Entering Gaussian System, Link 0=/opt/g09/g09 Initial command: /opt/g09/l1.exe /data/scr/lmishra/16443/Gau-24581.inp -scrdir=/data/scr/lmishra/16443/ Entering Link 1 = /opt/g09/l1.exe PID= 24582. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Nov-2014 ****************************************** %Lindaworker=compute-0-11:4 SetLPE: input flags="" SetLPE: new flags="-mp 4 -nodelist 'compute-0-11.local' -opt 'Tsnet.compute-0-11_local.speedfactor: 4'" Will use up to 4 processors via Linda. %chk=ASAL.chk %mem=200mw ---------------------------------------------------------- # opt=restart freq b3lyp gen geom=connectivity pseudo=read ---------------------------------------------------------- 99/5=4/99; Restoring state from the checkpoint file "ASAL.chk". Title: ASAL Route: # opt freq b3lyp gen geom=connectivity pseudo=read YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 99 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 21 11:17:18 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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; Structure from the checkpoint file: ASAL.chk ---- ASAL ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5897638377,0.7535074105,-0.0996866034 C,0,0.2698790319,0.0025103856,1.0287395413 C,0,1.2231976687,-0.0330979702,2.0478935758 C,0,2.4627792357,0.6473913573,1.9580320157 C,0,2.7594185703,1.4045855648,0.8159276881 C,0,1.8141527134,1.4457253946,-0.2030103752 N,0,1.2545049066,-0.6478811447,3.2865524428 C,0,2.4698502159,-0.3402214529,3.8707307499 N,0,3.2118829073,0.4318731994,3.1007581636 C,0,2.8703653873,-0.8192400191,5.1978812666 C,0,1.974643065,-1.4183824514,6.0920809294 C,0,2.4101774223,-1.8626753409,7.3503419265 C,0,3.7525915387,-1.7045273021,7.7174531523 C,0,4.6437930853,-1.0997806046,6.8298344962 C,0,4.2104502764,-0.6600819207,5.5807860654 N,0,6.0135982216,-0.8879876164,7.2029056671 C,0,1.4880502132,-2.4922928665,8.303293509 N,0,1.8371985184,-3.3635875107,9.2246613807 C,0,0.6650414678,-3.6805722456,9.8909905072 C,0,-0.4256420442,-2.9627079921,9.3404824365 N,0,0.1280949009,-2.2265386335,8.3067754349 C,0,0.4501025785,-4.557849568,10.9626696456 C,0,-0.8438057983,-4.6799045651,11.4572883589 C,0,-1.915051765,-3.9495706621,10.9026783683 C,0,-1.7266986035,-3.0782719429,9.8324547058 C,0,6.8826436339,-1.6073633646,6.5559366913 C,0,8.3138961459,-1.5234076788,6.6511970629 C,0,8.961469534,-0.537082187,7.4496929679 C,0,10.3741762272,-0.5098748904,7.4623695743 C,0,11.107469827,-1.4227134865,6.7207545029 C,0,10.471963512,-2.3982858951,5.9302968326 C,0,9.0905684933,-2.4370003063,5.9006950543 O,0,8.2953888393,0.3374552768,8.1764182654 C,0,7.9329996713,2.5969716423,0.7798775908 C,0,8.8211258907,3.3518764378,1.5417380653 C,0,8.6132161698,3.3565321678,2.9215455421 C,0,7.5657210919,2.6317804029,3.5372437273 C,0,6.6667988185,1.8954676386,2.7534466049 C,0,6.872272483,1.886323795,1.3768923163 N,0,9.2693070175,3.988070371,3.9673902438 C,0,8.6451796439,3.6330737682,5.1362999981 N,0,7.6178443825,2.8220587162,4.912261119 C,0,9.0109938908,4.1288064146,6.4647339134 C,0,8.6535054097,3.3228305282,7.5498168822 C,0,8.6687350177,3.8098879406,8.8543353464 C,0,9.2182068548,5.0851195117,9.0727653341 C,0,9.705634206,5.8560794168,8.0085609608 C,0,9.5531489488,5.3998017528,6.6857841155 N,0,10.2428433141,7.1219437421,8.3120853308 C,0,8.0445589765,3.0984199697,9.9892268153 N,0,8.3332283201,3.497755898,11.2198027927 C,0,7.466376701,2.8066101778,12.0234388257 C,0,6.6161975865,1.9976709688,11.2195158708 N,0,7.02569343,2.1447530502,9.891091825 C,0,7.3409963697,2.8383292878,13.4193435146 C,0,6.3474272898,2.0686481855,14.0123483917 C,0,5.4703063234,1.3032965121,13.2220436132 C,0,5.5776604321,1.2598355838,11.8305979065 C,0,11.212667676,7.6192492111,7.6164410925 C,0,11.7454147707,8.9428538958,7.8651265211 C,0,11.2076010976,9.7690783096,8.893436647 C,0,11.7480137187,11.0492764106,9.0988058859 C,0,12.7960075208,11.5011624428,8.3080373915 C,0,13.3383535444,10.6961627928,7.2927059648 C,0,12.8115227221,9.4317988174,7.0829244112 O,0,10.2001372319,9.3632280962,9.6746622024 Al,0,6.5184550095,0.7625509612,8.4788539606 O,0,6.1152776641,1.8601306873,6.9470761546 O,0,6.6366522206,-0.7063172658,9.9487757195 O,0,4.6646548092,0.7909007573,8.9959654917 N,0,3.7108398158,1.6862239373,8.8301515045 O,0,2.6943613936,1.5386392245,9.4818490826 O,0,3.8817806127,2.6170594756,8.0133467614 H,0,-0.1225677775,0.8104980221,-0.9172524563 H,0,-0.6763711852,-0.5243925713,1.1066153066 H,0,3.6985795882,1.9438254609,0.7459736603 H,0,2.0174150619,2.0250463046,-1.0986580118 H,0,0.5642040666,-1.2851421138,3.6499717671 H,0,0.9319951434,-1.5515481614,5.8179705975 H,0,4.0825522053,-2.0377631498,8.6932085643 H,0,4.9006656928,-0.1755419311,4.9019590458 H,0,-0.3147086804,-1.4580647236,7.82706886 H,0,1.2791227701,-5.1147677282,11.3869638001 H,0,-1.0378809558,-5.3494395551,12.2899449833 H,0,-2.9107741828,-4.069556194,11.3190773408 H,0,-2.5546402211,-2.5182907559,9.408115673 H,0,6.501900954,-2.356106781,5.8546017972 H,0,10.8584128074,0.2463820293,8.0714142605 H,0,12.1930963343,-1.3811314091,6.750807019 H,0,11.0573428187,-3.1059381959,5.3529400003 H,0,8.5763947683,-3.178485051,5.2934135651 H,0,8.0568642417,2.5615163569,-0.2982207027 H,0,9.6307507594,3.9096527704,1.0812980956 H,0,5.8219464041,1.3729125985,3.1920470243 H,0,6.1963369291,1.3168268452,0.7461474043 H,0,10.1120571029,4.5376884367,3.905874708 H,0,8.3507718896,2.3112430876,7.3622299787 H,0,9.253534878,5.4778355111,10.0820104002 H,0,9.7673053259,6.0688379227,5.8575132169 H,0,8.0078626643,3.4623685586,14.0065135147 H,0,6.2261894163,2.0768372311,15.0916492462 H,0,4.6650876572,0.7524566979,13.7001017932 H,0,4.8045605291,0.764308766,11.2513315494 H,0,11.6836402545,7.0435865688,6.8079063216 H,0,11.3239456853,11.6631941839,9.8863190025 H,0,13.2014494343,12.4942048906,8.4814175775 H,0,14.1583484902,11.0600053002,6.6823898163 H,0,13.2176390586,8.7921718008,6.3023018756 H,0,9.9583361054,8.4381103423,9.3914648704 H,0,6.6535272555,2.2262484632,6.1667462622 H,0,5.2745535647,2.3556955928,7.1234746637 H,0,7.5861642217,-0.8698499722,10.0568608396 H,0,6.3132277361,-0.3828671913,10.8162713968 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3927 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4103 calculate D2E/DX2 analytically ! ! R3 R(1,74) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.396 calculate D2E/DX2 analytically ! ! R5 R(2,75) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4169 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.3832 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.402 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3833 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3905 calculate D2E/DX2 analytically ! ! R11 R(5,76) 1.0852 calculate D2E/DX2 analytically ! ! R12 R(6,77) 1.0859 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3831 calculate D2E/DX2 analytically ! ! R14 R(7,78) 1.0073 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.4667 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4003 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.4028 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4037 calculate D2E/DX2 analytically ! ! R19 R(11,79) 1.0863 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.4007 calculate D2E/DX2 analytically ! ! R21 R(12,17) 1.4679 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3956 calculate D2E/DX2 analytically ! ! R23 R(13,73) 4.3336 calculate D2E/DX2 analytically ! ! R24 R(13,80) 1.0826 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3933 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.4354 calculate D2E/DX2 analytically ! ! R27 R(14,73) 3.9745 calculate D2E/DX2 analytically ! ! R28 R(15,81) 1.0826 calculate D2E/DX2 analytically ! ! R29 R(16,26) 1.3005 calculate D2E/DX2 analytically ! ! R30 R(16,67) 2.1464 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.3153 calculate D2E/DX2 analytically ! ! R32 R(17,21) 1.3857 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.3851 calculate D2E/DX2 analytically ! ! R34 R(19,20) 1.417 calculate D2E/DX2 analytically ! ! R35 R(19,22) 1.4015 calculate D2E/DX2 analytically ! ! R36 R(20,21) 1.3846 calculate D2E/DX2 analytically ! ! R37 R(20,25) 1.3958 calculate D2E/DX2 analytically ! ! R38 R(21,82) 1.0083 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.3906 calculate D2E/DX2 analytically ! ! R40 R(22,83) 1.0851 calculate D2E/DX2 analytically ! ! R41 R(23,24) 1.4102 calculate D2E/DX2 analytically ! ! R42 R(23,84) 1.0859 calculate D2E/DX2 analytically ! ! R43 R(24,25) 1.3928 calculate D2E/DX2 analytically ! ! R44 R(24,85) 1.0859 calculate D2E/DX2 analytically ! ! R45 R(25,86) 1.0859 calculate D2E/DX2 analytically ! ! R46 R(26,27) 1.4369 calculate D2E/DX2 analytically ! ! R47 R(26,87) 1.0943 calculate D2E/DX2 analytically ! ! R48 R(27,28) 1.4247 calculate D2E/DX2 analytically ! ! R49 R(27,32) 1.4146 calculate D2E/DX2 analytically ! ! R50 R(28,29) 1.413 calculate D2E/DX2 analytically ! ! R51 R(28,33) 1.3178 calculate D2E/DX2 analytically ! ! R52 R(29,30) 1.386 calculate D2E/DX2 analytically ! ! R53 R(29,88) 1.0851 calculate D2E/DX2 analytically ! ! R54 R(30,31) 1.4073 calculate D2E/DX2 analytically ! ! R55 R(30,89) 1.0868 calculate D2E/DX2 analytically ! ! R56 R(31,32) 1.3823 calculate D2E/DX2 analytically ! ! R57 R(31,90) 1.0848 calculate D2E/DX2 analytically ! ! R58 R(32,91) 1.0876 calculate D2E/DX2 analytically ! ! R59 R(33,67) 1.8519 calculate D2E/DX2 analytically ! ! R60 R(34,35) 1.3925 calculate D2E/DX2 analytically ! ! R61 R(34,39) 1.4095 calculate D2E/DX2 analytically ! ! R62 R(34,92) 1.0858 calculate D2E/DX2 analytically ! ! R63 R(35,36) 1.3954 calculate D2E/DX2 analytically ! ! R64 R(35,93) 1.0856 calculate D2E/DX2 analytically ! ! R65 R(36,37) 1.4148 calculate D2E/DX2 analytically ! ! R66 R(36,40) 1.3868 calculate D2E/DX2 analytically ! ! R67 R(37,38) 1.4016 calculate D2E/DX2 analytically ! ! R68 R(37,42) 1.3891 calculate D2E/DX2 analytically ! ! R69 R(38,39) 1.3918 calculate D2E/DX2 analytically ! ! R70 R(38,94) 1.0859 calculate D2E/DX2 analytically ! ! R71 R(39,95) 1.0858 calculate D2E/DX2 analytically ! ! R72 R(40,41) 1.3718 calculate D2E/DX2 analytically ! ! R73 R(40,96) 1.008 calculate D2E/DX2 analytically ! ! R74 R(41,42) 1.3279 calculate D2E/DX2 analytically ! ! R75 R(41,43) 1.4643 calculate D2E/DX2 analytically ! ! R76 R(43,44) 1.3981 calculate D2E/DX2 analytically ! ! R77 R(43,48) 1.3994 calculate D2E/DX2 analytically ! ! R78 R(44,45) 1.3926 calculate D2E/DX2 analytically ! ! R79 R(44,97) 1.0724 calculate D2E/DX2 analytically ! ! R80 R(45,46) 1.4056 calculate D2E/DX2 analytically ! ! R81 R(45,50) 1.4778 calculate D2E/DX2 analytically ! ! R82 R(46,47) 1.4016 calculate D2E/DX2 analytically ! ! R83 R(46,98) 1.0835 calculate D2E/DX2 analytically ! ! R84 R(47,48) 1.4075 calculate D2E/DX2 analytically ! ! R85 R(47,49) 1.4082 calculate D2E/DX2 analytically ! ! R86 R(48,99) 1.0861 calculate D2E/DX2 analytically ! ! R87 R(49,59) 1.293 calculate D2E/DX2 analytically ! ! R88 R(50,51) 1.3256 calculate D2E/DX2 analytically ! ! R89 R(50,54) 1.399 calculate D2E/DX2 analytically ! ! R90 R(51,52) 1.3693 calculate D2E/DX2 analytically ! ! R91 R(52,53) 1.4225 calculate D2E/DX2 analytically ! ! R92 R(52,55) 1.4019 calculate D2E/DX2 analytically ! ! R93 R(53,54) 1.3979 calculate D2E/DX2 analytically ! ! R94 R(53,58) 1.4129 calculate D2E/DX2 analytically ! ! R95 R(54,67) 2.0401 calculate D2E/DX2 analytically ! ! R96 R(55,56) 1.3897 calculate D2E/DX2 analytically ! ! R97 R(55,100) 1.0858 calculate D2E/DX2 analytically ! ! R98 R(56,57) 1.407 calculate D2E/DX2 analytically ! ! R99 R(56,101) 1.0861 calculate D2E/DX2 analytically ! ! R100 R(57,58) 1.3963 calculate D2E/DX2 analytically ! ! R101 R(57,102) 1.0864 calculate D2E/DX2 analytically ! ! R102 R(58,103) 1.0857 calculate D2E/DX2 analytically ! ! R103 R(59,60) 1.4483 calculate D2E/DX2 analytically ! ! R104 R(59,104) 1.0986 calculate D2E/DX2 analytically ! ! R105 R(60,61) 1.4245 calculate D2E/DX2 analytically ! ! R106 R(60,65) 1.4098 calculate D2E/DX2 analytically ! ! R107 R(61,62) 1.4047 calculate D2E/DX2 analytically ! ! R108 R(61,66) 1.3379 calculate D2E/DX2 analytically ! ! R109 R(62,63) 1.3885 calculate D2E/DX2 analytically ! ! R110 R(62,105) 1.0849 calculate D2E/DX2 analytically ! ! R111 R(63,64) 1.4047 calculate D2E/DX2 analytically ! ! R112 R(63,106) 1.0865 calculate D2E/DX2 analytically ! ! R113 R(64,65) 1.3857 calculate D2E/DX2 analytically ! ! R114 R(64,107) 1.085 calculate D2E/DX2 analytically ! ! R115 R(65,108) 1.0879 calculate D2E/DX2 analytically ! ! R116 R(66,109) 0.9973 calculate D2E/DX2 analytically ! ! R117 R(67,68) 1.9271 calculate D2E/DX2 analytically ! ! R118 R(67,69) 2.0814 calculate D2E/DX2 analytically ! ! R119 R(67,70) 1.9248 calculate D2E/DX2 analytically ! ! R120 R(68,110) 1.0162 calculate D2E/DX2 analytically ! ! R121 R(68,111) 0.9917 calculate D2E/DX2 analytically ! ! R122 R(69,70) 2.653 calculate D2E/DX2 analytically ! ! R123 R(69,112) 0.9695 calculate D2E/DX2 analytically ! ! R124 R(69,113) 0.9807 calculate D2E/DX2 analytically ! ! R125 R(70,71) 1.3187 calculate D2E/DX2 analytically ! ! R126 R(71,72) 1.2164 calculate D2E/DX2 analytically ! ! R127 R(71,73) 1.2501 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5629 calculate D2E/DX2 analytically ! ! A2 A(2,1,74) 119.1876 calculate D2E/DX2 analytically ! ! A3 A(6,1,74) 119.2491 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.6426 calculate D2E/DX2 analytically ! ! A5 A(1,2,75) 121.3269 calculate D2E/DX2 analytically ! ! A6 A(3,2,75) 122.0303 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.6071 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 132.8884 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 104.5041 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7438 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 110.2762 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 129.9792 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.9744 calculate D2E/DX2 analytically ! ! A14 A(4,5,76) 120.2627 calculate D2E/DX2 analytically ! ! A15 A(6,5,76) 121.761 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4653 calculate D2E/DX2 analytically ! ! A17 A(1,6,77) 118.9995 calculate D2E/DX2 analytically ! ! A18 A(5,6,77) 119.5349 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 107.4128 calculate D2E/DX2 analytically ! ! A20 A(3,7,78) 126.0686 calculate D2E/DX2 analytically ! ! A21 A(8,7,78) 126.193 calculate D2E/DX2 analytically ! ! A22 A(7,8,10) 123.3316 calculate D2E/DX2 analytically ! ! A23 A(8,10,11) 122.8799 calculate D2E/DX2 analytically ! ! A24 A(8,10,15) 118.0866 calculate D2E/DX2 analytically ! ! A25 A(11,10,15) 119.0328 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 120.6219 calculate D2E/DX2 analytically ! ! A27 A(10,11,79) 120.3502 calculate D2E/DX2 analytically ! ! A28 A(12,11,79) 119.0267 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.7743 calculate D2E/DX2 analytically ! ! A30 A(11,12,17) 121.5183 calculate D2E/DX2 analytically ! ! A31 A(13,12,17) 118.7072 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 119.6194 calculate D2E/DX2 analytically ! ! A33 A(12,13,73) 99.1525 calculate D2E/DX2 analytically ! ! A34 A(12,13,80) 119.5767 calculate D2E/DX2 analytically ! ! A35 A(14,13,80) 120.7957 calculate D2E/DX2 analytically ! ! A36 A(73,13,80) 103.67 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.5501 calculate D2E/DX2 analytically ! ! A38 A(13,14,16) 120.5314 calculate D2E/DX2 analytically ! ! A39 A(15,14,16) 118.8974 calculate D2E/DX2 analytically ! ! A40 A(15,14,73) 84.9625 calculate D2E/DX2 analytically ! ! A41 A(16,14,73) 88.1424 calculate D2E/DX2 analytically ! ! A42 A(10,15,14) 120.3992 calculate D2E/DX2 analytically ! ! A43 A(10,15,81) 119.2548 calculate D2E/DX2 analytically ! ! A44 A(14,15,81) 120.3369 calculate D2E/DX2 analytically ! ! A45 A(14,16,26) 115.2635 calculate D2E/DX2 analytically ! ! A46 A(14,16,67) 119.4996 calculate D2E/DX2 analytically ! ! A47 A(26,16,67) 124.3263 calculate D2E/DX2 analytically ! ! A48 A(12,17,18) 124.8987 calculate D2E/DX2 analytically ! ! A49 A(12,17,21) 122.404 calculate D2E/DX2 analytically ! ! A50 A(18,17,21) 112.6941 calculate D2E/DX2 analytically ! ! A51 A(17,18,19) 105.3049 calculate D2E/DX2 analytically ! ! A52 A(18,19,20) 110.3982 calculate D2E/DX2 analytically ! ! A53 A(18,19,22) 129.8582 calculate D2E/DX2 analytically ! ! A54 A(20,19,22) 119.7435 calculate D2E/DX2 analytically ! ! A55 A(19,20,21) 104.5703 calculate D2E/DX2 analytically ! ! A56 A(19,20,25) 122.5879 calculate D2E/DX2 analytically ! ! A57 A(21,20,25) 132.8407 calculate D2E/DX2 analytically ! ! A58 A(17,21,20) 107.0021 calculate D2E/DX2 analytically ! ! A59 A(17,21,82) 125.1667 calculate D2E/DX2 analytically ! ! A60 A(20,21,82) 125.7858 calculate D2E/DX2 analytically ! ! A61 A(19,22,23) 118.0092 calculate D2E/DX2 analytically ! ! A62 A(19,22,83) 120.2038 calculate D2E/DX2 analytically ! ! A63 A(23,22,83) 121.7863 calculate D2E/DX2 analytically ! ! A64 A(22,23,24) 121.4328 calculate D2E/DX2 analytically ! ! A65 A(22,23,84) 119.547 calculate D2E/DX2 analytically ! ! A66 A(24,23,84) 119.0202 calculate D2E/DX2 analytically ! ! A67 A(23,24,25) 121.5639 calculate D2E/DX2 analytically ! ! A68 A(23,24,85) 119.2436 calculate D2E/DX2 analytically ! ! A69 A(25,24,85) 119.1925 calculate D2E/DX2 analytically ! ! A70 A(20,25,24) 116.6591 calculate D2E/DX2 analytically ! ! A71 A(20,25,86) 122.0252 calculate D2E/DX2 analytically ! ! A72 A(24,25,86) 121.3156 calculate D2E/DX2 analytically ! ! A73 A(16,26,27) 126.8929 calculate D2E/DX2 analytically ! ! A74 A(16,26,87) 117.6983 calculate D2E/DX2 analytically ! ! A75 A(27,26,87) 115.4071 calculate D2E/DX2 analytically ! ! A76 A(26,27,28) 122.0299 calculate D2E/DX2 analytically ! ! A77 A(26,27,32) 118.2929 calculate D2E/DX2 analytically ! ! A78 A(28,27,32) 119.6631 calculate D2E/DX2 analytically ! ! A79 A(27,28,29) 118.2154 calculate D2E/DX2 analytically ! ! A80 A(27,28,33) 122.5999 calculate D2E/DX2 analytically ! ! A81 A(29,28,33) 119.1835 calculate D2E/DX2 analytically ! ! A82 A(28,29,30) 120.7619 calculate D2E/DX2 analytically ! ! A83 A(28,29,88) 117.6865 calculate D2E/DX2 analytically ! ! A84 A(30,29,88) 121.5515 calculate D2E/DX2 analytically ! ! A85 A(29,30,31) 121.2117 calculate D2E/DX2 analytically ! ! A86 A(29,30,89) 119.2413 calculate D2E/DX2 analytically ! ! A87 A(31,30,89) 119.5469 calculate D2E/DX2 analytically ! ! A88 A(30,31,32) 118.8651 calculate D2E/DX2 analytically ! ! A89 A(30,31,90) 120.4964 calculate D2E/DX2 analytically ! ! A90 A(32,31,90) 120.6384 calculate D2E/DX2 analytically ! ! A91 A(27,32,31) 121.2816 calculate D2E/DX2 analytically ! ! A92 A(27,32,91) 118.4866 calculate D2E/DX2 analytically ! ! A93 A(31,32,91) 120.2318 calculate D2E/DX2 analytically ! ! A94 A(28,33,67) 136.6661 calculate D2E/DX2 analytically ! ! A95 A(35,34,39) 121.4379 calculate D2E/DX2 analytically ! ! A96 A(35,34,92) 119.2218 calculate D2E/DX2 analytically ! ! A97 A(39,34,92) 119.3388 calculate D2E/DX2 analytically ! ! A98 A(34,35,36) 116.6016 calculate D2E/DX2 analytically ! ! A99 A(34,35,93) 121.4748 calculate D2E/DX2 analytically ! ! A100 A(36,35,93) 121.9233 calculate D2E/DX2 analytically ! ! A101 A(35,36,37) 122.6114 calculate D2E/DX2 analytically ! ! A102 A(35,36,40) 132.5919 calculate D2E/DX2 analytically ! ! A103 A(37,36,40) 104.7959 calculate D2E/DX2 analytically ! ! A104 A(36,37,38) 120.0395 calculate D2E/DX2 analytically ! ! A105 A(36,37,42) 109.4404 calculate D2E/DX2 analytically ! ! A106 A(38,37,42) 130.5085 calculate D2E/DX2 analytically ! ! A107 A(37,38,39) 117.5057 calculate D2E/DX2 analytically ! ! A108 A(37,38,94) 121.729 calculate D2E/DX2 analytically ! ! A109 A(39,38,94) 120.7411 calculate D2E/DX2 analytically ! ! A110 A(34,39,38) 121.7837 calculate D2E/DX2 analytically ! ! A111 A(34,39,95) 119.135 calculate D2E/DX2 analytically ! ! A112 A(38,39,95) 119.0813 calculate D2E/DX2 analytically ! ! A113 A(36,40,41) 108.0301 calculate D2E/DX2 analytically ! ! A114 A(36,40,96) 126.7148 calculate D2E/DX2 analytically ! ! A115 A(41,40,96) 124.9924 calculate D2E/DX2 analytically ! ! A116 A(40,41,42) 111.4855 calculate D2E/DX2 analytically ! ! A117 A(40,41,43) 124.8714 calculate D2E/DX2 analytically ! ! A118 A(42,41,43) 123.5787 calculate D2E/DX2 analytically ! ! A119 A(37,42,41) 106.2419 calculate D2E/DX2 analytically ! ! A120 A(41,43,44) 116.4253 calculate D2E/DX2 analytically ! ! A121 A(41,43,48) 123.2004 calculate D2E/DX2 analytically ! ! A122 A(44,43,48) 120.0031 calculate D2E/DX2 analytically ! ! A123 A(43,44,45) 121.5071 calculate D2E/DX2 analytically ! ! A124 A(43,44,97) 118.6968 calculate D2E/DX2 analytically ! ! A125 A(45,44,97) 119.7919 calculate D2E/DX2 analytically ! ! A126 A(44,45,46) 117.8495 calculate D2E/DX2 analytically ! ! A127 A(44,45,50) 123.1217 calculate D2E/DX2 analytically ! ! A128 A(46,45,50) 118.8522 calculate D2E/DX2 analytically ! ! A129 A(45,46,47) 121.1296 calculate D2E/DX2 analytically ! ! A130 A(45,46,98) 119.0975 calculate D2E/DX2 analytically ! ! A131 A(47,46,98) 119.7698 calculate D2E/DX2 analytically ! ! A132 A(46,47,48) 119.8391 calculate D2E/DX2 analytically ! ! A133 A(46,47,49) 117.6104 calculate D2E/DX2 analytically ! ! A134 A(48,47,49) 122.3625 calculate D2E/DX2 analytically ! ! A135 A(43,48,47) 119.0028 calculate D2E/DX2 analytically ! ! A136 A(43,48,99) 121.027 calculate D2E/DX2 analytically ! ! A137 A(47,48,99) 119.7132 calculate D2E/DX2 analytically ! ! A138 A(47,49,59) 121.0581 calculate D2E/DX2 analytically ! ! A139 A(45,50,51) 118.4198 calculate D2E/DX2 analytically ! ! A140 A(45,50,54) 125.5868 calculate D2E/DX2 analytically ! ! A141 A(51,50,54) 115.4092 calculate D2E/DX2 analytically ! ! A142 A(50,51,52) 104.769 calculate D2E/DX2 analytically ! ! A143 A(51,52,53) 109.4945 calculate D2E/DX2 analytically ! ! A144 A(51,52,55) 129.0205 calculate D2E/DX2 analytically ! ! A145 A(53,52,55) 121.4769 calculate D2E/DX2 analytically ! ! A146 A(52,53,54) 107.5872 calculate D2E/DX2 analytically ! ! A147 A(52,53,58) 119.4617 calculate D2E/DX2 analytically ! ! A148 A(54,53,58) 132.9431 calculate D2E/DX2 analytically ! ! A149 A(50,54,53) 102.6156 calculate D2E/DX2 analytically ! ! A150 A(50,54,67) 133.7464 calculate D2E/DX2 analytically ! ! A151 A(53,54,67) 120.9117 calculate D2E/DX2 analytically ! ! A152 A(52,55,56) 118.4446 calculate D2E/DX2 analytically ! ! A153 A(52,55,100) 119.7721 calculate D2E/DX2 analytically ! ! A154 A(56,55,100) 121.781 calculate D2E/DX2 analytically ! ! A155 A(55,56,57) 120.4832 calculate D2E/DX2 analytically ! ! A156 A(55,56,101) 119.9781 calculate D2E/DX2 analytically ! ! A157 A(57,56,101) 119.5168 calculate D2E/DX2 analytically ! ! A158 A(56,57,58) 121.9214 calculate D2E/DX2 analytically ! ! A159 A(56,57,102) 119.3845 calculate D2E/DX2 analytically ! ! A160 A(58,57,102) 118.6666 calculate D2E/DX2 analytically ! ! A161 A(53,58,57) 118.1161 calculate D2E/DX2 analytically ! ! A162 A(53,58,103) 122.071 calculate D2E/DX2 analytically ! ! A163 A(57,58,103) 119.4164 calculate D2E/DX2 analytically ! ! A164 A(49,59,60) 122.3459 calculate D2E/DX2 analytically ! ! A165 A(49,59,104) 121.0629 calculate D2E/DX2 analytically ! ! A166 A(60,59,104) 116.5869 calculate D2E/DX2 analytically ! ! A167 A(59,60,61) 121.0062 calculate D2E/DX2 analytically ! ! A168 A(59,60,65) 119.9907 calculate D2E/DX2 analytically ! ! A169 A(61,60,65) 119.0031 calculate D2E/DX2 analytically ! ! A170 A(60,61,62) 119.2674 calculate D2E/DX2 analytically ! ! A171 A(60,61,66) 121.9953 calculate D2E/DX2 analytically ! ! A172 A(62,61,66) 118.7372 calculate D2E/DX2 analytically ! ! A173 A(61,62,63) 120.2474 calculate D2E/DX2 analytically ! ! A174 A(61,62,105) 118.1313 calculate D2E/DX2 analytically ! ! A175 A(63,62,105) 121.6213 calculate D2E/DX2 analytically ! ! A176 A(62,63,64) 121.1035 calculate D2E/DX2 analytically ! ! A177 A(62,63,106) 119.2237 calculate D2E/DX2 analytically ! ! A178 A(64,63,106) 119.6727 calculate D2E/DX2 analytically ! ! A179 A(63,64,65) 119.0483 calculate D2E/DX2 analytically ! ! A180 A(63,64,107) 120.4117 calculate D2E/DX2 analytically ! ! A181 A(65,64,107) 120.5401 calculate D2E/DX2 analytically ! ! A182 A(60,65,64) 121.3298 calculate D2E/DX2 analytically ! ! A183 A(60,65,108) 118.4591 calculate D2E/DX2 analytically ! ! A184 A(64,65,108) 120.2111 calculate D2E/DX2 analytically ! ! A185 A(61,66,109) 107.3475 calculate D2E/DX2 analytically ! ! A186 A(16,67,33) 87.2541 calculate D2E/DX2 analytically ! ! A187 A(16,67,68) 85.1958 calculate D2E/DX2 analytically ! ! A188 A(16,67,69) 83.7134 calculate D2E/DX2 analytically ! ! A189 A(16,67,70) 86.8183 calculate D2E/DX2 analytically ! ! A190 A(33,67,54) 91.7192 calculate D2E/DX2 analytically ! ! A191 A(33,67,68) 101.6348 calculate D2E/DX2 analytically ! ! A192 A(33,67,69) 84.1948 calculate D2E/DX2 analytically ! ! A193 A(33,67,70) 166.2572 calculate D2E/DX2 analytically ! ! A194 A(54,67,68) 102.496 calculate D2E/DX2 analytically ! ! A195 A(54,67,69) 88.5755 calculate D2E/DX2 analytically ! ! A196 A(54,67,70) 92.4936 calculate D2E/DX2 analytically ! ! A197 A(68,67,69) 167.2089 calculate D2E/DX2 analytically ! ! A198 A(68,67,70) 90.2097 calculate D2E/DX2 analytically ! ! A199 A(67,68,110) 134.8102 calculate D2E/DX2 analytically ! ! A200 A(67,68,111) 108.6984 calculate D2E/DX2 analytically ! ! A201 A(110,68,111) 113.927 calculate D2E/DX2 analytically ! ! A202 A(67,69,112) 104.6775 calculate D2E/DX2 analytically ! ! A203 A(67,69,113) 111.9141 calculate D2E/DX2 analytically ! ! A204 A(70,69,113) 83.4783 calculate D2E/DX2 analytically ! ! A205 A(112,69,113) 106.26 calculate D2E/DX2 analytically ! ! A206 A(67,70,71) 132.2886 calculate D2E/DX2 analytically ! ! A207 A(69,70,71) 165.015 calculate D2E/DX2 analytically ! ! A208 A(70,71,72) 117.0443 calculate D2E/DX2 analytically ! ! A209 A(70,71,73) 119.2618 calculate D2E/DX2 analytically ! ! A210 A(72,71,73) 123.6857 calculate D2E/DX2 analytically ! ! A211 A(13,73,71) 45.4138 calculate D2E/DX2 analytically ! ! A212 L(16,67,54,33,-1) 178.9733 calculate D2E/DX2 analytically ! ! A213 L(70,69,112,113,-1) 189.7383 calculate D2E/DX2 analytically ! ! A214 L(14,73,71,17,-1) 81.5849 calculate D2E/DX2 analytically ! ! A215 L(16,67,54,33,-2) 187.6527 calculate D2E/DX2 analytically ! ! A216 L(70,69,112,113,-2) 209.3465 calculate D2E/DX2 analytically ! ! A217 L(14,73,71,17,-2) 103.2066 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1988 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,75) 179.6494 calculate D2E/DX2 analytically ! ! D3 D(74,1,2,3) -179.9363 calculate D2E/DX2 analytically ! ! D4 D(74,1,2,75) -0.0881 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2653 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,77) -179.5304 calculate D2E/DX2 analytically ! ! D7 D(74,1,6,5) -179.9973 calculate D2E/DX2 analytically ! ! D8 D(74,1,6,77) 0.2069 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2878 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 179.4655 calculate D2E/DX2 analytically ! ! D11 D(75,2,3,4) 179.8651 calculate D2E/DX2 analytically ! ! D12 D(75,2,3,7) -0.3816 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7161 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -179.5732 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) -179.0972 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,9) 0.6135 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,8) 179.611 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,78) 5.8552 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,8) -0.6036 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,78) -174.3595 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.628 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,76) 178.8835 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 179.7261 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,76) -0.7623 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.1605 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,77) 179.9552 calculate D2E/DX2 analytically ! ! D27 D(76,5,6,1) -179.3433 calculate D2E/DX2 analytically ! ! D28 D(76,5,6,77) 0.4514 calculate D2E/DX2 analytically ! ! D29 D(3,7,8,10) -179.8865 calculate D2E/DX2 analytically ! ! D30 D(78,7,8,10) -6.1406 calculate D2E/DX2 analytically ! ! D31 D(7,8,10,11) -12.1922 calculate D2E/DX2 analytically ! ! D32 D(7,8,10,15) 168.0981 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,12) 179.8565 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,79) 0.2454 calculate D2E/DX2 analytically ! ! D35 D(15,10,11,12) -0.4364 calculate D2E/DX2 analytically ! ! D36 D(15,10,11,79) 179.9525 calculate D2E/DX2 analytically ! ! D37 D(8,10,15,14) -179.8905 calculate D2E/DX2 analytically ! ! D38 D(8,10,15,81) 1.204 calculate D2E/DX2 analytically ! ! D39 D(11,10,15,14) 0.3884 calculate D2E/DX2 analytically ! ! D40 D(11,10,15,81) -178.5171 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,13) 0.0845 calculate D2E/DX2 analytically ! ! D42 D(10,11,12,17) 179.9482 calculate D2E/DX2 analytically ! ! D43 D(79,11,12,13) 179.7007 calculate D2E/DX2 analytically ! ! D44 D(79,11,12,17) -0.4356 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,14) 0.3197 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,73) 67.7719 calculate D2E/DX2 analytically ! ! D47 D(11,12,13,80) 179.283 calculate D2E/DX2 analytically ! ! D48 D(17,12,13,14) -179.5479 calculate D2E/DX2 analytically ! ! D49 D(17,12,13,73) -112.0956 calculate D2E/DX2 analytically ! ! D50 D(17,12,13,80) -0.5845 calculate D2E/DX2 analytically ! ! D51 D(11,12,17,18) 152.6275 calculate D2E/DX2 analytically ! ! D52 D(11,12,17,21) -26.6774 calculate D2E/DX2 analytically ! ! D53 D(13,12,17,18) -27.5074 calculate D2E/DX2 analytically ! ! D54 D(13,12,17,21) 153.1878 calculate D2E/DX2 analytically ! ! D55 D(12,13,14,15) -0.3693 calculate D2E/DX2 analytically ! ! D56 D(12,13,14,16) 177.9395 calculate D2E/DX2 analytically ! ! D57 D(80,13,14,15) -179.3197 calculate D2E/DX2 analytically ! ! D58 D(80,13,14,16) -1.0109 calculate D2E/DX2 analytically ! ! D59 D(12,13,73,71) 95.5322 calculate D2E/DX2 analytically ! ! D60 D(80,13,73,71) -28.09 calculate D2E/DX2 analytically ! ! D61 D(13,14,15,10) 0.0128 calculate D2E/DX2 analytically ! ! D62 D(13,14,15,81) 178.9064 calculate D2E/DX2 analytically ! ! D63 D(16,14,15,10) -178.3234 calculate D2E/DX2 analytically ! ! D64 D(16,14,15,81) 0.5702 calculate D2E/DX2 analytically ! ! D65 D(73,14,15,10) -93.2468 calculate D2E/DX2 analytically ! ! D66 D(73,14,15,81) 85.6468 calculate D2E/DX2 analytically ! ! D67 D(13,14,16,26) 111.5879 calculate D2E/DX2 analytically ! ! D68 D(13,14,16,67) -78.8616 calculate D2E/DX2 analytically ! ! D69 D(15,14,16,26) -70.0756 calculate D2E/DX2 analytically ! ! D70 D(15,14,16,67) 99.4748 calculate D2E/DX2 analytically ! ! D71 D(73,14,16,26) -153.2845 calculate D2E/DX2 analytically ! ! D72 D(73,14,16,67) 16.266 calculate D2E/DX2 analytically ! ! D73 D(15,14,71,70) -153.1096 calculate D2E/DX2 analytically ! ! D74 D(15,14,71,72) 101.9172 calculate D2E/DX2 analytically ! ! D75 D(16,14,71,70) -33.8442 calculate D2E/DX2 analytically ! ! D76 D(16,14,71,72) -138.8174 calculate D2E/DX2 analytically ! ! D77 D(14,16,26,27) 174.729 calculate D2E/DX2 analytically ! ! D78 D(14,16,26,87) -4.7741 calculate D2E/DX2 analytically ! ! D79 D(67,16,26,27) 5.7487 calculate D2E/DX2 analytically ! ! D80 D(67,16,26,87) -173.7544 calculate D2E/DX2 analytically ! ! D81 D(14,16,67,33) -173.0234 calculate D2E/DX2 analytically ! ! D82 D(14,16,67,68) -71.0974 calculate D2E/DX2 analytically ! ! D83 D(14,16,67,69) 102.5195 calculate D2E/DX2 analytically ! ! D84 D(14,16,67,70) 19.381 calculate D2E/DX2 analytically ! ! D85 D(26,16,67,33) -4.4793 calculate D2E/DX2 analytically ! ! D86 D(26,16,67,68) 97.4467 calculate D2E/DX2 analytically ! ! D87 D(26,16,67,69) -88.9363 calculate D2E/DX2 analytically ! ! D88 D(26,16,67,70) -172.0748 calculate D2E/DX2 analytically ! ! D89 D(12,17,18,19) 179.6265 calculate D2E/DX2 analytically ! ! D90 D(21,17,18,19) -1.0096 calculate D2E/DX2 analytically ! ! D91 D(12,17,21,20) -178.8587 calculate D2E/DX2 analytically ! ! D92 D(12,17,21,82) -14.3994 calculate D2E/DX2 analytically ! ! D93 D(18,17,21,20) 1.7593 calculate D2E/DX2 analytically ! ! D94 D(18,17,21,82) 166.2186 calculate D2E/DX2 analytically ! ! D95 D(17,18,19,20) -0.1096 calculate D2E/DX2 analytically ! ! D96 D(17,18,19,22) 179.9864 calculate D2E/DX2 analytically ! ! D97 D(18,19,20,21) 1.1366 calculate D2E/DX2 analytically ! ! D98 D(18,19,20,25) -179.2002 calculate D2E/DX2 analytically ! ! D99 D(22,19,20,21) -178.9482 calculate D2E/DX2 analytically ! ! D100 D(22,19,20,25) 0.715 calculate D2E/DX2 analytically ! ! D101 D(18,19,22,23) 179.3027 calculate D2E/DX2 analytically ! ! D102 D(18,19,22,83) -0.3872 calculate D2E/DX2 analytically ! ! D103 D(20,19,22,23) -0.5938 calculate D2E/DX2 analytically ! ! D104 D(20,19,22,83) 179.7164 calculate D2E/DX2 analytically ! ! D105 D(19,20,21,17) -1.6672 calculate D2E/DX2 analytically ! ! D106 D(19,20,21,82) -166.0033 calculate D2E/DX2 analytically ! ! D107 D(25,20,21,17) 178.7198 calculate D2E/DX2 analytically ! ! D108 D(25,20,21,82) 14.3837 calculate D2E/DX2 analytically ! ! D109 D(19,20,25,24) -0.3221 calculate D2E/DX2 analytically ! ! D110 D(19,20,25,86) 179.5511 calculate D2E/DX2 analytically ! ! D111 D(21,20,25,24) 179.2333 calculate D2E/DX2 analytically ! ! D112 D(21,20,25,86) -0.8934 calculate D2E/DX2 analytically ! ! D113 D(19,22,23,24) 0.1281 calculate D2E/DX2 analytically ! ! D114 D(19,22,23,84) -179.7442 calculate D2E/DX2 analytically ! ! D115 D(83,22,23,24) 179.8128 calculate D2E/DX2 analytically ! ! D116 D(83,22,23,84) -0.0595 calculate D2E/DX2 analytically ! ! D117 D(22,23,24,25) 0.2616 calculate D2E/DX2 analytically ! ! D118 D(22,23,24,85) -179.7843 calculate D2E/DX2 analytically ! ! D119 D(84,23,24,25) -179.8654 calculate D2E/DX2 analytically ! ! D120 D(84,23,24,85) 0.0887 calculate D2E/DX2 analytically ! ! D121 D(23,24,25,20) -0.1623 calculate D2E/DX2 analytically ! ! D122 D(23,24,25,86) 179.9635 calculate D2E/DX2 analytically ! ! D123 D(85,24,25,20) 179.8836 calculate D2E/DX2 analytically ! ! D124 D(85,24,25,86) 0.0094 calculate D2E/DX2 analytically ! ! D125 D(16,26,27,28) -3.9318 calculate D2E/DX2 analytically ! ! D126 D(16,26,27,32) 177.4421 calculate D2E/DX2 analytically ! ! D127 D(87,26,27,28) 175.5811 calculate D2E/DX2 analytically ! ! D128 D(87,26,27,32) -3.0449 calculate D2E/DX2 analytically ! ! D129 D(26,27,28,29) -178.6678 calculate D2E/DX2 analytically ! ! D130 D(26,27,28,33) 1.7491 calculate D2E/DX2 analytically ! ! D131 D(32,27,28,29) -0.0601 calculate D2E/DX2 analytically ! ! D132 D(32,27,28,33) -179.6432 calculate D2E/DX2 analytically ! ! D133 D(26,27,32,31) 178.9974 calculate D2E/DX2 analytically ! ! D134 D(26,27,32,91) -1.0051 calculate D2E/DX2 analytically ! ! D135 D(28,27,32,31) 0.3379 calculate D2E/DX2 analytically ! ! D136 D(28,27,32,91) -179.6647 calculate D2E/DX2 analytically ! ! D137 D(27,28,29,30) -0.2358 calculate D2E/DX2 analytically ! ! D138 D(27,28,29,88) 179.8484 calculate D2E/DX2 analytically ! ! D139 D(33,28,29,30) 179.3619 calculate D2E/DX2 analytically ! ! D140 D(33,28,29,88) -0.5539 calculate D2E/DX2 analytically ! ! D141 D(27,28,33,67) -2.5377 calculate D2E/DX2 analytically ! ! D142 D(29,28,33,67) 177.8831 calculate D2E/DX2 analytically ! ! D143 D(28,29,30,31) 0.2668 calculate D2E/DX2 analytically ! ! D144 D(28,29,30,89) -179.8296 calculate D2E/DX2 analytically ! ! D145 D(88,29,30,31) -179.8207 calculate D2E/DX2 analytically ! ! D146 D(88,29,30,89) 0.0828 calculate D2E/DX2 analytically ! ! D147 D(29,30,31,32) 0.0097 calculate D2E/DX2 analytically ! ! D148 D(29,30,31,90) 179.885 calculate D2E/DX2 analytically ! ! D149 D(89,30,31,32) -179.8936 calculate D2E/DX2 analytically ! ! D150 D(89,30,31,90) -0.0183 calculate D2E/DX2 analytically ! ! D151 D(30,31,32,27) -0.312 calculate D2E/DX2 analytically ! ! D152 D(30,31,32,91) 179.6906 calculate D2E/DX2 analytically ! ! D153 D(90,31,32,27) 179.8128 calculate D2E/DX2 analytically ! ! D154 D(90,31,32,91) -0.1846 calculate D2E/DX2 analytically ! ! D155 D(28,33,67,16) 3.19 calculate D2E/DX2 analytically ! ! D156 D(28,33,67,54) 175.5373 calculate D2E/DX2 analytically ! ! D157 D(28,33,67,68) -81.331 calculate D2E/DX2 analytically ! ! D158 D(28,33,67,69) 87.1447 calculate D2E/DX2 analytically ! ! D159 D(28,33,67,70) 67.722 calculate D2E/DX2 analytically ! ! D160 D(39,34,35,36) 0.5902 calculate D2E/DX2 analytically ! ! D161 D(39,34,35,93) -179.2106 calculate D2E/DX2 analytically ! ! D162 D(92,34,35,36) -179.8616 calculate D2E/DX2 analytically ! ! D163 D(92,34,35,93) 0.3376 calculate D2E/DX2 analytically ! ! D164 D(35,34,39,38) -0.5026 calculate D2E/DX2 analytically ! ! D165 D(35,34,39,95) 179.4449 calculate D2E/DX2 analytically ! ! D166 D(92,34,39,38) 179.9497 calculate D2E/DX2 analytically ! ! D167 D(92,34,39,95) -0.1029 calculate D2E/DX2 analytically ! ! D168 D(34,35,36,37) 0.408 calculate D2E/DX2 analytically ! ! D169 D(34,35,36,40) -179.2117 calculate D2E/DX2 analytically ! ! D170 D(93,35,36,37) -179.7922 calculate D2E/DX2 analytically ! ! D171 D(93,35,36,40) 0.5882 calculate D2E/DX2 analytically ! ! D172 D(35,36,37,38) -1.5186 calculate D2E/DX2 analytically ! ! D173 D(35,36,37,42) 179.592 calculate D2E/DX2 analytically ! ! D174 D(40,36,37,38) 178.1917 calculate D2E/DX2 analytically ! ! D175 D(40,36,37,42) -0.6976 calculate D2E/DX2 analytically ! ! D176 D(35,36,40,41) -179.5441 calculate D2E/DX2 analytically ! ! D177 D(35,36,40,96) -5.2304 calculate D2E/DX2 analytically ! ! D178 D(37,36,40,41) 0.7873 calculate D2E/DX2 analytically ! ! D179 D(37,36,40,96) 175.101 calculate D2E/DX2 analytically ! ! D180 D(36,37,38,39) 1.556 calculate D2E/DX2 analytically ! ! D181 D(36,37,38,94) -176.6681 calculate D2E/DX2 analytically ! ! D182 D(42,37,38,39) -179.8215 calculate D2E/DX2 analytically ! ! D183 D(42,37,38,94) 1.9544 calculate D2E/DX2 analytically ! ! D184 D(36,37,42,41) 0.3351 calculate D2E/DX2 analytically ! ! D185 D(38,37,42,41) -178.4004 calculate D2E/DX2 analytically ! ! D186 D(37,38,39,34) -0.5949 calculate D2E/DX2 analytically ! ! D187 D(37,38,39,95) 179.4576 calculate D2E/DX2 analytically ! ! D188 D(94,38,39,34) 177.6477 calculate D2E/DX2 analytically ! ! D189 D(94,38,39,95) -2.2998 calculate D2E/DX2 analytically ! ! D190 D(36,40,41,42) -0.63 calculate D2E/DX2 analytically ! ! D191 D(36,40,41,43) -177.793 calculate D2E/DX2 analytically ! ! D192 D(96,40,41,42) -175.0663 calculate D2E/DX2 analytically ! ! D193 D(96,40,41,43) 7.7707 calculate D2E/DX2 analytically ! ! D194 D(40,41,42,37) 0.1778 calculate D2E/DX2 analytically ! ! D195 D(43,41,42,37) 177.384 calculate D2E/DX2 analytically ! ! D196 D(40,41,43,44) -156.2235 calculate D2E/DX2 analytically ! ! D197 D(40,41,43,48) 30.7861 calculate D2E/DX2 analytically ! ! D198 D(42,41,43,44) 26.9454 calculate D2E/DX2 analytically ! ! D199 D(42,41,43,48) -146.0449 calculate D2E/DX2 analytically ! ! D200 D(41,43,44,45) -165.2674 calculate D2E/DX2 analytically ! ! D201 D(41,43,44,97) 13.9922 calculate D2E/DX2 analytically ! ! D202 D(48,43,44,45) 7.9607 calculate D2E/DX2 analytically ! ! D203 D(48,43,44,97) -172.7797 calculate D2E/DX2 analytically ! ! D204 D(41,43,48,47) 171.5416 calculate D2E/DX2 analytically ! ! D205 D(41,43,48,99) -2.6171 calculate D2E/DX2 analytically ! ! D206 D(44,43,48,47) -1.2086 calculate D2E/DX2 analytically ! ! D207 D(44,43,48,99) -175.3672 calculate D2E/DX2 analytically ! ! D208 D(43,44,45,46) -8.0158 calculate D2E/DX2 analytically ! ! D209 D(43,44,45,50) 167.0924 calculate D2E/DX2 analytically ! ! D210 D(97,44,45,46) 172.7326 calculate D2E/DX2 analytically ! ! D211 D(97,44,45,50) -12.1592 calculate D2E/DX2 analytically ! ! D212 D(44,45,46,47) 1.5229 calculate D2E/DX2 analytically ! ! D213 D(44,45,46,98) -179.1147 calculate D2E/DX2 analytically ! ! D214 D(50,45,46,47) -173.8001 calculate D2E/DX2 analytically ! ! D215 D(50,45,46,98) 5.5624 calculate D2E/DX2 analytically ! ! D216 D(44,45,50,51) 166.8767 calculate D2E/DX2 analytically ! ! D217 D(44,45,50,54) -22.3168 calculate D2E/DX2 analytically ! ! D218 D(46,45,50,51) -18.0616 calculate D2E/DX2 analytically ! ! D219 D(46,45,50,54) 152.7449 calculate D2E/DX2 analytically ! ! D220 D(45,46,47,48) 4.9897 calculate D2E/DX2 analytically ! ! D221 D(45,46,47,49) -179.8744 calculate D2E/DX2 analytically ! ! D222 D(98,46,47,48) -174.3685 calculate D2E/DX2 analytically ! ! D223 D(98,46,47,49) 0.7674 calculate D2E/DX2 analytically ! ! D224 D(46,47,48,43) -5.1063 calculate D2E/DX2 analytically ! ! D225 D(46,47,48,99) 169.1306 calculate D2E/DX2 analytically ! ! D226 D(49,47,48,43) 179.997 calculate D2E/DX2 analytically ! ! D227 D(49,47,48,99) -5.7661 calculate D2E/DX2 analytically ! ! D228 D(46,47,49,59) 147.7258 calculate D2E/DX2 analytically ! ! D229 D(48,47,49,59) -37.2696 calculate D2E/DX2 analytically ! ! D230 D(47,49,59,60) 177.1213 calculate D2E/DX2 analytically ! ! D231 D(47,49,59,104) -3.664 calculate D2E/DX2 analytically ! ! D232 D(45,50,51,52) 170.9386 calculate D2E/DX2 analytically ! ! D233 D(54,50,51,52) -0.791 calculate D2E/DX2 analytically ! ! D234 D(45,50,54,53) -168.3041 calculate D2E/DX2 analytically ! ! D235 D(45,50,54,67) 31.1452 calculate D2E/DX2 analytically ! ! D236 D(51,50,54,53) 2.7465 calculate D2E/DX2 analytically ! ! D237 D(51,50,54,67) -157.8042 calculate D2E/DX2 analytically ! ! D238 D(50,51,52,53) -1.5398 calculate D2E/DX2 analytically ! ! D239 D(50,51,52,55) 179.5011 calculate D2E/DX2 analytically ! ! D240 D(51,52,53,54) 3.2754 calculate D2E/DX2 analytically ! ! D241 D(51,52,53,58) -175.8251 calculate D2E/DX2 analytically ! ! D242 D(55,52,53,54) -177.6728 calculate D2E/DX2 analytically ! ! D243 D(55,52,53,58) 3.2267 calculate D2E/DX2 analytically ! ! D244 D(51,52,55,56) 178.0374 calculate D2E/DX2 analytically ! ! D245 D(51,52,55,100) -1.4336 calculate D2E/DX2 analytically ! ! D246 D(53,52,55,56) -0.8121 calculate D2E/DX2 analytically ! ! D247 D(53,52,55,100) 179.7169 calculate D2E/DX2 analytically ! ! D248 D(52,53,54,50) -3.4433 calculate D2E/DX2 analytically ! ! D249 D(52,53,54,67) 160.2747 calculate D2E/DX2 analytically ! ! D250 D(58,53,54,50) 175.4869 calculate D2E/DX2 analytically ! ! D251 D(58,53,54,67) -20.7951 calculate D2E/DX2 analytically ! ! D252 D(52,53,58,57) -3.2058 calculate D2E/DX2 analytically ! ! D253 D(52,53,58,103) 169.5196 calculate D2E/DX2 analytically ! ! D254 D(54,53,58,57) 177.9655 calculate D2E/DX2 analytically ! ! D255 D(54,53,58,103) -9.309 calculate D2E/DX2 analytically ! ! D256 D(50,54,67,33) 40.1903 calculate D2E/DX2 analytically ! ! D257 D(50,54,67,68) -62.1262 calculate D2E/DX2 analytically ! ! D258 D(50,54,67,69) 124.3377 calculate D2E/DX2 analytically ! ! D259 D(50,54,67,70) -152.8942 calculate D2E/DX2 analytically ! ! D260 D(53,54,67,33) -117.5548 calculate D2E/DX2 analytically ! ! D261 D(53,54,67,68) 140.1287 calculate D2E/DX2 analytically ! ! D262 D(53,54,67,69) -33.4074 calculate D2E/DX2 analytically ! ! D263 D(53,54,67,70) 49.3608 calculate D2E/DX2 analytically ! ! D264 D(52,55,56,57) -1.5303 calculate D2E/DX2 analytically ! ! D265 D(52,55,56,101) -179.8181 calculate D2E/DX2 analytically ! ! D266 D(100,55,56,57) 177.9295 calculate D2E/DX2 analytically ! ! D267 D(100,55,56,101) -0.3582 calculate D2E/DX2 analytically ! ! D268 D(55,56,57,58) 1.493 calculate D2E/DX2 analytically ! ! D269 D(55,56,57,102) -176.5706 calculate D2E/DX2 analytically ! ! D270 D(101,56,57,58) 179.7886 calculate D2E/DX2 analytically ! ! D271 D(101,56,57,102) 1.725 calculate D2E/DX2 analytically ! ! D272 D(56,57,58,53) 0.9295 calculate D2E/DX2 analytically ! ! D273 D(56,57,58,103) -171.9948 calculate D2E/DX2 analytically ! ! D274 D(102,57,58,53) 179.0065 calculate D2E/DX2 analytically ! ! D275 D(102,57,58,103) 6.0823 calculate D2E/DX2 analytically ! ! D276 D(49,59,60,61) -0.5818 calculate D2E/DX2 analytically ! ! D277 D(49,59,60,65) 179.481 calculate D2E/DX2 analytically ! ! D278 D(104,59,60,61) -179.8296 calculate D2E/DX2 analytically ! ! D279 D(104,59,60,65) 0.2332 calculate D2E/DX2 analytically ! ! D280 D(59,60,61,62) -179.697 calculate D2E/DX2 analytically ! ! D281 D(59,60,61,66) 0.3534 calculate D2E/DX2 analytically ! ! D282 D(65,60,61,62) 0.2408 calculate D2E/DX2 analytically ! ! D283 D(65,60,61,66) -179.7088 calculate D2E/DX2 analytically ! ! D284 D(59,60,65,64) 179.693 calculate D2E/DX2 analytically ! ! D285 D(59,60,65,108) -0.2631 calculate D2E/DX2 analytically ! ! D286 D(61,60,65,64) -0.2455 calculate D2E/DX2 analytically ! ! D287 D(61,60,65,108) 179.7984 calculate D2E/DX2 analytically ! ! D288 D(60,61,62,63) -0.0886 calculate D2E/DX2 analytically ! ! D289 D(60,61,62,105) 179.9507 calculate D2E/DX2 analytically ! ! D290 D(66,61,62,63) 179.8627 calculate D2E/DX2 analytically ! ! D291 D(66,61,62,105) -0.0981 calculate D2E/DX2 analytically ! ! D292 D(60,61,66,109) 0.5654 calculate D2E/DX2 analytically ! ! D293 D(62,61,66,109) -179.3844 calculate D2E/DX2 analytically ! ! D294 D(61,62,63,64) -0.0672 calculate D2E/DX2 analytically ! ! D295 D(61,62,63,106) -179.9911 calculate D2E/DX2 analytically ! ! D296 D(105,62,63,64) 179.8921 calculate D2E/DX2 analytically ! ! D297 D(105,62,63,106) -0.0317 calculate D2E/DX2 analytically ! ! D298 D(62,63,64,65) 0.0669 calculate D2E/DX2 analytically ! ! D299 D(62,63,64,107) -179.9032 calculate D2E/DX2 analytically ! ! D300 D(106,63,64,65) 179.9904 calculate D2E/DX2 analytically ! ! D301 D(106,63,64,107) 0.0203 calculate D2E/DX2 analytically ! ! D302 D(63,64,65,60) 0.0923 calculate D2E/DX2 analytically ! ! D303 D(63,64,65,108) -179.9523 calculate D2E/DX2 analytically ! ! D304 D(107,64,65,60) -179.9376 calculate D2E/DX2 analytically ! ! D305 D(107,64,65,108) 0.0177 calculate D2E/DX2 analytically ! ! D306 D(16,67,68,110) -90.3386 calculate D2E/DX2 analytically ! ! D307 D(16,67,68,111) 109.6524 calculate D2E/DX2 analytically ! ! D308 D(33,67,68,110) -4.1453 calculate D2E/DX2 analytically ! ! D309 D(33,67,68,111) -164.1543 calculate D2E/DX2 analytically ! ! D310 D(54,67,68,110) 90.2712 calculate D2E/DX2 analytically ! ! D311 D(54,67,68,111) -69.7377 calculate D2E/DX2 analytically ! ! D312 D(69,67,68,110) -120.2811 calculate D2E/DX2 analytically ! ! D313 D(69,67,68,111) 79.7099 calculate D2E/DX2 analytically ! ! D314 D(70,67,68,110) -177.1281 calculate D2E/DX2 analytically ! ! D315 D(70,67,68,111) 22.863 calculate D2E/DX2 analytically ! ! D316 D(16,67,69,112) 101.68 calculate D2E/DX2 analytically ! ! D317 D(16,67,69,113) -143.6525 calculate D2E/DX2 analytically ! ! D318 D(33,67,69,112) 13.8145 calculate D2E/DX2 analytically ! ! D319 D(33,67,69,113) 128.482 calculate D2E/DX2 analytically ! ! D320 D(54,67,69,112) -78.059 calculate D2E/DX2 analytically ! ! D321 D(54,67,69,113) 36.6085 calculate D2E/DX2 analytically ! ! D322 D(68,67,69,112) 131.7055 calculate D2E/DX2 analytically ! ! D323 D(68,67,69,113) -113.627 calculate D2E/DX2 analytically ! ! D324 D(16,67,70,71) -115.2066 calculate D2E/DX2 analytically ! ! D325 D(33,67,70,71) -179.7859 calculate D2E/DX2 analytically ! ! D326 D(54,67,70,71) 72.4876 calculate D2E/DX2 analytically ! ! D327 D(68,67,70,71) -30.0299 calculate D2E/DX2 analytically ! ! D328 D(113,69,70,71) 19.9145 calculate D2E/DX2 analytically ! ! D329 D(67,70,71,72) -166.6275 calculate D2E/DX2 analytically ! ! D330 D(67,70,71,73) 14.3758 calculate D2E/DX2 analytically ! ! D331 D(69,70,71,72) -69.9455 calculate D2E/DX2 analytically ! ! D332 D(69,70,71,73) 111.0578 calculate D2E/DX2 analytically ! ! D333 D(70,71,73,13) 60.7275 calculate D2E/DX2 analytically ! ! D334 D(72,71,73,13) -118.1985 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C54H40AlN11O7 Framework group C1[X(C54H40AlN11O7)] Deg. of freedom 333 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 6 0 4.945385 7.252108 -2.595615 2 6 0 5.640223 6.065989 -2.372031 3 6 0 4.930478 5.030173 -1.762025 4 6 0 3.573290 5.158593 -1.375696 5 6 0 2.891488 6.359331 -1.618828 6 6 0 3.591603 7.395286 -2.227179 7 7 0 5.273331 3.740169 -1.399320 8 6 0 4.158920 3.163883 -0.817112 9 7 0 3.128823 3.987133 -0.789556 10 6 0 4.138282 1.791261 -0.300699 11 6 0 5.151964 0.863000 -0.568398 12 6 0 5.085542 -0.438517 -0.046910 13 6 0 3.994992 -0.814717 0.747465 14 6 0 2.980320 0.107588 1.007502 15 6 0 3.047904 1.399472 0.490093 16 7 0 1.832525 -0.270159 1.782278 17 6 0 6.136389 -1.427563 -0.315912 18 7 0 6.445856 -2.431040 0.476073 19 6 0 7.472852 -3.101474 -0.167528 20 6 0 7.782875 -2.467372 -1.396259 21 7 0 6.925989 -1.381292 -1.453676 22 6 0 8.183177 -4.244593 0.223662 23 6 0 9.170479 -4.723980 -0.630250 24 6 0 9.458104 -4.085019 -1.853994 25 6 0 8.770918 -2.943398 -2.259572 26 6 0 1.742673 0.292011 2.951553 27 6 0 0.653749 0.178038 3.882069 28 6 0 -0.536626 -0.539011 3.568008 29 6 0 -1.568628 -0.575597 4.532515 30 6 0 -1.421853 0.065677 5.752438 31 6 0 -0.248011 0.775479 6.066618 32 6 0 0.770407 0.827279 5.133469 33 8 0 -0.704177 -1.170217 2.423405 34 6 0 -1.643847 6.407276 1.141148 35 6 0 -2.843798 5.701061 1.162578 36 6 0 -2.767492 4.331582 0.906018 37 6 0 -1.543646 3.671978 0.643876 38 6 0 -0.347786 4.401934 0.603392 39 6 0 -0.419388 5.767809 0.861197 40 7 0 -3.729633 3.335696 0.831303 41 6 0 -3.094249 2.151138 0.557412 42 7 0 -1.782575 2.319355 0.436703 43 6 0 -3.768118 0.866924 0.354922 44 6 0 -3.005905 -0.280359 0.594869 45 6 0 -3.421284 -1.534990 0.156024 46 6 0 -4.713115 -1.646274 -0.386779 47 6 0 -5.545145 -0.525410 -0.512823 48 6 0 -5.051891 0.752782 -0.190168 49 7 0 -6.825956 -0.722043 -1.064178 50 6 0 -2.536192 -2.718238 0.138790 51 7 0 -3.082794 -3.912382 -0.041110 52 6 0 -2.021246 -4.759418 -0.216011 53 6 0 -0.808787 -4.016970 -0.169179 54 7 0 -1.137697 -2.688565 0.115758 55 6 0 -2.023722 -6.143996 -0.435583 56 6 0 -0.806128 -6.786120 -0.626332 57 6 0 0.394634 -6.052745 -0.630413 58 6 0 0.417972 -4.673341 -0.415390 59 6 0 -7.831902 -0.002162 -0.687833 60 6 0 -9.146919 -0.138838 -1.279140 61 6 0 -9.387970 -1.077129 -2.323561 62 6 0 -10.676106 -1.174785 -2.875193 63 6 0 -11.701692 -0.365807 -2.404519 64 6 0 -11.479306 0.561416 -1.373081 65 6 0 -10.211696 0.664658 -0.822917 66 8 0 -8.422973 -1.873160 -2.798036 67 13 0 0.258370 -1.399236 0.857928 68 8 0 -0.139052 0.233672 -0.085067 69 8 0 1.121410 -2.999137 1.871681 70 8 0 1.541174 -1.876797 -0.495265 71 7 0 1.610303 -1.612066 -1.785227 72 8 0 2.408632 -2.255374 -2.439860 73 8 0 0.881426 -0.716996 -2.265260 74 1 0 5.457401 8.084655 -3.068672 75 1 0 6.680961 5.958040 -2.662365 76 1 0 1.846851 6.460652 -1.342850 77 1 0 3.088043 8.336143 -2.428001 78 1 0 6.193029 3.333048 -1.454984 79 1 0 6.005623 1.143274 -1.178889 80 1 0 3.941200 -1.822838 1.138384 81 1 0 2.250377 2.106678 0.679282 82 1 0 6.732930 -0.825191 -2.272349 83 1 0 7.955079 -4.733430 1.165186 84 1 0 9.733378 -5.610532 -0.353793 85 1 0 10.234205 -4.491921 -2.495357 86 1 0 8.996115 -2.454256 -3.202523 87 1 0 2.571667 0.929027 3.274712 88 1 0 -2.472373 -1.121976 4.283397 89 1 0 -2.230322 0.019228 6.477309 90 1 0 -0.146228 1.274722 7.024313 91 1 0 1.685243 1.373812 5.351050 92 1 0 -1.653683 7.475120 1.337383 93 1 0 -3.788838 6.195285 1.365686 94 1 0 0.599100 3.933331 0.352340 95 1 0 0.492924 6.356443 0.845287 96 1 0 -4.712820 3.431369 1.032009 97 1 0 -2.075846 -0.180322 1.119395 98 1 0 -5.062410 -2.615912 -0.721210 99 1 0 -5.629055 1.634546 -0.452614 100 1 0 -2.965280 -6.684093 -0.461443 101 1 0 -0.779268 -7.857701 -0.801400 102 1 0 1.330805 -6.563960 -0.836775 103 1 0 1.345874 -4.127386 -0.555792 104 1 0 -7.728302 0.741450 0.114189 105 1 0 -10.838873 -1.894851 -3.670126 106 1 0 -12.691744 -0.455316 -2.843109 107 1 0 -12.289334 1.186955 -1.012783 108 1 0 -10.018526 1.375851 -0.022721 109 1 0 -7.591916 -1.671172 -2.285144 110 1 0 -0.740187 1.033967 0.090530 111 1 0 0.109872 0.119049 -1.038176 112 1 0 0.549239 -3.139467 2.641698 113 1 0 1.084537 -3.827254 1.347623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0354829 0.0178341 0.0142836 Basis read from chk: ASAL.chk (5D, 7F) Pseudo-potential data read from chk file. There are 1216 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1216 basis functions, 2308 primitive gaussians, 1288 cartesian basis functions 250 alpha electrons 250 beta electrons nuclear repulsion energy 10879.6816209944 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 85078 NPrTT= 499919 LenC2= 41537 LenP2D= 118390. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 1216 RedAO= T NBF= 1216 NBsUse= 1216 1.00D-06 NBFU= 1216 SCF restart from the checkpoint file: ASAL.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3212.85511541 A.U. after 3 cycles Convg = 0.6107D-09 -V/T = 2.0070 Range of M.O.s used for correlation: 1 1216 NBasis= 1216 NAE= 250 NBE= 250 NFC= 0 NFV= 0 NROrb= 1216 NOA= 250 NOB= 250 NVA= 966 NVB= 966 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 85078 NPrTT= 499919 LenC2= 41537 LenP2D= 118390. LDataN: DoStor=T MaxTD1= 5 Len= 102 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. ECPInt: NShTT= 85078 NPrTT= 499919 LenC2= 41537 LenP2D= 118390. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 5 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 342 degrees of freedom in the 1st order CPHF. IDoFFX=5. 342 vectors produced by pass 0 Test12= 2.42D-13 1.00D-09 XBig12= 1.32D+03 1.26D+01. AX will form 72 AO Fock derivatives at one time. 342 vectors produced by pass 1 Test12= 2.42D-13 1.00D-09 XBig12= 3.12D+02 3.43D+00. 342 vectors produced by pass 2 Test12= 2.42D-13 1.00D-09 XBig12= 2.26D+00 1.08D-01. 339 vectors produced by pass 3 Test12= 2.42D-13 1.00D-09 XBig12= 1.32D-02 5.12D-03. 339 vectors produced by pass 4 Test12= 2.42D-13 1.00D-09 XBig12= 2.84D-05 2.15D-04. 309 vectors produced by pass 5 Test12= 2.42D-13 1.00D-09 XBig12= 3.27D-08 9.53D-06. 70 vectors produced by pass 6 Test12= 2.42D-13 1.00D-09 XBig12= 3.14D-11 3.13D-07. 3 vectors produced by pass 7 Test12= 2.42D-13 1.00D-09 XBig12= 3.06D-14 6.96D-09. Inverted reduced A of dimension 2086 with in-core refinement. Isotropic polarizability for W= 0.000000 801.