -0.01 -0.04 80 1 -0.08 -0.13 0.21 0.00 0.01 -0.02 0.00 0.01 -0.01 81 1 0.11 0.00 0.32 -0.02 0.00 -0.04 0.00 0.00 0.00 82 1 0.18 0.11 0.11 -0.03 -0.02 -0.02 0.00 0.00 0.00 83 1 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 84 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 0.00 -0.08 0.03 0.00 0.02 0.00 86 1 -0.01 0.00 0.01 0.00 -0.05 0.07 0.05 -0.05 -0.02 87 1 0.00 0.00 0.01 -0.05 -0.03 0.06 -0.04 -0.05 -0.04 88 1 0.05 0.03 0.00 0.49 0.25 0.02 -0.15 -0.10 0.02 89 1 0.02 0.05 0.01 0.21 0.48 0.13 -0.07 -0.16 -0.06 90 1 0.03 0.02 0.04 0.32 0.20 0.40 -0.10 -0.10 -0.16 91 1 -0.04 0.13 -0.01 0.00 0.00 0.01 -0.03 0.05 0.02 92 1 0.06 0.12 0.01 0.00 0.01 -0.01 0.03 0.08 -0.03 93 1 0.00 0.13 0.09 -0.02 0.01 0.00 -0.07 0.06 0.03 94 1 -0.21 -0.27 0.23 0.00 0.00 0.01 -0.08 -0.08 0.09 95 1 -0.06 -0.06 0.40 -0.01 0.00 0.01 -0.06 -0.02 0.13 96 1 0.09 -0.27 0.29 0.00 -0.01 0.00 0.02 -0.11 0.09 97 1 -0.02 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.04 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 99 1 -0.02 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 100 1 -0.07 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 -0.06 0.09 0.09 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.01 0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 103 1 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.02 0.06 0.02 104 1 0.01 0.01 -0.04 -0.01 -0.01 -0.02 0.02 0.04 0.06 105 1 0.00 0.00 -0.02 0.01 -0.01 -0.01 -0.04 0.03 0.05 106 1 -0.07 0.03 0.02 -0.04 0.01 0.01 0.17 -0.06 -0.04 107 1 -0.04 0.06 -0.04 -0.02 0.03 -0.01 0.10 -0.14 0.05 108 1 -0.05 0.03 -0.05 -0.04 0.01 -0.02 0.15 -0.04 0.10 109 1 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.02 0.01 0.02 110 1 0.01 0.01 0.02 0.00 0.00 -0.01 0.02 0.01 0.00 111 1 -0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.03 -0.01 -0.01 112 1 0.02 0.01 0.03 -0.02 0.01 -0.01 -0.03 0.00 -0.04 113 1 0.03 0.03 -0.01 -0.01 -0.02 0.00 -0.03 -0.04 0.01 114 1 -0.03 0.00 0.00 0.02 -0.01 0.01 0.03 -0.01 0.01 250 251 252 ?A ?A ?A Frequencies -- 1574.8315 1586.2133 1603.3313 Red. masses -- 1.3251 3.4525 5.0424 Frc consts -- 1.9362 5.1181 7.6372 IR Inten -- 15.4025 372.8362 341.0568 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 -0.02 0.00 -0.02 0.08 -0.01 0.02 -0.01 0.00 6 7 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 -0.03 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.03 0.00 -0.14 -0.11 0.07 -0.05 0.03 0.01 9 6 -0.01 -0.01 0.01 0.30 0.09 -0.12 0.04 -0.01 -0.01 10 6 0.01 0.01 -0.01 -0.17 -0.10 0.07 -0.02 0.04 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 6 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.08 0.43 -0.19 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.24 0.14 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 -0.08 0.02 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 -0.01 0.05 -0.03 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 0.00 31 6 -0.01 0.01 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 32 6 0.02 -0.01 0.00 0.01 0.01 0.02 0.00 0.00 0.00 33 6 -0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.00 0.00 -0.01 34 6 -0.02 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 35 6 0.02 0.00 0.01 0.02 0.01 0.04 0.01 0.00 0.01 36 6 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 37 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 38 6 0.02 0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 39 6 -0.02 -0.01 0.00 0.01 0.00 0.02 0.00 -0.01 0.01 40 6 0.01 0.00 0.03 0.00 0.01 -0.03 0.00 0.00 -0.01 41 6 0.02 0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 42 6 -0.02 -0.01 -0.01 0.02 0.01 0.03 0.01 0.01 -0.01 43 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 48 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 51 6 -0.01 0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.03 52 6 0.10 -0.06 0.03 0.01 -0.01 0.00 -0.01 0.00 0.00 53 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 54 6 -0.01 -0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 55 1 0.05 0.00 -0.02 -0.62 -0.12 0.25 -0.07 -0.03 0.03 56 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 57 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.11 -0.03 62 1 0.01 0.01 -0.01 -0.02 -0.02 0.03 0.34 0.39 0.04 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 66 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.16 67 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.07 0.09 68 1 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.11 0.02 0.02 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 70 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 72 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 73 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 74 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 75 1 -0.05 0.04 0.06 0.03 0.00 0.01 0.00 0.01 0.01 76 1 0.02 0.03 0.09 0.04 0.03 0.11 0.00 0.01 0.02 77 1 0.04 0.00 0.03 0.13 0.00 0.06 0.01 0.00 0.01 78 1 0.00 0.01 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 79 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 80 1 0.00 0.01 -0.04 0.02 0.01 0.01 0.00 0.02 -0.01 81 1 -0.04 0.00 -0.10 0.04 0.01 0.09 0.01 0.00 0.03 82 1 -0.08 -0.05 -0.04 0.09 0.06 0.04 0.00 0.00 0.01 83 1 0.00 -0.02 0.03 0.00 0.01 -0.02 0.02 -0.02 0.01 84 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 85 1 0.00 0.01 0.00 0.04 -0.01 0.02 0.04 0.04 0.00 86 1 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.05 -0.06 -0.03 87 1 -0.01 -0.01 -0.02 -0.01 0.00 0.03 -0.04 -0.05 -0.02 88 1 -0.08 -0.05 0.00 0.04 0.02 0.01 0.00 0.00 0.00 89 1 -0.04 -0.08 -0.03 0.01 0.03 0.01 0.00 0.00 0.00 90 1 -0.05 -0.04 -0.08 0.03 0.01 0.03 -0.01 0.00 0.00 91 1 -0.01 0.03 0.00 0.01 -0.01 0.00 0.04 0.22 -0.12 92 1 0.01 0.02 0.00 -0.01 0.01 -0.02 0.01 -0.10 0.13 93 1 -0.01 0.02 0.02 -0.01 0.00 0.00 0.27 0.03 0.11 94 1 -0.03 -0.03 0.03 0.02 0.02 -0.02 -0.01 0.00 0.01 95 1 -0.02 -0.01 0.05 -0.01 0.01 -0.03 -0.03 0.00 0.01 96 1 0.01 -0.04 0.04 -0.02 0.00 -0.03 0.00 -0.02 0.00 97 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 98 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 99 1 0.01 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.01 100 1 0.01 -0.01 0.00 0.03 0.01 -0.02 0.01 -0.01 0.00 101 1 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 102 1 0.00 -0.02 0.01 -0.01 -0.04 -0.02 0.00 -0.02 0.00 103 1 0.05 -0.18 -0.06 0.02 -0.03 -0.01 0.02 0.18 0.06 104 1 -0.06 -0.13 -0.17 0.00 -0.01 -0.03 0.03 0.07 0.12 105 1 0.10 -0.10 -0.13 0.01 -0.02 -0.02 -0.04 0.04 0.18 106 1 -0.46 0.15 0.09 -0.06 0.02 0.01 0.04 -0.01 0.00 107 1 -0.27 0.38 -0.13 -0.04 0.05 -0.02 0.01 -0.02 0.01 108 1 -0.40 0.11 -0.26 -0.05 0.02 -0.04 0.03 -0.01 0.02 109 1 0.02 -0.02 -0.03 0.10 -0.05 -0.12 0.04 -0.02 -0.04 110 1 -0.04 -0.02 0.02 -0.11 -0.04 0.06 -0.06 -0.03 0.02 111 1 0.04 0.00 0.01 0.16 -0.02 0.06 0.06 0.01 0.02 112 1 0.05 0.00 0.08 0.19 -0.08 0.11 -0.03 0.04 -0.01 113 1 0.07 0.09 -0.01 0.09 0.21 0.01 -0.01 -0.05 -0.01 114 1 -0.05 0.02 -0.02 -0.17 0.08 -0.09 0.02 -0.03 0.04 253 254 255 ?A ?A ?A Frequencies -- 1619.0427 1622.9104 1636.4637 Red. masses -- 1.0581 4.7632 1.0892 Frc consts -- 1.6341 7.3917 1.7185 IR Inten -- 22.9463 210.3781 19.5557 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.09 -0.13 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.22 0.05 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.23 0.21 0.03 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.11 -0.09 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.34 -0.07 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 0.00 -0.01 -0.06 0.03 -0.01 -0.04 0.02 19 8 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 0.02 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.00 0.00 0.00 31 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 32 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 33 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 34 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 35 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 36 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 38 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.15 -0.16 0.09 0.00 0.00 0.00 56 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 62 1 0.01 0.01 0.00 -0.04 -0.05 0.00 -0.03 -0.03 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 69 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.00 0.01 0.01 76 1 0.01 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.02 77 1 0.01 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.01 78 1 0.00 0.00 0.06 0.00 0.01 0.02 0.00 0.00 -0.01 79 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.04 0.03 80 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 0.02 -0.03 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 85 1 -0.31 -0.32 0.02 0.06 -0.01 0.02 0.01 0.00 0.00 86 1 -0.44 0.49 0.25 0.02 -0.02 -0.03 0.01 -0.01 -0.01 87 1 0.35 0.38 0.14 -0.02 0.00 0.04 0.00 0.00 0.01 88 1 -0.01 -0.02 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 89 1 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 90 1 0.04 -0.04 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 91 1 0.00 0.01 0.00 -0.02 -0.07 0.05 0.16 0.36 -0.29 92 1 0.00 -0.01 0.01 0.01 0.06 -0.06 -0.06 -0.37 0.29 93 1 0.01 0.00 0.00 -0.12 0.01 -0.03 0.69 -0.07 0.15 94 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.03 0.00 95 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.08 0.01 -0.01 96 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.02 -0.06 -0.01 97 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 100 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.03 -0.01 104 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.02 -0.02 105 1 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.01 -0.03 106 1 0.00 0.00 0.00 0.09 -0.02 -0.01 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.02 -0.03 0.06 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.02 -0.04 0.05 0.00 0.00 0.00 109 1 0.00 0.00 -0.01 0.16 -0.04 -0.18 0.00 0.00 0.00 110 1 0.00 0.00 0.00 -0.25 -0.17 0.11 0.00 0.00 0.00 111 1 0.01 0.00 0.00 0.24 0.05 0.06 0.00 0.00 0.00 112 1 0.00 0.00 0.00 -0.25 0.23 -0.03 -0.01 0.01 0.00 113 1 0.00 0.00 0.00 -0.03 -0.30 -0.06 0.00 -0.01 0.00 114 1 0.00 0.00 0.00 0.18 -0.18 0.21 0.01 0.00 0.01 256 257 258 ?A ?A ?A Frequencies -- 1648.4570 1658.5333 1661.3876 Red. masses -- 1.0621 1.0554 1.0587 Frc consts -- 1.7004 1.7105 1.7217 IR Inten -- 3.8080 8.4317 0.7963 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 33 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 34 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.06 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.01 0.04 -0.04 0.00 -0.01 0.01 52 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 75 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 76 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 77 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 78 1 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 79 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.03 0.02 80 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 82 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 -0.01 84 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 0.60 -0.22 0.27 0.00 0.00 0.00 -0.01 0.01 0.00 86 1 0.05 0.07 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.21 0.59 0.00 0.00 0.00 0.00 0.00 -0.01 88 1 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.01 0.00 0.01 -0.13 0.05 0.11 -0.46 0.13 0.41 92 1 0.00 0.00 0.01 0.08 0.00 0.18 0.28 0.06 0.57 93 1 -0.01 0.00 -0.01 0.03 -0.07 -0.05 0.01 -0.23 -0.19 94 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 -0.03 -0.03 95 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.02 96 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.04 -0.06 97 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 98 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 99 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 100 1 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 101 1 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 102 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 103 1 0.00 0.00 0.00 -0.28 0.28 0.09 0.05 -0.10 -0.03 104 1 0.00 0.00 0.00 -0.30 -0.48 0.37 0.09 0.15 -0.10 105 1 0.00 0.00 0.00 0.38 -0.34 0.07 -0.12 0.11 -0.05 106 1 0.00 0.00 0.00 -0.03 0.05 0.03 0.01 -0.01 -0.01 107 1 0.00 0.00 0.00 0.03 -0.05 -0.07 -0.01 0.02 0.03 108 1 0.00 0.00 0.00 0.07 0.08 -0.07 -0.02 -0.03 0.02 109 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 ?A ?A ?A Frequencies -- 1663.1913 1668.8961 1670.8444 Red. masses -- 1.0485 1.0662 1.0728 Frc consts -- 1.7089 1.7497 1.7645 IR Inten -- 1.1431 3.4112 5.4883 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 39 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 40 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.03 41 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 0.02 50 6 0.04 0.01 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.03 51 6 0.00 0.00 0.00 -0.05 -0.01 -0.03 0.01 0.00 0.00 52 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 70 1 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 71 1 -0.02 0.04 0.01 0.00 0.00 0.00 -0.01 0.03 0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.02 81 1 0.00 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 0.04 82 1 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 83 1 0.00 0.00 0.01 0.01 -0.03 -0.01 -0.01 0.01 -0.02 84 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.04 85 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.01 0.00 -0.01 -0.02 0.01 0.02 0.00 0.00 0.00 92 1 -0.01 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 -0.01 93 1 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 97 1 0.18 -0.37 -0.09 0.03 -0.04 -0.02 0.24 -0.30 -0.18 98 1 -0.08 0.30 -0.06 -0.02 0.02 -0.02 -0.16 0.11 -0.18 99 1 0.54 0.09 0.06 0.06 0.01 0.01 0.36 0.05 0.11 100 1 0.02 -0.25 0.12 -0.04 0.02 0.02 -0.21 0.22 0.04 101 1 -0.45 -0.07 -0.08 0.06 -0.01 -0.01 0.46 0.00 0.00 102 1 -0.07 0.24 -0.23 0.03 -0.02 0.07 0.16 -0.21 0.44 103 1 -0.01 0.00 0.00 0.63 0.27 0.07 -0.09 -0.04 -0.01 104 1 -0.01 -0.01 0.01 -0.03 -0.06 -0.31 0.01 0.01 0.04 105 1 0.01 -0.01 0.00 0.16 -0.14 0.57 -0.03 0.02 -0.09 106 1 0.00 0.00 0.00 -0.06 -0.08 -0.03 0.02 0.03 0.01 107 1 0.00 0.00 -0.01 0.00 0.01 -0.10 0.00 0.00 0.04 108 1 0.01 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.01 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.02 113 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 114 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 262 263 264 ?A ?A ?A Frequencies -- 1672.5657 1679.1409 1680.9829 Red. masses -- 1.0573 1.0653 1.5239 Frc consts -- 1.7427 1.7696 2.5371 IR Inten -- 5.2228 3.1933 0.0389 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.08 31 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.05 39 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.08 40 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 0.12 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.06 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.07 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 49 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.03 0.03 50 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 69 