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20508 -19.17239 -19.16776 -19.16590 -19.16545 Alpha occ. eigenvalues -- -19.15502 -19.13970 -14.60181 -14.40640 -14.39728 Alpha occ. eigenvalues -- -14.38861 -14.37059 -14.34506 -14.34392 -14.32482 Alpha occ. eigenvalues -- -14.32329 -14.31544 -14.28334 -10.27794 -10.26687 Alpha occ. eigenvalues -- -10.26391 -10.26258 -10.25803 -10.25184 -10.24583 Alpha occ. eigenvalues -- -10.23843 -10.23687 -10.22997 -10.22722 -10.22318 Alpha occ. eigenvalues -- -10.22196 -10.22175 -10.22081 -10.21821 -10.21359 Alpha occ. eigenvalues -- -10.21186 -10.21041 -10.20624 -10.20418 -10.20357 Alpha occ. eigenvalues -- -10.20312 -10.20252 -10.20239 -10.20115 -10.20098 Alpha occ. eigenvalues -- -10.19817 -10.19701 -10.19656 -10.19621 -10.19508 Alpha occ. eigenvalues -- -10.19460 -10.19337 -10.19209 -10.19181 -10.19127 Alpha occ. eigenvalues -- -10.19090 -10.19087 -10.18911 -10.18744 -10.18719 Alpha occ. eigenvalues -- -10.18509 -10.18428 -10.18331 -10.18305 -10.18172 Alpha occ. eigenvalues -- -10.18072 -10.18026 -10.17629 -10.16709 -10.16588 Alpha occ. eigenvalues -- -10.16308 -10.16132 -1.24656 -1.06908 -1.05003 Alpha occ. eigenvalues -- -1.04873 -1.03816 -1.02805 -1.02701 -1.02388 Alpha occ. eigenvalues -- -1.02097 -1.01832 -0.96746 -0.96363 -0.94515 Alpha occ. eigenvalues -- -0.90036 -0.88997 -0.88210 -0.87878 -0.86872 Alpha occ. eigenvalues -- -0.85900 -0.85441 -0.84989 -0.84858 -0.84117 Alpha occ. eigenvalues -- -0.82931 -0.81819 -0.79475 -0.79153 -0.78714 Alpha occ. eigenvalues -- -0.77648 -0.76147 -0.75411 -0.74969 -0.74897 Alpha occ. eigenvalues -- -0.74224 -0.74118 -0.73917 -0.73384 -0.73055 Alpha occ. eigenvalues -- -0.72515 -0.71704 -0.70140 -0.67179 -0.66362 Alpha occ. eigenvalues -- -0.65998 -0.65285 -0.64778 -0.64584 -0.64268 Alpha occ. eigenvalues -- -0.63532 -0.63246 -0.62624 -0.61905 -0.61323 Alpha occ. eigenvalues -- -0.61204 -0.60868 -0.60471 -0.60141 -0.59713 Alpha occ. eigenvalues -- -0.59170 -0.58660 -0.58485 -0.58134 -0.57300 Alpha occ. eigenvalues -- -0.56978 -0.56660 -0.55946 -0.55618 -0.54620 Alpha occ. eigenvalues -- -0.54415 -0.54072 -0.53911 -0.52947 -0.52669 Alpha occ. eigenvalues -- -0.52186 -0.51958 -0.51555 -0.51274 -0.51214 Alpha occ. eigenvalues -- -0.51110 -0.50557 -0.49905 -0.49498 -0.48602 Alpha occ. eigenvalues -- -0.48091 -0.48022 -0.47747 -0.47478 -0.47139 Alpha occ. eigenvalues -- -0.46837 -0.46730 -0.46375 -0.46221 -0.46160 Alpha occ. eigenvalues -- -0.45721 -0.45536 -0.45467 -0.45288 -0.45110 Alpha occ. eigenvalues -- -0.45040 -0.44702 -0.44508 -0.44337 -0.44065 Alpha occ. eigenvalues -- -0.44052 -0.43942 -0.43609 -0.43208 -0.42871 Alpha occ. eigenvalues -- -0.42610 -0.42592 -0.42134 -0.41873 -0.41490 Alpha occ. eigenvalues -- -0.41281 -0.40963 -0.40072 -0.39815 -0.39218 Alpha occ. eigenvalues -- -0.38972 -0.38722 -0.38427 -0.38304 -0.37824 Alpha occ. eigenvalues -- -0.37768 -0.37623 -0.37230 -0.37155 -0.37078 Alpha occ. eigenvalues -- -0.36993 -0.36705 -0.36390 -0.36359 -0.36124 Alpha occ. eigenvalues -- -0.35883 -0.35589 -0.35517 -0.35182 -0.35089 Alpha occ. eigenvalues -- -0.34735 -0.34572 -0.34367 -0.34197 -0.33956 Alpha occ. eigenvalues -- -0.33782 -0.33411 -0.33134 -0.32679 -0.32579 Alpha occ. eigenvalues -- -0.32036 -0.31776 -0.31686 -0.31030 -0.30854 Alpha occ. eigenvalues -- -0.30340 -0.30084 -0.28991 -0.28768 -0.28426 Alpha occ. eigenvalues -- -0.28113 -0.27668 -0.27401 -0.27180 -0.26939 Alpha occ. eigenvalues -- -0.26711 -0.26189 -0.25817 -0.24461 -0.24235 Alpha occ. eigenvalues -- -0.24010 -0.23589 -0.22881 -0.22681 -0.22581 Alpha occ. eigenvalues -- -0.22468 -0.21535 -0.21309 -0.20233 -0.19282 Alpha virt. eigenvalues -- -0.07332 -0.06402 -0.05705 -0.05273 -0.04481 Alpha virt. eigenvalues -- -0.03621 -0.02504 -0.00252 -0.00099 0.00133 Alpha virt. eigenvalues -- 0.00591 0.00703 0.00945 0.01501 0.01644 Alpha virt. eigenvalues -- 0.02170 0.03159 0.03773 0.04379 0.04566 Alpha virt. eigenvalues -- 0.04902 0.05356 0.05972 0.06233 0.07549 Alpha virt. eigenvalues -- 0.08290 0.08581 0.08670 0.08898 0.09388 Alpha virt. eigenvalues -- 0.09456 0.10101 0.10382 0.10635 0.11538 Alpha virt. eigenvalues -- 0.11729 0.11873 0.12769 0.12988 0.13598 Alpha virt. eigenvalues -- 0.14250 0.14570 0.15098 0.15281 0.15476 Alpha virt. eigenvalues -- 0.15575 0.15736 0.15843 0.15943 0.16103 Alpha virt. eigenvalues -- 0.16127 0.16352 0.16465 0.16637 0.16889 Alpha virt. eigenvalues -- 0.16951 0.17177 0.17203 0.17255 0.17515 Alpha virt. eigenvalues -- 0.17620 0.17739 0.18058 0.18251 0.18372 Alpha virt. eigenvalues -- 0.18599 0.19222 0.19454 0.19861 0.20244 Alpha virt. eigenvalues -- 0.20407 0.20754 0.21162 0.21347 0.21924 Alpha virt. eigenvalues -- 0.22125 0.22284 0.22613 0.22948 0.23172 Alpha virt. eigenvalues -- 0.24104 0.24288 0.24596 0.24850 0.24974 Alpha virt. eigenvalues -- 0.25565 0.25756 0.25773 0.26226 0.26554 Alpha virt. eigenvalues -- 0.26825 0.27143 0.27259 0.27616 0.28225 Alpha virt. eigenvalues -- 0.28659 0.29204 0.29265 0.29563 0.29859 Alpha virt. eigenvalues -- 0.30275 0.30642 0.30985 0.31085 0.31525 Alpha virt. eigenvalues -- 0.31758 0.31963 0.32411 0.32696 0.32913 Alpha virt. eigenvalues -- 0.33100 0.33387 0.33530 0.33902 0.33936 Alpha virt. eigenvalues -- 0.34239 0.34534 0.34780 0.35044 0.35660 Alpha virt. eigenvalues -- 0.36182 0.36306 0.37146 0.37316 0.37601 Alpha virt. eigenvalues -- 0.38070 0.38153 0.38950 0.39461 0.39592 Alpha virt. eigenvalues -- 0.40552 0.41008 0.41596 0.42174 0.42256 Alpha virt. eigenvalues -- 0.42770 0.43913 0.44537 0.45326 0.45941 Alpha virt. eigenvalues -- 0.47258 0.48261 0.48558 0.49223 0.49435 Alpha virt. eigenvalues -- 0.49505 0.49713 0.49899 0.50025 0.50138 Alpha virt. eigenvalues -- 0.50369 0.50570 0.50677 0.50954 0.51278 Alpha virt. eigenvalues -- 0.51482 0.51585 0.51881 0.52023 0.52114 Alpha virt. eigenvalues -- 0.52193 0.52388 0.52867 0.53068 0.53253 Alpha virt. eigenvalues -- 0.53407 0.53434 0.53580 0.53683 0.54104 Alpha virt. eigenvalues -- 0.54484 0.55022 0.55091 0.55481 0.55758 Alpha virt. eigenvalues -- 0.56007 0.56061 0.56212 0.56435 0.56495 Alpha virt. eigenvalues -- 0.56684 0.56917 0.57031 0.57218 0.57353 Alpha virt. eigenvalues -- 0.57671 0.57704 0.57863 0.58101 0.58259 Alpha virt. eigenvalues -- 0.58439 0.58792 0.58845 0.59001 0.59141 Alpha virt. eigenvalues -- 0.59241 0.59375 0.59475 0.59559 0.59606 Alpha virt. eigenvalues -- 0.59707 0.59817 0.60080 0.60343 0.60456 Alpha virt. eigenvalues -- 0.60657 0.60743 0.60865 0.60998 0.61258 Alpha virt. eigenvalues -- 0.61403 0.61460 0.61538 0.61673 0.61730 Alpha virt. eigenvalues -- 0.61882 0.62182 0.62257 0.62394 0.62476 Alpha virt. eigenvalues -- 0.62559 0.62792 0.62914 0.63071 0.63234 Alpha virt. eigenvalues -- 0.63438 0.63646 0.63926 0.64029 0.64064 Alpha virt. eigenvalues -- 0.64246 0.64540 0.64728 0.64780 0.65256 Alpha virt. eigenvalues -- 0.65423 0.65753 0.65929 0.66291 0.66420 Alpha virt. eigenvalues -- 0.66666 0.67112 0.67217 0.67454 0.67702 Alpha virt. eigenvalues -- 0.68315 0.68408 0.68757 0.69151 0.69242 Alpha virt. eigenvalues -- 0.69504 0.70361 0.70808 0.71099 0.71373 Alpha virt. eigenvalues -- 0.71866 0.72013 0.72573 0.73033 0.73259 Alpha virt. eigenvalues -- 0.73744 0.74053 0.74601 0.75051 0.75192 Alpha virt. eigenvalues -- 0.75746 0.76169 0.76744 0.77141 0.77182 Alpha virt. eigenvalues -- 0.77735 0.78027 0.78583 0.78727 0.78842 Alpha virt. eigenvalues -- 0.78930 0.79183 0.79257 0.79425 0.79461 Alpha virt. eigenvalues -- 0.79890 0.80158 0.80350 0.80599 0.80715 Alpha virt. eigenvalues -- 0.80977 0.81085 0.81259 0.81530 0.81665 Alpha virt. eigenvalues -- 0.81828 0.81895 0.82062 0.82334 0.82571 Alpha virt. eigenvalues -- 0.82801 0.82932 0.83239 0.83497 0.83655 Alpha virt. eigenvalues -- 0.83821 0.84087 0.84300 0.84877 0.85096 Alpha virt. eigenvalues -- 0.85357 0.85491 0.85687 0.85894 0.86095 Alpha virt. eigenvalues -- 0.86419 0.87005 0.87108 0.87677 0.87763 Alpha virt. eigenvalues -- 0.87896 0.87967 0.88501 0.88578 0.88857 Alpha virt. eigenvalues -- 0.89141 0.89465 0.89590 0.90110 0.90469 Alpha virt. eigenvalues -- 0.90718 0.90787 0.91245 0.91343 0.92080 Alpha virt. eigenvalues -- 0.92449 0.92697 0.93126 0.93315 0.93443 Alpha virt. eigenvalues -- 0.93869 0.94096 0.94331 0.94570 0.94942 Alpha virt. eigenvalues -- 0.95148 0.95223 0.95664 0.95825 0.95996 Alpha virt. eigenvalues -- 0.96994 0.97720 0.98077 0.98162 0.98729 Alpha virt. eigenvalues -- 0.98779 0.99285 0.99492 1.00028 1.00508 Alpha virt. eigenvalues -- 1.00687 1.00925 1.01184 1.01431 1.01656 Alpha virt. eigenvalues -- 1.02230 1.02421 1.02846 1.02910 1.03369 Alpha virt. eigenvalues -- 1.03488 1.03952 1.04608 1.05222 1.05313 Alpha virt. eigenvalues -- 1.05593 1.05820 1.06077 1.06394 1.06863 Alpha virt. eigenvalues -- 1.07333 1.07823 1.08229 1.08422 1.08755 Alpha virt. eigenvalues -- 1.09579 1.10012 1.10202 1.10751 1.11171 Alpha virt. eigenvalues -- 1.11603 1.11680 1.11990 1.12400 1.12762 Alpha virt. eigenvalues -- 1.13329 1.13518 1.13612 1.14551 1.14853 Alpha virt. eigenvalues -- 1.15252 1.15696 1.15779 1.16050 1.16226 Alpha virt. eigenvalues -- 1.16824 1.17269 1.17327 1.18137 1.18469 Alpha virt. eigenvalues -- 1.18693 1.19063 1.19457 1.19842 1.20125 Alpha virt. eigenvalues -- 1.20903 1.21500 1.21971 1.22165 1.22393 Alpha virt. eigenvalues -- 1.22693 1.23693 1.23894 1.24216 1.24256 Alpha virt. eigenvalues -- 1.24734 1.25162 1.25388 1.25483 1.25961 Alpha virt. eigenvalues -- 1.26289 1.26795 1.27399 1.27516 1.27906 Alpha virt. eigenvalues -- 1.28165 1.28275 1.28709 1.29232 1.29858 Alpha virt. eigenvalues -- 1.30025 1.30620 1.30679 1.30909 1.31003 Alpha virt. eigenvalues -- 1.31381 1.31767 1.32243 1.32512 1.32963 Alpha virt. eigenvalues -- 1.33066 1.33733 1.34222 1.34438 1.34820 Alpha virt. eigenvalues -- 1.35148 1.35300 1.35559 1.35688 1.36411 Alpha virt. eigenvalues -- 1.36559 1.36775 1.37109 1.37414 1.38012 Alpha virt. eigenvalues -- 1.38157 1.38282 1.38544 1.38577 1.38644 Alpha virt. eigenvalues -- 1.38831 1.39182 1.39308 1.39735 1.39783 Alpha virt. eigenvalues -- 1.40101 1.40206 1.40405 1.40540 1.40622 Alpha virt. eigenvalues -- 1.40785 1.40906 1.41157 1.41289 1.41358 Alpha virt. eigenvalues -- 1.41441 1.41746 1.41874 1.42036 1.42136 Alpha virt. eigenvalues -- 1.42387 1.42496 1.43073 1.43434 1.43607 Alpha virt. eigenvalues -- 1.43743 1.44068 1.44320 1.44954 1.45502 Alpha virt. eigenvalues -- 1.45760 1.46190 1.46645 1.46836 1.47428 Alpha virt. eigenvalues -- 1.47984 1.48259 1.49078 1.49973 1.50384 Alpha virt. eigenvalues -- 1.51074 1.51674 1.52130 1.52615 1.53212 Alpha virt. eigenvalues -- 1.53430 1.54458 1.55365 1.56009 1.56406 Alpha virt. eigenvalues -- 1.56795 1.57199 1.57522 1.58569 1.59102 Alpha virt. eigenvalues -- 1.60561 1.61021 1.62776 1.65024 1.65322 Alpha virt. eigenvalues -- 1.65971 1.66618 1.67172 1.68195 1.69270 Alpha virt. eigenvalues -- 1.69665 1.70051 1.71158 1.71747 1.72060 Alpha virt. eigenvalues -- 1.72338 1.72956 1.73496 1.74430 1.74804 Alpha virt. eigenvalues -- 1.75138 1.75667 1.75777 1.76085 1.76469 Alpha virt. eigenvalues -- 1.76772 1.77187 1.77579 1.77709 1.78418 Alpha virt. eigenvalues -- 1.78653 1.78733 1.78973 1.79377 1.79437 Alpha virt. eigenvalues -- 1.79772 1.79998 1.80449 1.80529 1.80932 Alpha virt. eigenvalues -- 1.80958 1.81405 1.81722 1.81900 1.81990 Alpha virt. eigenvalues -- 1.82139 1.82269 1.83015 1.83178 1.83477 Alpha virt. eigenvalues -- 1.83901 1.83995 1.84165 1.84558 1.84705 Alpha virt. eigenvalues -- 1.84961 1.85041 1.85512 1.85959 1.86401 Alpha virt. eigenvalues -- 1.86652 1.87018 1.87161 1.87805 1.88095 Alpha virt. eigenvalues -- 1.88588 1.89127 1.89287 1.89685 1.90089 Alpha virt. eigenvalues -- 1.90500 1.90657 1.90964 1.91064 1.91331 Alpha virt. eigenvalues -- 1.91401 1.91576 1.91893 1.91947 1.92129 Alpha virt. eigenvalues -- 1.92278 1.92502 1.92677 1.92980 1.93138 Alpha virt. eigenvalues -- 1.93239 1.93552 1.93744 1.93956 1.94189 Alpha virt. eigenvalues -- 1.94728 1.94793 1.95442 1.95986 1.96165 Alpha virt. eigenvalues -- 1.96309 1.96907 1.97130 1.97232 1.98356 Alpha virt. eigenvalues -- 1.98497 1.98591 1.98702 1.98832 1.99077 Alpha virt. eigenvalues -- 1.99194 1.99457 1.99543 1.99851 2.00196 Alpha virt. eigenvalues -- 2.00490 2.00594 2.00651 2.00926 2.01079 Alpha virt. eigenvalues -- 2.01487 2.01677 2.01764 2.02119 2.02220 Alpha virt. eigenvalues -- 2.02413 2.03142 2.03216 2.03394 2.03628 Alpha virt. eigenvalues -- 2.04469 2.05291 2.05548 2.06150 2.06593 Alpha virt. eigenvalues -- 2.06820 2.07725 2.08175 2.08275 2.08617 Alpha virt. eigenvalues -- 2.09307 2.09739 2.10205 2.10371 2.11648 Alpha virt. eigenvalues -- 2.12286 2.14768 2.15132 2.15633 2.15807 Alpha virt. eigenvalues -- 2.16054 2.16525 2.17073 2.17543 2.17707 Alpha virt. eigenvalues -- 2.17966 2.18341 2.18663 2.18808 2.19336 Alpha virt. eigenvalues -- 2.19765 2.20308 2.20754 2.21635 2.21839 Alpha virt. eigenvalues -- 2.21903 2.22787 2.23160 2.23478 2.24632 Alpha virt. eigenvalues -- 2.24683 2.24935 2.25219 2.25334 2.25557 Alpha virt. eigenvalues -- 2.25850 2.26416 2.26527 2.26713 2.27065 Alpha virt. eigenvalues -- 2.27270 2.27318 2.27959 2.28348 2.28642 Alpha virt. eigenvalues -- 2.28780 2.28927 2.29235 2.29664 2.30025 Alpha virt. eigenvalues -- 2.30346 2.30650 2.30904 2.31098 2.31616 Alpha virt. eigenvalues -- 2.32755 2.32973 2.34895 2.35104 2.35307 Alpha virt. eigenvalues -- 2.35840 2.35957 2.36242 2.36305 2.36583 Alpha virt. eigenvalues -- 2.36807 2.36862 2.36936 2.37235 2.37326 Alpha virt. eigenvalues -- 2.38031 2.38149 2.38439 2.38878 2.39039 Alpha virt. eigenvalues -- 2.39076 2.39144 2.39720 2.40042 2.40339 Alpha virt. eigenvalues -- 2.40575 2.40827 2.40940 2.41151 2.41360 Alpha virt. eigenvalues -- 2.41583 2.41937 2.42162 2.42902 2.43161 Alpha virt. eigenvalues -- 2.43455 2.43649 2.43829 2.44209 2.44715 Alpha virt. eigenvalues -- 2.45036 2.45321 2.45503 2.45786 2.45916 Alpha virt. eigenvalues -- 2.46665 2.47049 2.47375 2.47967 2.48320 Alpha virt. eigenvalues -- 2.48684 2.49064 2.49294 2.49480 2.49634 Alpha virt. eigenvalues -- 2.49725 2.50144 2.50642 2.51130 2.51544 Alpha virt. eigenvalues -- 2.51637 2.52270 2.52414 2.52752 2.52974 Alpha virt. eigenvalues -- 2.53133 2.53584 2.53990 2.54109 2.54824 Alpha virt. eigenvalues -- 2.55389 2.55503 2.55605 2.55970 2.56405 Alpha virt. eigenvalues -- 2.56854 2.57220 2.57638 2.57768 2.57829 Alpha virt. eigenvalues -- 2.58213 2.58387 2.58476 2.58637 2.58688 Alpha virt. eigenvalues -- 2.58897 2.59296 2.59537 2.60042 2.60553 Alpha virt. eigenvalues -- 2.60584 2.60974 2.61288 2.61326 2.61400 Alpha virt. eigenvalues -- 2.61990 2.62342 2.62510 2.62945 2.63016 Alpha virt. eigenvalues -- 2.63281 2.63541 2.64025 2.64436 2.64581 Alpha virt. eigenvalues -- 2.65177 2.65298 2.65370 2.65651 2.66655 Alpha virt. eigenvalues -- 2.67287 2.67666 2.67771 2.68198 2.68671 Alpha virt. eigenvalues -- 2.68959 2.69328 2.69756 2.70137 2.70840 Alpha virt. eigenvalues -- 2.71298 2.71661 2.71909 2.72527 2.72790 Alpha virt. eigenvalues -- 2.73013 2.73643 2.74352 2.74447 2.74750 Alpha virt. eigenvalues -- 2.74919 2.74965 2.75644 2.75669 2.75925 Alpha virt. eigenvalues -- 2.76295 2.76485 2.76787 2.77265 2.77767 Alpha virt. eigenvalues -- 2.78052 2.79096 2.79172 2.79438 2.80204 Alpha virt. eigenvalues -- 2.80503 2.80869 2.81450 2.81515 2.82278 Alpha virt. eigenvalues -- 2.83598 2.85217 2.86525 2.86898 2.87186 Alpha virt. eigenvalues -- 2.87487 2.87742 2.88714 2.89016 2.89394 Alpha virt. eigenvalues -- 2.89557 2.89970 2.90525 2.91206 2.91528 Alpha virt. eigenvalues -- 2.92407 2.92702 2.93253 2.94175 2.95019 Alpha virt. eigenvalues -- 2.95860 2.97704 2.98665 2.99109 2.99437 Alpha virt. eigenvalues -- 3.00153 3.00538 3.00888 3.01857 3.02512 Alpha virt. eigenvalues -- 3.03286 3.04989 3.05128 3.05791 3.06394 Alpha virt. eigenvalues -- 3.06533 3.08092 3.08764 3.09666 3.09995 Alpha virt. eigenvalues -- 3.10691 3.12030 3.12479 3.13841 3.15190 Alpha virt. eigenvalues -- 3.16636 3.17214 3.17394 3.17662 3.18698 Alpha virt. eigenvalues -- 3.19612 3.20723 3.21261 3.22054 3.22718 Alpha virt. eigenvalues -- 3.23016 3.23640 3.23924 3.24386 3.24467 Alpha virt. eigenvalues -- 3.25121 3.26575 3.27988 3.30160 3.31093 Alpha virt. eigenvalues -- 3.32057 3.33564 3.34055 3.34251 3.35411 Alpha virt. eigenvalues -- 3.35931 3.36097 3.36953 3.37121 3.37807 Alpha virt. eigenvalues -- 3.39390 3.40318 3.40775 3.41209 3.43130 Alpha virt. eigenvalues -- 3.44112 3.47535 3.48034 3.49117 3.49528 Alpha virt. eigenvalues -- 3.49687 3.49790 3.51192 3.51952 3.52163 Alpha virt. eigenvalues -- 3.56745 3.56928 3.59702 3.60163 3.61730 Alpha virt. eigenvalues -- 3.62333 3.64561 3.79472 3.80562 3.86603 Alpha virt. eigenvalues -- 3.88112 3.88273 3.88552 3.88593 3.89548 Alpha virt. eigenvalues -- 11.36676 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.103796 2 C -0.109849 3 C 0.281681 4 C 0.186007 5 C -0.124626 6 C -0.098183 7 N -0.608999 8 C 0.380934 9 N -0.484606 10 C 0.086990 11 C -0.145936 12 C 0.066223 13 C -0.075649 14 C 0.189408 15 C -0.096462 16 N -0.581825 17 C 0.365034 18 N -0.457888 19 C 0.178975 20 C 0.278444 21 N -0.599903 22 C -0.120088 23 C -0.097516 24 C -0.104593 25 C -0.108886 26 C 0.124146 27 C 0.058051 28 C 0.349120 29 C -0.130919 30 C -0.077239 31 C -0.103428 32 C -0.125819 33 O -0.771937 34 C -0.102163 35 C -0.111419 36 C 0.268248 37 C 0.222891 38 C -0.131205 39 C -0.111562 40 N -0.591769 41 C 0.418632 42 N -0.593841 43 C 0.058737 44 C -0.117922 45 C 0.059772 46 C -0.108808 47 C 0.225582 48 C -0.141110 49 N -0.516974 50 C 0.352357 51 N -0.473212 52 C 0.195992 53 C 0.261023 54 N -0.773674 55 C -0.117007 56 C -0.105277 57 C -0.095336 58 C -0.256381 59 C 0.126227 60 C 0.041808 61 C 0.295392 62 C -0.111563 63 C -0.079248 64 C -0.101015 65 C -0.128399 66 O -0.530163 67 Al 1.663797 68 O -0.755023 69 O -0.609361 70 O -0.604393 71 N 0.734259 72 O -0.366547 73 O -0.441660 74 H 0.087080 75 H 0.085815 76 H 0.098891 77 H 0.085260 78 H 0.267045 79 H 0.061081 80 H 0.138566 81 H 0.128170 82 H 0.268784 83 H 0.095744 84 H 0.083487 85 H 0.084914 86 H 0.084250 87 H 0.116406 88 H 0.106852 89 H 0.095651 90 H 0.089796 91 H 0.091912 92 H 0.089176 93 H 0.088986 94 H 0.138584 95 H 0.094083 96 H 0.272536 97 H 0.093466 98 H 0.132808 99 H 0.081654 100 H 0.087169 101 H 0.074545 102 H 0.081312 103 H 0.141550 104 H 0.081094 105 H 0.101649 106 H 0.092332 107 H 0.084824 108 H 0.081068 109 H 0.352690 110 H 0.411638 111 H 0.382846 112 H 0.356935 113 H 0.342804 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016717 2 C -0.024034 3 C 0.281681 4 C 0.186007 5 C -0.025735 6 C -0.012923 7 N -0.341954 8 C 0.380934 9 N -0.484606 10 C 0.086990 11 C -0.084855 12 C 0.066223 13 C 0.062917 14 C 0.189408 15 C 0.031707 16 N -0.581825 17 C 0.365034 18 N -0.457888 19 C 0.178975 20 C 0.278444 21 N -0.331119 22 C -0.024344 23 C -0.014029 24 C -0.019679 25 C -0.024636 26 C 0.240552 27 C 0.058051 28 C 0.349120 29 C -0.024067 30 C 0.018413 31 C -0.013632 32 C -0.033907 33 O -0.771937 34 C -0.012987 35 C -0.022433 36 C 0.268248 37 C 0.222891 38 C 0.007379 39 C -0.017479 40 N -0.319233 41 C 0.418632 42 N -0.593841 43 C 0.058737 44 C -0.024456 45 C 0.059772 46 C 0.024000 47 C 0.225582 48 C -0.059457 49 N -0.516974 50 C 0.352357 51 N -0.473212 52 C 0.195992 53 C 0.261023 54 N -0.773674 55 C -0.029838 56 C -0.030732 57 C -0.014023 58 C -0.114831 59 C 0.207321 60 C 0.041808 61 C 0.295392 62 C -0.009914 63 C 0.013084 64 C -0.016192 65 C -0.047331 66 O -0.177473 67 Al 1.663797 68 O 0.039461 69 O 0.090379 70 O -0.604393 71 N 0.734259 72 O -0.366547 73 O -0.441660 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.091058 2 C 0.069483 3 C 0.040202 4 C 0.068777 5 C 0.122928 6 C -0.118863 7 N -0.459783 8 C 0.464523 9 N -0.480053 10 C 0.158186 11 C -0.169026 12 C 0.178599 13 C -0.240498 14 C 0.571816 15 C -0.268754 16 N -0.943646 17 C 0.432653 18 N -0.471279 19 C 0.085689 20 C 0.065686 21 N -0.449386 22 C 0.113346 23 C -0.114269 24 C -0.094903 25 C 0.064917 26 C 0.856822 27 C -0.606709 28 C 0.746537 29 C -0.177972 30 C 0.184531 31 C -0.306475 32 C 0.226702 33 O -1.157970 34 C -0.074957 35 C 0.052183 36 C 0.058056 37 C 0.090410 38 C 0.077926 39 C -0.107826 40 N -0.479628 41 C 0.646852 42 N -0.631346 43 C -0.033970 44 C -0.233986 45 C 0.353160 46 C -0.262720 47 C 0.533934 48 C -0.219858 49 N -0.809716 50 C 0.373293 51 N -0.503470 52 C 0.014365 53 C 0.043351 54 N -0.760664 55 C 0.146430 56 C -0.157239 57 C -0.060322 58 C -0.065004 59 C 0.818432 60 C -0.540633 61 C 0.445376 62 C -0.086054 63 C 0.089493 64 C -0.306601 65 C 0.251018 66 O -0.685151 67 Al 2.249102 68 O -1.094680 69 O -0.711805 70 O -0.954369 71 N 1.287005 72 O -0.585486 73 O -0.641745 74 H 0.008134 75 H 0.023668 76 H 0.043320 77 H 0.010816 78 H 0.230000 79 H 0.026070 80 H 0.111232 81 H 0.093368 82 H 0.233570 83 H 0.041578 84 H 0.004871 85 H 0.008336 86 H 0.025422 87 H 0.024551 88 H 0.040021 89 H 0.014669 90 H 0.014719 91 H 0.027274 92 H 0.011766 93 H 0.024601 94 H 0.096331 95 H 0.019544 96 H 0.234514 97 H 0.131874 98 H 0.105743 99 H 0.036884 100 H 0.028438 101 H -0.005946 102 H 0.007047 103 H 0.082358 104 H -0.001883 105 H 0.039442 106 H 0.012025 107 H 0.009817 108 H 0.031042 109 H 0.437740 110 H 0.662062 111 H 0.494885 112 H 0.295802 113 H 0.440359 Sum of APT charges= -0.00003 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.082924 2 C 0.093151 3 C 0.040202 4 C 0.068777 5 C 0.166249 6 C -0.108047 7 N -0.229783 8 C 0.464523 9 N -0.480053 10 C 0.158186 11 C -0.142955 12 C 0.178599 13 C -0.129266 14 C 0.571816 15 C -0.175386 16 N -0.943646 17 C 0.432653 18 N -0.471279 19 C 0.085689 20 C 0.065686 21 N -0.215816 22 C 0.154923 23 C -0.109398 24 C -0.086567 25 C 0.090338 26 C 0.881373 27 C -0.606709 28 C 0.746537 29 C -0.137950 30 C 0.199200 31 C -0.291756 32 C 0.253976 33 O -1.157970 34 C -0.063191 35 C 0.076784 36 C 0.058056 37 C 0.090410 38 C 0.174257 39 C -0.088281 40 N -0.245114 41 C 0.646852 42 N -0.631346 43 C -0.033970 44 C -0.102112 45 C 0.353160 46 C -0.156978 47 C 0.533934 48 C -0.182973 49 N -0.809716 50 C 0.373293 51 N -0.503470 52 C 0.014365 53 C 0.043351 54 N -0.760664 55 C 0.174868 56 C -0.163185 57 C -0.053275 58 C 0.017354 59 C 0.816549 60 C -0.540633 61 C 0.445376 62 C -0.046612 63 C 0.101518 64 C -0.296784 65 C 0.282060 66 O -0.247411 67 Al 2.249102 68 O 0.062267 69 O 0.024356 70 O -0.954369 71 N 1.287005 72 O -0.585486 73 O -0.641745 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 Sum of APT charges= -0.00003 Electronic spatial extent (au): = 74430.3531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2122 Y= 9.3900 Z= 5.0388 Tot= 10.8838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -352.3555 YY= -401.9829 ZZ= -404.7106 XY= -20.0592 XZ= -32.3201 YZ= -6.4164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.9941 YY= -15.6332 ZZ= -18.3609 XY= -20.0592 XZ= -32.3201 YZ= -6.4164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.5104 YYY= 101.6927 ZZZ= 115.8924 XYY= 58.8082 XXY= 306.7054 XXZ= -157.9431 XZZ= 65.2045 YZZ= 10.2808 YYZ= 15.1639 XYZ= -50.1068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57844.9485 YYYY= -26501.0253 ZZZZ= -9153.5982 XXXY= -1054.7530 XXXZ= -1429.8179 YYYX= -424.5815 YYYZ= -290.1314 ZZZX= -247.3703 ZZZY= 92.7658 XXYY= -14689.2784 XXZZ= -11903.2671 YYZZ= -6371.4842 XXYZ= 34.7977 YYXZ= -350.5973 ZZXY= 81.4962 N-N= 1.087968162099D+04 E-N=-2.924129197021D+04 KE= 3.190408404522D+03 Exact polarizability: 986.778 -91.444 915.003 -57.148 27.410 502.081 Approx polarizability:1389.613-152.1781386.442-113.426 56.640 813.058 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 85078 NPrTT= 499919 LenC2= 41537 LenP2D= 118390. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9180 -0.0042 -0.0031 -0.0012 1.6064 3.3403 Low frequencies --- 6.4664 7.8097 14.0490 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 6.3068 7.7678 14.0429 Red. masses -- 7.0998 6.9380 7.2153 Frc consts -- 0.0002 0.0002 0.0008 IR Inten -- 0.1598 0.0511 1.4292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.06 0.16 0.05 0.15 0.03 0.06 0.14 2 6 -0.01 -0.03 -0.05 0.14 0.04 0.16 0.04 0.07 0.15 3 6 -0.01 -0.03 -0.04 0.11 0.04 0.11 0.02 0.04 0.09 4 6 -0.01 -0.03 -0.04 0.09 0.04 0.06 0.00 0.02 0.02 5 6 -0.02 -0.04 -0.06 0.11 0.05 0.05 -0.01 0.01 0.01 6 6 -0.02 -0.04 -0.07 0.14 0.05 0.10 0.01 0.04 0.07 7 7 0.00 -0.02 -0.03 0.09 0.03 0.10 0.02 0.04 0.08 8 6 0.00 -0.02 -0.02 0.06 0.03 0.05 -0.01 0.02 0.01 9 7 0.00 -0.03 -0.03 0.06 0.03 0.03 -0.02 0.00 -0.03 10 6 0.01 -0.02 -0.01 0.03 0.02 0.03 -0.01 0.01 -0.01 11 6 0.02 -0.01 0.02 0.02 0.01 0.03 0.00 0.02 -0.02 12 6 0.03 -0.01 0.04 0.00 0.00 0.01 0.00 0.01 -0.03 13 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.05 14 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.02 -0.05 15 6 0.00 -0.02 -0.02 0.02 0.02 0.02 -0.02 -0.01 -0.03 16 7 -0.01 -0.02 -0.02 -0.01 0.02 -0.01 0.00 -0.03 -0.04 17 6 0.04 0.00 0.07 -0.02 -0.01 0.00 0.02 0.03 -0.03 18 7 0.04 0.01 0.09 -0.04 -0.03 -0.02 0.02 0.02 -0.04 19 6 0.06 0.02 0.12 -0.05 -0.04 -0.02 0.05 0.05 -0.02 20 6 0.08 0.01 0.12 -0.03 -0.03 -0.01 0.08 0.09 0.01 21 7 0.07 0.00 0.09 -0.01 -0.01 0.00 0.06 0.07 0.00 22 6 0.07 0.04 0.15 -0.07 -0.06 -0.04 0.06 0.06 -0.02 23 6 0.09 0.04 0.18 -0.08 -0.06 -0.04 0.11 0.10 0.01 24 6 0.12 0.03 0.18 -0.06 -0.05 -0.03 0.14 0.13 0.03 25 6 0.11 0.02 0.15 -0.04 -0.03 -0.02 0.13 0.13 0.03 26 6 -0.01 -0.03 -0.02 -0.03 0.04 -0.02 0.02 -0.04 -0.03 27 6 -0.02 -0.04 -0.02 -0.04 0.04 -0.03 0.04 -0.04 -0.01 28 6 -0.02 -0.03 -0.04 -0.03 0.03 -0.04 0.02 -0.02 0.00 29 6 -0.02 -0.04 -0.05 -0.04 0.04 -0.05 0.04 -0.02 0.01 30 6 -0.03 -0.05 -0.04 -0.06 0.06 -0.05 0.07 -0.04 0.02 31 6 -0.03 -0.05 -0.03 -0.07 0.07 -0.05 0.08 -0.07 0.01 32 6 -0.03 -0.05 -0.02 -0.06 0.06 -0.04 0.07 -0.07 0.00 33 8 -0.01 -0.02 -0.04 -0.01 0.02 -0.03 -0.01 0.00 -0.01 34 6 0.01 0.00 -0.01 -0.02 0.01 -0.11 0.03 0.00 -0.09 35 6 0.01 0.00 0.00 -0.02 0.01 -0.10 0.03 0.01 -0.08 36 6 0.01 0.00 -0.01 -0.02 0.00 -0.09 0.02 0.00 -0.07 37 6 0.00 0.00 -0.02 -0.02 0.00 -0.07 0.02 -0.01 -0.06 38 6 0.00 0.00 -0.02 -0.02 0.00 -0.08 0.02 -0.02 -0.07 39 6 0.01 0.00 -0.02 -0.02 0.01 -0.09 0.03 -0.01 -0.08 40 7 0.00 0.01 -0.01 -0.02 0.00 -0.08 0.02 0.01 -0.05 41 6 0.00 0.01 -0.01 -0.01 0.00 -0.06 0.01 0.00 -0.04 42 7 0.00 0.00 -0.02 -0.01 0.00 -0.06 0.01 -0.01 -0.04 43 6 0.00 0.01 -0.01 -0.01 -0.01 -0.04 0.00 0.00 -0.02 44 6 0.00 0.01 -0.04 0.00 0.00 -0.04 -0.01 0.00 0.00 45 6 -0.01 0.01 -0.04 0.00 -0.01 -0.02 -0.02 0.00 0.02 46 6 -0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.03 0.00 0.02 47 6 -0.02 0.01 0.01 -0.02 -0.02 0.00 -0.02 0.01 0.00 48 6 -0.01 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.01 -0.02 49 7 -0.03 0.02 0.03 -0.02 -0.04 0.02 -0.02 0.01 0.01 50 6 0.00 0.01 -0.06 0.01 0.00 -0.02 -0.03 -0.01 0.03 51 7 0.00 0.01 -0.08 0.01 0.00 -0.02 -0.05 -0.01 0.07 52 6 0.00 0.02 -0.09 0.02 0.00 -0.02 -0.06 -0.02 0.07 53 6 0.00 0.02 -0.09 0.01 0.01 -0.02 -0.05 -0.03 0.04 54 7 0.00 0.01 -0.06 0.01 0.01 -0.02 -0.03 -0.02 0.02 55 6 0.00 0.02 -0.12 0.02 0.00 -0.01 -0.07 -0.03 0.10 56 6 -0.01 0.02 -0.13 0.03 0.00 -0.01 -0.08 -0.04 0.10 57 6 0.00 0.02 -0.12 0.02 0.01 -0.01 -0.07 -0.05 0.07 58 6 0.00 0.02 -0.09 0.02 0.01 -0.01 -0.06 -0.05 0.04 59 6 -0.02 0.01 0.07 -0.02 -0.04 0.04 -0.01 0.03 -0.01 60 6 -0.04 0.01 0.10 -0.03 -0.06 0.07 -0.01 0.04 -0.01 61 6 -0.06 0.03 0.09 -0.05 -0.07 0.09 -0.02 0.02 0.01 62 6 -0.07 0.03 0.12 -0.06 -0.09 0.12 -0.02 0.03 0.01 63 6 -0.06 0.02 0.16 -0.06 -0.09 0.13 -0.01 0.05 -0.01 64 6 -0.04 0.01 0.17 -0.04 -0.08 0.12 0.00 0.08 -0.03 65 6 -0.03 0.00 0.14 -0.03 -0.06 0.09 0.00 0.07 -0.03 66 8 -0.07 0.04 0.06 -0.05 -0.07 0.07 -0.04 -0.01 0.03 67 13 0.00 0.00 -0.04 0.00 0.01 -0.02 -0.02 -0.03 -0.01 68 8 0.01 0.01 -0.03 0.01 0.01 -0.03 -0.01 -0.03 -0.03 69 8 -0.01 -0.02 -0.06 0.00 0.02 -0.01 -0.02 -0.02 0.00 70 8 0.00 0.02 -0.04 0.01 0.01 -0.01 -0.03 -0.05 -0.02 71 7 0.00 0.02 -0.04 0.02 0.01 -0.01 -0.10 -0.11 -0.04 72 8 0.00 0.02 -0.05 0.04 0.02 0.00 -0.15 -0.16 -0.05 73 8 0.01 0.03 -0.03 0.03 0.01 -0.02 -0.11 -0.12 -0.04 74 1 -0.02 -0.04 -0.07 0.18 0.05 0.18 0.05 0.08 0.18 75 1 -0.01 -0.03 -0.05 0.15 0.04 0.20 0.05 0.09 0.20 76 1 -0.02 -0.04 -0.06 0.10 0.05 0.01 -0.02 -0.01 -0.05 77 1 -0.03 -0.05 -0.08 0.16 0.06 0.09 0.01 0.03 0.06 78 1 0.00 -0.02 -0.02 0.09 0.02 0.14 0.03 0.06 0.13 79 1 0.03 -0.01 0.04 0.03 0.00 0.03 0.00 0.03 0.00 80 1 0.02 -0.01 0.03 -0.03 0.00 -0.02 0.00 -0.01 -0.06 81 1 -0.01 -0.03 -0.04 0.03 0.03 0.02 -0.02 -0.02 -0.02 82 1 0.09 -0.01 0.08 0.00 0.01 0.01 0.09 0.09 0.01 83 1 0.05 0.04 0.15 -0.08 -0.07 -0.05 0.04 0.03 -0.04 84 1 0.10 0.05 0.20 -0.09 -0.08 -0.05 0.11 0.11 0.01 85 1 0.14 0.04 0.20 -0.06 -0.05 -0.03 0.17 0.17 0.05 86 1 0.13 0.01 0.15 -0.02 -0.02 -0.01 0.15 0.15 0.05 87 1 -0.01 -0.03 0.00 -0.03 0.04 -0.01 0.03 -0.05 -0.03 88 1 -0.02 -0.04 -0.06 -0.03 0.03 -0.05 0.02 0.00 0.02 89 1 -0.04 -0.06 -0.04 -0.07 0.06 -0.06 0.08 -0.04 0.03 90 1 -0.04 -0.06 -0.02 -0.08 0.08 -0.05 0.10 -0.08 0.02 91 1 -0.03 -0.05 -0.01 -0.06 0.07 -0.03 0.08 -0.08 -0.01 92 1 0.01 0.00 -0.01 -0.02 0.01 -0.12 0.04 0.00 -0.10 93 1 0.01 0.00 0.00 -0.02 0.01 -0.11 0.03 0.01 -0.08 94 1 0.00 0.00 -0.03 -0.01 0.00 -0.06 0.02 -0.02 -0.07 95 1 0.01 0.00 -0.02 -0.02 0.01 -0.09 0.03 -0.02 -0.09 96 1 0.00 0.01 0.00 -0.02 0.00 -0.08 0.02 0.02 -0.05 97 1 0.01 0.00 -0.05 0.01 0.01 -0.06 -0.01 0.00 -0.01 98 1 -0.02 0.01 -0.02 -0.01 -0.02 0.01 -0.04 0.00 0.04 99 1 -0.02 0.01 0.03 -0.03 -0.02 -0.02 0.01 0.01 -0.03 100 1 -0.01 0.02 -0.12 0.03 0.00 -0.01 -0.08 -0.02 0.13 101 1 -0.01 0.02 -0.14 0.03 0.00 0.00 -0.09 -0.05 0.13 102 1 -0.01 0.02 -0.12 0.03 0.01 0.00 -0.08 -0.07 0.07 103 1 0.00 0.02 -0.09 0.02 0.01 -0.01 -0.06 -0.06 0.01 104 1 0.00 0.00 0.08 -0.01 -0.03 0.03 0.00 0.05 -0.03 105 1 -0.09 0.04 0.11 -0.07 -0.10 0.13 -0.03 0.01 0.03 106 1 -0.07 0.03 0.18 -0.07 -0.11 0.16 -0.01 0.06 -0.01 107 1 -0.03 0.00 0.20 -0.04 -0.08 0.13 0.01 0.10 -0.04 108 1 -0.01 -0.01 0.14 -0.02 -0.05 0.07 0.01 0.08 -0.04 109 1 -0.06 0.03 0.04 -0.04 -0.06 0.05 -0.03 -0.01 0.03 110 1 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 -0.03 -0.03 111 1 0.01 0.02 -0.03 0.01 0.01 -0.03 -0.04 -0.06 -0.04 112 1 -0.02 -0.03 -0.07 0.00 0.02 -0.01 -0.02 -0.01 0.01 113 1 -0.01 -0.01 -0.08 0.00 0.02 -0.01 -0.02 -0.02 0.01 4 5 6 A A A Frequencies -- 17.2020 19.3848 22.7090 Red. masses -- 7.1329 6.5973 5.6886 Frc consts -- 0.0012 0.0015 0.0017 IR Inten -- 0.1834 0.3358 0.6107 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.01 -0.05 0.01 0.02 -0.03 0.00 0.01 2 6 0.05 -0.01 -0.04 -0.04 0.02 0.03 -0.02 0.00 0.01 3 6 0.05 0.00 -0.03 -0.04 0.01 0.02 -0.02 0.00 0.01 4 6 0.06 0.02 0.02 -0.04 0.00 0.01 -0.02 -0.01 0.01 5 6 0.08 0.04 0.07 -0.05 -0.01 0.00 -0.02 -0.01 0.01 6 6 0.08 0.04 0.06 -0.05 0.00 0.01 -0.03 -0.01 0.01 7 7 0.03 -0.01 -0.06 -0.03 0.02 0.02 -0.02 0.00 0.00 8 6 0.04 0.00 -0.03 -0.03 0.01 0.01 -0.01 -0.01 0.01 9 7 0.06 0.02 0.01 -0.04 0.00 0.00 -0.02 -0.01 0.01 10 6 0.03 -0.01 -0.05 -0.02 0.01 0.01 -0.01 -0.01 0.00 11 6 0.03 -0.01 -0.04 -0.02 0.01 0.01 -0.01 -0.01 0.00 12 6 0.01 -0.01 -0.04 -0.01 0.01 0.00 -0.01 -0.01 0.00 13 6 0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 -0.06 -0.01 0.00 0.01 -0.01 -0.01 0.00 15 6 0.02 0.00 -0.06 -0.02 0.00 0.01 -0.01 -0.01 0.00 16 7 0.00 0.02 -0.05 -0.01 -0.01 0.01 -0.01 -0.01 0.00 17 6 0.01 -0.02 -0.02 -0.01 0.02 -0.01 0.00 0.00 -0.01 18 7 -0.02 -0.03 -0.02 0.02 0.03 -0.01 0.02 0.01 0.00 19 6 0.00 -0.02 0.02 0.02 0.04 -0.02 0.02 0.02 -0.01 20 6 0.05 -0.01 0.04 -0.01 0.03 -0.03 0.00 0.01 -0.01 21 7 0.06 -0.01 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 22 6 -0.02 -0.03 0.03 0.04 0.05 -0.02 0.04 0.03 0.00 23 6 0.01 -0.02 0.07 0.03 0.06 -0.03 0.04 0.04 -0.01 24 6 0.06 -0.01 0.08 0.01 0.05 -0.04 0.02 0.03 -0.02 25 6 0.08 0.00 0.07 -0.02 0.04 -0.04 0.00 0.02 -0.02 26 6 0.00 0.06 -0.08 -0.05 0.04 -0.02 -0.03 0.01 -0.01 27 6 0.00 0.09 -0.07 -0.06 0.06 -0.04 -0.04 0.03 -0.03 28 6 0.01 0.05 -0.04 -0.05 0.03 -0.03 -0.03 0.01 -0.02 29 6 0.01 0.08 -0.03 -0.07 0.06 -0.05 -0.04 0.03 -0.04 30 6 0.00 0.15 -0.07 -0.11 0.12 -0.08 -0.07 0.06 -0.05 31 6 -0.02 0.19 -0.10 -0.13 0.15 -0.09 -0.08 0.08 -0.06 32 6 -0.02 0.16 -0.11 -0.10 0.12 -0.07 -0.06 0.06 -0.04 33 8 0.03 -0.01 0.00 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 34 6 -0.03 -0.03 0.15 0.05 -0.06 0.04 0.07 -0.02 0.07 35 6 -0.03 -0.03 0.15 0.05 -0.05 0.04 0.06 -0.01 0.06 36 6 -0.03 -0.03 0.12 0.04 -0.05 0.01 0.05 -0.01 0.04 37 6 -0.03 -0.02 0.09 0.04 -0.05 -0.01 0.04 -0.01 0.01 38 6 -0.03 -0.01 0.09 0.04 -0.05 -0.01 0.04 -0.02 0.02 39 6 -0.03 -0.02 0.12 0.05 -0.06 0.02 0.06 -0.03 0.05 40 7 -0.02 -0.03 0.11 0.04 -0.04 0.00 0.04 0.00 0.02 41 6 -0.02 -0.02 0.07 0.03 -0.04 -0.02 0.03 0.00 0.00 42 7 -0.03 -0.01 0.06 0.03 -0.04 -0.02 0.03 -0.01 -0.01 43 6 -0.02 -0.02 0.05 0.03 -0.04 -0.03 0.02 0.00 0.00 44 6 -0.02 -0.02 0.04 0.02 -0.04 -0.03 0.01 0.00 0.00 45 6 -0.01 -0.02 0.02 0.01 -0.04 -0.04 0.00 0.00 0.01 46 6 -0.01 -0.01 0.01 0.02 -0.03 -0.04 -0.01 0.01 0.03 47 6 -0.01 -0.01 0.03 0.02 -0.02 -0.03 0.00 0.01 0.02 48 6 -0.02 -0.02 0.05 0.03 -0.03 -0.02 0.01 0.01 0.01 49 7 0.00 -0.01 0.01 0.02 0.00 -0.03 -0.01 0.01 0.04 50 6 -0.01 -0.01 0.01 0.01 -0.04 -0.03 -0.01 0.00 0.00 51 7 0.00 -0.01 0.02 0.01 -0.04 -0.03 -0.02 0.00 -0.01 52 6 0.00 -0.01 0.01 0.01 -0.05 0.00 -0.02 0.00 -0.02 53 6 0.00 -0.01 0.00 0.01 -0.05 0.02 -0.02 -0.01 -0.02 54 7 -0.01 -0.01 0.00 0.01 -0.05 0.00 -0.01 -0.01 -0.01 55 6 0.00 -0.01 0.01 0.01 -0.05 0.01 -0.03 0.00 -0.03 56 6 0.00 -0.01 0.00 0.01 -0.06 0.05 -0.04 -0.01 -0.04 57 6 0.00 0.00 -0.01 0.01 -0.06 0.07 -0.03 -0.02 -0.03 58 6 -0.01 0.00 -0.02 0.01 -0.06 0.05 -0.02 -0.02 -0.02 59 6 -0.01 -0.03 0.01 0.02 -0.02 0.04 0.01 0.08 -0.05 60 6 0.00 -0.03 -0.01 0.01 0.03 0.05 0.01 0.05 -0.04 61 6 0.02 -0.02 -0.03 -0.01 0.11 -0.03 -0.02 -0.09 0.10 62 6 0.03 -0.02 -0.05 -0.01 0.17 -0.02 -0.03 -0.13 0.11 63 6 0.01 -0.04 -0.05 0.00 0.13 0.06 0.00 -0.02 -0.01 64 6 -0.01 -0.05 -0.03 0.02 0.05 0.14 0.04 0.13 -0.15 65 6 -0.02 -0.05 -0.01 0.02 -0.01 0.13 0.04 0.16 -0.16 66 8 0.03 0.00 -0.03 -0.02 0.15 -0.11 -0.05 -0.20 0.22 67 13 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 -0.02 -0.01 68 8 -0.03 0.00 -0.01 0.01 -0.06 -0.02 0.01 -0.02 -0.01 69 8 0.03 0.01 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 -0.01 70 8 -0.03 0.02 -0.06 0.03 -0.06 0.03 0.01 -0.03 0.00 71 7 -0.12 -0.03 -0.07 0.07 -0.07 0.04 0.05 0.00 0.01 72 8 -0.17 -0.05 -0.11 0.10 -0.06 0.07 0.08 0.02 0.03 73 8 -0.15 -0.04 -0.05 0.07 -0.08 0.01 0.07 0.01 0.00 74 1 0.07 0.01 0.00 -0.05 0.02 0.03 -0.03 0.00 0.01 75 1 0.04 -0.02 -0.08 -0.04 0.03 0.04 -0.03 0.00 0.00 76 1 0.10 0.06 0.11 -0.06 -0.02 -0.01 -0.02 -0.01 0.02 77 1 0.10 0.05 0.10 -0.06 0.00 0.00 -0.03 -0.01 0.02 78 1 0.02 -0.04 -0.11 -0.02 0.03 0.04 -0.02 0.00 0.00 79 1 0.04 -0.01 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 80 1 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 81 1 0.02 0.01 -0.06 -0.02 -0.01 0.02 -0.01 -0.01 0.01 82 1 0.10 0.01 0.01 -0.05 0.01 -0.02 -0.03 -0.01 -0.02 83 1 -0.06 -0.04 0.02 0.06 0.05 -0.02 0.06 0.04 0.00 84 1 0.00 -0.03 0.08 0.05 0.07 -0.04 0.06 0.05 -0.01 85 1 0.09 -0.01 0.11 0.00 0.06 -0.05 0.02 0.04 -0.02 86 1 0.12 0.01 0.08 -0.04 0.04 -0.05 -0.02 0.02 -0.03 87 1 -0.01 0.08 -0.10 -0.06 0.07 -0.03 -0.03 0.02 -0.02 88 1 0.02 0.05 -0.01 -0.05 0.03 -0.05 -0.03 0.01 -0.04 89 1 0.00 0.17 -0.07 -0.12 0.14 -0.10 -0.08 0.08 -0.07 90 1 -0.03 0.24 -0.13 -0.16 0.20 -0.11 -0.10 0.11 -0.07 91 1 -0.03 0.19 -0.13 -0.12 0.15 -0.07 -0.07 0.08 -0.04 92 1 -0.03 -0.03 0.18 0.06 -0.06 0.06 0.08 -0.03 0.09 93 1 -0.02 -0.04 0.18 0.05 -0.05 0.05 0.07 -0.01 0.08 94 1 -0.03 -0.01 0.07 0.04 -0.05 -0.02 0.04 -0.03 0.00 95 1 -0.03 -0.02 0.12 0.05 -0.06 0.02 0.06 -0.04 0.05 96 1 -0.02 -0.04 0.12 0.04 -0.04 0.01 0.04 0.00 0.04 97 1 -0.02 -0.02 0.04 0.02 -0.05 -0.03 0.01 0.00 -0.01 98 1 0.00 -0.01 0.00 0.01 -0.03 -0.05 -0.02 0.01 0.04 99 1 -0.02 -0.02 0.06 0.03 -0.03 -0.02 0.02 0.02 0.00 100 1 0.00 -0.02 0.02 0.00 -0.04 0.00 -0.03 0.00 -0.03 101 1 0.00 -0.01 0.00 0.01 -0.06 0.06 -0.04 -0.01 -0.04 102 1 0.00 0.00 -0.02 0.01 -0.07 0.09 -0.03 -0.02 -0.04 103 1 -0.01 0.00 -0.03 0.02 -0.07 0.07 -0.02 -0.02 -0.02 104 1 -0.03 -0.04 0.02 0.04 -0.08 0.08 0.03 0.18 -0.13 105 1 0.04 -0.01 -0.06 -0.03 0.23 -0.08 -0.05 -0.24 0.22 106 1 0.02 -0.04 -0.06 -0.01 0.17 0.07 0.00 -0.04 0.00 107 1 -0.02 -0.06 -0.03 0.02 0.02 0.20 0.06 0.22 -0.25 108 1 -0.03 -0.06 0.00 0.04 -0.07 0.18 0.06 0.27 -0.27 109 1 0.02 0.00 -0.01 -0.01 0.10 -0.10 -0.04 -0.15 0.19 110 1 -0.03 0.00 0.02 0.02 -0.05 -0.03 0.01 -0.01 -0.02 111 1 -0.08 -0.01 -0.02 0.03 -0.07 -0.02 0.03 -0.01 -0.01 112 1 0.04 0.02 -0.02 -0.02 0.00 0.04 -0.02 -0.02 -0.01 113 1 0.01 0.01 -0.03 -0.01 -0.03 0.05 -0.02 -0.02 -0.01 7 8 9 A A A Frequencies -- 27.4931 28.1672 30.8048 Red. masses -- 6.5901 5.5534 6.4582 Frc consts -- 0.0029 0.0026 0.0036 IR Inten -- 1.1920 1.5739 0.4477 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.06 0.03 -0.02 0.00 0.00 0.04 -0.02 2 6 0.09 -0.02 0.05 0.00 -0.05 -0.06 -0.02 0.02 -0.09 3 6 0.06 -0.02 0.01 0.01 -0.03 -0.03 -0.01 0.03 -0.06 4 6 0.05 -0.01 -0.02 0.03 0.01 0.05 0.02 0.06 0.03 5 6 0.08 0.01 -0.02 0.06 0.03 0.12 0.04 0.08 0.09 6 6 0.11 0.01 0.02 0.06 0.02 0.09 0.03 0.07 0.07 7 7 0.03 -0.03 0.00 -0.01 -0.05 -0.07 -0.02 0.01 -0.10 8 6 0.01 -0.03 -0.04 0.00 -0.02 -0.01 0.00 0.03 -0.04 9 7 0.02 -0.01 -0.05 0.03 0.01 0.06 0.02 0.06 0.03 10 6 -0.01 -0.03 -0.05 0.00 -0.03 -0.02 -0.01 0.03 -0.05 11 6 -0.02 -0.03 -0.05 -0.01 -0.03 -0.03 -0.01 0.02 -0.05 12 6 -0.02 -0.03 -0.04 -0.01 -0.03 -0.02 -0.02 0.02 -0.06 13 6 -0.02 -0.02 -0.03 0.00 -0.02 -0.01 -0.02 0.02 -0.06 14 6 -0.01 -0.02 -0.03 0.00 -0.02 -0.01 -0.02 0.03 -0.06 15 6 -0.01 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0.04 -0.02 -0.01 -0.03 0.05 52 6 -0.02 -0.02 0.03 -0.04 0.02 0.01 -0.01 -0.03 0.07 53 6 -0.03 -0.01 0.00 -0.04 0.01 0.02 -0.01 -0.03 0.03 54 7 -0.03 -0.02 0.02 -0.03 0.02 -0.01 -0.01 -0.02 -0.01 55 6 -0.02 -0.02 0.02 -0.06 0.02 0.04 0.00 -0.04 0.12 56 6 -0.02 -0.01 -0.02 -0.06 0.00 0.07 0.00 -0.04 0.13 57 6 -0.02 0.00 -0.04 -0.05 -0.01 0.08 -0.01 -0.04 0.09 58 6 -0.03 0.00 -0.03 -0.04 -0.01 0.05 -0.01 -0.03 0.04 59 6 -0.04 -0.03 0.05 -0.01 0.01 -0.05 0.00 0.00 -0.02 60 6 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.01 0.02 0.00 61 6 -0.01 0.04 -0.02 -0.02 -0.04 -0.02 -0.04 0.02 0.01 62 6 0.01 0.08 -0.07 -0.04 -0.09 0.03 -0.05 0.04 0.02 63 6 0.01 0.09 -0.09 -0.06 -0.14 0.07 -0.02 0.07 0.02 64 6 -0.01 0.06 -0.05 -0.06 -0.13 0.07 0.01 0.07 0.01 65 6 -0.02 0.01 0.00 -0.04 -0.08 0.02 0.01 0.05 0.00 66 8 -0.01 0.03 -0.01 -0.01 0.00 -0.05 -0.06 -0.01 0.01 67 13 -0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.04 68 8 -0.06 -0.02 0.01 0.00 0.01 -0.02 -0.03 -0.02 -0.06 69 8 0.00 -0.01 -0.03 -0.05 0.01 0.03 0.01 0.02 -0.01 70 8 -0.03 0.00 -0.02 -0.01 -0.02 0.01 0.00 -0.03 -0.02 71 7 0.06 0.10 0.01 0.02 -0.01 0.02 0.11 0.05 0.00 72 8 0.13 0.16 0.02 0.03 -0.02 0.03 0.18 0.09 0.04 73 8 0.08 0.11 0.02 0.04 -0.01 0.00 0.15 0.08 -0.01 74 1 0.14 0.00 0.09 0.03 -0.03 -0.02 0.00 0.03 -0.04 75 1 0.10 -0.03 0.08 -0.02 -0.08 -0.13 -0.04 -0.01 -0.15 76 1 0.07 0.02 -0.05 0.08 0.06 0.19 0.06 0.11 0.16 77 1 0.13 0.02 0.02 0.08 0.04 0.14 0.04 0.09 0.11 78 1 0.03 -0.04 0.03 -0.03 -0.08 -0.15 -0.04 -0.02 -0.17 79 1 -0.02 -0.04 -0.06 -0.01 -0.04 -0.03 0.00 0.03 -0.04 80 1 -0.02 -0.01 -0.01 0.00 -0.02 0.00 -0.03 0.02 -0.07 81 1 -0.01 -0.01 -0.04 0.00 -0.02 -0.01 -0.01 0.03 -0.05 82 1 -0.15 -0.14 -0.10 -0.13 -0.11 -0.08 0.15 0.08 0.04 83 1 0.23 0.18 0.13 0.21 0.15 0.09 -0.23 -0.11 -0.04 84 1 0.20 0.16 0.10 0.17 0.13 0.05 -0.14 -0.09 0.06 85 1 0.02 0.02 -0.02 0.01 0.02 -0.04 0.07 0.00 0.15 86 1 -0.12 -0.10 -0.11 -0.11 -0.08 -0.11 0.18 0.07 0.15 87 1 0.00 0.01 -0.04 0.03 -0.05 0.01 0.00 0.01 -0.05 88 1 0.03 -0.03 0.04 -0.03 0.08 -0.02 0.04 -0.04 0.00 89 1 0.04 0.00 0.02 0.01 0.03 0.01 0.08 -0.10 0.03 90 1 0.03 0.04 -0.02 0.06 -0.05 0.03 0.08 -0.11 0.02 91 1 0.01 0.04 -0.04 0.05 -0.08 0.03 0.05 -0.05 -0.02 92 1 -0.07 -0.01 -0.10 0.04 0.00 0.13 -0.03 -0.04 0.10 93 1 -0.06 -0.02 -0.03 0.03 0.02 0.04 -0.03 -0.04 0.06 94 1 -0.06 -0.02 -0.05 0.03 0.00 0.08 -0.01 0.00 0.01 95 1 -0.07 0.00 -0.12 0.04 -0.01 0.15 -0.02 -0.02 0.08 96 1 -0.05 -0.03 0.05 0.01 0.04 -0.05 -0.01 -0.04 -0.01 97 1 -0.03 -0.03 0.06 -0.02 0.04 -0.04 -0.01 -0.02 -0.03 98 1 -0.04 -0.04 0.07 -0.01 0.05 -0.07 -0.02 -0.03 0.00 99 1 -0.05 -0.04 0.08 0.00 0.05 -0.09 0.00 -0.03 -0.05 100 1 -0.01 -0.03 0.03 -0.06 0.03 0.03 0.00 -0.05 0.15 101 1 -0.01 -0.01 -0.03 -0.07 0.00 0.09 0.00 -0.05 0.18 102 1 -0.02 0.01 -0.07 -0.05 -0.03 0.10 -0.01 -0.04 0.10 103 1 -0.04 0.01 -0.05 -0.03 -0.02 0.05 -0.02 -0.03 0.00 104 1 -0.05 -0.04 0.06 -0.02 0.00 -0.05 0.02 0.00 -0.02 105 1 0.03 0.11 -0.10 -0.04 -0.10 0.04 -0.07 0.04 0.02 106 1 0.03 0.12 -0.13 -0.07 -0.18 0.11 -0.03 0.09 0.03 107 1 -0.01 0.06 -0.06 -0.07 -0.17 0.10 0.02 0.10 0.01 108 1 -0.04 -0.01 0.02 -0.05 -0.07 0.01 0.04 0.05 -0.01 109 1 -0.02 0.00 0.02 0.00 0.03 -0.07 -0.05 -0.02 -0.01 110 1 -0.05 -0.02 0.02 0.01 0.01 -0.02 -0.02 -0.02 -0.06 111 1 -0.01 0.02 0.02 0.02 0.01 -0.01 0.04 0.00 -0.04 112 1 0.02 -0.02 -0.02 -0.06 0.03 0.03 0.01 0.02 -0.01 113 1 0.00 -0.01 -0.03 -0.06 0.00 0.04 0.02 0.01 0.00 10 11 12 A A A Frequencies -- 31.7891 32.4404 36.8017 Red. masses -- 5.7964 5.9054 6.1081 Frc consts -- 0.0035 0.0037 0.0049 IR Inten -- 1.7063 0.3579 0.1064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.06 0.07 0.04 -0.16 0.09 0.18 2 6 -0.03 -0.03 -0.10 0.05 0.08 0.07 -0.12 0.11 0.13 3 6 -0.01 -0.01 -0.04 0.02 0.06 0.01 -0.09 0.04 0.06 4 6 0.02 0.03 0.07 0.00 0.05 -0.07 -0.10 -0.03 0.03 5 6 0.04 0.05 0.14 0.00 0.05 -0.10 -0.15 -0.05 0.08 6 6 0.02 0.03 0.09 0.03 0.06 -0.04 -0.17 0.02 0.16 7 7 -0.02 -0.02 -0.08 0.01 0.06 0.02 -0.05 0.04 0.00 8 6 0.01 0.01 0.01 -0.02 0.05 -0.05 -0.03 -0.03 -0.04 9 7 0.04 0.04 0.10 -0.03 0.04 -0.11 -0.07 -0.07 -0.03 10 6 0.01 0.00 0.01 -0.03 0.05 -0.05 0.00 -0.04 -0.07 11 6 0.01 0.00 0.01 -0.03 0.05 -0.04 0.01 -0.03 -0.07 12 6 0.01 0.00 0.02 -0.03 0.06 -0.01 0.03 -0.02 -0.05 13 6 0.02 0.01 0.02 -0.03 0.07 -0.01 0.04 -0.03 -0.04 14 6 0.01 0.01 0.02 -0.03 0.06 -0.03 0.03 -0.04 -0.04 15 6 0.01 0.01 0.01 -0.04 0.06 -0.05 0.01 -0.05 -0.06 16 7 0.01 0.01 0.01 -0.03 0.05 -0.03 0.04 -0.03 -0.03 17 6 0.01 0.00 0.02 -0.03 0.05 0.01 0.03 -0.03 -0.02 18 7 0.06 0.04 0.05 0.00 0.11 0.08 0.03 0.00 0.02 19 6 0.03 0.02 0.03 -0.03 0.05 0.08 0.02 -0.04 0.04 20 6 -0.03 -0.03 -0.02 -0.09 -0.05 0.01 0.01 -0.10 0.01 21 7 -0.05 -0.04 -0.02 -0.09 -0.04 -0.03 0.02 -0.09 -0.03 22 6 0.06 0.05 0.05 -0.02 0.08 0.13 0.01 -0.03 0.08 23 6 0.02 0.01 0.02 -0.07 0.00 0.12 -0.01 -0.08 0.09 24 6 -0.05 -0.04 -0.03 -0.14 -0.10 0.05 -0.02 -0.14 0.06 25 6 -0.08 -0.07 -0.05 -0.15 -0.13 0.00 -0.01 -0.15 0.01 26 6 0.01 0.00 0.02 -0.03 0.04 -0.02 0.06 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-0.12 -0.05 83 1 0.12 0.09 0.08 0.03 0.16 0.19 0.01 0.02 0.11 84 1 0.04 0.03 0.03 -0.07 0.02 0.16 -0.02 -0.08 0.12 85 1 -0.08 -0.07 -0.05 -0.18 -0.16 0.04 -0.04 -0.19 0.06 86 1 -0.13 -0.11 -0.08 -0.19 -0.21 -0.06 -0.02 -0.20 -0.01 87 1 0.00 0.00 0.02 -0.04 0.05 -0.03 0.07 -0.03 -0.04 88 1 0.00 0.00 -0.01 0.03 -0.11 0.01 0.03 0.09 0.00 89 1 -0.01 -0.02 0.00 0.04 -0.16 0.04 0.05 0.13 -0.03 90 1 -0.01 -0.03 0.02 0.01 -0.12 0.03 0.08 0.09 -0.05 91 1 0.00 -0.02 0.02 -0.02 -0.01 0.00 0.08 0.02 -0.05 92 1 -0.14 0.01 -0.05 0.09 -0.05 0.13 -0.03 0.03 -0.06 93 1 -0.12 -0.03 -0.12 0.09 -0.03 0.18 -0.03 0.02 -0.08 94 1 -0.04 0.04 0.09 0.02 -0.02 -0.11 0.01 0.03 0.04 95 1 -0.10 0.04 0.06 0.06 -0.04 -0.02 -0.02 0.03 0.01 96 1 -0.05 -0.05 -0.11 0.05 -0.02 0.12 0.00 0.01 -0.06 97 1 0.01 -0.02 -0.04 0.01 -0.01 -0.01 0.01 0.01 0.00 98 1 0.02 -0.05 -0.01 0.01 0.00 -0.02 0.01 0.01 0.01 99 1 0.01 -0.05 -0.06 0.01 0.00 0.02 0.02 0.01 -0.02 100 1 0.09 -0.03 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.03 101 1 0.11 -0.01 0.01 0.02 -0.01 0.03 -0.02 0.00 0.00 102 1 0.10 0.02 0.04 0.02 -0.01 0.03 -0.01 0.00 -0.03 103 1 0.06 0.02 0.03 0.02 -0.01 0.01 0.00 0.00 -0.03 104 1 0.07 0.02 -0.03 0.01 0.01 -0.01 0.01 0.00 0.00 105 1 -0.10 0.07 0.07 0.01 -0.02 0.02 0.01 0.00 0.00 106 1 -0.01 0.20 0.03 0.01 -0.02 0.01 0.01 -0.02 0.02 107 1 0.10 0.24 -0.02 0.01 0.00 0.00 0.01 -0.02 0.02 108 1 0.11 0.13 -0.04 0.01 0.01 -0.01 0.01 -0.01 0.01 109 1 -0.07 -0.06 0.03 0.01 -0.01 0.01 0.02 0.01 -0.01 110 1 0.01 0.01 0.01 0.00 -0.01 -0.06 0.02 0.01 0.01 111 1 -0.03 -0.01 0.00 -0.04 -0.05 -0.06 0.03 0.03 0.01 112 1 0.03 0.02 0.02 0.02 0.01 -0.02 0.02 0.00 -0.01 113 1 0.03 0.01 0.02 0.05 0.03 -0.01 -0.01 -0.01 -0.02 13 14 15 A A A Frequencies -- 39.4248 41.8901 52.6596 Red. masses -- 6.2522 6.0698 6.1207 Frc consts -- 0.0057 0.0063 0.0100 IR Inten -- 1.3939 0.3806 0.3239 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 0.00 -0.03 0.00 -0.07 0.01 -0.06 2 6 0.05 0.02 0.09 0.04 0.01 0.09 -0.05 0.02 -0.06 3 6 0.03 0.00 0.03 0.03 -0.01 0.05 -0.01 0.02 0.00 4 6 0.00 -0.03 -0.08 0.00 -0.06 -0.06 0.01 0.02 0.06 5 6 -0.01 -0.05 -0.12 -0.04 -0.09 -0.14 -0.02 0.00 0.06 6 6 0.01 -0.03 -0.06 -0.04 -0.08 -0.12 -0.06 0.00 0.00 7 7 0.04 0.01 0.05 0.06 0.01 0.10 0.02 0.03 0.01 8 6 0.01 -0.02 -0.03 0.03 -0.02 0.02 0.05 0.03 0.06 9 7 -0.02 -0.05 -0.11 0.00 -0.06 -0.07 0.05 0.02 0.09 10 6 0.00 -0.02 -0.03 0.04 -0.01 0.04 0.07 0.03 0.06 11 6 0.01 -0.02 -0.03 0.05 -0.01 0.05 0.08 0.04 0.07 12 6 0.01 -0.01 -0.02 0.04 -0.01 0.05 0.07 0.03 0.05 13 6 0.01 -0.01 -0.01 0.03 -0.02 0.03 0.05 0.01 0.02 14 6 0.01 -0.01 -0.01 0.03 -0.02 0.02 0.04 0.01 0.01 15 6 0.01 -0.01 -0.03 0.03 -0.02 0.02 0.05 0.01 0.03 16 7 0.02 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 17 6 0.01 -0.01 -0.02 0.04 -0.01 0.03 0.07 0.03 0.05 18 7 -0.01 -0.03 -0.03 0.06 -0.01 0.02 0.08 0.03 0.05 19 6 0.00 -0.02 -0.02 0.05 -0.01 0.00 0.05 0.01 0.02 20 6 0.03 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 21 7 0.03 0.00 0.00 0.01 -0.01 0.01 0.04 0.01 0.03 22 6 0.00 -0.03 -0.02 0.06 -0.01 -0.02 0.03 -0.01 0.00 23 6 0.01 -0.01 -0.01 0.03 -0.01 -0.05 -0.02 -0.04 -0.04 24 6 0.04 0.01 0.00 0.00 -0.01 -0.06 -0.05 -0.06 -0.05 25 6 0.04 0.01 0.01 -0.01 -0.01 -0.04 -0.02 -0.04 -0.03 26 6 0.06 -0.01 0.01 0.00 -0.03 0.00 0.04 -0.04 0.01 27 6 0.07 0.01 0.03 -0.02 -0.03 -0.02 0.03 -0.03 0.00 28 6 0.03 0.08 0.03 -0.02 -0.01 -0.05 0.00 0.05 -0.04 29 6 0.03 0.13 0.04 -0.04 -0.01 -0.07 -0.03 0.10 -0.06 30 6 0.09 0.10 0.05 -0.06 -0.02 -0.06 0.00 0.06 -0.04 31 6 0.13 0.03 0.05 -0.06 -0.04 -0.03 0.04 -0.03 0.00 32 6 0.12 -0.01 0.04 -0.04 -0.05 -0.01 0.06 -0.07 0.02 33 8 -0.02 0.11 0.02 -0.01 0.00 -0.05 -0.02 0.09 -0.05 34 6 -0.06 -0.03 0.10 -0.07 0.01 0.12 0.11 -0.07 0.04 35 6 -0.05 -0.04 0.10 -0.06 -0.01 0.10 0.08 -0.03 0.04 36 6 -0.05 -0.03 0.06 -0.05 0.00 0.05 0.03 -0.02 -0.01 37 6 -0.05 -0.01 0.01 -0.04 0.03 0.03 0.01 -0.05 -0.06 38 6 -0.06 -0.01 0.01 -0.05 0.04 0.05 0.03 -0.09 -0.07 39 6 -0.06 -0.01 0.05 -0.06 0.03 0.09 0.08 -0.10 -0.02 40 7 -0.05 -0.03 0.04 -0.03 -0.01 0.02 0.00 0.00 0.00 41 6 -0.04 -0.02 -0.01 -0.02 0.01 -0.02 -0.04 -0.01 -0.04 42 7 -0.05 -0.01 -0.02 -0.02 0.03 -0.01 -0.04 -0.04 -0.09 43 6 -0.04 -0.02 -0.03 0.00 0.01 -0.05 -0.06 -0.01 -0.01 44 6 -0.03 -0.02 -0.05 0.00 0.01 -0.05 -0.03 0.01 -0.04 45 6 -0.02 -0.01 -0.06 0.01 0.01 -0.04 -0.04 -0.01 0.01 46 6 -0.02 -0.02 -0.07 0.01 0.00 -0.04 -0.07 -0.03 0.08 47 6 -0.03 -0.02 -0.05 0.00 0.00 -0.04 -0.09 -0.04 0.10 48 6 -0.04 -0.02 -0.03 0.00 0.00 -0.05 -0.09 -0.03 0.06 49 7 -0.03 -0.02 -0.04 0.00 -0.01 -0.04 -0.09 -0.05 0.12 50 6 -0.01 0.00 -0.07 0.01 0.01 0.00 -0.02 0.01 0.00 51 7 0.01 0.00 -0.14 0.01 0.00 0.08 -0.01 0.00 0.02 52 6 0.03 0.01 -0.10 0.02 -0.01 0.10 0.00 0.01 0.01 53 6 0.02 0.01 0.01 0.01 0.01 0.01 -0.01 0.03 -0.01 54 7 0.00 0.01 0.03 0.01 0.02 -0.05 -0.02 0.03 -0.02 55 6 0.04 0.02 -0.15 0.03 -0.02 0.20 0.01 0.01 0.03 56 6 0.06 0.02 -0.08 0.03 -0.02 0.21 0.02 0.02 0.02 57 6 0.06 0.03 0.04 0.02 -0.01 0.10 0.01 0.03 0.00 58 6 0.04 0.02 0.08 0.01 0.01 0.01 -0.01 0.04 -0.01 59 6 -0.02 0.00 -0.04 0.01 0.00 -0.03 -0.10 -0.06 0.10 60 6 -0.03 0.01 -0.02 0.00 0.01 -0.01 -0.08 -0.04 0.04 61 6 -0.06 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.01 62 6 -0.07 0.01 0.02 -0.03 0.01 0.02 0.00 0.05 -0.10 63 6 -0.05 0.04 0.01 -0.02 0.03 0.03 -0.01 0.05 -0.13 64 6 -0.02 0.06 -0.01 0.01 0.03 0.01 -0.06 0.00 -0.08 65 6 -0.01 0.04 -0.02 0.02 0.03 0.00 -0.10 -0.04 0.01 66 8 -0.08 -0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.00 0.02 67 13 -0.02 0.02 0.04 0.01 0.02 -0.05 0.00 0.04 -0.03 68 8 -0.01 0.01 0.00 0.02 0.05 -0.01 0.02 0.03 -0.05 69 8 -0.08 0.03 0.10 0.03 0.02 -0.06 -0.04 0.03 0.00 70 8 0.00 -0.01 0.07 0.00 0.04 -0.07 0.01 0.02 -0.01 71 7 0.02 -0.04 0.07 -0.01 0.07 -0.06 0.01 -0.01 -0.02 72 8 0.06 -0.02 0.10 -0.06 0.05 -0.09 0.02 -0.03 0.00 73 8 0.00 -0.08 0.03 0.03 0.12 -0.03 0.01 -0.03 -0.04 74 1 0.06 0.02 0.09 0.00 -0.02 0.02 -0.10 0.00 -0.10 75 1 0.08 0.05 0.17 0.06 0.05 0.17 -0.06 0.03 -0.10 76 1 -0.03 -0.08 -0.20 -0.06 -0.13 -0.23 -0.01 0.00 0.10 77 1 0.00 -0.04 -0.10 -0.06 -0.11 -0.18 -0.08 -0.01 0.00 78 1 0.05 0.04 0.14 0.08 0.05 0.20 0.02 0.03 -0.05 79 1 0.00 -0.02 -0.04 0.05 -0.01 0.06 0.10 0.05 0.10 80 1 0.02 0.00 0.00 0.02 -0.02 0.03 0.04 0.01 0.00 81 1 0.01 -0.01 -0.03 0.02 -0.02 0.00 0.04 0.01 0.02 82 1 0.05 0.01 0.00 -0.01 -0.01 0.02 0.02 0.01 0.03 83 1 -0.02 -0.04 -0.04 0.08 -0.01 -0.02 0.05 0.00 0.01 84 1 0.01 -0.02 -0.02 0.04 -0.01 -0.07 -0.03 -0.06 -0.06 85 1 0.05 0.02 0.01 -0.02 -0.01 -0.09 -0.08 -0.08 -0.08 86 1 0.06 0.03 0.02 -0.04 -0.01 -0.05 -0.05 -0.05 -0.04 87 1 0.08 -0.04 0.01 0.00 -0.05 0.03 0.07 -0.08 0.03 88 1 0.00 0.19 0.04 -0.05 0.01 -0.09 -0.06 0.17 -0.09 89 1 0.09 0.13 0.06 -0.08 -0.02 -0.08 -0.02 0.09 -0.06 90 1 0.17 0.00 0.06 -0.07 -0.05 -0.02 0.06 -0.07 0.02 91 1 0.15 -0.07 0.03 -0.03 -0.06 0.02 0.09 -0.14 0.05 92 1 -0.06 -0.04 0.13 -0.08 0.00 0.15 0.15 -0.08 0.08 93 1 -0.05 -0.05 0.14 -0.07 -0.02 0.11 0.11 -0.01 0.09 94 1 -0.06 0.00 -0.03 -0.04 0.06 0.04 0.01 -0.11 -0.11 95 1 -0.06 -0.01 0.04 -0.07 0.05 0.10 0.10 -0.13 -0.01 96 1 -0.04 -0.05 0.06 -0.03 -0.02 0.02 0.01 0.02 0.04 97 1 -0.03 -0.02 -0.04 0.00 0.02 -0.05 0.00 0.02 -0.10 98 1 -0.01 -0.01 -0.08 0.01 -0.01 -0.02 -0.08 -0.04 0.11 99 1 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.11 -0.04 0.08 100 1 0.05 0.02 -0.23 0.03 -0.04 0.28 0.02 0.00 0.04 101 1 0.07 0.03 -0.11 0.03 -0.03 0.29 0.03 0.02 0.03 102 1 0.07 0.03 0.09 0.02 -0.01 0.10 0.01 0.04 0.00 103 1 0.05 0.02 0.16 -0.01 0.02 -0.07 -0.01 0.04 -0.02 104 1 -0.01 0.00 -0.05 0.02 0.00 -0.03 -0.12 -0.05 0.10 105 1 -0.10 0.00 0.03 -0.05 0.01 0.03 0.04 0.08 -0.14 106 1 -0.06 0.05 0.03 -0.02 0.03 0.04 0.01 0.08 -0.20 107 1 0.00 0.08 -0.01 0.02 0.05 0.02 -0.08 0.00 -0.11 108 1 0.01 0.05 -0.04 0.03 0.03 -0.01 -0.14 -0.07 0.04 109 1 -0.07 -0.04 -0.02 -0.03 -0.01 -0.02 -0.04 -0.02 0.07 110 1 -0.02 0.00 -0.02 0.01 0.03 -0.01 -0.03 0.00 -0.07 111 1 -0.02 -0.02 0.01 0.04 0.07 -0.01 0.01 0.01 -0.05 112 1 -0.11 0.05 0.09 0.06 0.03 -0.04 -0.06 0.04 -0.01 113 1 -0.07 0.02 0.12 0.02 0.02 -0.05 -0.04 0.03 0.00 16 17 18 A A A Frequencies -- 56.2137 59.4745 59.8501 Red. masses -- 10.1910 8.2346 6.5121 Frc consts -- 0.0190 0.0172 0.0137 IR Inten -- 1.2146 0.9253 0.8132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.01 0.00 -0.02 -0.04 0.01 -0.10 2 6 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.04 -0.04 3 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 0.06 0.02 4 6 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.03 0.04 0.02 5 6 -0.03 -0.03 -0.01 0.00 0.01 -0.03 0.00 0.01 -0.04 6 6 -0.04 -0.02 -0.02 0.00 0.00 -0.03 -0.04 -0.01 -0.10 7 7 0.01 0.01 0.03 0.00 0.02 0.02 0.07 0.08 0.07 8 6 0.01 0.00 0.02 0.00 0.02 0.01 0.08 0.07 0.08 9 7 0.00 -0.02 0.01 0.00 0.02 0.00 0.06 0.05 0.06 10 6 0.02 -0.01 0.02 0.00 0.02 0.01 0.08 0.06 0.07 11 6 0.01 -0.01 0.02 -0.01 0.01 0.00 0.11 0.08 0.11 12 6 0.00 -0.02 0.00 -0.01 0.01 0.00 0.09 0.06 0.06 13 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.05 0.03 -0.01 14 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.03 0.01 -0.03 15 6 0.01 0.00 0.02 0.00 0.02 0.02 0.04 0.03 0.00 16 7 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.00 -0.05 17 6 -0.01 -0.02 0.00 -0.02 0.01 0.00 0.09 0.07 0.07 18 7 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.10 0.07 0.07 19 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.05 0.03 0.04 20 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 0.02 21 7 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 0.04 0.04 22 6 0.01 -0.01 0.00 -0.01 0.02 0.02 0.02 0.00 0.01 23 6 0.02 0.00 0.00 -0.01 0.02 0.02 -0.05 -0.05 -0.04 24 6 0.02 0.01 0.01 -0.02 0.00 0.01 -0.08 -0.08 -0.06 25 6 0.01 0.01 0.01 -0.02 0.00 0.00 -0.05 -0.04 -0.03 26 6 0.00 0.00 0.00 0.00 0.04 0.01 0.01 0.03 -0.06 27 6 0.00 0.01 0.01 0.02 0.04 0.02 0.03 0.03 -0.04 28 6 0.01 0.00 0.02 0.03 0.01 0.05 0.05 -0.02 0.01 29 6 0.01 0.00 0.02 0.05 0.00 0.08 0.08 -0.05 0.04 30 6 0.02 0.01 0.02 0.06 0.02 0.07 0.10 -0.01 0.02 31 6 0.01 0.02 0.01 0.05 0.06 0.03 0.07 0.05 -0.03 32 6 0.01 0.02 0.00 0.03 0.07 0.01 0.04 0.07 -0.07 33 8 0.00 -0.01 0.02 0.01 -0.01 0.06 0.04 -0.05 0.02 34 6 0.13 -0.06 -0.04 0.15 -0.10 -0.03 -0.08 0.02 -0.03 35 6 0.10 -0.01 -0.08 0.12 -0.04 -0.08 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0.19 0.43 -0.01 -0.25 -0.07 -0.09 0.06 0.00 0.03 73 8 -0.43 -0.17 -0.06 0.16 0.32 0.08 0.02 -0.04 0.01 74 1 -0.04 -0.01 -0.01 0.01 0.00 -0.02 -0.06 0.00 -0.16 75 1 -0.01 0.02 0.02 0.01 0.01 0.02 0.00 0.06 -0.04 76 1 -0.03 -0.04 -0.02 0.00 0.01 -0.04 0.00 -0.01 -0.03 77 1 -0.05 -0.04 -0.03 0.00 0.00 -0.05 -0.07 -0.03 -0.15 78 1 0.01 0.01 0.04 0.01 0.02 0.03 0.07 0.08 0.05 79 1 0.01 -0.01 0.02 -0.01 0.01 0.00 0.15 0.10 0.17 80 1 -0.02 -0.02 -0.02 -0.02 0.01 -0.01 0.03 0.02 -0.04 81 1 0.02 0.00 0.02 0.00 0.02 0.03 0.03 0.02 -0.02 82 1 -0.01 -0.01 0.00 -0.02 0.00 -0.01 0.03 0.03 0.04 83 1 0.00 -0.02 -0.01 0.00 0.03 0.02 0.04 0.02 0.03 84 1 0.02 0.01 0.00 -0.01 0.02 0.02 -0.08 -0.08 -0.06 85 1 0.03 0.02 0.01 -0.02 0.00 0.01 -0.14 -0.13 -0.10 86 1 0.02 0.02 0.01 -0.03 -0.01 0.00 -0.07 -0.06 -0.05 87 1 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 0.06 -0.09 88 1 0.02 -0.01 0.03 0.06 -0.03 0.11 0.10 -0.09 0.09 89 1 0.02 0.00 0.03 0.08 0.01 0.09 0.12 -0.03 0.05 90 1 0.02 0.02 0.00 0.06 0.08 0.02 0.08 0.08 -0.05 91 1 0.01 0.02 -0.01 0.02 0.09 -0.02 0.03 0.12 -0.11 92 1 0.16 -0.05 -0.07 0.20 -0.10 -0.05 -0.10 0.02 -0.06 93 1 0.11 0.03 -0.14 0.13 0.01 -0.13 -0.08 -0.01 -0.09 94 1 0.07 -0.16 0.10 0.07 -0.21 0.09 -0.02 0.02 0.11 95 1 0.14 -0.14 0.05 0.17 -0.20 0.05 -0.07 0.03 0.04 96 1 0.02 0.05 -0.11 0.02 0.03 -0.11 -0.04 -0.02 -0.05 97 1 -0.05 -0.03 0.05 -0.07 -0.05 0.05 -0.04 -0.03 0.07 98 1 0.00 -0.01 -0.05 -0.01 -0.04 -0.06 0.00 0.01 -0.05 99 1 0.01 -0.01 -0.07 0.00 -0.03 -0.09 0.03 0.01 -0.04 100 1 0.05 -0.03 0.06 0.05 -0.03 -0.03 -0.13 0.00 -0.05 101 1 0.07 0.01 0.06 0.07 0.01 -0.05 -0.15 -0.04 -0.09 102 1 0.05 0.05 0.02 0.05 0.05 -0.03 -0.12 -0.08 -0.07 103 1 0.00 0.06 0.00 0.00 0.05 -0.01 -0.07 -0.09 -0.01 104 1 0.02 0.00 -0.06 0.02 -0.03 -0.07 0.02 0.03 -0.06 105 1 -0.08 -0.02 0.04 -0.12 -0.01 0.03 -0.06 -0.04 0.05 106 1 -0.05 -0.01 0.08 -0.07 0.02 0.08 -0.05 -0.05 0.09 107 1 0.01 0.02 0.05 0.01 0.04 0.05 0.00 -0.01 0.05 108 1 0.04 0.03 -0.03 0.05 0.02 -0.03 0.03 0.03 -0.03 109 1 -0.03 -0.01 -0.06 -0.07 -0.03 -0.09 -0.01 0.02 -0.06 110 1 -0.05 0.01 0.07 -0.07 0.00 0.09 -0.01 -0.05 0.02 111 1 -0.26 -0.07 -0.01 0.10 0.10 0.11 -0.04 -0.04 0.00 112 1 0.04 0.04 0.00 0.05 0.02 0.01 -0.01 -0.05 -0.02 113 1 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 -0.05 -0.02 19 20 21 A A A Frequencies -- 71.6698 75.8065 76.7466 Red. masses -- 5.2517 6.1882 4.8362 Frc consts -- 0.0159 0.0210 0.0168 IR Inten -- 0.4856 0.1782 0.4418 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.09 0.02 0.12 0.04 -0.01 -0.05 2 6 0.04 0.01 0.03 0.03 -0.04 0.01 0.02 -0.01 -0.01 3 6 0.02 0.01 0.01 -0.03 -0.05 -0.08 0.01 0.02 0.01 4 6 0.00 0.00 -0.05 -0.03 -0.02 -0.08 0.01 0.04 0.00 5 6 0.00 0.00 -0.08 0.04 0.03 0.01 0.02 0.05 -0.04 6 6 0.02 0.00 -0.06 0.10 0.06 0.12 0.04 0.02 -0.06 7 7 0.01 0.01 0.02 -0.08 -0.08 -0.14 -0.01 0.02 0.03 8 6 -0.01 0.01 -0.02 -0.09 -0.06 -0.15 -0.03 0.04 0.03 9 7 -0.01 0.00 -0.06 -0.07 -0.03 -0.13 -0.01 0.06 0.02 10 6 -0.02 0.01 -0.02 -0.08 -0.04 -0.10 -0.04 0.04 0.01 11 6 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-0.10 0.19 -0.11 30 6 -0.01 0.00 0.00 -0.03 0.05 -0.02 -0.09 0.17 -0.10 31 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 32 6 0.00 0.00 0.01 0.01 -0.03 0.02 0.08 -0.17 0.06 33 8 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.03 34 6 -0.01 0.00 0.10 0.01 -0.01 0.01 -0.02 0.01 -0.07 35 6 -0.03 0.02 -0.08 0.01 -0.01 0.00 -0.01 0.00 -0.06 36 6 -0.01 0.02 -0.10 0.01 -0.01 0.00 0.00 -0.01 0.01 37 6 0.01 0.01 0.05 0.00 -0.01 0.00 0.01 -0.02 0.07 38 6 0.03 0.00 0.22 0.01 -0.01 0.00 0.01 -0.02 0.07 39 6 0.02 -0.01 0.25 0.01 -0.01 0.01 -0.01 0.00 -0.01 40 7 -0.01 0.03 -0.22 0.00 0.00 -0.01 0.01 -0.02 0.02 41 6 0.01 0.02 -0.12 0.00 0.00 -0.01 0.02 -0.03 0.07 42 7 0.02 0.01 0.02 0.00 -0.01 0.00 0.02 -0.03 0.11 43 6 0.02 0.02 -0.10 0.00 0.00 0.00 0.02 -0.02 0.05 44 6 0.01 0.03 -0.03 -0.01 0.00 0.02 0.01 -0.03 0.04 45 6 0.00 0.00 0.05 -0.01 -0.01 0.03 0.01 -0.02 0.01 46 6 -0.01 -0.03 0.09 0.00 -0.01 0.01 0.02 0.00 -0.01 47 6 -0.01 -0.03 0.04 0.01 -0.01 -0.02 0.02 0.00 0.00 48 6 0.01 -0.02 -0.07 0.01 -0.01 -0.03 0.02 -0.01 0.03 49 7 -0.02 -0.06 0.06 0.01 -0.01 -0.03 0.03 0.02 -0.01 50 6 0.00 0.00 0.07 -0.01 -0.01 0.04 0.00 -0.02 0.00 51 7 0.00 0.00 0.10 -0.01 -0.01 0.06 0.00 -0.02 -0.01 52 6 -0.01 0.00 0.04 -0.01 -0.01 0.03 -0.01 -0.03 -0.01 53 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 54 7 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 55 6 -0.02 0.01 0.00 0.00 0.00 0.02 -0.01 -0.03 -0.01 56 6 -0.03 0.02 -0.09 -0.01 0.01 -0.03 -0.02 -0.03 0.00 57 6 -0.03 0.02 -0.12 -0.01 0.01 -0.06 -0.01 -0.04 0.00 58 6 -0.02 0.02 -0.08 -0.01 0.01 -0.05 -0.01 -0.04 0.00 59 6 -0.01 -0.06 0.06 0.02 0.00 -0.03 0.03 0.02 -0.01 60 6 -0.01 -0.04 0.05 0.01 0.00 -0.02 0.03 0.02 -0.01 61 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.03 0.00 0.01 62 6 0.03 0.04 -0.04 -0.02 0.00 0.01 0.02 -0.02 0.02 63 6 0.03 0.04 -0.05 -0.01 0.00 0.03 0.02 -0.02 0.03 64 6 0.01 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 0.01 65 6 -0.01 -0.04 0.04 0.02 0.01 0.00 0.03 0.01 0.00 66 8 0.01 -0.02 0.02 -0.01 0.00 -0.02 0.03 0.01 0.00 67 13 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 68 8 0.03 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 69 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.00 70 8 0.01 -0.01 0.02 0.01 0.01 0.01 -0.01 -0.02 -0.02 71 7 0.02 -0.04 0.02 0.00 0.01 0.01 -0.01 0.01 -0.02 72 8 0.03 -0.04 0.04 0.00 0.02 0.01 -0.01 0.02 -0.03 73 8 0.01 -0.06 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 74 1 0.05 0.01 0.01 0.14 0.04 0.20 0.05 -0.03 -0.08 75 1 0.05 0.02 0.08 0.03 -0.06 0.02 0.02 -0.03 -0.01 76 1 -0.01 -0.01 -0.11 0.04 0.07 0.01 0.02 0.07 -0.05 77 1 0.02 -0.01 -0.08 0.15 0.10 0.20 0.05 0.02 -0.09 78 1 0.02 0.02 0.07 -0.08 -0.09 -0.13 -0.02 0.01 0.05 79 1 -0.03 0.00 -0.04 0.00 0.02 0.03 -0.05 0.06 -0.03 80 1 -0.01 0.01 -0.01 0.11 0.06 0.19 0.01 0.01 -0.06 81 1 -0.01 0.01 0.00 -0.14 -0.09 -0.19 -0.02 0.00 0.06 82 1 -0.01 0.00 -0.02 0.05 0.12 0.14 0.01 0.01 -0.04 83 1 -0.03 0.02 0.01 0.01 -0.07 -0.07 -0.06 0.06 0.04 84 1 0.00 0.02 0.04 -0.14 -0.12 -0.21 -0.06 0.01 0.08 85 1 0.02 0.01 0.04 -0.16 -0.05 -0.17 -0.03 -0.04 0.06 86 1 0.01 0.00 0.01 -0.05 0.09 0.00 0.01 -0.04 0.00 87 1 0.00 0.01 0.00 0.02 -0.05 0.03 0.10 -0.21 0.09 88 1 0.00 0.01 -0.01 -0.04 0.07 -0.03 -0.16 0.33 -0.18 89 1 -0.01 0.00 0.00 -0.04 0.08 -0.03 -0.16 0.30 -0.17 90 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.02 -0.06 0.01 91 1 0.00 0.00 0.01 0.02 -0.05 0.03 0.14 -0.30 0.13 92 1 -0.02 0.00 0.13 0.02 -0.01 0.01 -0.03 0.02 -0.13 93 1 -0.05 0.03 -0.20 0.01 0.00 0.00 -0.02 0.00 -0.12 94 1 0.05 -0.01 0.32 0.00 -0.01 0.00 0.02 -0.02 0.11 95 1 0.03 -0.02 0.39 0.01 -0.02 0.01 -0.01 0.00 -0.02 96 1 -0.03 0.04 -0.31 0.00 0.00 -0.01 0.00 -0.01 -0.02 97 1 0.02 0.05 -0.05 -0.02 0.00 0.03 0.00 -0.04 0.05 98 1 -0.02 -0.05 0.16 0.00 -0.01 0.01 0.02 0.00 -0.04 99 1 0.00 -0.03 -0.11 0.02 -0.01 -0.05 0.03 0.00 0.04 100 1 -0.02 0.01 0.04 0.00 -0.01 0.05 -0.02 -0.02 -0.01 101 1 -0.03 0.03 -0.13 -0.01 0.01 -0.04 -0.02 -0.03 0.00 102 1 -0.04 0.03 -0.19 -0.02 0.02 -0.10 -0.01 -0.04 0.01 103 1 -0.02 0.02 -0.09 -0.02 0.02 -0.06 0.00 -0.04 0.00 104 1 -0.01 -0.05 0.06 0.02 0.00 -0.03 0.03 0.01 -0.01 105 1 0.04 0.07 -0.07 -0.03 -0.01 0.02 0.01 -0.03 0.04 106 1 0.04 0.08 -0.10 -0.02 0.00 0.04 0.01 -0.03 0.04 107 1 0.01 0.01 -0.02 0.02 0.01 0.03 0.02 -0.01 0.02 108 1 -0.02 -0.07 0.06 0.03 0.01 -0.01 0.04 0.02 -0.01 109 1 0.00 -0.04 0.05 -0.01 -0.01 -0.03 0.03 0.01 0.00 110 1 0.04 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 0.05 111 1 0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.02 0.01 112 1 -0.01 -0.04 -0.02 -0.02 -0.04 -0.02 -0.02 -0.01 0.00 113 1 0.02 0.00 -0.03 0.01 0.00 -0.03 -0.03 -0.02 0.00 22 23 24 A A A Frequencies -- 78.1659 92.5721 103.2197 Red. masses -- 5.5265 7.1263 7.1974 Frc consts -- 0.0199 0.0360 0.0452 IR Inten -- 0.1650 2.7458 1.4290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.03 0.03 0.02 -0.04 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.01 0.04 0.00 -0.02 0.00 0.01 3 6 0.00 0.00 0.02 0.01 0.01 -0.02 0.01 -0.01 0.02 4 6 0.00 0.01 0.04 0.01 -0.01 -0.01 0.01 -0.03 0.03 5 6 0.00 0.00 0.02 -0.01 -0.02 0.01 -0.02 -0.05 0.02 6 6 -0.01 -0.01 -0.01 -0.03 0.00 0.03 -0.04 -0.04 0.01 7 7 0.00 0.00 0.03 0.03 0.01 -0.03 0.03 -0.01 0.02 8 6 0.00 0.01 0.05 0.04 -0.01 -0.03 0.04 -0.03 0.02 9 7 0.01 0.01 0.06 0.03 -0.02 -0.02 0.03 -0.04 0.02 10 6 0.00 0.01 0.04 0.05 0.00 -0.02 0.02 -0.03 0.01 11 6 -0.01 0.00 0.01 0.03 -0.02 -0.02 0.03 -0.03 0.10 12 6 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.04 -0.04 0.08 13 6 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.10 -0.03 0.00 14 6 -0.01 -0.01 0.02 0.03 0.03 0.01 -0.10 -0.01 -0.08 15 6 0.00 0.00 0.04 0.05 0.02 0.00 -0.05 -0.02 -0.09 16 7 0.00 -0.01 0.02 0.00 0.05 -0.01 -0.12 0.05 -0.10 17 6 -0.03 -0.01 -0.02 -0.01 -0.04 -0.02 -0.04 -0.04 0.09 18 7 -0.03 -0.01 -0.01 -0.01 -0.04 -0.02 -0.02 -0.06 0.07 19 6 -0.02 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 -0.02 0.03 20 6 -0.02 -0.01 -0.01 0.00 -0.03 -0.02 -0.05 0.01 0.04 21 7 -0.03 -0.02 -0.02 -0.01 -0.04 -0.02 -0.07 -0.01 0.08 22 6 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.03 -0.02 -0.02 23 6 0.01 0.02 0.03 0.04 0.00 0.00 0.02 0.04 -0.05 24 6 0.01 0.01 0.02 0.04 0.01 0.00 -0.02 0.07 -0.04 25 6 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.06 0.06 0.00 26 6 0.02 -0.03 0.03 -0.01 0.03 0.00 -0.07 0.04 -0.09 27 6 0.03 -0.02 0.03 -0.02 0.02 -0.02 -0.03 0.05 -0.05 28 6 0.01 0.02 0.02 -0.02 0.02 -0.04 -0.06 0.08 -0.04 29 6 -0.01 0.07 0.01 -0.03 -0.02 -0.05 -0.02 0.08 0.00 30 6 0.00 0.08 0.01 -0.04 -0.05 -0.03 0.06 0.00 0.03 31 6 0.03 0.03 0.02 -0.05 -0.06 0.00 0.10 -0.05 0.02 32 6 0.04 -0.02 0.03 -0.04 -0.02 0.01 0.05 -0.02 -0.03 33 8 0.01 0.01 0.03 -0.01 0.05 -0.06 -0.10 0.12 -0.05 34 6 -0.01 -0.02 0.10 0.02 0.00 -0.11 -0.03 0.01 -0.01 35 6 0.00 -0.04 0.15 0.00 0.02 -0.08 -0.01 -0.01 -0.04 36 6 0.00 -0.01 0.03 -0.02 0.00 0.04 0.02 -0.02 -0.02 37 6 -0.01 0.02 -0.12 -0.03 -0.04 0.11 0.03 0.00 0.02 38 6 -0.03 0.04 -0.18 -0.01 -0.07 0.09 0.02 0.02 0.05 39 6 -0.03 0.02 -0.07 0.01 -0.05 -0.02 -0.01 0.02 0.03 40 7 0.01 -0.02 0.04 -0.04 0.01 0.07 0.03 -0.03 -0.02 41 6 0.01 0.00 -0.07 -0.06 -0.01 0.13 0.05 -0.02 0.00 42 7 -0.01 0.03 -0.17 -0.05 -0.05 0.16 0.05 -0.01 0.02 43 6 0.02 -0.01 -0.05 -0.06 0.00 0.11 0.05 -0.02 0.01 44 6 0.00 0.00 0.03 -0.06 0.00 0.10 0.02 -0.04 0.04 45 6 0.00 -0.02 0.08 -0.03 0.01 0.05 0.00 -0.04 0.05 46 6 0.02 -0.03 0.04 -0.01 0.01 -0.01 0.00 -0.02 0.05 47 6 0.04 -0.03 -0.05 -0.02 0.01 -0.01 0.04 0.00 0.03 48 6 0.04 -0.02 -0.10 -0.04 0.00 0.05 0.06 -0.01 0.00 49 7 0.05 -0.03 -0.08 0.00 0.02 -0.07 0.04 0.02 0.03 50 6 -0.01 -0.02 0.13 0.00 0.02 0.05 -0.01 -0.05 0.04 51 7 0.00 -0.03 0.18 0.02 0.00 0.13 0.00 -0.05 0.01 52 6 -0.01 -0.01 0.09 0.03 0.03 0.07 0.02 -0.04 -0.01 53 6 -0.01 0.01 0.01 0.01 0.07 -0.04 0.01 -0.02 0.03 54 7 -0.01 0.00 0.04 0.00 0.06 -0.04 -0.02 -0.03 0.05 55 6 -0.01 0.00 0.04 0.07 0.02 0.11 0.05 -0.03 -0.06 56 6 -0.02 0.03 -0.12 0.07 0.06 0.01 0.07 0.00 -0.05 57 6 -0.03 0.04 -0.19 0.05 0.10 -0.11 0.06 0.01 0.01 58 6 -0.02 0.03 -0.12 0.02 0.11 -0.12 0.03 0.01 0.05 59 6 0.06 -0.02 -0.07 0.00 0.03 -0.09 0.06 0.05 0.02 60 6 0.04 0.00 -0.04 -0.01 0.04 -0.08 0.06 0.04 0.01 61 6 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.09 0.02 0.03 62 6 -0.03 0.00 0.03 -0.07 -0.03 0.03 0.08 -0.02 0.04 63 6 0.00 0.01 0.07 -0.07 -0.04 0.07 0.07 -0.04 0.04 64 6 0.05 0.01 0.06 -0.02 0.01 0.02 0.05 -0.02 0.02 65 6 0.07 0.01 0.00 0.01 0.04 -0.05 0.05 0.03 0.01 66 8 -0.02 -0.01 -0.07 -0.05 0.02 -0.08 0.10 0.04 0.03 67 13 -0.01 0.01 0.02 0.01 0.04 -0.03 -0.09 0.05 -0.06 68 8 -0.01 0.00 -0.02 -0.03 0.01 -0.06 -0.13 -0.05 -0.15 69 8 0.01 -0.01 -0.03 -0.02 0.03 -0.01 -0.06 0.10 0.03 70 8 -0.01 0.01 0.00 0.07 0.02 0.06 -0.09 0.01 -0.07 71 7 -0.01 0.00 0.00 0.07 -0.09 0.04 -0.01 0.01 -0.06 72 8 0.00 0.00 0.01 0.06 -0.17 0.11 0.00 -0.01 -0.02 73 8 -0.02 -0.01 -0.01 0.08 -0.13 -0.04 0.05 0.04 -0.10 74 1 -0.02 -0.04 -0.06 -0.05 0.05 0.04 -0.06 -0.02 -0.01 75 1 -0.02 -0.03 -0.03 -0.01 0.06 -0.01 -0.01 0.02 0.00 76 1 0.00 0.01 0.03 -0.02 -0.05 0.01 -0.02 -0.07 0.03 77 1 -0.01 -0.02 -0.03 -0.05 0.00 0.05 -0.06 -0.06 0.00 78 1 0.00 0.00 0.02 0.04 0.03 -0.04 0.03 -0.01 -0.01 79 1 -0.02 0.00 0.01 0.02 -0.04 -0.04 0.10 -0.04 0.19 80 1 -0.03 -0.02 -0.03 0.00 0.01 0.01 -0.15 -0.03 -0.01 81 1 0.02 0.01 0.07 0.06 0.04 -0.01 -0.06 -0.01 -0.15 82 1 -0.02 -0.02 -0.02 0.00 -0.03 -0.02 -0.11 0.00 0.09 83 1 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.07 -0.05 -0.02 84 1 0.02 0.03 0.04 0.06 0.02 0.01 0.05 0.04 -0.09 85 1 0.02 0.02 0.03 0.06 0.03 0.02 -0.02 0.11 -0.07 86 1 0.00 -0.01 0.00 0.03 0.00 0.00 -0.10 0.10 0.01 87 1 0.04 -0.06 0.03 -0.01 0.02 0.02 -0.04 0.00 -0.11 88 1 -0.03 0.10 0.00 -0.02 -0.01 -0.08 -0.05 0.11 0.02 89 1 -0.01 0.12 -0.01 -0.05 -0.08 -0.04 0.10 -0.02 0.07 90 1 0.03 0.03 0.02 -0.06 -0.09 0.01 0.16 -0.12 0.05 91 1 0.06 -0.05 0.04 -0.05 -0.02 0.03 0.08 -0.06 -0.04 92 1 -0.01 -0.03 0.19 0.03 0.01 -0.21 -0.05 0.01 -0.03 93 1 0.01 -0.07 0.28 0.01 0.06 -0.15 -0.03 -0.03 -0.07 94 1 -0.04 0.07 -0.28 -0.01 -0.11 0.14 0.04 0.03 0.08 95 1 -0.04 0.04 -0.10 0.03 -0.07 -0.05 -0.02 0.03 0.06 96 1 0.03 -0.06 0.14 -0.04 0.05 0.02 0.03 -0.04 -0.04 97 1 -0.01 0.02 0.05 -0.07 -0.01 0.12 0.01 -0.04 0.06 98 1 0.02 -0.05 0.08 0.01 0.02 -0.05 -0.02 -0.02 0.06 99 1 0.06 -0.02 -0.16 -0.03 0.01 0.05 0.08 0.00 -0.04 100 1 0.00 -0.01 0.10 0.08 -0.01 0.20 0.06 -0.05 -0.10 101 1 -0.02 0.04 -0.18 0.09 0.06 0.02 0.09 0.01 -0.09 102 1 -0.04 0.07 -0.31 0.05 0.13 -0.18 0.07 0.04 0.02 103 1 -0.04 0.05 -0.16 -0.01 0.13 -0.17 0.02 0.03 0.09 104 1 0.08 -0.02 -0.08 0.00 0.03 -0.09 0.07 0.05 0.01 105 1 -0.07 0.00 0.04 -0.11 -0.06 0.07 0.10 -0.03 0.05 106 1 -0.02 0.01 0.12 -0.09 -0.07 0.13 0.07 -0.07 0.05 107 1 0.06 0.02 0.09 -0.01 0.00 0.05 0.04 -0.03 0.02 108 1 0.11 0.01 -0.01 0.04 0.07 -0.08 0.04 0.04 0.00 109 1 -0.01 -0.03 -0.09 -0.04 0.02 -0.11 0.09 0.05 0.05 110 1 -0.01 0.00 -0.07 -0.05 -0.01 -0.01 -0.05 0.01 -0.11 111 1 0.00 -0.03 -0.01 -0.05 0.03 -0.05 -0.06 -0.02 -0.14 112 1 0.02 -0.06 -0.03 -0.08 -0.04 -0.07 -0.07 0.13 0.03 113 1 0.02 0.01 -0.06 0.05 0.06 -0.06 -0.06 0.08 0.07 25 26 27 A A A Frequencies -- 109.4074 115.0555 127.0005 Red. masses -- 5.5849 5.9572 6.1516 Frc consts -- 0.0394 0.0465 0.0585 IR Inten -- 0.9225 0.3802 1.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.03 0.02 -0.06 -0.03 0.01 -0.04 0.00 2 6 0.01 -0.05 0.01 0.00 -0.06 0.02 0.00 -0.04 0.02 3 6 -0.01 -0.02 0.04 -0.01 -0.03 0.06 -0.01 -0.03 0.03 4 6 -0.01 0.01 0.03 -0.01 0.00 0.05 -0.01 -0.02 0.02 5 6 0.01 0.02 0.00 0.01 0.00 0.01 0.00 -0.02 0.01 6 6 0.03 -0.01 -0.04 0.02 -0.03 -0.03 0.01 -0.03 0.00 7 7 -0.04 -0.02 0.06 -0.03 -0.02 0.07 -0.02 -0.03 0.03 8 6 -0.05 0.01 0.05 -0.05 -0.01 0.06 -0.03 -0.02 0.02 9 7 -0.04 0.02 0.04 -0.03 0.01 0.06 -0.02 -0.01 0.02 10 6 -0.06 0.00 0.02 -0.06 -0.02 0.02 -0.03 -0.02 0.02 11 6 -0.04 0.02 0.00 -0.04 0.01 0.04 -0.03 -0.01 0.05 12 6 -0.01 0.01 -0.02 -0.03 -0.01 0.00 -0.04 -0.01 0.05 13 6 -0.01 -0.03 -0.04 -0.05 -0.04 -0.04 -0.04 -0.01 0.03 14 6 -0.02 -0.05 -0.02 -0.07 -0.06 -0.06 -0.04 0.00 0.00 15 6 -0.05 -0.04 0.00 -0.08 -0.05 -0.04 -0.05 -0.01 -0.01 16 7 0.00 -0.07 -0.01 -0.05 -0.06 -0.05 -0.03 0.00 0.00 17 6 0.01 0.04 -0.01 -0.01 0.02 0.02 -0.05 -0.02 0.05 18 7 0.01 0.04 0.00 -0.01 0.02 0.02 -0.05 -0.02 0.04 19 6 0.00 0.03 0.01 -0.01 0.02 0.02 -0.05 -0.01 0.02 20 6 0.01 0.02 0.00 -0.01 0.03 0.02 -0.06 0.01 0.02 21 7 0.02 0.03 -0.01 -0.01 0.03 0.02 -0.07 0.00 0.04 22 6 -0.02 0.02 0.02 -0.01 0.02 0.01 -0.02 0.01 0.00 23 6 -0.04 -0.01 0.01 -0.03 0.01 0.00 -0.01 0.04 -0.01 24 6 -0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.02 0.07 0.00 25 6 0.00 -0.01 0.00 -0.03 0.02 0.01 -0.05 0.05 0.01 26 6 0.00 -0.04 -0.03 -0.02 -0.04 -0.06 0.04 -0.05 0.03 27 6 0.02 -0.01 -0.02 0.01 -0.01 -0.04 0.07 -0.05 0.05 28 6 0.02 -0.04 0.02 0.00 -0.02 0.01 0.07 -0.04 0.04 29 6 0.05 -0.02 0.06 0.04 0.00 0.05 0.05 0.03 0.02 30 6 0.06 0.03 0.03 0.08 0.04 0.03 0.03 0.09 -0.02 31 6 0.05 0.08 -0.03 0.09 0.06 -0.03 0.04 0.07 -0.01 32 6 0.03 0.05 -0.05 0.06 0.03 -0.06 0.07 0.00 0.02 33 8 -0.01 -0.06 0.04 -0.03 -0.03 0.01 0.10 -0.08 0.05 34 6 -0.04 -0.01 0.02 0.05 0.04 -0.04 0.01 0.01 0.02 35 6 -0.02 -0.03 0.00 0.04 0.06 0.00 0.00 0.02 -0.02 36 6 0.01 -0.03 -0.02 0.01 0.05 0.04 -0.02 0.02 -0.02 37 6 0.02 0.00 -0.02 -0.01 0.02 0.04 -0.02 0.01 -0.01 38 6 0.01 0.02 0.00 0.01 0.00 0.01 -0.01 -0.01 0.02 39 6 -0.02 0.02 0.02 0.04 0.01 -0.03 0.00 -0.01 0.04 40 7 0.03 -0.04 -0.03 -0.01 0.06 0.06 -0.02 0.03 -0.03 41 6 0.05 -0.03 -0.04 -0.04 0.05 0.06 -0.03 0.02 -0.01 42 7 0.04 -0.01 -0.03 -0.03 0.03 0.05 -0.03 0.01 -0.01 43 6 0.04 -0.02 -0.03 -0.03 0.04 0.02 -0.03 0.02 0.02 44 6 0.01 -0.04 -0.06 0.00 0.05 0.01 -0.02 0.02 0.02 45 6 -0.04 -0.04 -0.03 0.05 0.06 -0.05 0.00 0.02 0.01 46 6 -0.07 -0.01 0.04 0.08 0.04 -0.11 -0.01 0.02 0.02 47 6 -0.04 0.03 0.05 0.04 0.01 -0.07 -0.03 0.01 0.03 48 6 0.01 0.01 0.02 -0.01 0.02 -0.01 -0.04 0.01 0.04 49 7 -0.05 0.08 0.06 0.04 -0.05 -0.06 -0.03 0.01 0.01 50 6 -0.03 -0.03 -0.04 0.04 0.05 -0.05 0.02 0.03 -0.01 51 7 0.01 -0.06 0.01 0.03 0.05 0.01 0.02 0.04 -0.05 52 6 0.05 -0.02 0.00 0.03 0.04 0.00 0.01 0.03 -0.02 53 6 0.02 0.03 -0.08 0.03 0.04 -0.07 0.02 0.01 0.03 54 7 -0.03 0.03 -0.09 0.04 0.05 -0.09 0.02 0.01 0.03 55 6 0.12 -0.04 0.10 0.02 0.03 0.09 0.01 0.03 -0.03 56 6 0.14 0.01 0.09 0.01 0.02 0.07 0.01 0.02 0.01 57 6 0.10 0.07 -0.03 0.01 0.02 -0.03 0.01 0.00 0.05 58 6 0.04 0.09 -0.11 0.02 0.03 -0.10 0.02 0.00 0.05 59 6 -0.04 0.14 -0.01 0.02 -0.14 0.04 -0.04 0.02 -0.03 60 6 -0.03 0.11 -0.03 0.01 -0.13 0.06 -0.04 0.03 -0.04 61 6 0.02 0.07 0.00 -0.02 -0.08 0.03 -0.05 0.02 -0.03 62 6 0.01 -0.04 0.02 0.00 0.05 -0.04 -0.06 -0.01 -0.01 63 6 -0.04 -0.11 0.02 0.05 0.12 -0.06 -0.06 -0.02 0.00 64 6 -0.08 -0.04 -0.03 0.07 0.04 0.01 -0.06 0.00 -0.02 65 6 -0.08 0.07 -0.05 0.05 -0.09 0.07 -0.05 0.02 -0.04 66 8 0.06 0.12 0.00 -0.06 -0.14 0.04 -0.04 0.03 -0.04 67 13 -0.02 -0.03 0.01 -0.02 -0.01 -0.01 0.04 -0.01 -0.01 68 8 0.04 0.00 0.03 -0.04 0.00 -0.03 -0.02 -0.06 -0.08 69 8 -0.10 -0.08 -0.01 -0.09 -0.06 -0.01 0.33 0.05 -0.15 70 8 0.00 0.00 0.02 0.01 0.00 0.00 0.03 -0.01 -0.06 71 7 0.00 -0.01 0.02 0.02 -0.02 0.00 0.05 -0.05 -0.06 72 8 0.01 -0.02 0.02 0.02 -0.03 0.02 0.07 -0.06 -0.03 73 8 0.00 -0.02 0.01 0.02 -0.03 -0.02 0.06 -0.06 -0.10 74 1 0.05 -0.07 -0.06 0.02 -0.09 -0.07 0.01 -0.05 -0.01 75 1 0.01 -0.08 0.02 0.00 -0.09 0.02 0.00 -0.05 0.02 76 1 0.01 0.05 -0.01 0.01 0.03 0.01 0.00 -0.01 0.01 77 1 0.05 -0.01 -0.07 0.03 -0.03 -0.07 0.01 -0.03 -0.01 78 1 -0.05 -0.03 0.06 -0.05 -0.05 0.05 -0.03 -0.04 0.03 79 1 -0.04 0.05 0.01 -0.01 0.03 0.08 -0.01 -0.02 0.07 80 1 0.02 -0.03 -0.05 -0.04 -0.04 -0.05 -0.06 -0.01 0.04 81 1 -0.07 -0.06 0.01 -0.10 -0.07 -0.05 -0.06 -0.02 -0.03 82 1 0.02 0.02 -0.01 -0.03 0.02 0.02 -0.08 0.01 0.05 83 1 -0.03 0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 84 1 -0.06 -0.02 0.01 -0.04 0.00 -0.01 0.02 0.06 -0.02 85 1 -0.05 -0.05 0.00 -0.05 0.00 -0.02 -0.01 0.09 0.00 86 1 0.00 -0.02 0.00 -0.04 0.02 0.00 -0.07 0.07 0.02 87 1 0.00 -0.03 -0.05 0.00 -0.05 -0.09 0.08 -0.10 0.02 88 1 0.05 -0.05 0.11 0.03 0.00 0.10 0.04 0.04 0.03 89 1 0.08 0.04 0.05 0.11 0.06 0.05 0.01 0.16 -0.04 90 1 0.06 0.13 -0.06 0.11 0.09 -0.05 0.02 0.12 -0.03 91 1 0.03 0.07 -0.10 0.07 0.04 -0.11 0.08 -0.02 0.01 92 1 -0.06 -0.01 0.03 0.07 0.05 -0.08 0.02 0.00 0.03 93 1 -0.04 -0.06 0.00 0.05 0.09 -0.01 0.00 0.03 -0.03 94 1 0.02 0.05 0.00 -0.01 -0.03 0.02 -0.01 -0.01 0.03 95 1 -0.04 0.04 0.03 0.05 -0.01 -0.06 0.01 -0.02 0.06 96 1 0.03 -0.06 -0.03 -0.01 0.09 0.04 -0.02 0.04 -0.02 97 1 0.04 -0.06 -0.11 -0.03 0.06 0.06 -0.01 0.03 0.01 98 1 -0.12 0.00 0.06 0.13 0.04 -0.16 0.00 0.02 0.01 99 1 0.03 0.03 0.03 -0.05 0.00 0.02 -0.04 0.01 0.04 100 1 0.15 -0.09 0.18 0.02 0.02 0.16 0.00 0.04 -0.07 101 1 0.19 0.00 0.17 0.01 0.01 0.14 0.00 0.02 0.01 102 1 0.12 0.11 -0.04 0.00 0.01 -0.04 0.01 0.00 0.07 103 1 0.01 0.13 -0.15 0.01 0.03 -0.13 0.02 0.00 0.03 104 1 -0.05 0.17 -0.04 0.02 -0.19 0.08 -0.05 0.04 -0.04 105 1 0.05 -0.09 0.06 -0.02 0.11 -0.09 -0.06 -0.02 0.01 106 1 -0.04 -0.20 0.05 0.07 0.24 -0.13 -0.07 -0.05 0.03 107 1 -0.12 -0.09 -0.03 0.10 0.09 0.00 -0.06 -0.01 -0.01 108 1 -0.12 0.11 -0.08 0.07 -0.14 0.11 -0.05 0.03 -0.05 109 1 0.03 0.14 0.04 -0.03 -0.14 0.00 -0.05 0.02 -0.03 110 1 0.04 0.01 0.01 -0.03 0.00 -0.02 0.01 -0.05 -0.08 111 1 0.03 -0.01 0.03 -0.04 -0.01 -0.02 -0.01 -0.07 -0.08 112 1 -0.16 -0.10 -0.06 -0.15 -0.07 -0.06 0.56 0.00 0.01 113 1 -0.08 -0.06 -0.05 -0.06 -0.04 -0.04 0.27 0.04 -0.13 28 29 30 A A A Frequencies -- 133.4290 146.0134 151.8998 Red. masses -- 6.3473 7.0068 6.2758 Frc consts -- 0.0666 0.0880 0.0853 IR Inten -- 0.7243 2.2858 1.3882 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.04 0.05 -0.11 0.00 -0.01 0.00 -0.01 2 6 0.01 -0.04 0.02 0.00 -0.12 0.05 0.00 0.01 0.00 3 6 -0.01 -0.01 0.05 -0.05 -0.07 0.07 0.00 0.01 0.01 4 6 -0.01 0.01 0.05 -0.05 -0.02 0.06 0.01 0.01 0.01 5 6 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.02 -0.02 -0.04 0.05 -0.05 -0.02 -0.01 0.00 -0.01 7 7 -0.03 -0.01 0.06 -0.09 -0.07 0.08 0.01 0.01 0.01 8 6 -0.04 0.00 0.04 -0.11 -0.03 0.06 0.00 0.00 0.00 9 7 -0.03 0.02 0.05 -0.09 -0.01 0.06 0.01 0.00 0.01 10 6 -0.04 -0.02 -0.02 -0.09 -0.03 0.03 0.00 -0.01 -0.02 11 6 -0.02 0.01 -0.05 -0.09 -0.01 -0.06 0.00 0.00 -0.03 12 6 0.01 0.00 -0.08 -0.02 0.00 -0.04 0.00 -0.01 -0.03 13 6 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-0.02 0.09 -0.05 50 6 0.02 0.03 0.09 0.01 0.00 0.02 -0.07 -0.05 0.06 51 7 0.03 0.03 0.02 -0.01 0.00 0.04 -0.03 -0.06 0.06 52 6 0.03 0.04 0.00 -0.02 -0.01 0.04 0.00 -0.04 0.07 53 6 0.03 0.03 0.09 -0.01 -0.02 0.04 -0.03 0.00 0.10 54 7 0.02 0.02 0.11 0.01 -0.01 0.02 -0.06 -0.02 0.09 55 6 0.05 0.06 -0.10 -0.06 0.00 -0.01 0.06 -0.03 -0.01 56 6 0.06 0.07 -0.05 -0.07 -0.02 -0.06 0.09 0.04 -0.08 57 6 0.07 0.06 0.10 -0.06 -0.04 -0.03 0.06 0.08 -0.03 58 6 0.05 0.04 0.16 -0.02 -0.05 0.02 0.00 0.07 0.07 59 6 0.02 -0.01 -0.05 0.00 -0.01 -0.02 -0.06 0.00 0.02 60 6 0.02 0.01 -0.05 0.00 0.00 -0.02 -0.09 -0.06 0.05 61 6 -0.01 0.01 -0.04 -0.02 0.00 -0.02 -0.07 -0.03 0.03 62 6 -0.03 -0.01 0.02 -0.03 -0.01 0.00 -0.04 0.05 -0.08 63 6 -0.02 -0.01 0.05 -0.02 -0.01 0.01 -0.04 0.06 -0.12 64 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.09 -0.03 -0.03 65 6 0.04 0.02 -0.03 0.01 0.01 -0.02 -0.11 -0.09 0.05 66 8 -0.02 0.01 -0.07 -0.02 0.00 -0.04 -0.09 -0.08 0.08 67 13 0.00 -0.01 0.00 0.04 0.05 -0.04 -0.04 0.00 0.01 68 8 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0.04 -0.03 0.00 0.04 -0.04 -0.01 87 1 -0.03 -0.07 -0.05 -0.01 0.14 -0.03 -0.01 -0.03 0.02 88 1 -0.02 -0.10 -0.03 0.06 -0.01 -0.01 -0.02 -0.02 -0.01 89 1 -0.03 -0.07 -0.03 0.10 -0.21 0.08 -0.04 0.00 -0.01 90 1 -0.06 0.00 -0.08 0.04 -0.11 0.09 -0.04 -0.01 -0.01 91 1 -0.07 -0.01 -0.07 -0.03 0.13 0.02 -0.03 -0.02 0.01 92 1 0.08 0.01 0.10 -0.04 0.00 -0.13 -0.10 0.07 -0.15 93 1 0.04 0.08 0.02 -0.02 -0.03 -0.04 -0.02 -0.05 0.01 94 1 -0.02 -0.02 -0.02 0.01 -0.01 0.05 0.08 0.13 0.03 95 1 0.05 -0.04 0.08 -0.03 0.01 -0.07 -0.05 0.15 -0.14 96 1 -0.03 0.09 -0.01 0.01 -0.04 0.02 0.09 -0.06 0.02 97 1 -0.04 0.08 0.11 0.06 0.00 -0.11 -0.01 -0.08 -0.01 98 1 0.03 -0.02 0.13 -0.01 -0.02 0.04 -0.10 0.04 -0.03 99 1 -0.03 -0.02 -0.04 -0.01 -0.02 0.06 0.11 0.08 -0.12 100 1 0.05 0.06 -0.21 -0.07 0.03 -0.03 0.09 -0.07 -0.06 101 1 0.07 0.08 -0.12 -0.10 -0.01 -0.11 0.13 0.05 -0.16 102 1 0.08 0.06 0.16 -0.07 -0.05 -0.05 0.08 0.14 -0.08 103 1 0.06 0.05 0.24 -0.01 -0.06 0.03 -0.03 0.11 0.07 104 1 0.02 0.00 -0.06 -0.01 0.00 -0.02 -0.08 -0.01 0.03 105 1 -0.06 -0.03 0.04 -0.04 -0.01 0.01 0.00 0.10 -0.13 106 1 -0.04 -0.03 0.10 -0.03 -0.01 0.03 -0.01 0.14 -0.21 107 1 0.03 0.01 0.05 0.00 0.01 0.01 -0.09 -0.03 -0.03 108 1 0.07 0.03 -0.05 0.02 0.01 -0.02 -0.15 -0.12 0.10 109 1 -0.01 -0.02 -0.08 -0.02 -0.01 -0.04 -0.08 -0.04 0.04 110 1 -0.05 -0.02 -0.03 0.10 0.03 -0.03 0.03 0.02 0.02 111 1 -0.04 -0.02 -0.02 0.11 0.06 -0.06 -0.02 -0.02 -0.01 112 1 -0.03 0.08 0.10 0.11 0.15 0.05 0.23 0.03 0.07 113 1 0.01 -0.02 0.18 -0.09 0.05 0.03 0.12 0.05 0.02 31 32 33 A A A Frequencies -- 159.9447 169.0829 179.1284 Red. masses -- 6.6153 6.2064 6.4937 Frc consts -- 0.0997 0.1045 0.1228 IR Inten -- 1.8818 0.6026 1.0851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.03 -0.01 -0.05 0.02 0.01 0.01 2 6 0.00 -0.03 0.02 0.00 0.02 0.01 0.00 -0.01 -0.01 3 6 -0.01 -0.01 0.03 0.03 0.03 0.05 -0.02 0.00 -0.02 4 6 -0.01 0.00 0.02 0.03 0.02 0.06 -0.02 0.01 -0.02 5 6 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.03 -0.01 6 6 0.01 -0.02 -0.01 -0.03 -0.02 -0.03 0.02 0.02 0.00 7 7 -0.02 -0.01 0.02 0.04 0.02 0.03 -0.03 0.00 0.00 8 6 -0.02 -0.01 0.01 0.03 0.00 -0.01 -0.02 0.01 0.01 9 7 -0.02 0.00 0.02 0.03 0.01 0.03 -0.03 0.01 -0.01 10 6 -0.02 -0.01 -0.01 -0.02 -0.03 -0.08 0.00 0.02 0.03 11 6 -0.04 -0.01 -0.07 -0.01 -0.03 -0.02 0.04 0.04 0.09 12 6 0.00 -0.01 -0.06 -0.03 -0.03 -0.03 0.04 0.03 0.06 13 6 0.02 -0.01 -0.01 -0.06 -0.03 -0.07 0.03 0.01 0.03 14 6 0.02 -0.01 0.03 -0.07 -0.02 -0.10 0.01 -0.02 -0.02 15 6 0.02 0.00 0.05 -0.07 -0.04 -0.14 -0.03 -0.02 -0.03 16 7 0.00 0.03 0.03 -0.04 0.00 -0.06 0.02 -0.05 -0.03 17 6 0.04 0.02 -0.05 -0.01 -0.01 0.02 -0.01 -0.01 0.03 18 7 0.05 0.04 -0.03 0.01 0.00 0.03 -0.04 -0.03 0.01 19 6 0.07 0.04 -0.01 0.02 0.01 0.03 -0.07 -0.05 -0.02 20 6 0.08 0.02 -0.01 0.01 0.02 0.03 -0.08 -0.04 -0.02 21 7 0.08 0.02 -0.03 0.01 0.01 0.03 -0.06 -0.03 0.01 22 6 0.02 0.01 0.00 0.02 0.00 0.00 -0.03 -0.02 -0.01 23 6 -0.02 -0.05 0.00 -0.01 -0.01 -0.03 0.03 0.05 0.02 24 6 0.00 -0.08 -0.01 -0.02 0.00 -0.03 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0.02 0.09 0.01 0.02 0.00 0.05 0.03 0.06 62 6 0.15 0.00 0.04 0.01 -0.02 0.02 0.07 0.00 0.01 63 6 0.12 -0.01 -0.01 0.00 -0.03 0.02 0.04 -0.02 -0.03 64 6 0.05 -0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 65 6 0.02 0.02 0.06 0.00 0.04 -0.02 -0.04 0.03 0.03 66 8 0.15 0.04 0.14 0.03 0.05 -0.01 0.08 0.05 0.11 67 13 -0.06 0.04 0.00 -0.01 -0.01 0.05 0.07 -0.02 -0.01 68 8 -0.15 -0.03 -0.04 0.12 0.12 0.15 0.11 0.03 0.01 69 8 0.12 0.08 -0.11 0.21 0.03 0.00 -0.04 -0.02 0.16 70 8 -0.03 0.07 0.04 -0.02 -0.06 0.10 0.05 -0.04 -0.06 71 7 -0.01 0.00 0.04 -0.03 -0.01 0.12 0.03 -0.01 -0.06 72 8 0.00 -0.04 0.09 -0.03 0.03 0.08 0.02 0.01 -0.09 73 8 0.01 -0.02 -0.02 -0.04 0.01 0.16 0.02 0.00 -0.02 74 1 0.01 -0.04 -0.02 -0.06 -0.02 -0.10 0.04 0.01 0.02 75 1 0.00 -0.04 0.02 0.00 0.04 -0.01 0.00 -0.02 0.00 76 1 0.00 0.01 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 77 1 0.01 -0.02 -0.03 -0.06 -0.04 -0.08 0.04 0.04 0.02 78 1 -0.02 -0.02 0.04 0.02 0.00 -0.03 -0.03 0.00 0.00 79 1 -0.07 -0.01 -0.12 0.04 -0.02 0.05 0.07 0.06 0.13 80 1 0.04 -0.01 -0.01 -0.07 -0.02 -0.05 0.04 0.01 0.02 81 1 0.05 0.01 0.10 -0.08 -0.04 -0.18 -0.07 -0.06 -0.08 82 1 0.08 -0.01 -0.06 -0.02 -0.01 0.03 -0.04 0.02 0.03 83 1 -0.01 0.03 0.01 0.03 -0.01 0.00 -0.01 -0.02 -0.01 84 1 -0.07 -0.09 -0.01 -0.02 -0.02 -0.05 0.09 0.09 0.05 85 1 -0.03 -0.12 -0.02 -0.05 -0.01 -0.05 0.08 0.11 0.05 86 1 0.08 -0.06 -0.02 -0.03 0.03 0.01 -0.05 0.02 0.01 87 1 0.03 -0.04 0.07 -0.09 0.11 -0.12 0.03 -0.07 -0.03 88 1 0.00 -0.02 0.02 -0.08 0.12 -0.06 0.05 -0.09 -0.01 89 1 -0.03 -0.02 0.02 0.02 -0.01 0.00 0.02 0.00 -0.05 90 1 -0.04 0.01 0.03 0.11 -0.17 0.03 -0.03 0.10 -0.10 91 1 -0.03 0.02 0.04 0.03 -0.08 -0.04 0.01 0.02 -0.07 92 1 0.03 -0.08 0.07 0.05 0.00 -0.03 0.03 -0.05 -0.07 93 1 -0.01 -0.02 -0.01 0.03 0.03 0.02 0.00 0.01 0.01 94 1 -0.06 -0.11 -0.03 -0.02 -0.05 -0.02 -0.06 -0.12 -0.01 95 1 0.00 -0.12 0.05 0.02 -0.04 -0.05 0.00 -0.10 -0.07 96 1 -0.07 -0.01 -0.02 -0.03 0.03 0.00 -0.07 0.00 0.00 97 1 -0.11 -0.03 0.12 0.04 0.03 -0.14 -0.04 0.02 -0.04 98 1 0.03 0.03 -0.21 0.02 -0.02 -0.03 0.02 0.02 -0.13 99 1 0.00 0.01 -0.09 -0.07 -0.03 0.08 -0.04 0.01 -0.06 100 1 -0.01 0.00 0.04 -0.01 0.01 0.07 0.00 0.05 -0.05 101 1 0.00 0.01 0.05 -0.05 -0.02 -0.08 -0.01 0.09 -0.28 102 1 -0.02 0.04 -0.03 -0.03 -0.04 -0.15 0.00 0.08 -0.11 103 1 -0.04 0.04 -0.07 0.02 -0.06 -0.06 0.01 0.04 0.17 104 1 0.09 0.01 0.09 0.00 0.02 0.00 0.04 0.04 0.04 105 1 0.19 -0.01 0.03 0.01 -0.04 0.04 0.12 -0.01 0.01 106 1 0.14 -0.03 -0.05 -0.01 -0.06 0.04 0.06 -0.04 -0.06 107 1 0.02 -0.02 -0.04 -0.01 0.01 -0.03 -0.05 -0.03 -0.05 108 1 -0.02 0.03 0.07 -0.01 0.05 -0.04 -0.09 0.04 0.03 109 1 0.14 0.11 0.17 0.02 0.04 0.02 0.07 0.11 0.13 110 1 -0.14 -0.01 -0.04 0.03 0.06 0.11 0.02 -0.04 0.00 111 1 -0.10 -0.01 -0.03 0.07 0.10 0.14 0.06 0.02 0.00 112 1 0.26 -0.01 -0.02 0.40 -0.07 0.12 -0.18 0.10 0.08 113 1 0.13 0.10 -0.13 0.20 0.04 -0.01 -0.04 -0.06 0.23 34 35 36 A A A Frequencies -- 186.7231 187.8824 191.4174 Red. masses -- 6.6974 5.7753 6.0969 Frc consts -- 0.1376 0.1201 0.1316 IR Inten -- 9.9597 1.0117 3.2070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.06 0.02 0.02 0.13 0.08 0.00 0.02 2 6 0.00 0.03 0.01 -0.01 -0.03 -0.04 -0.01 -0.05 -0.01 3 6 0.02 0.05 0.06 -0.02 -0.08 -0.15 -0.10 -0.01 -0.04 4 6 0.02 0.05 0.05 -0.02 -0.10 -0.14 -0.10 0.04 -0.05 5 6 0.01 0.04 0.02 -0.02 -0.08 -0.05 -0.01 0.10 -0.06 6 6 -0.01 0.02 -0.05 0.01 -0.01 0.12 0.08 0.07 0.00 7 7 0.01 0.04 0.03 0.02 -0.06 -0.09 -0.12 0.01 0.01 8 6 -0.01 0.01 -0.02 0.05 -0.02 0.03 -0.11 0.04 0.04 9 7 0.00 0.03 0.02 0.02 -0.07 -0.05 -0.12 0.05 -0.01 10 6 -0.03 -0.02 -0.08 0.09 0.05 0.16 -0.01 0.05 0.10 11 6 -0.01 -0.01 -0.02 0.07 0.05 0.13 0.09 0.11 0.18 12 6 0.01 0.00 0.02 -0.03 0.00 -0.03 0.12 0.07 0.10 13 6 0.02 0.01 0.03 -0.10 -0.07 -0.17 0.10 0.02 0.06 14 6 -0.02 -0.01 -0.04 -0.01 -0.02 -0.01 0.03 -0.04 0.02 15 6 -0.06 -0.04 -0.12 0.10 0.05 0.18 -0.03 -0.03 0.02 16 7 0.00 -0.01 -0.01 -0.01 -0.04 -0.03 0.01 -0.05 -0.02 17 6 0.00 -0.02 0.04 -0.02 0.04 -0.04 0.06 0.00 0.00 18 7 0.00 -0.04 0.02 -0.02 0.06 -0.02 0.00 -0.06 -0.05 19 6 -0.01 -0.04 0.01 0.00 0.08 0.01 -0.06 -0.11 -0.09 20 6 -0.02 -0.03 0.01 0.01 0.07 0.00 -0.05 -0.12 -0.09 21 7 -0.02 -0.03 0.02 0.01 0.07 -0.02 -0.01 -0.08 -0.06 22 6 0.02 -0.04 -0.01 -0.04 0.08 0.03 0.00 -0.07 -0.04 23 6 0.03 0.00 -0.02 -0.07 0.02 0.03 0.11 0.01 0.05 24 6 0.02 0.02 -0.01 -0.07 -0.01 0.01 0.12 0.00 0.05 25 6 -0.01 0.00 0.00 -0.01 0.02 0.00 0.02 -0.09 -0.04 26 6 0.05 -0.08 0.02 -0.02 -0.04 -0.03 -0.03 0.02 -0.06 27 6 0.04 -0.09 0.02 -0.02 -0.04 -0.03 -0.04 0.05 -0.07 28 6 0.03 -0.08 0.02 -0.03 -0.03 0.00 -0.05 0.05 -0.05 29 6 0.04 -0.09 0.02 0.00 -0.01 0.02 -0.02 0.04 -0.03 30 6 -0.01 0.01 -0.03 0.02 0.02 0.01 0.04 -0.03 0.00 31 6 -0.04 0.07 -0.06 0.03 0.02 -0.03 0.06 -0.05 -0.01 32 6 0.00 -0.01 -0.02 0.01 -0.01 -0.05 0.01 0.01 -0.06 33 8 0.00 -0.04 0.00 -0.05 -0.03 0.00 -0.06 0.04 -0.04 34 6 -0.04 -0.04 -0.04 0.00 0.00 -0.02 0.01 0.02 0.01 35 6 -0.02 -0.07 0.01 0.00 0.00 0.01 0.01 0.02 0.00 36 6 0.01 -0.07 0.04 -0.01 0.00 0.03 0.01 0.02 -0.01 37 6 0.02 -0.05 0.04 -0.01 -0.01 0.03 0.01 0.02 -0.01 38 6 0.01 -0.03 0.02 -0.01 -0.02 0.01 0.01 0.02 -0.01 39 6 -0.03 -0.02 -0.03 0.00 -0.01 -0.02 0.01 0.02 0.01 40 7 0.02 -0.07 0.02 -0.01 0.00 0.02 0.01 0.02 -0.01 41 6 0.03 -0.05 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 42 7 0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 0.02 0.00 43 6 0.02 -0.03 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.01 44 6 -0.01 -0.02 0.02 0.00 0.01 -0.03 -0.01 -0.01 0.03 45 6 -0.06 -0.02 0.09 -0.01 0.00 0.02 -0.01 -0.01 0.03 46 6 -0.06 -0.04 0.14 -0.02 -0.02 0.04 -0.01 -0.01 0.04 47 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 48 6 0.03 -0.01 -0.08 0.00 -0.01 -0.02 0.01 0.00 0.00 49 7 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.01 0.00 0.00 50 6 -0.07 0.01 0.02 -0.02 0.00 0.01 -0.02 -0.02 0.00 51 7 -0.07 0.03 -0.05 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 52 6 -0.06 0.06 -0.09 -0.01 0.01 -0.02 -0.01 -0.02 -0.04 53 6 -0.07 0.07 -0.05 -0.01 0.02 -0.01 -0.01 -0.01 -0.03 54 7 -0.08 0.06 -0.01 -0.03 0.02 0.00 -0.02 -0.02 -0.01 55 6 -0.05 0.06 -0.07 0.01 0.01 -0.02 0.01 -0.02 -0.01 56 6 -0.03 0.05 0.07 0.01 0.02 0.01 0.02 -0.02 0.03 57 6 -0.04 0.06 0.12 0.01 0.03 0.03 0.02 0.00 0.02 58 6 -0.06 0.07 0.03 -0.01 0.03 0.01 0.00 0.00 -0.02 59 6 0.04 -0.03 -0.02 0.02 -0.02 0.00 0.01 -0.01 -0.01 60 6 0.05 -0.03 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.01 61 6 0.04 -0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 -0.01 62 6 0.03 0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 63 6 0.05 0.02 0.03 0.03 0.00 0.02 0.01 0.01 0.00 64 6 0.07 0.00 0.04 0.04 0.01 0.01 0.01 0.00 0.01 65 6 0.08 -0.02 0.02 0.04 0.00 0.00 0.01 -0.01 0.00 66 8 0.02 -0.05 -0.01 0.02 0.00 -0.01 0.00 -0.02 -0.01 67 13 -0.04 0.08 -0.03 -0.04 0.01 0.00 -0.04 -0.01 0.00 68 8 0.18 0.21 0.05 0.11 0.10 0.04 -0.06 0.00 0.03 69 8 -0.01 0.07 -0.08 0.05 0.02 -0.04 0.10 0.01 -0.07 70 8 -0.06 0.04 0.02 -0.09 -0.05 -0.01 -0.01 0.01 0.05 71 7 -0.01 -0.01 0.02 -0.01 -0.02 0.01 -0.02 0.00 0.05 72 8 0.02 -0.04 0.09 0.02 -0.02 0.04 -0.02 0.00 0.06 73 8 0.01 -0.03 -0.04 0.01 -0.01 -0.01 -0.01 0.00 0.05 74 1 -0.03 -0.01 -0.12 0.04 0.08 0.27 0.15 -0.01 0.06 75 1 0.00 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.13 0.03 76 1 0.01 0.04 0.01 -0.02 -0.10 -0.03 -0.01 0.18 -0.08 77 1 -0.03 0.00 -0.11 0.04 0.03 0.25 0.15 0.12 0.03 78 1 -0.01 0.01 -0.03 0.05 0.00 0.01 -0.12 0.01 0.04 79 1 0.01 -0.01 0.00 0.10 0.06 0.18 0.10 0.16 0.22 80 1 0.04 0.03 0.09 -0.19 -0.12 -0.33 0.11 0.00 0.02 81 1 -0.09 -0.06 -0.17 0.14 0.08 0.25 -0.11 -0.11 -0.05 82 1 -0.02 -0.01 0.04 -0.01 0.03 -0.04 0.06 0.02 -0.01 83 1 0.03 -0.05 -0.02 -0.05 0.10 0.04 0.00 -0.05 -0.03 84 1 0.06 0.02 -0.02 -0.10 0.00 0.03 0.19 0.08 0.12 85 1 0.04 0.05 -0.01 -0.10 -0.06 0.00 0.21 0.07 0.11 86 1 -0.02 0.02 0.01 -0.01 -0.01 -0.01 0.04 -0.09 -0.03 87 1 0.07 -0.12 0.05 -0.02 -0.05 -0.02 -0.04 0.03 -0.06 88 1 0.05 -0.12 0.03 -0.01 -0.01 0.05 -0.04 0.06 -0.01 89 1 -0.03 0.04 -0.04 0.04 0.03 0.02 0.08 -0.06 0.04 90 1 -0.09 0.17 -0.10 0.05 0.04 -0.04 0.11 -0.11 0.01 91 1 -0.02 0.01 -0.03 0.02 -0.02 -0.08 0.02 0.00 -0.08 92 1 -0.06 -0.03 -0.08 0.01 0.00 -0.05 0.01 0.02 0.03 93 1 -0.03 -0.08 0.00 0.01 0.01 0.00 0.01 0.02 0.01 94 1 0.02 -0.01 0.02 -0.01 -0.03 0.01 0.01 0.03 -0.01 95 1 -0.04 0.00 -0.07 0.00 -0.01 -0.04 0.01 0.02 0.01 96 1 0.02 -0.08 -0.01 -0.01 0.00 0.00 0.01 0.02 0.00 97 1 0.01 -0.01 -0.01 0.01 0.02 -0.05 -0.02 -0.01 0.03 98 1 -0.09 -0.05 0.20 -0.03 -0.02 0.07 -0.02 0.00 0.04 99 1 0.08 -0.01 -0.16 -0.01 -0.01 -0.04 0.02 0.00 -0.03 100 1 -0.05 0.06 -0.11 0.01 0.01 -0.03 0.02 -0.04 -0.01 101 1 -0.01 0.04 0.13 0.02 0.02 0.02 0.04 -0.02 0.06 102 1 -0.02 0.05 0.23 0.02 0.03 0.05 0.02 0.00 0.04 103 1 -0.05 0.06 0.04 -0.01 0.03 0.01 -0.01 0.01 -0.03 104 1 0.06 -0.03 -0.02 0.02 -0.02 0.00 0.00 -0.01 -0.01 105 1 0.01 0.03 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 106 1 0.05 0.05 0.04 0.02 0.00 0.03 0.00 0.02 0.01 107 1 0.08 0.00 0.06 0.04 0.01 0.01 0.01 0.00 0.02 108 1 0.11 -0.04 0.03 0.05 0.00 0.00 0.02 -0.01 0.01 109 1 0.03 -0.06 -0.02 0.02 -0.01 -0.01 0.00 -0.02 -0.01 110 1 0.04 0.14 0.03 0.04 0.05 0.02 -0.04 0.02 0.03 111 1 0.09 0.18 0.04 0.07 0.08 0.03 -0.03 0.02 0.03 112 1 -0.03 0.03 -0.10 0.14 0.00 0.02 0.27 -0.05 0.04 113 1 0.04 0.09 -0.10 0.02 0.02 -0.04 0.07 0.02 -0.08 37 38 39 A A A Frequencies -- 197.4762 205.8121 208.8296 Red. masses -- 6.1193 5.6514 7.4329 Frc consts -- 0.1406 0.1410 0.1910 IR Inten -- 1.8292 3.4050 3.7878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.02 0.09 -0.04 2 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.08 -0.03 3 6 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.08 -0.03 4 6 0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.09 -0.03 5 6 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 0.11 -0.05 6 6 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.02 0.11 -0.05 7 7 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.08 -0.02 8 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.06 -0.01 9 7 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.08 -0.03 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 11 6 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.02 0.01 12 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 13 6 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.07 -0.04 -0.05 14 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.04 -0.01 0.01 15 6 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.03 16 7 0.04 -0.01 0.01 0.01 0.00 -0.01 -0.04 -0.02 0.04 17 6 -0.02 0.01 0.01 0.00 0.01 0.00 0.02 -0.07 0.02 18 7 -0.03 0.02 0.02 -0.01 0.00 0.00 0.06 -0.07 0.02 19 6 -0.02 0.02 0.02 -0.01 0.00 0.00 0.08 -0.06 0.03 20 6 -0.03 0.03 0.02 -0.01 0.00 0.00 0.07 -0.05 0.03 21 7 -0.03 0.02 0.02 -0.01 0.00 0.00 0.04 -0.07 0.03 22 6 -0.03 0.02 0.01 -0.01 0.01 0.00 0.10 -0.08 -0.02 23 6 -0.03 0.03 0.00 0.00 0.01 0.01 0.08 -0.08 -0.06 24 6 -0.04 0.03 0.00 -0.01 0.01 0.00 0.05 -0.06 -0.05 25 6 -0.04 0.04 0.01 -0.01 0.01 0.00 0.05 -0.04 0.00 26 6 -0.02 0.13 -0.06 0.03 -0.04 0.01 -0.10 0.04 0.02 27 6 0.00 0.11 -0.05 0.02 -0.03 0.00 -0.08 0.03 0.06 28 6 0.02 0.09 -0.07 0.02 -0.02 -0.01 -0.08 0.02 0.09 29 6 -0.02 0.10 -0.12 0.03 -0.05 -0.01 -0.09 0.08 0.10 30 6 0.01 -0.04 -0.05 0.00 -0.01 -0.02 -0.04 0.05 0.12 31 6 0.04 -0.13 0.03 -0.02 0.03 -0.04 0.00 -0.02 0.12 32 6 0.02 0.00 0.01 0.00 0.00 -0.02 -0.04 0.00 0.08 33 8 0.08 0.02 -0.04 0.00 0.01 -0.03 -0.05 -0.03 0.10 34 6 -0.02 -0.04 0.05 -0.02 -0.02 0.12 0.00 0.00 0.01 35 6 -0.02 -0.04 0.00 -0.02 -0.01 -0.07 -0.01 0.01 -0.02 36 6 -0.02 -0.02 -0.06 0.00 0.01 -0.17 -0.02 0.01 -0.02 37 6 -0.01 -0.02 -0.06 0.01 0.02 -0.16 -0.02 0.00 -0.02 38 6 -0.02 -0.01 -0.05 0.01 0.04 -0.07 -0.02 -0.01 0.00 39 6 -0.02 -0.02 0.02 0.00 0.01 0.12 0.00 -0.02 0.02 40 7 -0.01 -0.02 -0.05 0.03 -0.01 -0.07 -0.02 0.01 0.00 41 6 0.00 -0.02 0.01 0.04 -0.03 0.06 -0.02 0.01 0.02 42 7 0.00 -0.03 -0.01 0.03 0.00 -0.05 -0.02 0.00 -0.01 43 6 -0.01 -0.01 0.06 0.02 -0.04 0.20 -0.02 0.01 0.03 44 6 -0.07 -0.02 0.16 0.01 -0.06 0.10 0.01 0.01 -0.03 45 6 -0.07 0.00 0.11 0.00 -0.02 -0.03 -0.01 0.02 -0.03 46 6 -0.04 0.03 0.03 0.05 0.06 -0.16 0.01 0.02 -0.05 47 6 0.01 0.05 -0.05 0.02 0.06 0.01 0.00 0.01 0.00 48 6 0.03 0.04 -0.05 -0.01 0.01 0.26 -0.04 0.01 0.08 49 7 0.03 0.08 -0.09 0.05 0.11 -0.08 0.02 0.02 -0.03 50 6 -0.06 0.01 0.04 -0.02 -0.04 -0.01 -0.03 0.01 0.00 51 7 -0.04 0.02 -0.03 -0.02 -0.05 0.02 -0.02 0.00 -0.01 52 6 -0.03 0.04 -0.07 0.00 -0.05 0.05 -0.01 0.01 0.01 53 6 -0.04 0.06 -0.05 -0.01 -0.04 0.05 -0.02 0.03 0.02 54 7 -0.05 0.03 0.01 -0.02 -0.03 0.01 -0.03 0.01 0.03 55 6 0.02 0.03 -0.04 0.01 -0.05 0.02 0.03 0.01 0.02 56 6 0.05 0.05 0.07 0.02 -0.02 -0.05 0.04 0.04 0.01 57 6 0.03 0.08 0.08 0.01 -0.01 -0.04 0.03 0.06 -0.01 58 6 -0.02 0.09 -0.01 -0.01 -0.02 0.02 -0.01 0.06 -0.01 59 6 0.02 0.05 -0.05 -0.01 -0.01 0.00 0.00 -0.04 0.03 60 6 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.03 0.01 61 6 0.01 -0.01 0.02 -0.03 -0.02 0.00 0.01 -0.02 0.01 62 6 0.03 0.05 -0.05 -0.03 0.01 -0.01 0.00 -0.03 0.03 63 6 0.03 0.04 -0.04 -0.02 0.03 -0.03 0.02 0.00 0.02 64 6 -0.01 -0.04 0.05 -0.01 0.00 0.00 0.04 0.03 -0.02 65 6 -0.01 -0.05 0.05 -0.01 -0.03 0.01 0.03 0.00 0.00 66 8 -0.01 -0.07 0.09 -0.05 -0.05 0.01 0.02 0.01 -0.03 67 13 0.07 -0.09 0.01 -0.03 0.05 -0.04 -0.01 -0.06 0.06 68 8 0.07 -0.05 0.09 0.09 0.13 0.03 0.19 -0.03 -0.02 69 8 0.01 -0.13 -0.04 -0.01 0.08 0.02 -0.01 -0.07 -0.06 70 8 0.06 -0.10 -0.01 -0.05 0.01 0.01 -0.12 -0.15 -0.14 71 7 0.02 -0.03 -0.01 -0.01 0.00 0.01 0.01 -0.05 -0.11 72 8 0.00 0.02 -0.07 0.01 -0.01 0.05 0.07 0.00 -0.09 73 8 0.00 -0.01 0.07 0.00 -0.01 -0.01 0.05 -0.02 -0.12 74 1 -0.02 -0.02 0.00 0.00 -0.01 0.01 0.03 0.09 -0.03 75 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 -0.02 76 1 0.00 -0.04 0.02 0.00 0.00 0.01 0.00 0.13 -0.06 77 1 -0.02 -0.04 0.00 0.00 0.00 0.01 0.02 0.11 -0.05 78 1 0.02 -0.02 0.00 0.00 0.00 0.00 -0.03 0.07 -0.04 79 1 0.00 -0.02 -0.01 0.02 0.01 0.04 -0.02 -0.02 0.01 80 1 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.10 -0.04 -0.06 81 1 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.02 0.07 82 1 -0.04 0.01 0.02 -0.01 0.01 0.01 0.05 -0.07 0.03 83 1 -0.02 0.02 0.01 -0.01 0.01 0.00 0.13 -0.10 -0.03 84 1 -0.03 0.03 -0.01 0.00 0.02 0.01 0.07 -0.09 -0.09 85 1 -0.04 0.03 0.00 0.00 0.01 0.01 0.03 -0.06 -0.09 86 1 -0.04 0.04 0.01 -0.01 0.01 0.00 0.03 -0.03 0.00 87 1 -0.07 0.24 -0.13 0.05 -0.07 0.02 -0.13 0.10 -0.01 88 1 -0.03 0.14 -0.18 0.04 -0.07 -0.01 -0.11 0.11 0.12 89 1 0.01 -0.09 -0.06 0.00 -0.01 -0.03 -0.03 0.06 0.13 90 1 0.07 -0.27 0.09 -0.04 0.07 -0.06 0.05 -0.06 0.13 91 1 0.02 -0.02 0.05 -0.01 0.01 -0.02 -0.02 -0.02 0.06 92 1 -0.02 -0.05 0.12 -0.02 -0.05 0.27 0.01 -0.01 0.02 93 1 -0.03 -0.05 0.02 -0.03 -0.05 -0.05 0.00 0.02 -0.03 94 1 -0.02 0.00 -0.06 0.03 0.07 -0.05 -0.02 -0.02 0.01 95 1 -0.02 -0.02 0.05 0.00 0.00 0.26 0.01 -0.03 0.05 96 1 0.00 -0.03 -0.01 0.05 -0.03 0.03 -0.02 0.02 0.02 97 1 -0.07 -0.04 0.19 0.02 -0.11 0.09 0.03 0.02 -0.07 98 1 -0.04 0.04 0.00 0.08 0.11 -0.34 0.02 0.03 -0.09 99 1 0.10 0.06 -0.14 -0.02 0.04 0.39 -0.06 0.01 0.14 100 1 0.04 0.00 -0.04 0.02 -0.06 0.02 0.04 -0.02 0.03 101 1 0.08 0.04 0.14 0.02 -0.01 -0.10 0.06 0.04 0.02 102 1 0.05 0.09 0.15 0.01 0.01 -0.09 0.04 0.09 -0.03 103 1 -0.03 0.11 0.00 -0.01 0.00 0.03 -0.02 0.08 -0.03 104 1 0.03 0.04 -0.04 -0.07 -0.09 0.09 -0.02 -0.11 0.09 105 1 0.05 0.09 -0.09 -0.03 0.02 -0.02 -0.01 -0.04 0.05 106 1 0.04 0.08 -0.08 -0.01 0.06 -0.05 0.02 0.01 0.02 107 1 -0.02 -0.09 0.08 0.00 0.01 0.00 0.05 0.07 -0.04 108 1 -0.02 -0.08 0.08 -0.01 -0.05 0.02 0.05 0.01 -0.01 109 1 0.00 -0.02 0.05 -0.02 0.00 -0.07 0.03 0.03 -0.05 110 1 0.03 -0.08 0.09 0.01 0.09 0.02 0.13 -0.09 -0.07 111 1 0.04 -0.03 0.08 0.05 0.13 0.03 0.14 -0.10 -0.03 112 1 0.12 -0.07 0.05 -0.06 0.08 -0.01 0.13 -0.03 0.05 113 1 -0.13 -0.14 -0.03 0.05 0.07 0.04 -0.14 -0.07 -0.05 40 41 42 A A A Frequencies -- 218.3110 220.0827 228.5024 Red. masses -- 4.3513 6.9759 5.7228 Frc consts -- 0.1222 0.1991 0.1761 IR Inten -- 0.7284 1.0448 2.4368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 0.00 -0.02 -0.05 -0.04 0.00 2 6 0.00 -0.01 0.01 0.00 0.02 0.01 0.02 0.00 0.00 3 6 0.01 -0.01 0.01 0.01 0.02 0.02 0.07 -0.03 0.02 4 6 0.01 -0.02 0.02 0.01 0.01 0.02 0.07 -0.06 0.03 5 6 0.00 -0.03 0.02 0.01 0.01 0.01 0.01 -0.09 0.06 6 6 -0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.05 -0.08 0.03 7 7 0.02 -0.01 0.00 0.01 0.01 0.00 0.08 -0.04 0.00 8 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.07 -0.05 -0.03 9 7 0.01 -0.02 0.00 0.01 0.00 0.00 0.07 -0.06 -0.01 10 6 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 0.01 -0.02 -0.05 11 6 0.01 0.00 -0.01 -0.03 -0.03 -0.06 0.06 0.04 0.01 12 6 0.02 0.02 0.01 0.00 0.00 0.00 0.09 0.08 0.05 13 6 0.04 0.02 0.04 0.03 0.01 0.05 0.14 0.08 0.15 14 6 0.02 0.00 0.01 0.03 0.01 0.04 0.03 0.00 0.02 15 6 0.00 -0.01 -0.03 0.02 0.01 0.02 -0.05 -0.05 -0.14 16 7 0.03 0.00 0.01 0.05 0.00 0.04 -0.01 -0.01 0.00 17 6 0.00 0.02 0.00 -0.01 0.00 0.02 0.04 0.10 -0.06 18 7 -0.01 0.02 -0.01 -0.01 0.00 0.03 0.00 0.09 -0.08 19 6 -0.03 0.01 -0.01 -0.02 0.00 0.02 -0.07 0.04 -0.10 20 6 -0.03 0.01 -0.01 -0.02 0.00 0.02 -0.04 0.01 -0.11 21 7 -0.02 0.02 -0.01 -0.02 0.00 0.02 0.00 0.06 -0.10 22 6 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.11 0.06 -0.01 23 6 -0.02 0.03 0.02 -0.01 0.01 -0.01 -0.05 0.04 0.09 24 6 -0.01 0.02 0.02 -0.01 0.03 0.00 0.01 0.01 0.09 25 6 -0.02 0.01 0.00 -0.03 0.03 0.01 0.01 -0.03 -0.03 26 6 0.02 0.02 0.00 0.08 -0.01 0.04 -0.07 0.00 -0.01 27 6 0.02 0.02 -0.01 0.06 0.01 0.02 -0.08 -0.01 0.00 28 6 0.03 0.01 -0.02 0.07 0.02 -0.02 -0.10 -0.01 0.05 29 6 0.02 0.00 -0.04 0.06 -0.04 -0.03 -0.08 0.05 0.09 30 6 0.00 -0.02 -0.03 0.01 -0.03 -0.04 -0.01 0.04 0.09 31 6 0.00 -0.02 -0.01 -0.03 0.03 -0.02 0.02 -0.01 0.06 32 6 0.00 0.00 0.00 0.00 0.03 0.02 -0.03 -0.01 0.00 33 8 0.03 0.01 -0.02 0.04 0.07 -0.05 -0.09 -0.05 0.07 34 6 0.00 0.02 0.00 0.12 0.09 0.00 0.01 0.00 -0.01 35 6 0.01 0.01 0.01 0.07 0.17 0.03 0.00 0.01 -0.01 36 6 0.02 0.01 0.01 -0.05 0.15 0.03 -0.01 0.01 0.00 37 6 0.02 0.01 0.01 -0.08 0.10 0.03 -0.01 0.00 -0.01 38 6 0.01 0.03 0.00 -0.03 0.02 0.00 -0.01 -0.01 0.01 39 6 0.00 0.03 0.00 0.08 0.02 -0.01 0.01 -0.01 0.01 40 7 0.02 0.01 0.00 -0.09 0.15 0.03 -0.01 0.01 0.02 41 6 0.01 0.01 -0.01 -0.10 0.11 0.02 -0.01 0.01 0.01 42 7 0.02 0.01 0.00 -0.11 0.11 0.03 -0.02 0.01 -0.01 43 6 0.00 0.01 -0.01 -0.04 0.04 -0.02 -0.01 0.00 0.01 44 6 -0.02 -0.01 -0.02 -0.03 0.00 -0.04 0.02 0.01 -0.05 45 6 -0.03 -0.01 -0.01 -0.03 -0.05 0.01 0.00 0.00 -0.02 46 6 -0.02 0.00 -0.04 -0.04 -0.04 0.03 0.00 0.00 -0.01 47 6 -0.01 0.01 -0.02 -0.01 -0.02 -0.03 -0.01 0.00 0.02 48 6 -0.02 0.01 0.00 -0.02 0.00 -0.06 -0.02 0.00 0.06 49 7 0.01 0.02 -0.04 -0.01 -0.01 -0.02 0.01 -0.01 0.00 50 6 -0.05 -0.01 0.01 -0.06 -0.12 0.02 -0.02 -0.01 -0.01 51 7 -0.05 -0.02 0.00 -0.03 -0.14 0.00 -0.02 -0.01 -0.01 52 6 -0.03 -0.01 0.00 0.00 -0.13 -0.01 -0.01 -0.01 0.01 53 6 -0.05 0.01 0.02 -0.03 -0.10 0.01 -0.02 0.00 0.02 54 7 -0.06 0.00 0.02 -0.06 -0.11 0.02 -0.02 -0.01 0.02 55 6 0.01 -0.01 -0.01 0.09 -0.14 -0.04 0.00 -0.01 0.01 56 6 0.04 0.03 0.00 0.13 -0.09 -0.03 0.01 0.01 0.00 57 6 0.02 0.06 0.02 0.10 -0.05 0.00 0.00 0.02 -0.01 58 6 -0.03 0.05 0.02 0.01 -0.05 0.01 -0.01 0.02 0.00 59 6 -0.04 -0.17 0.16 0.02 0.04 -0.04 0.02 0.03 -0.04 60 6 -0.02 -0.10 0.09 0.02 0.03 -0.01 0.02 0.01 -0.03 61 6 0.00 -0.05 0.04 0.03 0.01 0.00 0.01 0.00 -0.02 62 6 -0.04 -0.15 0.15 0.04 0.03 -0.02 0.02 0.03 -0.03 63 6 0.01 -0.02 0.02 0.03 0.00 0.00 0.02 0.01 0.01 64 6 0.07 0.15 -0.14 0.00 -0.03 0.04 0.01 -0.03 0.05 65 6 0.03 0.03 -0.03 0.01 0.00 0.02 0.03 -0.01 0.01 66 8 0.06 0.12 -0.14 0.02 -0.02 0.05 0.00 -0.04 0.02 67 13 0.00 -0.03 0.00 -0.05 -0.04 -0.03 -0.02 -0.02 0.04 68 8 -0.01 -0.03 0.01 0.05 0.07 0.03 0.08 -0.02 -0.02 69 8 0.00 -0.04 -0.03 -0.04 -0.04 -0.11 0.01 0.00 -0.03 70 8 -0.01 -0.01 0.01 -0.12 -0.07 -0.02 -0.03 0.01 -0.05 71 7 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 0.00 -0.04 72 8 0.00 0.00 0.01 0.02 -0.01 0.04 0.02 0.00 -0.03 73 8 0.00 0.00 0.01 0.01 -0.01 -0.02 0.02 0.00 -0.08 74 1 -0.02 -0.02 -0.01 -0.02 0.00 -0.04 -0.10 -0.03 -0.03 75 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.05 -0.03 76 1 0.00 -0.04 0.02 0.00 0.00 0.01 0.01 -0.15 0.08 77 1 -0.02 -0.03 0.00 -0.02 -0.01 -0.03 -0.09 -0.10 0.03 78 1 0.01 -0.02 0.00 0.01 0.00 0.00 0.08 -0.04 -0.02 79 1 0.00 0.00 -0.02 -0.06 -0.05 -0.11 0.06 0.05 0.01 80 1 0.06 0.03 0.06 0.06 0.03 0.09 0.23 0.11 0.22 81 1 -0.01 -0.02 -0.05 0.04 0.01 0.05 -0.11 -0.09 -0.28 82 1 -0.01 0.02 -0.01 -0.03 0.00 0.03 0.01 0.08 -0.09 83 1 -0.04 0.03 0.00 0.00 -0.02 0.00 -0.18 0.12 0.01 84 1 -0.01 0.03 0.03 0.00 0.01 -0.03 -0.04 0.07 0.16 85 1 0.00 0.03 0.03 -0.01 0.05 -0.01 0.07 0.00 0.16 86 1 -0.01 0.01 0.00 -0.04 0.05 0.02 0.08 -0.08 -0.04 87 1 0.01 0.04 -0.01 0.09 -0.02 0.05 -0.11 0.03 0.01 88 1 0.02 0.00 -0.06 0.09 -0.07 -0.06 -0.10 0.07 0.13 89 1 -0.01 -0.03 -0.04 -0.01 -0.06 -0.06 0.01 0.06 0.12 90 1 -0.01 -0.04 0.00 -0.09 0.06 -0.03 0.08 -0.02 0.06 91 1 0.00 0.01 0.02 -0.01 0.05 0.04 -0.01 -0.03 -0.03 92 1 -0.01 0.02 0.00 0.19 0.10 0.00 0.02 0.01 -0.02 93 1 0.00 0.00 0.01 0.12 0.26 0.04 0.01 0.03 -0.02 94 1 0.02 0.03 0.00 -0.07 -0.06 -0.01 -0.01 -0.02 0.03 95 1 0.00 0.03 -0.01 0.12 -0.04 -0.03 0.01 -0.02 0.03 96 1 0.02 0.01 -0.01 -0.08 0.18 0.03 -0.01 0.01 0.03 97 1 -0.01 -0.02 -0.02 -0.04 0.01 -0.03 0.04 0.01 -0.09 98 1 -0.02 0.01 -0.06 -0.07 -0.04 0.07 -0.01 0.01 -0.01 99 1 -0.04 0.00 0.03 -0.04 -0.02 -0.07 -0.04 0.00 0.10 100 1 0.03 -0.04 -0.03 0.13 -0.21 -0.07 0.01 -0.02 0.00 101 1 0.07 0.03 0.00 0.17 -0.09 -0.05 0.02 0.01 -0.01 102 1 0.04 0.09 0.03 0.13 0.01 0.01 0.01 0.03 -0.03 103 1 -0.05 0.08 0.02 -0.02 0.00 0.01 -0.02 0.03 -0.02 104 1 -0.09 -0.36 0.34 0.05 0.07 -0.07 0.02 0.06 -0.07 105 1 -0.07 -0.22 0.22 0.04 0.05 -0.04 0.01 0.05 -0.04 106 1 0.01 -0.02 0.03 0.03 0.00 0.00 0.01 0.01 0.02 107 1 0.13 0.31 -0.29 -0.01 -0.07 0.07 0.01 -0.06 0.09 108 1 0.05 0.07 -0.07 0.01 -0.01 0.03 0.04 -0.02 0.01 109 1 0.07 0.15 -0.17 0.01 -0.02 0.06 0.00 -0.05 0.02 110 1 0.01 -0.02 0.02 0.00 0.02 0.02 0.06 -0.05 -0.06 111 1 -0.01 -0.01 0.01 0.03 0.09 0.02 0.07 -0.07 -0.03 112 1 0.05 -0.02 0.01 0.05 -0.06 -0.05 0.04 -0.06 -0.02 113 1 -0.05 -0.04 -0.02 -0.07 -0.04 -0.11 0.03 0.01 -0.07 43 44 45 A A A Frequencies -- 240.2955 244.6116 245.2102 Red. masses -- 7.8867 5.3253 4.9956 Frc consts -- 0.2683 0.1877 0.1770 IR Inten -- 10.4862 1.4399 3.5716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 3 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 -0.02 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 7 7 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.02 8 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 9 7 0.00 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 -0.03 -0.06 -0.08 -0.05 -0.14 0.07 0.05 0.12 12 6 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 13 6 -0.01 0.00 0.01 0.08 0.04 0.13 -0.05 -0.01 -0.07 14 6 0.00 0.01 0.02 0.06 0.02 0.08 -0.05 0.00 -0.06 15 6 0.04 0.03 0.08 0.08 0.04 0.12 -0.08 -0.03 -0.13 16 7 -0.01 -0.02 -0.03 0.00 -0.02 -0.03 -0.03 0.03 0.01 17 6 -0.02 -0.02 0.01 0.00 0.00 0.01 0.02 0.02 -0.03 18 7 0.00 -0.01 0.02 0.01 0.01 0.03 0.00 0.00 -0.05 19 6 0.02 0.00 0.03 0.00 0.00 0.02 0.01 0.00 -0.04 20 6 0.01 0.00 0.03 -0.01 0.00 0.01 0.02 0.00 -0.04 21 7 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.04 0.02 -0.03 22 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.00 23 6 0.00 -0.02 -0.03 -0.02 0.00 -0.02 0.01 0.00 0.03 24 6 0.00 0.00 -0.02 0.00 0.03 0.00 0.01 -0.04 0.01 25 6 0.01 0.02 0.01 0.00 0.03 0.02 0.02 -0.04 -0.02 26 6 -0.10 0.06 -0.08 -0.05 -0.08 -0.01 -0.01 0.04 0.02 27 6 -0.08 0.02 -0.09 -0.08 -0.06 -0.06 0.01 0.03 0.06 28 6 -0.07 -0.03 -0.02 -0.11 -0.03 -0.01 0.02 0.01 0.05 29 6 -0.07 0.10 -0.01 -0.03 0.00 0.08 -0.01 0.01 0.02 30 6 0.05 0.05 0.01 0.07 0.04 0.06 -0.06 0.00 0.03 31 6 0.13 -0.08 0.01 0.09 0.05 -0.04 -0.06 -0.01 0.06 32 6 0.03 -0.04 -0.08 0.02 -0.02 -0.10 -0.03 0.01 0.09 33 8 -0.02 -0.20 0.06 -0.15 -0.01 -0.03 0.05 0.01 0.05 34 6 0.03 0.01 0.01 0.00 0.00 0.02 0.02 0.00 0.02 35 6 0.01 0.03 0.01 0.00 0.00 0.01 0.01 0.01 0.02 36 6 -0.01 0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 37 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 38 6 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 39 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 40 7 -0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.02 41 6 -0.02 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 42 7 -0.02 0.02 0.02 0.00 0.00 0.02 -0.02 0.01 0.03 43 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 0.01 44 6 0.00 -0.02 0.02 -0.04 0.00 0.12 -0.03 -0.01 0.16 45 6 0.00 -0.02 0.02 -0.01 -0.01 0.08 0.02 -0.01 0.09 46 6 0.00 -0.01 -0.01 0.00 0.01 0.04 0.04 0.00 0.01 47 6 0.01 0.00 -0.03 0.01 0.02 -0.04 0.03 0.00 -0.07 48 6 0.02 0.00 -0.03 0.04 0.02 -0.09 0.07 0.00 -0.15 49 7 0.00 0.03 -0.03 0.00 0.04 -0.04 -0.01 0.04 -0.03 50 6 -0.01 -0.04 0.04 0.02 0.00 0.03 0.06 -0.01 0.05 51 7 -0.01 -0.04 0.05 0.03 -0.01 0.02 0.07 -0.01 0.02 52 6 -0.02 -0.05 0.03 0.03 0.00 -0.04 0.06 0.00 -0.04 53 6 -0.02 -0.05 0.06 0.04 0.00 -0.07 0.07 -0.02 -0.05 54 7 0.00 -0.05 0.03 0.03 0.00 -0.05 0.07 -0.01 0.00 55 6 -0.01 -0.04 -0.07 0.01 0.00 -0.02 0.01 -0.01 -0.03 56 6 -0.01 -0.03 -0.05 0.00 -0.03 0.01 -0.02 -0.07 0.01 57 6 0.00 -0.05 0.07 0.01 -0.05 0.01 0.00 -0.11 0.02 58 6 -0.01 -0.05 0.10 0.03 -0.04 -0.04 0.05 -0.09 -0.04 59 6 -0.01 0.00 0.02 -0.02 -0.01 0.03 -0.03 0.00 0.04 60 6 -0.02 0.00 0.02 -0.03 -0.01 0.04 -0.06 0.00 0.07 61 6 -0.01 0.00 0.02 -0.02 0.00 0.03 -0.04 0.02 0.05 62 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 -0.03 -0.04 0.03 63 6 -0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.05 -0.02 -0.06 64 6 -0.02 0.01 -0.03 -0.03 0.02 -0.05 -0.07 0.02 -0.08 65 6 -0.03 0.00 0.00 -0.05 0.00 0.01 -0.10 0.01 0.00 66 8 0.00 0.03 0.01 0.00 0.05 0.00 -0.01 0.09 0.02 67 13 0.03 -0.01 0.00 -0.02 0.01 -0.04 0.02 0.06 0.00 68 8 0.06 0.11 0.06 0.02 0.03 0.03 0.04 0.10 0.03 69 8 -0.05 -0.11 -0.08 0.03 0.14 0.02 -0.06 0.02 -0.05 70 8 0.18 0.39 0.04 0.05 -0.15 -0.03 -0.04 -0.03 -0.03 71 7 0.05 0.09 -0.03 0.03 -0.05 -0.01 0.00 -0.02 -0.03 72 8 0.01 -0.08 0.07 0.02 0.02 -0.11 0.03 -0.01 -0.01 73 8 0.02 -0.02 -0.16 0.00 -0.02 0.08 0.02 -0.02 -0.04 74 1 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 75 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 -0.01 76 1 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.02 77 1 0.01 0.01 0.00 -0.02 -0.01 -0.03 0.01 -0.01 0.03 78 1 0.00 0.01 0.02 0.02 0.01 0.03 0.00 -0.02 -0.03 79 1 -0.09 -0.05 -0.13 -0.18 -0.10 -0.30 0.15 0.09 0.26 80 1 -0.02 0.00 0.01 0.13 0.06 0.19 -0.07 -0.02 -0.10 81 1 0.07 0.05 0.12 0.11 0.06 0.19 -0.12 -0.06 -0.21 82 1 -0.02 -0.03 0.01 -0.04 -0.03 0.00 0.04 0.03 -0.02 83 1 0.03 -0.03 -0.01 -0.02 -0.04 -0.02 -0.01 0.05 0.01 84 1 -0.02 -0.03 -0.05 -0.03 -0.02 -0.04 0.02 0.01 0.06 85 1 -0.02 0.00 -0.03 0.02 0.05 0.01 0.01 -0.06 0.02 86 1 0.00 0.03 0.02 0.00 0.05 0.03 0.04 -0.08 -0.04 87 1 -0.16 0.15 -0.10 -0.05 -0.13 0.06 0.00 0.04 -0.01 88 1 -0.12 0.17 0.04 -0.07 0.01 0.18 0.00 0.01 -0.02 89 1 0.07 0.10 0.04 0.12 0.06 0.11 -0.08 0.00 0.00 90 1 0.23 -0.17 0.05 0.15 0.09 -0.06 -0.08 -0.02 0.07 91 1 0.07 -0.08 -0.13 0.05 -0.04 -0.19 -0.04 0.01 0.13 92 1 0.04 0.01 0.03 0.00 -0.01 0.04 0.03 -0.01 0.04 93 1 0.02 0.05 0.02 0.00 0.00 0.02 0.02 0.02 0.04 94 1 -0.02 -0.02 -0.02 -0.01 0.00 -0.03 -0.02 -0.02 -0.03 95 1 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.03 96 1 -0.02 0.03 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.02 97 1 -0.01 -0.03 0.03 -0.07 0.00 0.17 -0.08 0.00 0.26 98 1 0.00 -0.01 -0.01 0.00 0.00 0.04 0.06 -0.02 0.02 99 1 0.03 0.00 -0.04 0.08 0.02 -0.17 0.13 0.01 -0.26 100 1 -0.02 -0.03 -0.16 0.00 0.02 0.01 -0.02 0.04 -0.02 101 1 -0.01 -0.02 -0.12 -0.02 -0.04 0.04 -0.06 -0.08 0.05 102 1 0.01 -0.05 0.11 0.00 -0.07 0.04 -0.01 -0.15 0.06 103 1 -0.01 -0.03 0.09 0.04 -0.07 -0.03 0.08 -0.14 -0.03 104 1 -0.01 -0.04 0.05 -0.01 -0.06 0.08 -0.01 -0.04 0.07 105 1 0.01 -0.02 0.02 0.00 -0.04 0.03 0.01 -0.06 0.04 106 1 -0.01 0.00 -0.03 -0.01 0.00 -0.06 -0.03 -0.02 -0.10 107 1 -0.02 0.02 -0.05 -0.02 0.05 -0.10 -0.08 0.05 -0.15 108 1 -0.05 0.01 0.00 -0.07 0.01 0.01 -0.15 0.03 0.00 109 1 0.00 0.04 0.00 0.01 0.07 -0.01 -0.01 0.11 0.01 110 1 -0.01 0.07 0.05 -0.01 0.01 0.04 -0.03 0.06 0.04 111 1 0.02 0.15 0.06 0.03 0.03 0.03 -0.02 0.09 0.03 112 1 -0.15 -0.09 -0.15 -0.06 0.03 -0.07 -0.19 -0.05 -0.15 113 1 -0.04 -0.09 -0.10 0.21 0.16 -0.01 0.04 0.05 -0.11 46 47 48 A A A Frequencies -- 259.8284 261.3462 261.4439 Red. masses -- 5.3099 4.8757 4.6303 Frc consts -- 0.2112 0.1962 0.1865 IR Inten -- 6.0151 6.8556 26.8308 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.05 -0.03 -0.13 -0.01 0.06 0.02 2 6 0.00 -0.02 0.01 -0.05 -0.04 -0.17 0.02 0.08 0.02 3 6 -0.01 -0.01 0.01 0.02 0.02 0.04 0.03 0.02 -0.03 4 6 -0.01 -0.01 0.01 -0.02 -0.03 -0.10 0.05 0.03 0.01 5 6 0.00 0.00 0.00 0.04 0.05 0.12 0.00 -0.01 -0.04 6 6 0.01 -0.01 0.00 0.05 0.07 0.17 -0.03 0.01 -0.05 7 7 -0.02 -0.01 0.00 0.10 0.10 0.26 0.01 -0.01 -0.09 8 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 -0.01 9 7 -0.01 -0.01 0.01 -0.07 -0.09 -0.25 0.06 0.04 0.05 10 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 6 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 12 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 13 6 0.01 0.02 0.02 0.00 -0.01 0.00 0.00 -0.05 -0.01 14 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 15 6 0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 -0.05 -0.02 16 7 0.01 0.03 0.00 0.00 -0.02 0.01 0.02 -0.09 0.03 17 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 18 7 0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.08 -0.06 -0.05 19 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 20 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.02 0.02 21 7 -0.03 -0.03 -0.02 0.03 0.03 0.03 0.07 0.07 0.06 22 6 -0.02 -0.02 -0.02 0.02 0.02 0.02 0.03 0.04 0.03 23 6 -0.02 -0.02 -0.01 0.02 0.02 0.01 0.04 0.05 0.04 24 6 0.02 0.02 0.01 -0.02 -0.01 -0.02 -0.05 -0.02 -0.02 25 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.06 -0.02 -0.03 26 6 0.00 0.07 -0.02 0.00 -0.02 0.01 0.02 -0.10 0.04 27 6 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.02 28 6 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.03 0.00 29 6 0.00 0.03 -0.04 0.00 -0.01 0.02 0.01 -0.05 0.05 30 6 -0.01 0.01 -0.03 0.01 0.00 0.01 0.01 -0.03 0.04 31 6 0.01 -0.05 0.01 0.00 0.02 0.00 -0.03 0.07 -0.02 32 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.03 -0.01 33 8 0.08 -0.11 0.05 -0.03 0.04 -0.02 -0.11 0.18 -0.07 34 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 35 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 37 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 38 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 39 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 40 7 -0.01 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 41 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 42 7 -0.01 0.01 0.02 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 0.02 44 6 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.05 45 6 -0.02 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.05 46 6 -0.03 -0.01 0.05 -0.01 0.00 0.02 -0.01 0.01 0.04 47 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 48 6 0.02 0.01 -0.05 0.00 0.01 -0.01 0.02 0.02 -0.03 49 7 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.04 -0.04 50 6 -0.02 -0.01 -0.04 -0.01 -0.01 