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 70 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 71 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 80 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.07 -0.06 0.01 81 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.07 -0.01 -0.17 82 1 0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.05 -0.04 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 84 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.01 0.02 85 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 86 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 87 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 89 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 90 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 91 1 0.00 0.00 0.00 0.01 0.04 -0.02 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.06 -0.01 0.01 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.07 -0.50 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.70 -0.04 0.16 0.01 0.00 0.00 96 1 0.00 0.00 0.00 0.05 0.45 -0.07 0.00 0.00 0.00 97 1 0.00 0.13 -0.04 0.00 0.00 0.00 0.30 -0.02 -0.35 98 1 -0.02 -0.16 -0.04 0.00 0.00 0.00 -0.25 -0.38 -0.35 99 1 -0.20 -0.04 0.01 0.00 0.00 0.00 -0.17 -0.08 0.24 100 1 -0.42 -0.27 0.48 0.00 0.00 0.00 0.03 0.01 -0.03 101 1 -0.22 -0.25 -0.27 0.00 0.00 0.00 -0.03 0.02 0.02 102 1 0.19 0.23 0.39 0.00 0.00 0.00 -0.02 0.02 -0.06 103 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 0.00 104 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 105 1 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.03 106 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.13 0.10 0.06 107 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.11 -0.16 -0.25 108 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.24 0.21 -0.15 109 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 112 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 265 266 267 ?A ?A ?A Frequencies -- 1681.3450 1682.2893 1684.3919 Red. masses -- 1.0803 1.0912 1.1634 Frc consts -- 1.7993 1.8196 1.9448 IR Inten -- 4.3593 3.0037 1.2689 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.04 30 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.03 32 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.03 33 6 0.00 0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.05 34 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 35 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.03 36 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 38 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.03 0.02 0.02 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.04 0.04 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 49 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.04 0.01 0.00 76 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.03 -0.07 77 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.04 -0.02 -0.01 78 1 -0.02 0.00 -0.03 0.00 0.00 0.00 0.01 0.01 0.03 79 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 0.02 80 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 -0.01 0.04 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 85 1 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 86 1 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 87 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.01 88 1 -0.15 -0.41 0.24 0.00 0.00 0.00 0.01 0.10 -0.07 89 1 0.25 0.34 -0.19 0.00 0.00 0.00 -0.03 -0.07 0.00 90 1 0.51 -0.45 -0.21 0.00 0.00 0.00 -0.08 0.09 0.06 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.04 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.05 93 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.03 94 1 0.06 -0.04 -0.04 0.00 0.00 0.00 0.42 -0.32 -0.32 95 1 -0.02 0.00 0.04 -0.01 0.00 0.00 -0.10 -0.03 0.34 96 1 -0.04 -0.05 -0.06 0.00 -0.01 -0.01 -0.31 -0.32 -0.46 97 1 -0.01 0.00 0.01 -0.10 0.02 0.11 0.01 0.00 -0.01 98 1 0.00 0.01 0.01 0.08 0.11 0.11 -0.01 -0.01 -0.01 99 1 0.00 0.00 0.00 0.04 0.02 -0.07 -0.01 0.00 0.01 100 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 103 1 0.00 0.00 0.00 0.08 -0.04 -0.02 -0.01 0.00 0.00 104 1 0.00 0.00 0.00 0.04 0.06 -0.08 0.00 0.00 0.01 105 1 0.00 0.00 0.00 -0.05 0.05 0.02 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.04 0.53 0.28 0.01 0.00 0.00 107 1 0.00 0.00 0.01 0.20 -0.31 0.03 0.00 0.00 0.02 108 1 0.00 0.00 0.00 0.19 0.43 -0.42 -0.01 -0.01 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 268 269 270 ?A ?A ?A Frequencies -- 1684.8542 1688.8396 1691.0649 Red. masses -- 1.3257 1.4216 2.0325 Frc consts -- 2.2174 2.3889 3.4245 IR Inten -- 0.5211 3.6189 0.9473 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.12 30 6 -0.02 0.00 -0.06 -0.03 0.00 -0.07 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.08 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.09 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 0.16 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.09 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.10 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 38 6 0.03 0.01 0.03 0.04 0.01 0.05 0.00 0.00 0.00 39 6 -0.01 0.01 -0.05 -0.01 0.01 -0.06 0.00 0.00 0.00 40 6 0.04 0.00 0.09 0.04 0.00 0.10 0.00 0.00 0.00 41 6 -0.04 -0.02 -0.05 -0.04 -0.02 -0.05 0.00 0.00 0.00 42 6 0.01 0.00 0.05 0.01 -0.01 0.06 0.00 0.00 0.00 43 6 0.00 0.00 0.01 -0.01 0.00 -0.04 0.00 0.00 0.00 44 6 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 49 6 -0.01 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 50 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.01 0.03 0.00 -0.02 -0.05 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 68 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 69 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.04 0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.08 -0.21 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.04 -0.03 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.05 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.09 80 1 -0.04 -0.03 -0.01 -0.05 -0.03 -0.01 0.00 0.00 0.00 81 1 -0.04 0.00 -0.13 -0.05 0.00 -0.14 0.00 0.00 0.00 82 1 0.03 0.04 -0.03 0.04 0.05 -0.03 0.00 0.00 0.00 83 1 0.01 -0.01 0.02 0.01 -0.01 0.09 0.00 0.00 0.00 84 1 0.03 0.01 0.05 0.02 0.00 0.04 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.31 -0.31 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.11 -0.45 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.12 0.21 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.04 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.08 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 94 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.20 0.06 0.16 95 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.15 0.01 -0.13 96 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.16 0.20 0.21 97 1 -0.25 0.00 0.31 -0.07 -0.01 0.09 0.00 0.00 0.00 98 1 0.21 0.34 0.30 0.06 0.10 0.08 0.00 0.00 0.00 99 1 0.18 0.07 -0.20 0.06 0.02 -0.06 0.00 0.00 0.00 100 1 -0.14 0.05 0.09 -0.06 0.03 0.04 0.00 0.00 0.00 101 1 0.12 -0.04 -0.05 0.06 -0.01 -0.01 0.00 0.00 0.00 102 1 0.08 -0.04 0.21 0.04 -0.01 0.09 0.00 0.00 0.00 103 1 -0.03 -0.02 -0.01 0.08 0.09 0.03 0.00 0.00 0.00 104 1 0.01 0.02 0.02 -0.04 -0.07 -0.02 0.00 0.00 0.00 105 1 -0.03 0.02 -0.02 0.07 -0.07 0.11 0.00 0.00 0.00 106 1 -0.25 -0.18 -0.08 0.40 0.26 0.12 -0.01 0.00 0.00 107 1 0.04 -0.04 -0.42 -0.05 0.06 0.64 0.00 0.00 -0.01 108 1 0.25 0.06 0.04 -0.38 -0.09 -0.05 0.01 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 113 1 -0.01 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 0.00 114 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 271 272 273 ?A ?A ?A Frequencies -- 1693.4349 1700.7048 1707.0038 Red. masses -- 1.3702 4.4514 4.4809 Frc consts -- 2.3150 7.5859 7.6928 IR Inten -- 4.2922 4.8548 3.1820 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 9 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 -0.03 -0.06 0.00 0.00 0.00 0.09 -0.01 0.01 30 6 0.00 0.00 0.00 0.06 0.06 -0.03 0.00 0.00 0.00 31 6 0.00 0.02 0.05 0.00 0.00 0.00 -0.22 0.06 0.03 32 6 0.03 -0.03 -0.06 0.00 0.00 0.00 0.23 -0.10 -0.13 33 6 0.01 0.03 0.09 0.00 0.00 0.00 -0.15 0.02 0.00 34 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.30 -0.03 0.08 35 6 -0.02 0.03 0.05 0.00 0.00 0.00 -0.22 0.04 0.01 36 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 -0.01 0.00 37 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 0.01 38 6 0.00 0.00 0.00 -0.15 -0.15 0.08 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.15 0.18 -0.18 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.11 -0.10 0.05 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.23 0.18 0.03 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.17 -0.15 0.05 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.08 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 74 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.06 0.02 0.01 0.00 0.00 0.00 -0.28 0.19 0.32 76 1 -0.04 -0.04 -0.12 0.00 0.00 0.00 -0.17 0.06 0.06 77 1 0.02 -0.02 -0.04 0.00 0.00 0.00 -0.46 0.01 -0.20 78 1 -0.01 0.01 0.05 0.00 0.00 0.00 0.04 -0.04 -0.13 79 1 0.03 0.02 0.05 0.00 0.00 0.00 0.07 0.02 0.09 80 1 0.00 0.00 0.00 -0.18 -0.27 0.36 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.14 -0.13 0.04 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.38 -0.26 -0.17 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.04 -0.12 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.06 0.05 0.08 0.00 0.00 0.00 85 1 0.03 -0.04 0.03 0.00 0.00 0.00 -0.03 -0.02 0.00 86 1 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.03 87 1 0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 88 1 0.38 -0.29 0.34 0.00 0.00 0.00 -0.06 0.17 -0.13 89 1 -0.22 0.07 0.62 0.00 0.00 0.00 0.02 -0.08 -0.17 90 1 -0.27 -0.04 -0.21 0.00 0.00 0.00 0.00 0.08 0.10 91 1 -0.03 0.02 0.02 0.00 0.00 0.00 -0.01 -0.05 0.02 92 1 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 93 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.02 94 1 -0.08 0.04 0.06 0.00 0.00 0.00 0.00 0.10 -0.02 95 1 0.04 0.00 -0.05 0.00 0.00 0.00 -0.11 0.01 -0.04 96 1 0.06 0.06 0.08 0.00 0.00 0.00 -0.01 -0.07 0.02 97 1 0.00 0.00 0.00 -0.08 0.08 0.06 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.07 0.05 0.09 0.00 0.00 0.00 99 1 0.00 0.00 0.00 -0.02 0.00 -0.06 0.00 0.00 0.00 100 1 0.00 0.00 0.00 -0.01 -0.06 0.04 0.00 0.00 0.00 101 1 0.00 0.00 0.00 -0.04 -0.04 -0.04 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 -0.09 0.05 0.02 0.00 0.00 0.00 104 1 0.00 0.00 0.00 -0.03 -0.05 0.08 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.04 -0.04 -0.03 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.03 -0.14 -0.07 0.00 0.00 0.00 107 1 0.00 0.00 0.00 -0.06 0.08 0.02 0.00 0.00 0.00 108 1 0.00 0.00 0.00 -0.06 -0.12 0.11 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 112 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 274 275 276 ?A ?A ?A Frequencies -- 1763.9465 1841.3001 1844.4722 Red. masses -- 11.7868 12.4551 11.8495 Frc consts -- 21.6082 24.8799 23.7517 IR Inten -- 302.8444 380.5265 165.0737 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.05 2 12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 -0.32 0.72 5 7 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.01 0.03 0.00 0.00 0.00 0.02 0.21 -0.46 8 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 -0.05 0.04 0.00 0.00 0.00 0.02 -0.01 0.01 12 6 -0.08 0.61 -0.50 0.00 0.00 0.00 0.00 0.03 -0.02 13 6 -0.04 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.02 -0.03 0.00 0.00 0.00 -0.04 0.03 -0.05 15 8 0.05 -0.37 0.31 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.05 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 19 8 -0.01 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.20 0.67 0.41 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 24 8 0.00 0.00 0.00 -0.13 -0.44 -0.26 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.15 -0.02 0.14 0.00 0.00 0.00 0.00 0.00 0.01 57 1 -0.12 0.02 0.02 0.00 0.00 0.00 -0.08 -0.01 -0.10 58 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.14 0.02 0.03 59 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.14 -0.04 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.06 -0.15 61 1 0.00 0.00 0.00 0.14 0.08 0.08 0.00 0.00 0.00 62 1 0.02 0.02 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 63 1 0.01 0.00 0.01 0.07 0.00 0.03 0.00 0.00 0.00 64 1 0.00 -0.02 -0.01 0.01 -0.09 0.05 0.00 0.00 0.00 65 1 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.01 -0.03 0.05 0.00 0.00 0.00 69 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 70 1 0.03 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 -0.05 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 72 1 0.04 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 -0.01 73 1 0.04 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.05 74 1 -0.04 0.04 0.06 0.00 0.00 0.00 -0.01 0.04 0.01 75 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 76 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.06 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.03 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.03 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 93 1 0.01 0.04 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 97 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 99 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 104 1 0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 105 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 111 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 277 278 279 ?A ?A ?A Frequencies -- 3020.6761 3070.2996 3070.7523 Red. masses -- 1.0797 1.0403 1.0523 Frc consts -- 5.8047 5.7782 5.8464 IR Inten -- 20.8887 11.7507 70.5165 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 56 1 0.05 0.98 0.14 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.08 -0.01 -0.03 0.55 -0.04 58 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.05 59 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.01 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.03 61 1 0.00 0.00 0.00 0.02 0.00 -0.03 -0.01 0.00 0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.03 -0.27 -0.10 0.00 0.03 0.01 64 1 0.02 0.00 0.00 0.31 0.07 0.04 -0.04 -0.01 -0.01 65 1 -0.01 0.00 0.02 -0.16 0.02 0.27 0.02 0.00 -0.04 66 1 -0.01 0.00 0.00 0.49 0.47 0.02 -0.05 -0.05 0.00 67 1 0.01 0.00 0.00 -0.33 0.15 -0.13 0.03 -0.02 0.01 68 1 0.00 0.00 0.00 0.08 -0.21 -0.17 -0.01 0.02 0.02 69 1 0.03 -0.01 0.01 0.06 -0.03 0.02 -0.04 0.02 -0.01 70 1 0.00 -0.06 -0.01 0.00 0.05 0.01 0.00 -0.03 -0.01 71 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 0.02 0.01 -0.02 72 1 0.00 0.00 0.00 0.03 0.01 -0.02 0.24 0.08 -0.12 73 1 0.00 0.00 0.00 0.00 -0.07 0.00 -0.02 -0.52 0.03 74 1 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.20 0.10 -0.14 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.01 0.00 0.01 0.22 0.05 0.16 110 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.15 0.22 -0.02 111 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.10 -0.08 -0.28 112 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 113 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 280 281 282 ?A ?A ?A Frequencies -- 3070.9196 3071.1341 3072.8696 Red. masses -- 1.0413 1.0356 1.0383 Frc consts -- 5.7860 5.7549 5.7767 IR Inten -- 20.6053 19.3690 1.2382 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 