0.00 0.01 -0.01 0.01 51 7 -0.02 -0.01 -0.10 -0.01 -0.01 -0.01 0.01 0.00 -0.03 52 6 -0.02 -0.01 -0.07 -0.01 -0.01 -0.01 0.00 -0.01 -0.05 53 6 -0.01 -0.01 -0.08 -0.01 -0.01 -0.01 0.00 -0.02 -0.05 54 7 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.02 -0.02 0.00 55 6 -0.01 -0.04 0.08 0.00 -0.01 0.00 -0.01 -0.02 0.01 56 6 -0.01 -0.03 0.07 0.00 -0.01 0.01 -0.01 -0.03 0.04 57 6 -0.02 0.00 -0.10 0.00 0.00 -0.01 -0.01 -0.03 -0.02 58 6 -0.02 0.00 -0.13 0.00 0.00 -0.02 0.00 -0.02 -0.06 59 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 60 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 61 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 62 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 63 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 64 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 65 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 66 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 67 13 -0.03 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.03 68 8 0.03 0.04 0.01 0.02 -0.02 0.00 0.06 -0.05 -0.02 69 8 0.11 0.06 0.34 0.03 0.00 0.03 0.09 -0.10 0.08 70 8 -0.12 0.05 -0.04 0.04 0.04 0.01 0.05 0.14 0.01 71 7 -0.03 0.02 -0.05 0.01 0.01 0.00 0.01 0.04 -0.01 72 8 0.02 -0.02 0.05 0.00 0.00 -0.01 -0.01 -0.01 0.02 73 8 0.02 0.01 -0.13 0.00 0.00 -0.01 0.00 0.01 -0.06 74 1 0.01 -0.03 0.00 -0.10 -0.08 -0.27 -0.01 0.09 0.06 75 1 0.00 -0.04 0.02 -0.09 -0.08 -0.31 0.03 0.12 0.05 76 1 -0.01 0.01 0.00 0.08 0.08 0.24 -0.01 -0.05 -0.06 77 1 0.01 -0.01 -0.01 0.10 0.14 0.36 -0.07 -0.02 -0.09 78 1 -0.02 -0.01 0.01 0.12 0.15 0.38 0.01 -0.02 -0.14 79 1 -0.01 -0.01 -0.04 -0.02 0.00 -0.03 0.01 0.00 0.04 80 1 0.01 0.03 0.03 0.00 -0.01 -0.01 0.02 -0.05 -0.03 81 1 0.03 0.03 0.02 0.00 -0.01 0.02 -0.04 -0.08 -0.02 82 1 -0.05 -0.04 -0.03 0.05 0.04 0.03 0.09 0.09 0.07 83 1 -0.04 -0.03 -0.03 0.04 0.03 0.03 0.06 0.07 0.05 84 1 -0.04 -0.04 -0.03 0.04 0.04 0.02 0.09 0.10 0.07 85 1 0.05 0.04 0.03 -0.05 -0.03 -0.04 -0.10 -0.06 -0.05 86 1 0.04 0.03 0.03 -0.05 -0.03 -0.02 -0.10 -0.05 -0.05 87 1 -0.03 0.11 -0.04 0.01 -0.03 0.02 0.05 -0.14 0.05 88 1 0.00 0.05 -0.07 0.00 -0.02 0.03 0.02 -0.08 0.08 89 1 -0.03 0.03 -0.05 0.01 -0.01 0.02 0.04 -0.08 0.07 90 1 0.02 -0.09 0.03 -0.01 0.04 -0.01 -0.05 0.14 -0.05 91 1 0.01 -0.02 0.03 0.00 0.01 -0.01 -0.03 0.04 -0.03 92 1 0.03 0.00 0.02 0.01 0.00 0.01 0.00 -0.01 0.01 93 1 0.02 0.03 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 94 1 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.00 95 1 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 96 1 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 97 1 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.02 0.01 0.05 98 1 -0.04 -0.01 0.07 -0.02 0.00 0.02 -0.01 0.01 0.04 99 1 0.04 0.01 -0.10 0.01 0.01 -0.01 0.04 0.02 -0.06 100 1 0.00 -0.06 0.20 0.00 -0.02 0.02 -0.01 -0.02 0.05 101 1 0.00 -0.05 0.18 0.00 -0.01 0.03 -0.01 -0.04 0.09 102 1 -0.03 0.00 -0.14 0.00 0.00 -0.01 -0.01 -0.04 -0.02 103 1 -0.02 0.01 -0.08 -0.01 0.00 -0.01 0.00 -0.01 -0.05 104 1 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.01 -0.04 0.05 105 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 106 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 107 1 0.01 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.02 -0.04 108 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 0.01 109 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.04 -0.02 110 1 0.01 0.02 0.01 0.02 -0.02 0.00 0.05 -0.07 -0.03 111 1 -0.01 0.06 0.00 0.02 -0.01 0.00 0.06 -0.05 -0.02 112 1 0.04 0.30 0.34 0.11 0.05 0.10 0.43 0.05 0.35 113 1 0.06 -0.04 0.52 -0.06 -0.03 0.07 -0.25 -0.15 0.17 49 50 51 A A A Frequencies -- 261.8907 266.0947 270.6325 Red. masses -- 5.0158 6.1337 4.9781 Frc consts -- 0.2027 0.2559 0.2148 IR Inten -- 6.7966 2.3036 1.9310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.00 0.02 0.01 -0.01 0.00 2 6 0.00 -0.02 0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 3 6 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.00 4 6 -0.01 0.00 0.03 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 7 7 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 8 6 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 9 7 -0.01 0.00 0.04 0.00 0.00 0.02 -0.01 0.00 -0.01 10 6 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 11 6 -0.01 0.00 -0.02 0.03 0.03 0.09 0.00 0.00 -0.01 12 6 0.01 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 13 6 0.01 0.03 0.02 -0.08 -0.01 -0.07 0.00 0.01 0.00 14 6 0.01 0.04 0.01 -0.07 0.02 -0.05 0.01 0.01 0.00 15 6 0.02 0.03 0.01 -0.07 0.00 -0.07 0.01 0.01 0.01 16 7 -0.01 0.05 -0.01 -0.05 0.04 -0.01 0.00 0.01 -0.01 17 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 18 7 -0.17 -0.15 -0.12 0.06 0.03 0.00 0.00 0.00 0.00 19 6 -0.05 -0.06 -0.04 0.05 0.03 0.00 0.00 0.00 0.00 20 6 0.04 0.02 0.02 0.03 0.00 -0.02 0.00 0.00 0.00 21 7 0.19 0.15 0.13 -0.03 -0.04 -0.06 0.00 0.00 0.00 22 6 0.09 0.07 0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 23 6 0.13 0.09 0.07 -0.02 -0.06 -0.02 0.00 0.00 0.00 24 6 -0.09 -0.08 -0.07 0.04 -0.03 0.01 0.00 0.00 0.00 25 6 -0.11 -0.10 -0.08 0.07 0.00 0.01 0.00 0.00 0.00 26 6 -0.02 0.05 -0.02 -0.02 0.00 0.02 0.00 0.02 -0.01 27 6 -0.01 0.01 -0.01 0.01 -0.03 0.06 0.00 0.01 -0.01 28 6 0.01 -0.03 0.01 0.00 -0.02 0.05 0.01 -0.01 -0.01 29 6 -0.01 0.03 -0.01 0.00 -0.02 0.06 0.00 0.01 -0.02 30 6 0.00 0.03 -0.01 -0.02 0.03 0.04 0.00 0.00 -0.02 31 6 0.03 -0.03 0.01 -0.03 0.04 0.03 0.01 -0.01 -0.01 32 6 0.01 -0.02 0.00 0.00 -0.01 0.05 0.01 0.00 -0.01 33 8 0.04 -0.11 0.04 0.00 0.01 0.02 0.01 -0.03 0.00 34 6 0.01 0.01 0.00 0.03 0.03 0.00 -0.01 0.02 -0.14 35 6 0.01 0.02 0.00 0.01 0.05 -0.01 -0.02 0.03 -0.17 36 6 0.00 0.01 0.00 -0.02 0.04 0.00 -0.01 -0.01 0.05 37 6 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.03 0.01 -0.11 38 6 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 -0.03 0.12 39 6 0.01 0.01 0.00 0.02 0.01 0.02 0.03 -0.05 0.19 40 7 0.00 0.01 0.00 -0.02 0.03 0.04 0.02 -0.05 0.30 41 6 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.01 0.00 -0.01 42 7 -0.01 0.01 0.00 -0.03 0.03 -0.02 -0.04 0.05 -0.28 43 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.01 -0.03 -0.02 -0.02 -0.05 0.00 0.01 0.01 45 6 -0.02 -0.01 -0.02 -0.07 -0.04 0.01 0.00 0.00 0.03 46 6 -0.02 -0.01 0.01 -0.08 -0.02 0.06 -0.01 0.00 0.03 47 6 -0.01 0.00 0.01 -0.02 0.01 0.01 0.01 0.01 -0.02 48 6 -0.01 0.00 0.01 -0.02 0.01 0.01 0.01 0.01 -0.03 49 7 0.00 -0.01 0.00 0.01 0.04 -0.06 0.01 0.04 -0.05 50 6 -0.03 -0.01 -0.02 -0.07 -0.05 -0.03 0.01 0.00 0.02 51 7 -0.02 -0.02 -0.01 -0.06 -0.06 0.00 0.01 0.00 0.00 52 6 -0.02 -0.01 0.00 -0.05 -0.06 -0.01 0.01 0.00 -0.02 53 6 -0.02 0.00 0.00 -0.06 -0.03 -0.04 0.01 0.00 -0.02 54 7 -0.03 0.00 -0.02 -0.06 -0.03 -0.06 0.01 0.00 0.01 55 6 0.00 -0.02 0.01 0.00 -0.07 0.00 0.00 0.00 -0.01 56 6 0.01 0.00 -0.01 0.03 -0.03 -0.01 0.00 -0.01 0.01 57 6 0.00 0.02 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.01 58 6 -0.02 0.01 0.00 -0.04 0.01 -0.01 0.01 -0.02 -0.02 59 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 6 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.02 61 6 0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 62 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 0.01 63 6 0.01 0.00 0.01 0.03 0.02 0.01 -0.01 0.00 -0.02 64 6 0.02 0.00 0.01 0.04 0.01 0.02 -0.01 0.01 -0.02 65 6 0.02 0.00 0.00 0.04 -0.01 0.02 -0.02 -0.01 0.01 66 8 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 0.01 0.01 67 13 0.00 0.01 -0.02 0.03 -0.01 -0.04 0.00 0.02 0.01 68 8 -0.01 0.02 0.01 0.04 -0.02 -0.01 0.05 0.00 -0.07 69 8 -0.02 0.11 0.03 -0.01 0.17 0.03 0.01 -0.03 0.02 70 8 0.03 -0.05 -0.01 0.32 0.04 0.04 -0.02 0.00 0.02 71 7 0.02 -0.02 -0.01 0.10 -0.01 0.01 -0.02 0.01 0.03 72 8 0.01 0.00 -0.04 -0.02 0.02 -0.16 -0.02 0.02 0.02 73 8 0.00 -0.01 0.04 -0.02 -0.03 0.13 -0.02 0.02 0.03 74 1 0.02 -0.03 0.02 0.02 0.01 0.05 0.01 -0.01 0.00 75 1 0.01 -0.04 0.05 0.00 -0.01 0.02 0.00 -0.02 0.00 76 1 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 0.00 0.01 0.01 77 1 0.01 -0.03 -0.05 0.00 -0.01 0.00 0.02 0.00 0.01 78 1 -0.03 -0.03 -0.02 -0.02 -0.02 -0.05 0.00 0.01 0.03 79 1 -0.02 0.00 -0.05 0.10 0.05 0.20 -0.02 -0.01 -0.03 80 1 0.00 0.04 0.04 -0.13 -0.02 -0.10 0.00 0.01 0.01 81 1 0.03 0.05 0.02 -0.09 0.00 -0.13 0.02 0.02 0.02 82 1 0.27 0.22 0.16 -0.05 -0.07 -0.07 0.00 0.00 0.00 83 1 0.18 0.13 0.11 -0.03 -0.01 -0.02 0.01 -0.01 0.00 84 1 0.25 0.20 0.16 -0.08 -0.10 -0.04 0.00 0.00 -0.01 85 1 -0.19 -0.17 -0.14 0.04 -0.03 0.02 0.00 0.00 0.00 86 1 -0.20 -0.17 -0.14 0.11 0.00 0.02 0.00 0.00 0.00 87 1 -0.04 0.07 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.01 88 1 -0.02 0.05 -0.01 0.00 -0.02 0.06 0.00 0.01 -0.02 89 1 -0.01 0.06 -0.02 -0.04 0.06 0.02 0.00 0.01 -0.02 90 1 0.04 -0.06 0.03 -0.05 0.08 0.02 0.01 -0.03 0.00 91 1 0.02 -0.03 0.00 0.00 -0.01 0.06 0.01 -0.01 -0.01 92 1 0.01 0.01 0.00 0.04 0.03 -0.01 -0.03 0.04 -0.28 93 1 0.01 0.02 0.00 0.03 0.07 -0.02 -0.04 0.06 -0.31 94 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.02 -0.06 0.23 95 1 0.01 0.00 0.00 0.04 -0.01 0.04 0.06 -0.09 0.38 96 1 0.00 0.01 0.00 -0.01 0.03 0.05 0.04 -0.08 0.41 97 1 0.01 -0.02 -0.04 0.00 -0.04 -0.09 0.01 0.02 0.00 98 1 -0.03 -0.01 0.01 -0.13 -0.01 0.08 -0.01 0.00 0.05 99 1 -0.02 -0.01 0.02 -0.01 0.01 0.01 0.03 0.02 -0.05 100 1 0.01 -0.03 0.02 0.03 -0.12 0.02 0.00 0.01 -0.01 101 1 0.02 0.00 -0.01 0.06 -0.03 0.00 -0.01 -0.02 0.03 102 1 0.01 0.03 -0.02 0.02 0.04 -0.01 0.00 -0.03 0.02 103 1 -0.02 0.02 0.00 -0.06 0.05 0.02 0.02 -0.03 -0.02 104 1 0.00 0.00 -0.01 -0.01 -0.07 0.05 0.00 -0.04 0.04 105 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 106 1 0.01 0.00 0.02 0.03 0.03 0.01 0.00 0.01 -0.03 107 1 0.02 0.00 0.02 0.04 0.02 0.02 -0.01 0.01 -0.03 108 1 0.03 0.00 0.00 0.06 -0.02 0.02 -0.03 -0.01 0.01 109 1 0.01 -0.02 0.00 0.03 0.01 -0.03 0.01 0.04 -0.01 110 1 -0.01 0.02 0.01 0.03 -0.04 -0.01 0.01 -0.02 -0.18 111 1 0.00 0.02 0.01 0.08 -0.03 0.00 0.07 -0.08 -0.06 112 1 -0.22 0.07 -0.12 0.13 0.43 0.18 -0.09 -0.11 -0.07 113 1 0.18 0.11 0.03 -0.19 0.06 0.21 0.12 0.01 -0.04 52 53 54 A A A Frequencies -- 280.9864 291.7981 306.3429 Red. masses -- 1.8729 5.7080 5.4500 Frc consts -- 0.0871 0.2863 0.3013 IR Inten -- 22.6366 12.7646 26.5002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.08 0.01 2 6 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 -0.07 0.04 3 6 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.03 -0.03 0.04 4 6 -0.01 0.00 0.00 -0.02 -0.01 0.02 -0.03 -0.02 0.04 5 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.03 6 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.06 0.00 7 7 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 8 6 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 9 7 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.04 -0.03 0.01 10 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.03 -0.02 11 6 0.01 0.00 0.01 0.00 0.01 -0.02 0.03 0.04 -0.05 12 6 -0.01 0.00 -0.01 0.01 0.02 0.00 0.02 0.05 -0.02 13 6 -0.01 0.00 -0.02 -0.01 0.05 0.01 -0.03 0.10 -0.06 14 6 -0.01 0.01 -0.01 -0.01 0.06 0.00 -0.02 0.11 -0.04 15 6 0.00 0.01 -0.01 0.01 0.05 0.01 0.04 0.11 0.01 16 7 -0.01 0.01 -0.01 -0.02 0.06 -0.02 -0.01 0.09 -0.04 17 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.02 0.02 18 7 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.02 19 6 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.03 0.01 20 6 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.03 0.00 21 7 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.02 22 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.02 23 6 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.00 -0.01 24 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 25 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 26 6 0.00 -0.01 0.00 -0.01 0.04 -0.01 -0.02 0.07 -0.04 27 6 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.02 -0.07 0.01 28 6 -0.01 0.01 -0.01 0.02 -0.03 0.00 0.01 -0.05 0.02 29 6 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.06 0.03 30 6 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.02 0.05 -0.03 31 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.04 32 6 0.00 0.00 -0.01 0.02 -0.03 0.01 0.03 -0.07 0.00 33 8 -0.03 0.04 -0.02 0.01 -0.03 0.00 -0.06 0.05 -0.03 34 6 0.01 0.00 0.01 0.00 -0.07 0.01 0.00 0.02 0.01 35 6 0.00 0.00 0.01 -0.02 -0.02 0.04 0.01 0.01 0.01 36 6 -0.01 0.00 0.00 -0.06 -0.01 0.00 0.01 0.01 0.00 37 6 -0.01 0.00 0.01 -0.06 -0.03 0.04 0.01 0.00 0.01 38 6 -0.01 0.00 -0.01 -0.05 -0.08 -0.02 0.00 0.02 0.00 39 6 0.00 0.00 -0.01 -0.02 -0.08 -0.06 0.00 0.02 -0.01 40 7 -0.01 0.01 -0.02 -0.07 0.00 -0.09 0.00 0.02 -0.02 41 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 42 7 0.00 0.00 0.02 -0.03 -0.02 0.07 0.01 -0.01 0.03 43 6 0.00 0.00 0.00 0.03 0.02 -0.02 -0.01 -0.01 0.03 44 6 0.00 0.00 -0.02 0.09 0.04 -0.13 -0.02 0.00 0.13 45 6 -0.01 -0.01 0.01 0.01 0.02 0.03 0.03 0.01 0.02 46 6 -0.03 0.00 0.03 -0.06 0.05 0.17 0.10 0.00 -0.13 47 6 0.00 0.01 0.01 0.01 0.10 0.04 0.03 -0.05 -0.04 48 6 -0.01 0.01 0.01 0.01 0.08 0.07 0.02 -0.04 -0.04 49 7 0.01 0.03 -0.03 0.08 0.21 -0.17 -0.03 -0.14 0.11 50 6 -0.01 -0.01 0.00 0.03 0.00 0.02 -0.01 -0.01 0.04 51 7 -0.02 0.00 -0.10 0.04 -0.01 0.10 -0.03 0.00 -0.01 52 6 -0.01 -0.01 -0.03 0.04 0.00 0.01 -0.04 0.00 -0.04 53 6 -0.01 -0.02 0.05 0.05 0.00 -0.05 -0.04 -0.01 -0.01 54 7 -0.01 -0.03 0.11 0.04 0.01 -0.08 -0.02 -0.03 0.05 55 6 0.00 -0.02 0.03 0.01 0.01 -0.05 -0.01 -0.01 -0.02 56 6 0.01 -0.02 0.05 0.00 -0.02 -0.03 0.02 0.02 0.04 57 6 -0.01 0.01 -0.05 0.02 -0.06 0.05 0.00 0.04 0.01 58 6 -0.02 0.00 -0.03 0.04 -0.05 0.01 -0.03 0.04 -0.03 59 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 60 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 61 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.02 0.01 62 6 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.01 0.00 -0.01 63 6 0.01 0.01 0.00 0.00 0.03 -0.02 -0.03 -0.02 -0.01 64 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.01 -0.02 65 6 0.01 -0.01 0.01 0.00 -0.04 0.02 -0.03 0.02 -0.01 66 8 0.00 -0.01 0.00 -0.02 -0.04 0.01 0.00 0.05 0.00 67 13 0.05 0.03 0.05 -0.03 0.00 0.01 -0.04 -0.03 0.03 68 8 0.01 -0.01 -0.02 0.08 -0.08 -0.18 0.22 -0.10 -0.13 69 8 0.02 -0.02 0.04 -0.01 -0.03 -0.01 -0.02 0.00 -0.02 70 8 0.03 0.01 0.00 -0.06 0.01 0.05 0.02 0.04 0.04 71 7 0.01 0.01 -0.01 -0.05 0.03 0.07 -0.02 0.03 0.05 72 8 0.00 0.01 -0.02 -0.05 0.04 0.07 -0.05 0.03 0.02 73 8 0.00 0.00 0.00 -0.03 0.05 0.04 -0.02 0.03 0.03 74 1 0.01 -0.01 0.01 0.01 -0.04 0.01 0.02 -0.09 -0.01 75 1 0.00 -0.02 0.00 0.00 -0.05 0.02 0.00 -0.11 0.05 76 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 77 1 0.01 0.00 0.01 0.02 -0.02 -0.01 0.03 -0.05 -0.02 78 1 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.03 -0.01 0.03 79 1 0.01 0.01 0.02 -0.02 0.00 -0.04 0.01 0.04 -0.07 80 1 -0.02 0.00 -0.02 -0.02 0.06 0.03 -0.07 0.09 -0.08 81 1 0.00 0.01 -0.01 0.03 0.08 0.01 0.09 0.17 0.02 82 1 -0.01 -0.01 0.00 0.02 0.01 0.00 0.05 0.01 0.02 83 1 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.03 -0.05 -0.02 84 1 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.05 0.01 -0.01 85 1 0.00 0.00 -0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 86 1 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 87 1 0.01 -0.04 0.01 -0.02 0.06 -0.02 -0.08 0.15 -0.05 88 1 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.06 0.03 89 1 0.01 -0.01 0.00 -0.02 0.06 -0.05 -0.05 0.13 -0.06 90 1 -0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.03 0.10 -0.07 91 1 0.00 0.00 -0.01 0.02 -0.03 0.01 0.04 -0.09 0.00 92 1 0.01 0.00 0.02 0.04 -0.07 0.04 0.00 0.02 0.03 93 1 0.01 0.01 0.02 0.00 0.01 0.07 0.01 0.01 0.02 94 1 -0.01 -0.01 -0.01 -0.08 -0.12 -0.05 0.00 0.02 -0.01 95 1 0.00 0.00 -0.02 -0.02 -0.08 -0.12 0.00 0.02 -0.03 96 1 -0.01 0.01 -0.02 -0.07 -0.02 -0.10 0.01 0.02 -0.02 97 1 0.01 0.00 -0.05 0.15 0.09 -0.27 -0.06 0.01 0.21 98 1 -0.04 0.00 0.04 -0.13 0.05 0.25 0.17 0.00 -0.20 99 1 0.00 0.01 0.01 0.01 0.09 0.11 0.02 -0.05 -0.05 100 1 0.01 -0.04 0.05 0.00 0.04 -0.07 0.01 -0.04 -0.01 101 1 0.02 -0.02 0.09 -0.03 -0.02 -0.06 0.04 0.01 0.08 102 1 -0.01 0.03 -0.11 0.02 -0.09 0.11 0.01 0.05 0.02 103 1 -0.04 0.02 -0.11 0.07 -0.09 0.04 -0.04 0.06 -0.04 104 1 -0.01 -0.03 0.03 -0.09 -0.20 0.21 0.08 0.17 -0.17 105 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.02 0.00 -0.01 106 1 0.01 0.01 0.00 0.02 0.07 -0.06 -0.03 -0.04 -0.01 107 1 0.01 0.01 0.00 0.02 0.03 -0.02 -0.03 -0.01 -0.03 108 1 0.01 -0.01 0.01 0.00 -0.06 0.05 -0.05 0.04 -0.03 109 1 0.01 0.01 -0.02 0.03 0.08 -0.12 -0.03 -0.04 0.08 110 1 0.01 -0.01 -0.01 0.12 -0.10 -0.19 0.18 -0.18 -0.17 111 1 -0.01 -0.02 -0.02 0.11 -0.18 -0.18 0.22 -0.20 -0.15 112 1 -0.40 -0.46 -0.35 0.04 -0.03 0.02 0.10 -0.01 0.07 113 1 0.56 0.13 -0.23 -0.04 -0.03 -0.01 -0.07 0.00 -0.02 55 56 57 A A A Frequencies -- 309.8949 312.6966 314.7903 Red. masses -- 5.2363 5.5395 4.2099 Frc consts -- 0.2963 0.3191 0.2458 IR Inten -- 0.9082 7.7741 13.2931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.01 -0.08 -0.01 0.00 0.03 -0.03 2 6 -0.01 0.01 -0.06 0.01 -0.06 0.06 0.00 0.03 0.00 3 6 0.00 -0.02 -0.07 -0.02 -0.01 0.07 0.01 0.03 0.01 4 6 0.01 -0.01 -0.06 -0.02 -0.02 0.06 0.01 0.02 0.00 5 6 -0.01 -0.02 -0.06 0.00 -0.01 0.06 0.01 0.03 0.00 6 6 -0.01 0.02 0.04 0.01 -0.06 -0.01 0.00 0.03 -0.02 7 7 0.03 0.01 0.03 -0.03 -0.02 -0.01 0.00 0.01 -0.01 8 6 0.03 0.03 0.09 -0.03 -0.02 -0.05 -0.01 -0.01 -0.03 9 7 0.04 0.04 0.04 -0.04 -0.04 -0.02 0.00 0.00 -0.02 10 6 -0.04 0.02 0.07 0.03 0.02 -0.04 0.01 -0.03 -0.02 11 6 -0.09 -0.04 0.06 0.05 0.05 -0.05 0.04 0.00 0.02 12 6 -0.06 -0.04 0.06 0.03 0.06 -0.03 0.01 -0.02 -0.03 13 6 0.00 0.06 0.21 -0.04 0.08 -0.11 0.01 -0.10 -0.08 14 6 -0.06 0.04 0.04 -0.01 0.09 -0.04 0.04 -0.10 0.00 15 6 -0.11 0.02 -0.03 0.05 0.10 0.02 0.03 -0.09 0.00 16 7 -0.08 0.04 -0.01 -0.01 0.07 -0.03 0.06 -0.07 0.04 17 6 -0.07 -0.06 -0.07 0.05 0.04 0.04 0.01 0.01 0.01 18 7 -0.01 -0.05 -0.08 0.02 0.02 0.04 -0.01 0.02 0.03 19 6 0.08 0.05 -0.02 -0.03 -0.04 0.00 -0.03 0.00 0.02 20 6 0.09 0.06 -0.01 -0.03 -0.05 0.00 -0.03 0.00 0.01 21 7 -0.02 -0.01 -0.06 0.03 0.00 0.03 -0.01 0.00 0.01 22 6 0.06 0.05 0.02 -0.01 -0.05 -0.03 -0.03 0.00 0.01 23 6 -0.01 -0.06 0.00 0.04 0.01 -0.01 -0.02 0.03 0.00 24 6 -0.01 -0.10 -0.01 0.04 0.02 0.00 -0.02 0.04 0.01 25 6 0.10 -0.02 0.01 -0.03 -0.02 -0.01 -0.04 0.03 0.00 26 6 -0.03 0.02 0.00 -0.03 0.03 -0.01 0.06 -0.04 0.03 27 6 0.01 -0.01 0.01 0.00 -0.05 0.03 -0.01 0.05 -0.02 28 6 0.03 -0.01 -0.02 -0.02 -0.02 0.03 0.00 0.04 -0.01 29 6 0.04 -0.01 -0.02 0.00 -0.04 0.07 -0.02 0.05 -0.03 30 6 0.03 0.02 -0.03 -0.02 0.04 0.03 0.00 -0.04 0.02 31 6 0.03 0.02 -0.01 -0.03 0.05 0.01 -0.01 -0.04 0.02 32 6 0.04 -0.01 0.00 0.00 -0.04 0.03 -0.04 0.05 -0.01 33 8 0.02 0.03 -0.04 -0.07 0.10 -0.03 0.02 -0.06 0.04 34 6 0.00 0.03 0.00 -0.01 0.03 -0.01 0.00 0.04 -0.01 35 6 0.02 0.01 0.02 0.02 0.00 0.00 0.02 0.01 0.03 36 6 0.03 0.00 0.01 0.04 0.00 0.02 0.02 0.01 0.03 37 6 0.03 0.01 0.02 0.04 0.01 0.00 0.02 0.00 0.03 38 6 0.02 0.03 0.02 0.03 0.04 0.02 0.01 0.03 0.03 39 6 0.01 0.04 -0.01 0.01 0.04 0.01 0.00 0.04 -0.02 40 7 0.02 0.01 -0.02 0.03 0.00 0.01 0.01 0.02 -0.03 41 6 0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.01 -0.04 42 7 0.01 0.00 0.00 0.01 0.01 -0.04 0.01 0.00 -0.01 43 6 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 44 6 -0.03 -0.02 0.01 -0.04 -0.02 -0.07 -0.02 -0.01 0.00 45 6 -0.02 -0.02 0.00 -0.05 -0.04 0.00 -0.02 -0.02 0.01 46 6 0.02 -0.04 -0.09 -0.05 -0.06 -0.02 0.02 -0.04 -0.08 47 6 -0.01 -0.05 -0.03 -0.03 -0.04 -0.01 -0.01 -0.06 -0.03 48 6 -0.04 -0.05 0.04 -0.07 -0.04 0.07 -0.05 -0.06 0.05 49 7 -0.02 -0.04 -0.02 0.00 0.04 -0.11 0.00 -0.01 -0.06 50 6 -0.02 -0.02 0.05 0.00 -0.01 0.05 -0.01 -0.02 0.06 51 7 -0.01 -0.02 0.11 0.02 -0.02 0.11 -0.01 -0.03 0.12 52 6 -0.01 0.00 -0.02 0.02 0.01 -0.02 -0.01 0.00 -0.04 53 6 -0.02 0.02 -0.08 0.01 0.03 -0.08 -0.01 0.02 -0.11 54 7 -0.02 0.02 -0.06 0.01 0.03 -0.06 -0.01 0.01 -0.07 55 6 -0.01 0.01 -0.08 -0.01 0.02 -0.07 -0.02 0.01 -0.09 56 6 0.00 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 57 6 0.00 0.00 0.08 -0.01 -0.03 0.07 0.00 -0.01 0.08 58 6 -0.01 0.02 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.04 59 6 0.00 -0.03 0.01 -0.02 -0.06 0.04 -0.01 -0.05 0.03 60 6 0.00 0.03 -0.01 0.01 0.05 -0.03 0.00 0.05 -0.02 61 6 0.01 0.03 -0.01 0.03 0.04 -0.02 0.01 0.04 -0.01 62 6 0.02 0.02 -0.02 0.03 0.03 -0.03 0.02 0.03 -0.03 63 6 0.00 -0.02 0.01 0.01 -0.03 0.03 -0.01 -0.03 0.01 64 6 -0.01 -0.01 0.01 0.00 -0.02 0.02 -0.02 -0.02 0.01 65 6 0.00 0.03 -0.02 0.01 0.04 -0.02 -0.01 0.04 -0.03 66 8 0.01 0.00 0.04 0.01 -0.03 0.07 0.00 0.00 0.06 67 13 -0.01 0.01 -0.04 0.04 0.00 0.02 -0.01 -0.01 0.04 68 8 0.03 0.05 -0.06 -0.12 0.06 0.14 0.08 -0.10 -0.07 69 8 0.08 -0.13 0.10 0.06 -0.12 0.06 0.01 0.15 0.04 70 8 -0.01 -0.02 0.01 0.00 -0.01 -0.05 0.00 0.03 0.01 71 7 -0.01 0.00 0.01 0.02 -0.01 -0.06 -0.01 0.02 0.02 72 8 -0.01 0.02 0.00 0.04 -0.02 -0.04 -0.02 0.01 0.02 73 8 -0.01 0.01 0.02 0.03 -0.02 -0.06 -0.01 0.02 0.00 74 1 0.01 0.07 0.11 0.00 -0.10 -0.06 0.00 0.02 -0.04 75 1 -0.01 0.04 -0.07 0.01 -0.09 0.07 0.00 0.04 0.00 76 1 -0.01 -0.05 -0.06 0.00 0.01 0.05 0.01 0.03 0.00 77 1 0.00 0.04 0.10 0.02 -0.06 -0.06 -0.01 0.02 -0.03 78 1 0.03 0.01 0.06 -0.03 -0.02 0.00 -0.01 0.01 -0.05 79 1 -0.11 -0.06 0.01 0.04 0.06 -0.05 0.08 0.01 0.08 80 1 0.01 0.10 0.33 -0.08 0.06 -0.16 0.04 -0.12 -0.13 81 1 -0.16 -0.02 -0.12 0.11 0.16 0.05 0.02 -0.11 0.02 82 1 -0.01 -0.01 -0.06 0.04 0.00 0.03 -0.02 0.00 0.02 83 1 0.03 0.09 0.03 0.01 -0.07 -0.03 -0.02 -0.01 0.00 84 1 -0.08 -0.11 0.00 0.08 0.04 0.00 -0.01 0.04 -0.01 85 1 -0.07 -0.17 -0.04 0.07 0.07 0.01 -0.01 0.06 0.01 86 1 0.14 -0.06 0.00 -0.05 0.00 -0.01 -0.05 0.04 0.01 87 1 -0.02 0.02 -0.02 -0.06 0.07 0.00 0.08 -0.07 0.05 88 1 0.03 -0.01 -0.01 0.00 -0.05 0.08 -0.01 0.05 -0.05 89 1 0.02 0.04 -0.05 -0.04 0.09 0.01 0.02 -0.11 0.04 90 1 0.01 0.03 -0.02 -0.04 0.11 -0.02 0.01 -0.10 0.05 91 1 0.05 -0.02 -0.01 0.01 -0.06 0.03 -0.05 0.08 0.00 92 1 -0.01 0.03 -0.01 -0.03 0.04 -0.04 -0.01 0.04 -0.04 93 1 0.01 -0.01 0.02 0.00 -0.02 -0.01 0.01 0.00 0.04 94 1 0.03 0.05 0.02 0.04 0.06 0.02 0.02 0.04 0.04 95 1 0.00 0.05 -0.03 0.00 0.05 0.01 0.00 0.04 -0.06 96 1 0.02 0.03 -0.03 0.03 0.02 -0.01 0.01 0.04 -0.04 97 1 -0.03 -0.03 0.01 -0.01 -0.04 -0.12 -0.02 0.00 -0.01 98 1 0.06 -0.03 -0.15 -0.04 -0.05 -0.05 0.07 -0.04 -0.14 99 1 -0.07 -0.07 0.08 -0.12 -0.06 0.12 -0.09 -0.08 0.10 100 1 -0.01 0.02 -0.12 -0.03 0.05 -0.10 -0.02 0.02 -0.11 101 1 0.01 0.01 0.02 -0.03 -0.01 0.01 0.00 -0.01 0.04 102 1 0.02 -0.01 0.19 0.00 -0.06 0.16 0.01 -0.04 0.19 103 1 -0.01 0.01 -0.01 0.02 -0.04 -0.02 0.00 0.00 -0.05 104 1 0.01 -0.07 0.05 -0.04 -0.26 0.22 -0.01 -0.17 0.14 105 1 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 0.02 -0.02 106 1 -0.01 -0.06 0.04 0.00 -0.07 0.06 -0.02 -0.08 0.05 107 1 -0.03 -0.04 0.02 -0.02 -0.06 0.05 -0.04 -0.06 0.03 108 1 -0.01 0.04 -0.02 0.01 0.04 -0.02 -0.02 0.06 -0.03 109 1 0.01 0.01 0.04 0.03 0.06 0.01 0.01 0.04 0.04 110 1 0.01 0.03 -0.04 -0.10 0.10 0.16 0.09 -0.11 -0.10 111 1 0.00 0.03 -0.06 -0.16 0.15 0.14 0.09 -0.16 -0.07 112 1 -0.09 -0.30 -0.06 0.09 -0.20 0.07 -0.27 -0.09 -0.20 113 1 0.27 -0.06 -0.01 0.02 -0.07 -0.01 0.42 0.20 -0.06 58 59 60 A A A Frequencies -- 323.9957 329.3840 332.4994 Red. masses -- 3.4641 6.7905 5.6347 Frc consts -- 0.2142 0.4341 0.3670 IR Inten -- 7.8154 17.3991 0.7753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.02 -0.01 0.03 0.01 -0.03 -0.11 2 6 0.00 0.00 0.01 -0.02 -0.04 -0.03 0.02 0.03 0.12 3 6 0.00 0.00 0.01 -0.04 -0.02 -0.03 -0.02 0.07 0.13 4 6 0.00 0.00 0.01 -0.04 -0.02 -0.02 -0.03 0.05 0.10 5 6 0.00 0.01 0.01 -0.02 -0.01 -0.04 0.03 0.10 0.11 6 6 0.00 0.00 -0.01 0.02 0.00 0.02 0.02 0.00 -0.09 7 7 -0.01 0.00 -0.01 -0.01 0.02 0.04 -0.07 0.00 -0.09 8 6 -0.01 -0.01 -0.02 0.01 0.02 0.06 -0.06 -0.06 -0.17 9 7 -0.01 -0.01 -0.01 0.00 0.01 0.05 -0.07 -0.06 -0.12 10 6 0.01 0.00 -0.01 0.03 0.01 0.00 0.09 -0.02 0.00 11 6 0.02 0.01 0.02 0.03 0.01 0.01 0.15 -0.01 0.17 12 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.05 0.07 13 6 -0.01 0.00 -0.02 0.03 0.05 0.05 0.00 -0.03 0.06 14 6 0.00 0.01 0.00 0.01 0.04 0.00 0.06 0.02 0.07 15 6 0.00 0.00 -0.01 -0.02 0.00 -0.08 0.10 0.00 0.02 16 7 0.02 0.01 0.02 0.05 0.02 0.03 0.02 0.04 0.01 17 6 -0.01 -0.01 0.00 -0.06 -0.06 -0.04 -0.11 -0.10 -0.08 18 7 0.00 0.00 0.00 -0.05 -0.04 -0.03 -0.07 -0.07 -0.08 19 6 0.00 0.00 0.00 0.03 0.03 0.03 0.06 0.08 0.00 20 6 0.00 0.00 0.00 0.04 0.03 0.04 0.07 0.10 0.01 21 7 -0.01 -0.01 0.00 -0.04 -0.04 -0.02 -0.08 -0.02 -0.06 22 6 0.00 0.00 0.00 0.05 0.04 0.03 0.05 0.11 0.06 23 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.08 -0.03 0.00 24 6 0.00 0.00 0.00 -0.04 -0.03 -0.03 -0.08 -0.05 -0.01 25 6 0.01 0.00 0.00 0.04 0.04 0.03 0.08 0.07 0.04 26 6 0.02 0.01 0.02 0.02 0.09 -0.02 -0.01 0.01 0.01 27 6 0.01 0.00 0.02 0.04 -0.05 0.00 -0.02 -0.03 -0.02 28 6 0.01 0.01 0.00 0.03 -0.03 -0.01 -0.02 -0.03 -0.01 29 6 0.01 0.00 0.01 0.04 -0.05 -0.01 0.00 -0.01 0.01 30 6 0.00 0.00 0.01 -0.01 0.02 -0.05 0.02 0.02 -0.01 31 6 -0.01 0.01 0.01 -0.01 0.01 -0.04 0.03 0.01 -0.02 32 6 0.00 0.00 0.02 0.03 -0.06 0.00 0.02 -0.02 -0.03 33 8 -0.03 0.04 -0.02 -0.07 0.05 -0.04 -0.03 -0.01 -0.02 34 6 0.00 -0.03 0.02 -0.05 -0.01 -0.08 0.01 0.01 0.01 35 6 -0.02 0.00 -0.04 -0.02 -0.06 0.07 0.00 0.01 -0.02 36 6 -0.03 0.00 -0.03 0.03 -0.05 0.09 0.00 0.01 -0.02 37 6 -0.03 0.00 -0.03 0.03 -0.05 0.05 0.00 0.01 -0.01 38 6 -0.02 -0.02 -0.04 0.02 -0.03 0.09 0.00 0.01 -0.02 39 6 0.00 -0.04 0.02 -0.04 -0.01 -0.04 0.00 0.01 0.01 40 7 -0.01 -0.02 0.04 0.01 0.00 -0.05 0.00 0.00 0.01 41 6 0.00 -0.01 0.05 -0.02 0.03 -0.14 0.00 0.00 0.03 42 7 -0.01 0.00 0.02 -0.01 -0.02 -0.14 0.00 0.00 0.02 43 6 0.02 0.01 -0.01 -0.06 0.06 -0.02 0.00 -0.01 0.01 44 6 0.03 0.01 -0.05 -0.04 0.08 0.07 0.00 -0.01 0.00 45 6 0.02 0.02 -0.04 0.03 0.06 0.05 -0.01 -0.01 0.00 46 6 0.01 0.06 -0.01 0.04 0.10 0.00 -0.01 -0.02 0.01 47 6 0.01 0.06 0.01 -0.02 0.07 0.04 0.00 -0.02 -0.01 48 6 0.03 0.06 -0.02 -0.08 0.08 0.05 0.01 -0.01 -0.02 49 7 -0.02 -0.03 0.12 0.01 0.05 -0.01 0.00 -0.01 -0.01 50 6 -0.02 -0.01 0.01 0.03 0.02 0.01 0.00 0.00 -0.01 51 7 -0.02 -0.02 0.13 0.02 0.02 -0.02 0.00 0.01 -0.02 52 6 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 53 6 -0.02 0.00 -0.08 0.03 -0.04 0.01 0.00 0.01 0.02 54 7 -0.01 0.01 -0.12 0.03 -0.04 0.03 0.00 0.01 0.01 55 6 0.00 0.00 -0.07 0.03 -0.02 0.02 0.00 0.01 0.02 56 6 0.01 0.01 -0.03 0.02 -0.03 0.00 -0.01 0.01 0.00 57 6 0.02 -0.01 0.08 0.03 -0.04 -0.04 -0.01 0.01 -0.01 58 6 -0.01 0.01 0.00 0.03 -0.04 -0.01 0.00 0.00 0.01 59 6 0.02 0.11 -0.08 -0.02 -0.03 0.04 0.00 -0.02 0.01 60 6 -0.01 -0.08 0.04 0.01 0.01 -0.03 0.00 0.01 0.00 61 6 -0.01 -0.07 0.03 0.01 0.01 -0.03 0.00 0.01 0.00 62 6 -0.02 -0.05 0.05 0.01 0.02 -0.02 0.00 0.01 -0.01 63 6 0.02 0.05 -0.03 0.00 -0.01 0.03 0.00 -0.01 0.00 64 6 0.03 0.03 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 65 6 0.01 -0.07 0.05 0.02 0.02 -0.03 0.00 0.01 -0.01 66 8 0.01 0.02 -0.09 -0.01 -0.04 0.01 0.00 0.00 0.01 67 13 -0.02 -0.06 0.01 -0.04 -0.14 0.04 0.01 0.01 0.00 68 8 -0.02 -0.03 0.08 0.02 -0.10 0.21 0.00 -0.01 -0.02 69 8 0.04 0.03 0.06 -0.09 0.18 -0.07 0.00 -0.03 -0.01 70 8 0.00 0.02 -0.02 -0.03 0.06 -0.03 -0.02 -0.01 0.00 71 7 0.00 0.00 -0.03 0.00 0.01 -0.04 -0.01 0.00 0.00 72 8 0.02 -0.01 -0.01 0.03 -0.03 0.02 0.00 0.00 0.01 73 8 0.01 -0.01 -0.04 0.01 -0.01 -0.09 0.00 0.00 0.00 74 1 0.00 -0.01 -0.02 0.05 0.00 0.08 -0.01 -0.10 -0.25 75 1 0.00 0.00 0.02 -0.02 -0.06 -0.02 0.03 -0.02 0.16 76 1 0.00 0.01 0.02 -0.02 0.01 -0.06 0.04 0.17 0.13 77 1 0.00 -0.01 -0.02 0.05 0.02 0.05 0.00 -0.03 -0.22 78 1 -0.01 -0.01 -0.02 -0.01 0.02 0.01 -0.08 -0.02 -0.20 79 1 0.04 0.01 0.05 0.05 0.00 0.02 0.22 -0.06 0.25 80 1 -0.02 0.00 -0.03 0.05 0.07 0.11 -0.08 -0.06 -0.02 81 1 0.00 0.01 -0.02 -0.05 -0.01 -0.15 0.07 -0.01 -0.06 82 1 0.00 0.00 0.00 -0.02 -0.04 -0.03 -0.12 -0.05 -0.08 83 1 0.01 0.01 0.00 0.07 0.04 0.04 0.03 0.16 0.09 84 1 -0.01 -0.01 -0.01 -0.07 -0.06 -0.06 -0.17 -0.09 -0.03 85 1 -0.01 -0.01 -0.01 -0.09 -0.07 -0.07 -0.17 -0.15 -0.05 86 1 0.01 0.01 0.00 0.03 0.05 0.04 0.12 0.05 0.04 87 1 0.01 0.03 0.01 -0.07 0.22 -0.06 -0.02 0.02 0.04 88 1 0.02 0.00 0.00 0.05 -0.05 -0.03 -0.01 -0.01 0.04 89 1 -0.01 -0.01 0.00 -0.04 0.08 -0.08 0.02 0.05 0.00 90 1 -0.02 0.03 0.01 -0.04 0.06 -0.06 0.04 0.02 -0.03 91 1 0.00 0.00 0.02 0.03 -0.07 0.01 0.03 -0.04 -0.06 92 1 0.02 -0.04 0.06 -0.08 0.01 -0.20 0.01 0.00 0.04 93 1 -0.01 0.01 -0.04 -0.04 -0.10 0.06 0.00 0.01 -0.02 94 1 -0.03 -0.04 -0.05 0.04 -0.01 0.13 0.00 0.01 -0.03 95 1 0.01 -0.05 0.06 -0.06 0.02 -0.10 0.01 0.00 0.03 96 1 -0.01 -0.03 0.05 0.02 0.00 -0.01 0.00 0.00 0.00 97 1 0.02 0.00 -0.02 -0.06 0.14 0.10 0.00 -0.02 -0.01 98 1 -0.04 0.07 0.02 0.06 0.11 -0.06 -0.01 -0.03 0.03 99 1 0.05 0.08 0.01 -0.08 0.07 0.03 0.01 -0.02 -0.03 100 1 0.00 -0.01 -0.13 0.03 -0.03 0.04 0.00 0.01 0.02 101 1 0.02 0.01 -0.06 0.01 -0.03 0.00 -0.01 0.01 -0.01 102 1 0.03 -0.01 0.18 0.02 -0.04 -0.07 -0.01 0.01 -0.03 103 1 -0.01 0.01 -0.01 0.03 -0.03 -0.03 0.00 0.00 0.01 104 1 0.05 0.37 -0.32 -0.07 -0.13 0.14 0.00 -0.04 0.03 105 1 -0.04 -0.03 0.03 0.00 0.02 -0.02 0.01 0.00 0.00 106 1 0.04 0.14 -0.09 -0.01 -0.04 0.07 -0.01 -0.02 0.01 107 1 0.06 0.09 -0.05 0.00 -0.03 0.05 -0.01 -0.01 0.00 108 1 0.03 -0.09 0.06 0.04 0.02 -0.03 -0.01 0.01 -0.01 109 1 -0.02 -0.07 -0.01 0.01 0.00 -0.03 0.00 0.01 0.01 110 1 -0.01 -0.02 0.09 0.00 -0.10 0.16 0.01 0.00 -0.01 111 1 -0.04 0.02 0.08 0.01 -0.01 0.20 0.00 -0.01 -0.02 112 1 -0.18 -0.29 -0.16 -0.03 0.11 -0.04 0.05 0.02 0.04 113 1 0.46 0.11 -0.09 0.07 0.16 -0.05 -0.11 -0.04 0.01 61 62 63 A A A Frequencies -- 333.4549 341.6092 342.5302 Red. masses -- 6.1861 5.4545 5.1578 Frc consts -- 0.4053 0.3750 0.3565 IR Inten -- 16.4811 24.9888 23.2338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.03 -0.01 0.02 -0.05 0.01 -0.04 2 6 0.02 0.04 0.04 -0.01 -0.03 -0.01 0.03 0.06 0.03 3 6 0.04 0.02 0.05 -0.04 -0.01 -0.01 0.08 0.01 0.03 4 6 0.03 0.02 0.04 -0.04 -0.01 -0.01 0.07 0.02 0.02 5 6 0.03 0.02 0.06 -0.02 0.00 -0.03 0.04 0.00 0.07 6 6 -0.02 0.00 -0.03 0.02 0.00 0.01 -0.05 -0.01 -0.02 7 7 0.00 -0.02 -0.05 -0.01 0.02 0.03 0.02 -0.05 -0.06 8 6 -0.02 -0.03 -0.08 0.01 0.01 0.03 -0.02 -0.03 -0.07 9 7 -0.01 -0.02 -0.07 -0.01 0.00 0.04 0.01 0.00 -0.08 10 6 -0.02 -0.01 0.00 0.05 0.00 -0.02 -0.09 0.01 0.04 11 6 -0.01 -0.01 0.04 0.05 0.00 -0.03 -0.10 -0.01 0.08 12 6 0.00 -0.01 0.03 0.02 0.00 -0.03 -0.04 -0.01 0.07 13 6 -0.04 -0.04 -0.03 0.04 0.01 0.01 -0.08 -0.02 0.01 14 6 -0.02 -0.01 0.02 0.03 0.00 -0.02 -0.07 0.01 0.03 15 6 0.02 0.01 0.07 0.03 -0.02 -0.05 -0.06 0.05 0.11 16 7 -0.04 0.00 0.00 0.00 0.01 -0.03 -0.04 -0.01 0.02 17 6 0.03 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.04 0.03 18 7 0.04 0.02 0.00 -0.04 -0.02 0.00 0.07 0.02 0.00 19 6 -0.01 -0.01 -0.03 0.00 0.01 0.03 0.01 -0.01 -0.06 20 6 -0.02 -0.01 -0.04 0.01 0.01 0.03 -0.01 -0.02 -0.06 21 7 0.02 0.03 0.00 -0.02 -0.02 0.00 0.03 0.04 0.00 22 6 -0.03 -0.01 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.04 23 6 0.01 0.00 0.02 -0.02 0.01 -0.01 0.03 -0.02 0.03 24 6 0.02 0.00 0.02 -0.03 0.01 -0.02 0.05 -0.03 0.03 25 6 -0.01 -0.03 -0.02 0.00 0.04 0.02 0.01 -0.07 -0.03 26 6 -0.01 -0.03 0.02 0.00 -0.04 0.00 0.00 0.02 0.00 27 6 -0.02 0.03 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.01 28 6 0.00 0.02 0.01 -0.03 0.01 0.01 0.04 0.00 -0.02 29 6 -0.01 0.03 0.00 -0.03 0.00 0.02 0.04 -0.01 -0.03 30 6 0.01 0.00 0.02 -0.01 -0.01 0.02 0.02 0.00 -0.04 31 6 0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 32 6 -0.01 0.03 0.02 -0.01 0.00 -0.01 0.03 0.00 0.01 33 8 0.05 -0.03 0.02 0.00 -0.01 0.02 0.01 0.03 -0.04 34 6 -0.05 -0.02 -0.10 0.03 -0.04 -0.03 0.01 -0.04 0.01 35 6 -0.01 -0.07 0.11 -0.01 0.01 0.02 -0.02 0.00 -0.03 36 6 0.03 -0.05 0.12 -0.08 0.00 0.03 -0.05 0.00 -0.02 37 6 0.03 -0.05 0.10 -0.07 0.02 0.02 -0.04 0.01 -0.02 38 6 0.02 -0.05 0.13 -0.04 -0.07 0.02 -0.03 -0.04 -0.04 39 6 -0.04 -0.01 -0.08 0.02 -0.07 -0.02 0.00 -0.05 0.02 40 7 0.00 0.01 -0.12 -0.06 -0.02 -0.02 -0.03 -0.02 0.04 41 6 -0.02 0.03 -0.18 0.00 0.01 -0.04 0.01 0.00 0.03 42 7 -0.01 0.00 -0.14 -0.02 0.04 -0.02 -0.01 0.01 0.02 43 6 -0.04 0.05 -0.01 0.13 -0.02 -0.05 0.08 0.00 -0.03 44 6 -0.05 0.06 0.11 0.19 0.01 -0.09 0.11 0.03 -0.02 45 6 0.01 0.05 0.05 0.11 0.01 0.02 0.08 0.04 0.00 46 6 0.05 0.13 -0.07 0.14 0.03 -0.06 0.08 0.03 0.02 47 6 -0.02 0.09 0.04 0.09 0.00 0.01 0.05 0.01 0.01 48 6 -0.08 0.09 0.09 0.09 -0.03 0.08 0.09 0.01 -0.05 49 7 -0.01 0.02 0.07 0.06 0.02 0.04 0.04 0.01 0.03 50 6 -0.02 -0.02 0.04 -0.01 -0.05 0.14 0.01 0.01 0.01 51 7 -0.02 -0.02 0.00 -0.06 -0.02 0.04 -0.02 0.03 -0.01 52 6 -0.01 -0.04 -0.02 -0.08 -0.01 -0.11 -0.04 0.01 -0.01 53 6 -0.01 -0.05 0.00 -0.08 0.00 -0.08 -0.03 -0.01 0.01 54 7 -0.01 -0.05 0.03 -0.03 -0.05 0.13 -0.01 -0.02 0.02 55 6 0.04 -0.06 -0.02 -0.02 -0.02 -0.09 -0.01 0.01 0.00 56 6 0.05 -0.05 0.01 0.03 0.01 0.10 0.01 0.04 0.02 57 6 0.04 -0.03 -0.01 0.00 0.05 0.04 0.01 0.04 0.00 58 6 0.00 -0.03 -0.02 -0.06 0.07 -0.11 -0.02 0.04 0.00 59 6 -0.01 0.06 -0.03 0.03 0.01 0.02 -0.01 -0.10 0.13 60 6 0.00 -0.04 0.00 0.00 0.01 0.01 0.01 0.05 -0.03 61 6 0.00 -0.04 0.00 -0.04 0.03 0.01 -0.01 0.07 -0.05 62 6 -0.01 -0.02 0.02 -0.03 0.01 -0.01 0.00 0.06 -0.07 63 6 0.02 0.03 0.00 -0.06 -0.02 -0.03 -0.06 -0.07 0.03 64 6 0.03 0.02 0.01 -0.05 -0.02 -0.03 -0.04 -0.03 0.00 65 6 0.02 -0.03 0.02 -0.04 0.00 -0.02 0.00 0.07 -0.09 66 8 0.01 -0.01 -0.05 -0.05 0.02 0.00 -0.05 -0.04 0.03 67 13 -0.06 0.05 -0.08 0.06 0.04 0.02 -0.07 -0.09 -0.04 68 8 0.00 0.12 -0.07 -0.10 0.06 0.03 -0.01 -0.02 0.07 69 8 0.05 -0.12 0.05 0.00 0.01 0.01 -0.01 0.06 0.00 70 8 0.07 -0.02 0.02 0.01 -0.03 -0.01 0.02 0.02 0.00 71 7 0.02 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.00 -0.01 72 8 -0.01 0.01 -0.04 0.01 -0.01 -0.02 0.01 -0.01 -0.01 73 8 -0.01 -0.01 0.05 0.01 -0.01 0.01 0.00 -0.01 0.00 74 1 -0.05 -0.02 -0.12 0.05 -0.01 0.05 -0.09 0.00 -0.10 75 1 0.02 0.06 0.04 -0.01 -0.07 -0.01 0.03 0.13 0.02 76 1 0.03 0.01 0.08 -0.02 0.04 -0.05 0.04 -0.06 0.11 77 1 -0.05 -0.03 -0.08 0.05 0.02 0.02 -0.09 -0.04 -0.06 78 1 0.00 -0.03 -0.04 -0.01 0.03 -0.01 0.02 -0.05 0.01 79 1 -0.01 -0.01 0.04 0.06 -0.01 -0.03 -0.12 0.00 0.05 80 1 -0.08 -0.06 -0.08 0.07 0.02 0.02 -0.14 -0.02 -0.01 81 1 0.04 0.02 0.12 0.03 -0.02 -0.08 -0.04 0.05 0.17 82 1 0.00 0.03 0.01 -0.02 -0.03 -0.01 0.02 0.06 0.02 83 1 -0.05 0.00 -0.02 0.04 0.01 0.02 -0.07 0.00 -0.04 84 1 0.03 0.02 0.05 -0.03 -0.01 -0.04 0.05 0.00 0.07 85 1 0.05 0.02 0.05 -0.06 -0.01 -0.04 0.09 -0.01 0.06 86 1 0.01 -0.05 -0.03 -0.01 0.05 0.03 0.04 -0.11 -0.05 87 1 0.04 -0.10 0.03 0.03 -0.10 0.04 -0.01 0.04 -0.04 88 1 -0.01 0.03 0.01 -0.03 0.00 0.03 0.04 -0.01 -0.04 89 1 0.02 -0.03 0.03 0.01 -0.02 0.04 0.01 0.00 -0.05 90 1 0.01 -0.03 0.05 0.01 0.00 0.00 -0.02 0.01 -0.01 91 1 -0.01 0.04 0.01 -0.02 0.00 -0.02 0.03 0.00 0.01 92 1 -0.07 0.01 -0.25 0.07 -0.04 -0.06 0.04 -0.05 0.04 93 1 -0.02 -0.10 0.13 0.03 0.08 0.03 0.00 0.04 -0.05 94 1 0.04 -0.04 0.16 -0.08 -0.14 0.02 -0.05 -0.07 -0.06 95 1 -0.07 0.03 -0.20 0.03 -0.09 -0.05 0.01 -0.07 0.05 96 1 0.01 0.00 -0.05 -0.06 -0.07 0.00 -0.03 -0.05 0.03 97 1 -0.07 0.11 0.15 0.18 0.02 -0.08 0.07 0.04 0.04 98 1 0.08 0.16 -0.20 0.17 0.02 -0.07 0.09 0.01 0.07 99 1 -0.07 0.10 0.11 0.05 -0.01 0.22 0.09 0.01 -0.05 100 1 0.06 -0.09 -0.02 0.01 -0.08 -0.09 0.01 -0.03 -0.02 101 1 0.06 -0.06 0.03 0.09 -0.01 0.24 0.03 0.03 0.03 102 1 0.06 -0.01 0.00 0.03 0.06 0.11 0.01 0.05 0.00 103 1 -0.01 -0.01 0.00 -0.09 0.11 -0.11 -0.04 0.07 -0.02 104 1 -0.03 0.17 -0.12 0.01 0.02 0.02 -0.07 -0.26 0.28 105 1 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.03 0.05 -0.06 106 1 0.03 0.07 -0.02 -0.05 -0.03 -0.04 -0.09 -0.18 0.13 107 1 0.04 0.04 0.00 -0.04 -0.02 -0.03 -0.05 -0.08 0.04 108 1 0.05 -0.05 0.03 -0.08 0.01 -0.02 -0.02 0.11 -0.12 109 1 -0.01 -0.05 -0.03 -0.04 -0.01 -0.02 -0.03 -0.02 -0.03 110 1 -0.07 0.10 -0.10 -0.06 0.10 0.03 0.01 -0.01 0.09 111 1 0.04 0.10 -0.05 -0.09 0.08 0.04 0.01 0.06 0.08 112 1 -0.02 -0.09 0.00 0.13 0.22 0.14 -0.13 -0.08 -0.11 113 1 0.04 -0.11 0.06 -0.31 -0.03 0.08 0.26 0.07 -0.03 64 65 66 A A A Frequencies -- 350.1128 362.2516 363.9325 Red. masses -- 5.2336 4.1345 6.8402 Frc consts -- 0.3780 0.3197 0.5338 IR Inten -- 23.2802 7.8775 71.5360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.03 0.02 0.05 -0.01 -0.01 0.02 0.00 2 6 0.02 0.05 0.02 -0.02 0.02 -0.02 0.00 0.02 -0.01 3 6 0.06 0.01 0.02 -0.03 0.03 -0.01 0.01 0.00 -0.01 4 6 0.06 0.01 0.00 -0.03 0.02 -0.01 0.01 0.01 -0.01 5 6 0.03 0.00 0.04 0.00 0.04 -0.04 0.01 0.01 0.00 6 6 -0.04 0.00 -0.01 0.02 0.05 -0.02 -0.01 0.01 0.00 7 7 0.01 -0.04 -0.04 -0.01 0.04 0.02 0.01 0.00 0.00 8 6 -0.02 -0.02 -0.04 0.01 0.00 0.02 0.00 0.00 0.00 9 7 0.01 0.01 -0.06 0.00 0.00 0.02 0.01 0.01 -0.01 10 6 -0.09 0.01 0.05 0.05 -0.05 -0.01 -0.02 -0.01 0.01 11 6 -0.10 -0.01 0.07 0.01 -0.08 -0.02 -0.04 -0.03 0.02 12 6 -0.04 -0.02 0.06 0.00 -0.07 0.02 -0.02 -0.03 0.02 13 6 -0.06 -0.02 0.04 0.03 -0.14 0.03 -0.01 -0.05 0.02 14 6 -0.04 0.01 0.02 0.04 -0.12 0.01 0.01 -0.03 0.01 15 6 -0.07 0.04 0.09 0.09 -0.12 0.01 -0.01 -0.02 0.02 16 7 -0.02 -0.02 0.01 0.01 -0.04 0.01 0.01 -0.02 0.00 17 6 0.02 0.02 0.02 0.03 0.01 0.02 0.01 0.01 0.01 18 7 0.05 0.01 -0.01 0.03 0.02 0.01 0.02 0.01 0.00 19 6 0.01 0.00 -0.05 -0.02 0.01 -0.03 0.00 0.00 -0.02 20 6 0.00 0.00 -0.05 -0.03 0.02 -0.03 -0.01 0.00 -0.02 21 7 0.02 0.03 0.00 0.01 0.05 0.01 0.01 0.02 0.01 22 6 -0.01 -0.01 -0.03 -0.07 0.01 -0.01 -0.02 -0.01 -0.01 23 6 0.02 -0.02 0.02 -0.03 0.04 0.04 0.00 0.00 0.02 24 6 0.04 -0.03 0.02 -0.01 0.04 0.04 0.01 0.00 0.02 25 6 0.02 -0.05 -0.02 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 26 6 -0.03 0.03 -0.02 -0.11 0.20 -0.10 -0.06 0.04 -0.03 27 6 0.01 -0.03 -0.02 0.02 -0.02 0.03 -0.02 -0.03 -0.02 28 6 0.02 -0.03 -0.03 0.05 -0.08 0.05 -0.02 -0.05 0.00 29 6 0.02 -0.04 -0.04 0.05 -0.10 0.06 -0.01 -0.04 0.01 30 6 0.03 0.01 -0.07 -0.07 0.12 -0.04 0.00 0.04 -0.03 31 6 0.03 0.00 -0.06 -0.02 0.02 0.01 0.03 0.00 -0.03 32 6 0.04 -0.03 -0.04 0.06 -0.12 0.08 0.03 -0.05 -0.02 33 8 0.00 0.00 -0.03 -0.01 0.06 -0.02 0.00 0.00 -0.02 34 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.03 35 6 0.02 0.01 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.04 36 6 0.02 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.03 37 6 0.01 0.01 0.02 0.00 0.01 0.00 0.00 -0.02 -0.02 38 6 0.01 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.04 39 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 40 7 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 0.03 41 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.04 42 7 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 0.04 43 6 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.04 0.05 -0.03 44 6 0.00 -0.02 -0.06 0.02 -0.01 -0.01 -0.09 0.02 0.03 45 6 -0.02 -0.04 0.02 0.01 0.00 0.00 -0.03 0.01 -0.03 46 6 -0.01 -0.07 -0.02 0.01 -0.02 0.00 -0.02 0.12 -0.06 47 6 -0.01 -0.06 -0.02 0.01 -0.02 0.00 -0.03 0.13 0.00 48 6 -0.05 -0.07 0.11 0.01 -0.02 0.02 -0.02 0.15 -0.10 49 7 0.00 0.00 -0.09 0.01 0.00 -0.02 -0.05 0.00 0.15 50 6 0.01 -0.01 0.07 0.00 0.00 0.01 -0.02 -0.03 0.02 51 7 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.06 0.08 52 6 0.01 0.02 -0.05 0.00 0.01 0.00 -0.03 -0.06 -0.02 53 6 0.01 0.02 -0.03 0.00 0.00 0.01 -0.03 -0.02 -0.07 54 7 0.02 0.00 0.08 0.00 0.00 0.02 -0.01 -0.01 -0.04 55 6 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.03 -0.07 -0.05 56 6 -0.02 0.00 0.05 -0.01 0.01 0.01 0.05 -0.07 -0.02 57 6 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.03 -0.05 0.02 58 6 0.00 0.01 -0.06 0.00 0.01 0.00 -0.02 -0.03 -0.04 59 6 0.04 0.09 -0.14 0.01 0.01 -0.01 -0.07 -0.04 0.13 60 6 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.04 -0.03 61 6 -0.02 -0.04 0.07 -0.01 0.00 0.01 0.04 -0.01 -0.07 62 6 -0.02 -0.07 0.07 0.00 -0.01 0.01 0.03 0.06 -0.06 63 6 0.03 0.06 -0.07 0.00 0.00 -0.01 0.01 -0.04 0.10 64 6 0.00 0.02 -0.02 -0.01 0.00 -0.01 0.04 0.00 0.04 65 6 -0.04 -0.07 0.09 -0.01 -0.01 0.01 0.08 0.05 -0.08 66 8 0.03 0.07 0.01 0.00 0.01 0.00 0.00 -0.09 -0.05 67 13 0.12 0.00 0.07 -0.05 0.01 -0.03 0.24 0.13 0.10 68 8 -0.02 -0.07 0.05 -0.03 0.03 -0.03 0.00 -0.03 -0.05 69 8 -0.06 0.12 -0.05 0.01 -0.01 0.01 0.00 0.04 0.00 70 8 -0.06 0.01 -0.01 0.03 0.00 0.00 -0.08 -0.02 0.00 71 7 -0.02 0.01 0.00 0.01 0.00 0.00 -0.04 0.01 0.02 72 8 0.00 -0.01 0.05 0.00 0.00 -0.02 -0.01 0.00 0.06 73 8 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 0.02 -0.01 74 1 -0.07 0.01 -0.07 0.05 0.04 0.01 -0.01 0.02 0.00 75 1 0.02 0.11 0.00 -0.02 0.00 -0.02 0.00 0.03 -0.01 76 1 0.03 -0.05 0.08 0.00 0.08 -0.06 0.01 0.00 0.00 77 1 -0.07 -0.02 -0.03 0.03 0.06 0.00 -0.01 0.01 0.00 78 1 0.02 -0.04 0.02 -0.01 0.03 -0.06 0.00 -0.01 -0.01 79 1 -0.12 -0.01 0.04 0.03 -0.13 -0.02 -0.04 -0.03 0.02 80 1 -0.11 -0.02 0.03 0.07 -0.14 0.02 -0.02 -0.05 0.02 81 1 -0.07 0.02 0.13 0.08 -0.14 0.04 -0.03 -0.04 0.03 82 1 0.00 0.04 0.01 -0.08 0.00 0.00 -0.03 0.00 0.00 83 1 -0.05 0.01 -0.03 -0.11 0.03 -0.01 -0.04 0.00 -0.01 84 1 0.03 -0.01 0.06 -0.01 0.05 0.05 0.01 0.01 0.03 85 1 0.06 -0.02 0.04 0.02 0.04 0.07 0.02 0.01 0.03 86 1 0.04 -0.08 -0.04 -0.03 -0.02 -0.03 0.00 -0.03 -0.02 87 1 -0.06 0.09 -0.06 -0.25 0.45 -0.25 -0.11 0.12 -0.06 88 1 0.02 -0.03 -0.03 0.05 -0.10 0.05 -0.02 -0.03 0.04 89 1 0.02 0.05 -0.07 -0.17 0.31 -0.14 -0.01 0.11 -0.04 90 1 0.02 0.01 -0.07 -0.05 0.06 -0.01 0.04 0.02 -0.04 91 1 0.05 -0.05 -0.05 0.09 -0.20 0.13 0.05 -0.08 -0.04 92 1 0.00 0.04 -0.05 0.01 0.00 0.00 -0.01 -0.03 0.06 93 1 0.02 0.01 0.03 0.01 0.01 0.01 -0.03 -0.03 -0.06 94 1 0.02 0.03 0.04 0.00 -0.01 0.01 0.00 0.01 -0.06 95 1 0.01 0.03 -0.03 0.00 0.00 -0.01 -0.02 -0.01 0.05 96 1 0.00 0.03 -0.03 0.00 -0.01 0.00 0.01 0.00 0.01 97 1 0.05 -0.03 -0.14 0.02 -0.01 -0.01 -0.11 0.02 0.08 98 1 0.01 -0.07 -0.04 0.01 -0.02 0.01 -0.10 0.15 -0.08 99 1 -0.10 -0.08 0.17 0.00 -0.02 0.03 0.01 0.16 -0.13 100 1 -0.03 0.04 0.00 -0.01 0.02 0.00 0.05 -0.11 -0.06 101 1 -0.02 -0.01 0.12 -0.01 0.01 0.01 0.06 -0.07 0.00 102 1 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.06 -0.03 0.08 103 1 0.01 -0.01 -0.06 0.00 0.00 -0.01 -0.03 -0.03 -0.03 104 1 0.11 0.19 -0.25 0.02 0.01 -0.01 -0.14 -0.02 0.12 105 1 -0.01 -0.08 0.07 0.00 -0.01 0.01 -0.02 0.09 -0.08 106 1 0.07 0.17 -0.18 0.00 0.01 -0.03 -0.03 -0.12 0.20 107 1 0.00 0.06 -0.07 -0.01 0.00 -0.01 0.05 -0.01 0.08 108 1 -0.07 -0.11 0.13 -0.02 -0.01 0.01 0.15 0.09 -0.13 109 1 0.02 0.07 0.04 0.00 0.01 0.00 -0.02 -0.12 -0.04 110 1 0.01 -0.05 0.05 -0.02 0.04 -0.02 -0.01 -0.04 -0.03 111 1 -0.06 -0.06 0.04 0.01 0.04 -0.02 -0.11 -0.10 -0.07 112 1 0.03 0.27 0.05 -0.03 -0.10 -0.03 0.06 0.21 0.08 113 1 -0.24 0.08 0.01 0.12 0.01 -0.02 -0.32 0.04 0.00 67 68 69 A A A Frequencies -- 380.1010 391.3896 402.8955 Red. masses -- 6.3015 4.4955 5.8711 Frc consts -- 0.5364 0.4057 0.5615 IR Inten -- 33.7967 6.6128 16.0767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.04 -0.01 0.00 0.00 -0.01 3 6 -0.01 0.00 0.00 -0.10 0.03 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.09 0.00 0.02 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.03 0.05 -0.06 0.00 0.00 -0.01 6 6 0.01 0.00 0.00 0.06 0.03 -0.01 0.00 0.00 0.00 7 7 0.00 0.01 0.00 -0.01 0.08 0.04 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.01 -0.01 -0.04 0.05 0.00 0.00 0.01 10 6 0.02 -0.01 0.00 0.10 -0.05 -0.05 0.00 0.00 -0.01 11 6 0.01 -0.02 -0.01 0.01 -0.15 -0.03 0.01 0.00 0.01 12 6 0.00 -0.01 0.01 -0.05 -0.11 0.08 0.00 0.00 -0.01 13 6 0.00 0.00 0.02 -0.08 -0.05 0.07 -0.01 -0.01 -0.02 14 6 -0.01 0.00 -0.01 -0.03 0.03 -0.02 0.01 0.00 0.01 15 6 0.02 0.00 0.00 0.10 0.02 -0.03 -0.01 -0.01 -0.02 16 7 -0.02 0.02 -0.02 -0.10 0.14 -0.07 0.02 0.00 0.03 17 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 18 7 0.01 0.00 0.00 0.10 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 -0.01 0.03 0.04 -0.10 0.00 0.00 0.01 20 6 0.00 0.01 -0.01 -0.01 0.05 -0.10 0.00 0.00 0.00 21 7 0.00 0.01 0.00 0.02 0.12 0.03 0.01 0.00 0.00 22 6 -0.01 0.00 0.00 -0.09 0.01 -0.05 -0.01 -0.01 0.00 23 6 0.00 0.00 0.01 -0.01 0.01 0.07 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.02 0.00 0.08 0.00 0.01 0.00 25 6 0.00 0.00 0.00 -0.02 -0.06 -0.06 -0.01 0.00 0.00 26 6 0.03 -0.01 0.00 0.06 -0.09 0.05 -0.02 0.01 0.03 27 6 0.02 0.02 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 28 6 0.02 0.01 0.00 -0.01 0.04 -0.03 -0.02 -0.02 0.00 29 6 0.01 0.01 -0.02 -0.01 0.03 -0.03 -0.01 0.01 0.02 30 6 -0.01 -0.02 -0.01 0.03 -0.05 0.00 0.01 0.02 0.02 31 6 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.01 0.02 0.02 32 6 -0.01 0.02 0.00 -0.01 0.04 -0.03 0.00 0.00 0.01 33 8 0.02 -0.05 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 34 6 -0.06 -0.02 0.09 0.00 0.00 -0.01 -0.07 -0.02 0.02 35 6 -0.03 -0.05 -0.12 0.00 0.00 0.01 -0.02 -0.07 -0.03 36 6 0.08 -0.03 -0.07 0.00 0.00 0.00 0.09 -0.04 -0.02 37 6 0.07 -0.05 -0.04 0.00 0.00 0.00 0.07 -0.07 -0.02 38 6 0.03 0.04 -0.12 0.00 0.00 0.01 0.04 0.01 -0.03 39 6 -0.04 0.01 0.06 0.00 0.00 0.00 -0.05 0.01 0.02 40 7 0.07 0.01 0.10 0.00 0.00 0.00 0.05 0.04 0.03 41 6 -0.01 0.00 0.10 0.00 0.00 -0.01 -0.04 0.02 0.03 42 7 0.02 -0.08 0.12 0.00 0.00 -0.01 -0.01 -0.06 0.02 43 6 -0.12 0.08 -0.07 0.00 0.00 0.01 -0.09 0.07 0.04 44 6 -0.05 0.11 -0.16 0.00 0.00 0.02 0.05 0.15 -0.01 45 6 0.00 0.04 0.01 0.00 0.00 0.00 0.13 0.11 0.03 46 6 0.00 0.05 -0.02 0.00 0.00 0.01 0.10 0.04 0.14 47 6 -0.04 0.04 -0.05 0.00 0.00 0.00 0.03 -0.04 -0.01 48 6 -0.15 0.08 -0.01 0.01 -0.01 0.00 -0.08 0.01 0.00 49 7 -0.04 -0.05 -0.01 0.00 0.00 0.00 0.06 -0.12 -0.13 50 6 0.02 0.00 0.19 0.00 0.00 -0.02 0.02 0.03 -0.09 51 7 0.04 0.01 0.04 0.00 0.00 0.00 -0.09 0.03 -0.01 52 6 0.04 0.02 -0.10 -0.01 0.00 0.01 -0.13 -0.08 0.03 53 6 0.05 -0.02 -0.02 -0.01 0.00 0.00 -0.12 -0.09 -0.01 54 7 0.03 -0.06 0.24 0.00 0.00 -0.03 -0.01 -0.05 -0.14 55 6 0.02 0.02 -0.09 0.00 0.00 0.01 0.02 -0.11 0.02 56 6 0.02 -0.05 0.11 0.00 0.01 -0.01 0.09 0.00 -0.06 57 6 0.02 -0.06 -0.01 0.00 0.00 0.00 0.06 0.04 0.00 58 6 0.04 -0.03 -0.14 0.00 0.00 0.02 -0.07 0.01 0.06 59 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.07 -0.09 -0.11 60 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.02 61 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.05 0.04 62 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 63 6 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.05 64 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.04 -0.02 -0.03 65 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.06 0.01 0.03 66 8 0.04 0.02 0.02 0.00 0.00 0.00 0.01 0.11 0.11 67 13 -0.11 -0.02 -0.04 0.02 -0.03 0.04 0.08 0.02 -0.02 68 8 0.01 0.03 0.00 0.04 -0.04 0.06 -0.02 0.02 -0.01 69 8 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.01 70 8 0.05 0.01 0.01 0.00 0.01 -0.01 -0.03 -0.02 0.00 71 7 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 72 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 73 8 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 0.01 0.00 74 1 0.01 0.00 0.00 0.11 0.00 0.03 0.00 0.00 0.01 75 1 0.00 -0.01 0.01 -0.04 -0.13 0.00 0.00 0.00 -0.01 76 1 0.00 0.02 -0.01 -0.04 0.14 -0.12 0.00 0.00 -0.01 77 1 0.01 0.01 0.00 0.09 0.05 -0.01 0.00 0.00 0.01 78 1 0.00 0.01 -0.01 -0.05 0.03 -0.25 -0.01 -0.02 -0.04 79 1 0.00 -0.03 -0.02 0.06 -0.25 0.00 0.03 0.01 0.03 80 1 0.00 0.00 0.02 -0.16 -0.03 0.12 -0.01 -0.01 -0.03 81 1 0.03 0.01 0.01 0.17 0.10 -0.02 -0.01 -0.01 -0.03 82 1 -0.02 0.00 0.00 -0.24 -0.05 -0.03 0.00 -0.01 0.00 83 1 -0.02 0.01 0.00 -0.23 0.05 -0.06 -0.01 -0.02 -0.01 84 1 0.00 0.00 0.01 0.00 0.03 0.13 0.01 0.01 0.00 85 1 0.00 0.00 0.01 0.07 0.00 0.13 0.01 0.01 0.00 86 1 0.01 -0.01 -0.01 0.02 -0.16 -0.11 -0.02 0.00 -0.01 87 1 0.06 -0.07 0.01 0.19 -0.32 0.16 -0.03 0.02 0.03 88 1 0.02 0.00 -0.05 0.00 0.01 -0.03 -0.02 0.02 0.06 89 1 -0.01 -0.04 -0.01 0.07 -0.14 0.04 0.01 0.03 0.02 90 1 -0.02 -0.03 0.01 -0.01 0.00 -0.02 0.02 0.02 0.02 91 1 -0.02 0.03 0.02 -0.02 0.06 -0.03 0.01 -0.01 -0.02 92 1 -0.08 -0.04 0.19 0.00 0.00 -0.02 -0.10 -0.02 0.04 93 1 -0.08 -0.12 -0.18 0.00 0.00 0.02 -0.08 -0.16 -0.06 94 1 0.07 0.14 -0.18 0.00 -0.01 0.02 0.09 0.10 -0.04 95 1 -0.06 0.04 0.13 0.00 0.00 -0.01 -0.08 0.05 0.03 96 1 0.05 0.11 -0.05 0.00 0.00 0.01 0.05 0.13 -0.03 97 1 -0.04 0.20 -0.20 0.00 -0.01 0.01 0.06 0.27 -0.04 98 1 -0.03 0.04 0.03 0.00 0.00 0.00 0.16 -0.02 0.25 99 1 -0.23 0.05 0.08 0.01 0.00 -0.02 -0.10 -0.03 -0.05 100 1 0.01 0.04 -0.10 0.00 -0.01 0.01 0.10 -0.25 0.00 101 1 0.00 -0.08 0.27 0.00 0.01 -0.03 0.14 0.01 -0.13 102 1 0.02 -0.09 0.02 0.00 0.01 0.00 0.10 0.11 0.00 103 1 0.04 -0.05 -0.15 -0.01 0.01 0.01 -0.13 0.12 0.08 104 1 0.01 0.02 -0.07 0.00 -0.01 0.00 0.18 -0.12 -0.10 105 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.04 0.02 106 1 0.02 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 -0.08 107 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.06 -0.03 -0.05 108 1 0.03 0.02 0.00 0.00 0.00 0.00 -0.12 0.01 0.04 109 1 0.02 0.02 0.06 0.00 0.00 0.00 0.02 0.12 0.12 110 1 -0.01 0.02 0.02 0.04 -0.05 0.05 -0.05 0.01 0.01 111 1 0.06 0.05 0.01 0.00 -0.03 0.05 -0.06 0.03 -0.02 112 1 0.02 0.15 0.04 0.02 0.00 0.02 -0.05 -0.02 -0.04 113 1 -0.12 -0.04 0.08 -0.06 0.00 -0.02 0.04 0.00 -0.01 70 71 72 A A A Frequencies -- 424.1628 432.2471 440.9106 Red. masses -- 5.4086 4.7572 2.9177 Frc consts -- 0.5733 0.5237 0.3342 IR Inten -- 3.5504 113.2649 3.5480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 -0.02 0.00 -0.03 0.01 0.02 0.05 2 6 0.01 0.01 0.05 0.01 0.02 0.04 -0.02 -0.03 -0.10 3 6 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.04 0.03 0.08 4 6 -0.02 0.00 -0.01 0.00 0.00 -0.03 0.04 0.03 0.08 5 6 0.01 0.03 0.05 0.02 0.02 0.05 -0.03 -0.04 -0.10 6 6 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.01 0.01 0.04 7 7 -0.02 -0.02 -0.08 -0.02 -0.04 -0.07 0.01 0.01 0.04 8 6 0.02 0.01 0.02 0.00 0.01 0.03 -0.03 -0.02 -0.05 9 7 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 10 6 0.06 0.01 0.05 0.01 0.02 0.05 -0.03 -0.01 -0.05 11 6 0.01 -0.01 -0.07 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 12 6 0.05 0.03 0.03 0.02 0.01 0.04 0.03 0.02 0.05 13 6 0.06 0.02 0.05 0.04 -0.01 0.04 -0.02 -0.01 -0.03 14 6 -0.05 -0.06 -0.09 -0.02 -0.05 -0.07 0.00 0.00 0.00 15 6 0.06 -0.01 0.04 0.02 -0.01 0.04 0.02 0.02 0.04 16 7 -0.17 -0.07 -0.20 -0.05 0.02 -0.08 0.00 -0.01 0.00 17 6 0.01 0.00 0.00 0.01 0.01 0.01 0.04 0.03 0.06 18 7 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.02 0.00 19 6 -0.02 -0.01 -0.01 -0.02 -0.02 -0.02 -0.09 -0.08 -0.09 20 6 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 -0.11 -0.07 -0.09 21 7 -0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.01 22 6 0.03 0.04 0.03 0.04 0.03 0.03 0.10 0.10 0.06 23 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.05 -0.02 24 6 -0.03 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 -0.05 -0.02 25 6 0.03 0.04 0.02 0.04 0.03 0.02 0.11 0.08 0.07 26 6 -0.12 -0.14 -0.14 0.07 0.01 -0.07 0.00 0.00 0.00 27 6 -0.01 0.02 0.04 0.08 0.06 -0.04 0.00 0.00 0.00 28 6 0.00 0.05 0.07 0.07 0.05 0.02 0.00 0.00 0.00 29 6 -0.04 -0.01 0.06 0.04 -0.03 -0.06 0.00 0.00 0.00 30 6 -0.06 0.00 0.06 -0.05 -0.04 -0.07 0.00 0.00 0.00 31 6 -0.05 0.01 0.05 -0.04 -0.06 -0.06 0.00 0.00 0.00 32 6 -0.01 0.01 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 33 8 0.20 0.12 0.03 -0.06 -0.01 0.09 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 -0.01 0.00 0.00 0.00 0.00 36 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 7 0.00 0.00 0.00 0.00 0.01 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 7 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 -0.01 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 45 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 46 6 -0.01 0.00 0.00 0.02 0.01 0.03 0.00 0.00 0.00 47 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 7 -0.01 0.00 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 50 6 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 51 7 0.00 0.01 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 54 7 0.00 0.00 -0.01 -0.01 0.01 -0.06 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 59 6 -0.01 0.00 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 60 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 64 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 66 8 0.01 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 67 13 0.09 -0.09 -0.07 -0.10 0.12 0.21 0.00 0.00 0.00 68 8 0.04 -0.02 0.03 0.00 0.00 0.03 0.00 0.00 0.00 69 8 -0.01 0.05 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 70 8 -0.02 0.03 0.02 0.04 0.00 -0.02 0.00 0.00 0.00 71 7 -0.03 0.03 0.03 0.05 -0.03 -0.03 0.00 0.00 0.00 72 8 -0.02 0.00 0.08 0.03 0.00 -0.11 0.00 0.00 0.00 73 8 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 74 1 0.00 -0.02 -0.06 -0.02 -0.01 -0.05 0.01 0.02 0.06 75 1 0.02 0.01 0.11 0.03 0.05 0.09 -0.08 -0.09 -0.28 76 1 0.03 0.08 0.10 0.04 0.03 0.12 -0.08 -0.13 -0.28 77 1 0.01 0.00 -0.04 -0.02 0.00 -0.02 0.00 0.00 0.02 78 1 0.12 0.22 0.49 0.12 0.18 0.55 -0.08 -0.15 -0.31 79 1 -0.09 -0.04 -0.22 -0.11 -0.02 -0.14 0.00 0.00 0.00 80 1 0.12 0.03 0.07 0.06 -0.01 0.06 -0.05 -0.03 -0.08 81 1 0.08 0.01 0.06 0.01 -0.02 0.08 0.05 0.04 0.10 82 1 0.06 0.07 0.03 0.00 0.03 0.01 -0.11 -0.01 0.01 83 1 0.09 0.09 0.07 0.10 0.10 0.07 0.30 0.31 0.22 84 1 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 -0.03 -0.03 0.01 85 1 -0.04 -0.02 -0.02 -0.03 -0.02 -0.01 -0.03 -0.04 -0.01 86 1 0.09 0.09 0.06 0.11 0.08 0.07 0.36 0.25 0.21 87 1 -0.03 -0.23 -0.20 0.15 -0.08 -0.10 -0.01 0.00 -0.01 88 1 -0.02 -0.03 0.04 0.10 -0.08 -0.17 0.00 0.00 0.00 89 1 -0.05 -0.01 0.07 -0.07 -0.03 -0.09 0.00 0.00 0.00 90 1 -0.06 0.01 0.05 -0.07 -0.08 -0.05 0.00 0.00 0.00 91 1 -0.01 0.01 0.11 0.00 -0.01 0.10 0.00 0.00 0.00 92 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 93 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 94 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 96 1 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 97 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 98 1 -0.01 0.00 0.00 0.02 0.00 0.04 0.00 0.00 0.00 99 1 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 100 1 0.00 0.00 -0.01 0.01 -0.05 0.01 0.00 0.00 0.00 101 1 0.00 0.01 0.00 0.01 -0.01 -0.06 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 103 1 0.00 0.00 -0.01 -0.02 0.01 0.02 0.00 0.00 0.00 104 1 -0.01 0.00 -0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 105 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 107 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 108 1 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 109 1 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 110 1 0.03 -0.04 0.07 -0.01 0.01 -0.06 0.00 0.00 0.00 111 1 -0.04 0.05 0.02 0.06 -0.12 0.04 0.00 0.00 0.00 112 1 -0.12 0.06 -0.10 0.24 -0.14 0.17 -0.01 0.00 0.00 113 1 0.14 0.02 0.03 -0.13 0.05 -0.09 0.01 0.00 0.00 73 74 75 A A A Frequencies -- 444.4497 447.0642 452.0910 Red. masses -- 1.8276 3.3172 4.6030 Frc consts -- 0.2127 0.3906 0.5543 IR Inten -- 21.8155 1.6449 0.8163 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 -0.03 -0.09 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.03 0.04 0.11 -0.01 0.00 -0.01 0.01 0.00 0.01 4 6 0.03 0.04 0.10 0.00 0.00 -0.01 0.01 0.00 0.01 5 6 -0.03 -0.02 -0.09 0.00 0.00 0.01 0.00 -0.01 -0.01 6 6 0.01 0.03 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 7 7 -0.02 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.01 8 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.02 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 -0.01 -0.01 -0.01 0.00 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 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 7 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 7 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.03 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.01 20 6 0.03 0.03 0.01 -0.01 0.00 0.00 0.01 0.01 0.01 21 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 26 6 0.01 0.01 0.02 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 0.00 0.00 0.00 28 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.00 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 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 34 6 0.00 0.00 0.01 0.02 -0.02 0.09 0.03 -0.02 0.00 35 6 0.00 0.00 -0.01 -0.02 0.04 -0.18 -0.01 0.02 -0.02 36 6 0.00 0.00 0.01 0.01 -0.03 0.21 -0.05 0.00 0.04 37 6 0.00 0.00 0.01 0.01 -0.02 0.19 -0.04 0.03 0.04 38 6 0.00 0.00 -0.01 -0.04 0.03 -0.19 -0.03 -0.01 -0.02 39 6 0.00 0.00 0.01 0.02 -0.02 0.08 0.03 -0.02 0.00 40 7 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.02 -0.04 -0.03 41 6 0.00 0.00 0.00 0.01 0.01 -0.10 0.05 -0.01 -0.02 42 7 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.04 0.00 43 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.06 -0.02 -0.01 44 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.04 -0.02 0.02 45 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 0.03 46 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.05 0.00 47 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.01 0.05 -0.01 48 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 0.04 49 7 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 -0.06 -0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 51 7 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 52 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 0.01 -0.03 53 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.02 -0.03 54 7 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 55 6 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 0.01 0.04 56 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 57 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 58 6 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 -0.01 0.04 59 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.09 -0.11 -0.13 60 6 0.00 0.00 0.00 0.02 0.04 -0.03 -0.12 -0.16 -0.03 61 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.07 -0.11 -0.06 62 6 0.00 0.00 0.00 0.00 -0.03 0.04 -0.09 0.03 -0.12 63 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.04 0.02 0.10 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.06 65 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.05 0.03 -0.05 66 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.21 0.13 0.18 67 13 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 68 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 75 1 -0.11 -0.12 -0.31 0.01 0.01 0.03 -0.01 -0.01 -0.04 76 1 -0.09 -0.10 -0.29 0.01 0.02 0.03 -0.01 -0.02 -0.04 77 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.17 0.27 0.75 -0.01 -0.01 -0.03 -0.03 -0.06 -0.13 79 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 81 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 82 1 0.05 0.07 0.03 -0.02 -0.01 -0.01 0.03 0.01 0.00 83 1 -0.09 -0.05 -0.05 0.01 0.01 0.01 -0.03 -0.03 -0.02 84 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.07 -0.07 -0.06 0.01 0.01 0.01 -0.04 -0.03 -0.02 87 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 88 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 89 1 0.01 0.00 0.00 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 -0.01 -0.01 91 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 92 1 0.00 0.00 0.00 0.02 -0.01 0.05 0.04 -0.01 -0.01 93 1 0.00 0.01 -0.03 -0.06 0.13 -0.58 0.02 0.09 -0.07 94 1 -0.01 0.00 -0.02 -0.11 0.08 -0.56 -0.06 -0.06 -0.08 95 1 0.00 0.00 0.00 0.02 -0.02 0.04 0.03 -0.03 -0.01 96 1 0.00 0.00 0.00 0.00 -0.06 0.04 0.00 -0.14 0.10 97 1 0.00 0.00 0.00 -0.02 0.01 0.06 0.04 -0.04 0.01 98 1 0.00 0.00 -0.01 0.07 0.00 -0.10 -0.02 0.07 -0.03 99 1 0.00 0.00 0.00 -0.03 -0.03 0.03 0.05 0.07 0.09 100 1 0.00 0.00 0.00 0.01 -0.02 0.11 0.00 0.02 0.11 101 1 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.02 102 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 103 1 0.00 0.00 0.00 0.01 -0.01 0.09 0.04 -0.04 0.08 104 1 0.00 0.00 0.00 -0.02 -0.03 0.06 -0.12 -0.01 -0.23 105 1 0.00 0.00 0.00 -0.01 -0.07 0.08 -0.22 0.17 -0.22 106 1 0.00 0.00 0.00 0.02 0.03 -0.05 -0.09 0.05 0.18 107 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.05 0.11 0.06 108 1 0.00 0.00 0.00 -0.03 -0.08 0.08 0.20 0.11 -0.16 109 1 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.10 0.29 0.37 110 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.03 0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 112 1 -0.01 0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.02 0.00 113 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 76 77 78 A A A Frequencies -- 453.8554 461.4214 465.9957 Red. masses -- 2.4287 3.5400 3.1313 Frc consts -- 0.2947 0.4441 0.4006 IR Inten -- 11.5975 1.1683 5.