28 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 55 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 -0.30 0.02 0.00 0.05 0.00 0.00 0.01 0.00 58 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 64 1 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 65 1 -0.01 0.00 0.01 0.02 0.00 -0.03 0.00 0.00 0.00 66 1 0.02 0.02 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 67 1 -0.01 0.00 0.00 0.03 -0.01 0.01 0.00 0.00 0.00 68 1 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 0.00 69 1 0.05 -0.02 0.01 0.60 -0.31 0.19 0.00 0.00 0.00 70 1 0.00 0.04 0.01 0.02 0.52 0.09 0.00 0.00 0.00 71 1 -0.03 -0.01 0.02 -0.36 -0.18 0.23 0.00 0.00 0.00 72 1 -0.14 -0.05 0.07 0.02 0.01 -0.01 0.00 0.00 0.00 73 1 0.01 0.30 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 74 1 0.12 -0.06 0.08 -0.02 0.01 -0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 109 1 0.38 0.09 0.28 -0.02 0.00 -0.01 0.02 0.00 0.01 110 1 -0.26 0.40 -0.03 0.01 -0.02 0.00 -0.01 0.01 0.00 111 1 0.17 -0.14 -0.50 -0.01 0.01 0.02 0.01 -0.01 -0.02 112 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.27 0.26 -0.23 113 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.27 -0.15 0.55 114 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.11 -0.54 -0.33 283 284 285 ?A ?A ?A Frequencies -- 3073.5237 3076.7572 3080.7688 Red. masses -- 1.0378 1.0301 1.0638 Frc consts -- 5.7760 5.7455 5.9488 IR Inten -- 24.3670 43.3126 38.4190 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 -0.08 0.01 -0.04 0.71 -0.06 58 1 0.00 0.00 0.00 0.01 -0.32 -0.53 0.00 -0.06 -0.10 59 1 0.00 0.00 0.00 -0.03 0.59 -0.11 -0.01 0.11 -0.02 60 1 0.00 0.00 0.00 -0.34 -0.13 0.26 -0.06 -0.02 0.05 61 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.14 -0.03 -0.24 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.04 -0.43 -0.17 0.00 0.00 0.00 0.00 0.01 0.00 64 1 0.52 0.12 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 65 1 -0.22 0.03 0.39 0.00 0.00 0.00 -0.01 0.00 0.03 66 1 -0.34 -0.32 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 67 1 0.18 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.05 0.13 0.11 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 0.00 0.00 0.08 0.03 -0.04 -0.27 -0.09 0.13 73 1 0.00 -0.01 0.00 -0.01 -0.15 0.01 0.02 0.42 -0.01 74 1 -0.01 0.00 0.00 -0.07 0.03 -0.05 0.22 -0.11 0.15 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 286 287 288 ?A ?A ?A Frequencies -- 3081.0917 3137.6040 3142.6905 Red. masses -- 1.0831 1.1028 1.1025 Frc consts -- 6.0582 6.3965 6.4157 IR Inten -- 14.1809 1.2536 1.1802 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.08 54 6 0.00 0.00 0.00 -0.03 -0.03 -0.08 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.21 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.48 0.12 0.81 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.05 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.09 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.07 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.10 0.32 110 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.16 0.24 -0.03 111 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.25 0.19 0.69 112 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.30 -0.18 0.61 0.00 0.00 -0.01 114 1 0.00 0.00 0.00 0.11 0.60 0.35 0.00 -0.01 -0.01 289 290 291 ?A ?A ?A Frequencies -- 3144.5801 3145.9706 3149.2978 Red. masses -- 1.0987 1.1016 1.1016 Frc consts -- 6.4009 6.4236 6.4374 IR Inten -- 42.2306 20.2775 8.9578 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.05 0.00 0.02 0.00 0.00 0.00 -0.06 -0.06 -0.01 26 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.03 0.01 0.02 27 6 0.00 0.00 0.00 0.06 -0.07 -0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.05 0.01 0.00 -0.01 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.04 -0.01 -0.06 0.00 0.00 0.00 0.02 0.00 -0.02 62 1 -0.07 0.07 -0.01 0.00 0.00 0.00 0.04 -0.03 0.01 63 1 -0.01 0.00 0.01 0.00 0.03 0.01 0.04 0.57 0.21 64 1 0.38 0.08 0.06 0.01 0.00 0.00 0.63 0.13 0.09 65 1 0.19 -0.03 -0.35 -0.01 0.00 0.01 0.08 -0.02 -0.16 66 1 0.31 0.31 0.01 -0.01 -0.01 0.00 -0.14 -0.14 -0.01 67 1 0.55 -0.27 0.22 -0.02 0.01 -0.01 -0.27 0.13 -0.11 68 1 -0.08 0.17 0.14 0.00 -0.01 -0.01 0.05 -0.10 -0.08 69 1 -0.01 0.01 0.00 -0.58 0.29 -0.20 0.02 -0.01 0.01 70 1 0.00 0.02 0.00 0.05 0.65 0.12 0.00 -0.03 -0.01 71 1 0.01 0.00 0.00 -0.21 -0.13 0.15 0.00 0.00 0.00 72 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.04 0.03 0.02 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 292 293 294 ?A ?A ?A Frequencies -- 3150.6103 3151.8122 3154.1279 Red. masses -- 1.1046 1.1077 1.0997 Frc consts -- 6.4600 6.4830 6.4457 IR Inten -- 0.5697 17.8423 8.3649 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.09 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 0.04 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.08 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.03 -0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 58 1 0.00 0.00 0.00 -0.02 0.35 0.61 0.00 0.01 0.02 59 1 0.00 0.00 0.00 -0.03 0.69 -0.14 0.00 0.03 -0.01 60 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 72 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.60 0.19 -0.30 73 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 0.61 -0.02 74 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.28 0.11 -0.19 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 -0.47 -0.12 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 110 1 -0.42 0.65 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 111 1 -0.04 0.03 0.15 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 295 296 297 ?A ?A ?A Frequencies -- 3156.6625 3162.1826 3170.4389 Red. masses -- 1.1004 1.1022 1.1032 Frc consts -- 6.4601 6.4936 6.5335 IR Inten -- 12.4326 19.1706 2.8308 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 -0.06 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 0.05 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.01 56 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.05 0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.04 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.06 0.53 0.19 0.00 -0.02 -0.01 0.00 0.00 0.00 64 1 -0.08 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 65 1 -0.34 0.04 0.61 0.02 0.00 -0.03 0.00 0.00 0.00 66 1 0.13 0.13 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 67 1 0.25 -0.13 0.10 -0.03 0.02 -0.01 0.00 0.00 0.00 68 1 -0.06 0.12 0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 69 1 0.01 -0.01 0.01 0.12 -0.08 0.05 0.00 0.00 0.00 70 1 0.00 0.02 0.00 0.01 0.50 0.10 0.00 0.00 0.00 71 1 0.04 0.02 -0.03 0.64 0.31 -0.43 0.00 0.00 0.00 72 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.04 0.03 0.02 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.52 -0.46 113 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.07 -0.26 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.25 0.16 298 299 300 ?A ?A ?A Frequencies -- 3175.6028 3183.3711 3185.7997 Red. masses -- 1.1030 1.1073 1.0920 Frc consts -- 6.5536 6.6116 6.5302 IR Inten -- 5.8366 15.3510 9.2838 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.09 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 -0.01 0.00 -0.17 -0.26 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.03 0.32 -0.05 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.67 0.27 -0.53 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.56 -0.52 0.11 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.07 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.07 -0.06 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.43 0.36 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.46 0.16 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.02 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.63 -0.29 0.45 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 301 302 303 ?A ?A ?A Frequencies -- 3191.3238 3195.7625 3203.5678 Red. masses -- 1.0830 1.0880 1.0486 Frc consts -- 6.4985 6.5470 6.3406 IR Inten -- 94.3646 20.6202 46.4731 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.08 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.07 -0.01 0.04 0.00 0.00 0.00 0.02 0.00 -0.01 45 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.00 -0.27 0.94 -0.13 0.00 0.01 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.07 0.06 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 67 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.05 0.03 -0.02 68 1 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 0.07 0.06 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 70 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.85 0.09 -0.42 -0.01 0.00 0.00 -0.22 -0.02 0.11 85 1 0.02 -0.04 -0.08 0.00 0.00 0.01 0.08 -0.16 -0.30 86 1 0.18 0.11 0.08 -0.01 -0.01 -0.01 0.63 0.40 0.28 87 1 -0.08 0.06 -0.02 0.01 0.00 0.00 -0.29 0.24 -0.06 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 98 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 99 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 100 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 102 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 110 1 0.00 0.00 0.00 -0.06 0.09 -0.01 0.00 0.00 0.00 111 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 113 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 304 305 306 ?A ?A ?A Frequencies -- 3204.1278 3232.9529 3241.9099 Red. masses -- 1.0942 1.0812 1.0482 Frc consts -- 6.6188 6.6579 6.4905 IR Inten -- 35.9882 26.2781 27.4074 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.04 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.04 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.07 0.02 0.03 0.03 -0.01 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.05 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.45 0.41 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.33 0.16 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.19 0.48 0.41 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.83 -0.26 -0.32 -0.31 0.10 0.12 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 84 1 0.05 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.10 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.04 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.12 -0.02 -0.12 -0.30 -0.06 -0.29 92 1 0.00 0.00 0.00 0.10 -0.04 -0.04 0.37 -0.12 -0.15 93 1 0.00 0.00 0.00 -0.07 -0.15 0.25 -0.17 -0.38 0.60 94 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 96 1 0.00 0.00 0.00 -0.03 0.01 0.01 0.01 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 307 308 309 ?A ?A ?A Frequencies -- 3270.0461 3282.6363 3288.7692 Red. masses -- 1.0868 1.0395 1.0376 Frc consts -- 6.8473 6.5996 6.6123 IR Inten -- 23.6203 4.5610 6.7148 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.06 -0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.04 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.01 0.00 0.00 -0.02 0.04 0.03 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.75 0.63 -0.09 0.09 0.08 -0.01 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.17 -0.29 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.45 -0.01 -0.30 99 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.60 0.20 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 101 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 102 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 103 1 0.00 -0.03 0.07 -0.02 0.21 -0.46 0.00 0.00 0.00 104 1 -0.10 0.05 -0.02 0.62 -0.30 0.09 0.00 0.00 0.00 105 1 0.01 0.02 0.00 -0.36 -0.34 0.05 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 310 311 312 ?A ?A ?A Frequencies -- 3292.5331 3302.4175 3303.7314 Red. masses -- 1.0367 1.0866 1.0369 Frc consts -- 6.6214 6.9820 6.6677 IR Inten -- 2.3266 12.8229 1.5225 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.07 0.05 -0.02 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.79 -0.54 0.19 -0.01 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.09 0.08 -0.02 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.03 -0.04 -0.05 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.10 0.07 -0.04 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.02 -0.05 0.05 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.09 -0.38 95 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.58 0.14 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 -0.15 -0.21 97 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 100 1 -0.35 -0.16 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 101 1 -0.02 -0.40 0.47 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.51 0.02 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 313 314 315 ?A ?A ?A Frequencies -- 3309.9690 3311.3142 3360.8471 Red. masses -- 1.0369 1.0379 1.0939 Frc consts -- 6.6934 6.7054 7.2800 IR Inten -- 1.5346 2.7642 22.2924 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.06 46 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.12 -0.08 0.03 0.09 -0.06 0.02 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.24 0.46 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.26 0.18 87 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.48 -0.42 0.10 88 1 0.00 0.00 0.00 -0.22 0.28 0.44 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.45 -0.30 0.18 -0.01 0.01 0.00 90 1 0.00 0.00 0.00 0.17 0.38 -0.40 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 -0.03 -0.25 0.52 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.45 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.08 -0.40 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 316 317 318 ?A ?A ?A Frequencies -- 3392.4173 3429.9468 3435.8750 Red. masses -- 1.0992 1.1077 1.1042 Frc consts -- 7.4535 7.6781 7.6803 IR Inten -- 14.2994 9.8512 7.6236 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.05 -0.06 -0.05 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 -0.05 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.04 0.03 -0.01 0.00 0.00 0.00 79 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.19 0.34 0.66 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.48 0.41 -0.11 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.47 0.10 0.44 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.40 0.15 0.15 0.00 0.00 0.00 0.00 0.00 0.00 93 1 -0.14 -0.31 0.49 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.23 0.52 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.62 -0.31 0.09 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.29 -0.04 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 107 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 319 320 321 ?A ?A ?A Frequencies -- 3444.5211 3448.9608 3451.5760 Red. masses -- 1.0902 1.1062 1.1070 Frc consts -- 7.6210 7.7528 7.7702 IR Inten -- 0.4917 9.0970 8.1534 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.06 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 34 6 0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.02 -0.07 -0.06 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.16 -0.04 -0.16 0.00 0.00 0.00 0.05 0.01 0.05 76 1 0.67 -0.16 -0.11 0.00 0.00 0.00 -0.14 0.03 0.02 77 1 -0.19 0.26 0.58 0.00 0.00 0.00 0.00 0.00 0.01 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.02 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.05 0.01 0.05 0.00 0.00 0.00 0.42 0.09 0.42 92 1 0.07 -0.03 -0.03 0.00 0.00 0.00 0.68 -0.25 -0.28 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.06 94 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 95 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 96 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 97 1 0.00 0.00 0.00 0.32 0.12 0.23 0.00 0.00 0.00 98 1 0.00 0.00 0.00 -0.39 -0.01 0.26 0.00 0.00 0.00 99 1 0.00 0.00 0.00 -0.13 0.68 0.22 0.00 0.00 0.00 100 1 0.00 0.00 0.00 -0.10 -0.05 -0.11 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.01 0.14 -0.16 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.08 0.00 -0.03 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 322 323 324 ?A ?A ?A Frequencies -- 3452.9958 3453.2706 3459.2120 Red. masses -- 1.0907 1.1055 1.0964 Frc consts -- 7.6620 7.7676 7.7297 IR Inten -- 0.6832 16.5300 5.3382 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.06 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.03 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 40 6 -0.05 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 50 6 0.00 0.00 0.01 0.00 0.03 -0.09 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.09 0.34 76 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.11 0.07 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.27 0.62 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.38 -0.18 -0.38 -0.06 -0.03 -0.06 0.00 0.00 0.00 81 1 0.54 0.49 -0.20 0.09 0.08 -0.03 0.00 0.00 0.00 82 1 -0.02 -0.08 0.25 0.00 -0.01 0.04 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.04 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 0.03 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 97 1 0.00 0.00 0.00 0.10 0.04 0.07 0.00 0.00 0.00 98 1 0.03 0.00 -0.02 -0.11 0.00 0.07 0.00 0.00 0.00 99 1 0.00 -0.03 -0.01 -0.04 0.20 0.06 0.00 0.00 0.00 100 1 -0.05 -0.03 -0.06 0.32 0.15 0.35 0.00 0.00 0.00 101 1 0.00 0.08 -0.09 -0.03 -0.48 0.55 0.00 0.00 0.00 102 1 0.05 0.00 -0.02 -0.31 0.00 0.11 0.00 0.00 0.00 103 1 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 104 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 325 326 327 ?A ?A ?A Frequencies -- 3467.2880 3468.4163 3471.3632 Red. masses -- 1.1011 1.1032 1.1073 Frc consts -- 7.7992 7.8195 7.8618 IR Inten -- 3.5446 8.0824 3.5536 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.04 -0.02 -0.04 0.03 0.01 0.03 0.00 0.00 0.00 40 6 -0.02 -0.02 0.01 0.02 0.02 -0.01 0.00 0.00 0.00 41 6 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 49 6 -0.06 -0.01 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.02 0.07 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 80 1 0.39 0.18 0.40 -0.33 -0.15 -0.33 0.00 0.00 0.00 81 1 0.22 0.20 -0.08 -0.23 -0.21 0.09 0.00 0.00 0.00 82 1 -0.03 -0.11 0.36 0.02 0.07 -0.21 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.06 0.29 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.77 0.18 96 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.10 0.15 97 1 0.35 0.14 0.26 0.41 0.17 0.30 0.00 0.00 0.00 98 1 0.35 0.00 -0.24 0.42 0.00 -0.29 0.00 0.00 0.00 99 1 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 100 1 -0.04 -0.02 -0.05 -0.08 -0.04 -0.09 0.00 0.00 0.00 101 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 102 1 -0.08 0.00 0.03 -0.14 0.00 0.06 0.00 0.00 0.00 103 1 0.00 -0.03 0.08 0.00 0.03 -0.08 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 1 -0.06 -0.06 0.01 0.06 0.06 -0.01 0.00 0.00 0.00 106 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 107 1 -0.02 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 108 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 328 329 330 ?A ?A ?A Frequencies -- 3471.9448 3472.0308 3473.1705 Red. masses -- 1.1001 1.1077 1.1073 Frc consts -- 7.8132 7.8675 7.8698 IR Inten -- 9.3513 3.3298 2.1848 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.00 -0.09 -0.02 -0.01 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 0.05 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.56 0.16 0.57 0.04 0.01 0.04 0.00 0.00 0.00 76 1 0.47 -0.11 -0.08 0.03 -0.01 -0.01 0.00 0.00 0.00 77 1 0.06 -0.09 -0.20 0.00 -0.01 -0.01 0.00 0.00 0.00 78 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.09 0.04 0.09 81 1 0.00 0.00 0.00 -0.03 -0.03 0.01 0.02 0.02 -0.01 82 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.09 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 84 1 0.00 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.03 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.09 0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 97 1 -0.01 0.00 -0.01 0.13 0.05 0.09 -0.01 -0.01 -0.01 98 1 -0.01 0.00 0.01 0.12 0.00 -0.08 -0.01 0.00 0.01 99 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 100 1 -0.03 -0.01 -0.03 0.39 0.18 0.45 -0.01 0.00 -0.01 101 1 0.00 0.00 0.00 -0.01 0.06 -0.08 0.00 0.00 0.00 102 1 -0.05 0.00 0.02 0.68 0.02 -0.27 -0.01 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 0.25 -0.57 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 0.01 105 1 0.00 0.00 0.00 0.01 0.01 0.00 0.53 0.51 -0.06 106 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.09 107 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.07 0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 331 332 333 ?A ?A ?A Frequencies -- 3478.4617 3479.0326 3480.1027 Red. masses -- 1.1075 1.1067 1.0995 Frc consts -- 7.8950 7.8921 7.8456 IR Inten -- 1.5613 3.2639 8.3504 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 40 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.03 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 -0.07 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.09 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.05 -0.07 0.03 0.01 0.01 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.15 -0.07 -0.15 81 1 0.00 0.00 0.00 -0.05 -0.05 0.02 -0.32 -0.29 0.12 82 1 0.00 0.00 0.00 -0.02 -0.05 0.18 -0.07 -0.24 0.79 83 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.01 -0.01 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.49 0.12 0.48 -0.01 0.00 -0.01 0.00 0.00 0.00 95 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.62 -0.18 -0.27 -0.02 0.00 0.01 0.00 0.00 0.00 97 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.02 -0.03 98 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 0.03 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 103 1 0.00 0.00 0.00 0.00 0.03 -0.07 0.00 -0.01 0.03 104 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 105 1 0.00 0.00 0.00 0.07 0.07 -0.01 -0.03 -0.03 0.00 106 1 0.00 0.01 -0.01 0.03 0.23 -0.50 0.00 -0.04 0.10 107 1 0.02 0.01 0.00 0.59 0.49 0.00 -0.11 -0.09 0.00 108 1 0.00 0.00 0.00 -0.04 0.15 0.16 0.01 -0.03 -0.03 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 334 335 336 ?A ?A ?A Frequencies -- 3480.2668 3481.8419 3481.9257 Red. masses -- 1.1068 1.1078 1.1073 Frc consts -- 7.8982 7.9125 7.9093 IR Inten -- 1.2044 1.1216 3.1072 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.07 -0.05 -0.05 -0.01 0.06 -0.08 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.09 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.09 -0.02 -0.09 0.06 0.02 0.06 0.00 0.00 0.00 76 1 -0.04 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 77 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 78 1 -0.03 0.02 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.30 0.39 0.60 -0.10 0.13 0.18 0.00 0.00 0.00 89 1 -0.45 0.30 -0.19 0.44 -0.29 0.17 -0.01 0.01 0.00 90 1 -0.05 -0.13 0.13 -0.24 -0.51 0.54 0.00 0.01 -0.01 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 106 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.26 0.51 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.12 -0.01 108 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.12 0.56 0.54 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 114 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 12 and mass 23.98505 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 1 and mass 1.00783 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 1 and mass 1.00783 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 1 and mass 1.00783 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 1 and mass 1.00783 Atom 83 has atomic number 1 and mass 1.00783 Atom 84 has atomic number 1 and mass 1.00783 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 1 and mass 1.00783 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 1 and mass 1.00783 Atom 94 has atomic number 1 and mass 1.00783 Atom 95 has atomic number 1 and mass 1.00783 Atom 96 has atomic number 1 and mass 1.00783 Atom 97 has atomic number 1 and mass 1.00783 Atom 98 has atomic number 1 and mass 1.00783 Atom 99 has atomic number 1 and mass 1.00783 Atom100 has atomic number 1 and mass 1.00783 Atom101 has atomic number 1 and mass 1.00783 Atom102 has atomic number 1 and mass 1.00783 Atom103 has atomic number 1 and mass 1.00783 Atom104 has atomic number 1 and mass 1.00783 Atom105 has atomic number 1 and mass 1.00783 Atom106 has atomic number 1 and mass 1.00783 Atom107 has atomic number 1 and mass 1.00783 Atom108 has atomic number 1 and mass 1.00783 Atom109 has atomic number 1 and mass 1.00783 Atom110 has atomic number 1 and mass 1.00783 Atom111 has atomic number 1 and mass 1.00783 Atom112 has atomic number 1 and mass 1.00783 Atom113 has atomic number 1 and mass 1.00783 Atom114 has atomic number 1 and mass 1.00783 Molecular mass: 760.41493 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X 0.99995 -0.00953 -0.00390 Y 0.00949 0.99991 -0.00986 Z 0.00400 0.00982 0.99994 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. WARNING-- ASSUMPTION OF CLASSICAL BEHAVIOR FOR ROTATION MAY CAUSE SIGNIFICANT ERROR ROTATIONAL TEMPERATURES (KELVIN) 0.00330 0.00230 0.00195 ROTATIONAL CONSTANTS (GHZ) 0.06873 0.04784 0.04053 1 IMAGINARY FREQUENCIES IGNORED. Zero-point vibrational energy 2643155.6 (Joules/Mol) 631.72935 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 101 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 20.66 26.53 36.68 40.04 50.85 (KELVIN) 55.20 63.18 69.77 73.69 78.59 82.08 86.27 99.60 101.64 106.44 111.04 114.00 126.46 128.59 130.93 143.05 154.01 157.74 160.91 167.60 175.66 190.00 193.61 197.85 206.69 210.84 214.06 219.55 223.34 228.97 236.10 240.94 254.71 259.19 273.66 283.09 296.16 306.59 308.86 313.50 322.00 326.03 330.64 339.34 340.91 345.42 351.43 357.73 359.23 361.72 372.00 375.19 385.29 391.07 397.74 400.05 411.57 415.60 423.50 441.14 452.78 459.72 467.24 468.93 472.65 483.36 491.54 500.11 508.92 522.09 551.79 564.97 616.68 623.04 630.00 634.41 645.27 647.99 651.99 658.93 665.11 667.03 692.28 696.29 732.30 764.52 768.52 789.58 792.02 805.89 807.43 816.95 824.69 841.87 877.59 888.10 922.40 924.64 933.07 936.35 952.63 957.53 962.48 978.79 982.66 1047.30 1060.39 1068.93 1075.49 1084.52 1110.86 1124.05 1144.76 1158.60 1185.34 1212.14 1217.98 1228.05 1230.82 1232.98 1238.83 1243.02 1285.18 1329.50 1340.69 1363.25 1369.18 1376.33 1384.03 1390.40 1396.13 1405.28 1430.25 1433.87 1443.16 1444.43 1448.86 1451.50 1453.05 1457.43 1473.46 1484.34 1489.74 1494.42 1499.23 1501.16 1503.16 1505.12 1525.48 1531.40 1543.71 1545.89 1551.61 1571.06 1587.26 1606.75 1608.03 1611.84 1613.98 1620.40 1642.37 1644.95 1645.30 1650.17 1659.11 1681.97 1692.17 1704.83 1705.27 1737.67 1739.71 1741.00 1748.26 1751.67 1756.56 1769.15 1771.08 1790.44 1794.73 1801.63 1813.46 1820.26 1841.20 1842.73 1861.09 1862.87 1865.69 1873.59 1881.50 1885.70 1911.98 1921.66 1926.79 1933.16 1936.27 1957.23 1983.66 2000.00 2009.24 2011.03 2021.33 2046.00 2053.49 2055.04 2059.89 2061.56 2064.82 2070.33 2072.09 2072.78 2076.12 2083.89 2084.00 2087.48 2095.79 2122.78 2149.44 2153.86 2176.59 2176.88 2179.93 2180.57 2184.03 2191.43 2192.94 2194.92 2195.42 2197.14 2202.72 2206.79 2210.71 2215.81 2217.74 2218.04 2221.57 2229.51 2232.44 2234.25 2253.64 2257.51 2257.95 2263.01 2265.33 2265.82 2282.19 2306.82 2329.43 2334.99 2354.49 2371.75 2386.25 2390.35 2392.95 2401.16 2403.96 2406.44 2415.90 2418.55 2419.07 2420.43 2423.45 2424.12 2429.85 2433.05 2436.46 2446.92 2455.98 2537.91 2649.20 2653.77 4346.05 4417.45 4418.10 4418.34 4418.65 4421.15 4422.09 4426.74 4432.51 4432.98 4514.29 4521.60 4524.32 4526.32 4531.11 4533.00 4534.73 4538.06 4541.71 4549.65 4561.53 4568.96 4580.13 4583.63 4591.58 4597.96 4609.19 4610.00 4651.47 4664.36 4704.84 4722.95 4731.78 4737.19 4751.41 4753.31 4762.28 4764.22 4835.48 4880.90 4934.90 4943.43 4955.87 4962.26 4966.02 4968.06 4968.46 4977.01 4988.63 4990.25 4994.49 4995.33 4995.45 4997.09 5004.70 5005.52 5007.06 5007.30 5009.57 5009.69 Zero-point correction= 1.006725 (Hartree/Particle) Thermal correction to Energy= 1.065791 Thermal correction to Enthalpy= 1.066735 Thermal correction to Gibbs Free Energy= 0.913058 Sum of electronic and zero-point Energies= -2611.178685 Sum of electronic and thermal Energies= -2611.119618 Sum of electronic and thermal Enthalpies= -2611.118674 Sum of electronic and thermal Free Energies= -2611.272352 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 668.794 220.215 323.441 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 45.765 ROTATIONAL 0.889 2.981 39.020 VIBRATIONAL 667.017 214.253 238.656 VIBRATION 1 0.593 1.986 7.292 VIBRATION 2 0.593 1.986 6.796 VIBRATION 3 0.593 1.985 6.152 VIBRATION 4 0.593 1.984 5.978 VIBRATION 5 0.594 1.982 5.504 VIBRATION 6 0.594 1.982 5.342 VIBRATION 7 0.595 1.980 5.074 VIBRATION 8 0.595 1.978 4.878 VIBRATION 9 0.596 1.977 4.770 VIBRATION 10 0.596 1.976 4.643 VIBRATION 11 0.596 1.975 4.557 VIBRATION 12 0.597 1.973 4.459 VIBRATION 13 0.598 1.969 4.175 VIBRATION 14 0.598 1.968 4.135 VIBRATION 15 0.599 1.966 4.045 VIBRATION 16 0.599 1.964 3.962 VIBRATION 17 0.600 1.963 3.910 VIBRATION 18 0.601 1.958 3.706 VIBRATION 19 0.602 1.957 3.674 VIBRATION 20 0.602 1.956 3.638 VIBRATION 21 0.604 1.950 3.466 VIBRATION 22 0.606 1.944 3.322 VIBRATION 23 0.606 1.942 3.275 VIBRATION 24 0.607 1.940 3.237 VIBRATION 25 0.608 1.936 3.158 VIBRATION 26 0.610 1.931 3.067 VIBRATION 27 0.612 1.921 2.916 VIBRATION 28 0.613 1.919 2.880 VIBRATION 29 0.614 1.916 2.838 VIBRATION 30 0.616 1.910 2.755 VIBRATION 31 0.617 1.906 2.717 VIBRATION 32 0.618 1.904 2.688 VIBRATION 33 0.619 1.900 2.640 VIBRATION 34 0.620 1.897 2.607 VIBRATION 35 0.621 1.892 2.560 VIBRATION 36 0.623 1.887 2.502 VIBRATION 37 0.624 1.883 2.464 VIBRATION 38 0.628 1.871 2.360 VIBRATION 39 0.629 1.867 2.327 VIBRATION 40 0.634 1.853 2.226 VIBRATION 41 0.636 1.844 2.163 VIBRATION 42 0.640 1.832 2.080 VIBRATION 43 0.644 1.821 2.017 VIBRATION 44 0.645 1.819 2.004 VIBRATION 45 0.646 1.814 1.977 VIBRATION 46 0.649 1.805 1.928 VIBRATION 47 0.650 1.800 1.906 VIBRATION 48 0.652 1.795 1.880 VIBRATION 49 0.655 1.786 1.834 VIBRATION 50 0.656 1.784 1.826 VIBRATION 51 0.657 1.779 1.802 VIBRATION 52 0.660 1.772 1.772 VIBRATION 53 0.662 1.765 1.740 VIBRATION 54 0.662 1.763 1.733 VIBRATION 55 0.663 1.760 1.721 VIBRATION 56 0.667 1.748 1.672 VIBRATION 57 0.669 1.745 1.657 VIBRATION 58 0.673 1.732 1.610 VIBRATION 59 0.675 1.725 1.585 VIBRATION 60 0.678 1.717 1.556 VIBRATION 61 0.679 1.714 1.546 VIBRATION 62 0.684 1.700 1.497 VIBRATION 63 0.685 1.694 1.481 VIBRATION 64 0.689 1.684 1.449 VIBRATION 65 0.697 1.661 1.381 VIBRATION 66 0.702 1.646 1.338 VIBRATION 67 0.705 1.636 1.313 VIBRATION 68 0.709 1.626 1.286 VIBRATION 69 0.710 1.624 1.280 VIBRATION 70 0.712 1.619 1.267 VIBRATION 71 0.717 1.604 1.231 VIBRATION 72 0.721 