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.02 0.07 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.04 -0.02 -0.07 0.00 0.00 0.00 0.02 -0.01 -0.01 4 6 -0.04 -0.02 -0.06 0.00 0.00 0.00 0.02 0.00 -0.02 5 6 0.02 0.04 0.06 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 7 7 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 -0.02 0.01 8 6 0.04 0.02 0.07 0.00 0.00 0.00 -0.02 0.00 0.01 9 7 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.02 0.00 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 11 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 13 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.01 14 6 0.00 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.03 15 6 -0.02 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.03 -0.01 16 7 0.05 0.03 0.08 0.00 0.00 0.00 -0.05 0.12 -0.01 17 6 0.03 0.01 0.04 0.00 0.00 0.00 0.01 0.02 -0.01 18 7 0.03 0.00 0.02 0.00 0.00 0.00 -0.01 0.02 0.00 19 6 -0.05 -0.05 -0.06 0.00 0.00 0.00 -0.02 -0.01 0.02 20 6 -0.07 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.03 0.01 21 7 0.03 0.05 0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 22 6 0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.00 0.01 23 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 24 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 25 6 0.05 0.03 0.03 0.00 0.00 0.00 0.00 0.01 0.01 26 6 0.02 0.04 0.07 0.00 0.00 0.00 0.05 -0.03 0.06 27 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.11 0.21 -0.10 28 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.06 0.10 -0.07 29 6 0.00 0.02 0.00 0.00 0.00 0.00 0.07 -0.13 0.06 30 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.03 0.10 -0.04 31 6 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.03 0.00 32 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.05 -0.11 0.05 33 8 -0.05 -0.03 -0.04 0.00 0.00 0.00 -0.01 -0.06 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 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 36 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 37 6 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 38 6 0.00 0.00 0.00 0.00 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 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 41 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 42 7 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 6 0.01 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 -0.01 44 6 0.00 -0.01 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 45 6 -0.01 0.00 0.01 0.03 0.02 -0.06 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 -0.03 -0.02 0.05 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.03 -0.02 -0.04 0.00 0.00 0.00 49 7 0.00 0.00 0.00 -0.02 0.03 0.01 -0.01 0.01 0.01 50 6 0.00 0.00 0.01 0.04 0.03 -0.09 0.00 0.00 0.01 51 7 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.01 0.00 52 6 0.00 0.01 -0.01 -0.01 -0.04 0.17 0.00 0.01 -0.02 53 6 0.00 0.00 0.00 0.00 -0.05 0.16 0.00 0.00 -0.01 54 7 0.00 0.00 0.02 0.03 -0.01 -0.01 0.00 -0.01 0.01 55 6 0.00 0.01 0.00 -0.02 0.01 -0.16 0.00 0.00 0.01 56 6 0.00 0.01 0.01 0.01 0.00 0.09 0.00 0.01 0.00 57 6 0.00 0.00 -0.01 0.01 0.01 0.06 0.00 0.00 -0.01 58 6 0.00 0.00 0.00 -0.03 0.04 -0.19 0.00 0.00 0.02 59 6 -0.01 -0.01 -0.01 -0.06 -0.02 0.00 -0.01 0.00 0.00 60 6 -0.01 -0.02 0.00 -0.01 0.05 -0.13 0.00 0.01 -0.02 61 6 -0.01 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.02 62 6 -0.01 0.00 -0.01 -0.06 -0.06 0.03 -0.01 -0.01 0.01 63 6 0.00 0.00 0.01 0.01 0.07 -0.01 0.00 0.01 0.00 64 6 0.00 0.01 0.01 0.01 0.03 0.02 0.00 0.01 0.00 65 6 0.01 0.00 -0.01 0.00 -0.06 0.04 0.00 -0.01 0.01 66 8 0.02 0.01 0.01 0.07 0.00 0.05 0.01 0.00 0.01 67 13 0.02 -0.02 -0.05 -0.01 0.01 0.00 0.02 -0.02 -0.02 68 8 -0.01 0.00 -0.01 0.01 0.00 0.00 0.02 -0.02 0.02 69 8 0.01 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.00 70 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 71 7 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 72 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.01 0.00 75 1 0.05 0.05 0.21 0.00 0.00 0.00 0.01 0.04 0.01 76 1 0.06 0.12 0.20 0.00 0.00 0.00 0.01 -0.02 0.03 77 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.01 78 1 0.17 0.29 0.66 0.00 0.00 0.00 -0.01 -0.03 0.04 79 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.03 0.04 80 1 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.05 -0.04 81 1 -0.02 -0.01 -0.08 0.00 0.00 0.00 -0.02 -0.06 -0.01 82 1 -0.18 -0.11 -0.04 0.00 0.00 0.00 0.17 0.10 0.04 83 1 0.14 0.16 0.11 0.00 0.00 0.00 0.05 0.00 0.02 84 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 85 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 86 1 0.19 0.12 0.11 0.00 0.00 0.00 0.00 0.04 0.02 87 1 -0.02 0.09 0.09 0.01 0.00 0.00 0.23 -0.36 0.25 88 1 -0.03 0.06 0.03 0.00 0.00 0.00 0.19 -0.38 0.20 89 1 0.03 -0.01 0.01 0.00 0.00 0.00 -0.04 0.11 -0.05 90 1 0.02 0.03 0.01 0.00 0.00 0.00 0.05 -0.07 0.05 91 1 -0.02 0.03 -0.06 0.00 0.00 0.00 0.20 -0.41 0.18 92 1 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 93 1 0.01 0.01 0.02 0.00 0.02 -0.04 0.00 0.00 0.02 94 1 -0.01 -0.01 0.01 -0.01 0.01 -0.04 0.00 -0.01 0.02 95 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 96 1 0.00 -0.02 0.00 0.01 -0.03 0.04 -0.01 0.00 -0.02 97 1 0.00 -0.01 0.00 -0.03 -0.02 0.11 0.00 0.00 0.01 98 1 0.00 0.01 -0.01 0.01 -0.02 0.03 0.01 0.00 -0.02 99 1 0.00 0.01 0.01 0.06 -0.02 -0.12 0.00 -0.01 0.00 100 1 0.00 0.01 0.01 -0.03 0.04 -0.55 0.00 -0.01 0.05 101 1 0.00 0.00 0.01 0.03 0.00 0.05 0.00 0.01 0.00 102 1 0.00 0.00 -0.01 0.01 0.01 0.03 0.00 0.00 -0.01 103 1 0.01 0.00 0.01 -0.12 0.11 -0.43 0.01 0.00 0.04 104 1 -0.02 0.00 -0.02 -0.14 -0.11 0.09 -0.03 -0.02 0.02 105 1 -0.03 0.02 -0.02 -0.17 -0.14 0.12 -0.03 -0.03 0.03 106 1 -0.01 0.01 0.02 0.00 0.10 0.00 0.00 0.02 0.00 107 1 0.01 0.01 0.01 0.01 0.00 0.08 0.00 0.00 0.01 108 1 0.02 0.01 -0.02 0.02 -0.19 0.15 0.00 -0.04 0.03 109 1 0.01 0.03 0.03 0.04 0.10 0.09 0.00 0.01 0.01 110 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.02 -0.03 0.03 111 1 -0.02 0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 112 1 -0.05 0.03 -0.03 0.03 0.04 0.05 -0.06 0.04 -0.04 113 1 -0.01 -0.02 0.02 -0.08 0.01 0.02 -0.03 -0.03 0.01 79 80 81 A A A Frequencies -- 467.3839 472.1937 494.2694 Red. masses -- 3.3492 1.3207 1.3687 Frc consts -- 0.4311 0.1735 0.1970 IR Inten -- 2.4259 91.8370 66.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.03 0.02 0.03 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 21 7 0.00 0.00 0.00 -0.08 -0.08 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 26 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 27 6 -0.02 0.03 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 28 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 29 6 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 30 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 31 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 33 8 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 34 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 35 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 36 6 0.02 -0.01 0.08 0.00 0.00 0.00 0.02 -0.01 0.01 37 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.01 -0.01 0.00 38 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 39 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.01 40 7 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.02 0.03 -0.11 41 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.05 42 7 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.00 43 6 -0.02 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.03 44 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 45 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 46 6 -0.04 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 47 6 0.02 0.02 -0.04 0.00 0.00 0.00 0.01 0.01 -0.02 48 6 0.00 0.01 0.04 0.00 0.00 0.00 0.01 0.02 -0.03 49 7 0.03 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 0.01 50 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 51 7 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 52 6 0.02 -0.02 0.10 0.00 0.00 0.00 0.00 0.01 -0.02 53 6 0.02 -0.01 0.10 0.00 0.00 0.00 0.00 0.01 -0.02 54 7 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 55 6 -0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 56 6 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.01 0.02 -0.10 0.00 0.00 0.00 0.01 0.00 0.01 59 6 0.06 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 60 6 -0.02 -0.12 0.19 0.00 0.00 0.00 0.01 0.02 -0.03 61 6 -0.02 -0.04 0.12 0.00 0.00 0.00 0.00 0.02 -0.02 62 6 0.07 0.10 -0.07 0.00 0.00 0.00 -0.01 -0.01 0.01 63 6 -0.02 -0.10 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 64 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 65 6 0.01 0.10 -0.07 0.00 0.00 0.00 0.00 -0.02 0.01 66 8 -0.06 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 67 13 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 68 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 69 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 0.01 0.00 0.01 0.00 0.00 0.00 75 1 0.00 0.01 0.00 0.01 0.00 0.04 0.00 0.00 0.00 76 1 0.00 0.00 0.01 0.01 0.03 0.03 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 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 80 1 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 81 1 0.00 -0.01 0.00 0.03 0.01 0.03 0.00 0.00 0.00 82 1 0.01 0.00 0.00 0.62 0.67 0.34 0.00 0.00 0.00 83 1 0.01 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 84 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 86 1 0.00 0.01 0.00 0.03 -0.02 -0.03 0.00 0.00 0.00 87 1 0.03 -0.05 0.04 -0.01 0.03 0.01 0.00 0.00 0.00 88 1 0.03 -0.06 0.03 -0.01 0.04 -0.01 0.00 0.00 0.00 89 1 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 90 1 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 91 1 0.03 -0.06 0.02 -0.02 0.04 -0.02 0.00 0.00 0.00 92 1 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.02 -0.05 93 1 -0.02 0.02 -0.15 0.00 0.00 0.00 0.00 -0.03 -0.02 94 1 -0.02 0.04 -0.13 0.00 0.00 0.00 0.02 0.03 0.01 95 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 96 1 0.05 -0.04 0.27 0.00 0.00 0.00 0.17 -0.15 0.94 97 1 0.02 -0.03 -0.06 0.00 0.00 0.00 0.01 -0.01 -0.03 98 1 -0.08 0.00 0.07 0.00 0.00 0.00 -0.04 0.00 0.05 99 1 0.02 0.03 0.03 0.00 0.00 0.00 0.04 0.03 -0.03 100 1 -0.03 0.06 -0.30 0.00 0.00 0.00 0.00 0.00 0.05 101 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 102 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 103 1 -0.04 0.04 -0.24 0.00 0.00 0.00 0.02 -0.01 0.04 104 1 0.16 0.15 -0.15 0.00 0.00 0.00 0.00 -0.03 0.02 105 1 0.21 0.27 -0.25 0.00 0.00 0.00 -0.02 -0.06 0.05 106 1 -0.01 -0.13 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 107 1 0.00 0.02 -0.10 0.00 0.00 0.00 0.00 -0.01 0.01 108 1 0.03 0.32 -0.28 0.00 0.00 0.00 -0.02 -0.06 0.05 109 1 -0.03 -0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.02 110 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 111 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 113 1 -0.03 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 502.1202 503.4485 512.4098 Red. masses -- 5.5153 5.2446 5.4908 Frc consts -- 0.8193 0.7832 0.8494 IR Inten -- 2.6967 9.0896 12.6915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.01 -0.09 0.01 0.03 2 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.03 0.03 -0.02 3 6 0.01 0.00 0.01 0.01 0.02 0.04 0.14 -0.11 -0.06 4 6 0.01 0.00 0.00 0.01 0.00 0.03 0.14 0.04 -0.09 5 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.05 -0.03 0.01 6 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.09 0.03 0.00 7 7 0.00 -0.01 0.00 -0.01 -0.01 -0.02 -0.07 -0.13 0.12 8 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.19 0.04 0.05 9 7 0.00 0.00 -0.01 -0.01 -0.03 -0.03 -0.08 0.18 0.00 10 6 0.01 0.00 0.01 0.04 0.00 0.08 -0.02 -0.01 -0.07 11 6 0.00 0.00 0.01 -0.01 -0.02 0.06 0.06 0.02 -0.03 12 6 0.00 0.00 0.00 -0.06 -0.05 -0.06 0.08 0.03 0.05 13 6 0.01 -0.02 0.01 0.02 -0.10 0.10 0.04 -0.07 -0.04 14 6 0.00 -0.01 0.00 0.00 -0.06 0.05 0.06 -0.04 -0.03 15 6 0.01 -0.01 0.01 0.03 -0.09 0.00 0.11 -0.05 0.01 16 7 -0.02 0.04 -0.01 -0.16 0.20 -0.04 -0.05 0.19 -0.09 17 6 0.01 0.01 -0.02 0.05 0.10 -0.14 0.00 -0.05 0.04 18 7 -0.01 0.02 0.00 -0.05 0.17 -0.01 0.01 -0.09 -0.01 19 6 -0.01 -0.01 0.01 -0.11 -0.05 0.11 0.05 0.02 -0.03 20 6 0.00 -0.02 0.01 -0.03 -0.15 0.08 0.03 0.07 -0.01 21 7 0.02 -0.01 -0.01 0.15 -0.05 -0.07 -0.06 0.00 0.01 22 6 0.00 0.00 0.01 0.02 -0.02 0.05 -0.02 0.00 0.00 23 6 0.00 0.01 -0.01 -0.02 0.06 -0.07 -0.01 0.00 0.04 24 6 0.00 0.01 -0.01 0.01 0.04 -0.08 -0.03 0.01 0.03 25 6 0.00 0.00 0.00 -0.02 0.02 0.03 0.00 0.01 -0.02 26 6 0.01 0.02 0.00 -0.03 0.05 0.03 0.04 0.05 -0.02 27 6 0.02 -0.01 0.01 0.05 -0.10 0.07 0.06 -0.07 0.02 28 6 0.02 -0.01 0.00 0.04 -0.07 -0.01 0.03 -0.04 0.01 29 6 0.01 0.02 -0.01 0.00 0.06 -0.06 0.01 0.07 0.00 30 6 0.00 -0.01 0.00 0.06 -0.04 -0.01 -0.01 -0.02 0.06 31 6 -0.01 0.00 0.01 0.02 0.01 0.02 -0.03 0.00 0.04 32 6 -0.01 0.01 0.01 -0.01 0.06 0.00 -0.05 0.02 0.00 33 8 -0.04 -0.01 0.00 -0.05 -0.01 -0.04 -0.08 -0.01 -0.01 34 6 -0.05 0.04 0.02 0.01 -0.01 0.00 0.01 0.00 0.00 35 6 0.01 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 36 6 0.12 -0.02 0.02 -0.02 0.00 0.00 -0.02 0.00 0.00 37 6 0.08 -0.09 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 38 6 0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 39 6 -0.06 0.03 0.02 0.01 0.00 0.00 0.01 0.00 0.00 40 7 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 41 6 -0.12 0.04 0.02 0.02 -0.01 0.00 0.02 -0.01 0.00 42 7 -0.11 -0.07 -0.02 0.02 0.01 0.00 0.02 0.01 0.00 43 6 0.00 -0.03 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 44 6 0.08 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 45 6 0.08 0.02 -0.05 -0.01 0.00 0.01 -0.01 0.00 0.01 46 6 0.03 -0.11 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 47 6 0.00 -0.11 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 48 6 0.08 -0.15 -0.06 -0.01 0.02 0.01 -0.01 0.01 0.00 49 7 -0.06 0.23 0.02 0.01 -0.03 0.00 0.00 -0.01 -0.01 50 6 0.06 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 51 7 -0.01 0.05 0.03 0.00 0.00 0.00 0.00 0.01 0.00 52 6 -0.07 0.00 -0.05 0.01 0.00 0.01 -0.01 0.00 0.00 53 6 -0.04 -0.04 -0.05 0.00 0.00 0.01 0.00 -0.01 0.00 54 7 0.04 -0.05 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 55 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 58 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 6 -0.10 0.14 0.05 0.01 -0.02 -0.01 0.00 -0.01 0.00 60 6 -0.07 -0.11 0.00 0.01 0.01 0.00 0.00 0.01 0.00 61 6 0.01 -0.15 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 62 6 -0.01 0.05 -0.03 0.00 -0.01 0.00 0.01 0.00 0.00 63 6 -0.01 0.04 0.07 0.00 -0.01 -0.01 0.01 0.00 0.00 64 6 -0.04 0.04 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 65 6 0.01 0.01 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 66 8 0.11 -0.06 -0.06 -0.01 0.01 0.01 -0.01 0.00 0.00 67 13 0.00 -0.02 0.02 0.01 -0.01 0.00 0.04 -0.04 -0.02 68 8 0.00 0.04 -0.02 0.02 -0.01 0.03 0.01 0.01 0.00 69 8 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 70 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 73 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 74 1 0.00 0.00 0.00 0.01 0.01 -0.04 -0.10 0.03 0.07 75 1 0.00 0.01 -0.01 -0.03 -0.01 -0.06 0.05 0.24 -0.03 76 1 0.00 -0.01 -0.01 0.00 0.00 -0.07 0.07 -0.20 0.13 77 1 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.12 0.03 0.04 78 1 -0.01 -0.03 -0.02 -0.03 -0.04 -0.12 -0.16 -0.35 0.23 79 1 0.00 -0.01 0.00 0.01 -0.05 0.07 0.05 -0.02 -0.05 80 1 0.02 -0.02 0.02 0.09 -0.09 0.12 0.04 -0.10 -0.14 81 1 0.00 -0.03 0.00 -0.04 -0.15 -0.07 0.12 -0.07 0.10 82 1 0.05 -0.01 -0.02 0.46 0.00 -0.11 -0.24 -0.10 -0.01 83 1 0.02 -0.01 0.01 0.22 -0.10 0.06 -0.12 0.01 -0.02 84 1 0.00 0.01 -0.01 0.03 0.08 -0.09 -0.02 -0.01 0.02 85 1 0.00 0.01 -0.01 0.05 0.08 -0.06 -0.05 -0.03 0.03 86 1 -0.01 0.02 0.01 -0.07 0.21 0.11 -0.02 -0.07 -0.06 87 1 0.02 0.00 0.00 0.03 -0.04 0.07 0.09 -0.04 0.04 88 1 0.00 0.04 -0.03 -0.07 0.21 -0.11 -0.04 0.17 -0.06 89 1 -0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.03 -0.04 0.03 90 1 -0.02 0.01 0.00 -0.04 0.07 -0.01 -0.03 0.07 0.01 91 1 -0.03 0.04 0.00 -0.08 0.22 -0.10 -0.11 0.14 -0.03 92 1 -0.08 0.04 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 93 1 -0.05 -0.14 -0.08 0.01 0.03 0.01 0.01 0.02 0.01 94 1 0.10 0.14 -0.04 -0.02 -0.02 0.01 -0.01 -0.01 0.01 95 1 -0.07 0.05 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 96 1 0.02 0.30 0.00 0.01 -0.06 0.06 0.00 -0.05 0.02 97 1 0.04 -0.01 0.06 -0.01 0.00 -0.01 0.00 0.00 -0.01 98 1 0.11 -0.18 0.12 -0.02 0.02 -0.02 -0.01 0.01 -0.02 99 1 0.06 -0.17 -0.08 -0.01 0.02 0.01 -0.01 0.01 0.01 100 1 0.02 -0.10 0.11 0.00 0.01 -0.01 0.00 0.00 -0.01 101 1 0.04 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 102 1 0.02 0.04 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 103 1 -0.03 0.06 0.10 0.00 0.00 -0.02 0.00 0.00 -0.01 104 1 -0.25 0.13 0.08 0.03 -0.02 -0.01 0.01 0.00 -0.01 105 1 -0.11 0.21 -0.16 0.02 -0.03 0.02 0.01 -0.01 0.01 106 1 0.01 0.08 0.03 0.00 -0.01 0.00 0.01 -0.01 0.00 107 1 0.00 0.09 0.06 0.00 -0.01 -0.01 0.00 0.00 -0.01 108 1 0.15 0.10 -0.18 -0.02 -0.01 0.02 -0.01 0.00 0.01 109 1 0.06 0.08 -0.03 -0.01 -0.01 0.00 0.00 -0.01 -0.01 110 1 -0.12 -0.04 -0.06 0.04 -0.01 0.05 0.02 0.01 0.03 111 1 -0.02 0.02 -0.02 -0.02 0.00 0.02 -0.06 0.04 -0.02 112 1 0.02 -0.03 0.00 0.01 0.01 0.02 -0.02 0.02 -0.01 113 1 0.00 0.01 -0.03 -0.06 -0.01 -0.01 -0.04 -0.01 -0.01 85 86 87 A A A Frequencies -- 520.3537 527.8883 538.6408 Red. masses -- 7.7279 4.7771 6.3714 Frc consts -- 1.2328 0.7843 1.0891 IR Inten -- 29.4044 2.7363 74.5668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.03 -0.04 -0.03 0.01 -0.01 0.00 0.02 -0.03 -0.03 4 6 0.03 0.01 -0.04 0.01 0.00 -0.01 0.02 0.00 -0.03 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.02 0.02 -0.01 7 7 -0.02 -0.04 0.04 -0.01 -0.01 0.01 -0.02 -0.03 0.04 8 6 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.04 0.00 0.01 9 7 -0.01 0.05 0.02 0.00 0.01 0.00 -0.01 0.04 0.03 10 6 -0.02 -0.02 -0.07 0.00 0.00 -0.01 -0.01 -0.03 -0.07 11 6 0.03 0.00 0.02 0.01 0.00 0.00 0.04 -0.02 0.03 12 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.04 -0.04 -0.04 13 6 -0.02 -0.03 -0.03 0.00 -0.01 0.00 -0.03 -0.02 -0.02 14 6 0.06 0.03 0.08 0.01 0.00 0.01 0.07 0.06 0.12 15 6 0.02 -0.02 -0.04 0.01 0.00 0.00 0.02 -0.01 -0.04 16 7 0.01 0.07 0.01 0.00 0.02 0.00 0.03 0.07 0.04 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 7 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.02 0.01 19 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 21 7 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 24 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 26 6 -0.10 -0.02 0.02 0.00 0.00 0.01 -0.08 -0.03 0.05 27 6 -0.09 -0.07 0.01 -0.01 -0.01 0.00 -0.08 -0.04 0.01 28 6 -0.07 -0.05 0.06 -0.01 0.00 0.00 -0.09 0.01 0.06 29 6 -0.13 -0.04 0.01 -0.01 0.00 0.00 -0.15 -0.07 -0.01 30 6 0.03 0.01 -0.02 0.01 -0.01 0.00 0.04 -0.02 -0.05 31 6 0.07 -0.02 -0.07 0.00 0.01 -0.01 0.07 -0.01 -0.15 32 6 0.03 0.00 -0.09 0.01 -0.01 -0.01 0.09 -0.03 -0.10 33 8 0.24 0.09 -0.03 0.01 0.01 0.00 0.24 0.10 0.02 34 6 -0.01 0.03 0.00 -0.07 0.01 0.01 0.00 -0.03 0.00 35 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 36 6 0.02 0.01 0.01 0.12 0.00 0.04 -0.01 -0.01 -0.01 37 6 0.00 -0.03 -0.01 0.07 -0.08 0.01 0.01 0.02 0.01 38 6 -0.02 0.00 0.00 0.04 -0.03 -0.02 0.02 0.00 0.00 39 6 -0.02 0.00 0.01 -0.08 -0.03 0.02 0.01 -0.01 -0.01 40 7 -0.01 0.04 0.00 0.01 0.15 0.01 0.01 -0.02 0.00 41 6 -0.04 0.02 0.00 -0.11 0.08 0.01 0.03 -0.01 0.00 42 7 -0.03 -0.04 -0.02 -0.11 -0.03 -0.06 0.02 0.03 0.02 43 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.01 44 6 0.02 0.01 -0.03 0.02 -0.06 -0.04 0.02 0.01 0.02 45 6 0.03 0.00 -0.03 -0.03 -0.07 -0.02 0.00 0.03 0.01 46 6 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.01 0.00 47 6 0.02 -0.01 0.02 0.09 0.07 -0.01 -0.03 -0.01 -0.02 48 6 0.02 -0.01 0.00 0.08 0.06 -0.01 -0.01 -0.02 0.00 49 7 0.02 0.04 0.01 0.10 -0.02 0.09 -0.04 -0.02 -0.03 50 6 -0.01 -0.02 0.00 -0.08 -0.08 -0.01 0.00 0.02 -0.01 51 7 0.00 -0.03 0.00 0.03 -0.13 -0.03 -0.01 0.02 0.01 52 6 0.01 0.00 -0.01 0.11 0.00 0.02 -0.01 0.01 0.01 53 6 0.00 0.02 0.00 0.06 0.08 0.01 0.00 -0.01 -0.01 54 7 -0.02 0.01 0.01 -0.07 0.04 0.01 0.00 0.00 -0.01 55 6 0.00 -0.01 0.00 -0.02 0.03 0.00 0.01 0.01 0.00 56 6 -0.01 -0.01 0.00 -0.07 -0.01 0.00 0.01 -0.01 -0.01 57 6 -0.02 0.00 0.00 -0.08 0.02 0.02 0.02 -0.02 0.00 58 6 -0.01 0.00 0.00 0.04 0.03 -0.01 0.00 -0.02 -0.01 59 6 0.00 0.01 0.01 0.07 -0.04 0.02 -0.03 0.00 -0.01 60 6 0.00 -0.02 0.00 0.06 -0.01 -0.02 -0.02 0.01 0.00 61 6 -0.01 -0.02 0.00 -0.06 0.07 -0.05 0.04 -0.01 0.00 62 6 -0.02 0.00 -0.01 -0.09 -0.02 -0.05 0.04 0.01 0.02 63 6 -0.02 0.01 0.00 -0.08 -0.03 -0.03 0.03 0.00 0.02 64 6 0.00 -0.01 0.01 0.07 -0.02 -0.06 -0.03 0.02 0.01 65 6 0.01 -0.01 -0.02 0.05 -0.07 0.00 -0.03 0.02 0.01 66 8 0.01 0.01 0.01 -0.03 0.07 0.09 0.01 -0.03 -0.03 67 13 -0.11 0.23 -0.08 0.02 -0.05 0.02 -0.04 -0.14 0.15 68 8 0.09 -0.28 0.22 -0.01 0.04 -0.03 -0.06 0.18 -0.12 69 8 0.03 -0.07 0.02 -0.01 0.01 0.00 -0.07 0.05 0.00 70 8 -0.02 0.04 -0.03 0.01 0.00 0.01 0.02 -0.01 0.02 71 7 0.03 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 72 8 0.03 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.02 -0.05 73 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 74 1 -0.02 0.01 0.03 0.00 0.00 0.01 -0.01 0.01 0.02 75 1 0.02 0.07 0.02 0.00 0.02 0.00 0.01 0.06 0.02 76 1 0.03 -0.04 0.06 0.01 -0.01 0.01 0.03 -0.02 0.05 77 1 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.03 0.02 0.01 78 1 -0.01 -0.04 0.20 -0.01 -0.02 0.03 0.00 -0.03 0.20 79 1 0.09 0.00 0.10 0.02 -0.01 0.01 0.12 -0.01 0.14 80 1 -0.07 -0.05 -0.08 -0.01 -0.01 -0.01 -0.09 -0.04 -0.08 81 1 0.02 -0.02 -0.05 0.00 -0.01 -0.02 -0.01 -0.02 -0.12 82 1 0.05 0.04 0.02 0.02 0.01 0.00 0.12 0.09 0.04 83 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.02 84 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 85 1 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.02 86 1 0.01 0.02 0.00 0.00 0.01 0.00 0.02 0.03 0.01 87 1 -0.14 -0.03 0.13 0.00 -0.01 0.03 -0.12 -0.03 0.17 88 1 -0.19 0.03 0.07 -0.01 0.00 0.01 -0.16 -0.09 0.05 89 1 0.09 0.11 0.05 0.02 -0.01 0.01 0.15 0.04 0.07 90 1 0.08 -0.01 -0.08 0.00 0.01 -0.01 0.06 -0.01 -0.15 91 1 0.04 0.03 -0.19 0.01 -0.01 -0.01 0.12 -0.06 -0.15 92 1 0.00 0.04 -0.01 -0.05 0.01 -0.03 0.00 -0.04 0.01 93 1 -0.01 -0.01 -0.01 -0.09 -0.13 -0.09 0.00 0.00 0.01 94 1 0.00 0.03 0.00 0.09 0.09 -0.08 0.01 -0.02 0.00 95 1 -0.01 -0.01 0.01 -0.11 0.01 0.00 0.00 0.01 -0.01 96 1 0.00 0.08 0.05 -0.05 0.42 -0.42 0.01 -0.05 0.03 97 1 -0.03 0.00 0.07 0.03 -0.11 -0.06 0.05 0.04 -0.05 98 1 0.01 -0.03 0.05 -0.14 0.05 0.00 0.04 0.00 0.00 99 1 0.00 -0.02 0.00 0.09 0.07 0.01 0.01 -0.01 0.00 100 1 -0.01 0.00 0.03 -0.09 0.16 -0.01 0.02 -0.01 -0.01 101 1 0.00 -0.02 0.01 -0.06 0.00 -0.02 -0.01 0.00 -0.02 102 1 -0.01 0.01 0.02 -0.09 -0.01 0.02 0.02 -0.02 -0.01 103 1 0.01 -0.02 0.06 0.08 -0.05 -0.05 -0.01 0.00 -0.05 104 1 -0.03 0.01 0.02 0.03 0.01 -0.01 0.00 -0.01 -0.01 105 1 -0.02 0.03 -0.03 -0.08 -0.11 0.03 0.02 0.01 0.03 106 1 -0.02 0.03 0.00 -0.13 -0.03 0.09 0.04 -0.03 -0.01 107 1 0.01 0.01 0.01 0.11 0.00 0.00 -0.05 0.01 -0.01 108 1 0.02 0.01 -0.04 -0.01 -0.13 0.07 -0.02 0.01 0.02 109 1 0.00 0.03 0.01 -0.05 0.06 0.13 0.02 -0.05 -0.03 110 1 0.09 -0.26 0.17 -0.12 -0.04 -0.06 -0.04 0.18 -0.14 111 1 0.24 -0.23 0.21 -0.06 0.02 -0.04 -0.08 0.11 -0.09 112 1 -0.12 0.04 -0.07 0.04 -0.03 0.03 0.27 -0.22 0.19 113 1 -0.07 -0.06 0.03 0.04 0.00 0.00 0.16 0.07 -0.04 88 89 90 A A A Frequencies -- 552.9198 557.3922 560.9312 Red. masses -- 3.8843 4.1402 5.6188 Frc consts -- 0.6997 0.7579 1.0416 IR Inten -- 4.7674 14.8460 4.4115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.04 -0.01 2 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.02 0.00 3 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.02 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.01 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.03 -0.02 7 7 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 0.02 8 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.03 0.01 9 7 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.02 0.02 10 6 0.00 0.00 0.01 0.00 -0.04 -0.05 0.01 -0.04 -0.02 11 6 -0.01 0.00 0.00 0.07 0.05 -0.07 0.05 0.02 -0.04 12 6 0.00 0.00 0.00 0.04 0.09 0.02 0.03 0.04 0.01 13 6 0.00 0.00 0.00 -0.01 0.04 -0.04 -0.01 0.03 -0.02 14 6 0.00 0.00 -0.01 -0.06 -0.04 0.05 -0.04 -0.01 0.03 15 6 0.00 0.00 0.00 0.03 -0.06 0.02 0.02 -0.02 0.01 16 7 0.01 0.00 -0.01 -0.12 -0.01 0.05 -0.05 -0.02 0.04 17 6 0.00 0.00 0.00 -0.02 0.02 0.03 0.00 0.01 0.01 18 7 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 20 6 0.00 0.00 0.00 0.01 0.04 0.01 0.01 0.01 0.01 21 7 0.00 0.00 0.00 -0.05 0.01 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 23 6 0.00 0.00 0.00 0.05 -0.03 0.00 0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.03 -0.05 -0.01 0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 0.01 -0.03 0.04 0.01 -0.01 0.01 26 6 0.01 0.00 -0.01 -0.06 -0.06 0.09 -0.07 0.02 0.02 27 6 0.01 0.00 0.00 -0.07 0.06 0.04 -0.01 -0.02 0.05 28 6 0.00 0.00 0.00 0.06 -0.15 0.02 -0.03 0.05 -0.04 29 6 0.01 0.01 0.00 0.06 -0.10 -0.03 -0.01 0.02 -0.06 30 6 -0.01 0.00 0.01 0.02 0.12 -0.15 0.07 -0.06 -0.03 31 6 -0.01 0.00 0.01 0.12 -0.15 0.11 -0.01 0.09 -0.03 32 6 -0.01 0.00 0.00 -0.02 0.17 -0.01 0.06 -0.03 0.05 33 8 -0.02 0.00 0.00 -0.03 0.03 -0.06 0.03 -0.03 0.00 34 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.05 0.00 35 6 0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 36 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.04 -0.03 0.01 37 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 0.00 0.01 38 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 0.06 0.01 39 6 0.00 0.01 0.01 0.00 0.00 0.00 0.05 0.07 0.01 40 7 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.08 -0.02 41 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 42 7 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.03 -0.02 43 6 0.02 -0.04 0.08 0.00 0.00 0.00 -0.08 -0.02 0.05 44 6 0.09 -0.01 0.00 -0.01 0.00 0.00 -0.11 -0.03 -0.01 45 6 0.02 0.02 0.01 0.00 0.00 0.01 0.02 -0.02 -0.11 46 6 -0.01 0.05 0.04 0.00 -0.01 0.00 -0.04 -0.06 0.02 47 6 -0.02 0.03 -0.10 0.00 0.00 0.00 0.02 0.00 0.04 48 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.03 0.02 -0.02 49 7 -0.07 -0.06 -0.04 0.00 0.00 0.00 0.04 0.09 0.03 50 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.11 0.04 0.01 51 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.09 0.07 52 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 -0.05 53 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.09 -0.05 54 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.10 -0.09 0.04 55 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 56 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.08 0.01 57 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.03 -0.01 58 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.02 59 6 -0.04 0.00 -0.05 0.00 0.00 0.00 0.04 0.07 0.01 60 6 -0.07 -0.02 0.04 0.00 0.00 0.00 0.04 -0.06 0.05 61 6 0.12 0.11 -0.13 0.00 0.01 -0.01 -0.08 0.09 -0.06 62 6 0.09 0.09 0.00 0.00 0.01 0.00 -0.06 -0.01 -0.13 63 6 0.01 -0.09 0.14 -0.01 0.00 0.01 -0.05 -0.11 0.03 64 6 -0.04 0.21 -0.12 0.00 0.01 -0.01 0.17 0.01 -0.12 65 6 -0.12 -0.07 0.12 0.00 -0.01 0.00 0.09 -0.10 0.07 66 8 0.03 -0.11 -0.01 0.00 0.00 0.00 -0.08 0.06 0.08 67 13 0.00 0.02 -0.02 0.00 -0.01 0.03 -0.02 0.01 0.02 68 8 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 0.02 -0.01 69 8 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.01 70 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 72 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 73 8 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 0.03 0.03 0.02 0.03 0.03 0.00 75 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.03 0.01 76 1 0.00 0.00 0.00 0.02 0.03 0.01 0.04 0.01 0.00 77 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.02 -0.01 78 1 0.00 0.00 -0.01 0.03 0.04 0.02 0.00 -0.02 0.03 79 1 -0.01 0.00 0.00 0.06 0.06 -0.08 0.04 0.02 -0.05 80 1 0.00 0.00 0.01 0.07 0.00 -0.14 0.03 0.01 -0.06 81 1 0.00 0.00 0.01 0.08 0.00 0.03 0.06 0.02 0.00 82 1 0.00 0.00 0.00 -0.10 0.00 0.00 -0.02 -0.01 -0.01 83 1 0.00 0.00 0.00 -0.01 -0.01 -0.06 -0.01 -0.01 -0.02 84 1 0.00 0.00 0.00 0.03 -0.03 0.04 0.01 0.00 0.01 85 1 0.00 0.00 0.00 -0.01 -0.04 -0.05 -0.01 -0.02 -0.02 86 1 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 -0.02 0.00 87 1 0.01 0.00 -0.01 0.03 -0.20 0.13 -0.09 0.07 -0.02 88 1 0.01 0.01 0.00 -0.05 0.11 -0.08 0.02 -0.06 0.01 89 1 -0.01 0.00 0.00 -0.15 0.43 -0.32 0.14 -0.20 0.03 90 1 0.00 0.00 0.00 0.06 -0.24 0.16 -0.08 0.10 -0.03 91 1 -0.01 0.00 0.01 -0.09 0.33 -0.15 0.11 -0.11 0.06 92 1 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.05 0.01 93 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.08 0.04 -0.02 94 1 -0.01 0.03 -0.03 0.00 -0.01 0.00 -0.07 0.03 0.00 95 1 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.02 -0.02 96 1 -0.04 0.06 -0.21 0.01 0.00 0.02 -0.05 -0.13 -0.15 97 1 0.11 -0.01 -0.03 0.00 0.01 -0.01 -0.09 -0.02 -0.04 98 1 -0.01 0.02 0.13 0.00 0.00 -0.01 -0.12 -0.04 0.06 99 1 0.07 0.04 0.09 -0.01 0.00 0.00 -0.01 0.00 -0.15 100 1 0.00 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.14 0.07 101 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.07 0.06 102 1 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.04 0.00 0.01 103 1 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.03 0.09 0.09 104 1 0.05 0.10 -0.16 0.00 0.01 0.00 -0.01 0.12 -0.02 105 1 -0.02 -0.08 0.18 -0.01 0.00 0.01 -0.02 -0.10 -0.05 106 1 -0.05 -0.43 0.33 -0.01 -0.02 0.02 -0.15 -0.16 0.27 107 1 -0.06 0.23 -0.20 0.00 0.02 -0.01 0.22 0.09 -0.14 108 1 -0.13 -0.23 0.26 0.00 -0.02 0.01 0.03 -0.14 0.12 109 1 0.02 -0.19 0.03 0.00 0.00 0.01 -0.10 0.07 0.10 110 1 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 0.03 -0.03 111 1 0.02 -0.02 0.02 -0.02 0.01 0.00 0.04 0.01 0.00 112 1 -0.03 0.02 -0.02 0.11 -0.07 0.08 0.00 -0.01 -0.01 113 1 -0.02 -0.01 0.00 0.00 0.03 -0.02 0.00 0.01 -0.01 91 92 93 A A A Frequencies -- 561.4607 567.2159 568.2334 Red. masses -- 5.0617 5.1890 6.8126 Frc consts -- 0.9401 0.9836 1.2960 IR Inten -- 17.2938 13.8749 9.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.01 0.00 0.03 -0.01 -0.01 0.17 -0.05 2 6 -0.05 0.03 -0.01 -0.03 0.01 0.00 -0.16 0.07 0.02 3 6 -0.01 -0.03 -0.01 0.00 -0.02 0.00 -0.01 -0.08 0.03 4 6 0.01 -0.03 0.01 0.00 -0.01 0.00 0.02 -0.07 0.03 5 6 0.06 0.01 -0.01 0.03 0.01 -0.01 0.16 0.04 -0.06 6 6 0.00 0.05 -0.04 0.00 0.03 -0.01 0.00 0.17 -0.08 7 7 0.01 -0.03 0.03 0.00 -0.03 0.01 0.00 -0.13 0.06 8 6 0.00 -0.05 0.01 0.00 -0.02 0.01 -0.01 -0.11 0.04 9 7 0.00 -0.04 0.03 0.00 -0.02 0.01 -0.02 -0.11 0.05 10 6 0.02 -0.06 -0.04 0.00 -0.02 0.01 -0.01 -0.09 0.05 11 6 0.09 0.04 -0.08 0.01 -0.01 0.00 0.03 -0.06 0.01 12 6 0.06 0.10 0.03 0.02 -0.01 -0.01 0.09 -0.05 -0.02 13 6 -0.01 0.05 -0.04 0.00 0.03 -0.01 0.00 0.14 -0.04 14 6 -0.10 -0.05 0.03 -0.01 0.02 0.00 -0.06 0.10 -0.03 15 6 0.04 -0.06 0.02 -0.01 0.02 0.00 -0.09 0.10 0.02 16 7 -0.12 -0.05 0.08 0.00 -0.01 0.00 0.01 -0.05 0.01 17 6 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.09 -0.08 -0.04 18 7 -0.04 0.00 0.00 0.02 -0.01 -0.01 0.10 -0.07 -0.04 19 6 -0.01 0.02 0.00 0.01 -0.01 0.00 0.05 -0.06 0.00 20 6 0.02 0.03 0.02 0.01 -0.01 -0.01 0.06 -0.06 -0.03 21 7 -0.04 0.00 -0.01 0.02 -0.01 0.00 0.12 -0.08 -0.02 22 6 0.01 0.00 -0.04 -0.01 0.00 0.03 -0.08 -0.03 0.16 23 6 0.04 -0.01 0.00 -0.02 0.02 0.01 -0.15 0.12 0.04 24 6 0.02 -0.04 -0.01 -0.02 0.02 0.00 -0.12 0.14 0.03 25 6 0.01 -0.02 0.03 0.00 0.02 -0.02 -0.01 0.12 -0.14 26 6 -0.12 0.04 0.05 0.00 -0.01 0.01 0.01 -0.03 0.01 27 6 -0.02 -0.03 0.10 0.00 0.01 0.00 -0.01 0.04 -0.01 28 6 -0.04 0.08 -0.11 0.00 -0.01 0.00 0.02 -0.02 0.00 29 6 0.01 0.05 -0.11 0.01 -0.01 0.00 0.03 -0.03 0.01 30 6 0.14 -0.11 -0.05 0.00 0.01 -0.01 -0.02 0.04 -0.02 31 6 -0.04 0.19 -0.03 0.01 -0.01 0.01 0.02 -0.04 0.03 32 6 0.09 -0.06 0.12 0.00 0.01 0.00 -0.02 0.04 0.00 33 8 -0.01 -0.08 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 34 6 -0.02 -0.02 0.00 0.07 0.13 0.01 -0.02 -0.03 0.00 35 6 -0.03 0.00 0.00 0.14 -0.02 -0.02 -0.03 0.00 0.00 36 6 0.02 0.02 -0.01 -0.01 -0.07 0.04 0.00 0.02 -0.02 37 6 0.01 0.00 -0.01 -0.04 -0.06 0.02 0.01 0.01 -0.01 38 6 0.02 -0.03 0.00 -0.09 0.10 0.02 0.02 -0.02 0.00 39 6 -0.02 -0.03 0.00 0.06 0.13 0.03 -0.01 -0.03 -0.01 40 7 0.01 0.04 0.01 -0.05 -0.08 -0.03 0.01 0.02 0.01 41 6 0.00 0.03 0.01 -0.05 -0.09 0.00 0.01 0.02 0.00 42 7 0.00 0.01 0.01 -0.05 -0.09 -0.07 0.01 0.02 0.02 43 6 0.03 0.01 -0.02 -0.05 -0.09 0.13 0.01 0.02 -0.04 44 6 0.04 0.02 0.01 0.06 -0.05 -0.01 -0.01 0.02 0.00 45 6 0.00 0.01 0.05 0.09 -0.01 -0.11 -0.02 0.00 0.04 46 6 0.02 0.02 -0.01 0.00 0.13 0.07 0.00 -0.03 -0.02 47 6 0.00 0.00 -0.02 -0.03 0.10 -0.03 0.01 -0.02 0.01 48 6 0.01 -0.01 0.01 -0.01 0.09 -0.04 0.00 -0.02 0.01 49 7 -0.02 -0.04 -0.01 -0.02 -0.08 -0.02 0.01 0.02 0.00 50 6 -0.04 -0.02 0.00 0.02 -0.06 -0.01 -0.01 0.01 0.00 51 7 0.00 -0.04 -0.03 0.02 -0.07 0.03 0.00 0.01 -0.01 52 6 0.05 0.00 0.02 0.02 -0.02 -0.03 0.00 0.00 0.01 53 6 0.01 0.04 0.03 0.03 -0.01 -0.05 -0.01 0.01 0.02 54 7 -0.04 0.04 -0.02 0.02 -0.07 0.05 -0.01 0.02 -0.02 55 6 0.02 0.00 0.00 -0.08 0.00 0.02 0.02 0.00 0.00 56 6 -0.01 -0.03 0.00 -0.05 0.07 0.00 0.01 -0.02 0.00 57 6 -0.03 -0.01 0.00 -0.04 0.07 0.03 0.01 -0.02 -0.01 58 6 -0.01 0.00 -0.01 0.06 0.06 0.00 -0.02 -0.01 0.00 59 6 -0.02 -0.03 -0.01 -0.03 -0.08 -0.01 0.01 0.02 0.00 60 6 -0.02 0.02 -0.02 -0.01 0.06 -0.04 0.00 -0.02 0.01 61 6 0.04 -0.04 0.02 0.02 -0.04 0.05 0.00 0.01 -0.01 62 6 0.03 0.01 0.06 0.03 -0.03 0.07 -0.01 0.01 -0.01 63 6 0.01 0.05 -0.01 0.05 0.07 -0.05 -0.01 -0.01 0.01 64 6 -0.08 0.01 0.05 -0.07 -0.05 0.09 0.01 0.01 -0.02 65 6 -0.05 0.04 -0.03 -0.03 0.09 -0.04 0.00 -0.02 0.01 66 8 0.04 -0.03 -0.04 0.02 -0.01 -0.04 0.00 0.00 0.01 67 13 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 68 8 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 69 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.05 0.05 0.01 0.02 0.02 -0.01 0.13 0.09 -0.04 75 1 -0.04 0.04 0.01 -0.03 0.02 0.00 -0.16 0.09 0.02 76 1 0.06 0.03 -0.01 0.03 0.01 -0.01 0.16 0.07 -0.06 77 1 -0.05 0.02 -0.02 -0.03 0.02 0.00 -0.12 0.11 -0.03 78 1 0.00 -0.03 0.02 -0.01 -0.04 0.00 -0.03 -0.18 0.03 79 1 0.06 0.04 -0.12 0.00 0.00 -0.01 -0.03 0.02 -0.04 80 1 0.08 0.02 -0.12 -0.02 0.03 0.00 -0.11 0.16 0.01 81 1 0.12 0.03 0.04 0.00 0.03 -0.02 -0.02 0.19 -0.03 82 1 -0.07 -0.03 -0.02 0.01 -0.03 -0.01 0.08 -0.18 -0.08 83 1 -0.01 -0.02 -0.05 -0.01 0.00 0.03 -0.08 -0.01 0.17 84 1 0.02 -0.01 0.03 -0.01 0.02 -0.02 -0.07 0.13 -0.10 85 1 -0.02 -0.04 -0.05 -0.01 0.01 0.02 -0.08 0.04 0.15 86 1 -0.01 -0.04 0.01 0.00 0.02 -0.02 -0.02 0.15 -0.12 87 1 -0.16 0.14 -0.05 0.00 -0.01 0.00 0.01 -0.02 -0.01 88 1 0.06 -0.09 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 89 1 0.24 -0.41 0.05 -0.01 0.03 -0.02 -0.06 0.10 -0.07 90 1 -0.17 0.20 -0.03 0.00 -0.02 0.01 0.03 -0.08 0.05 91 1 0.19 -0.22 0.13 -0.01 0.02 -0.01 -0.02 0.05 -0.01 92 1 0.01 -0.02 0.00 -0.05 0.13 -0.01 0.01 -0.03 0.01 93 1 -0.04 -0.02 0.01 0.13 0.00 -0.07 -0.03 0.00 0.01 94 1 0.03 -0.02 0.00 -0.09 0.13 -0.02 0.02 -0.03 0.01 95 1 -0.04 -0.01 0.00 0.12 0.03 -0.02 -0.03 0.00 -0.02 96 1 0.02 0.05 0.08 -0.12 -0.02 -0.42 0.03 0.00 0.12 97 1 0.04 0.02 0.00 0.05 -0.01 0.01 -0.01 0.01 0.00 98 1 0.06 0.02 -0.03 -0.12 0.13 0.19 0.04 -0.03 -0.05 99 1 0.00 0.00 0.06 0.14 0.16 -0.10 -0.04 -0.04 0.03 100 1 -0.01 0.06 -0.03 -0.08 0.01 0.08 0.02 0.00 -0.03 101 1 -0.01 -0.03 -0.03 0.01 0.08 0.01 0.00 -0.02 0.00 102 1 -0.02 0.00 0.00 -0.07 -0.01 0.07 0.01 0.00 -0.02 103 1 0.01 -0.04 -0.03 0.08 0.04 0.04 -0.02 -0.01 -0.01 104 1 0.01 -0.04 0.01 0.03 -0.12 0.02 -0.01 0.03 0.00 105 1 0.00 0.05 0.03 0.03 0.01 0.03 -0.01 0.00 0.00 106 1 0.06 0.05 -0.11 0.11 0.16 -0.21 -0.03 -0.04 0.05 107 1 -0.10 -0.02 0.06 -0.12 -0.13 0.11 0.02 0.03 -0.02 108 1 -0.02 0.05 -0.05 -0.01 0.12 -0.07 0.00 -0.03 0.01 109 1 0.05 -0.04 -0.04 0.04 -0.03 -0.06 -0.01 0.01 0.01 110 1 0.01 -0.01 0.00 -0.07 -0.02 -0.03 0.01 0.00 0.01 111 1 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 112 1 -0.02 0.03 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 113 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 576.4815 581.3846 582.5173 Red. masses -- 5.4020 5.6037 6.0027 Frc consts -- 1.0577 1.1160 1.2001 IR Inten -- 15.1051 3.9828 5.5076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.04 0.08 -0.10 0.03 -0.03 0.07 2 6 -0.02 0.00 -0.01 -0.09 0.06 0.06 0.04 -0.04 -0.05 3 6 -0.01 -0.01 0.00 0.03 -0.05 0.08 -0.03 0.02 -0.07 4 6 0.00 -0.01 0.01 0.02 -0.06 -0.01 -0.02 0.03 0.02 5 6 0.01 0.00 0.00 0.11 0.00 -0.09 -0.05 0.01 0.07 6 6 0.00 0.01 -0.02 0.02 0.14 0.02 -0.01 -0.09 -0.04 7 7 0.01 0.00 0.01 -0.03 -0.12 0.00 0.03 0.08 0.01 8 6 0.00 -0.01 0.00 -0.03 -0.05 0.05 0.02 0.02 -0.04 9 7 0.00 -0.01 0.01 -0.04 -0.06 0.02 0.03 0.02 -0.01 10 6 -0.01 -0.01 -0.01 0.08 -0.01 0.09 -0.07 -0.01 -0.07 11 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.03 0.00 0.02 12 6 0.01 0.01 0.01 -0.08 -0.01 -0.09 0.06 0.02 0.08 13 6 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 -0.03 -0.02 14 6 -0.01 0.00 0.00 0.01 0.02 -0.02 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.01 0.00 0.03 16 7 0.00 0.00 0.00 0.05 -0.01 -0.01 -0.03 0.01 0.01 17 6 0.00 0.01 0.00 -0.07 0.03 0.02 0.04 0.00 -0.02 18 7 -0.01 0.01 0.00 -0.06 0.05 0.05 0.03 -0.02 -0.03 19 6 0.00 0.00 0.00 -0.03 0.07 0.00 0.00 -0.04 0.00 20 6 0.00 0.00 0.01 -0.09 0.01 -0.02 0.06 0.00 0.03 21 7 0.00 0.00 -0.01 -0.05 0.09 0.05 0.02 -0.06 -0.04 22 6 0.00 0.00 -0.01 0.07 0.07 -0.10 -0.05 -0.05 0.04 23 6 0.01 0.00 0.00 0.04 -0.12 -0.06 0.00 0.08 0.04 24 6 0.00 -0.01 -0.01 0.13 -0.06 0.02 -0.09 0.01 -0.03 25 6 0.00 0.00 0.01 -0.02 -0.11 0.07 0.03 0.07 -0.02 26 6 0.01 0.00 0.00 0.05 0.00 -0.02 -0.02 0.00 0.01 27 6 0.00 0.00 0.00 0.02 0.00 -0.04 -0.01 0.00 0.02 28 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 29 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 -0.02 30 6 0.00 0.00 0.00 -0.05 0.01 0.04 0.02 -0.01 -0.02 31 6 0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.00 0.02 0.01 32 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.01 0.01 0.02 33 8 -0.02 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 -0.01 34 6 -0.05 -0.05 -0.07 0.03 0.05 0.05 0.05 0.09 0.05 35 6 -0.07 0.02 0.06 0.07 -0.02 -0.04 0.12 -0.04 -0.05 36 6 0.01 0.03 0.10 0.01 -0.03 -0.04 0.01 -0.06 -0.05 37 6 0.01 0.03 0.00 -0.01 -0.05 0.01 -0.01 -0.07 0.00 38 6 0.04 -0.05 -0.06 -0.03 0.04 0.04 -0.06 0.08 0.04 39 6 -0.02 -0.09 0.06 0.01 0.07 -0.03 0.03 0.12 -0.02 40 7 0.03 0.05 -0.06 -0.03 -0.02 0.03 -0.06 -0.04 0.03 41 6 0.04 0.03 0.04 -0.05 -0.02 -0.01 -0.08 -0.04 -0.01 42 7 0.03 0.06 -0.05 -0.04 -0.06 0.00 -0.07 -0.09 0.01 43 6 0.03 -0.01 0.22 0.03 -0.04 -0.05 0.05 -0.06 -0.08 44 6 0.05 -0.03 0.00 0.08 0.02 0.01 0.13 0.03 0.02 45 6 -0.03 0.07 -0.19 -0.01 0.04 0.06 -0.01 0.06 0.11 46 6 -0.11 -0.01 0.01 0.02 0.04 -0.01 0.04 0.06 -0.01 47 6 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 -0.04 -0.01 -0.03 48 6 0.11 -0.03 -0.02 0.01 -0.04 0.00 0.02 -0.07 0.01 49 7 -0.07 -0.08 -0.02 -0.03 0.02 0.00 -0.06 0.03 0.00 50 6 -0.03 0.09 0.01 -0.05 0.02 0.01 -0.07 0.03 0.02 51 7 -0.07 0.10 0.10 -0.03 0.02 -0.02 -0.04 0.02 -0.03 52 6 -0.06 0.08 -0.05 0.02 0.03 0.02 0.03 0.05 0.03 53 6 -0.04 0.01 -0.03 -0.01 0.04 0.03 -0.02 0.07 0.06 54 7 -0.01 0.03 0.09 -0.05 0.07 -0.02 -0.07 0.11 -0.03 55 6 0.11 0.06 -0.02 0.07 0.02 -0.01 0.11 0.04 -0.02 56 6 0.08 -0.07 0.00 0.03 -0.07 0.00 0.05 -0.11 0.00 57 6 0.09 -0.12 -0.05 0.01 -0.06 -0.02 0.02 -0.10 -0.03 58 6 -0.06 -0.11 0.00 -0.05 -0.05 0.00 -0.07 -0.07 0.00 59 6 -0.04 -0.06 -0.01 -0.03 0.02 0.01 -0.05 0.03 0.01 60 6 -0.02 0.05 -0.02 -0.01 0.00 0.00 -0.02 0.01 0.01 61 6 -0.03 0.00 0.02 -0.04 0.01 0.00 -0.07 0.02 0.00 62 6 0.01 -0.07 -0.01 -0.01 -0.04 -0.05 -0.01 -0.07 -0.08 63 6 0.09 0.00 -0.04 0.04 -0.02 -0.01 0.08 -0.04 -0.01 64 6 0.05 -0.06 0.04 0.07 -0.03 0.00 0.12 -0.05 0.00 65 6 0.03 0.07 0.03 0.04 0.02 0.03 0.07 0.03 0.06 66 8 -0.05 0.03 0.00 -0.04 0.03 0.01 -0.07 0.04 0.02 67 13 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 68 8 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 69 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 70 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 74 1 0.02 0.02 0.02 0.02 -0.01 -0.20 0.01 0.03 0.16 75 1 -0.02 0.00 0.00 -0.10 0.08 0.02 0.05 -0.05 -0.01 76 1 0.02 0.01 0.00 0.10 -0.02 -0.11 -0.05 0.03 0.08 77 1 -0.01 0.00 -0.02 -0.06 0.13 0.12 0.02 -0.09 -0.12 78 1 0.01 0.00 0.01 -0.09 -0.25 -0.12 0.08 0.17 0.11 79 1 0.00 0.00 -0.01 0.06 -0.02 0.00 -0.04 0.01 -0.01 80 1 0.00 0.00 -0.01 0.07 0.08 0.12 -0.06 -0.07 -0.10 81 1 0.01 0.01 0.02 -0.01 -0.01 -0.15 0.01 0.00 0.11 82 1 -0.01 -0.01 -0.01 0.07 0.29 0.16 -0.07 -0.20 -0.12 83 1 0.00 -0.01 -0.01 0.10 0.08 -0.08 -0.06 -0.07 0.03 84 1 0.01 0.00 0.01 -0.06 -0.16 0.02 0.08 0.12 0.02 85 1 -0.01 -0.01 -0.01 0.18 0.08 -0.01 -0.14 -0.08 -0.04 86 1 0.00 0.00 0.01 0.02 -0.10 0.08 -0.01 0.06 -0.03 87 1 0.01 0.00 0.00 0.04 0.01 -0.02 -0.01 -0.01 0.01 88 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 89 1 -0.01 0.01 -0.01 -0.04 0.04 0.04 0.02 -0.03 -0.02 90 1 0.00 0.00 0.00 0.04 -0.02 -0.03 -0.02 0.01 0.01 91 1 -0.01 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.00 92 1 0.02 -0.03 -0.20 -0.03 0.04 0.11 -0.06 0.08 0.12 93 1 -0.08 0.04 -0.02 0.06 -0.04 -0.03 0.11 -0.07 -0.02 94 1 0.02 -0.05 -0.13 -0.02 0.07 0.06 -0.03 0.11 0.07 95 1 -0.05 -0.05 0.11 0.04 0.03 -0.09 0.07 0.05 -0.07 96 1 -0.03 0.12 -0.41 -0.02 -0.01 0.10 -0.04 -0.01 0.12 97 1 0.07 -0.20 0.00 0.06 0.02 0.03 0.11 0.05 0.04 98 1 -0.17 -0.05 0.20 0.09 0.02 -0.02 0.15 0.03 -0.04 99 1 0.22 0.02 -0.11 0.02 -0.02 0.08 0.03 -0.02 0.13 100 1 0.15 -0.01 0.07 0.06 0.05 -0.04 0.09 0.08 -0.07 101 1 -0.06 -0.09 0.10 -0.03 -0.07 -0.01 -0.06 -0.11 0.00 102 1 0.14 -0.06 -0.03 0.04 0.00 -0.04 0.07 0.00 -0.07 103 1 -0.06 -0.09 0.07 -0.04 -0.06 -0.03 -0.06 -0.10 -0.05 104 1 0.01 -0.06 -0.01 -0.04 0.02 0.01 -0.08 0.03 0.02 105 1 0.05 -0.07 -0.02 0.01 -0.04 -0.05 0.02 -0.08 -0.08 106 1 0.09 0.10 -0.07 0.02 0.03 0.04 0.04 0.05 0.06 107 1 -0.01 -0.13 0.02 0.05 -0.04 -0.03 0.09 -0.07 -0.04 108 1 0.03 0.08 0.02 0.04 0.02 0.03 0.07 0.04 0.05 109 1 -0.04 0.00 -0.01 -0.04 0.03 0.01 -0.07 0.04 0.01 110 1 0.04 0.01 0.01 -0.05 -0.03 -0.01 -0.07 -0.04 -0.02 111 1 0.03 -0.01 0.01 -0.03 -0.01 -0.01 -0.03 -0.01 0.00 112 1 -0.05 0.05 -0.03 0.00 0.01 0.01 0.05 -0.03 0.04 113 1 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.03 0.00 0.01 97 98 99 A A A Frequencies -- 583.8718 587.8347 589.9906 Red. masses -- 5.1305 3.8838 4.2394 Frc consts -- 1.0305 0.7907 0.8695 IR Inten -- 4.3129 4.8939 0.6182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 -0.11 0.04 0.03 0.15 0.00 0.00 0.01 2 6 0.13 0.01 0.08 -0.01 -0.04 -0.10 0.01 -0.01 -0.01 3 6 0.07 0.07 0.08 -0.01 -0.02 -0.08 0.00 0.00 -0.01 4 6 0.00 0.03 -0.09 0.03 0.04 0.06 0.00 0.01 0.00 5 6 -0.11 -0.05 -0.07 0.01 0.03 0.11 0.00 0.00 0.02 6 6 0.02 -0.02 0.18 -0.05 -0.07 -0.13 0.00 -0.02 -0.01 7 7 -0.06 0.01 -0.09 0.01 0.03 0.05 0.00 0.01 0.00 8 6 -0.02 0.07 0.03 -0.02 0.01 -0.02 0.00 0.00 0.00 9 7 -0.01 0.10 -0.02 -0.02 0.01 -0.06 0.00 0.00 -0.01 10 6 0.09 0.06 0.09 0.02 0.00 -0.01 0.00 0.00 -0.01 11 6 0.04 0.02 -0.06 0.03 0.00 0.01 0.00 0.00 0.00 12 6 -0.02 -0.03 -0.12 -0.01 -0.01 -0.01 0.01 0.00 0.00 13 6 0.02 0.04 0.00 0.00 0.01 0.02 0.00 0.00 0.00 14 6 -0.04 -0.02 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.00 -0.03 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 16 7 -0.07 -0.04 0.04 -0.01 -0.04 0.00 -0.01 0.00 0.00 17 6 0.01 -0.08 0.02 -0.03 -0.02 -0.02 0.00 0.00 0.00 18 7 0.07 -0.09 0.00 -0.04 -0.04 -0.03 0.00 -0.01 -0.01 19 6 0.07 -0.01 -0.02 0.06 0.06 0.05 0.01 0.01 0.01 20 6 -0.02 -0.03 -0.07 -0.07 -0.06 -0.05 -0.01 -0.01 -0.01 21 7 0.05 0.00 0.06 0.06 0.04 0.04 0.01 0.00 0.00 22 6 0.01 0.02 0.10 0.09 0.08 0.06 0.01 0.01 0.01 23 6 -0.12 -0.02 0.00 -0.14 -0.11 -0.09 -0.02 -0.01 -0.01 24 6 -0.01 0.11 0.07 0.14 0.11 0.09 0.01 0.02 0.01 25 6 -0.04 0.02 -0.11 -0.09 -0.08 -0.07 -0.01 -0.01 -0.01 26 6 -0.08 -0.02 0.05 -0.02 -0.02 0.00 -0.01 0.00 0.00 27 6 -0.04 0.01 0.06 0.00 0.01 0.01 0.00 0.00 0.00 28 6 -0.01 -0.02 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 29 6 0.02 -0.02 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 30 6 0.07 0.00 -0.07 0.01 0.00 -0.02 0.01 0.00 0.00 31 6 0.02 0.03 0.04 0.00 0.01 0.02 0.00 0.00 0.00 32 6 0.03 0.04 0.06 0.01 0.01 0.02 0.00 0.00 0.00 33 8 -0.01 -0.03 -0.03 -0.02 -0.01 0.00 -0.01 0.00 0.00 34 6 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 -0.08 0.23 35 6 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.07 0.05 -0.15 36 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.05 -0.10 37 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 0.13 38 6 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.05 -0.07 0.15 39 6 0.00 0.01 0.01 0.01 0.00 0.02 -0.06 -0.01 -0.24 40 7 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.03 0.08 41 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 42 7 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.05 -0.11 43 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.02 0.00 0.04 44 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 45 6 0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.01 -0.07 46 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 47 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.01 0.02 48 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 49 7 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.03 50 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 51 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 52 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 53 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 -0.02 -0.03 54 7 -0.01 0.02 0.00 0.00 0.01 0.00 0.02 -0.04 0.04 55 6 0.03 0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 0.01 56 6 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.04 -0.01 57 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 0.02 58 6 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.03 0.02 -0.01 59 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.03 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 61 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 62 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.03 63 6 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 0.00 64 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 65 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.04 0.05 66 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 67 13 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 68 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 69 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.19 -0.17 -0.31 0.07 0.10 0.32 0.00 0.01 0.03 75 1 0.11 0.02 0.02 0.00 -0.03 -0.09 0.01 -0.01 0.00 76 1 -0.12 -0.12 -0.09 0.01 0.02 0.11 -0.01 0.00 0.01 77 1 0.14 0.07 0.30 -0.08 -0.12 -0.30 0.00 -0.02 -0.03 78 1 -0.11 -0.08 -0.24 0.02 0.05 0.15 0.01 0.02 0.01 79 1 0.05 0.03 -0.05 0.03 -0.01 0.00 0.00 0.01 0.00 80 1 0.12 0.06 0.09 -0.01 0.02 0.03 0.00 0.00 -0.01 81 1 -0.03 -0.04 -0.14 0.03 0.02 -0.02 0.00 0.00 0.01 82 1 0.05 0.07 0.11 0.14 0.14 0.09 0.01 0.00 0.00 83 1 -0.02 0.08 0.12 0.10 0.09 0.07 0.01 0.01 0.01 84 1 -0.13 -0.06 -0.11 -0.29 -0.24 -0.19 -0.04 -0.03 -0.03 85 1 0.08 0.12 0.18 0.30 0.25 0.20 0.03 0.03 0.03 86 1 0.02 0.01 -0.10 -0.07 -0.06 -0.05 -0.01 -0.01 -0.01 87 1 -0.07 -0.01 0.02 -0.02 0.00 -0.03 0.00 0.00 0.00 88 1 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 89 1 0.06 -0.03 -0.09 0.00 -0.01 -0.03 0.00 0.00 -0.01 90 1 -0.06 0.00 0.06 -0.02 -0.01 0.02 -0.01 0.00 0.00 91 1 0.06 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 92 1 -0.01 0.01 -0.01 -0.01 0.02 -0.05 0.10 -0.12 0.49 93 1 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.07 0.05 -0.15 94 1 0.00 0.01 0.00 -0.01 0.01 -0.02 0.05 -0.07 0.14 95 1 0.01 0.00 0.01 0.01 -0.01 0.05 -0.12 0.07 -0.50 96 1 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.06 0.02 0.20 97 1 0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.06 0.07 98 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.05 0.01 0.04 99 1 0.02 0.00 0.01 -0.01 0.00 0.01 0.08 0.02 -0.05 100 1 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.02 0.05 101 1 -0.01 -0.03 0.02 0.00 -0.01 0.00 0.01 0.04 -0.01 102 1 0.02 0.00 -0.03 0.00 0.00 -0.01 -0.02 -0.02 0.05 103 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.02 104 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 105 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.04 -0.03 106 1 0.01 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.02 107 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.04 108 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.04 0.05 109 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 110 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 111 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.04 -0.01 0.02 112 1 0.05 -0.02 0.04 0.01 0.00 0.01 -0.04 0.02 -0.03 113 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 100 101 102 A A A Frequencies -- 592.6824 596.6237 598.2513 Red. masses -- 6.4066 4.8838 4.2540 Frc consts -- 1.3259 1.0242 0.8970 IR Inten -- 6.3210 4.8591 0.