1.592 1.205 VIBRATION 73 0.725 1.580 1.177 VIBRATION 74 0.730 1.568 1.150 VIBRATION 75 0.737 1.549 1.110 VIBRATION 76 0.753 1.505 1.025 VIBRATION 77 0.760 1.486 0.990 VIBRATION 78 0.790 1.408 0.863 VIBRATION 79 0.794 1.398 0.849 VIBRATION 80 0.798 1.388 0.833 VIBRATION 81 0.801 1.381 0.824 VIBRATION 82 0.808 1.364 0.800 VIBRATION 83 0.809 1.360 0.795 VIBRATION 84 0.812 1.354 0.786 VIBRATION 85 0.816 1.343 0.772 VIBRATION 86 0.820 1.334 0.760 VIBRATION 87 0.821 1.331 0.756 VIBRATION 88 0.837 1.292 0.707 VIBRATION 89 0.840 1.286 0.700 VIBRATION 90 0.864 1.230 0.636 VIBRATION 91 0.886 1.181 0.584 VIBRATION 92 0.889 1.174 0.578 VIBRATION 93 0.904 1.142 0.547 VIBRATION 94 0.906 1.139 0.543 VIBRATION 95 0.916 1.118 0.524 VIBRATION 96 0.917 1.115 0.521 VIBRATION 97 0.924 1.101 0.508 VIBRATION 98 0.929 1.089 0.498 VIBRATION 99 0.942 1.064 0.476 VIBRATION100 0.969 1.011 0.433 VIBRATION101 0.977 0.995 0.421 Q LOG10(Q) LN(Q) TOTAL BOT 0.000000D+00 -419.974679 -967.027435 TOTAL V=0 0.121183D+44 43.083441 99.203290 VIB (BOT) 0.000000D+00 -436.766824 -1005.692779 VIB (BOT) 1 0.144264D+02 1.159159 2.669063 VIB (BOT) 2 0.112356D+02 1.050596 2.419086 VIB (BOT) 3 0.812328D+01 0.909732 2.094734 VIB (BOT) 4 0.744016D+01 0.871582 2.006892 VIB (BOT) 5 0.585580D+01 0.767586 1.767432 VIB (BOT) 6 0.539358D+01 0.731877 1.685209 VIB (BOT) 7 0.471026D+01 0.673045 1.549743 VIB (BOT) 8 0.426336D+01 0.629752 1.450058 VIB (BOT) 9 0.403577D+01 0.605927 1.395198 VIB (BOT) 10 0.378260D+01 0.577790 1.330411 VIB (BOT) 11 0.362094D+01 0.558822 1.286734 VIB (BOT) 12 0.344405D+01 0.537070 1.236648 VIB (BOT) 13 0.297975D+01 0.474180 1.091839 VIB (BOT) 14 0.291930D+01 0.465279 1.071344 VIB (BOT) 15 0.278642D+01 0.445046 1.024756 VIB (BOT) 16 0.266973D+01 0.426468 0.981978 VIB (BOT) 17 0.259945D+01 0.414882 0.955300 VIB (BOT) 18 0.234017D+01 0.369248 0.850225 VIB (BOT) 19 0.230069D+01 0.361858 0.833209 VIB (BOT) 20 0.225889D+01 0.353896 0.814875 VIB (BOT) 21 0.206441D+01 0.314796 0.724844 VIB (BOT) 22 0.191451D+01 0.282057 0.649459 VIB (BOT) 23 0.186823D+01 0.271429 0.624989 VIB (BOT) 24 0.183058D+01 0.262589 0.604632 VIB (BOT) 25 0.175577D+01 0.244468 0.562909 VIB (BOT) 26 0.167306D+01 0.223511 0.514652 VIB (BOT) 27 0.154294D+01 0.188349 0.433690 VIB (BOT) 28 0.151319D+01 0.179892 0.414217 VIB (BOT) 29 0.147965D+01 0.170159 0.391805 VIB (BOT) 30 0.141404D+01 0.150463 0.346454 VIB (BOT) 31 0.138508D+01 0.141475 0.325758 VIB (BOT) 32 0.136338D+01 0.134615 0.309964 VIB (BOT) 33 0.132783D+01 0.123142 0.283545 VIB (BOT) 34 0.130425D+01 0.115362 0.265630 VIB (BOT) 35 0.127066D+01 0.104029 0.239537 VIB (BOT) 36 0.123042D+01 0.090054 0.207358 VIB (BOT) 37 0.120439D+01 0.080765 0.185969 VIB (BOT) 38 0.113570D+01 0.055264 0.127249 VIB (BOT) 39 0.111486D+01 0.047222 0.108732 VIB (BOT) 40 0.105216D+01 0.022083 0.050849 VIB (BOT) 41 0.101467D+01 0.006324 0.014562 VIB (BOT) 42 0.966503D+00 -0.014797 -0.034070 VIB (BOT) 43 0.930900D+00 -0.031097 -0.071604 VIB (BOT) 44 0.923481D+00 -0.034572 -0.079605 VIB (BOT) 45 0.908607D+00 -0.041624 -0.095842 VIB (BOT) 46 0.882416D+00 -0.054326 -0.125091 VIB (BOT) 47 0.870464D+00 -0.060249 -0.138729 VIB (BOT) 48 0.857121D+00 -0.066958 -0.154176 VIB (BOT) 49 0.832924D+00 -0.079395 -0.182813 VIB (BOT) 50 0.828675D+00 -0.081616 -0.187928 VIB (BOT) 51 0.816694D+00 -0.087941 -0.202491 VIB (BOT) 52 0.801186D+00 -0.096267 -0.221663 VIB (BOT) 53 0.785484D+00 -0.104863 -0.241455 VIB (BOT) 54 0.781817D+00 -0.106895 -0.246134 VIB (BOT) 55 0.775799D+00 -0.110251 -0.253861 VIB (BOT) 56 0.751761D+00 -0.123920 -0.285337 VIB (BOT) 57 0.744559D+00 -0.128101 -0.294963 VIB (BOT) 58 0.722494D+00 -0.141166 -0.325046 VIB (BOT) 59 0.710362D+00 -0.148521 -0.341981 VIB (BOT) 60 0.696786D+00 -0.156901 -0.361277 VIB (BOT) 61 0.692175D+00 -0.159784 -0.367916 VIB (BOT) 62 0.669945D+00 -0.173961 -0.400560 VIB (BOT) 63 0.662442D+00 -0.178852 -0.411823 VIB (BOT) 64 0.648138D+00 -0.188333 -0.433652 VIB (BOT) 65 0.617932D+00 -0.209059 -0.481377 VIB (BOT) 66 0.599218D+00 -0.222415 -0.512129 VIB (BOT) 67 0.588500D+00 -0.230254 -0.530179 VIB (BOT) 68 0.577211D+00 -0.238666 -0.549548 VIB (BOT) 69 0.574708D+00 -0.240553 -0.553893 VIB (BOT) 70 0.569292D+00 -0.244665 -0.563361 VIB (BOT) 71 0.554114D+00 -0.256401 -0.590385 VIB (BOT) 72 0.542953D+00 -0.265238 -0.610732 VIB (BOT) 73 0.531621D+00 -0.274398 -0.631824 VIB (BOT) 74 0.520334D+00 -0.283718 -0.653285 VIB (BOT) 75 0.504150D+00 -0.297440 -0.684882 VIB (BOT) 76 0.470279D+00 -0.327644 -0.754429 VIB (BOT) 77 0.456329D+00 -0.340722 -0.784541 VIB (BOT) 78 0.406958D+00 -0.390450 -0.899044 VIB (BOT) 79 0.401415D+00 -0.396406 -0.912760 VIB (BOT) 80 0.395468D+00 -0.402889 -0.927686 VIB (BOT) 81 0.391759D+00 -0.406981 -0.937109 VIB (BOT) 82 0.382840D+00 -0.416982 -0.960138 VIB (BOT) 83 0.380652D+00 -0.419472 -0.965869 VIB (BOT) 84 0.377457D+00 -0.423133 -0.974299 VIB (BOT) 85 0.372006D+00 -0.429450 -0.988844 VIB (BOT) 86 0.367242D+00 -0.435048 -1.001734 VIB (BOT) 87 0.365783D+00 -0.436777 -1.005716 VIB (BOT) 88 0.347247D+00 -0.459361 -1.057719 VIB (BOT) 89 0.344415D+00 -0.462918 -1.065908 VIB (BOT) 90 0.320326D+00 -0.494407 -1.138415 VIB (BOT) 91 0.300594D+00 -0.522020 -1.201996 VIB (BOT) 92 0.298249D+00 -0.525421 -1.209826 VIB (BOT) 93 0.286294D+00 -0.543188 -1.250737 VIB (BOT) 94 0.284950D+00 -0.545232 -1.255442 VIB (BOT) 95 0.277447D+00 -0.556820 -1.282125 VIB (BOT) 96 0.276629D+00 -0.558103 -1.285079 VIB (BOT) 97 0.271638D+00 -0.566010 -1.303285 VIB (BOT) 98 0.267661D+00 -0.572416 -1.318035 VIB (BOT) 99 0.259083D+00 -0.586560 -1.350605 VIB (BOT)100 0.242293D+00 -0.615660 -1.417609 VIB (BOT)101 0.237605D+00 -0.624145 -1.437148 VIB (V=0) 0.195567D+27 26.291296 60.537946 VIB (V=0) 1 0.149351D+02 1.174208 2.703715 VIB (V=0) 2 0.117467D+02 1.069916 2.463573 VIB (V=0) 3 0.863865D+01 0.936446 2.156247 VIB (V=0) 4 0.795694D+01 0.900746 2.074044 VIB (V=0) 5 0.637710D+01 0.804623 1.852714 VIB (V=0) 6 0.591671D+01 0.772080 1.777780 VIB (V=0) 7 0.523672D+01 0.719060 1.655696 VIB (V=0) 8 0.479258D+01 0.680569 1.567069 VIB (V=0) 9 0.456663D+01 0.659596 1.518775 VIB (V=0) 10 0.431550D+01 0.635031 1.462214 VIB (V=0) 11 0.415530D+01 0.618603 1.424385 VIB (V=0) 12 0.398016D+01 0.599900 1.381321 VIB (V=0) 13 0.352141D+01 0.546716 1.258861 VIB (V=0) 14 0.346181D+01 0.539303 1.241792 VIB (V=0) 15 0.333092D+01 0.522564 1.203249 VIB (V=0) 16 0.321615D+01 0.507336 1.168185 VIB (V=0) 17 0.314710D+01 0.497911 1.146482 VIB (V=0) 18 0.289299D+01 0.461347 1.062292 VIB (V=0) 19 0.285439D+01 0.455514 1.048859 VIB (V=0) 20 0.281357D+01 0.449258 1.034454 VIB (V=0) 21 0.262410D+01 0.418980 0.964736 VIB (V=0) 22 0.247872D+01 0.394227 0.907742 VIB (V=0) 23 0.243398D+01 0.386316 0.889527 VIB (V=0) 24 0.239764D+01 0.379783 0.874483 VIB (V=0) 25 0.232558D+01 0.366531 0.843969 VIB (V=0) 26 0.224617D+01 0.351443 0.809228 VIB (V=0) 27 0.212193D+01 0.326732 0.752327 VIB (V=0) 28 0.209365D+01 0.320905 0.738911 VIB (V=0) 29 0.206185D+01 0.314256 0.723602 VIB (V=0) 30 0.199984D+01 0.300995 0.693067 VIB (V=0) 31 0.197256D+01 0.295031 0.679334 VIB (V=0) 32 0.195217D+01 0.290517 0.668941 VIB (V=0) 33 0.191885D+01 0.283041 0.651725 VIB (V=0) 34 0.189681D+01 0.278023 0.640173 VIB (V=0) 35 0.186550D+01 0.270794 0.623527 VIB (V=0) 36 0.182813D+01 0.262008 0.603296 VIB (V=0) 37 0.180405D+01 0.256248 0.590034 VIB (V=0) 38 0.174089D+01 0.240772 0.554398 VIB (V=0) 39 0.172185D+01 0.235996 0.543400 VIB (V=0) 40 0.166492D+01 0.221395 0.509780 VIB (V=0) 41 0.163117D+01 0.212500 0.489299 VIB (V=0) 42 0.158818D+01 0.200899 0.462587 VIB (V=0) 43 0.155668D+01 0.192200 0.442556 VIB (V=0) 44 0.155015D+01 0.190374 0.438352 VIB (V=0) 45 0.153710D+01 0.186701 0.429895 VIB (V=0) 46 0.151423D+01 0.180191 0.414906 VIB (V=0) 47 0.150385D+01 0.177204 0.408026 VIB (V=0) 48 0.149230D+01 0.173856 0.400318 VIB (V=0) 49 0.147147D+01 0.167753 0.386265 VIB (V=0) 50 0.146783D+01 0.166677 0.383788 VIB (V=0) 51 0.145760D+01 0.163637 0.376788 VIB (V=0) 52 0.144440D+01 0.159689 0.367697 VIB (V=0) 53 0.143112D+01 0.155676 0.358458 VIB (V=0) 54 0.142803D+01 0.154737 0.356295 VIB (V=0) 55 0.142297D+01 0.153194 0.352743 VIB (V=0) 56 0.140285D+01 0.147012 0.338508 VIB (V=0) 57 0.139687D+01 0.145155 0.334231 VIB (V=0) 58 0.137863D+01 0.139449 0.321093 VIB (V=0) 59 0.136868D+01 0.136303 0.313850 VIB (V=0) 60 0.135762D+01 0.132778 0.305732 VIB (V=0) 61 0.135388D+01 0.131579 0.302973 VIB (V=0) 62 0.133596D+01 0.125793 0.289649 VIB (V=0) 63 0.132996D+01 0.123838 0.285147 VIB (V=0) 64 0.131859D+01 0.120108 0.276560 VIB (V=0) 65 0.129488D+01 0.112231 0.258421 VIB (V=0) 66 0.128042D+01 0.107354 0.247192 VIB (V=0) 67 0.127223D+01 0.104564 0.240768 VIB (V=0) 68 0.126366D+01 0.101629 0.234010 VIB (V=0) 69 0.126177D+01 0.100979 0.232513 VIB (V=0) 70 0.125769D+01 0.099574 0.229277 VIB (V=0) 71 0.124635D+01 0.095641 0.220222 VIB (V=0) 72 0.123810D+01 0.092757 0.213582 VIB (V=0) 73 0.122981D+01 0.089838 0.206859 VIB (V=0) 74 0.122163D+01 0.086939 0.200185 VIB (V=0) 75 0.121005D+01 0.082802 0.190659 VIB (V=0) 76 0.118641D+01 0.074236 0.170934 VIB (V=0) 77 0.117693D+01 0.070751 0.162911 VIB (V=0) 78 0.114468D+01 0.058685 0.135127 VIB (V=0) 79 0.114120D+01 0.057361 0.132078 VIB (V=0) 80 0.113749D+01 0.055948 0.128825 VIB (V=0) 81 0.113520D+01 0.055071 0.126806 VIB (V=0) 82 0.112974D+01 0.052977 0.121983 VIB (V=0) 83 0.112841D+01 0.052466 0.120807 VIB (V=0) 84 0.112648D+01 0.051722 0.119095 VIB (V=0) 85 0.112321D+01 0.050460 0.116189 VIB (V=0) 86 0.112038D+01 0.049364 0.113665 VIB (V=0) 87 0.111951D+01 0.049029 0.112894 VIB (V=0) 88 0.110875D+01 0.044835 0.103236 VIB (V=0) 89 0.110714D+01 0.044203 0.101782 VIB (V=0) 90 0.109381D+01 0.038941 0.089666 VIB (V=0) 91 0.108340D+01 0.034789 0.080105 VIB (V=0) 92 0.108220D+01 0.034306 0.078993 VIB (V=0) 93 0.107616D+01 0.031878 0.073402 VIB (V=0) 94 0.107550D+01 0.031609 0.072783 VIB (V=0) 95 0.107182D+01 0.030121 0.069357 VIB (V=0) 96 0.107142D+01 0.029961 0.068987 VIB (V=0) 97 0.106902D+01 0.028987 0.066745 VIB (V=0) 98 0.106714D+01 0.028219 0.064978 VIB (V=0) 99 0.106314D+01 0.026590 0.061225 VIB (V=0)100 0.105561D+01 0.023505 0.054122 VIB (V=0)101 0.105358D+01 0.022669 0.052198 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.824207D+09 8.916036 20.529933 ROTATIONAL 0.751812D+08 7.876109 18.135411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001050 -0.000003941 -0.000000587 2 12 0.000001048 0.000002441 -0.000000086 3 8 -0.000000613 0.000000137 -0.000000618 4 6 -0.000001587 -0.000003707 0.000000509 5 7 -0.000000233 -0.000001232 -0.000000893 6 7 0.000001012 0.000001094 0.000000023 7 8 -0.000001700 -0.000004634 -0.000001583 8 6 0.000002689 0.000000382 0.000000382 9 6 0.000002821 0.000001149 0.000000851 10 6 0.000001981 0.000001321 0.000000370 11 8 -0.000001615 -0.000001755 0.000000058 12 6 -0.000000917 -0.000001367 -0.000000112 13 6 -0.000001087 -0.000000956 -0.000001231 14 6 -0.000001694 -0.000002896 -0.000000864 15 8 0.000000357 -0.000001580 0.000000560 16 6 -0.000001418 -0.000005726 -0.000000706 17 8 -0.000001700 -0.000000470 -0.000000719 18 6 -0.000001981 0.000001347 0.000000450 19 8 -0.000001000 0.000001307 -0.000000684 20 8 -0.000002831 0.000002517 -0.000000784 21 6 -0.000003525 0.000001461 -0.000001010 22 6 -0.000003030 0.000000579 -0.000001000 23 6 -0.000002005 0.000001618 -0.000000742 24 8 -0.000004117 0.000002125 -0.000001100 25 6 -0.000003785 -0.000000087 -0.000001083 26 6 -0.000002217 0.000001695 -0.000000448 27 6 -0.000001276 -0.000001073 -0.000000392 28 6 -0.000002165 -0.000003538 -0.000000538 29 6 0.000001414 -0.000002378 0.000002194 30 6 0.000000750 0.000002501 0.000000958 31 6 0.000002645 -0.000001468 0.000001031 32 6 0.000001030 -0.000001860 -0.000000916 33 6 0.000001162 -0.000002788 0.000001314 34 6 0.000001069 -0.000002710 -0.000000757 35 6 -0.000000082 -0.000000816 0.000000280 36 6 0.000001841 -0.000003349 0.000000419 37 6 0.000000630 -0.000000306 -0.000000067 38 6 -0.000000377 0.000003019 -0.000000162 39 6 -0.000000600 0.000003599 0.000000339 40 6 -0.000000627 0.000003471 -0.000000008 41 6 -0.000000456 0.000002560 0.000000170 42 6 0.000000440 0.000001875 -0.000000038 43 6 0.000000237 0.000003250 0.000000361 44 6 0.000000626 0.000001210 -0.000000250 45 6 0.000000432 -0.000002356 0.000000772 46 6 0.000002834 -0.000003370 0.000001003 47 6 -0.000000445 -0.000000174 -0.000000627 48 6 0.000001252 -0.000000011 0.000000305 49 6 0.000000125 0.000000603 0.000000556 50 6 0.000001585 0.000001255 0.000000649 51 6 -0.000000179 0.000003616 0.000000169 52 6 0.000000988 0.000004294 0.000000394 53 6 0.000002797 -0.000000298 0.000001106 54 6 0.000002711 0.000002685 0.000001095 55 1 0.000003297 0.000001204 0.000000846 56 1 -0.000001969 -0.000000878 -0.000000590 57 1 0.000000196 -0.000003095 0.000000300 58 1 -0.000000889 -0.000005749 -0.000000575 59 1 -0.000002119 -0.000005649 -0.000000960 60 1 -0.000001174 -0.000006010 -0.000000692 61 1 -0.000003259 0.000000481 -0.000001040 62 1 -0.000001557 0.000002359 -0.000000021 63 1 -0.000004544 0.000000185 -0.000001370 64 1 -0.000003597 -0.000000757 -0.000001159 65 1 -0.000003680 0.000000341 -0.000001189 66 1 -0.000002868 0.000002220 -0.000000722 67 1 -0.000002692 0.000000743 -0.000000829 68 1 -0.000001556 0.000001791 -0.000000261 69 1 -0.000001503 -0.000002007 -0.000000555 70 1 -0.000000342 -0.000001423 0.000000005 71 1 -0.000001202 -0.000000655 -0.000000517 72 1 -0.000000904 -0.000003346 -0.000000853 73 1 -0.000002247 -0.000002579 -0.000000868 74 1 -0.000001566 -0.000000854 -0.000000879 75 1 0.000001346 -0.000003939 0.000000299 76 1 0.000000438 -0.000003662 -0.000000091 77 1 0.000000329 -0.000001882 -0.000000260 78 1 0.000002932 -0.000000469 0.000000355 79 1 0.000000676 0.000000680 0.000000184 80 1 -0.000000762 0.000004257 0.000000144 81 1 -0.000001220 0.000003873 -0.000000172 82 1 -0.000000489 0.000002388 -0.000000166 83 1 0.000000963 0.000002875 0.000000292 84 1 -0.000000144 0.000000091 0.000000143 85 1 0.000001864 -0.000001981 0.000000409 86 1 0.000001695 -0.000001063 0.000000170 87 1 0.000001116 -0.000002255 -0.000000563 88 1 0.000003109 -0.000002939 0.000000859 89 1 0.000002643 -0.000003447 0.000000284 90 1 0.000003297 -0.000002700 0.000000773 91 1 -0.000000782 0.000000793 -0.000000004 92 1 -0.000000928 -0.000000556 -0.000000143 93 1 -0.000000805 0.000000170 -0.000000177 94 1 0.000001067 0.000000441 0.000000353 95 1 0.000001863 -0.000000155 0.000000546 96 1 0.000001026 -0.000000678 0.000000264 97 1 0.000000257 -0.000000340 0.000000092 98 1 0.000000209 0.000001258 -0.000000073 99 1 -0.000000848 0.000000526 -0.000000139 100 1 0.000001934 0.000000372 0.000000652 101 1 0.000002095 0.000001249 0.000001158 102 1 0.000001744 0.000001681 0.000000577 103 1 -0.000000114 0.000003717 0.000000141 104 1 -0.000000506 0.000002669 0.000000157 105 1 -0.000000955 0.000003827 -0.000000241 106 1 0.000001378 0.000004610 0.000000712 107 1 0.000000562 0.000005012 0.000000280 108 1 0.000001442 0.000004192 0.000000685 109 1 0.000003410 -0.000000853 0.000000940 110 1 0.000003734 0.000000159 0.000001173 111 1 0.000002694 -0.000000478 0.000000730 112 1 0.000002612 0.000002989 0.000001323 113 1 0.000002238 0.000002710 0.000001177 114 1 0.000002890 0.000002272 0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006010 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004244 RMS 0.000000505 