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 -0.14 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.04 0.09 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.04 0.03 0.02 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.07 -0.07 -0.06 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 -0.04 -0.09 0.00 0.00 0.00 6 6 0.01 0.01 0.01 0.07 0.04 0.11 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.05 0.04 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.05 -0.03 -0.03 0.00 0.00 0.00 9 7 0.00 -0.01 0.01 0.08 -0.03 0.13 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 -0.17 -0.07 -0.16 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 0.02 0.04 -0.01 0.00 0.00 12 6 0.01 0.01 0.00 0.12 0.08 0.18 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.07 -0.03 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.02 0.03 -0.03 0.00 0.00 0.00 18 7 0.00 0.00 0.00 -0.10 -0.05 -0.08 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.05 0.05 0.07 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.08 0.05 0.06 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 -0.09 -0.07 -0.07 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.10 0.08 0.05 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.07 -0.05 -0.03 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.01 31 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 32 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.01 0.00 33 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 34 6 -0.05 -0.02 -0.12 0.00 0.01 0.00 -0.01 0.00 0.00 35 6 -0.05 0.00 0.09 0.01 0.00 0.00 -0.01 0.01 0.01 36 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.01 0.01 0.00 37 6 0.02 0.03 -0.07 0.00 0.00 0.00 0.01 0.00 -0.01 38 6 0.04 -0.03 -0.09 0.00 0.01 0.00 0.01 -0.01 -0.01 39 6 -0.01 -0.07 0.11 0.00 0.01 0.00 -0.01 -0.01 0.00 40 7 0.02 0.06 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 41 6 0.00 0.03 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 42 7 0.01 0.03 0.09 0.00 0.00 0.00 -0.01 0.00 0.01 43 6 0.05 -0.01 -0.10 0.00 0.00 0.00 0.02 -0.01 -0.02 44 6 0.07 0.01 0.06 0.00 0.00 0.00 0.01 -0.02 0.01 45 6 0.06 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.02 46 6 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 47 6 -0.11 -0.01 0.02 0.01 0.00 0.00 -0.02 0.02 0.01 48 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 7 -0.13 0.02 -0.07 0.01 0.00 0.00 -0.02 -0.01 -0.01 50 6 0.03 -0.07 -0.02 0.00 0.00 0.00 0.02 -0.02 0.00 51 7 0.06 -0.08 -0.05 0.00 0.00 0.00 0.02 -0.04 0.10 52 6 0.04 -0.08 0.03 0.00 0.00 0.01 -0.01 0.00 -0.11 53 6 0.05 -0.03 -0.04 0.00 0.00 0.00 0.02 -0.04 0.10 54 7 0.03 -0.08 0.01 0.00 0.00 0.00 0.02 0.00 -0.14 55 6 -0.12 -0.06 0.06 0.01 0.00 0.01 -0.05 0.01 -0.17 56 6 -0.07 0.09 -0.05 0.00 0.00 -0.01 0.00 0.00 0.26 57 6 -0.06 0.10 0.10 0.00 -0.01 0.01 -0.05 0.08 -0.24 58 6 0.09 0.10 -0.04 0.00 0.00 -0.01 0.05 0.00 0.21 59 6 -0.13 0.02 -0.05 0.01 0.00 0.00 -0.02 -0.01 -0.02 60 6 -0.10 0.04 0.02 0.01 0.00 0.00 -0.02 0.01 0.00 61 6 -0.08 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 62 6 0.05 -0.12 -0.13 0.00 0.01 0.01 0.01 -0.02 -0.01 63 6 0.20 -0.08 0.01 -0.01 0.00 0.00 0.04 -0.01 0.00 64 6 0.17 -0.03 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 65 6 0.06 0.11 0.15 0.00 -0.01 -0.01 0.00 0.03 0.03 66 8 -0.12 0.03 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 67 13 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 -0.02 -0.03 -0.06 -0.24 0.00 0.00 -0.01 75 1 -0.01 0.00 0.00 0.01 0.00 0.16 0.00 0.00 0.00 76 1 0.00 0.00 -0.01 0.00 0.06 -0.06 0.00 0.00 0.00 77 1 0.00 0.01 0.02 0.10 0.09 0.29 0.00 0.00 0.01 78 1 0.00 0.00 -0.02 0.10 0.14 0.02 0.00 0.00 0.00 79 1 -0.01 0.01 -0.01 -0.10 0.07 0.01 -0.01 0.00 0.00 80 1 0.01 0.00 -0.01 -0.10 -0.13 -0.25 0.00 -0.01 -0.01 81 1 0.00 0.00 0.01 0.03 0.01 0.28 0.00 0.00 0.01 82 1 -0.01 0.00 0.00 -0.04 -0.12 -0.10 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.06 -0.02 0.02 0.00 0.00 0.00 84 1 -0.01 -0.01 -0.01 -0.22 -0.19 -0.17 -0.01 -0.01 0.00 85 1 0.01 0.01 0.01 0.17 0.16 0.10 0.01 0.01 0.00 86 1 -0.01 -0.01 0.00 -0.14 -0.07 -0.05 -0.01 0.00 0.00 87 1 0.00 0.00 0.00 0.04 -0.01 0.03 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.01 89 1 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 -0.01 0.01 90 1 0.00 0.00 0.00 0.02 0.03 -0.04 0.00 0.01 0.00 91 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 92 1 0.00 0.00 -0.24 -0.01 0.01 0.00 0.01 0.00 -0.01 93 1 -0.06 -0.02 0.11 0.01 0.00 0.00 -0.02 0.00 0.01 94 1 0.05 -0.02 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 95 1 -0.03 -0.05 0.26 0.01 0.00 0.01 -0.02 -0.01 0.01 96 1 0.04 0.08 0.06 -0.01 0.00 -0.01 0.01 0.04 0.02 97 1 0.01 0.06 0.16 0.00 0.00 -0.01 0.00 -0.02 0.03 98 1 0.12 0.04 -0.04 0.00 0.00 0.00 -0.01 0.03 -0.03 99 1 0.00 0.00 0.07 0.00 0.00 0.00 0.01 0.03 0.03 100 1 -0.13 -0.03 0.05 0.01 0.00 0.00 -0.05 0.01 -0.21 101 1 0.05 0.11 -0.15 -0.01 0.00 -0.02 0.06 -0.04 0.48 102 1 -0.10 -0.01 0.18 0.01 -0.01 0.02 -0.11 0.11 -0.58 103 1 0.10 0.08 -0.04 0.00 0.00 -0.01 0.01 0.04 0.14 104 1 -0.13 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.01 -0.02 105 1 0.09 -0.13 -0.13 0.00 0.01 0.01 0.02 -0.02 -0.01 106 1 0.15 0.01 0.11 -0.01 0.00 -0.01 0.04 0.00 0.01 107 1 0.04 -0.11 -0.14 0.00 0.01 0.01 -0.01 -0.02 -0.02 108 1 0.07 0.11 0.15 0.00 -0.01 -0.01 0.00 0.02 0.03 109 1 -0.09 0.01 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 110 1 0.01 0.00 0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 111 1 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.02 0.00 112 1 -0.04 0.01 -0.03 -0.02 0.01 -0.01 0.09 -0.08 0.05 113 1 -0.05 0.02 -0.03 0.00 0.00 0.00 0.10 -0.03 0.02 103 104 105 A A A Frequencies -- 605.3120 621.2566 623.8431 Red. masses -- 4.9437 6.2500 5.3719 Frc consts -- 1.0672 1.4213 1.2318 IR Inten -- 3.5412 4.6632 5.3897 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.03 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.06 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.06 0.18 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.09 0.11 -0.05 0.00 0.00 0.00 0.01 0.00 -0.01 12 6 0.04 0.06 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.11 -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 -0.11 -0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 7 -0.04 0.20 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.01 17 6 0.02 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.08 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 7 -0.08 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.00 24 6 -0.05 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 26 6 0.02 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.01 27 6 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 0.01 0.01 28 6 -0.03 -0.03 0.02 0.00 0.00 0.01 0.00 0.01 0.02 29 6 -0.06 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 30 6 0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 31 6 0.01 0.01 -0.04 0.00 0.00 -0.01 0.01 -0.01 -0.03 32 6 0.00 -0.03 -0.04 0.01 0.01 0.00 0.02 0.01 0.00 33 8 0.05 0.02 -0.02 0.00 0.00 0.01 -0.03 0.00 0.02 34 6 0.00 0.00 0.00 -0.01 0.08 0.02 -0.01 0.08 -0.01 35 6 0.00 0.00 0.00 0.01 0.05 0.00 0.04 0.01 0.01 36 6 0.00 0.00 0.00 0.06 0.03 0.00 0.05 0.01 -0.03 37 6 0.00 0.00 0.00 0.01 -0.07 -0.01 0.00 -0.06 -0.04 38 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.01 -0.02 39 6 0.00 0.00 0.00 -0.08 -0.03 0.00 -0.05 -0.01 0.03 40 7 0.00 0.00 0.00 0.01 0.07 0.01 -0.01 0.05 0.04 41 6 0.00 0.00 0.00 -0.04 0.01 0.01 -0.05 0.02 -0.03 42 7 0.00 0.00 0.00 -0.05 -0.05 -0.01 -0.05 -0.07 0.06 43 6 0.00 0.00 0.00 0.11 -0.05 -0.09 0.11 -0.02 -0.21 44 6 0.00 0.00 0.00 0.02 -0.11 -0.04 -0.03 -0.07 0.08 45 6 0.00 0.00 0.00 -0.15 -0.12 0.22 0.01 0.01 -0.16 46 6 0.00 0.00 0.00 -0.08 0.02 -0.04 -0.03 0.04 -0.02 47 6 0.00 0.00 0.00 0.04 0.10 -0.15 -0.10 0.00 0.35 48 6 0.00 0.00 0.00 0.05 0.05 0.06 0.04 0.02 0.01 49 7 0.00 0.00 0.00 -0.02 -0.08 0.04 0.09 -0.03 -0.09 50 6 0.00 0.00 0.00 0.07 0.04 0.03 -0.03 0.00 -0.05 51 7 0.00 0.00 0.00 -0.08 0.15 -0.05 -0.07 0.00 0.07 52 6 0.00 0.00 0.00 -0.15 0.04 0.06 -0.03 0.06 -0.02 53 6 0.00 0.00 0.00 0.00 -0.18 0.01 0.00 -0.01 -0.03 54 7 0.00 0.00 0.00 0.10 -0.11 -0.08 -0.02 -0.03 0.07 55 6 0.00 0.01 0.00 -0.05 0.09 0.05 0.03 0.08 0.00 56 6 0.00 0.00 0.00 0.02 0.20 0.00 0.01 0.04 0.00 57 6 0.01 -0.01 0.00 0.17 -0.06 0.00 0.06 -0.06 -0.01 58 6 0.00 0.00 0.00 0.10 -0.07 -0.04 0.03 -0.05 -0.02 59 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.05 -0.06 -0.13 60 6 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.01 0.03 61 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.03 0.01 0.05 62 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.05 0.06 0.02 63 6 -0.01 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.03 0.03 64 6 0.00 0.00 0.00 -0.02 -0.03 0.03 -0.05 0.05 -0.03 65 6 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 -0.01 0.03 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 67 13 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 68 8 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.02 -0.01 69 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 70 8 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 71 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 72 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 73 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 74 1 0.06 0.10 0.03 0.00 0.00 0.00 0.00 0.01 0.00 75 1 -0.05 -0.07 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 76 1 0.03 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.05 -0.11 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.03 0.07 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.19 0.27 -0.12 0.00 0.00 0.00 0.01 0.00 -0.01 80 1 0.31 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.25 -0.26 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 82 1 -0.25 0.00 0.08 0.00 0.00 0.00 0.00 -0.01 0.00 83 1 -0.07 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.02 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 85 1 -0.06 0.05 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 0.02 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 0.07 -0.05 0.17 -0.01 0.01 -0.01 0.01 0.00 0.00 88 1 -0.09 0.06 0.02 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 89 1 0.04 0.01 0.06 0.01 0.01 0.00 0.01 0.01 0.00 90 1 0.02 0.07 -0.07 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 91 1 -0.01 0.01 -0.08 0.01 0.01 0.01 0.02 0.02 0.01 92 1 0.00 0.00 0.00 0.04 0.08 0.02 0.01 0.08 0.00 93 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.01 -0.06 0.06 94 1 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.05 0.03 95 1 0.00 0.00 0.00 -0.04 -0.08 -0.02 -0.01 -0.07 0.07 96 1 0.00 0.00 0.00 0.03 0.16 0.03 0.02 0.10 0.16 97 1 0.00 0.00 0.00 0.09 -0.17 -0.17 -0.18 -0.18 0.39 98 1 0.00 0.00 0.00 -0.16 0.09 -0.16 -0.02 0.13 -0.29 99 1 0.00 0.00 0.00 0.01 0.13 0.42 0.18 0.03 -0.23 100 1 0.00 0.00 0.00 0.04 -0.07 -0.06 0.04 0.06 0.06 101 1 -0.01 0.01 -0.01 -0.10 0.20 -0.06 -0.09 0.03 0.05 102 1 0.01 -0.01 0.01 0.09 -0.19 -0.02 0.05 -0.09 0.02 103 1 0.00 0.00 -0.01 0.00 0.10 -0.07 0.03 -0.04 0.02 104 1 0.00 0.00 0.00 0.03 0.01 -0.05 0.09 -0.14 -0.07 105 1 0.00 0.00 0.00 -0.01 -0.06 0.07 0.09 0.09 -0.01 106 1 0.00 0.00 0.00 0.02 0.04 -0.05 0.01 -0.11 0.00 107 1 0.00 0.00 0.00 -0.04 -0.07 0.07 -0.05 0.08 -0.09 108 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.01 0.01 109 1 0.00 0.00 0.00 -0.01 -0.04 0.03 0.05 -0.03 -0.08 110 1 0.00 -0.01 0.02 -0.05 -0.03 -0.02 -0.11 -0.08 0.00 111 1 -0.04 0.00 0.00 0.03 -0.02 0.01 -0.06 0.00 -0.03 112 1 0.01 -0.01 0.01 -0.04 0.01 -0.03 -0.03 0.03 -0.02 113 1 -0.01 -0.01 0.00 -0.07 0.03 -0.04 -0.02 0.00 0.00 106 107 108 A A A Frequencies -- 630.5973 632.0843 635.8556 Red. masses -- 6.4982 5.9985 5.3994 Frc consts -- 1.5225 1.4120 1.2862 IR Inten -- 2.3347 4.4478 41.5322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.17 0.10 -0.06 -0.12 0.07 0.01 0.02 -0.01 2 6 -0.12 -0.17 0.10 -0.08 -0.12 0.06 -0.01 0.01 0.00 3 6 -0.01 -0.13 0.06 -0.01 -0.08 0.05 -0.01 0.00 0.00 4 6 0.00 0.12 -0.04 0.00 0.09 -0.02 0.00 -0.02 0.01 5 6 -0.09 0.20 -0.05 -0.07 0.14 -0.02 0.02 -0.02 0.00 6 6 -0.10 0.21 -0.05 -0.07 0.13 -0.04 0.01 -0.01 0.00 7 7 0.13 -0.09 0.00 0.09 -0.06 -0.03 0.00 0.00 0.00 8 6 0.10 -0.01 -0.03 0.08 0.00 0.00 0.00 0.00 -0.01 9 7 0.14 0.05 -0.07 0.10 0.02 -0.08 -0.01 -0.01 0.02 10 6 -0.01 0.00 -0.01 0.00 0.02 0.06 -0.02 0.01 -0.01 11 6 -0.01 0.00 0.01 -0.03 0.02 -0.03 -0.03 0.00 0.03 12 6 0.00 0.00 -0.01 0.04 0.04 0.02 -0.01 -0.02 -0.02 13 6 0.02 -0.01 -0.01 0.02 -0.02 -0.03 0.02 -0.01 0.00 14 6 0.02 0.00 0.01 -0.02 -0.05 -0.04 0.07 0.03 0.01 15 6 -0.01 0.00 0.00 -0.03 -0.04 0.01 -0.01 0.02 0.00 16 7 -0.01 0.00 -0.02 -0.01 0.05 0.03 0.03 0.00 -0.07 17 6 0.01 0.03 -0.06 0.01 -0.03 0.10 -0.01 -0.01 0.01 18 7 0.07 0.01 -0.10 -0.11 -0.05 0.11 -0.01 0.00 0.03 19 6 0.07 -0.06 -0.03 -0.07 0.09 0.03 -0.02 0.02 0.00 20 6 -0.08 0.07 0.02 0.11 -0.07 -0.03 0.01 -0.01 -0.01 21 7 -0.04 0.08 -0.07 0.02 -0.11 0.09 0.00 -0.01 0.02 22 6 0.09 -0.13 0.03 -0.10 0.17 -0.04 -0.02 0.03 -0.02 23 6 0.10 -0.15 0.04 -0.12 0.17 -0.05 -0.01 0.03 -0.01 24 6 -0.12 0.06 0.10 0.15 -0.07 -0.11 0.03 -0.02 -0.02 25 6 -0.12 0.06 0.11 0.15 -0.07 -0.13 0.03 -0.02 -0.01 26 6 -0.02 -0.01 -0.01 0.03 0.04 0.03 -0.05 -0.05 -0.06 27 6 -0.02 -0.01 0.01 0.00 -0.01 0.00 -0.09 -0.07 -0.06 28 6 0.00 -0.01 -0.03 -0.02 -0.01 0.01 0.04 -0.06 -0.17 29 6 0.03 0.01 -0.01 -0.04 -0.01 0.01 0.20 0.11 0.01 30 6 0.02 0.01 0.00 0.00 0.00 0.01 0.04 0.07 0.11 31 6 0.00 0.02 0.04 0.01 -0.01 -0.03 -0.05 0.09 0.23 32 6 -0.02 0.00 0.02 0.01 -0.01 -0.02 -0.21 -0.10 0.01 33 8 0.02 -0.01 -0.03 0.02 0.01 0.00 0.16 -0.05 -0.18 34 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 35 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 40 7 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 42 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 43 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 45 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 51 7 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 52 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 54 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 55 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.01 56 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 57 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 58 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 59 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.03 0.09 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 69 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.07 0.03 0.01 70 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 72 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 74 1 0.11 -0.31 0.08 0.07 -0.21 0.05 0.00 0.03 -0.01 75 1 -0.12 -0.10 0.07 -0.09 -0.09 0.02 0.00 0.00 0.01 76 1 -0.09 0.12 -0.03 -0.08 0.09 -0.03 0.02 0.00 0.00 77 1 0.09 0.29 -0.14 0.06 0.18 -0.13 -0.01 -0.02 0.02 78 1 0.15 -0.03 -0.10 0.10 -0.02 -0.16 0.00 0.01 0.03 79 1 -0.01 0.02 0.02 -0.08 0.04 -0.10 -0.01 0.02 0.05 80 1 0.01 -0.02 -0.03 0.10 -0.01 -0.01 -0.03 -0.02 -0.03 81 1 -0.02 -0.01 0.00 -0.03 -0.06 0.05 -0.06 -0.03 -0.03 82 1 0.09 0.15 -0.05 -0.20 -0.22 0.07 -0.03 0.00 0.03 83 1 0.05 -0.08 0.05 -0.08 0.10 -0.07 -0.01 0.03 -0.02 84 1 0.19 -0.13 -0.10 -0.26 0.13 0.11 -0.03 0.03 0.04 85 1 -0.15 0.20 -0.03 0.18 -0.25 0.03 0.03 -0.04 0.00 86 1 -0.07 0.02 0.10 0.07 -0.05 -0.14 0.02 -0.01 -0.01 87 1 -0.02 -0.02 0.00 0.04 0.01 0.07 -0.07 -0.05 0.00 88 1 0.02 0.02 0.01 -0.05 0.01 0.02 0.15 0.13 0.14 89 1 0.00 -0.02 -0.03 0.02 0.03 0.03 -0.10 -0.10 -0.06 90 1 -0.01 0.02 0.04 0.02 0.01 -0.04 0.10 0.14 0.19 91 1 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.16 -0.15 -0.10 92 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 93 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 94 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 95 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.01 96 1 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 97 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 98 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 99 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.03 100 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.02 101 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 0.03 -0.01 102 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.05 0.01 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 104 1 0.00 -0.01 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 0.01 0.01 -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 -0.01 0.00 -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 0.00 0.00 0.00 0.00 -0.01 110 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.04 111 1 0.02 0.00 0.01 -0.02 0.00 0.00 0.02 -0.05 0.01 112 1 0.07 -0.05 0.05 -0.03 0.02 -0.02 0.42 -0.32 0.30 113 1 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.12 0.07 -0.05 109 110 111 A A A Frequencies -- 636.4842 646.0188 647.2172 Red. masses -- 6.3301 5.7432 5.9192 Frc consts -- 1.5109 1.4122 1.4609 IR Inten -- 3.7266 0.2913 7.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.03 -0.01 0.02 0.01 0.00 -0.01 3 6 0.00 -0.01 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 4 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 7 7 0.01 0.00 0.00 0.05 0.01 0.02 -0.02 -0.01 -0.01 8 6 0.01 0.00 0.00 0.02 -0.03 -0.06 -0.01 0.01 0.02 9 7 0.01 0.00 0.00 0.05 -0.01 0.06 -0.02 0.00 -0.02 10 6 -0.01 0.00 0.00 -0.13 -0.03 -0.11 0.05 0.01 0.04 11 6 0.00 0.00 0.00 0.01 0.07 0.08 0.00 -0.03 -0.03 12 6 0.00 0.00 -0.01 -0.08 -0.05 -0.21 0.03 0.02 0.08 13 6 0.00 0.00 0.00 0.07 0.01 -0.01 -0.03 -0.01 0.00 14 6 0.01 0.00 0.01 0.20 0.08 0.24 -0.08 -0.03 -0.09 15 6 0.00 0.00 0.00 -0.03 0.01 0.05 0.01 -0.01 -0.02 16 7 0.00 0.01 -0.01 -0.05 0.00 -0.15 0.02 0.00 0.06 17 6 0.00 0.00 0.00 -0.04 -0.07 0.02 0.02 0.03 -0.01 18 7 0.00 0.00 0.01 0.04 -0.01 0.09 -0.01 0.00 -0.03 19 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.01 0.00 0.01 20 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 0.02 21 7 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.00 -0.03 22 6 0.00 0.01 0.00 -0.03 0.03 -0.03 0.01 -0.01 0.01 23 6 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 24 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 25 6 0.01 0.00 0.00 0.04 -0.01 -0.03 -0.01 0.00 0.01 26 6 0.00 0.00 0.00 -0.10 -0.06 -0.12 0.04 0.03 0.04 27 6 0.00 0.00 0.00 0.04 0.02 0.04 -0.02 -0.02 -0.02 28 6 0.00 0.00 -0.01 0.06 0.02 0.03 -0.02 -0.01 -0.02 29 6 0.01 0.01 0.00 0.04 0.02 -0.05 0.00 0.00 0.02 30 6 0.00 0.00 0.01 0.01 -0.04 -0.05 0.00 0.02 0.03 31 6 0.00 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.01 32 6 -0.01 -0.01 0.00 0.06 0.05 0.09 -0.04 -0.03 -0.04 33 8 0.01 -0.01 -0.01 -0.11 -0.01 0.06 0.05 0.00 -0.03 34 6 0.01 0.26 0.04 0.00 -0.02 0.00 -0.01 -0.04 0.00 35 6 0.01 0.25 0.05 0.00 -0.03 -0.01 0.02 -0.07 -0.02 36 6 0.07 0.14 0.01 0.00 -0.02 0.00 0.01 -0.03 0.00 37 6 -0.07 -0.14 -0.02 0.01 0.00 0.00 0.03 0.00 0.00 38 6 -0.22 -0.14 0.00 0.02 0.01 0.00 0.05 0.03 0.00 39 6 -0.22 -0.15 0.00 0.02 0.02 0.00 0.03 0.04 0.00 40 7 0.19 0.00 -0.03 -0.03 0.02 0.00 -0.07 0.04 0.01 41 6 0.10 -0.06 -0.03 -0.02 0.01 0.01 -0.06 0.03 0.02 42 7 0.10 -0.16 -0.03 -0.03 0.01 0.00 -0.07 0.02 0.00 43 6 -0.02 -0.01 0.02 0.04 -0.01 -0.03 0.09 -0.03 -0.08 44 6 -0.01 0.00 -0.01 -0.01 -0.03 0.00 -0.03 -0.10 -0.01 45 6 0.02 0.00 0.00 -0.03 -0.03 0.01 -0.08 -0.07 0.02 46 6 0.02 0.00 0.00 -0.03 0.00 -0.01 -0.07 0.00 -0.03 47 6 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 0.07 0.04 48 6 -0.01 0.01 -0.01 0.02 0.02 0.01 0.06 0.06 0.03 49 7 -0.01 0.01 0.00 0.01 -0.02 0.00 0.03 -0.05 0.00 50 6 0.04 0.03 0.02 0.06 0.04 0.01 0.16 0.11 0.05 51 7 0.07 0.02 0.00 0.06 0.05 0.00 0.17 0.13 0.01 52 6 0.03 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.07 -0.04 53 6 -0.03 0.05 0.01 -0.03 0.01 0.00 -0.08 0.04 0.01 54 7 0.03 0.05 0.01 0.06 0.03 0.01 0.15 0.08 0.02 55 6 0.02 -0.08 -0.01 0.00 -0.07 -0.01 0.01 -0.19 -0.01 56 6 0.01 -0.10 -0.02 0.01 -0.06 -0.02 0.04 -0.16 -0.06 57 6 -0.07 0.04 0.02 -0.05 0.04 0.01 -0.11 0.09 0.04 58 6 -0.09 0.04 0.01 -0.07 0.03 0.01 -0.19 0.08 0.02 59 6 -0.01 0.01 0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.04 60 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 62 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.01 0.01 63 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 64 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 65 6 0.00 0.00 0.01 -0.01 0.01 0.01 -0.03 0.04 0.02 66 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 67 13 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.03 -0.01 0.00 68 8 -0.02 0.03 -0.01 0.01 -0.01 0.01 0.01 0.00 0.00 69 8 -0.03 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 70 8 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 73 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 74 1 0.01 -0.01 0.00 0.04 -0.01 0.01 -0.01 0.00 0.00 75 1 -0.01 -0.01 0.00 -0.02 -0.02 0.07 0.01 0.01 -0.03 76 1 0.00 0.01 0.00 0.01 0.04 0.01 -0.01 -0.02 -0.01 77 1 0.01 0.02 0.00 0.02 0.03 0.03 -0.01 -0.01 -0.01 78 1 0.01 0.00 -0.01 0.10 0.12 0.12 -0.04 -0.04 -0.05 79 1 0.00 0.01 0.01 0.15 0.24 0.36 -0.06 -0.09 -0.14 80 1 0.01 -0.01 -0.01 0.01 -0.03 -0.15 0.00 0.01 0.05 81 1 -0.01 -0.01 0.00 -0.19 -0.12 -0.09 0.07 0.04 0.03 82 1 -0.01 -0.01 0.01 -0.07 0.08 0.14 0.02 -0.03 -0.05 83 1 0.00 0.01 0.00 -0.03 0.07 -0.01 0.01 -0.03 0.00 84 1 -0.01 0.00 0.01 0.00 0.05 0.07 0.00 -0.02 -0.03 85 1 0.01 -0.01 0.00 0.02 -0.05 0.02 -0.01 0.02 -0.01 86 1 0.00 0.00 -0.01 0.09 0.00 -0.01 -0.03 0.00 0.00 87 1 0.00 -0.01 0.01 -0.04 -0.14 -0.13 0.02 0.05 0.06 88 1 0.01 0.01 0.01 0.06 0.03 -0.14 -0.01 0.00 0.06 89 1 0.00 -0.01 0.00 -0.02 -0.07 -0.08 0.00 0.03 0.03 90 1 0.01 0.01 0.01 -0.14 0.00 0.03 0.06 0.01 -0.01 91 1 -0.01 -0.01 -0.01 0.03 0.08 0.13 -0.02 -0.04 -0.06 92 1 0.28 0.27 0.02 -0.03 -0.02 0.00 -0.08 -0.04 0.00 93 1 -0.04 0.16 0.06 0.00 -0.03 -0.01 0.01 -0.08 -0.03 94 1 -0.17 -0.06 0.04 0.02 0.02 0.00 0.05 0.05 -0.01 95 1 -0.07 -0.38 -0.03 0.00 0.04 0.00 0.00 0.08 0.00 96 1 0.19 -0.13 0.04 -0.03 0.06 -0.01 -0.06 0.15 -0.02 97 1 0.02 0.03 -0.06 -0.02 -0.07 0.01 -0.03 -0.20 0.01 98 1 0.02 -0.02 0.02 -0.06 0.03 -0.06 -0.16 0.08 -0.16 99 1 -0.01 0.00 -0.03 0.03 0.04 0.05 0.10 0.11 0.12 100 1 0.00 -0.05 0.02 0.01 -0.08 0.01 0.02 -0.22 0.05 101 1 0.09 -0.09 -0.03 0.09 -0.06 -0.02 0.23 -0.16 -0.05 102 1 -0.01 0.13 0.04 0.00 0.11 0.03 0.00 0.27 0.11 103 1 -0.07 0.01 0.02 -0.07 0.03 0.02 -0.19 0.07 0.07 104 1 -0.01 0.01 0.01 0.01 -0.02 -0.03 0.03 -0.04 -0.07 105 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.02 -0.03 0.03 106 1 0.00 0.00 0.01 0.02 -0.01 -0.01 0.04 -0.02 -0.02 107 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.06 -0.03 -0.01 108 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 -0.02 -0.01 0.01 -0.04 -0.02 110 1 0.01 0.06 0.01 -0.02 -0.04 -0.01 -0.06 -0.05 -0.02 111 1 -0.01 0.05 0.00 0.03 -0.01 0.01 0.02 -0.01 0.00 112 1 0.14 -0.10 0.10 -0.01 0.01 -0.01 0.08 -0.06 0.06 113 1 0.09 0.00 0.01 -0.03 0.00 -0.01 0.06 0.00 0.01 112 113 114 A A A Frequencies -- 671.7509 688.7306 693.0948 Red. masses -- 1.5117 4.5833 4.2554 Frc consts -- 0.4019 1.2809 1.2044 IR Inten -- 117.6872 12.7013 1.0938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.03 9 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.02 10 6 0.00 0.00 0.01 0.00 0.01 0.01 0.06 0.09 0.11 11 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.13 -0.08 -0.02 12 6 0.00 0.00 0.01 0.01 0.00 0.02 0.08 -0.02 0.14 13 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.09 -0.07 14 6 0.00 0.00 -0.01 0.02 0.01 -0.01 0.16 0.09 0.00 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 0.05 -0.11 16 7 0.01 0.00 0.00 0.02 0.00 -0.01 0.12 0.01 -0.08 17 6 0.00 0.00 0.00 0.01 0.01 0.00 0.06 0.04 0.02 18 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 21 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.04 26 6 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.06 -0.06 -0.04 27 6 0.01 0.02 0.01 0.00 0.01 0.02 -0.04 0.02 0.09 28 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.05 -0.01 0.00 29 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.05 -0.06 -0.05 30 6 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.07 0.00 -0.10 31 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.02 0.04 0.08 32 6 0.04 0.02 0.02 0.02 0.02 0.02 0.07 0.10 0.12 33 8 -0.02 -0.03 0.04 -0.01 0.00 0.00 -0.04 -0.02 -0.02 34 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 35 6 -0.01 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 37 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 38 6 0.01 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 39 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 40 7 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 42 7 0.00 0.01 0.00 0.01 0.00 -0.05 0.00 0.00 0.01 43 6 0.00 0.00 0.00 -0.08 0.06 0.13 0.01 -0.01 -0.01 44 6 0.00 0.00 0.00 -0.07 0.02 -0.14 0.01 0.00 0.02 45 6 0.01 0.00 -0.01 -0.03 -0.08 0.11 0.00 0.01 -0.01 46 6 0.00 0.00 0.01 0.09 -0.08 -0.08 -0.01 0.01 0.00 47 6 0.00 0.00 -0.01 0.09 -0.02 0.17 -0.02 0.00 -0.01 48 6 -0.01 0.00 0.01 0.05 0.06 -0.09 0.00 -0.01 0.01 49 7 0.00 0.00 0.00 0.13 0.04 0.06 -0.02 -0.01 -0.01 50 6 0.00 -0.01 0.02 0.00 -0.02 0.06 0.00 0.01 -0.01 51 7 -0.01 0.00 -0.01 -0.03 0.00 -0.05 0.01 0.00 0.01 52 6 0.00 0.01 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 54 7 0.00 -0.01 0.01 -0.01 0.01 -0.05 0.00 0.00 0.01 55 6 0.00 0.01 0.01 0.02 0.04 0.02 0.00 -0.01 0.00 56 6 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 57 6 0.01 0.00 0.01 0.02 -0.02 0.00 -0.01 0.00 0.00 58 6 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 -0.01 -0.05 -0.07 0.00 0.01 0.01 60 6 0.00 0.00 0.00 -0.12 0.03 -0.01 0.02 -0.01 0.00 61 6 0.00 0.00 0.00 -0.04 -0.04 -0.03 0.01 0.01 0.01 62 6 0.00 0.00 0.00 0.02 -0.08 -0.09 0.00 0.01 0.01 63 6 0.00 0.00 0.00 0.13 -0.02 0.04 -0.02 0.00 -0.01 64 6 0.00 0.00 0.00 -0.05 0.07 0.03 0.01 -0.01 -0.01 65 6 0.00 0.00 0.00 -0.09 0.14 0.13 0.01 -0.02 -0.02 66 8 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.01 0.01 67 13 0.03 0.03 -0.06 0.00 0.00 -0.01 -0.01 -0.01 0.01 68 8 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 69 8 -0.10 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 70 8 0.02 -0.02 0.01 -0.01 0.01 -0.01 -0.04 0.05 -0.03 71 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 72 8 -0.01 0.00 0.02 0.01 0.00 0.00 0.03 -0.02 -0.02 73 8 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.06 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 75 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.03 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 77 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.02 78 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.05 -0.09 -0.06 79 1 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.27 -0.19 -0.27 80 1 -0.01 0.00 0.00 -0.03 -0.02 -0.02 -0.28 -0.15 -0.25 81 1 0.00 0.00 0.01 -0.02 -0.01 -0.02 -0.21 -0.09 -0.31 82 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.05 -0.06 83 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 84 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.03 0.00 85 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 86 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.03 0.02 87 1 0.02 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.04 0.01 88 1 -0.03 -0.02 0.00 -0.03 0.00 0.00 -0.08 -0.05 0.03 89 1 0.02 -0.01 0.02 0.01 0.01 -0.01 0.06 -0.02 -0.10 90 1 -0.03 -0.02 -0.01 -0.03 0.00 0.01 -0.16 -0.03 0.14 91 1 0.04 0.01 0.05 0.02 0.02 0.02 0.08 0.08 0.10 92 1 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.02 -0.01 -0.06 0.00 0.00 0.01 94 1 0.01 0.00 0.00 -0.04 0.00 -0.01 0.01 0.00 0.01 95 1 0.00 0.01 0.00 0.02 0.00 -0.04 0.00 0.00 0.01 96 1 0.00 0.00 0.00 -0.03 -0.03 -0.11 0.00 0.01 0.01 97 1 -0.03 -0.02 0.05 0.06 0.08 -0.39 0.01 0.00 0.02 98 1 -0.02 -0.01 0.04 0.11 0.01 -0.37 0.00 0.01 0.01 99 1 -0.02 0.00 0.03 0.05 -0.03 -0.40 0.01 0.00 0.02 100 1 0.00 0.00 0.02 0.02 0.05 -0.04 0.00 0.00 0.00 101 1 -0.01 0.01 -0.01 -0.05 0.02 -0.04 0.01 -0.01 0.00 102 1 0.01 -0.01 0.02 0.02 -0.01 -0.03 -0.01 0.01 0.00 103 1 0.00 0.00 -0.02 -0.04 0.00 -0.04 0.01 0.00 0.00 104 1 0.00 0.00 0.00 -0.09 -0.07 -0.03 0.01 0.01 0.01 105 1 0.00 0.00 0.00 -0.07 -0.03 -0.13 0.01 0.01 0.02 106 1 0.00 0.00 0.00 0.13 -0.01 0.05 -0.02 0.00 -0.01 107 1 0.00 0.00 0.00 -0.20 -0.02 -0.14 0.03 0.01 0.02 108 1 0.00 0.00 0.00 -0.05 0.13 0.12 0.01 -0.02 -0.02 109 1 0.00 0.00 0.00 0.01 -0.03 -0.07 0.00 0.01 0.01 110 1 0.01 -0.03 0.07 0.03 0.03 -0.02 -0.01 0.01 -0.07 111 1 -0.08 0.01 -0.01 0.06 0.01 0.02 0.22 0.04 0.04 112 1 0.61 -0.48 0.43 0.01 -0.01 0.01 -0.06 0.03 -0.05 113 1 0.38 0.01 0.01 0.02 -0.01 0.01 -0.05 0.01 -0.02 115 116 117 A A A Frequencies -- 702.7500 710.8689 712.8864 Red. masses -- 2.9672 3.4356 3.0447 Frc consts -- 0.8634 1.0229 0.9117 IR Inten -- 119.4178 14.7629 11.6424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 3 6 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 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 10 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.07 -0.01 0.09 11 6 0.02 0.02 0.02 0.01 0.00 -0.01 0.02 -0.01 -0.09 12 6 -0.02 0.00 -0.04 0.00 0.01 0.01 0.04 0.07 0.09 13 6 0.01 0.01 0.02 -0.01 0.00 0.00 -0.08 0.02 -0.05 14 6 -0.04 -0.03 -0.04 0.00 0.00 0.03 0.02 0.04 0.22 15 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.03 -0.06 -0.04 16 7 -0.01 0.02 0.01 -0.02 0.00 0.01 -0.08 -0.03 0.03 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.02 -0.02 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 7 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.01 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 6 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 0.00 0.00 0.00 0.01 0.00 -0.02 26 6 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 27 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.06 28 6 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.03 0.01 29 6 -0.01 0.00 0.01 0.01 0.01 0.00 0.08 0.06 0.03 30 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.06 -0.01 0.06 31 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 -0.07 32 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 -0.06 -0.08 33 8 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.02 0.05 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 0.02 -0.02 -0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 37 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.03 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 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.01 42 7 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 43 6 -0.01 -0.01 0.02 0.03 0.04 -0.12 -0.01 0.00 0.02 44 6 0.03 0.00 -0.01 -0.10 -0.01 0.09 0.02 0.00 -0.02 45 6 -0.02 0.00 0.04 0.06 0.00 -0.13 -0.01 0.00 0.02 46 6 0.00 0.03 -0.02 0.00 -0.08 0.08 0.00 0.01 -0.01 47 6 -0.05 -0.01 0.04 0.16 0.02 -0.13 -0.02 0.00 0.02 48 6 0.00 -0.01 -0.02 -0.03 0.03 0.09 0.00 0.00 -0.02 49 7 -0.02 -0.01 -0.02 0.08 0.03 0.06 -0.01 0.00 -0.01 50 6 0.00 0.00 -0.02 -0.01 -0.02 -0.03 0.00 0.00 0.01 51 7 0.00 0.00 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 54 7 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 55 6 0.00 0.00 0.00 0.03 0.04 0.00 -0.01 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 59 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 60 6 0.02 0.00 0.00 -0.07 0.01 0.01 0.01 0.00 0.00 61 6 0.01 0.00 0.02 -0.02 -0.01 -0.06 0.00 0.00 0.01 62 6 0.00 0.02 0.02 -0.01 -0.07 -0.06 0.00 0.01 0.01 63 6 -0.02 0.00 0.00 0.08 0.01 0.01 -0.01 0.00 0.00 64 6 0.01 -0.01 -0.01 -0.04 0.03 0.04 0.01 0.00 -0.01 65 6 0.02 -0.03 -0.02 -0.05 0.10 0.06 0.01 -0.01 -0.01 66 8 0.00 0.01 0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 67 13 0.04 -0.01 -0.01 0.02 -0.02 0.00 0.02 0.00 -0.02 68 8 -0.03 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 69 8 -0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 70 8 -0.12 0.15 -0.10 -0.05 0.06 -0.04 -0.02 0.03 -0.03 71 7 0.03 -0.06 -0.04 0.02 -0.02 -0.02 0.01 -0.01 -0.01 72 8 0.08 -0.05 -0.04 0.03 -0.02 -0.02 0.02 -0.02 0.00 73 8 -0.04 -0.03 0.19 -0.01 -0.01 0.08 -0.01 0.00 0.04 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 78 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 79 1 0.08 0.06 0.12 -0.01 -0.01 -0.04 -0.15 -0.10 -0.38 80 1 0.11 0.05 0.13 -0.02 -0.01 -0.04 -0.25 -0.11 -0.43 81 1 0.09 0.05 0.16 -0.02 -0.02 -0.04 -0.21 -0.15 -0.45 82 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.08 0.01 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 84 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 85 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.02 86 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.02 -0.01 87 1 0.03 0.00 0.01 0.01 0.00 0.00 0.02 -0.02 -0.03 88 1 -0.02 0.01 0.00 0.02 0.00 -0.01 0.12 0.05 -0.09 89 1 0.00 0.02 0.02 -0.01 0.00 0.01 -0.07 -0.01 0.05 90 1 0.01 0.01 -0.02 0.02 0.00 -0.02 0.10 0.02 -0.11 91 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.05 -0.04 92 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.01 93 1 0.00 0.00 0.01 0.02 -0.03 0.02 0.00 0.01 0.00 94 1 0.01 0.00 0.00 -0.03 0.00 0.02 0.01 0.00 0.01 95 1 0.00 0.00 0.01 0.01 -0.02 0.02 0.00 0.00 0.01 96 1 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 97 1 0.07 0.02 -0.10 -0.22 -0.04 0.32 0.03 0.01 -0.05 98 1 0.05 0.04 -0.13 -0.16 -0.15 0.43 0.03 0.02 -0.07 99 1 0.07 0.00 -0.12 -0.27 -0.03 0.46 0.04 0.00 -0.08 100 1 0.00 0.00 0.00 0.02 0.06 0.02 0.00 -0.01 0.00 101 1 0.00 0.00 0.00 -0.04 -0.01 0.03 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 103 1 0.01 0.00 -0.01 -0.02 -0.02 0.02 0.00 0.00 -0.01 104 1 0.02 -0.01 0.01 -0.04 0.04 -0.04 0.00 -0.01 0.01 105 1 0.03 0.03 0.01 -0.10 -0.10 -0.02 0.01 0.02 0.00 106 1 -0.02 0.00 -0.01 0.06 0.01 0.04 -0.01 0.00 0.00 107 1 0.04 0.02 0.01 -0.14 -0.06 -0.04 0.02 0.01 0.00 108 1 0.01 -0.03 -0.02 -0.03 0.09 0.07 0.00 -0.01 -0.01 109 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 110 1 0.02 0.05 -0.16 -0.06 -0.04 -0.06 0.00 0.00 0.00 111 1 0.73 0.22 0.14 0.15 0.04 0.02 -0.04 -0.04 -0.01 112 1 0.16 -0.12 0.11 0.00 0.01 0.00 0.07 -0.05 0.05 113 1 0.12 -0.01 0.02 0.02 -0.01 0.02 0.07 -0.01 0.02 118 119 120 A A A Frequencies -- 725.2065 732.6115 738.9518 Red. masses -- 1.4583 4.0283 3.9897 Frc consts -- 0.4519 1.2739 1.2836 IR Inten -- 89.9250 6.3105 1.7820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.01 0.01 0.04 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.01 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.01 -0.01 -0.01 -0.04 -0.04 -0.08 0.00 0.00 0.00 8 6 0.01 0.01 0.03 0.08 0.10 0.26 0.00 0.00 0.01 9 7 -0.01 -0.01 -0.02 -0.05 -0.04 -0.12 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 -0.03 -0.10 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.00 0.00 0.00 12 6 0.00 0.01 0.01 -0.06 -0.01 -0.03 0.01 0.00 0.01 13 6 -0.01 0.00 0.00 -0.05 0.00 0.02 0.00 0.00 0.00 14 6 0.00 0.01 0.03 0.03 0.04 0.11 0.00 0.00 -0.01 15 6 0.00 -0.01 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 16 7 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.16 0.16 0.11 -0.02 -0.02 -0.01 18 7 0.00 0.00 0.00 -0.08 -0.05 -0.07 0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 21 7 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.03 -0.01 0.04 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 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 28 6 0.01 0.00 0.00 0.04 0.02 0.01 0.00 0.00 0.00 29 6 0.01 0.01 0.00 0.06 0.03 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 31 6 0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.00 0.00 0.00 32 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 33 8 0.00 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.03 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.10 41 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.09 0.30 42 7 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.03 -0.13 43 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.12 44 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 0.00 45 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.04 -0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.03 47 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.02 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.03 49 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 50 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.02 -0.04 0.12 51 7 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.06 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 53 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 54 7 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.06 55 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.04 0.02 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 58 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.08 -0.08 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.09 0.10 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.05 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.05 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 67 13 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 68 8 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 70 8 0.06 -0.07 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 71 7 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 72 8 -0.02 0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 73 8 -0.01 0.01 -0.09 0.00 0.00 0.02 0.00 0.00 0.00 74 1 -0.01 -0.01 -0.02 -0.05 -0.06 -0.16 -0.01 -0.01 -0.02 75 1 -0.01 -0.01 -0.02 -0.07 -0.07 -0.21 0.00 0.00 -0.01 76 1 0.00 -0.01 -0.01 -0.02 -0.06 -0.10 -0.01 -0.01 -0.03 77 1 -0.01 -0.01 -0.02 -0.07 -0.07 -0.18 -0.01 -0.01 -0.02 78 1 -0.01 -0.01 -0.03 -0.06 -0.07 -0.20 0.00 0.00 -0.01 79 1 0.01 0.00 0.00 0.28 0.05 0.39 -0.01 0.00 -0.01 80 1 -0.03 -0.01 -0.03 -0.04 0.01 0.06 0.00 0.00 -0.01 81 1 0.01 0.01 0.00 0.10 0.07 0.05 0.00 0.00 0.02 82 1 0.00 -0.01 -0.01 -0.15 -0.12 -0.08 0.02 0.01 0.01 83 1 0.00 -0.01 0.00 -0.06 -0.11 -0.03 0.01 0.01 0.01 84 1 0.00 0.00 -0.01 -0.12 -0.12 -0.12 0.02 0.02 0.01 85 1 0.00 0.00 0.00 -0.12 -0.11 -0.07 0.02 0.02 0.01 86 1 0.00 0.00 -0.01 -0.14 -0.12 -0.12 0.02 0.02 0.02 87 1 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 88 1 0.02 0.01 -0.02 0.09 0.01 -0.06 0.00 0.00 0.01 89 1 -0.01 -0.01 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 90 1 0.01 0.00 -0.01 0.04 -0.01 -0.04 0.00 0.00 0.00 91 1 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 92 1 0.00 0.00 0.01 0.00 0.01 -0.03 0.02 0.05 -0.23 93 1 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.06 0.13 -0.26 94 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.04 0.03 -0.13 95 1 0.00 0.00 0.01 0.00 0.01 -0.04 -0.05 0.07 -0.23 96 1 0.00 0.01 0.01 0.00 0.00 -0.01 -0.02 0.05 -0.26 97 1 0.00 0.01 0.00 -0.01 0.00 0.01 -0.16 0.00 0.26 98 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.13 99 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.18 0.03 0.22 100 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 0.07 -0.08 101 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 -0.11 102 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.04 -0.10 103 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.08 0.01 -0.07 104 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 0.08 105 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.11 0.24 -0.20 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 107 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.08 -0.06 108 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.10 0.05 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.09 -0.09 110 1 0.02 0.04 -0.07 0.00 -0.01 0.02 -0.06 -0.03 -0.07 111 1 0.84 0.45 0.17 -0.25 -0.13 -0.05 0.08 0.01 0.02 112 1 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.04 0.02 -0.02 113 1 -0.05 0.04 -0.05 0.01 -0.01 0.01 -0.05 0.01 -0.02 121 122 123 A A A Frequencies -- 741.6925 746.5405 747.4180 Red. masses -- 3.7144 3.9519 5.8204 Frc consts -- 1.2039 1.2977 1.9157 IR Inten -- 1.4267 0.9863 7.0943 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -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 6 0.00 0.02 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.03 -0.02 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.08 0.08 0.24 0.00 0.00 -0.01 0.00 0.00 -0.02 9 7 -0.03 -0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.08 -0.05 -0.09 0.00 0.00 0.00 0.00 0.02 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.08 0.03 0.09 0.00 0.00 0.00 -0.01 0.01 0.00 13 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 14 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 7 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.18 -0.17 -0.13 0.01 0.00 0.00 -0.01 0.00 0.00 18 7 0.08 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.05 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.01 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 0.01 -0.01 0.00 29 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 32 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 0.03 35 6 0.01 -0.01 0.00 0.00 0.01 0.02 0.12 -0.13 -0.03 36 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.08 0.02 37 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.05 -0.02 38 6 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.19 0.01 0.05 39 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 0.00 40 7 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 0.03 -0.04 41 6 0.00 0.01 -0.02 0.02 -0.04 0.17 0.08 0.08 0.17 42 7 0.00 0.00 0.01 0.00 0.01 -0.07 0.06 0.00 -0.08 43 6 0.00 0.01 0.01 0.01 0.00 -0.06 0.12 0.19 -0.01 44 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.16 0.02 45 6 -0.01 0.01 0.00 0.02 0.01 -0.01 -0.14 0.16 -0.02 46 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.10 -0.09 -0.06 47 6 0.00 0.00 0.00 -0.03 -0.02 0.07 0.00 -0.05 0.00 48 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.13 -0.06 0.04 49 7 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 -0.03 0.00 50 6 0.00 0.00 0.00 0.00 -0.01 0.06 -0.08 0.09 0.01 51 7 0.00 0.00 0.00 -0.01 0.00 -0.03 0.03 0.03 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.02 53 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 -0.06 54 7 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 0.03 55 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.11 -0.15 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 0.03 57 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.00 58 6 0.01 0.00 0.00 0.00 0.00 0.01 0.20 0.03 0.01 59 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 -0.02 -0.01 60 6 0.00 -0.01 0.01 -0.05 -0.19 0.17 0.01 0.03 -0.04 61 6 0.00 0.01 -0.01 0.07 0.20 -0.18 -0.01 -0.03 0.05 62 6 0.00 0.00 0.00 -0.01 -0.04 0.07 0.01 0.02 0.00 63 6 0.00 0.01 -0.01 0.03 0.10 -0.10 -0.01 -0.02 0.02 64 6 0.00 -0.01 0.01 -0.02 -0.10 0.08 0.01 0.02 -0.02 65 6 0.00 0.01 0.00 0.03 0.05 -0.09 0.00 -0.02 0.00 66 8 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.01 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 70 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 71 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 72 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 73 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 74 1 -0.08 -0.07 -0.22 0.00 0.00 0.00 0.01 -0.01 0.00 75 1 -0.06 -0.07 -0.23 0.00 0.00 0.01 -0.01 0.00 0.02 76 1 -0.06 -0.05 -0.14 0.00 0.00 -0.01 0.01 -0.01 -0.01 77 1 -0.06 -0.09 -0.23 0.00 0.00 0.00 -0.01 0.00 0.01 78 1 -0.05 -0.05 -0.22 0.00 0.00 0.01 0.01 0.01 0.01 79 1 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 80 1 -0.08 -0.04 -0.17 0.00 0.00 0.01 0.01 -0.01 0.01 81 1 0.09 0.06 0.22 0.00 0.00 -0.01 0.01 0.00 0.00 82 1 0.18 0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.13 0.14 0.08 -0.01 0.00 0.00 0.01 -0.01 0.01 84 1 0.20 0.19 0.17 -0.01 -0.01 -0.01 0.01 0.00 0.00 85 1 0.21 0.18 0.13 -0.01 -0.01 -0.01 0.01 0.00 0.01 86 1 0.19 0.17 0.16 -0.01 -0.01 0.00 0.01 0.00 -0.01 87 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.02 -0.03 0.01 91 1 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 -0.03 0.01 92 1 -0.01 0.01 -0.02 -0.01 0.03 -0.16 -0.13 0.02 -0.09 93 1 0.00 -0.01 -0.01 -0.02 0.05 -0.19 0.07 -0.17 -0.20 94 1 -0.01 0.00 -0.03 -0.01 0.01 -0.08 -0.23 -0.04 0.01 95 1 0.00 0.00 -0.03 -0.02 0.03 -0.16 0.04 -0.11 -0.13 96 1 0.00 0.00 0.02 -0.02 0.01 -0.14 -0.04 0.01 -0.13 97 1 0.01 0.00 -0.01 -0.07 0.02 0.11 -0.06 -0.04 0.13 98 1 0.00 0.00 -0.01 0.06 0.00 -0.05 0.00 -0.14 0.00 99 1 0.01 0.00 -0.01 -0.03 -0.03 -0.04 -0.03 -0.12 0.17 100 1 0.00 -0.01 0.00 0.00 0.02 -0.07 -0.09 -0.19 -0.17 101 1 0.01 0.00 0.00 -0.01 0.01 -0.09 0.13 0.01 -0.16 102 1 0.00 0.00 0.00 -0.01 0.01 -0.08 -0.08 -0.09 -0.16 103 1 0.01 0.00 0.00 -0.01 0.00 -0.05 0.23 -0.03 -0.08 104 1 0.00 0.01 -0.01 0.01 0.11 -0.12 0.00 -0.03 -0.01 105 1 -0.01 -0.03 0.03 -0.12 -0.43 0.45 0.05 0.09 -0.06 106 1 0.00 0.00 0.00 -0.02 -0.06 0.03 0.01 -0.01 -0.01 107 1 0.00 -0.01 0.01 0.00 -0.07 0.09 0.01 0.01 0.00 108 1 0.00 0.01 -0.01 0.08 0.18 -0.21 -0.01 -0.06 0.03 109 1 0.00 -0.01 0.01 -0.05 -0.13 0.13 0.01 0.02 -0.02 110 1 0.01 0.00 0.02 -0.03 -0.01 -0.03 -0.01 0.00 -0.02 111 1 -0.10 -0.04 -0.02 0.03 0.00 0.01 0.05 0.03 0.02 112 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 -0.10 0.04 113 1 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.05 0.06 -0.09 124 125 126 A A A Frequencies -- 749.4594 753.3103 759.5661 Red. masses -- 6.3524 2.1780 1.5052 Frc consts -- 2.1022 0.7282 0.5116 IR Inten -- 1.4510 16.0819 82.5504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 2 6 -0.19 -0.05 0.08 0.00 0.00 -0.01 -0.01 -0.02 -0.06 3 6 -0.05 -0.06 0.04 0.00 0.00 0.01 0.03 0.03 0.08 4 6 0.03 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.18 -0.09 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 6 6 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.05 7 7 0.07 0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 8 6 0.01 0.12 -0.05 0.00 0.00 0.00 0.01 0.01 0.03 9 7 -0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.03 0.22 -0.10 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 -0.06 0.17 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 12 6 -0.17 0.15 0.08 0.00 0.00 0.00 0.00 -0.01 -0.01 13 6 -0.08 -0.12 0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 6 0.15 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.15 0.03 0.00 0.00 0.00 0.00 0.03 0.02 0.02 18 7 0.03 0.05 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 6 0.04 -0.07 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 20 6 0.07 -0.01 -0.04 0.00 0.00 0.00 0.07 0.06 0.05 21 7 -0.02 0.00 0.08 0.00 0.00 0.00 -0.02 -0.02 -0.02 22 6 0.01 -0.14 0.14 0.00 0.00 0.00 -0.02 -0.01 -0.02 23 6 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.04 -0.04 -0.03 24 6 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 25 6 0.08 0.02 -0.20 0.00 0.00 0.00 -0.05 -0.04 -0.02 26 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 -0.03 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 28 6 -0.02 0.04 -0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 29 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 31 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 8 0.00 -0.01 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 -0.03 0.00 0.00 0.00 35 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 36 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 37 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 38 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 40 7 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 41 6 -0.01 0.00 -0.01 -0.01 0.02 -0.10 0.00 0.00 0.02 42 7 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 0.00 -0.01 43 6 -0.01 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.00 44 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 45 6 0.01 -0.01 0.00 0.03 0.01 -0.08 0.00 0.00 0.00 46 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 48 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 49 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 -0.01 0.01 0.00 -0.02 0.20 0.00 0.00 -0.01 51 7 0.00 0.00 0.00 -0.01 0.03 -0.10 0.00 0.00 0.00 52 6 0.00 0.01 0.00 -0.01 -0.01 0.05 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.01 0.02 -0.08 0.00 0.00 0.00 54 7 0.00 0.00 0.00 0.01 0.01 -0.06 0.00 0.00 0.00 55 6 0.01 0.01 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 -0.02 0.07 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 58 6 -0.01 0.00 0.00 0.02 -0.01 0.05 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 73 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 74 1 0.12 -0.07 0.00 0.01 0.01 0.03 0.11 0.14 0.36 75 1 -0.19 -0.13 0.12 0.01 0.01 0.01 0.07 0.08 0.20 76 1 0.19 -0.14 0.01 0.01 0.01 0.03 0.07 0.10 0.26 77 1 -0.11 -0.06 0.07 0.01 0.01 0.03 0.11 0.13 0.34 78 1 0.05 -0.01 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.03 79 1 -0.03 -0.04 -0.06 0.00 0.00 0.00 0.04 0.01 0.07 80 1 0.00 -0.15 0.02 0.00 0.00 0.00 0.00 0.01 0.02 81 1 0.10 -0.12 0.00 0.00 0.00 0.01 0.01 0.01 0.01 82 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.03 -0.04 -0.03 83 1 0.14 -0.10 0.19 0.00 0.00 0.00 0.21 0.18 0.14 84 1 0.19 0.09 -0.04 0.00 0.00 0.00 0.27 0.23 0.19 85 1 0.14 -0.01 0.17 0.00 0.00 0.00 0.28 0.24 0.19 86 1 0.23 0.04 -0.15 0.00 0.00 0.00 0.15 0.13 0.11 87 1 -0.04 0.06 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 88 1 0.06 -0.14 0.07 -0.01 0.02 -0.01 -0.01 0.04 -0.03 89 1 0.02 -0.05 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 90 1 0.03 -0.09 0.05 0.00 -0.01 0.00 -0.01 0.02 -0.01 91 1 0.01 0.00 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 92 1 0.01 0.00 0.02 0.02 -0.03 0.16 0.01 -0.01 0.06 93 1 -0.01 0.01 0.01 0.02 -0.03 0.16 0.01 -0.01 0.03 94 1 0.02 -0.01 0.03 0.02 -0.01 0.07 0.00 -0.01 0.03 95 1 0.00 0.01 0.02 0.02 -0.02 0.15 0.01 -0.01 0.06 96 1 0.00 0.00 0.00 0.01 -0.01 0.07 0.00 0.00 -0.01 97 1 0.00 0.00 0.00 -0.04 -0.06 0.09 0.00 0.00 0.00 98 1 0.00 0.01 0.00 -0.09 -0.02 0.12 0.01 0.00 0.00 99 1 0.00 0.01 -0.01 0.07 0.02 -0.07 -0.01 0.00 0.01 100 1 0.01 0.01 0.00 -0.02 0.04 -0.40 0.00 0.00 0.02 101 1 -0.01 0.00 -0.01 -0.04 0.08 -0.51 0.00 0.00 0.02 102 1 0.00 0.01 -0.01 -0.06 0.07 -0.46 0.00 0.00 0.02 103 1 -0.02 0.00 -0.01 -0.04 0.01 -0.25 0.00 0.00 0.01 104 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 105 1 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 109 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 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 111 1 -0.04 -0.02 -0.01 0.06 0.04 0.01 -0.01 -0.01 0.00 112 1 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 113 1 0.01 0.00 0.00 -0.13 0.09 -0.12 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 760.4629 760.7740 765.3990 Red. masses -- 2.2263 1.8538 1.5527 Frc consts -- 0.7585 0.6322 0.5359 IR Inten -- 8.4816 14.8382 36.0848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.02 2 6 -0.03 -0.02 -0.02 -0.01 -0.02 -0.06 0.01 0.01 0.01 3 6 0.01 0.01 0.06 0.03 0.04 0.09 0.00 0.00 -0.01 4 6 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 5 6 0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 6 6 -0.01 -0.01 -0.03 -0.02 -0.02 -0.05 0.00 0.00 0.01 7 7 0.00 0.00 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 8 6 0.01 0.02 0.02 0.02 0.02 0.06 0.00 0.00 0.00 9 7 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 10 6 0.00 0.02 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 0.03 0.02 0.01 0.02 0.00 0.00 0.00 13 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 7 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 6 -0.04 -0.02 -0.02 -0.04 -0.04 -0.03 0.00 0.00 0.00 18 7 0.01 0.02 0.00 0.02 0.01 0.01 0.00 0.00 0.00 19 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 20 6 -0.05 -0.05 -0.04 -0.06 -0.05 -0.04 0.00 0.00 0.00 21 7 0.02 0.02 0.02 0.02 0.02 0.02 0.00 0.00 0.00 22 6 0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.03 0.02 0.02 0.03 0.03 0.02 0.00 0.00 0.00 24 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 25 6 0.04 0.03 0.00 0.03 0.03 0.03 0.00 0.00 0.00 26 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.07 0.15 -0.07 0.04 -0.09 0.04 0.00 0.00 0.00 28 6 0.06 -0.14 0.06 -0.04 0.08 -0.04 0.00 -0.01 0.00 29 6 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 30 6 0.05 -0.09 0.04 -0.03 0.06 -0.03 0.00 0.00 0.00 31 6 -0.02 0.06 -0.02 0.01 -0.03 0.01 0.00 0.00 0.00 32 6 0.04 -0.07 0.04 -0.02 0.04 -0.02 0.00 0.00 0.00 33 8 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 35 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.09 36 6 0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.02 0.13 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 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 39 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.07 40 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 41 6 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 0.06 42 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 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 0.00 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 0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 50 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 51 7 0.00 0.00 0.01 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 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 54 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.03 71 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 72 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 73 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 74 1 0.08 0.07 0.22 0.11 0.14 0.35 -0.04 -0.04 -0.13 75 1 0.02 0.03 0.13 0.07 0.07 0.19 -0.03 -0.04 -0.11 76 1 0.06 0.04 0.15 0.07 0.11 0.26 -0.02 -0.02 -0.04 77 1 0.05 0.07 0.21 0.11 0.13 0.33 -0.03 -0.04 -0.11 78 1 -0.01 -0.02 -0.04 -0.02 -0.02 -0.07 0.00 0.00 0.01 79 1 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 80 1 -0.02 -0.01 -0.01 -0.02 -0.02 -0.06 0.00 0.00 0.00 81 1 0.03 0.02 0.03 0.01 0.00 0.04 0.00 0.00 -0.01 82 1 0.03 0.03 0.02 0.04 0.05 0.03 0.00 0.00 0.00 83 1 -0.14 -0.14 -0.08 -0.17 -0.14 -0.12 0.00 0.00 0.00 84 1 -0.18 -0.16 -0.14 -0.21 -0.18 -0.14 0.00 0.00 0.00 85 1 -0.19 -0.17 -0.12 -0.22 -0.19 -0.15 0.00 0.00 0.00 86 1 -0.09 -0.09 -0.09 -0.12 -0.09 -0.07 0.00 0.00 0.00 87 1 0.08 -0.12 0.06 -0.05 0.07 -0.03 0.00 0.00 0.00 88 1 -0.24 0.47 -0.21 0.14 -0.28 0.13 0.00 0.00 0.00 89 1 -0.08 0.17 -0.08 0.05 -0.11 0.05 0.01 -0.01 0.01 90 1 -0.13 0.26 -0.11 0.08 -0.16 0.08 0.01 -0.02 0.01 91 1 0.03 -0.04 0.03 -0.01 0.02 -0.01 0.01 -0.01 0.01 92 1 0.00 0.00 0.03 0.01 -0.01 0.08 0.07 -0.11 0.56 93 1 0.00 0.00 0.01 0.01 -0.01 0.05 0.04 -0.07 0.35 94 1 0.00 0.00 0.02 0.00 -0.01 0.04 0.05 -0.08 0.36 95 1 0.00 0.00 0.03 0.01 -0.01 0.07 0.07 -0.09 0.49 96 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.08 97 1 0.00 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 98 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 99 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.04 100 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.08 101 1 0.00 0.00 0.03 0.00 0.00 0.02 0.01 -0.01 0.11 102 1 0.00 0.00 0.02 0.00 0.00 0.01 0.01 -0.02 0.10 103 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.05 104 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.02 -0.02 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.03 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -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 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 111 1 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 112 1 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 113 1 -0.04 0.02 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.01 130 131 132 A A A Frequencies -- 767.4222 768.8891 771.6280 Red. masses -- 9.6077 1.2853 2.7913 Frc consts -- 3.3338 0.4477 0.9792 IR Inten -- 6.7610 51.5920 60.3672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 0.00 0.00 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.03 0.00 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 -0.01 0.03 -0.01 29 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 30 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 31 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 32 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 33 8 -0.02 -0.01 0.00 0.00 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 -0.02 35 6 0.02 -0.02 0.04 0.00 0.00 0.01 0.02 -0.03 0.01 36 6 -0.01 0.01 -0.08 0.00 0.00 -0.01 -0.01 0.00 -0.07 37 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 0.06 38 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 39 6 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.03 40 7 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.02 41 6 0.00 0.02 -0.05 0.00 0.00 -0.01 0.01 0.02 -0.04 42 7 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 43 6 0.00 0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.03 44 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 45 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.02 0.02 -0.08 46 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 47 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 48 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.01 49 7 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 50 6 0.00 -0.01 0.11 0.00 0.00 0.00 -0.01 -0.03 0.22 51 7 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.01 -0.08 52 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 53 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.02 -0.04 0.16 54 7 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.03 -0.13 55 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 56 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.08 57 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.03 58 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.06 59 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 60 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 -0.01 0.00 61 6 0.00 0.00 0.01 0.02 0.06 -0.06 0.00 0.01 0.01 62 6 0.01 0.01 0.00 -0.01 -0.03 0.03 0.01 0.01 0.02 63 6 0.00 0.00 0.00 -0.01 -0.04 0.04 0.00 0.00 0.00 64 6 0.00 0.00 -0.01 -0.02 -0.05 0.05 0.00 0.00 0.00 65 6 0.00 0.00 -0.01 -0.02 -0.05 0.05 0.01 -0.01 -0.02 66 8 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 0.01 67 13 0.06 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 68 8 0.00 -0.03 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 69 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 70 8 -0.22 0.15 0.33 0.00 0.00 0.00 0.03 -0.02 -0.04 71 7 -0.06 -0.18 0.14 0.00 0.00 0.00 -0.01 0.01 -0.02 72 8 -0.10 0.25 -0.30 0.00 0.00 0.00 0.02 -0.02 0.04 73 8 0.28 -0.22 -0.09 0.00 0.00 0.00 -0.03 0.03 0.01 74 1 0.01 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.01 75 1 0.02 0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.01 76 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.02 0.02 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 -0.01 -0.02 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 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 88 1 0.02 -0.06 0.03 0.00 0.00 0.00 -0.01 0.04 -0.02 89 1 0.01 -0.02 0.05 0.00 0.00 0.00 -0.04 0.09 -0.05 90 1 0.02 -0.07 0.01 0.00 0.00 0.00 -0.08 0.16 -0.07 91 1 0.02 0.01 0.05 0.00 0.00 0.00 -0.05 0.10 -0.05 92 1 -0.05 0.05 -0.29 -0.01 0.01 -0.03 -0.03 0.00 -0.04 93 1 -0.01 0.01 -0.17 0.00 0.00 -0.01 0.02 -0.04 0.05 94 1 -0.05 0.04 -0.19 -0.01 0.00 -0.03 -0.05 0.01 -0.09 95 1 -0.03 0.04 -0.25 0.00 0.00 -0.03 0.00 -0.01 -0.04 96 1 0.00 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 0.05 97 1 -0.03 -0.05 0.06 0.00 -0.01 0.00 -0.07 -0.05 0.13 98 1 -0.04 -0.02 0.05 -0.01 0.00 0.01 -0.08 -0.04 0.13 99 1 0.04 0.00 -0.05 0.00 0.00 0.01 0.04 0.00 -0.03 100 1 -0.01 -0.04 0.03 0.00 -0.01 0.01 0.01 -0.08 0.34 101 1 0.03 -0.01 0.13 0.00 0.00 0.01 0.05 -0.07 0.52 102 1 0.02 -0.04 0.15 0.00 0.00 0.01 0.06 -0.11 0.47 103 1 0.06 -0.03 0.12 0.00 0.00 0.01 0.04 0.01 0.16 104 1 0.00 0.00 -0.01 -0.01 -0.04 0.04 -0.02 0.00 -0.02 105 1 0.01 -0.01 0.02 0.06 0.18 -0.18 0.03 -0.01 0.04 106 1 -0.01 -0.03 0.02 0.11 0.31 -0.30 0.00 -0.04 0.01 107 1 -0.01 -0.04 0.04 0.17 0.51 -0.49 0.00 -0.03 0.04 108 1 0.00 -0.03 0.02 0.10 0.29 -0.28 0.01 -0.04 0.00 109 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.01 -0.01 110 1 0.01 -0.02 0.05 0.00 0.00 0.00 -0.03 -0.01 -0.04 111 1 0.17 0.18 0.05 0.00 0.00 0.00 0.09 0.02 0.02 112 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.04 0.07 -0.03 113 1 0.04 -0.01 0.01 0.00 0.00 0.00 0.09 -0.07 0.09 133 134 135 A A A Frequencies -- 774.4030 777.6188 777.8671 Red. masses -- 1.4799 3.9303 3.4946 Frc consts -- 0.5229 1.4003 1.2458 IR Inten -- 40.1080 1.1188 9.2958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.06 -0.04 -0.05 -0.12 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 3 6 0.00 0.00 0.00 0.03 0.03 0.08 -0.06 -0.07 -0.19 4 6 0.00 0.00 -0.01 -0.04 -0.05 -0.12 0.09 0.10 0.28 5 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.02 -0.03 -0.07 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.03 0.08 7 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.02 0.05 9 7 0.00 0.00 0.00 0.02 0.02 0.05 -0.03 -0.04 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 21 7 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 6 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 0.00 0.00 26 6 -0.01 0.01 -0.01 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 -0.06 0.12 -0.06 -0.01 0.01 -0.01 0.00 0.01 0.00 29 6 0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.04 -0.08 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 32 6 0.02 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.01 -0.02 0.02 -0.14 -0.01 0.01 -0.06 35 6 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 36 6 0.00 0.00 0.02 -0.03 0.04 -0.22 -0.01 0.01 -0.06 37 6 0.00 0.00 -0.02 0.04 -0.05 0.32 0.01 -0.02 0.12 38 6 0.00 0.00 0.01 -0.02 0.02 -0.08 -0.01 0.01 -0.03 39 6 0.00 0.00 -0.01 0.02 -0.02 0.09 0.01 0.00 0.03 40 7 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.01 -0.02 0.09 0.01 -0.01 0.04 42 7 0.00 0.00 0.00 -0.01 0.02 -0.13 0.00 0.01 -0.05 43 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.01 49 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 -0.02 0.00 0.01 -0.06 0.00 0.00 -0.02 51 7 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 52 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.00 -0.01 54 7 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.01 57 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 69 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 71 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.05 -0.06 -0.15 0.09 0.10 0.28 75 1 0.00 0.00 -0.01 -0.09 -0.10 -0.26 0.17 0.20 0.55 76 1 0.00 0.00 0.01 0.04 0.05 0.12 -0.08 -0.11 -0.27 77 1 0.00 0.00 0.00 -0.03 -0.04 -0.09 0.05 0.06 0.16 78 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.03 79 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 81 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 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 0.01 0.01 0.01 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 86 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.02 87 1 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 88 1 -0.03 0.07 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 89 1 -0.16 0.32 -0.15 -0.01 0.03 -0.01 -0.01 0.02 -0.01 90 1 -0.29 0.60 -0.28 -0.03 0.06 -0.03 -0.02 0.04 -0.02 91 1 -0.20 0.41 -0.19 -0.02 0.04 -0.02 -0.02 0.03 -0.01 92 1 0.00 0.00 0.01 0.03 -0.05 0.27 0.02 -0.04 0.21 93 1 0.00 0.01 -0.02 0.07 -0.10 0.57 0.03 -0.05 0.30 94 1 0.01 -0.01 0.04 -0.06 0.05 -0.31 -0.02 0.00 -0.07 95 1 0.00 0.00 0.01 0.03 -0.03 0.17 0.02 -0.03 0.14 96 1 0.00 0.00 -0.01 0.01 0.01 0.04 0.01 0.01 0.01 97 1 0.01 0.00 -0.02 -0.01 0.02 0.00 0.00 0.01 0.00 98 1 0.01 0.00 -0.01 0.04 0.00 -0.04 0.02 0.00 -0.02 99 1 0.00 0.00 0.01 -0.04 -0.01 0.05 -0.02 0.00 0.03 100 1 0.00 0.01 -0.07 0.00 0.02 -0.06 0.00 0.01 -0.02 101 1 -0.01 0.01 -0.09 -0.01 0.01 -0.10 0.00 0.00 -0.04 102 1 -0.01 0.01 -0.07 -0.01 0.02 -0.08 0.00 0.01 -0.03 103 1 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 104 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 105 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 106 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 107 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 108 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 -0.03 -0.01 -0.05 -0.01 0.00 -0.02 111 1 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.03 -0.03 0.00 112 1 0.01 0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.00 113 1 0.08 -0.04 0.06 0.02 -0.01 0.01 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 778.1931 790.7397 798.6347 Red. masses -- 3.4925 3.4169 4.1811 Frc consts -- 1.2461 1.2588 1.5712 IR Inten -- 9.2649 28.4791 17.1163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 0.00 0.00 0.00 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 6 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.04 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.08 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.22 0.19 0.16 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.15 -0.13 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.06 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.06 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.10 -0.09 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -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 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 34 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 35 6 0.00 0.00 0.00 -0.03 0.04 0.01 -0.06 0.08 0.02 36 6 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 37 6 0.00 0.00 0.01 0.02 0.00 0.00 0.03 -0.01 0.01 38 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.10 -0.01 -0.01 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 7 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.02 41 6 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.03 -0.06 0.03 42 7 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.03 -0.02 43 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.05 -0.04 44 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.06 -0.02 46 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 0.05 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.01 48 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.03 49 7 0.00 0.00 0.00 0.02 0.00 0.00 0.03 -0.04 -0.02 50 6 0.00 0.00 0.00 -0.01 0.02 0.02 -0.04 0.05 0.04 51 7 0.00 0.00 0.00 -0.01 0.05 -0.09 0.00 0.04 0.02 52 6 0.00 0.00 0.00 -0.01 -0.06 0.29 -0.02 -0.01 -0.09 53 6 0.00 0.00 0.00 -0.01 0.05 -0.22 0.04 -0.01 0.09 54 7 0.00 0.00 0.00 -0.01 0.01 0.06 -0.04 0.05 -0.02 55 6 0.00 0.00 0.00 -0.03 -0.03 -0.09 -0.06 -0.09 0.01 56 6 0.00 0.00 0.00 0.01 -0.01 0.05 -0.01 -0.02 -0.03 57 6 0.00 0.00 0.00 -0.01 0.02 -0.15 0.02 -0.01 0.03 58 6 0.00 0.00 0.00 0.04 -0.01 0.04 0.11 0.02 -0.02 59 6 0.00 0.00 0.00 0.03 0.01 0.01 0.13 0.06 0.10 60 6 0.00 0.00 0.00 0.00 0.01 0.02 0.03 0.07 0.09 61 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.06 62 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.13 -0.08 -0.12 63 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.01 -0.03 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 0.12 0.12 66 8 0.00 0.00 0.00 0.02 -0.02 -0.01 0.13 -0.09 -0.05 67 13 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 0.03 70 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.00 71 7 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 72 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 74 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.00 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 81 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 82 1 0.00 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.22 -0.20 -0.15 0.00 0.00 0.00 0.00 -0.01 0.00 84 1 0.14 0.12 0.09 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.25 0.21 0.17 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.47 0.40 0.32 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 88 1 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 89 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 90 1 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.02 0.04 -0.01 91 1 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.02 -0.01 92 1 0.00 0.00 0.01 0.04 0.01 0.02 0.07 0.02 0.03 93 1 0.00 0.00 0.02 -0.02 0.06 0.03 -0.03 0.11 0.06 94 1 0.00 0.00 -0.01 0.07 0.02 -0.01 0.13 0.05 -0.03 95 1 0.00 0.00 0.01 -0.01 0.03 0.02 -0.02 0.06 0.03 96 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.08 -0.04 97 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.03 0.07 98 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.05 -0.03 99 1 0.00 0.00 0.00 0.02 0.01 -0.03 0.13 0.01 -0.19 100 1 0.00 0.00 0.00 -0.01 -0.06 -0.18 -0.03 -0.16 0.11 101 1 0.00 0.00 0.00 0.07 -0.06 0.34 0.08 -0.03 0.01 102 1 0.00 0.00 0.00 0.06 -0.11 0.49 -0.03 -0.07 -0.08 103 1 0.00 0.00 0.00 0.17 -0.10 0.51 0.11 -0.01 -0.18 104 1 0.00 0.00 0.00 0.05 0.00 0.02 0.34 0.01 0.12 105 1 0.00 0.00 0.00 -0.05 -0.02 -0.02 -0.24 -0.06 -0.12 106 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 0.12 0.09 107 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.05 -0.04 -0.04 108 1 0.00 0.00 0.00 -0.03 0.03 0.02 -0.16 0.17 0.11 109 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.06 -0.04 0.04 110 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.05 -0.03 -0.02 111 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.01 0.00 112 1 0.00 0.00 0.00 0.02 0.02 0.00 0.02 -0.14 0.00 113 1 0.00 0.00 0.00 0.17 -0.08 0.11 -0.24 0.17 -0.23 139 140 141 A A A Frequencies -- 801.1695 805.6929 807.8350 Red. masses -- 1.2501 11.1974 4.4853 Frc consts -- 0.4727 4.2826 1.7246 IR Inten -- 307.9762 50.8944 32.1573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 2 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.17 0.06 -0.08 3 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.01 -0.02 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.02 0.02 5 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.17 0.10 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 7 7 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.09 0.04 8 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.10 0.04 9 7 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.10 0.03 10 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.09 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.06 0.06 0.01 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 16 7 0.01 0.00 -0.01 -0.01 0.00 0.00 0.06 0.02 -0.06 17 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.07 0.08 0.02 18 7 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.07 0.08 0.00 19 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 0.06 20 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 -0.06 21 7 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.08 0.06 0.03 22 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.02 -0.14 0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 25 6 0.01 0.00 -0.02 -0.01 0.00 0.02 0.10 0.02 -0.17 26 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.06 0.00 -0.05 27 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 28 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.03 -0.01 29 6 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.07 -0.03 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 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 0.05 32 6 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.04 0.05 33 8 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 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 0.00 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 -0.01 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 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 42 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.01 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 0.01 45 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 49 7 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 50 6 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 51 7 0.01 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 52 6 0.01 0.00 0.03 0.00 -0.01 0.06 0.00 0.00 0.00 53 6 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 54 7 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 55 6 0.01 0.02 -0.02 -0.01 0.00 -0.03 0.00 -0.01 0.01 56 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 57 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.01 58 6 -0.02 0.00 0.02 0.01 0.00 0.02 0.01 0.00 -0.01 59 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.00 0.00 0.00 60 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 61 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 62 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 63 6 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 66 8 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 67 13 0.00 -0.01 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.03 68 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 69 8 0.02 0.02 0.06 -0.01 0.00 0.00 -0.01 -0.01 -0.03 70 8 0.00 0.01 0.00 -0.20 -0.10 0.01 0.00 -0.01 0.00 71 7 0.01 0.01 -0.01 0.54 0.50 0.18 0.02 0.02 0.01 72 8 0.00 -0.01 0.00 -0.19 -0.12 -0.10 -0.01 -0.01 0.00 73 8 0.00 0.00 0.01 -0.12 -0.20 -0.07 -0.01 0.00 -0.01 74 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.09 0.11 0.00 75 1 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.18 0.17 -0.10 76 1 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.18 0.20 -0.04 77 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.10 0.09 -0.07 78 1 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.04 -0.15 0.06 79 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 80 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 81 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 -0.05 82 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.13 0.10 0.07 83 1 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.12 -0.22 0.13 84 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.12 -0.02 -0.10 85 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.06 -0.11 0.07 86 1 0.02 0.00 -0.02 -0.02 0.00 0.02 0.17 -0.05 -0.20 87 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.07 0.00 -0.06 88 1 -0.01 -0.03 0.03 0.01 0.00 -0.01 -0.11 0.00 0.07 89 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.03 90 1 -0.03 0.05 -0.02 0.01 -0.01 0.00 -0.05 -0.03 0.08 91 1 -0.01 0.05 0.00 0.00 0.00 0.00 0.03 0.02 0.07 92 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 93 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 94 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 95 1 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.00 -0.01 0.01 0.01 0.00 -0.01 98 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 99 1 -0.02 0.00 0.03 0.03 0.01 -0.04 0.01 0.00 -0.01 100 1 0.01 0.02 0.10 0.00 -0.02 0.08 0.00 0.00 -0.04 101 1 0.01 -0.03 0.19 0.02 -0.04 0.21 0.00 0.01 -0.06 102 1 0.02 0.00 0.13 0.02 -0.04 0.16 0.00 0.00 -0.03 103 1 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.01 0.01 0.02 104 1 -0.04 0.00 -0.01 0.05 0.00 0.02 0.01 0.00 0.00 105 1 0.02 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 106 1 0.02 -0.01 -0.01 -0.03 0.02 0.01 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 0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 0.00 0.00 109 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 110 1 0.02 0.00 0.04 0.02 0.01 0.00 -0.02 0.00 -0.04 111 1 -0.06 0.02 -0.02 0.29 0.19 0.06 0.04 -0.02 0.01 112 1 0.04 -0.33 0.01 0.03 0.01 0.03 -0.02 0.16 -0.01 113 1 -0.55 0.41 -0.56 0.10 -0.05 0.07 0.24 -0.19 0.26 142 143 144 A A A Frequencies -- 813.4908 843.9705 857.8207 Red. masses -- 4.7877 4.1989 1.2565 Frc consts -- 1.8667 1.7622 0.5448 IR Inten -- 7.6943 24.0517 36.2995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.05 0.02 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.06 0.03 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 9 7 0.00 0.00 0.00 -0.01 -0.04 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.04 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.03 -0.05 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.03 0.00 -0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.02 -0.07 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.07 0.05 0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 21 7 0.00 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.19 -0.07 0.07 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.12 -0.04 0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.07 0.07 0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.18 0.06 -0.06 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.07 -0.02 -0.10 0.00 0.00 0.00 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 -0.10 -0.08 -0.06 0.00 0.00 0.00 33 8 0.00 0.00 0.01 -0.04 0.08 0.20 0.00 0.00 0.00 34 6 0.00 0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 35 6 -0.11 0.15 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 36 6 -0.05 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.06 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 38 6 0.19 -0.01 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 39 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 7 -0.04 -0.10 -0.01 0.01 0.01 0.00 0.02 0.01 0.00 41 6 -0.05 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 42 7 -0.06 -0.09 0.00 0.00 0.01 0.00 0.00 0.01 0.01 43 6 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.03 44 6 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 45 6 -0.04 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 46 6 0.01 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 47 6 0.08 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 48 6 0.03 -0.02 -0.04 -0.01 0.00 -0.01 0.02 0.00 -0.07 49 7 0.09 0.06 0.08 0.00 0.00 0.00 -0.01 -0.02 0.01 50 6 -0.05 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 7 -0.02 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.04 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.05 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 54 7 -0.07 0.08 0.02 0.00 0.01 0.00 0.00 0.01 0.00 55 6 -0.08 -0.13 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 56 6 -0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 57 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.16 0.02 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 59 6 -0.05 -0.07 -0.09 0.00 0.00 0.00 0.01 0.01 -0.02 60 6 -0.04 -0.06 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.04 61 6 -0.01 0.04 0.03 0.00 0.00 0.00 0.02 0.03 -0.03 62 6 0.10 0.03 0.06 0.00 0.00 0.00 -0.02 -0.02 0.02 63 6 0.12 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 -0.01 64 6 -0.05 0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 65 6 -0.02 -0.07 -0.08 0.00 0.00 0.00 0.01 0.03 0.00 66 8 -0.10 0.07 0.04 0.00 0.00 0.00 0.00 -0.04 0.03 67 13 0.01 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 70 8 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 71 7 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 73 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.06 0.06 -0.03 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.06 0.08 -0.02 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.02 0.03 -0.03 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.02 -0.11 0.05 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.08 -0.01 -0.02 0.00 0.00 0.00 80 1 0.00 0.00 0.01 0.19 0.04 0.22 0.00 0.00 0.00 81 1 0.00 0.00 0.01 0.19 0.14 0.34 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.06 0.07 0.04 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.05 -0.06 0.04 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.03 -0.03 -0.06 0.00 0.00 0.00 87 1 -0.01 0.00 0.01 -0.29 -0.05 0.29 0.00 0.00 0.00 88 1 0.01 0.00 0.00 0.25 0.03 -0.22 0.00 0.00 0.00 89 1 0.00 0.00 -0.01 -0.03 -0.10 -0.23 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.03 0.00 -0.04 0.00 0.00 0.00 91 1 0.00 0.00 -0.01 -0.05 -0.12 -0.18 0.00 0.00 0.00 92 1 0.13 0.05 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 93 1 -0.05 0.23 0.09 0.00 -0.01 0.00 0.00 0.00 -0.02 94 1 0.25 0.10 -0.05 -0.02 -0.01 -0.01 -0.02 -0.02 0.01 95 1 -0.04 0.13 0.02 0.00 0.00 0.00 0.01 0.00 0.01 96 1 -0.05 -0.20 -0.02 0.01 0.02 0.00 0.02 0.03 0.01 97 1 -0.01 0.01 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 98 1 0.00 -0.05 0.09 0.00 0.00 0.00 -0.02 0.02 0.02 99 1 -0.14 -0.05 0.26 -0.02 0.00 0.02 -0.18 -0.01 0.37 100 1 -0.04 -0.21 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 101 1 0.10 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 102 1 -0.03 -0.11 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 103 1 0.19 -0.04 -0.11 -0.01 0.00 0.00 0.01 0.00 0.00 104 1 -0.28 -0.02 -0.10 0.00 0.00 0.00 0.02 0.02 -0.03 105 1 0.14 0.03 0.07 0.00 0.00 0.00 0.03 0.10 -0.10 106 1 0.17 -0.11 -0.06 0.00 0.00 0.00 -0.02 0.05 -0.04 107 1 -0.06 0.02 0.01 0.00 0.00 0.00 -0.02 -0.09 0.08 108 1 0.11 -0.11 -0.07 0.00 0.00 0.00 -0.05 -0.06 0.10 109 1 -0.04 0.02 -0.06 0.00 0.00 0.00 0.22 0.59 -0.58 110 1 -0.12 -0.07 -0.04 0.04 0.02 0.05 0.02 0.01 0.01 111 1 0.06 0.02 0.01 -0.04 0.03 -0.02 0.00 0.00 0.00 112 1 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 113 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.00 0.01 145 146 147 A A A Frequencies -- 861.7838 861.9961 863.9489 Red. masses -- 1.8705 1.9434 1.6106 Frc consts -- 0.8185 0.8508 0.7083 IR Inten -- 32.4965 34.2430 2.0922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 2 6 0.03 0.01 -0.02 -0.04 -0.02 0.02 -0.02 -0.01 0.00 3 6 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.01 0.01 0.01 4 6 -0.03 -0.01 0.01 0.04 0.01 -0.01 0.02 0.00 -0.02 5 6 -0.05 0.03 0.01 0.06 -0.03 -0.01 0.03 -0.01 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 7 7 0.03 -0.05 0.01 -0.03 0.05 -0.01 -0.02 0.03 0.00 8 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 9 7 -0.02 -0.04 0.01 0.02 0.04 -0.02 0.01 0.02 0.00 10 6 -0.01 0.03 -0.04 0.01 -0.03 0.04 0.01 -0.02 0.03 11 6 0.01 0.06 0.04 -0.01 -0.07 -0.05 -0.02 -0.04 -0.05 12 6 -0.05 0.02 -0.02 0.06 -0.02 0.02 0.03 -0.01 0.02 13 6 -0.02 -0.02 0.02 0.02 0.02 -0.02 0.01 0.01 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.01 -0.01 -0.04 0.01 0.02 -0.02 0.00 0.01 16 7 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 18 7 0.03 -0.02 -0.02 -0.04 0.02 0.02 0.00 0.03 0.02 19 6 0.00 -0.01 -0.05 0.00 0.01 0.05 -0.06 -0.05 -0.02 20 6 0.02 0.00 0.03 -0.02 0.00 -0.03 0.05 0.05 0.02 21 7 0.02 -0.05 0.02 -0.02 0.06 -0.02 -0.03 0.02 -0.02 22 6 0.02 0.06 -0.03 -0.02 -0.06 0.03 0.06 0.03 0.06 23 6 0.01 0.02 0.01 -0.02 -0.02 -0.02 0.05 0.04 0.03 24 6 -0.03 0.01 0.01 0.03 -0.01 -0.01 -0.01 -0.02 -0.02 25 6 -0.05 -0.02 0.01 0.05 0.03 -0.01 -0.06 -0.06 -0.07 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 35 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 36 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 38 6 -0.03 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 39 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 40 7 0.03 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 42 7 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 43 6 -0.02 -0.03 0.03 -0.02 -0.02 0.03 0.00 0.00 0.00 44 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 47 6 -0.02 0.00 0.05 -0.02 0.00 0.05 0.00 0.00 0.00 48 6 0.03 -0.01 -0.11 0.03 -0.01 -0.10 0.00 0.00 0.00 49 7 0.01 0.01 -0.02 0.01 0.01 -0.02 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 7 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 7 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 59 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 60 6 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 61 6 0.00 -0.02 0.03 0.00 -0.02 0.02 0.00 0.00 0.00 62 6 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 0.00 0.00 63 6 -0.02 0.01 -0.02 -0.02 0.01 -0.02 0.00 0.00 0.00 64 6 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.00 66 8 0.02 0.01 -0.02 0.02 0.00 -0.02 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 0.04 0.00 0.02 -0.05 0.01 0.01 -0.02 0.02 75 1 0.04 0.05 -0.01 -0.04 -0.05 0.02 0.00 0.00 0.07 76 1 -0.06 0.08 -0.03 0.06 -0.09 0.03 0.02 -0.06 -0.03 77 1 0.02 0.02 -0.03 -0.03 -0.02 0.03 -0.03 -0.03 -0.04 78 1 -0.01 -0.12 0.01 0.01 0.14 -0.01 0.00 0.07 0.01 79 1 -0.17 -0.06 -0.26 0.19 0.07 0.29 0.17 0.06 0.26 80 1 -0.02 -0.02 0.01 0.01 0.02 -0.02 0.02 0.02 0.01 81 1 0.02 -0.01 -0.02 -0.03 0.01 0.01 -0.01 0.01 0.02 82 1 0.07 -0.11 -0.03 -0.08 0.12 0.03 -0.04 0.04 0.00 83 1 -0.16 -0.01 -0.11 0.19 0.02 0.13 -0.28 -0.31 -0.19 84 1 -0.13 -0.09 -0.05 0.16 0.12 0.06 -0.30 -0.27 -0.23 85 1 0.01 0.07 0.02 -0.02 -0.08 -0.03 0.13 0.07 0.08 86 1 0.10 0.14 0.13 -0.14 -0.17 -0.16 0.43 0.34 0.25 87 1 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 88 1 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 89 1 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -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 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 92 1 -0.02 -0.02 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 93 1 -0.01 0.00 -0.07 0.00 -0.01 0.01 0.01 0.00 0.04 94 1 -0.04 -0.04 0.06 -0.03 -0.01 0.00 0.00 0.01 -0.03 95 1 0.02 -0.01 0.05 0.01 0.00 -0.01 0.00 0.01 -0.03 96 1 0.04 0.06 0.03 0.03 0.04 0.02 0.00 -0.01 0.00 97 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 98 1 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 99 1 -0.28 -0.02 0.55 -0.26 -0.02 0.52 -0.01 0.00 0.03 100 1 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 101 1 0.01 0.00 0.00 0.01 0.00 0.00 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 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 104 1 -0.02 -0.06 0.05 -0.02 -0.06 0.04 0.00 0.00 0.00 105 1 -0.04 -0.14 0.14 -0.04 -0.13 0.13 0.00 -0.01 0.01 106 1 -0.06 -0.06 0.07 -0.06 -0.05 0.07 0.00 0.00 0.00 107 1 0.04 0.06 -0.07 0.04 0.05 -0.06 0.00 0.00 0.00 108 1 0.01 0.13 -0.08 0.01 0.12 -0.07 0.00 0.01 0.00 109 1 -0.08 -0.30 0.26 -0.07 -0.26 0.23 0.00 -0.01 0.01 110 1 0.04 0.02 0.02 0.02 0.01 0.01 -0.01 0.00 0.00 111 1 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 864.7112 868.2480 872.2826 Red. masses -- 1.4673 3.4912 1.5261 Frc consts -- 0.6464 1.5506 0.6841 IR Inten -- 1.0395 31.7439 9.8962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.10 -0.01 -0.01 -0.01 0.00 0.00 0.02 3 6 0.02 0.02 0.06 0.00 0.00 0.01 -0.01 0.00 0.00 4 6 -0.03 -0.03 -0.07 0.00 0.00 -0.01 0.01 0.00 0.00 5 6 0.02 0.03 0.08 0.01 0.00 0.01 0.01 -0.01 -0.01 6 6 0.02 0.02 0.07 0.00 0.01 0.01 0.00 -0.01 -0.01 7 7 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 9 7 0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 11 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.04 0.01 0.05 12 6 0.00 0.01 0.00 0.01 0.00 0.01 -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 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 18 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 19 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 26 6 0.00 0.00 0.00 0.01 0.00 0.00 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 -0.01 0.00 -0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 -0.01 -0.01 -0.06 0.00 0.00 0.00 -0.02 35 6 -0.01 0.01 -0.02 0.04 -0.08 0.03 0.01 0.00 -0.11 36 6 0.00 0.00 0.01 0.06 0.01 -0.03 0.02 -0.01 0.05 37 6 0.00 0.00 -0.01 -0.04 0.05 0.04 -0.02 0.02 -0.06 38 6 0.00 0.00 0.01 -0.12 0.02 -0.02 -0.01 -0.01 0.07 39 6 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.00 -0.02 0.07 40 7 0.00 0.00 0.00 0.10 0.08 0.00 0.01 0.02 -0.01 41 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 42 7 0.00 0.00 0.00 -0.01 0.11 0.00 0.00 0.03 0.02 43 6 0.00 0.00 0.00 -0.04 -0.12 -0.06 -0.01 -0.02 -0.01 44 6 0.00 0.00 0.00 -0.01 -0.12 0.03 -0.01 -0.02 0.01 45 6 0.00 0.00 0.00 0.07 -0.07 -0.02 0.02 -0.01 -0.01 46 6 0.00 0.00 0.00 0.07 0.04 0.04 0.01 0.01 0.01 47 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.11 0.02 0.02 -0.02 0.00 0.00 49 7 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 51 7 0.00 0.00 0.00 -0.07 0.06 0.02 -0.01 0.01 0.00 52 6 0.00 0.00 0.00 -0.07 0.00 -0.01 -0.01 0.00 0.00 53 6 0.00 0.00 0.00 0.03 0.06 0.02 0.01 0.01 0.00 54 7 0.00 -0.01 0.00 -0.05 0.13 0.03 -0.01 0.03 0.01 55 6 0.00 0.00 0.00 -0.07 -0.09 -0.01 -0.01 -0.02 0.00 56 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 -0.01 0.00 57 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.01 -0.01 0.00 58 6 0.00 0.00 0.00 0.11 0.01 -0.01 0.02 0.00 0.00 59 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 63 6 0.00 0.00 0.00 0.05 0.00 0.02 0.01 0.00 0.00 64 6 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 -0.01 0.00 66 8 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 67 13 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.05 0.06 0.14 0.01 0.00 0.02 0.00 -0.01 0.00 75 1 0.18 0.22 0.57 0.03 0.03 0.09 -0.03 -0.04 -0.07 76 1 -0.13 -0.15 -0.43 -0.01 -0.03 -0.06 0.02 0.00 0.04 77 1 -0.14 -0.17 -0.45 -0.03 -0.03 -0.08 0.02 0.02 0.08 78 1 -0.01 -0.03 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.03 79 1 0.02 0.01 0.04 0.08 0.04 0.13 -0.17 -0.08 -0.28 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 81 1 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.02 82 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 0.01 0.01 83 1 0.03 0.04 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 84 1 0.03 0.03 0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 85 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 86 1 -0.06 -0.04 -0.03 0.00 0.00 0.00 0.03 0.00 -0.01 87 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.01 0.01 0.00 89 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 91 1 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 92 1 0.01 0.00 0.03 -0.08 -0.06 -0.05 -0.01 -0.02 0.09 93 1 0.01 -0.02 0.13 -0.02 -0.09 -0.28 0.08 -0.15 0.57 94 1 0.00 0.02 -0.06 -0.14 -0.13 0.21 -0.09 0.07 -0.42 95 1 -0.01 0.02 -0.10 0.05 -0.10 0.19 -0.07 0.06 -0.48 96 1 0.00 -0.01 -0.01 0.13 0.30 0.06 0.02 0.05 -0.01 97 1 0.00 0.00 0.01 0.12 0.00 -0.23 0.04 0.01 -0.07 98 1 0.00 0.00 0.00 0.05 0.05 0.02 0.01 0.01 0.00 99 1 0.00 0.00 0.01 0.09 0.04 -0.32 -0.01 0.01 -0.01 100 1 0.00 0.01 0.00 -0.01 -0.19 -0.02 0.00 -0.04 0.00 101 1 0.00 0.00 0.00 0.07 -0.03 -0.01 0.01 -0.01 0.00 102 1 0.00 0.00 0.00 0.00 -0.10 -0.04 0.00 -0.02 -0.01 103 1 -0.01 0.00 0.00 0.16 -0.06 -0.02 0.03 -0.01 0.00 104 1 0.00 0.00 0.00 -0.02 0.01 0.02 -0.01 0.00 0.01 105 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.03 106 1 0.00 0.00 0.00 0.06 -0.02 0.00 0.00 -0.02 0.02 107 1 0.00 0.00 0.00 -0.04 0.01 0.01 0.00 0.01 -0.01 108 1 0.00 0.00 0.00 0.03 -0.04 -0.02 0.01 0.02 -0.02 109 1 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.02 -0.02 110 1 -0.01 0.00 0.00 0.26 0.15 0.11 0.10 0.05 0.06 111 1 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.01 0.03 -0.01 112 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 -0.03 0.02 -0.03 0.00 0.00 -0.01 151 152 153 A A A Frequencies -- 874.0487 875.1629 880.5700 Red. masses -- 1.9548 1.3511 1.5602 Frc consts -- 0.8799 0.6097 0.7128 IR Inten -- 14.2084 4.2257 9.1117 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.09 0.01 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.02 0.00 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 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.00 0.05 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 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.02 28 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.10 -0.05 29 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.11 0.05 30 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.05 0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 32 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.07 -0.03 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 34 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 35 6 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 36 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 -0.01 0.03 0.01 0.00 -0.01 0.01 0.00 0.00 39 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 40 7 0.00 0.00 -0.01 -0.01 0.00 0.00 -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 7 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.01 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 0.01 -0.01 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 -0.02 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 0.00 49 7 0.00 0.00 0.00 -0.01 -0.02 0.02 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 7 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 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 59 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.02 -0.05 0.05 0.00 0.00 0.00 62 6 0.00 0.01 -0.01 0.03 0.07 -0.08 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.02 0.04 -0.03 0.00 0.00 0.00 64 6 0.00 0.00 0.00 -0.02 -0.03 0.03 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.02 -0.05 0.04 0.00 0.00 0.00 66 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.02 -0.13 0.00 0.00 0.01 0.00 0.00 0.01 76 1 -0.03 0.10 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 77 1 0.05 0.06 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 78 1 0.02 -0.08 0.09 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.41 0.20 0.65 -0.01 -0.01 -0.02 0.00 0.00 0.00 80 1 0.04 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 0.05 0.00 0.06 0.00 0.00 0.00 -0.01 -0.01 0.00 82 1 0.08 -0.08 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 83 1 -0.01 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 84 1 -0.01 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.11 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.01 -0.02 0.00 0.00 0.00 -0.05 0.08 -0.04 88 1 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.27 0.58 -0.28 89 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.16 0.33 -0.15 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.12 -0.24 0.11 91 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.18 -0.36 0.17 92 1 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.01 0.00 93 1 0.04 -0.06 0.26 -0.01 0.01 -0.04 0.00 0.00 -0.01 94 1 -0.03 0.04 -0.19 0.02 0.00 0.03 0.01 0.01 0.01 95 1 -0.04 0.03 -0.22 0.00 -0.01 0.04 0.00 0.00 0.01 96 1 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 97 1 0.01 0.01 -0.03 0.00 0.00 0.01 0.03 0.01 -0.06 98 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 99 1 0.00 0.00 0.01 0.07 0.01 -0.12 0.00 0.00 0.02 100 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.04 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 102 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 103 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.04 104 1 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 105 1 -0.01 -0.03 0.03 -0.15 -0.44 0.42 0.00 0.00 0.00 106 1 -0.01 -0.02 0.02 -0.06 -0.23 0.22 0.00 0.00 0.00 107 1 0.00 0.01 -0.01 0.05 0.18 -0.17 0.00 0.00 0.00 108 1 0.01 0.02 -0.02 0.10 0.27 -0.28 0.00 0.00 0.00 109 1 0.01 0.02 -0.02 0.11 0.34 -0.32 0.00 0.00 0.00 110 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 111 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 154 155 156 A A A Frequencies -- 882.8574 899.2140 907.1330 Red. masses -- 1.4255 2.0343 2.2848 Frc consts -- 0.6546 0.9692 1.1077 IR Inten -- 1.8292 22.6008 40.7903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 10 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.01 0.04 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.03 14 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.04 0.02 0.06 15 6 0.00 0.00 0.00 0.03 0.02 0.06 -0.07 -0.05 -0.12 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 0.02 0.00 0.00 -0.03 -0.01 -0.01 27 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.02 28 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 -0.03 29 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 0.01 0.02 30 6 0.00 0.00 0.00 0.03 0.00 -0.02 -0.07 0.00 0.06 31 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.05 32 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.07 0.04 0.02 33 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.07 34 6 0.00 0.00 0.00 0.01 -0.11 -0.01 0.00 -0.05 -0.01 35 6 0.00 0.00 0.00 -0.07 0.02 -0.01 -0.05 0.02 0.01 36 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.02 0.00 37 6 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.02 -0.01 0.00 38 6 0.00 0.00 0.00 -0.08 0.05 0.02 -0.04 0.02 0.01 39 6 0.00 0.00 0.00 0.09 0.05 0.01 0.05 0.03 0.00 40 7 0.00 0.00 0.00 0.09 0.04 0.00 0.05 0.02 0.00 41 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 0.00 42 7 0.00 0.00 0.00 0.01 -0.07 0.00 0.00 -0.05 0.00 43 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 44 6 0.00 0.00 0.00 0.07 0.01 -0.09 0.02 0.01 -0.01 45 6 0.00 0.00 0.00 -0.02 -0.02 0.05 -0.02 0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 48 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.02 -0.01 49 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 51 7 -0.01 0.01 -0.02 0.01 0.00 0.01 0.01 0.00 0.00 52 6 0.00 0.00 0.08 0.00 0.00 0.00 0.01 0.00 0.00 53 6 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.01 0.00 54 7 0.00 -0.02 0.01 0.00 0.01 0.01 0.01 -0.03 -0.01 55 6 0.01 0.02 -0.09 -0.01 -0.01 -0.01 0.02 0.01 0.00 56 6 -0.01 -0.02 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 57 6 -0.01 0.00 0.08 0.01 -0.01 0.00 -0.02 0.01 0.00 58 6 0.03 0.00 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.02 0.01 0.01 0.05 0.02 0.03 60 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 61 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 62 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.03 63 6 0.00 0.00 0.00 0.02 0.00 0.01 0.05 0.01 0.03 64 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.05 0.03 0.02 65 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 66 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 0.01 67 13 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 68 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.01 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 -0.01 -0.04 0.01 75 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 -0.02 76 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 0.01 77 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.04 -0.01 78 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 79 1 0.00 0.00 0.00 0.04 0.01 0.05 -0.08 -0.03 -0.11 80 1 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.09 0.05 0.13 81 1 0.00 0.00 0.01 -0.18 -0.12 -0.30 0.40 0.27 0.69 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 0.01 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 87 1 0.00 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.03 -0.01 88 1 0.02 -0.04 0.02 -0.04 0.05 -0.01 0.02 0.02 -0.02 89 1 0.01 -0.02 0.01 0.00 0.03 -0.05 -0.04 0.03 0.09 90 1 -0.01 0.02 -0.01 0.00 0.00 0.03 0.01 -0.03 -0.05 91 1 -0.01 0.03 -0.01 0.01 -0.06 -0.01 0.04 0.05 0.08 92 1 0.00 0.00 0.00 -0.04 -0.10 -0.06 -0.02 -0.06 0.00 93 1 0.00 0.00 0.00 -0.01 0.08 0.12 -0.02 0.06 0.00 94 1 0.00 0.00 0.00 -0.15 -0.06 0.00 -0.08 -0.05 0.00 95 1 0.00 0.00 0.00 0.06 0.08 -0.11 0.05 0.05 0.01 96 1 0.00 0.01 0.00 0.10 0.08 0.02 0.06 0.05 0.01 97 1 0.01 0.00 -0.03 -0.28 -0.14 0.59 -0.04 -0.02 0.12 98 1 0.00 0.01 -0.01 -0.03 -0.01 0.06 -0.03 0.02 -0.02 99 1 0.00 0.00 0.00 0.03 0.01 -0.10 0.00 -0.01 0.03 100 1 0.03 -0.05 0.51 0.00 -0.03 0.02 0.00 0.04 -0.01 101 1 0.03 -0.09 0.41 0.00 0.01 0.01 0.00 -0.01 -0.01 102 1 -0.07 0.09 -0.43 0.00 0.00 -0.03 -0.01 0.02 0.03 103 1 -0.10 0.07 -0.53 -0.01 0.00 -0.01 -0.01 0.01 0.00 104 1 0.00 0.00 0.00 0.03 0.00 0.01 0.08 0.00 0.04 105 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.06 -0.01 -0.04 106 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.06 -0.01 0.01 107 1 0.00 0.00 0.00 -0.03 0.01 0.00 -0.06 0.02 0.01 108 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.03 109 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.02 110 1 0.01 0.01 0.01 -0.34 -0.22 -0.13 -0.07 -0.04 -0.05 111 1 0.00 0.00 0.00 0.05 -0.03 0.02 -0.02 -0.04 0.00 112 1 0.00 0.08 0.01 0.00 0.00 0.00 0.00 0.01 0.00 113 1 0.07 -0.07 0.08 0.00 0.00 0.00 0.01 -0.01 0.02 157 158 159 A A A Frequencies -- 908.9629 909.5625 910.4444 Red. masses -- 5.5667 4.0022 5.3625 Frc consts -- 2.7098 1.9508 2.6189 IR Inten -- 4.5824 4.4753 4.5850 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.05 0.03 0.04 -0.02 -0.12 -0.18 0.11 2 6 -0.07 0.02 0.02 -0.04 0.01 0.01 0.18 -0.04 -0.05 3 6 -0.01 -0.03 0.01 -0.01 -0.01 0.01 0.05 0.06 -0.03 4 6 -0.02 0.03 0.00 -0.01 0.02 0.00 0.03 -0.07 0.01 5 6 -0.09 0.01 0.03 -0.04 0.00 0.01 0.17 0.00 -0.06 6 6 0.05 -0.09 0.02 0.02 -0.05 0.01 -0.11 0.21 -0.04 7 7 0.05 -0.09 0.02 0.01 -0.04 0.01 -0.06 0.16 -0.05 8 6 0.00 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 9 7 0.03 0.06 -0.03 0.02 0.03 -0.02 -0.10 -0.16 0.09 10 6 0.00 0.03 -0.02 -0.01 0.00 -0.01 -0.02 -0.02 -0.03 11 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.04 0.01 12 6 0.00 -0.02 -0.02 0.01 0.00 0.00 -0.04 0.02 0.00 13 6 0.00 -0.01 -0.04 0.01 0.01 0.02 -0.01 0.01 0.01 14 6 0.01 0.01 0.01 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 15 6 0.01 0.01 -0.01 0.03 0.02 0.05 0.02 0.00 0.06 16 7 -0.02 -0.01 0.01 0.00 0.00 0.00 0.03 0.01 -0.01 17 6 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 18 7 0.16 -0.07 -0.13 -0.03 0.01 0.03 0.09 -0.03 -0.09 19 6 0.04 -0.07 0.02 -0.01 0.01 0.00 0.03 -0.03 -0.01 20 6 -0.06 0.03 0.06 0.01 0.00 -0.01 -0.02 -0.01 0.04 21 7 -0.12 0.15 -0.03 0.02 -0.02 0.00 -0.04 0.03 0.02 22 6 -0.06 -0.08 0.18 0.01 0.01 -0.03 -0.02 -0.02 0.06 23 6 -0.13 0.21 -0.06 0.02 -0.04 0.01 -0.06 0.09 -0.02 24 6 0.19 -0.09 -0.16 -0.03 0.01 0.03 0.07 -0.03 -0.06 25 6 -0.03 -0.11 0.17 0.01 0.02 -0.03 -0.02 -0.05 0.08 26 6 -0.02 0.00 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 27 6 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 28 6 0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 29 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 30 6 -0.04 0.00 0.04 0.03 0.00 -0.03 0.05 0.00 -0.05 31 6 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 0.02 0.04 32 6 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.04 -0.03 -0.01 33 8 0.00 -0.02 -0.03 0.00 0.01 0.03 0.00 0.02 0.04 34 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.01 35 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 36 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 38 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 39 6 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 40 7 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 41 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 42 7 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 43 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 0.00 44 6 0.00 0.00 0.01 0.00 0.02 0.05 -0.01 0.00 0.03 45 6 -0.01 0.01 0.00 -0.04 0.06 -0.04 -0.01 0.02 -0.02 46 6 -0.01 0.01 0.00 -0.06 0.06 0.01 -0.01 0.02 0.01 47 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 -0.01 0.00 0.00 48 6 0.00 -0.01 -0.01 0.02 -0.06 -0.05 0.01 -0.01 -0.02 49 7 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 -0.01 -0.01 50 6 0.00 0.00 0.01 -0.02 0.00 0.04 -0.01 0.00 0.01 51 7 0.00 0.00 0.00 0.04 -0.01 -0.01 0.02 -0.01 0.00 52 6 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 53 6 0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.01 0.00 54 7 0.01 -0.02 0.00 0.02 -0.07 -0.02 0.00 -0.01 -0.01 55 6 0.01 0.01 0.00 0.03 0.03 0.01 0.00 0.01 0.00 56 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 57 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.01 0.00 59 6 0.02 0.01 0.02 0.15 0.07 0.10 0.04 0.02 0.03 60 6 0.01 0.00 0.00 0.07 -0.03 0.01 0.02 -0.01 0.00 61 6 -0.01 0.00 -0.01 -0.05 -0.03 -0.05 -0.01 -0.01 -0.01 62 6 0.00 -0.02 -0.02 -0.01 -0.11 -0.10 0.00 -0.03 -0.03 63 6 0.03 0.00 0.01 0.18 0.02 0.08 0.04 0.01 0.02 64 6 -0.02 0.02 0.01 -0.15 0.11 0.06 -0.04 0.03 0.01 65 6 -0.01 -0.01 -0.02 -0.05 -0.09 -0.11 -0.01 -0.02 -0.03 66 8 -0.01 0.01 0.01 -0.06 0.06 0.04 -0.02 0.01 0.01 67 13 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 68 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.02 0.11 -0.04 0.01 0.05 -0.02 -0.06 -0.22 0.09 75 1 -0.08 -0.07 0.03 -0.04 -0.04 0.02 0.19 0.19 -0.10 76 1 -0.09 0.11 -0.02 -0.04 0.04 -0.01 0.18 -0.19 0.03 77 1 0.03 -0.09 0.05 0.01 -0.05 0.02 -0.05 0.23 -0.11 78 1 0.01 -0.17 0.02 0.00 -0.06 0.01 -0.02 0.27 -0.07 79 1 -0.09 -0.02 -0.15 0.06 0.01 0.09 -0.07 0.05 -0.08 80 1 0.12 0.05 0.12 -0.07 -0.04 -0.10 0.01 0.01 0.01 81 1 0.00 0.00 -0.03 -0.16 -0.10 -0.30 -0.18 -0.15 -0.25 82 1 -0.17 0.28 0.06 0.02 -0.03 -0.01 -0.03 0.03 0.01 83 1 0.12 -0.24 0.13 -0.02 0.03 -0.02 0.02 -0.06 0.04 84 1 -0.19 0.19 0.00 0.03 -0.03 0.00 -0.08 0.08 0.02 85 1 0.19 -0.16 -0.11 -0.03 0.03 0.02 0.07 -0.05 -0.05 86 1 -0.18 0.08 0.23 0.03 -0.02 -0.04 -0.10 0.04 0.11 87 1 -0.01 -0.01 0.00 0.01 0.02 0.00 0.02 0.01 0.00 88 1 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.02 89 1 -0.02 0.02 0.05 0.02 -0.02 -0.04 0.03 -0.03 -0.07 90 1 0.01 -0.01 -0.04 0.00 0.01 0.02 -0.02 0.01 0.05 91 1 0.02 0.03 0.03 -0.02 -0.02 -0.04 -0.03 -0.03 -0.05 92 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.02 0.00 93 1 0.00 0.01 0.01 0.01 -0.03 0.00 0.01 -0.03 0.00 94 1 -0.01 0.00 -0.01 0.02 0.02 -0.01 0.04 0.01 0.03 95 1 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.02 -0.02 -0.01 96 1 0.01 0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 97 1 0.02 0.00 -0.02 0.15 0.06 -0.23 0.07 0.03 -0.14 98 1 0.00 0.02 -0.03 -0.02 0.11 -0.16 0.00 0.03 -0.05 99 1 -0.01 -0.01 0.04 -0.10 -0.04 0.26 -0.03 -0.01 0.08 100 1 0.00 0.02 -0.01 0.00 0.08 -0.01 0.00 0.01 0.00 101 1 0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 102 1 -0.01 0.01 0.02 0.00 0.04 0.04 0.00 0.01 -0.01 103 1 0.00 0.00 0.00 -0.05 0.03 0.01 -0.02 0.01 0.01 104 1 0.04 0.00 0.02 0.28 0.00 0.14 0.07 0.00 0.04 105 1 -0.03 0.00 -0.02 -0.21 -0.02 -0.14 -0.05 -0.01 -0.03 106 1 0.03 -0.01 0.00 0.20 -0.04 0.03 0.05 -0.01 0.01 107 1 -0.03 0.01 0.00 -0.20 0.06 0.03 -0.05 0.01 0.01 108 1 0.01 -0.02 -0.02 0.07 -0.12 -0.11 0.02 -0.03 -0.03 109 1 -0.01 0.01 0.01 -0.08 0.06 0.06 -0.02 0.01 0.01 110 1 0.00 0.00 -0.01 0.16 0.11 0.06 0.08 0.05 0.03 111 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 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 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 914.4133 918.6394 919.2719 Red. masses -- 5.0256 5.1498 2.6011 Frc consts -- 2.4758 2.5606 1.2951 IR Inten -- 5.5345 15.2630 25.9400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.06 0.02 0.01 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.05 0.04 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 6 6 0.01 -0.02 0.01 0.02 -0.06 0.02 0.00 0.00 0.00 7 7 -0.01 0.00 0.00 -0.08 0.03 0.02 0.00 0.00 0.00 8 6 -0.01 -0.01 0.00 -0.02 -0.08 0.01 0.00 0.00 0.00 9 7 0.02 0.02 -0.01 0.13 0.08 -0.07 0.00 0.00 0.00 10 6 0.01 -0.01 0.02 0.00 -0.11 0.08 0.00 0.00 0.01 11 6 0.02 0.00 0.00 0.08 0.02 -0.04 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 -0.09 0.08 0.03 0.00 0.00 0.00 13 6 -0.02 0.01 0.00 -0.11 0.06 0.00 -0.01 0.00 0.00 14 6 0.01 0.01 0.03 -0.01 0.01 0.09 0.01 0.00 0.01 15 6 -0.03 -0.03 -0.03 -0.06 -0.13 -0.03 -0.01 -0.01 -0.02 16 7 0.01 0.00 -0.02 0.10 0.03 -0.09 0.00 0.00 0.00 17 6 0.00 0.01 0.01 -0.05 0.06 0.04 0.00 0.00 0.00 18 7 0.01 0.00 -0.02 0.07 0.00 -0.11 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 0.04 0.00 -0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.00 -0.04 0.04 0.00 0.00 0.00 21 7 0.00 0.00 0.01 0.01 -0.06 0.06 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 23 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.01 -0.01 0.04 0.00 0.00 0.00 26 6 0.01 0.00 -0.02 0.08 0.02 -0.09 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.02 -0.03 -0.06 0.00 0.00 0.00 28 6 -0.01 0.00 0.00 -0.04 0.01 0.05 0.00 0.01 0.00 29 6 -0.01 -0.01 0.00 -0.07 -0.06 -0.04 0.00 0.00 0.00 30 6 0.01 0.00 -0.01 0.13 0.00 -0.13 0.00 0.00 0.01 31 6 0.00 0.01 0.02 0.00 0.08 0.15 0.00 0.00 0.00 32 6 -0.01 0.00 0.00 -0.12 -0.06 0.00 0.01 0.01 0.00 33 8 0.00 0.00 0.00 -0.01 0.05 0.11 0.00 -0.01 -0.01 34 6 0.00 0.04 0.00 0.00 -0.02 -0.01 0.00 0.11 0.01 35 6 0.04 -0.02 0.00 -0.02 0.01 0.01 0.10 -0.05 -0.01 36 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 37 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.03 0.04 0.00 38 6 0.03 -0.02 0.00 -0.01 0.01 0.01 0.06 -0.05 -0.01 39 6 -0.04 -0.02 -0.01 0.02 0.01 -0.01 -0.11 -0.07 -0.01 40 7 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.07 -0.05 0.01 41 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.03 42 7 0.01 0.04 0.01 0.00 -0.02 0.00 0.02 0.12 0.02 43 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 0.06 44 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.01 -0.12 45 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.06 46 6 0.02 0.01 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.02 47 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 48 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.04 0.03 -0.02 49 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 50 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.04 51 7 0.23 -0.08 -0.02 -0.04 0.01 0.00 -0.07 0.03 0.01 52 6 0.05 -0.08 0.01 -0.01 0.01 0.00 -0.03 0.02 0.00 53 6 -0.08 0.02 -0.03 0.01 -0.01 0.00 0.02 0.02 0.00 54 7 -0.08 0.16 0.05 0.02 -0.03 -0.01 0.02 0.01 0.01 55 6 -0.17 -0.06 -0.05 0.03 0.01 0.01 0.02 0.00 0.00 56 6 -0.01 0.25 0.04 