Search for a local minimum. Step number 1 out of a maximum of 641 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01571 0.00077 0.00081 0.00086 0.00107 Eigenvalues --- 0.00194 0.00202 0.00207 0.00209 0.00217 Eigenvalues --- 0.00224 0.00242 0.00250 0.00257 0.00261 Eigenvalues --- 0.00264 0.00274 0.00291 0.00299 0.00342 Eigenvalues --- 0.00394 0.00424 0.00493 0.00597 0.00617 Eigenvalues --- 0.00731 0.00875 0.00926 0.00995 0.01138 Eigenvalues --- 0.01332 0.01434 0.01475 0.01648 0.01681 Eigenvalues --- 0.01782 0.01822 0.01882 0.01917 0.01996 Eigenvalues --- 0.02140 0.02160 0.02198 0.02222 0.02228 Eigenvalues --- 0.02408 0.02489 0.02563 0.02708 0.02722 Eigenvalues --- 0.02785 0.02815 0.02906 0.02979 0.02983 Eigenvalues --- 0.03200 0.03478 0.03626 0.03809 0.04050 Eigenvalues --- 0.04123 0.04142 0.04273 0.04373 0.04404 Eigenvalues --- 0.04513 0.04539 0.04551 0.04611 0.04656 Eigenvalues --- 0.04678 0.04701 0.04725 0.04782 0.04865 Eigenvalues --- 0.04923 0.04963 0.04990 0.05045 0.05151 Eigenvalues --- 0.05176 0.05232 0.05240 0.05280 0.05337 Eigenvalues --- 0.05406 0.05452 0.05486 0.05550 0.05654 Eigenvalues --- 0.05726 0.05737 0.05798 0.05839 0.05856 Eigenvalues --- 0.05863 0.05867 0.05870 0.05896 0.05926 Eigenvalues --- 0.05957 0.05981 0.05995 0.06050 0.06063 Eigenvalues --- 0.06091 0.06138 0.06208 0.06212 0.06257 Eigenvalues --- 0.06328 0.06425 0.06610 0.06744 0.06860 Eigenvalues --- 0.07092 0.07722 0.07898 0.08582 0.08635 Eigenvalues --- 0.08900 0.09395 0.09601 0.10592 0.11919 Eigenvalues --- 0.12346 0.12390 0.12406 0.12616 0.12636 Eigenvalues --- 0.12684 0.12727 0.12822 0.12886 0.13053 Eigenvalues --- 0.13081 0.13202 0.13265 0.13482 0.13495 Eigenvalues --- 0.13653 0.13882 0.13922 0.14141 0.14244 Eigenvalues --- 0.14373 0.14483 0.14564 0.14687 0.14796 Eigenvalues --- 0.14922 0.14995 0.15034 0.15056 0.15088 Eigenvalues --- 0.15151 0.15164 0.15295 0.15311 0.15421 Eigenvalues --- 0.15518 0.15525 0.15543 0.15562 0.15584 Eigenvalues --- 0.15642 0.16112 0.16522 0.16659 0.16785 Eigenvalues --- 0.16919 0.17051 0.17210 0.17262 0.17308 Eigenvalues --- 0.17715 0.17782 0.17788 0.17893 0.17956 Eigenvalues --- 0.18122 0.18608 0.18715 0.18837 0.18887 Eigenvalues --- 0.19051 0.19219 0.19393 0.19614 0.19708 Eigenvalues --- 0.19789 0.19951 0.20065 0.20260 0.20389 Eigenvalues --- 0.20606 0.20679 0.20740 0.20800 0.21018 Eigenvalues --- 0.21069 0.21165 0.21411 0.21518 0.21692 Eigenvalues --- 0.22081 0.22179 0.22332 0.22829 0.23411 Eigenvalues --- 0.24422 0.24581 0.24815 0.25066 0.25297 Eigenvalues --- 0.25423 0.25681 0.26429 0.27119 0.27410 Eigenvalues --- 0.27748 0.28317 0.28596 0.29017 0.29541 Eigenvalues --- 0.29803 0.29836 0.30485 0.31258 0.31379 Eigenvalues --- 0.31558 0.31907 0.32031 0.32210 0.32286 Eigenvalues --- 0.32317 0.32444 0.32451 0.32566 0.33079 Eigenvalues --- 0.33330 0.33835 0.33872 0.33966 0.34182 Eigenvalues --- 0.34226 0.34244 0.34251 0.34288 0.34303 Eigenvalues --- 0.34344 0.34367 0.34397 0.34481 0.34533 Eigenvalues --- 0.34602 0.34636 0.34682 0.34785 0.34999 Eigenvalues --- 0.35104 0.35159 0.35172 0.35359 0.35403 Eigenvalues --- 0.35430 0.35516 0.35573 0.35727 0.35871 Eigenvalues --- 0.35969 0.36192 0.36390 0.36561 0.36661 Eigenvalues --- 0.37151 0.37600 0.37755 0.37777 0.38150 Eigenvalues --- 0.38493 0.38805 0.39822 0.39910 0.40084 Eigenvalues --- 0.40412 0.40458 0.40538 0.40618 0.40683 Eigenvalues --- 0.40716 0.40887 0.41031 0.41180 0.41203 Eigenvalues --- 0.41287 0.41428 0.41544 0.41634 0.41661 Eigenvalues --- 0.41669 0.41701 0.41802 0.41826 0.41857 Eigenvalues --- 0.41883 0.41911 0.41946 0.42032 0.42037 Eigenvalues --- 0.42066 0.42260 0.42657 0.43244 0.44142 Eigenvalues --- 0.45617 0.47705 0.48290 0.48842 0.49259 Eigenvalues --- 0.49640 0.50769 0.50927 0.52386 0.53167 Eigenvalues --- 0.56335 0.57845 0.58668 0.59999 0.61834 Eigenvalues --- 0.74817 0.89509 0.89776 1.08271 1.29982 Eigenvalues --- 1.577791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 out of range, new value = 0.015712 Eigenvector: 1 R1 0.00346 R2 -0.00131 R3 -0.24912 R4 -0.00736 R5 0.00346 R6 0.05074 R7 0.21102 R8 -0.05975 R9 -0.00056 R10 0.00056 R11 -0.00067 R12 -0.00018 R13 0.00046 R14 -0.00214 R15 0.00278 R16 0.00002 R17 0.00251 R18 0.00024 R19 0.00023 R20 0.01320 R21 -0.00555 R22 0.00589 R23 0.00037 R24 0.01862 R25 0.02563 R26 0.00123 R27 0.00049 R28 0.00005 R29 0.00024 R30 0.00027 R31 -0.10057 R32 0.02640 R33 -0.08789 R34 -0.03324 R35 0.00912 R36 0.00380 R37 0.00597 R38 -0.00474 R39 -0.00777 R40 -0.00218 R41 -0.00093 R42 0.00153 R43 -0.00022 R44 -0.00151 R45 -0.00369 R46 0.00083 R47 -0.00480 R48 -0.00202 R49 0.00203 R50 -0.00073 R51 0.00108 R52 0.00094 R53 0.00080 R54 -0.00003 R55 -0.00027 R56 -0.00033 R57 0.00372 R58 -0.00068 R59 -0.00225 R60 -0.00071 R61 -0.00125 R62 0.00018 R63 0.00213 R64 -0.00043 R65 -0.00225 R66 0.00000 R67 -0.00060 R68 -0.00048 R69 -0.00013 R70 0.00021 R71 -0.00055 R72 0.00028 R73 0.00019 R74 0.00086 R75 0.00376 R76 0.00020 R77 -0.00038 R78 0.00095 R79 0.00004 R80 0.00096 R81 0.00016 R82 -0.00228 R83 0.00054 R84 0.00126 R85 -0.00069 R86 -0.00214 R87 0.00038 R88 -0.00474 R89 0.00077 R90 -0.00077 R91 0.00066 R92 -0.00002 R93 -0.00001 R94 0.00003 R95 0.00038 R96 0.00029 R97 -0.00072 R98 0.00007 R99 -0.00017 R100 0.00004 R101 -0.00053 R102 0.00068 R103 0.00037 R104 -0.00017 R105 0.00088 R106 0.00015 R107 0.00021 R108 -0.00094 R109 0.00045 R110 0.00007 R111 -0.00004 R112 -0.00054 R113 0.00033 R114 -0.00001 R115 -0.00028 R116 0.00023 R117 -0.00081 R118 0.00022 A1 -0.00105 A2 -0.02978 A3 -0.02004 A4 0.02280 A5 0.18070 A6 0.02048 A7 -0.00210 A8 -0.13301 A9 0.09703 A10 -0.05912 A11 -0.01813 A12 0.05607 A13 -0.00311 A14 0.00009 A15 0.00304 A16 -0.01363 A17 0.00786 A18 0.00576 A19 -0.01762 A20 0.01336 A21 0.00408 A22 0.00283 A23 -0.00175 A24 -0.00106 A25 0.00939 A26 -0.00472 A27 -0.00485 A28 0.00345 A29 -0.00046 A30 -0.00294 A31 -0.00424 A32 0.02820 A33 -0.01308 A34 -0.01508 A35 0.00667 A36 0.04329 A37 0.01264 A38 -0.01635 A39 -0.01850 A40 -0.03225 A41 0.00315 A42 -0.00578 A43 -0.00243 A44 0.00482 A45 -0.00075 A46 0.00090 A47 -0.05438 A48 0.00040 A49 0.00077 A50 0.00044 A51 -0.00088 A52 -0.00035 A53 -0.00032 A54 -0.01402 A55 0.05719 A56 0.03754 A57 0.09903 A58 0.11773 A59 -0.01760 A60 -0.00239 A61 0.00467 A62 -0.00258 A63 -0.01730 A64 0.00379 A65 -0.02093 A66 0.02179 A67 0.00652 A68 0.00408 A69 -0.03222 A70 -0.00391 A71 0.01125 A72 0.00744 A73 0.02958 A74 -0.00677 A75 -0.00767 A76 -0.00172 A77 0.00292 A78 0.00331 A79 0.00397 A80 -0.00067 A81 -0.01192 A82 -0.00223 A83 0.00371 A84 0.01107 A85 0.00489 A86 -0.00531 A87 0.02058 A88 -0.01261 A89 -0.00811 A90 0.00168 A91 -0.00025 A92 -0.00165 A93 0.00414 A94 -0.00128 A95 -0.00018 A96 -0.00349 A97 0.00266 A98 -0.00172 A99 -0.00632 A100 0.00594 A101 -0.00002 A102 -0.00023 A103 0.00154 A104 -0.00137 A105 -0.00004 A106 -0.00133 A107 0.00134 A108 0.00057 A109 -0.00034 A110 -0.00015 A111 -0.00092 A112 0.00113 A113 -0.00033 A114 0.00021 A115 -0.00073 A116 0.00059 A117 -0.00031 A118 0.00100 A119 -0.00069 A120 -0.00044 A121 -0.00008 A122 -0.00002 A123 0.00088 A124 -0.00014 A125 -0.00022 A126 0.00047 A127 0.00051 A128 -0.00032 A129 -0.00344 A130 0.00191 A131 0.00105 A132 0.00128 A133 0.00470 A134 -0.00659 A135 -0.00083 A136 0.00039 A137 0.00014 A138 -0.00064 A139 0.00028 A140 0.00022 A141 0.00165 A142 0.00040 A143 -0.00201 A144 -0.00037 A145 -0.00140 A146 0.00178 A147 0.01009 A148 -0.00410 A149 0.00202 A150 -0.00912 A151 -0.00016 A152 0.00133 A153 -0.00009 A154 -0.00515 A155 -0.00276 A156 0.00655 A157 -0.00521 A158 0.00672 A159 0.00001 A160 0.00286 A161 -0.00164 A162 -0.00022 A163 0.00044 A164 -0.00144 A165 -0.00022 A166 -0.00042 A167 0.00045 A168 -0.00004 A169 0.00017 A170 0.00007 A171 0.00207 A172 -0.00022 A173 -0.00110 A174 -0.00171 A175 0.00421 A176 -0.00320 A177 0.00110 A178 -0.00007 A179 -0.00060 A180 -0.00015 A181 0.00006 A182 -0.00033 A183 -0.00269 A184 0.00499 A185 -0.00670 A186 0.00110 A187 0.00017 A188 0.00329 A189 -0.00069 A190 -0.00046 A191 0.00284 A192 -0.00021 A193 -0.00061 A194 -0.00095 A195 -0.00001 A196 0.00634 A197 0.00072 A198 -0.00639 A199 -0.00096 A200 -0.00001 A201 0.00083 A202 -0.00107 A203 0.00052 A204 0.00018 A205 0.00020 A206 -0.00065 A207 -0.00070 A208 0.00111 A209 -0.00048 A210 0.00002 A211 -0.00026 A212 0.00031 A213 -0.00079 A214 0.00323 A215 -0.00231 A216 0.00125 A217 -0.00099 A218 -0.00038 D1 0.00174 D2 0.00057 D3 -0.00026 D4 0.00008 D5 -0.00021 D6 0.17917 D7 0.13961 D8 0.03679 D9 0.12699 D10 -0.09046 D11 -0.05764 D12 -0.04845 D13 -0.01563 D14 0.04797 D15 0.08079 D16 0.02746 D17 0.06029 D18 0.08705 D19 0.08748 D20 0.05278 D21 0.05321 D22 0.10842 D23 0.10886 D24 -0.08526 D25 -0.08482 D26 -0.03361 D27 0.03388 D28 -0.02005 D29 0.16690 D30 0.02622 D31 -0.01187 D32 0.04385 D33 -0.03454 D34 -0.03886 D35 -0.05162 D36 -0.05030 D37 -0.00562 D38 -0.00087 D39 -0.00522 D40 -0.00670 D41 -0.00196 D42 -0.00630 D43 0.02685 D44 0.02960 D45 -0.00721 D46 -0.00446 D47 -0.03977 D48 -0.03625 D49 -0.01021 D50 -0.00668 D51 -0.03552 D52 -0.04007 D53 -0.03549 D54 -0.04004 D55 0.03821 D56 0.03914 D57 0.04101 D58 0.04194 D59 0.01630 D60 0.00659 D61 0.01363 D62 0.00391 D63 -0.00168 D64 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D141 0.01115 D142 0.01125 D143 -0.02046 D144 -0.02459 D145 -0.01903 D146 0.02109 D147 0.01696 D148 0.02252 D149 -0.01395 D150 -0.01808 D151 -0.01252 D152 0.01699 D153 0.01473 D154 0.01385 D155 0.01159 D156 -0.01262 D157 -0.01204 D158 -0.00854 D159 -0.00795 D160 0.01080 D161 0.02690 D162 0.00998 D163 0.02608 D164 -0.01289 D165 -0.01258 D166 -0.01200 D167 -0.01169 D168 -0.00774 D169 -0.01026 D170 -0.00546 D171 -0.00797 D172 0.00526 D173 0.00450 D174 0.00484 D175 0.00293 D176 0.00217 D177 0.00251 D178 -0.00350 D179 0.00024 D180 -0.00101 D181 0.00273 D182 0.00908 D183 0.00377 D184 0.00536 D185 0.00005 D186 -0.00307 D187 -0.00364 D188 0.00223 D189 0.00166 D190 0.01564 D191 0.01188 D192 0.01325 D193 0.01623 D194 0.01247 D195 0.01384 D196 -0.00085 D197 -0.00234 D198 -0.00138 D199 -0.00062 D200 -0.00212 D201 -0.00115 D202 -0.00051 D203 -0.00201 D204 -0.00104 D205 -0.00010 D206 0.00035 D207 0.00025 D208 -0.00013 D209 0.00032 D210 0.00021 D211 -0.00031 D212 0.00014 D213 0.00003 D214 0.00096 D215 0.00188 D216 0.00678 D217 0.00248 D218 0.00340 D219 0.00829 D220 0.00201 D221 0.00292 D222 0.00782 D223 0.00088 D224 0.00040 D225 0.00127 D226 -0.00066 D227 -0.00114 D228 -0.00027 D229 0.00034 D230 -0.00014 D231 0.00073 D232 -0.00125 D233 0.00773 D234 -0.01640 D235 -0.00742 D236 -0.01927 D237 -0.01163 D238 -0.01212 D239 -0.00323 D240 0.00441 D241 0.00392 D242 -0.00526 D243 -0.00027 D244 -0.01427 D245 -0.00928 D246 0.00317 D247 0.00120 D248 -0.00182 D249 -0.00379 D250 0.00536 D251 0.00515 D252 0.00737 D253 0.00716 D254 -0.01791 D255 -0.01328 D256 -0.00964 D257 -0.01765 D258 -0.01303 D259 -0.00938 D260 0.01040 D261 0.01437 D262 0.00966 D263 0.00551 D264 0.00948 D265 0.00477 D266 0.00202 D267 0.00599 D268 0.00128 D269 0.00258 D270 0.00251 D271 0.00372 D272 -0.00102 D273 -0.00109 D274 0.00012 D275 0.00348 D276 0.00341 D277 0.00462 D278 -0.00032 D279 -0.00307 D280 -0.00606 D281 0.00145 D282 -0.00131 D283 -0.00430 D284 -0.00720 D285 -0.00996 D286 -0.01295 D287 -0.00334 D288 -0.00236 D289 -0.00275 D290 -0.00230 D291 -0.00132 D292 -0.00171 D293 -0.00123 D294 -0.00025 D295 -0.00064 Angle between quadratic step and forces= 78.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020450 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R2 2.71593 0.00000 0.00000 0.00000 0.00000 2.71593 R3 4.03228 0.00000 0.00000 -0.00001 -0.00001 4.03227 R4 3.94453 0.00000 0.00000 0.00002 0.00002 3.94455 R5 3.95208 0.00000 0.00000 0.00000 0.00000 3.95209 R6 4.16849 0.00000 0.00000 -0.00004 -0.00004 4.16845 R7 3.82946 0.00000 0.00000 0.00001 0.00001 3.82947 R8 2.62371 0.00000 0.00000 0.00000 0.00000 2.62371 R9 2.28344 0.00000 0.00000 0.00000 0.00000 2.28345 R10 2.88235 0.00000 0.00000 0.00000 0.00000 2.88235 R11 2.52056 0.00000 0.00000 0.00000 0.00000 2.52056 R12 2.73836 0.00000 0.00000 0.00000 0.00000 2.73836 R13 2.50788 0.00000 0.00000 0.00000 0.00000 2.50788 R14 2.73510 0.00000 0.00000 0.00000 0.00000 2.73509 R15 2.65108 0.00000 0.00000 0.00000 0.00000 2.65107 R16 2.88147 0.00000 0.00000 0.00000 0.00000 2.88147 R17 2.66656 0.00000 0.00000 0.00000 0.00000 2.66656 R18 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R19 2.88506 0.00000 0.00000 0.00000 0.00000 2.88506 R20 2.50981 0.00000 0.00000 0.00000 0.00000 2.50982 R21 2.73888 0.00000 0.00000 0.00000 0.00000 2.73888 R22 2.88294 0.00000 0.00000 0.00000 0.00000 2.88294 R23 2.31422 0.00000 0.00000 0.00000 0.00000 2.31423 R24 2.90911 0.00000 0.00000 0.00000 0.00000 2.90911 R25 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 R26 2.88663 0.00000 0.00000 -0.00001 -0.00001 2.88662 R27 2.07307 0.00000 0.00000 0.00000 0.00000 2.07307 R28 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R29 2.06575 0.00000 0.00000 0.00000 0.00000 2.06574 R30 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R31 2.59625 0.00000 0.00000 -0.00001 -0.00001 2.59625 R32 2.72679 0.00000 0.00000 0.00000 0.00000 2.72680 R33 2.37037 0.00000 0.00000 -0.00001 -0.00001 2.37037 R34 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R35 2.53506 0.00000 0.00000 0.00000 0.00000 2.53506 R36 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R37 2.88834 0.00000 0.00000 0.00000 0.00000 2.88834 R38 2.28563 0.00000 0.00000 0.00000 0.00000 2.28563 R39 2.89000 0.00000 0.00000 0.00000 0.00000 2.89000 R40 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R41 2.88279 0.00000 0.00000 0.00000 0.00000 2.88279 R42 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R43 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R44 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R45 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R46 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 R47 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R48 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R49 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R50 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R51 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R52 2.06407 0.00000 0.00000 0.00000 0.00000 2.06406 R53 2.06916 0.00000 0.00000 0.00000 0.00000 2.06916 R54 2.06300 0.00000 0.00000 0.00000 0.00000 2.06301 R55 2.70869 0.00000 0.00000 0.00000 0.00000 2.70869 R56 2.70416 0.00000 0.00000 0.00000 0.00000 2.70416 R57 2.71952 0.00000 0.00000 0.00000 0.00000 2.71952 R58 2.71490 0.00000 0.00000 0.00000 0.00000 2.71490 R59 2.68081 0.00000 0.00000 0.00000 0.00000 2.68081 R60 2.93579 0.00000 0.00000 0.00000 0.00000 2.93578 R61 2.67669 0.00000 0.00000 0.00000 0.00000 2.67669 R62 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 R63 2.66377 0.00000 0.00000 0.00000 0.00000 2.66377 R64 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 R65 2.67544 0.00000 0.00000 -0.00001 -0.00001 2.67543 R66 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 R67 2.92877 0.00000 0.00000 0.00000 0.00000 2.92877 R68 2.95339 0.00000 0.00000 0.00000 0.00000 2.95339 R69 2.95456 0.00000 0.00000 0.00000 0.00000 2.95456 R70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 R71 2.94990 0.00000 0.00000 0.00000 0.00000 2.94990 R72 2.95842 0.00000 0.00000 0.00000 0.00000 2.95842 R73 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 R74 2.68871 0.00000 0.00000 0.00000 0.00000 2.68871 R75 2.93770 0.00000 0.00000 0.00000 0.00000 2.93770 R76 2.66700 0.00000 0.00000 0.00000 0.00000 2.66701 R77 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 R78 2.66628 0.00000 0.00000 0.00000 0.00000 2.66628 R79 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R80 2.68407 0.00000 0.00000 0.00000 0.00000 2.68407 R81 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R82 2.93421 0.00000 0.00000 0.00000 0.00000 2.93421 R83 2.95137 0.00000 0.00000 0.00000 0.00000 2.95137 R84 2.96328 0.00000 0.00000 0.00000 0.00000 2.96328 R85 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 R86 2.94864 0.00000 0.00000 0.00000 0.00000 2.94864 R87 2.95874 0.00000 0.00000 0.00000 0.00000 2.95874 R88 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 R89 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 R90 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 R91 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R92 2.07981 0.00000 0.00000 0.00000 0.00000 2.07981 R93 2.07919 0.00000 0.00000 0.00000 0.00000 2.07919 R94 2.08001 0.00000 0.00000 0.00000 0.00000 2.08001 R95 2.08283 0.00000 0.00000 0.00000 0.00000 2.08283 R96 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 R97 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 R98 2.08005 0.00000 0.00000 0.00000 0.00000 2.08005 R99 2.08091 0.00000 0.00000 0.00000 0.00000 2.08091 R100 2.08032 0.00000 0.00000 0.00000 0.00000 2.08032 R101 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R102 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 R103 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 R104 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 R105 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 R106 2.08140 0.00000 0.00000 0.00000 0.00000 2.08140 R107 2.08078 0.00000 0.00000 0.00000 0.00000 2.08078 R108 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 R109 2.07944 0.00000 0.00000 0.00000 0.00000 2.07943 R110 2.08001 0.00000 0.00000 0.00000 0.00000 2.08001 R111 2.08020 0.00000 0.00000 0.00000 0.00000 2.08020 R112 2.07901 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-0.00009 1.13686 D278 -2.94237 0.00000 0.00000 -0.00002 -0.00002 -2.94239 D279 1.25708 0.00000 0.00000 -0.00002 -0.00002 1.25706 D280 -0.84897 0.00000 0.00000 -0.00002 -0.00002 -0.84899 D281 1.15447 0.00000 0.00000 -0.00001 -0.00001 1.15446 D282 -0.92926 0.00000 0.00000 -0.00001 -0.00001 -0.92927 D283 -3.03532 0.00000 0.00000 -0.00001 -0.00001 -3.03533 D284 -0.87967 0.00000 0.00000 -0.00001 -0.00001 -0.87968 D285 -2.96341 0.00000 0.00000 -0.00001 -0.00001 -2.96342 D286 1.21372 0.00000 0.00000 -0.00001 -0.00001 1.21371 D287 -3.09436 0.00000 0.00000 -0.00004 -0.00004 -3.09439 D288 1.10519 0.00000 0.00000 -0.00004 -0.00004 1.10515 D289 -1.00366 0.00000 0.00000 -0.00003 -0.00003 -1.00369 D290 -0.89455 0.00000 0.00000 -0.00003 -0.00003 -0.89459 D291 -2.97819 0.00000 0.00000 -0.00003 -0.00003 -2.97823 D292 1.19614 0.00000 0.00000 -0.00003 -0.00003 1.19611 D293 1.14959 0.00000 0.00000 -0.00003 -0.00003 1.14955 D294 -0.93405 0.00000 0.00000 -0.00003 -0.00003 -0.93409 D295 -3.04290 0.00000 0.00000 -0.00003 -0.00003 -3.04293 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-2.806594D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,4) 1.3521 -DE/DX = 0. ! ! R2 R(1,16) 1.4372 -DE/DX = 0. ! ! R3 R(2,3) 2.1338 -DE/DX = 0. ! ! R4 R(2,5) 2.0874 -DE/DX = 0. ! ! R5 R(2,6) 2.0914 -DE/DX = 0. ! ! R6 R(2,15) 2.2059 -DE/DX = 0. ! ! R7 R(2,19) 2.0265 -DE/DX = 0. ! ! R8 R(3,13) 1.3884 -DE/DX = 0. ! ! R9 R(4,7) 1.2083 -DE/DX = 0. ! ! R10 R(4,14) 1.5253 -DE/DX = 0. ! ! R11 R(5,8) 1.3338 -DE/DX = 0. ! ! R12 R(5,29) 1.4491 -DE/DX = 0. ! ! R13 R(6,10) 1.3271 -DE/DX = 0. ! ! R14 R(6,30) 1.4474 -DE/DX = 0. ! ! R15 R(8,9) 1.4029 -DE/DX = 0. ! ! R16 R(8,53) 1.5248 -DE/DX = 0. ! ! R17 R(9,10) 1.4111 -DE/DX = 0. ! ! R18 R(9,55) 1.0848 -DE/DX = 0. ! ! R19 R(10,54) 1.5267 -DE/DX = 0. ! ! R20 R(11,12) 1.3281 -DE/DX = 0. ! ! R21 R(11,14) 1.4494 -DE/DX = 0. ! ! R22 R(12,13) 1.5256 -DE/DX = 0. ! ! R23 R(12,15) 1.2246 -DE/DX = 0. ! ! R24 R(13,27) 1.5394 -DE/DX = 0. ! ! R25 R(13,56) 1.1007 -DE/DX = 0. ! ! R26 R(14,28) 1.5275 -DE/DX = 0. ! ! R27 R(14,57) 1.097 -DE/DX = 0. ! ! R28 R(16,58) 1.0933 -DE/DX = 0. ! ! R29 R(16,59) 1.0931 -DE/DX = 0. ! ! R30 R(16,60) 1.0903 -DE/DX = 0. ! ! R31 R(17,18) 1.3739 -DE/DX = 0. ! ! R32 R(17,22) 1.443 -DE/DX = 0. ! ! R33 R(18,19) 1.2543 -DE/DX = 0. ! ! R34 R(18,23) 1.5351 -DE/DX = 0. ! ! R35 R(20,21) 1.3415 -DE/DX = 0. ! ! R36 R(20,23) 1.4672 -DE/DX = 0. ! ! R37 R(21,22) 1.5284 -DE/DX = 0. ! ! R38 R(21,24) 1.2095 -DE/DX = 0. ! ! R39 R(22,25) 1.5293 -DE/DX = 0. ! ! R40 R(22,61) 1.0951 -DE/DX = 0. ! ! R41 R(23,26) 1.5255 -DE/DX = 0. ! ! R42 R(23,62) 1.087 -DE/DX = 0. ! ! R43 R(25,63) 1.0938 -DE/DX = 0. ! ! R44 R(25,64) 1.0942 -DE/DX = 0. ! ! R45 R(25,65) 1.0933 -DE/DX = 0. ! ! R46 R(26,66) 1.096 -DE/DX = 0. ! ! R47 R(26,67) 1.0916 -DE/DX = 0. ! ! R48 R(26,68) 1.0891 -DE/DX = 0. ! ! R49 R(27,69) 1.0952 -DE/DX = 0. ! ! R50 R(27,70) 1.0933 -DE/DX = 0. ! ! R51 R(27,71) 1.092 -DE/DX = 0. ! ! R52 R(28,72) 1.0923 -DE/DX = 0. ! ! R53 R(28,73) 1.0949 -DE/DX = 0. ! ! R54 R(28,74) 1.0917 -DE/DX = 0. ! ! R55 R(29,31) 1.4334 -DE/DX = 0. ! ! R56 R(29,35) 1.431 -DE/DX = 0. ! ! R57 R(30,38) 1.4391 -DE/DX = 0. ! ! R58 R(30,42) 1.4367 -DE/DX = 0. ! ! R59 R(31,32) 1.4186 -DE/DX = 0. ! ! R60 R(31,36) 1.5536 -DE/DX = 0. ! ! R61 R(32,33) 1.4164 -DE/DX = 0. ! ! R62 R(32,75) 1.0973 -DE/DX = 0. ! ! R63 R(33,34) 1.4096 -DE/DX = 0. ! ! R64 R(33,76) 1.0992 -DE/DX = 0. ! ! R65 R(34,35) 1.4158 -DE/DX = 0. ! ! R66 R(34,77) 1.0982 -DE/DX = 0. ! ! R67 R(35,37) 1.5498 -DE/DX = 0. ! ! R68 R(36,45) 1.5629 -DE/DX = 0. ! ! R69 R(36,46) 1.5635 -DE/DX = 0. ! ! R70 R(36,78) 1.1065 -DE/DX = 0. ! ! R71 R(37,47) 1.561 -DE/DX = 0. ! ! R72 R(37,48) 1.5655 -DE/DX = 0. ! ! R73 R(37,79) 1.1097 -DE/DX = 0. ! ! R74 R(38,39) 1.4228 -DE/DX = 0. ! ! R75 R(38,43) 1.5546 -DE/DX = 0. ! ! R76 R(39,40) 1.4113 -DE/DX = 0. ! ! R77 R(39,80) 1.0979 -DE/DX = 0. ! ! R78 R(40,41) 1.4109 -DE/DX = 0. ! ! R79 R(40,81) 1.0989 -DE/DX = 0. ! ! R80 R(41,42) 1.4204 -DE/DX = 0. ! ! R81 R(41,82) 1.0965 -DE/DX = 0. ! ! R82 R(42,44) 1.5527 -DE/DX = 0. ! ! R83 R(43,51) 1.5618 -DE/DX = 0. ! ! R84 R(43,52) 1.5681 -DE/DX = 0. ! ! R85 R(43,83) 1.1081 -DE/DX = 0. ! ! R86 R(44,49) 1.5604 -DE/DX = 0. ! ! R87 R(44,50) 1.5657 -DE/DX = 0. ! ! R88 R(44,84) 1.1116 -DE/DX = 0. ! ! R89 R(45,85) 1.1028 -DE/DX = 0. ! ! R90 R(45,86) 1.1056 -DE/DX = 0. ! ! R91 R(45,87) 1.1024 -DE/DX = 0. ! ! R92 R(46,88) 1.1006 -DE/DX = 0. ! ! R93 R(46,89) 1.1003 -DE/DX = 0. ! ! R94 R(46,90) 1.1007 -DE/DX = 0. ! ! R95 R(47,91) 1.1022 -DE/DX = 0. ! ! R96 R(47,92) 1.1014 -DE/DX = 0. ! ! R97 R(47,93) 1.1049 -DE/DX = 0. ! ! R98 R(48,94) 1.1007 -DE/DX = 0. ! ! R99 R(48,95) 1.1012 -DE/DX = 0. ! ! R100 R(48,96) 1.1009 -DE/DX = 0. ! ! R101 R(49,97) 1.1006 -DE/DX = 0. ! ! R102 R(49,98) 1.1015 -DE/DX = 0. ! ! R103 R(49,99) 1.1016 -DE/DX = 0. ! ! R104 R(50,100) 1.1011 -DE/DX = 0. ! ! R105 R(50,101) 1.1011 -DE/DX = 0. ! ! R106 R(50,102) 1.1014 -DE/DX = 0. ! ! R107 R(51,103) 1.1011 -DE/DX = 0. ! ! R108 R(51,104) 1.102 -DE/DX = 0. ! ! R109 R(51,105) 1.1004 -DE/DX = 0. ! ! R110 R(52,106) 1.1007 -DE/DX = 0. ! ! R111 R(52,107) 1.1008 -DE/DX = 0. ! ! R112 R(52,108) 1.1002 -DE/DX = 0. ! ! R113 R(53,109) 1.0959 -DE/DX = 0. ! ! R114 R(53,110) 1.0952 -DE/DX = 0. ! ! R115 R(53,111) 1.0968 -DE/DX = 0. ! ! R116 R(54,112) 1.0922 -DE/DX = 0. ! ! R117 R(54,113) 1.0969 -DE/DX = 0. ! ! R118 R(54,114) 1.0969 -DE/DX = 0. ! ! A1 A(4,1,16) 115.1721 -DE/DX = 0. ! ! A2 A(3,2,5) 153.6858 -DE/DX = 0. ! ! A3 A(3,2,6) 105.9989 -DE/DX = 0. ! ! A4 A(3,2,15) 73.7335 -DE/DX = 0. ! ! A5 A(3,2,19) 73.2193 -DE/DX = 0. ! ! A6 A(5,2,6) 88.1217 -DE/DX = 0. ! ! A7 A(5,2,15) 86.7391 -DE/DX = 0. ! ! A8 A(5,2,19) 126.6502 -DE/DX = 0. ! ! A9 A(6,2,15) 164.4685 -DE/DX = 0. ! ! A10 A(6,2,19) 101.048 -DE/DX = 0. ! ! A11 A(15,2,19) 93.7672 -DE/DX = 0. ! ! A12 A(2,3,13) 118.6102 -DE/DX = 0. ! ! A13 A(1,4,7) 123.9532 -DE/DX = 0. ! ! A14 A(1,4,14) 109.7365 -DE/DX = 0. ! ! A15 A(7,4,14) 126.2894 -DE/DX = 0. ! ! A16 A(2,5,8) 127.5845 -DE/DX = 0. ! ! A17 A(2,5,29) 114.0529 -DE/DX = 0. ! ! A18 A(8,5,29) 118.3626 -DE/DX = 0. ! ! A19 A(2,6,10) 127.7582 -DE/DX = 0. ! ! A20 A(2,6,30) 111.2077 -DE/DX = 0. ! ! A21 A(10,6,30) 120.3874 -DE/DX = 0. ! ! A22 A(5,8,9) 124.1419 -DE/DX = 0. ! ! A23 A(5,8,53) 119.3444 -DE/DX = 0. ! ! A24 A(9,8,53) 116.5127 -DE/DX = 0. ! ! A25 A(8,9,10) 128.0522 -DE/DX = 0. ! ! A26 A(8,9,55) 116.2515 -DE/DX = 0. ! ! A27 A(10,9,55) 115.6837 -DE/DX = 0. ! ! A28 A(6,10,9) 124.0404 -DE/DX = 0. ! ! A29 A(6,10,54) 121.7047 -DE/DX = 0. ! ! A30 A(9,10,54) 114.2505 -DE/DX = 0. ! ! A31 A(12,11,14) 118.0849 -DE/DX = 0. ! ! A32 A(11,12,13) 115.6008 -DE/DX = 0. ! ! A33 A(11,12,15) 123.3839 -DE/DX = 0. ! ! A34 A(13,12,15) 121.0108 -DE/DX = 0. ! ! A35 A(3,13,12) 107.8476 -DE/DX = 0. ! ! A36 A(3,13,27) 113.7843 -DE/DX = 0. ! ! A37 A(3,13,56) 111.2931 -DE/DX = 0. ! ! A38 A(12,13,27) 110.2887 -DE/DX = 0. ! ! A39 A(12,13,56) 105.9751 -DE/DX = 0. ! ! A40 A(27,13,56) 107.384 -DE/DX = 0. ! ! A41 A(4,14,11) 104.9992 -DE/DX = 0. ! ! A42 A(4,14,28) 113.7915 -DE/DX = 0. ! ! A43 A(4,14,57) 108.4601 -DE/DX = 0. ! ! A44 A(11,14,28) 110.742 -DE/DX = 0. ! ! A45 A(11,14,57) 110.3377 -DE/DX = 0. ! ! A46 A(28,14,57) 108.4559 -DE/DX = 0. ! ! A47 A(2,15,12) 115.9508 -DE/DX = 0. ! ! A48 A(1,16,58) 110.562 -DE/DX = 0. ! ! A49 A(1,16,59) 110.5386 -DE/DX = 0. ! ! A50 A(1,16,60) 105.5501 -DE/DX = 0. ! ! A51 A(58,16,59) 108.9109 -DE/DX = 0. ! ! A52 A(58,16,60) 110.6519 -DE/DX = 0. ! ! A53 A(59,16,60) 110.607 -DE/DX = 0. ! ! A54 A(18,17,22) 121.6263 -DE/DX = 0. ! ! A55 A(17,18,19) 116.7535 -DE/DX = 0. ! ! A56 A(17,18,23) 114.8517 -DE/DX = 0. ! ! A57 A(19,18,23) 120.7966 -DE/DX = 0. ! ! A58 A(2,19,18) 108.3854 -DE/DX = 0. ! ! A59 A(21,20,23) 119.5617 -DE/DX = 0. ! ! A60 A(20,21,22) 118.2464 -DE/DX = 0. ! ! A61 A(20,21,24) 121.3914 -DE/DX = 0. ! ! A62 A(22,21,24) 120.309 -DE/DX = 0. ! ! A63 A(17,22,21) 114.831 -DE/DX = 0. ! ! A64 A(17,22,25) 112.1679 -DE/DX = 0. ! ! A65 A(17,22,61) 104.2485 -DE/DX = 0. ! ! A66 A(21,22,25) 112.1754 -DE/DX = 0. ! ! A67 A(21,22,61) 104.6177 -DE/DX = 0. ! ! A68 A(25,22,61) 107.9435 -DE/DX = 0. ! ! A69 A(18,23,20) 107.0438 -DE/DX = 0. ! ! A70 A(18,23,26) 118.8261 -DE/DX = 0. ! ! A71 A(18,23,62) 108.022 -DE/DX = 0. ! ! A72 A(20,23,26) 110.1546 -DE/DX = 0. ! ! A73 A(20,23,62) 103.6687 -DE/DX = 0. ! ! A74 A(26,23,62) 108.0732 -DE/DX = 0. ! ! A75 A(22,25,63) 108.8544 -DE/DX = 0. ! ! A76 A(22,25,64) 109.6209 -DE/DX = 0. ! ! A77 A(22,25,65) 112.1015 -DE/DX = 0. ! ! A78 A(63,25,64) 109.0087 -DE/DX = 0. ! ! A79 A(63,25,65) 108.5166 -DE/DX = 0. ! ! A80 A(64,25,65) 108.6867 -DE/DX = 0. ! ! A81 A(23,26,66) 108.0159 -DE/DX = 0. ! ! A82 A(23,26,67) 113.7838 -DE/DX = 0. ! ! A83 A(23,26,68) 107.9439 -DE/DX = 0. ! ! A84 A(66,26,67) 108.9679 -DE/DX = 0. ! ! A85 A(66,26,68) 108.1023 -DE/DX = 0. ! ! A86 A(67,26,68) 109.8674 -DE/DX = 0. ! ! A87 A(13,27,69) 110.5249 -DE/DX = 0. ! ! A88 A(13,27,70) 110.7543 -DE/DX = 0. ! ! A89 A(13,27,71) 109.2569 -DE/DX = 0. ! ! A90 A(69,27,70) 108.9373 -DE/DX = 0. ! ! A91 A(69,27,71) 109.2518 -DE/DX = 0. ! ! A92 A(70,27,71) 108.0664 -DE/DX = 0. ! ! A93 A(14,28,72) 109.3962 -DE/DX = 0. ! ! A94 A(14,28,73) 110.9355 -DE/DX = 0. ! ! A95 A(14,28,74) 109.3269 -DE/DX = 0. ! ! A96 A(72,28,73) 109.0021 -DE/DX = 0. ! ! A97 A(72,28,74) 108.2914 -DE/DX = 0. ! ! A98 A(73,28,74) 109.8422 -DE/DX = 0. ! ! A99 A(5,29,31) 118.7089 -DE/DX = 0. ! ! A100 A(5,29,35) 119.6062 -DE/DX = 0. ! ! A101 A(31,29,35) 121.2522 -DE/DX = 0. ! ! A102 A(6,30,38) 120.1964 -DE/DX = 0. ! ! A103 A(6,30,42) 118.5521 -DE/DX = 0. ! ! A104 A(38,30,42) 121.0996 -DE/DX = 0. ! ! A105 A(29,31,32) 118.2821 -DE/DX = 0. ! ! A106 A(29,31,36) 120.7939 -DE/DX = 0. ! ! A107 A(32,31,36) 120.9195 -DE/DX = 0. ! ! A108 A(31,32,33) 120.8779 -DE/DX = 0. ! ! A109 A(31,32,75) 119.8567 -DE/DX = 0. ! ! A110 A(33,32,75) 119.2228 -DE/DX = 0. ! ! A111 A(32,33,34) 120.036 -DE/DX = 0. ! ! A112 A(32,33,76) 119.6893 -DE/DX = 0. ! ! A113 A(34,33,76) 120.2424 -DE/DX = 0. ! ! A114 A(33,34,35) 121.027 -DE/DX = 0. ! ! A115 A(33,34,77) 119.4982 -DE/DX = 0. ! ! A116 A(35,34,77) 119.4698 -DE/DX = 0. ! ! A117 A(29,35,34) 118.4837 -DE/DX = 0. ! ! A118 A(29,35,37) 121.5652 -DE/DX = 0. ! ! A119 A(34,35,37) 119.9486 -DE/DX = 0. ! ! A120 A(31,36,45) 111.332 -DE/DX = 0. ! ! A121 A(31,36,46) 112.8581 -DE/DX = 0. ! ! A122 A(31,36,78) 107.7979 -DE/DX = 0. ! ! A123 A(45,36,46) 110.4262 -DE/DX = 0. ! ! A124 A(45,36,78) 106.6788 -DE/DX = 0. ! ! A125 A(46,36,78) 107.4412 -DE/DX = 0. ! ! A126 A(35,37,47) 111.2969 -DE/DX = 0. ! ! A127 A(35,37,48) 111.2586 -DE/DX = 0. ! ! A128 A(35,37,79) 107.6504 -DE/DX = 0. ! ! A129 A(47,37,48) 110.7829 -DE/DX = 0. ! ! A130 A(47,37,79) 107.8775 -DE/DX = 0. ! ! A131 A(48,37,79) 107.7974 -DE/DX = 0. ! ! A132 A(30,38,39) 118.074 -DE/DX = 0. ! ! A133 A(30,38,43) 122.9303 -DE/DX = 0. ! ! A134 A(39,38,43) 118.9451 -DE/DX = 0. ! ! A135 A(38,39,40) 121.1899 -DE/DX = 0. ! ! A136 A(38,39,80) 119.1763 -DE/DX = 0. ! ! A137 A(40,39,80) 119.6 -DE/DX = 0. ! ! A138 A(39,40,41) 120.1476 -DE/DX = 0. ! ! A139 A(39,40,81) 119.9298 -DE/DX = 0. ! ! A140 A(41,40,81) 119.8975 -DE/DX = 0. ! ! A141 A(40,41,42) 120.9876 -DE/DX = 0. ! ! A142 A(40,41,82) 119.3098 -DE/DX = 0. ! ! A143 A(42,41,82) 119.6878 -DE/DX = 0. ! ! A144 A(30,42,41) 118.4511 -DE/DX = 0. ! ! A145 A(30,42,44) 120.66 -DE/DX = 0. ! ! A146 A(41,42,44) 120.8245 -DE/DX = 0. ! ! A147 A(38,43,51) 112.5538 -DE/DX = 0. ! ! A148 A(38,43,52) 110.4934 -DE/DX = 0. ! ! A149 A(38,43,83) 107.9937 -DE/DX = 0. ! ! A150 A(51,43,52) 109.6853 -DE/DX = 0. ! ! A151 A(51,43,83) 107.6695 -DE/DX = 0. ! ! A152 A(52,43,83) 108.3019 -DE/DX = 0. ! ! A153 A(42,44,49) 112.9665 -DE/DX = 0. ! ! A154 A(42,44,50) 111.6172 -DE/DX = 0. ! ! A155 A(42,44,84) 107.0007 -DE/DX = 0. ! ! A156 A(49,44,50) 109.7612 -DE/DX = 0. ! ! A157 A(49,44,84) 108.0703 -DE/DX = 0. ! ! A158 A(50,44,84) 107.1579 -DE/DX = 0. ! ! A159 A(36,45,85) 110.4009 -DE/DX = 0. ! ! A160 A(36,45,86) 109.5298 -DE/DX = 0. ! ! A161 A(36,45,87) 111.2383 -DE/DX = 0. ! ! A162 A(85,45,86) 107.9699 -DE/DX = 0. ! ! A163 A(85,45,87) 108.7377 -DE/DX = 0. ! ! A164 A(86,45,87) 108.8897 -DE/DX = 0. ! ! A165 A(36,46,88) 109.4463 -DE/DX = 0. ! ! A166 A(36,46,89) 111.3685 -DE/DX = 0. ! ! A167 A(36,46,90) 110.7869 -DE/DX = 0. ! ! A168 A(88,46,89) 108.053 -DE/DX = 0. ! ! A169 A(88,46,90) 108.4577 -DE/DX = 0. ! ! A170 A(89,46,90) 108.6418 -DE/DX = 0. ! ! A171 A(37,47,91) 110.0577 -DE/DX = 0. ! ! A172 A(37,47,92) 111.0865 -DE/DX = 0. ! ! A173 A(37,47,93) 110.2198 -DE/DX = 0. ! ! A174 A(91,47,92) 108.4391 -DE/DX = 0. ! ! A175 A(91,47,93) 108.1482 -DE/DX = 0. ! ! A176 A(92,47,93) 108.8159 -DE/DX = 0. ! ! A177 A(37,48,94) 109.7995 -DE/DX = 0. ! ! A178 A(37,48,95) 110.7961 -DE/DX = 0. ! ! A179 A(37,48,96) 110.8522 -DE/DX = 0. ! ! A180 A(94,48,95) 108.4088 -DE/DX = 0. ! ! A181 A(94,48,96) 108.4272 -DE/DX = 0. ! ! A182 A(95,48,96) 108.4845 -DE/DX = 0. ! ! A183 A(44,49,97) 109.5677 -DE/DX = 0. ! ! A184 A(44,49,98) 111.2346 -DE/DX = 0. ! ! A185 A(44,49,99) 110.804 -DE/DX = 0. ! ! A186 A(97,49,98) 108.0411 -DE/DX = 0. ! ! A187 A(97,49,99) 108.7047 -DE/DX = 0. ! ! A188 A(98,49,99) 108.4089 -DE/DX = 0. ! ! A189 A(44,50,100) 109.5734 -DE/DX = 0. ! ! A190 A(44,50,101) 110.942 -DE/DX = 0. ! ! A191 A(44,50,102) 110.7863 -DE/DX = 0. ! ! A192 A(100,50,101) 108.1812 -DE/DX = 0. ! ! A193 A(100,50,102) 108.586 -DE/DX = 0. ! ! A194 A(101,50,102) 108.7001 -DE/DX = 0. ! ! A195 A(43,51,103) 109.5729 -DE/DX = 0. ! ! A196 A(43,51,104) 110.1886 -DE/DX = 0. ! ! A197 A(43,51,105) 111.1889 -DE/DX = 0. ! ! A198 A(103,51,104) 108.5523 -DE/DX = 0. ! ! A199 A(103,51,105) 108.4426 -DE/DX = 0. ! ! A200 A(104,51,105) 108.8355 -DE/DX = 0. ! ! A201 A(43,52,106) 109.6523 -DE/DX = 0. ! ! A202 A(43,52,107) 110.5204 -DE/DX = 0. ! ! A203 A(43,52,108) 111.4753 -DE/DX = 0. ! ! A204 A(106,52,107) 108.2993 -DE/DX = 0. ! ! A205 A(106,52,108) 108.5083 -DE/DX = 0. ! ! A206 A(107,52,108) 108.3023 -DE/DX = 0. ! ! A207 A(8,53,109) 111.9069 -DE/DX = 0. ! ! A208 A(8,53,110) 110.8879 -DE/DX = 0. ! ! A209 A(8,53,111) 110.6137 -DE/DX = 0. ! ! A210 A(109,53,110) 107.9449 -DE/DX = 0. ! ! A211 A(109,53,111) 107.3075 -DE/DX = 0. ! ! A212 A(110,53,111) 108.0146 -DE/DX = 0. ! ! A213 A(10,54,112) 113.0687 -DE/DX = 0. ! ! A214 A(10,54,113) 110.1348 -DE/DX = 0. ! ! A215 A(10,54,114) 109.7636 -DE/DX = 0. ! ! A216 A(112,54,113) 108.2628 -DE/DX = 0. ! ! A217 A(112,54,114) 108.5263 -DE/DX = 0. ! ! A218 A(113,54,114) 106.8776 -DE/DX = 0. ! ! D1 D(16,1,4,7) -0.098 -DE/DX = 0. ! ! D2 D(16,1,4,14) -178.5241 -DE/DX = 0. ! ! D3 D(4,1,16,58) 60.0396 -DE/DX = 0. ! ! D4 D(4,1,16,59) -60.6367 -DE/DX = 0. ! ! D5 D(4,1,16,60) 179.7345 -DE/DX = 0. ! ! D6 D(5,2,3,13) 28.0918 -DE/DX = 0. ! ! D7 D(6,2,3,13) 148.2814 -DE/DX = 0. ! ! D8 D(15,2,3,13) -15.5486 -DE/DX = 0. ! ! D9 D(19,2,3,13) -114.7251 -DE/DX = 0. ! ! D10 D(3,2,5,8) 129.5973 -DE/DX = 0. ! ! D11 D(3,2,5,29) -50.3944 -DE/DX = 0. ! ! D12 D(6,2,5,8) 5.8333 -DE/DX = 0. ! ! D13 D(6,2,5,29) -174.1584 -DE/DX = 0. ! ! D14 D(15,2,5,8) 171.1707 -DE/DX = 0. ! ! D15 D(15,2,5,29) -8.821 -DE/DX = 0. ! ! D16 D(19,2,5,8) -96.5577 -DE/DX = 0. ! ! D17 D(19,2,5,29) 83.4506 -DE/DX = 0. ! ! D18 D(3,2,6,10) -162.014 -DE/DX = 0. ! ! D19 D(3,2,6,30) 27.2934 -DE/DX = 0. ! ! D20 D(5,2,6,10) -4.5568 -DE/DX = 0. ! ! D21 D(5,2,6,30) -175.2494 -DE/DX = 0. ! ! D22 D(15,2,6,10) -75.2549 -DE/DX = 0. ! ! D23 D(15,2,6,30) 114.0525 -DE/DX = 0. ! ! D24 D(19,2,6,10) 122.4653 -DE/DX = 0. ! ! D25 D(19,2,6,30) -48.2273 -DE/DX = 0. ! ! D26 D(3,2,15,12) 9.2877 -DE/DX = 0. ! ! D27 D(5,2,15,12) -152.8683 -DE/DX = 0. ! ! D28 D(6,2,15,12) -81.9922 -DE/DX = 0. ! ! D29 D(19,2,15,12) 80.5878 -DE/DX = 0. ! ! D30 D(3,2,19,18) 5.7316 -DE/DX = 0. ! ! D31 D(5,2,19,18) -154.7609 -DE/DX = 0. ! ! D32 D(6,2,19,18) 109.29 -DE/DX = 0. ! ! D33 D(15,2,19,18) -66.0251 -DE/DX = 0. ! ! D34 D(2,3,13,12) 18.1649 -DE/DX = 0. ! ! D35 D(2,3,13,27) -104.5185 -DE/DX = 0. ! ! D36 D(2,3,13,56) 134.0018 -DE/DX = 0. ! ! D37 D(1,4,14,11) -175.6028 -DE/DX = 0. ! ! D38 D(1,4,14,28) -54.3491 -DE/DX = 0. ! ! D39 D(1,4,14,57) 66.4426 -DE/DX = 0. ! ! D40 D(7,4,14,11) 6.017 -DE/DX = 0. ! ! D41 D(7,4,14,28) 127.2707 -DE/DX = 0. ! ! D42 D(7,4,14,57) -111.9376 -DE/DX = 0. ! ! D43 D(2,5,8,9) -5.7167 -DE/DX = 0. ! ! D44 D(2,5,8,53) 173.9084 -DE/DX = 0. ! ! D45 D(29,5,8,9) 174.2748 -DE/DX = 0. ! ! D46 D(29,5,8,53) -6.1002 -DE/DX = 0. ! ! D47 D(2,5,29,31) 94.4662 -DE/DX = 0. ! ! D48 D(2,5,29,35) -78.081 -DE/DX = 0. ! ! D49 D(8,5,29,31) -85.5264 -DE/DX = 0. ! ! D50 D(8,5,29,35) 101.9264 -DE/DX = 0. ! ! D51 D(2,6,10,9) 3.0673 -DE/DX = 0. ! ! D52 D(2,6,10,54) -176.1281 -DE/DX = 0. ! ! D53 D(30,6,10,9) 173.0009 -DE/DX = 0. ! ! D54 D(30,6,10,54) -6.1946 -DE/DX = 0. ! ! D55 D(2,6,30,38) 94.1587 -DE/DX = 0. ! ! D56 D(2,6,30,42) -81.4111 -DE/DX = 0. ! ! D57 D(10,6,30,38) -77.317 -DE/DX = 0. ! ! D58 D(10,6,30,42) 107.1131 -DE/DX = 0. ! ! D59 D(5,8,9,10) 2.1179 -DE/DX = 0. ! ! D60 D(5,8,9,55) -179.2429 -DE/DX = 0. ! ! D61 D(53,8,9,10) -177.5168 -DE/DX = 0. ! ! D62 D(53,8,9,55) 1.1223 -DE/DX = 0. ! ! D63 D(5,8,53,109) 62.1004 -DE/DX = 0. ! ! D64 D(5,8,53,110) -177.3087 -DE/DX = 0. ! ! D65 D(5,8,53,111) -57.4936 -DE/DX = 0. ! ! D66 D(9,8,53,109) -118.2464 -DE/DX = 0. ! ! D67 D(9,8,53,110) 2.3445 -DE/DX = 0. ! ! D68 D(9,8,53,111) 122.1596 -DE/DX = 0. ! ! D69 D(8,9,10,6) -0.7 -DE/DX = 0. ! ! D70 D(8,9,10,54) 178.5493 -DE/DX = 0. ! ! D71 D(55,9,10,6) -179.3457 -DE/DX = 0. ! ! D72 D(55,9,10,54) -0.0964 -DE/DX = 0. ! ! D73 D(6,10,54,112) -11.108 -DE/DX = 0. ! ! D74 D(6,10,54,113) 110.1526 -DE/DX = 0. ! ! D75 D(6,10,54,114) -132.44 -DE/DX = 0. ! ! D76 D(9,10,54,112) 169.6232 -DE/DX = 0. ! ! D77 D(9,10,54,113) -69.1163 -DE/DX = 0. ! ! D78 D(9,10,54,114) 48.2912 -DE/DX = 0. ! ! D79 D(14,11,12,13) 177.1345 -DE/DX = 0. ! ! D80 D(14,11,12,15) -2.1 -DE/DX = 0. ! ! D81 D(12,11,14,4) -152.97 -DE/DX = 0. ! ! D82 D(12,11,14,28) 83.7965 -DE/DX = 0. ! ! D83 D(12,11,14,57) -36.2957 -DE/DX = 0. ! ! D84 D(11,12,13,3) 170.8658 -DE/DX = 0. ! ! D85 D(11,12,13,27) -64.3323 -DE/DX = 0. ! ! D86 D(11,12,13,56) 51.591 -DE/DX = 0. ! ! D87 D(15,12,13,3) -9.88 -DE/DX = 0. ! ! D88 D(15,12,13,27) 114.922 -DE/DX = 0. ! ! D89 D(15,12,13,56) -129.1548 -DE/DX = 0. ! ! D90 D(11,12,15,2) 176.6493 -DE/DX = 0. ! ! D91 D(13,12,15,2) -2.5452 -DE/DX = 0. ! ! D92 D(3,13,27,69) 178.4251 -DE/DX = 0. ! ! D93 D(3,13,27,70) 57.5979 -DE/DX = 0. ! ! D94 D(3,13,27,71) -61.3282 -DE/DX = 0. ! ! D95 D(12,13,27,69) 57.0916 -DE/DX = 0. ! ! D96 D(12,13,27,70) -63.7355 -DE/DX = 0. ! ! D97 D(12,13,27,71) 177.3384 -DE/DX = 0. ! ! D98 D(56,13,27,69) -57.9457 -DE/DX = 0. ! ! D99 D(56,13,27,70) -178.7729 -DE/DX = 0. ! ! D100 D(56,13,27,71) 62.301 -DE/DX = 0. ! ! D101 D(4,14,28,72) 57.0047 -DE/DX = 0. ! ! D102 D(4,14,28,73) -63.2796 -DE/DX = 0. ! ! D103 D(4,14,28,74) 175.435 -DE/DX = 0. ! ! D104 D(11,14,28,72) 175.0004 -DE/DX = 0. ! ! D105 D(11,14,28,73) 54.7162 -DE/DX = 0. ! ! D106 D(11,14,28,74) -66.5693 -DE/DX = 0. ! ! D107 D(57,14,28,72) -63.7893 -DE/DX = 0. ! ! D108 D(57,14,28,73) 175.9265 -DE/DX = 0. ! ! D109 D(57,14,28,74) 54.641 -DE/DX = 0. ! ! D110 D(22,17,18,19) 128.408 -DE/DX = 0. ! ! D111 D(22,17,18,23) -21.5172 -DE/DX = 0. ! ! D112 D(18,17,22,21) -12.1608 -DE/DX = 0. ! ! D113 D(18,17,22,25) 117.4537 -DE/DX = 0. ! ! D114 D(18,17,22,61) -126.0146 -DE/DX = 0. ! ! D115 D(17,18,19,2) 99.23 -DE/DX = 0. ! ! D116 D(23,18,19,2) -112.7331 -DE/DX = 0. ! ! D117 D(17,18,23,20) 50.9939 -DE/DX = 0. ! ! D118 D(17,18,23,26) -74.4617 -DE/DX = 0. ! ! D119 D(17,18,23,62) 162.0729 -DE/DX = 0. ! ! D120 D(19,18,23,20) -97.6105 -DE/DX = 0. ! ! D121 D(19,18,23,26) 136.9339 -DE/DX = 0. ! ! D122 D(19,18,23,62) 13.4685 -DE/DX = 0. ! ! D123 D(23,20,21,22) 19.0452 -DE/DX = 0. ! ! D124 D(23,20,21,24) -163.5996 -DE/DX = 0. ! ! D125 D(21,20,23,18) -50.5305 -DE/DX = 0. ! ! D126 D(21,20,23,26) 79.9896 -DE/DX = 0. ! ! D127 D(21,20,23,62) -164.5835 -DE/DX = 0. ! ! D128 D(20,21,22,17) 14.5796 -DE/DX = 0. ! ! D129 D(20,21,22,25) -115.0312 -DE/DX = 0. ! ! D130 D(20,21,22,61) 128.2174 -DE/DX = 0. ! ! D131 D(24,21,22,17) -162.8053 -DE/DX = 0. ! ! D132 D(24,21,22,25) 67.5839 -DE/DX = 0. ! ! D133 D(24,21,22,61) -49.1675 -DE/DX = 0. ! ! D134 D(17,22,25,63) 171.9326 -DE/DX = 0. ! ! D135 D(17,22,25,64) 52.7801 -DE/DX = 0. ! ! D136 D(17,22,25,65) -68.0096 -DE/DX = 0. ! ! D137 D(21,22,25,63) -57.0907 -DE/DX = 0. ! ! D138 D(21,22,25,64) -176.2432 -DE/DX = 0. ! ! D139 D(21,22,25,65) 62.9671 -DE/DX = 0. ! ! D140 D(61,22,25,63) 57.646 -DE/DX = 0. ! ! D141 D(61,22,25,64) -61.5065 -DE/DX = 0. ! ! D142 D(61,22,25,65) 177.7039 -DE/DX = 0. ! ! D143 D(18,23,26,66) 156.5189 -DE/DX = 0. ! ! D144 D(18,23,26,67) 35.3977 -DE/DX = 0. ! ! D145 D(18,23,26,68) -86.817 -DE/DX = 0. ! ! D146 D(20,23,26,66) 32.5754 -DE/DX = 0. ! ! D147 D(20,23,26,67) -88.5458 -DE/DX = 0. ! ! D148 D(20,23,26,68) 149.2395 -DE/DX = 0. ! ! D149 D(62,23,26,66) -80.041 -DE/DX = 0. ! ! D150 D(62,23,26,67) 158.8378 -DE/DX = 0. ! ! D151 D(62,23,26,68) 36.6231 -DE/DX = 0. ! ! D152 D(5,29,31,32) -170.0839 -DE/DX = 0. ! ! D153 D(5,29,31,36) 9.1504 -DE/DX = 0. ! ! D154 D(35,29,31,32) 2.3357 -DE/DX = 0. ! ! D155 D(35,29,31,36) -178.43 -DE/DX = 0. ! ! D156 D(5,29,35,34) 170.8066 -DE/DX = 0. ! ! D157 D(5,29,35,37) -8.6181 -DE/DX = 0. ! ! D158 D(31,29,35,34) -1.5461 -DE/DX = 0. ! ! D159 D(31,29,35,37) 179.0292 -DE/DX = 0. ! ! D160 D(6,30,38,39) -173.2198 -DE/DX = 0. ! ! D161 D(6,30,38,43) 9.3957 -DE/DX = 0. ! ! D162 D(42,30,38,39) 2.2354 -DE/DX = 0. ! ! D163 D(42,30,38,43) -175.1491 -DE/DX = 0. ! ! D164 D(6,30,42,41) 174.5953 -DE/DX = 0. ! ! D165 D(6,30,42,44) -8.2986 -DE/DX = 0. ! ! D166 D(38,30,42,41) -0.9329 -DE/DX = 0. ! ! D167 D(38,30,42,44) 176.1732 -DE/DX = 0. ! ! D168 D(29,31,32,33) -1.3321 -DE/DX = 0. ! ! D169 D(29,31,32,75) -178.939 -DE/DX = 0. ! ! D170 D(36,31,32,33) 179.4346 -DE/DX = 0. ! ! D171 D(36,31,32,75) 1.8277 -DE/DX = 0. ! ! D172 D(29,31,36,45) -89.2673 -DE/DX = 0. ! ! D173 D(29,31,36,46) 145.8968 -DE/DX = 0. ! ! D174 D(29,31,36,78) 27.4104 -DE/DX = 0. ! ! D175 D(32,31,36,45) 89.9466 -DE/DX = 0. ! ! D176 D(32,31,36,46) -34.8893 -DE/DX = 0. ! ! D177 D(32,31,36,78) -153.3756 -DE/DX = 0. ! ! D178 D(31,32,33,34) -0.4337 -DE/DX = 0. ! ! D179 D(31,32,33,76) -178.3735 -DE/DX = 0. ! ! D180 D(75,32,33,34) 177.1882 -DE/DX = 0. ! ! D181 D(75,32,33,76) -0.7516 -DE/DX = 0. ! ! D182 D(32,33,34,35) 1.2648 -DE/DX = 0. ! ! D183 D(32,33,34,77) -177.9172 -DE/DX = 0. ! ! D184 D(76,33,34,35) 179.1931 -DE/DX = 0. ! ! D185 D(76,33,34,77) 0.0112 -DE/DX = 0. ! ! D186 D(33,34,35,29) -0.2791 -DE/DX = 0. ! ! D187 D(33,34,35,37) 179.1552 -DE/DX = 0. ! ! D188 D(77,34,35,29) 178.9031 -DE/DX = 0. ! ! D189 D(77,34,35,37) -1.6626 -DE/DX = 0. ! ! D190 D(29,35,37,47) 119.3799 -DE/DX = 0. ! ! D191 D(29,35,37,48) -116.5433 -DE/DX = 0. ! ! D192 D(29,35,37,79) 1.3588 -DE/DX = 0. ! ! D193 D(34,35,37,47) -60.0364 -DE/DX = 0. ! ! D194 D(34,35,37,48) 64.0403 -DE/DX = 0. ! ! D195 D(34,35,37,79) -178.0576 -DE/DX = 0. ! ! D196 D(31,36,45,85) -178.9436 -DE/DX = 0. ! ! D197 D(31,36,45,86) 62.294 -DE/DX = 0. ! ! D198 D(31,36,45,87) -58.1299 -DE/DX = 0. ! ! D199 D(46,36,45,85) -52.7554 -DE/DX = 0. ! ! D200 D(46,36,45,86) -171.5178 -DE/DX = 0. ! ! D201 D(46,36,45,87) 68.0583 -DE/DX = 0. ! ! D202 D(78,36,45,85) 63.6976 -DE/DX = 0. ! ! D203 D(78,36,45,86) -55.0647 -DE/DX = 0. ! ! D204 D(78,36,45,87) -175.4886 -DE/DX = 0. ! ! D205 D(31,36,46,88) -171.2285 -DE/DX = 0. ! ! D206 D(31,36,46,89) 69.3622 -DE/DX = 0. ! ! D207 D(31,36,46,90) -51.68 -DE/DX = 0. ! ! D208 D(45,36,46,88) 63.4436 -DE/DX = 0. ! ! D209 D(45,36,46,89) -55.9656 -DE/DX = 0. ! ! D210 D(45,36,46,90) -177.0079 -DE/DX = 0. ! ! D211 D(78,36,46,88) -52.5343 -DE/DX = 0. ! ! D212 D(78,36,46,89) -171.9436 -DE/DX = 0. ! ! D213 D(78,36,46,90) 67.0142 -DE/DX = 0. ! ! D214 D(35,37,47,91) -177.0816 -DE/DX = 0. ! ! D215 D(35,37,47,92) 62.8078 -DE/DX = 0. ! ! D216 D(35,37,47,93) -57.8827 -DE/DX = 0. ! ! D217 D(48,37,47,91) 58.5728 -DE/DX = 0. ! ! D218 D(48,37,47,92) -61.5378 -DE/DX = 0. ! ! D219 D(48,37,47,93) 177.7717 -DE/DX = 0. ! ! D220 D(79,37,47,91) -59.1976 -DE/DX = 0. ! ! D221 D(79,37,47,92) -179.3082 -DE/DX = 0. ! ! D222 D(79,37,47,93) 60.0013 -DE/DX = 0. ! ! D223 D(35,37,48,94) 177.1004 -DE/DX = 0. ! ! D224 D(35,37,48,95) 57.3808 -DE/DX = 0. ! ! D225 D(35,37,48,96) -63.1217 -DE/DX = 0. ! ! D226 D(47,37,48,94) -58.5321 -DE/DX = 0. ! ! D227 D(47,37,48,95) -178.2517 -DE/DX = 0. ! ! D228 D(47,37,48,96) 61.2457 -DE/DX = 0. ! ! D229 D(79,37,48,94) 59.2872 -DE/DX = 0. ! ! D230 D(79,37,48,95) -60.4324 -DE/DX = 0. ! ! D231 D(79,37,48,96) 179.065 -DE/DX = 0. ! ! D232 D(30,38,39,40) -1.5117 -DE/DX = 0. ! ! D233 D(30,38,39,80) -179.3854 -DE/DX = 0. ! ! D234 D(43,38,39,40) 175.9798 -DE/DX = 0. ! ! D235 D(43,38,39,80) -1.8939 -DE/DX = 0. ! ! D236 D(30,38,43,51) -121.1071 -DE/DX = 0. ! ! D237 D(30,38,43,52) 115.8943 -DE/DX = 0. ! ! D238 D(30,38,43,83) -2.3919 -DE/DX = 0. ! ! D239 D(39,38,43,51) 61.5301 -DE/DX = 0. ! ! D240 D(39,38,43,52) -61.4685 -DE/DX = 0. ! ! D241 D(39,38,43,83) -179.7547 -DE/DX = 0. ! ! D242 D(38,39,40,41) -0.5127 -DE/DX = 0. ! ! D243 D(38,39,40,81) -178.69 -DE/DX = 0. ! ! D244 D(80,39,40,41) 177.3521 -DE/DX = 0. ! ! D245 D(80,39,40,81) -0.8252 -DE/DX = 0. ! ! D246 D(39,40,41,42) 1.8879 -DE/DX = 0. ! ! D247 D(39,40,41,82) -176.7106 -DE/DX = 0. ! ! D248 D(81,40,41,42) -179.9343 -DE/DX = 0. ! ! D249 D(81,40,41,82) 1.4673 -DE/DX = 0. ! ! D250 D(40,41,42,30) -1.1532 -DE/DX = 0. ! ! D251 D(40,41,42,44) -178.2543 -DE/DX = 0. ! ! D252 D(82,41,42,30) 177.44 -DE/DX = 0. ! ! D253 D(82,41,42,44) 0.3389 -DE/DX = 0. ! ! D254 D(30,42,44,49) 157.3874 -DE/DX = 0. ! ! D255 D(30,42,44,50) -78.3543 -DE/DX = 0. ! ! D256 D(30,42,44,84) 38.581 -DE/DX = 0. ! ! D257 D(41,42,44,49) -25.5756 -DE/DX = 0. ! ! D258 D(41,42,44,50) 98.6826 -DE/DX = 0. ! ! D259 D(41,42,44,84) -144.3821 -DE/DX = 0. ! ! D260 D(38,43,51,103) -178.8039 -DE/DX = 0. ! ! D261 D(38,43,51,104) 61.821 -DE/DX = 0. ! ! D262 D(38,43,51,105) -58.9407 -DE/DX = 0. ! ! D263 D(52,43,51,103) -55.3541 -DE/DX = 0. ! ! D264 D(52,43,51,104) -174.7292 -DE/DX = 0. ! ! D265 D(52,43,51,105) 64.5092 -DE/DX = 0. ! ! D266 D(83,43,51,103) 62.2912 -DE/DX = 0. ! ! D267 D(83,43,51,104) -57.0839 -DE/DX = 0. ! ! D268 D(83,43,51,105) -177.8455 -DE/DX = 0. ! ! D269 D(38,43,52,106) -173.1353 -DE/DX = 0. ! ! D270 D(38,43,52,107) 67.5469 -DE/DX = 0. ! ! D271 D(38,43,52,108) -52.9554 -DE/DX = 0. ! ! D272 D(51,43,52,106) 62.2124 -DE/DX = 0. ! ! D273 D(51,43,52,107) -57.1054 -DE/DX = 0. ! ! D274 D(51,43,52,108) -177.6077 -DE/DX = 0. ! ! D275 D(83,43,52,106) -55.0376 -DE/DX = 0. ! ! D276 D(83,43,52,107) -174.3554 -DE/DX = 0. ! ! D277 D(83,43,52,108) 65.1423 -DE/DX = 0. ! ! D278 D(42,44,49,97) -168.5854 -DE/DX = 0. ! ! D279 D(42,44,49,98) 72.0254 -DE/DX = 0. ! ! D280 D(42,44,49,99) -48.6426 -DE/DX = 0. ! ! D281 D(50,44,49,97) 66.1464 -DE/DX = 0. ! ! D282 D(50,44,49,98) -53.2428 -DE/DX = 0. ! ! D283 D(50,44,49,99) -173.9108 -DE/DX = 0. ! ! D284 D(84,44,49,97) -50.4016 -DE/DX = 0. ! ! D285 D(84,44,49,98) -169.7908 -DE/DX = 0. ! ! D286 D(84,44,49,99) 69.5412 -DE/DX = 0. ! ! D287 D(42,44,50,100) -177.2936 -DE/DX = 0. ! ! D288 D(42,44,50,101) 63.3226 -DE/DX = 0. ! ! D289 D(42,44,50,102) -57.5054 -DE/DX = 0. ! ! D290 D(49,44,50,100) -51.2542 -DE/DX = 0. ! ! D291 D(49,44,50,101) -170.638 -DE/DX = 0. ! ! D292 D(49,44,50,102) 68.534 -DE/DX = 0. ! ! D293 D(84,44,50,100) 65.8664 -DE/DX = 0. ! ! D294 D(84,44,50,101) -53.5174 -DE/DX = 0. ! ! D295 D(84,44,50,102) -174.3454 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-VIKING457\Freq\RB3LYP\Gen\C42H60Mg1N2O9\RZEPA\27-Mar-2004\0\\ # B3LYP/GEN FREQ GUESS=READ GEOM=CHECKPOINT\\from RRSS_fm.gjf\\0,1\O,- 6.3245965224,1.478322645,-0.4848610542\Mg,0.4707177508,-0.6066318366,0 .0710647837\O,0.6621977616,1.1465608188,-1.1300625069\C,-5.1718513185, 1.7911910564,-1.1185586307\N,-0.4924037165,-2.3491559948,0.6980113329\ N,2.1624625469,-1.7685154694,-0.3311591529\O,-5.1194369787,2.271199632 9,-2.226234821\C,0.034384455,-3.5674397699,0.8297963712\C,1.3412346264 ,-3.9056999342,0.4479316798\C,2.336536707,-3.0616577645,-0.0888428922\ O,-2.8182658522,1.8825127476,-0.9648367309\C,-1.6636263301,1.256737461 2,-0.7669472933\C,-0.4911564434,1.7557397408,-1.6058286836\C,-3.982740 8848,1.4104948673,-0.2424648764\O,-1.5264384107,0.3285854366,0.0200993 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IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 4 days 13 hours 45 minutes 7.1 seconds. File lengths (MBytes): RWF= 6853 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 98.