0.00 -0.04 -0.01 0.00 -0.05 -0.01 57 6 0.22 -0.11 0.01 -0.04 0.02 0.00 -0.03 0.01 0.00 58 6 -0.18 -0.12 -0.01 0.03 0.02 0.00 0.05 0.02 0.00 59 6 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.03 0.02 60 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 61 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 62 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 63 6 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.02 64 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 65 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 66 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 67 13 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 69 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.01 -0.02 75 1 -0.02 -0.02 0.02 -0.07 -0.11 0.06 0.01 0.01 0.03 76 1 0.00 0.00 0.01 0.01 -0.07 0.02 0.01 0.00 0.02 77 1 0.00 -0.02 0.00 -0.02 -0.08 0.03 -0.01 -0.01 -0.02 78 1 0.00 0.02 0.00 -0.02 0.18 -0.04 0.00 0.01 0.00 79 1 -0.01 -0.01 -0.04 0.02 -0.01 -0.12 -0.01 0.00 -0.02 80 1 -0.01 0.02 0.02 0.01 0.13 0.18 0.01 0.01 0.02 81 1 0.13 0.08 0.23 0.24 0.08 0.46 0.06 0.03 0.11 82 1 0.01 -0.02 0.00 0.11 -0.16 -0.03 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.04 0.07 0.00 0.00 0.00 0.00 84 1 -0.01 0.01 0.00 -0.03 0.02 0.03 0.00 0.00 0.00 85 1 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 86 1 -0.01 0.01 0.01 -0.07 0.04 0.05 0.00 0.00 0.00 87 1 0.02 -0.01 -0.02 0.12 -0.04 -0.04 0.00 0.01 -0.01 88 1 -0.03 0.01 0.01 -0.13 -0.01 0.06 -0.01 0.02 0.00 89 1 0.00 0.01 -0.01 0.08 -0.07 -0.19 -0.02 0.03 0.00 90 1 -0.01 0.00 0.02 -0.06 0.02 0.19 0.00 0.00 0.00 91 1 0.00 -0.01 0.01 -0.08 -0.07 -0.10 0.02 -0.02 0.02 92 1 0.01 0.04 0.03 -0.01 -0.02 0.03 0.03 0.10 0.06 93 1 0.01 -0.05 -0.05 -0.01 0.03 -0.03 0.04 -0.15 -0.09 94 1 0.04 0.01 -0.02 -0.03 -0.01 -0.02 0.10 0.03 -0.04 95 1 -0.03 -0.04 0.04 0.02 0.01 0.04 -0.08 -0.12 0.05 96 1 -0.03 -0.04 -0.01 0.01 0.02 0.00 -0.08 -0.10 -0.02 97 1 -0.09 -0.02 0.22 0.01 0.01 -0.02 -0.36 -0.16 0.71 98 1 0.00 -0.03 0.13 0.00 0.01 -0.02 -0.04 -0.02 0.10 99 1 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.08 0.02 0.03 100 1 -0.06 -0.26 0.19 0.01 0.05 -0.03 0.01 0.00 -0.03 101 1 -0.11 0.24 0.07 0.02 -0.04 -0.01 0.03 -0.05 -0.01 102 1 0.13 -0.09 -0.40 -0.02 0.02 0.07 -0.02 0.00 0.05 103 1 -0.26 0.06 0.16 0.03 0.00 -0.03 0.07 -0.02 -0.05 104 1 0.02 -0.02 0.03 0.00 0.00 -0.01 0.06 -0.01 0.05 105 1 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.04 0.00 -0.03 106 1 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 107 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.02 108 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.03 109 1 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.00 0.03 110 1 0.02 0.00 0.02 0.00 0.01 -0.01 -0.12 -0.11 0.00 111 1 -0.01 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.04 -0.01 112 1 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 113 1 -0.02 0.01 -0.01 0.03 -0.03 0.03 0.01 -0.01 0.02 163 164 165 A A A Frequencies -- 930.1650 936.6490 939.6000 Red. masses -- 1.6085 1.3528 1.3494 Frc consts -- 0.8200 0.6993 0.7019 IR Inten -- 9.1765 1.3685 0.8464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.09 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.07 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.04 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 7 7 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.08 -0.04 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.01 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 7 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 -0.02 0.07 0.06 0.05 0.00 0.00 0.00 23 6 0.01 -0.01 0.01 -0.03 -0.02 -0.02 0.00 0.00 0.00 24 6 -0.01 0.01 0.01 -0.07 -0.06 -0.05 0.00 0.00 0.00 25 6 0.00 0.01 -0.01 0.06 0.05 0.04 0.00 0.00 0.00 26 6 -0.04 -0.02 -0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 -0.01 -0.03 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 0.01 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 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 39 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 7 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 7 0.00 0.01 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 -0.01 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 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 7 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 7 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 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.18 0.21 0.56 75 1 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.14 -0.17 -0.44 76 1 0.01 -0.02 0.01 0.00 0.00 0.00 -0.15 -0.20 -0.49 77 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.05 0.13 78 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 79 1 -0.03 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.46 0.25 0.70 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.17 -0.12 -0.29 0.00 0.00 0.00 0.01 0.00 0.01 82 1 0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 0.03 -0.01 -0.38 -0.32 -0.26 0.00 0.00 0.00 84 1 0.01 -0.01 0.00 0.13 0.12 0.09 0.00 0.00 0.00 85 1 -0.02 0.01 0.00 0.41 0.35 0.28 0.00 0.00 0.00 86 1 0.00 0.00 -0.01 -0.34 -0.28 -0.22 0.00 0.00 0.00 87 1 -0.05 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.04 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.02 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 93 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 94 1 0.01 0.01 0.02 0.00 0.00 0.00 0.02 -0.01 0.09 95 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 96 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 97 1 0.02 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 98 1 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 -0.01 0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.01 0.00 0.00 0.00 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 0.00 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 -0.07 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.03 -0.07 0.02 0.00 0.00 0.00 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 0.00 0.00 166 167 168 A A A Frequencies -- 943.6059 946.0917 946.8868 Red. masses -- 1.5003 1.7441 1.4275 Frc consts -- 0.7871 0.9198 0.7541 IR Inten -- 6.3136 13.1179 5.3711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 0.01 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 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 0.01 0.00 0.00 0.00 0.00 33 8 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 -0.01 0.01 -0.05 -0.01 0.01 -0.11 35 6 -0.01 0.00 0.00 0.01 -0.01 0.04 0.00 -0.01 0.08 36 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 37 6 0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.01 -0.01 -0.04 38 6 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.08 39 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 40 7 -0.02 0.00 0.00 0.04 -0.01 -0.01 -0.01 0.01 0.01 41 6 0.01 0.02 0.00 -0.02 -0.04 0.00 0.01 0.02 -0.01 42 7 0.02 -0.02 0.00 -0.03 0.04 0.01 0.01 -0.03 0.01 43 6 0.01 0.03 0.01 -0.03 -0.05 -0.01 0.01 0.02 0.00 44 6 -0.02 -0.01 -0.01 0.04 0.01 0.00 -0.01 -0.01 0.00 45 6 0.04 -0.03 -0.02 -0.05 0.04 0.03 0.02 -0.02 -0.01 46 6 0.00 -0.03 0.07 -0.01 0.04 -0.08 0.00 -0.02 0.04 47 6 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 48 6 0.02 0.02 -0.01 -0.02 -0.04 0.00 0.01 0.02 0.00 49 7 -0.04 -0.01 -0.04 0.06 0.03 0.03 -0.03 -0.01 -0.01 50 6 0.01 -0.01 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 51 7 -0.03 0.00 0.00 0.04 0.01 0.00 -0.02 0.00 0.00 52 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 53 6 0.00 0.02 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.00 54 7 0.00 0.04 0.01 -0.01 -0.05 -0.01 0.00 0.02 0.00 55 6 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 58 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 59 6 -0.01 0.00 0.05 0.01 -0.04 -0.03 0.00 0.01 0.01 60 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 61 6 -0.01 -0.02 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 62 6 0.01 0.03 -0.05 0.01 0.04 -0.02 0.00 -0.01 0.01 63 6 0.00 -0.02 0.03 -0.02 -0.02 0.01 0.01 0.01 0.00 64 6 -0.02 -0.05 0.05 -0.01 -0.04 0.03 0.00 0.01 -0.01 65 6 0.02 0.05 -0.08 0.02 0.07 -0.03 -0.01 -0.03 0.01 66 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 68 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.03 75 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 76 1 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 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 -0.02 -0.01 -0.03 0.03 0.01 0.05 0.00 -0.01 -0.01 81 1 0.01 0.01 0.03 -0.03 -0.02 -0.06 -0.02 -0.01 -0.03 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 -0.01 0.01 0.00 -0.01 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 91 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 92 1 0.00 0.00 -0.03 0.03 -0.06 0.32 0.08 -0.13 0.63 93 1 0.00 0.01 0.02 -0.03 0.01 -0.23 -0.06 0.10 -0.44 94 1 0.01 0.00 0.02 -0.05 0.03 -0.22 -0.08 0.09 -0.44 95 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 96 1 -0.03 -0.03 -0.01 0.05 0.05 0.01 -0.01 -0.01 0.00 97 1 -0.02 -0.01 0.00 0.00 0.01 0.07 -0.01 -0.01 -0.01 98 1 0.15 0.07 -0.38 -0.18 -0.08 0.42 0.09 0.04 -0.21 99 1 -0.02 0.03 0.08 0.01 -0.05 -0.09 0.00 0.02 0.04 100 1 0.00 -0.04 0.02 -0.01 0.06 -0.04 0.00 -0.03 0.02 101 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 102 1 0.00 -0.01 -0.03 0.00 0.01 0.05 0.00 -0.01 -0.02 103 1 0.02 -0.02 0.02 -0.04 0.03 -0.04 0.02 -0.01 0.02 104 1 0.09 0.16 -0.11 -0.05 0.02 -0.07 0.02 0.00 0.02 105 1 -0.09 -0.20 0.18 -0.02 -0.14 0.15 0.00 0.05 -0.05 106 1 0.05 0.13 -0.11 0.02 0.08 -0.10 -0.01 -0.03 0.04 107 1 0.11 0.32 -0.29 0.06 0.21 -0.23 -0.02 -0.07 0.08 108 1 -0.14 -0.44 0.40 -0.11 -0.30 0.33 0.04 0.10 -0.12 109 1 0.00 0.05 -0.01 0.01 -0.03 -0.02 -0.01 0.01 0.01 110 1 -0.11 -0.07 -0.07 0.20 0.11 0.14 -0.06 -0.04 -0.02 111 1 0.01 -0.04 0.01 -0.03 0.09 -0.02 0.01 0.00 0.00 112 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 113 1 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.01 169 170 171 A A A Frequencies -- 951.0061 953.0479 954.4040 Red. masses -- 1.3856 3.4267 1.3652 Frc consts -- 0.7383 1.8338 0.7327 IR Inten -- 1.3568 24.3001 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 7 0.02 -0.01 0.00 0.10 -0.03 -0.02 0.00 0.00 0.00 8 6 0.00 0.02 -0.01 0.00 0.07 -0.02 0.00 0.00 0.00 9 7 -0.02 0.00 0.01 -0.10 -0.02 0.04 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.01 0.07 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 0.07 -0.04 0.02 0.00 0.00 0.00 13 6 -0.01 0.00 -0.01 -0.05 -0.02 -0.11 0.00 0.00 0.00 14 6 0.00 0.00 0.02 0.02 0.03 0.12 0.00 0.00 0.00 15 6 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 0.00 0.00 16 7 -0.01 -0.02 0.01 -0.12 -0.06 0.01 0.00 0.00 0.00 17 6 0.01 -0.01 0.00 0.04 -0.06 -0.02 0.00 0.00 0.00 18 7 -0.01 0.00 0.01 -0.04 -0.02 0.09 0.00 0.00 0.00 19 6 0.00 0.00 0.01 -0.03 0.00 0.04 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 21 7 0.00 0.01 -0.01 0.01 0.05 -0.09 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 26 6 0.00 0.03 -0.02 0.12 0.05 -0.02 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.06 0.00 -0.04 0.00 0.00 0.00 28 6 -0.02 0.03 -0.01 -0.03 -0.02 0.02 0.00 0.00 0.00 29 6 0.01 -0.06 0.02 -0.10 -0.03 -0.03 0.00 0.00 0.00 30 6 0.00 0.03 -0.02 0.09 0.00 -0.06 0.00 0.00 0.00 31 6 -0.03 0.08 -0.02 0.02 0.02 0.10 0.00 0.00 0.00 32 6 0.03 -0.10 0.04 -0.11 -0.02 -0.04 0.00 0.00 0.00 33 8 0.00 0.00 0.01 0.01 0.02 0.04 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 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 7 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 7 0.00 0.00 0.00 0.00 -0.01 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 0.01 46 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 54 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.11 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.08 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.05 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 -0.01 0.01 0.01 0.00 0.00 0.00 75 1 0.00 0.01 -0.01 0.01 0.04 -0.03 0.00 0.00 0.00 76 1 0.00 0.01 -0.01 -0.02 0.06 -0.03 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 78 1 0.01 -0.03 0.00 0.06 -0.13 0.01 0.00 0.00 0.00 79 1 -0.01 -0.02 -0.01 -0.06 -0.05 -0.05 0.00 0.00 0.00 80 1 0.04 0.02 0.06 0.35 0.19 0.51 -0.01 0.00 -0.01 81 1 0.01 0.01 0.01 0.07 0.06 0.08 0.00 0.00 0.00 82 1 0.00 0.02 -0.01 -0.02 0.13 -0.03 0.00 0.00 0.00 83 1 0.01 -0.01 0.00 0.05 -0.05 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.01 0.00 -0.03 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 0.01 0.00 0.00 0.04 -0.03 -0.02 0.00 0.00 0.00 87 1 0.11 -0.14 0.05 0.18 0.07 -0.22 0.00 0.00 0.00 88 1 -0.14 0.24 -0.10 -0.10 -0.11 0.14 0.00 -0.01 0.00 89 1 0.08 -0.15 0.06 0.05 0.06 -0.09 0.00 0.00 0.00 90 1 0.21 -0.43 0.22 -0.07 0.21 0.01 -0.01 0.01 0.00 91 1 -0.30 0.58 -0.29 0.04 -0.30 0.05 0.01 -0.01 0.01 92 1 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 0.00 0.00 93 1 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 94 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 96 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 -0.02 98 1 -0.02 -0.01 0.06 0.01 0.01 -0.04 -0.05 -0.02 0.10 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 100 1 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -0.09 0.62 101 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.06 -0.45 102 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.07 -0.23 103 1 0.00 0.00 0.01 0.00 0.00 0.00 0.16 -0.11 0.50 104 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 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 108 1 0.00 -0.01 0.01 0.00 0.01 -0.01 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 -0.02 -0.01 -0.02 0.05 0.02 0.06 0.00 0.00 -0.02 111 1 0.00 -0.01 0.00 -0.02 0.04 -0.01 0.01 -0.02 0.00 112 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 113 1 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.03 -0.04 172 173 174 A A A Frequencies -- 958.2859 966.3439 979.0797 Red. masses -- 2.1253 1.2673 1.2472 Frc consts -- 1.1499 0.6973 0.7044 IR Inten -- 11.6351 211.9752 0.1307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 7 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 6 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 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 -0.05 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 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 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 31 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 32 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 34 6 0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 35 6 -0.02 0.01 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 36 6 -0.03 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 6 0.01 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.01 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 40 7 -0.06 0.03 0.01 0.03 -0.02 -0.01 0.00 0.00 0.00 41 6 0.02 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 42 7 0.04 -0.07 -0.01 -0.02 0.06 0.04 0.00 0.00 0.00 43 6 0.04 0.05 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 44 6 -0.07 -0.04 0.02 -0.01 -0.01 0.03 0.00 0.00 0.00 45 6 0.03 -0.06 0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 46 6 0.09 0.02 -0.12 0.00 0.02 -0.01 0.00 0.00 0.00 47 6 -0.03 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.04 0.05 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 49 7 -0.07 -0.04 -0.07 0.02 0.01 0.01 0.00 0.00 0.00 50 6 0.03 -0.02 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 51 7 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 52 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 53 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54 7 0.01 0.05 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 55 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 56 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.01 0.05 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 60 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 66 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 68 8 0.00 0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 72 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.01 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 -0.01 0.00 0.00 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 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 0.00 0.00 0.00 81 1 0.00 0.00 0.01 0.02 0.00 0.07 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 -0.28 -0.23 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.44 0.37 0.30 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.28 -0.23 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.15 0.12 87 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 88 1 0.01 -0.02 0.01 0.00 -0.01 0.01 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 -0.02 0.03 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 91 1 0.02 -0.04 0.02 0.01 -0.03 0.01 0.00 0.00 0.00 92 1 0.01 -0.02 0.01 0.00 0.01 0.06 0.00 0.00 0.00 93 1 0.00 0.06 0.00 0.00 -0.05 -0.04 0.00 0.00 0.00 94 1 0.01 0.03 -0.01 -0.03 -0.04 -0.02 0.00 0.00 0.00 95 1 0.00 0.03 0.00 -0.02 -0.03 -0.03 0.00 0.00 0.00 96 1 -0.07 -0.03 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 97 1 0.08 0.00 -0.27 0.11 0.04 -0.21 0.00 0.00 0.00 98 1 -0.22 -0.19 0.80 -0.02 0.00 0.07 0.00 0.00 0.00 99 1 0.05 0.07 0.04 -0.01 -0.02 -0.02 0.00 0.00 0.00 100 1 0.00 -0.03 -0.08 0.00 0.01 -0.03 0.00 0.00 0.00 101 1 0.01 -0.02 0.07 0.01 0.00 0.03 0.00 0.00 0.00 102 1 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 103 1 0.01 -0.01 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 104 1 0.11 -0.03 0.08 -0.03 -0.03 0.01 0.00 0.00 0.00 105 1 -0.06 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 106 1 0.03 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 107 1 0.01 0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 108 1 -0.02 -0.09 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 109 1 -0.02 0.00 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 110 1 -0.07 -0.03 -0.06 -0.51 -0.21 -0.56 0.00 0.00 0.00 111 1 0.01 -0.04 0.01 0.15 -0.48 0.10 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 113 1 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 981.0977 982.5020 986.3338 Red. masses -- 1.2500 1.2178 1.2719 Frc consts -- 0.7089 0.6926 0.7290 IR Inten -- 0.2937 2.1525 0.3846 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 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 6 0.02 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 8 0.00 0.00 0.00 0.00 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 0.00 0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 7 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 7 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 0.01 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 0.01 0.00 0.00 0.00 0.00 49 7 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 7 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54 7 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.05 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.08 -0.08 64 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.04 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 71 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 74 1 -0.13 -0.16 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.07 0.08 0.22 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.14 -0.18 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.18 0.22 0.57 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 0.01 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 0.01 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 93 1 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.03 -0.02 0.14 0.00 0.00 0.00 0.00 0.00 0.00 95 1 -0.01 0.02 -0.13 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 -0.01 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.02 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 -0.05 0.35 0.00 0.00 0.00 101 1 0.00 0.00 0.00 -0.06 0.08 -0.47 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.08 -0.12 0.54 0.00 0.00 0.00 103 1 0.00 0.00 0.00 -0.15 0.13 -0.52 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.32 -0.31 106 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.53 0.51 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.28 -0.28 108 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.11 0.11 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.01 0.00 0.01 -0.03 -0.01 -0.02 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 0.04 0.01 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.02 -0.03 0.03 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 994.8578 996.4687 1003.9405 Red. masses -- 1.2901 1.2658 1.6667 Frc consts -- 0.7523 0.7405 0.9897 IR Inten -- 0.5923 1.5416 7.9797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.01 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 7 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 6 0.00 0.00 0.00 -0.01 0.00 0.01 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 0.02 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 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 -0.01 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 0.00 0.00 29 6 -0.03 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.05 -0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.03 0.05 -0.02 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 8 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 0.01 -0.05 0.00 0.01 0.00 35 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 37 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 38 6 0.00 0.00 0.00 -0.01 0.02 -0.09 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 -0.02 0.10 0.00 0.00 0.00 40 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 42 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.03 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.01 49 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.06 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.13 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.04 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 0.01 0.03 0.06 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.05 0.07 0.15 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.03 -0.05 -0.12 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 -0.01 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 88 1 0.19 -0.40 0.19 0.00 0.00 -0.01 0.00 0.00 0.00 89 1 -0.30 0.64 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 90 1 0.15 -0.31 0.15 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.06 0.11 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.06 -0.06 0.34 -0.01 0.01 0.00 93 1 0.00 0.00 0.00 -0.01 0.04 -0.15 -0.01 -0.02 0.00 94 1 0.00 0.00 0.01 0.10 -0.09 0.58 -0.01 -0.02 0.00 95 1 0.00 0.00 -0.01 -0.10 0.12 -0.63 0.01 -0.01 0.00 96 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.01 0.00 97 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.07 0.03 -0.01 98 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.10 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.02 100 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 0.22 0.66 -0.63 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 106 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 -0.02 -0.05 0.05 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.14 -0.14 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.04 110 1 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.02 0.01 111 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 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 0.00 181 182 183 A A A Frequencies -- 1007.0637 1009.0149 1013.7352 Red. masses -- 4.8831 3.6580 4.8438 Frc consts -- 2.9178 2.1942 2.9328 IR Inten -- 25.8189 10.2563 47.4305 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.05 -0.03 0.03 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.05 0.02 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.06 -0.03 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.06 -0.06 0.00 0.00 0.00 0.00 7 7 -0.06 -0.01 0.02 0.21 0.01 -0.07 0.00 0.00 0.00 8 6 0.03 0.00 0.00 -0.04 0.08 -0.01 0.00 0.00 0.00 9 7 0.03 0.00 -0.01 -0.19 0.05 0.05 0.00 0.00 0.00 10 6 0.03 0.01 -0.03 0.00 -0.05 0.02 0.00 0.00 0.00 11 6 -0.03 -0.09 0.05 0.06 -0.10 0.00 -0.02 -0.01 0.01 12 6 0.07 -0.03 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 13 6 0.14 -0.10 -0.07 0.00 0.11 -0.03 0.00 0.02 -0.01 14 6 0.08 0.03 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 15 6 -0.06 0.17 -0.04 -0.05 -0.06 0.06 0.02 -0.01 0.00 16 7 -0.17 -0.07 0.05 0.08 0.01 -0.01 0.00 0.00 0.00 17 6 -0.05 0.08 -0.05 -0.02 0.05 0.00 0.00 0.00 0.00 18 7 0.03 0.12 -0.19 0.01 0.06 -0.09 0.00 0.00 0.00 19 6 0.01 0.03 -0.04 0.00 0.01 -0.02 0.00 0.00 0.00 20 6 0.00 -0.05 0.06 0.00 -0.02 0.03 0.00 0.00 0.00 21 7 -0.09 -0.09 0.25 -0.03 -0.04 0.09 0.00 0.00 0.00 22 6 -0.02 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 23 6 0.03 -0.08 0.05 0.02 -0.04 0.02 0.00 0.00 0.00 24 6 0.04 0.00 -0.05 0.02 0.00 -0.03 0.00 0.00 0.00 25 6 0.00 0.04 -0.05 0.00 0.02 -0.02 0.00 0.00 0.00 26 6 0.05 0.04 0.04 -0.08 0.08 -0.06 0.00 0.00 0.00 27 6 0.03 0.02 0.01 0.01 -0.05 0.01 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 -0.03 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 30 6 0.04 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 31 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 32 6 -0.05 -0.04 -0.02 0.01 0.04 0.00 0.00 0.00 0.00 33 8 0.01 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 0.03 0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 38 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 39 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 0.01 0.00 40 7 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 42 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 0.02 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.01 0.09 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.30 -0.07 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.07 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.32 -0.03 49 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.08 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 51 7 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.05 0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 54 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.08 -0.02 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.07 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 71 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 74 1 0.02 0.00 0.00 -0.10 -0.01 0.03 0.00 0.00 0.00 75 1 0.00 -0.03 0.01 -0.05 0.17 -0.05 0.00 -0.01 0.00 76 1 0.01 -0.03 0.03 0.01 0.19 -0.10 0.00 0.00 0.01 77 1 -0.03 0.00 0.00 0.13 -0.04 -0.02 0.00 0.00 0.00 78 1 -0.10 -0.09 0.08 0.22 0.02 -0.10 0.00 0.00 0.00 79 1 -0.01 -0.16 0.04 0.08 -0.21 -0.01 -0.02 0.00 0.02 80 1 0.39 -0.13 -0.09 -0.06 0.10 -0.08 0.00 0.02 -0.01 81 1 0.05 0.31 -0.08 -0.13 -0.15 0.10 0.02 -0.01 -0.02 82 1 -0.19 -0.11 0.27 -0.02 -0.06 0.07 0.00 0.00 0.00 83 1 -0.17 0.16 0.05 -0.08 0.07 0.03 0.00 0.00 0.00 84 1 -0.01 -0.09 0.13 0.00 -0.04 0.05 0.00 0.00 0.00 85 1 0.04 0.04 -0.10 0.02 0.02 -0.05 0.00 0.00 0.00 86 1 -0.13 0.16 -0.02 -0.06 0.08 -0.01 0.00 0.00 0.00 87 1 0.10 0.08 -0.15 0.22 -0.51 0.33 0.01 -0.01 0.00 88 1 -0.06 0.00 0.07 0.03 -0.02 -0.02 0.00 -0.01 0.00 89 1 0.06 0.05 0.02 -0.03 -0.02 -0.01 0.00 0.00 0.00 90 1 0.05 0.00 -0.02 -0.04 0.04 -0.02 0.00 0.00 0.00 91 1 -0.06 -0.02 -0.01 0.08 -0.11 0.07 0.00 0.00 0.00 92 1 0.01 -0.01 0.04 0.00 0.00 -0.02 -0.04 0.03 0.02 93 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.06 -0.07 -0.01 94 1 0.02 -0.01 0.10 -0.01 0.01 -0.05 -0.02 -0.08 0.00 95 1 -0.02 0.01 -0.08 0.01 -0.01 0.05 0.05 -0.01 -0.02 96 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.03 -0.02 97 1 0.01 0.00 -0.03 -0.01 0.00 0.01 0.21 0.05 -0.01 98 1 0.00 0.00 0.01 0.00 0.00 0.00 0.17 -0.41 0.00 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.45 0.18 100 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.11 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 0.01 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.07 104 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.16 0.22 -0.16 105 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.01 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 108 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.06 109 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.02 110 1 -0.05 -0.03 -0.03 0.03 0.01 0.03 0.07 0.06 -0.03 111 1 0.01 -0.01 0.01 -0.01 0.03 -0.01 0.01 -0.05 0.01 112 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 113 1 -0.01 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.01 184 185 186 A A A Frequencies -- 1014.7223 1019.6149 1021.2245 Red. masses -- 5.9672 1.7613 4.8012 Frc consts -- 3.6200 1.0788 2.9502 IR Inten -- 0.5127 2.3928 19.7261 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 7 7 -0.04 0.00 0.01 0.07 0.01 -0.02 0.00 0.00 0.00 8 6 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 9 7 0.04 -0.01 -0.01 -0.06 0.02 0.01 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.00 0.00 0.00 11 6 -0.32 -0.11 0.23 0.03 -0.02 -0.01 0.00 0.00 0.00 12 6 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 13 6 0.04 0.34 -0.14 0.00 0.01 -0.01 0.00 -0.01 0.00 14 6 -0.02 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.29 -0.22 -0.08 -0.02 -0.04 0.02 0.00 0.01 0.00 16 7 -0.02 -0.01 0.00 -0.01 0.07 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.01 -0.03 0.00 0.02 -0.02 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 21 7 -0.01 -0.01 0.03 -0.01 -0.01 0.02 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 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 26 6 0.01 -0.01 0.02 0.07 -0.15 0.07 0.00 0.01 0.00 27 6 0.00 0.01 0.00 -0.03 0.05 -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 0.01 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 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 38 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 40 7 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 -0.01 0.00 0.01 42 7 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 0.00 0.00 0.00 -0.02 0.01 -0.01 44 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.20 0.09 0.12 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 46 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.15 -0.12 -0.10 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.01 48 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.09 0.06 -0.04 49 7 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.03 0.02 50 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.10 -0.01 51 7 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.17 -0.12 -0.02 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.10 0.01 54 7 0.02 0.01 0.00 0.00 0.00 0.00 0.27 0.14 0.03 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 56 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.10 0.01 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 0.01 59 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.06 0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 64 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 68 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 72 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 74 1 0.02 -0.01 -0.01 -0.06 0.00 0.02 0.00 0.00 0.00 75 1 0.01 -0.05 0.02 -0.02 0.10 -0.03 0.00 0.00 0.00 76 1 0.00 -0.06 0.01 0.01 0.10 -0.05 0.00 0.00 0.00 77 1 -0.02 0.01 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 78 1 -0.05 -0.01 0.04 0.09 0.04 -0.05 0.00 0.00 0.00 79 1 -0.32 -0.08 0.25 0.02 -0.01 -0.01 0.00 0.00 0.00 80 1 0.05 0.33 -0.20 -0.01 0.02 0.01 0.00 -0.01 0.00 81 1 0.30 -0.22 -0.14 -0.04 -0.07 0.07 -0.01 0.01 -0.01 82 1 -0.05 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 83 1 -0.03 0.04 0.01 -0.03 0.03 0.01 0.00 0.00 0.00 84 1 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 85 1 0.01 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 86 1 -0.03 0.03 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 87 1 -0.04 0.08 -0.04 -0.42 0.72 -0.38 0.01 -0.03 0.02 88 1 0.00 0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 0.00 89 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 90 1 0.01 -0.01 -0.01 0.01 -0.05 0.02 0.00 0.00 0.00 91 1 -0.01 0.02 0.00 -0.07 0.15 -0.08 0.01 0.00 0.00 92 1 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 93 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 94 1 -0.04 -0.02 -0.12 0.00 0.00 0.00 0.01 0.01 0.00 95 1 0.02 -0.02 0.08 0.00 0.00 0.00 0.01 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 97 1 -0.02 0.00 0.01 0.01 0.00 -0.01 0.21 0.23 0.08 98 1 -0.02 0.03 0.00 0.00 0.00 0.00 -0.34 -0.07 -0.07 99 1 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.17 0.01 -0.02 100 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.13 -0.26 -0.02 101 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.13 0.11 -0.01 102 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.07 -0.07 0.05 103 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.18 -0.16 104 1 -0.01 -0.03 0.02 0.00 0.00 0.00 0.04 0.14 -0.17 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 107 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 108 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 110 1 -0.03 -0.01 -0.04 0.00 0.00 0.00 0.21 0.22 -0.15 111 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.05 -0.24 0.04 112 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 113 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 187 188 189 A A A Frequencies -- 1027.9868 1035.9502 1038.3416 Red. masses -- 3.2175 2.1194 2.2249 Frc consts -- 2.0033 1.3401 1.4133 IR Inten -- 4.1306 7.9535 8.2143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.05 0.04 -0.11 -0.09 0.07 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.07 -0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.04 0.03 -0.02 0.07 0.06 -0.04 6 6 0.00 0.00 0.00 0.06 -0.06 0.00 0.10 -0.10 0.00 7 7 0.00 0.00 0.00 -0.02 0.00 0.01 -0.07 -0.01 0.03 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 0.01 9 7 0.00 0.00 0.00 0.02 0.00 0.00 0.07 -0.02 -0.01 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 11 6 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.02 0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 13 6 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.01 -0.02 0.01 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.03 0.01 -0.02 16 7 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.02 0.01 18 7 0.00 0.00 0.00 0.01 0.03 -0.04 0.00 -0.03 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 21 7 0.00 0.00 0.00 -0.02 -0.01 0.05 0.02 0.02 -0.05 22 6 0.00 0.00 0.00 0.06 -0.01 -0.08 -0.04 0.01 0.04 23 6 0.00 0.00 0.00 -0.05 0.12 -0.08 0.03 -0.06 0.04 24 6 0.00 0.00 0.00 -0.10 0.02 0.12 0.05 -0.01 -0.07 25 6 0.00 0.00 0.00 0.04 -0.08 0.04 -0.02 0.04 -0.02 26 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 -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 0.00 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.05 -0.13 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.08 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.06 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.02 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.14 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 7 -0.14 0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.05 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 7 0.15 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.10 -0.06 0.04 0.00 0.00 0.00 0.00 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 0.00 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 0.00 0.00 0.00 48 6 -0.11 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 7 0.05 0.04 0.02 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 7 0.05 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 7 -0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.15 0.00 0.05 -0.25 0.00 0.08 75 1 0.00 0.00 0.00 -0.04 0.27 -0.09 -0.06 0.47 -0.15 76 1 -0.01 -0.01 -0.02 0.04 0.27 -0.13 0.07 0.46 -0.22 77 1 0.00 0.00 0.01 0.14 -0.04 -0.02 0.23 -0.05 -0.04 78 1 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.09 -0.05 0.05 79 1 -0.01 0.00 0.01 -0.01 -0.03 0.02 -0.03 0.08 0.01 80 1 0.00 0.00 -0.01 0.08 -0.02 -0.04 -0.02 -0.02 0.02 81 1 0.02 0.00 0.02 0.03 0.06 -0.03 0.05 0.05 -0.05 82 1 0.00 0.00 0.00 -0.06 -0.01 0.06 0.04 0.01 -0.06 83 1 0.00 0.00 0.00 0.38 -0.32 -0.17 -0.22 0.18 0.10 84 1 0.00 0.00 0.00 0.02 0.14 -0.20 -0.01 -0.07 0.11 85 1 0.00 0.00 0.00 -0.08 -0.10 0.24 0.04 0.05 -0.13 86 1 0.00 0.00 0.00 0.33 -0.37 -0.03 -0.19 0.21 0.02 87 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.05 -0.07 0.03 88 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 92 1 0.19 -0.14 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.27 0.35 0.03 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.13 0.40 0.02 0.00 0.01 0.01 0.00 0.01 0.01 95 1 -0.23 0.09 0.08 0.00 0.00 0.00 0.00 -0.01 0.01 96 1 -0.15 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.11 -0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 98 1 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 99 1 -0.22 -0.07 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 100 1 -0.04 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 101 1 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.01 0.20 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 107 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.03 0.03 -0.01 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 0.05 0.11 -0.17 -0.01 0.00 0.00 0.00 0.00 -0.01 111 1 0.05 -0.20 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 112 1 0.00 -0.01 0.00 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 0.00 190 191 192 A A A Frequencies -- 1044.5979 1048.5182 1057.6398 Red. masses -- 2.4960 2.2815 2.1275 Frc consts -- 1.6047 1.4779 1.4022 IR Inten -- 7.8817 12.2891 3.5253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 -0.01 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 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.05 0.14 0.03 0.01 -0.04 -0.01 0.00 -0.01 0.00 35 6 -0.10 -0.04 0.00 0.02 0.01 0.00 0.00 0.00 0.00 36 6 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 38 6 0.02 -0.10 -0.02 -0.01 0.03 0.01 0.00 0.00 0.00 39 6 0.15 0.04 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 40 7 -0.09 0.07 0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 41 6 0.04 0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 42 7 0.11 -0.04 -0.02 -0.05 0.02 0.01 -0.01 0.01 0.00 43 6 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 0.01 0.00 44 6 0.06 -0.03 0.02 0.00 0.04 0.01 -0.01 0.00 0.00 45 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 46 6 -0.01 0.03 0.00 -0.03 -0.01 -0.02 0.01 -0.01 0.00 47 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 48 6 -0.07 -0.02 -0.03 0.02 -0.01 0.01 0.01 0.01 0.00 49 7 0.03 0.02 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 50 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.01 0.00 0.00 51 7 0.01 0.02 0.00 -0.05 -0.04 -0.01 0.00 0.00 0.00 52 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 53 6 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 54 7 -0.01 -0.01 0.00 0.08 0.02 0.00 -0.01 0.00 0.00 55 6 -0.04 0.01 0.00 -0.12 0.02 0.01 0.01 0.00 0.00 56 6 -0.02 -0.06 -0.01 -0.04 -0.15 -0.01 0.00 0.01 0.00 57 6 0.06 -0.01 0.00 0.18 -0.03 -0.02 -0.01 0.00 0.00 58 6 0.01 0.04 0.00 0.01 0.10 0.01 0.00 0.00 0.00 59 6 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 60 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 -0.02 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.03 62 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 -0.10 -0.08 63 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.13 -0.05 -0.10 64 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.09 0.14 0.11 65 6 0.01 0.01 0.01 0.00 0.00 0.00 0.07 0.02 0.05 66 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 71 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 73 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.01 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 -0.02 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 0.01 -0.01 -0.02 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 92 1 -0.21 0.14 0.06 0.06 -0.04 -0.01 0.01 -0.01 0.00 93 1 -0.30 -0.40 -0.03 0.08 0.11 0.01 0.01 0.02 0.00 94 1 -0.14 -0.44 -0.04 0.04 0.12 0.01 0.00 0.01 0.00 95 1 0.24 -0.10 -0.08 -0.06 0.02 0.02 -0.01 0.00 0.00 96 1 -0.10 0.10 0.02 0.04 -0.07 -0.01 0.01 -0.02 -0.01 97 1 0.05 -0.07 0.03 0.01 0.09 -0.01 0.01 0.00 -0.04 98 1 -0.07 0.05 -0.02 -0.10 0.01 -0.01 0.05 -0.03 0.01 99 1 -0.17 -0.10 -0.07 0.03 0.00 0.01 0.04 0.04 0.02 100 1 -0.14 0.17 0.03 -0.39 0.45 0.09 0.02 -0.02 0.00 101 1 -0.08 -0.07 -0.01 -0.20 -0.17 -0.02 0.00 0.01 0.00 102 1 0.10 0.07 -0.02 0.30 0.18 -0.05 -0.02 -0.01 0.00 103 1 -0.05 0.16 0.08 -0.16 0.44 0.18 0.01 -0.02 -0.01 104 1 -0.02 0.07 -0.08 0.00 -0.03 0.02 -0.03 0.00 0.00 105 1 0.06 -0.03 -0.01 0.01 -0.01 0.00 0.57 -0.26 -0.06 106 1 -0.01 -0.03 -0.03 0.00 0.00 0.00 -0.09 -0.17 -0.20 107 1 -0.01 0.02 0.02 0.00 0.01 0.01 0.06 0.26 0.29 108 1 0.05 0.01 0.01 0.01 0.00 0.00 0.47 -0.09 0.07 109 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.04 -0.03 110 1 0.08 0.11 -0.10 -0.03 -0.04 0.02 -0.08 -0.08 0.05 111 1 0.04 -0.14 0.03 -0.01 0.04 -0.01 -0.02 0.08 -0.02 112 1 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 113 1 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 1058.3192 1064.9851 1079.4813 Red. masses -- 2.1268 8.7405 1.2384 Frc consts -- 1.4035 5.8408 0.8502 IR Inten -- 7.1289 113.3481 168.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.01 0.00 0.00 -0.01 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 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.01 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 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 -0.01 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 6 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 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.04 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 29 6 0.07 0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.15 0.04 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 31 6 -0.10 -0.11 -0.14 -0.01 -0.01 -0.01 0.00 0.00 0.00 32 6 -0.07 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 34 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 35 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 7 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 0.02 0.02 0.01 -0.03 -0.02 -0.01 42 7 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.05 0.00 0.04 -0.04 0.01 -0.04 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 -0.04 0.00 -0.02 0.01 0.00 0.01 47 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 48 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.05 -0.01 0.02 49 7 0.00 0.00 0.00 0.03 0.01 0.02 -0.02 -0.01 -0.01 50 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 51 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.01 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 7 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 55 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 0.00 63 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 0.00 0.00 64 6 0.00 0.01 0.00 0.01 -0.02 -0.02 0.00 0.01 0.01 65 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 68 8 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.03 0.02 0.02 69 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 70 8 0.00 0.00 -0.01 -0.10 -0.05 0.46 -0.01 -0.01 0.05 71 7 0.00 0.00 0.00 0.05 0.03 -0.25 0.01 0.00 -0.02 72 8 0.00 0.00 0.00 0.23 -0.20 -0.16 0.01 -0.01 -0.01 73 8 0.00 0.00 0.00 -0.21 0.23 -0.03 -0.02 0.03 -0.02 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 -0.01 0.00 0.00 0.00 -0.01 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 0.01 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 79 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 80 1 -0.03 0.02 0.02 0.02 0.01 0.03 0.00 -0.01 -0.01 81 1 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 -0.02 82 1 0.02 0.00 -0.02 -0.01 -0.01 0.00 -0.01 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 87 1 0.03 -0.02 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 88 1 -0.14 0.21 0.59 -0.01 0.01 0.03 -0.01 0.00 0.01 89 1 0.25 0.14 0.04 0.02 0.01 0.00 0.00 0.00 0.00 90 1 -0.35 -0.21 -0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 91 1 -0.22 0.08 0.41 -0.01 0.00 0.02 0.00 0.00 0.01 92 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 93 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.03 0.00 94 1 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.03 0.06 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 -0.01 -0.04 -0.01 0.01 0.06 0.01 97 1 0.00 0.00 -0.01 0.15 0.00 -0.14 -0.18 0.07 0.21 98 1 0.00 0.00 0.00 -0.11 0.03 -0.02 0.02 0.01 -0.01 99 1 0.00 0.00 0.00 -0.11 -0.07 -0.04 0.12 0.05 0.04 100 1 0.00 0.00 0.00 0.08 -0.10 -0.01 -0.01 0.01 0.00 101 1 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 102 1 0.00 0.00 0.00 -0.06 -0.07 0.05 0.00 0.00 0.00 103 1 0.00 0.00 0.00 -0.05 0.02 -0.16 0.00 0.00 -0.02 104 1 0.00 0.00 0.00 0.00 0.02 -0.04 0.01 -0.03 0.04 105 1 0.02 -0.01 0.00 -0.11 0.05 0.01 0.03 -0.01 0.00 106 1 0.00 -0.01 -0.01 0.02 0.02 0.03 -0.01 0.00 0.00 107 1 0.00 0.01 0.01 -0.03 -0.05 -0.06 0.01 0.02 0.02 108 1 0.02 0.00 0.00 -0.09 0.03 -0.01 0.03 -0.01 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 110 1 0.01 0.00 0.01 -0.34 -0.32 0.06 0.51 0.50 -0.28 111 1 0.00 0.00 0.00 -0.07 0.25 -0.03 0.14 -0.50 0.10 112 1 0.00 0.00 0.00 -0.01 0.07 -0.01 0.00 -0.01 0.00 113 1 0.00 0.00 0.00 0.02 -0.03 0.04 0.00 0.00 -0.01 196 197 198 A A A Frequencies -- 1120.8688 1127.0856 1131.6869 Red. masses -- 1.6776 1.8827 1.8026 Frc consts -- 1.2418 1.4091 1.3602 IR Inten -- 6.9825 12.5740 5.5919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 4 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.04 0.02 -0.02 5 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 0.02 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 7 7 0.04 0.01 -0.02 0.00 0.00 0.00 0.05 0.03 -0.02 8 6 -0.05 -0.05 0.03 0.00 0.00 0.00 -0.06 -0.05 0.04 9 7 -0.02 0.00 0.01 0.00 0.00 0.00 -0.06 0.01 0.01 10 6 -0.02 -0.05 0.03 0.00 0.00 0.00 0.01 -0.09 0.03 11 6 -0.03 0.08 -0.02 0.00 0.00 0.00 -0.05 -0.01 0.03 12 6 0.07 -0.04 -0.02 0.00 0.00 0.00 -0.05 0.06 0.00 13 6 -0.05 -0.05 0.04 0.00 0.00 0.00 0.05 -0.04 -0.01 14 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.07 -0.01 -0.04 0.00 0.00 0.00 0.02 0.05 -0.03 16 7 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 17 6 0.06 -0.02 -0.07 0.00 0.00 0.00 -0.05 0.01 0.05 18 7 0.01 0.02 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.04 19 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.03 0.00 -0.04 20 6 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 21 7 -0.03 0.00 0.05 0.00 0.00 0.00 0.03 0.00 -0.04 22 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.04 23 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 25 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.03 0.04 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 8 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 -0.01 0.01 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 40 7 0.00 0.00 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 42 7 0.00 0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.05 -0.02 -0.04 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.07 0.09 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.06 -0.02 0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 49 7 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 -0.08 0.01 0.00 0.00 0.00 0.00 51 7 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.00 0.00 54 7 0.00 0.00 0.00 0.10 -0.02 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 73 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 74 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.10 -0.06 -0.01 75 1 -0.01 0.06 -0.02 0.00 0.00 0.00 -0.04 0.13 -0.03 76 1 -0.02 -0.06 0.03 0.00 0.00 0.00 -0.05 -0.19 0.09 77 1 0.07 0.02 -0.03 0.00 0.00 0.00 0.19 0.06 -0.08 78 1 0.14 0.26 -0.15 -0.01 -0.01 0.01 0.15 0.27 -0.14 79 1 -0.20 0.55 -0.03 0.00 0.00 0.00 -0.08 0.06 0.04 80 1 -0.34 0.03 0.24 -0.01 0.00 0.01 0.36 -0.13 -0.20 81 1 0.21 0.18 -0.20 -0.01 -0.01 0.01 0.24 0.37 -0.28 82 1 -0.28 0.13 0.20 -0.01 0.00 0.01 0.20 -0.12 -0.16 83 1 0.08 -0.06 -0.05 0.00 0.00 0.00 -0.16 0.13 0.09 84 1 -0.05 -0.02 0.10 0.00 0.00 0.00 0.11 0.03 -0.20 85 1 0.00 -0.03 0.04 0.00 0.00 0.00 -0.02 0.09 -0.09 86 1 -0.05 0.07 0.00 0.00 0.00 0.00 0.09 -0.12 0.01 87 1 0.03 -0.04 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 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 0.01 90 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 91 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 94 1 -0.01 -0.01 -0.01 -0.01 -0.07 -0.01 -0.01 -0.01 0.00 95 1 -0.01 0.01 0.00 -0.03 0.04 0.01 -0.01 0.01 0.00 96 1 0.00 0.00 0.00 -0.01 0.28 0.04 0.00 0.00 0.00 97 1 0.00 0.00 0.00 -0.05 -0.18 -0.03 0.00 -0.01 0.00 98 1 0.00 0.00 0.00 0.63 -0.26 0.15 0.02 -0.01 0.00 99 1 0.00 0.00 0.00 0.22 0.22 0.12 0.00 0.00 0.00 100 1 0.00 0.00 0.00 -0.17 0.18 0.04 -0.01 0.01 0.00 101 1 0.00 0.00 0.00 0.31 0.03 -0.02 0.01 0.00 0.00 102 1 0.00 0.00 0.00 0.07 0.12 0.02 0.00 0.00 0.00 103 1 0.00 0.00 0.00 -0.03 -0.09 -0.04 0.00 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 105 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 107 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 108 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 110 1 -0.01 -0.01 0.00 -0.05 -0.04 0.01 -0.01 -0.01 0.00 111 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.01 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 0.00 199 200 201 A A A Frequencies -- 1142.1566 1143.0940 1144.3332 Red. masses -- 1.4780 1.5737 1.5140 Frc consts -- 1.1360 1.2115 1.1681 IR Inten -- 2.5214 6.6413 2.7309 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 2 6 -0.06 0.04 0.01 0.01 0.00 0.00 -0.05 0.03 0.00 3 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 4 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 5 6 -0.06 -0.02 0.03 0.00 0.00 0.00 -0.05 -0.02 0.02 6 6 0.04 0.01 -0.02 0.00 0.00 0.00 0.03 0.01 -0.02 7 7 -0.02 0.02 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 8 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 9 7 0.00 -0.03 0.01 -0.01 0.01 0.00 0.01 -0.03 0.01 10 6 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.01 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.01 12 6 -0.02 0.01 0.01 -0.02 0.01 0.00 0.02 -0.02 0.00 13 6 0.01 0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 6 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.02 18 7 0.02 -0.02 -0.01 0.02 -0.02 0.00 -0.02 0.02 -0.01 19 6 -0.01 -0.02 0.03 0.00 -0.01 0.02 0.00 0.01 -0.01 20 6 -0.01 -0.01 0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 21 7 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.02 0.02 22 6 0.04 0.01 -0.06 0.02 0.00 -0.04 -0.02 0.00 0.04 23 6 -0.02 -0.01 0.04 -0.02 0.00 0.03 0.02 0.00 -0.02 24 6 0.01 -0.03 0.02 0.01 -0.02 0.01 -0.01 0.02 -0.01 25 6 -0.01 0.06 -0.05 -0.01 0.04 -0.03 0.01 -0.03 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.01 0.00 0.00 0.03 -0.01 -0.01 -0.01 0.00 0.00 35 6 0.03 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 0.00 36 6 -0.01 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 37 6 -0.01 0.01 0.00 0.03 -0.03 -0.01 -0.01 0.00 0.00 38 6 0.02 -0.02 -0.01 -0.04 0.05 0.01 0.01 -0.01 0.00 39 6 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 0.01 0.00 40 7 0.00 0.01 0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 41 6 0.01 -0.01 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 42 7 0.01 -0.01 0.00 -0.03 0.03 0.01 -0.01 0.00 0.00 43 6 -0.01 -0.01 0.00 0.02 0.04 0.01 0.00 0.01 0.00 44 6 -0.01 0.01 0.00 0.02 -0.04 0.01 0.01 -0.01 0.00 45 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 46 6 -0.01 -0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.00 47 6 -0.01 0.00 0.00 0.03 0.00 0.01 0.02 0.00 0.00 48 6 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.00 49 7 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 50 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 51 7 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 52 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 53 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 54 7 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 55 6 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 0.00 56 6 -0.01 0.00 0.00 0.04 0.01 0.00 0.01 0.00 0.00 57 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 58 6 0.01 0.01 0.00 -0.03 -0.05 0.00 -0.01 -0.02 0.00 59 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.02 60 6 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.03 0.02 61 6 0.00 0.00 0.00 0.01 0.01 0.02 0.02 0.03 0.03 62 6 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.04 -0.04 63 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.03 64 6 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.01 0.02 65 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 -0.05 -0.03 -0.05 66 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.23 -0.16 -0.01 -0.02 0.02 0.00 0.22 -0.15 -0.01 75 1 -0.07 0.25 -0.07 0.01 -0.03 0.01 -0.06 0.23 -0.07 76 1 -0.06 -0.28 0.13 0.01 0.03 -0.01 -0.05 -0.23 0.11 77 1 0.30 0.13 -0.14 -0.03 -0.01 0.01 0.26 0.11 -0.12 78 1 -0.05 -0.04 0.03 0.02 0.03 -0.02 -0.08 -0.09 0.06 79 1 0.03 -0.11 0.01 0.00 -0.03 0.01 0.03 -0.01 -0.01 80 1 0.10 -0.02 -0.07 0.12 -0.03 -0.07 -0.17 0.06 0.10 81 1 -0.04 -0.03 0.03 0.05 0.08 -0.05 -0.11 -0.17 0.12 82 1 0.07 -0.02 -0.07 0.07 -0.02 -0.06 -0.09 0.03 0.08 83 1 0.25 -0.20 -0.12 0.16 -0.12 -0.08 -0.14 0.11 0.07 84 1 -0.20 -0.03 0.33 -0.13 -0.02 0.21 0.12 0.01 -0.20 85 1 0.06 -0.22 0.20 0.04 -0.15 0.13 -0.04 0.14 -0.13 86 1 -0.19 0.23 -0.01 -0.12 0.15 -0.01 0.12 -0.14 0.00 87 1 0.00 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 0.01 0.00 -0.01 -0.01 89 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 90 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 91 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 92 1 -0.11 0.00 0.02 0.24 0.00 -0.03 -0.05 0.00 0.01 93 1 0.07 0.07 0.00 -0.15 -0.16 -0.01 0.03 0.03 0.00 94 1 -0.03 -0.11 -0.01 0.05 0.23 0.03 -0.01 -0.04 -0.01 95 1 -0.07 0.10 0.02 0.13 -0.19 -0.05 -0.03 0.05 0.01 96 1 0.01 0.07 0.01 -0.02 -0.21 -0.03 0.00 -0.04 0.00 97 1 -0.02 0.08 0.01 0.05 -0.23 -0.02 0.01 -0.04 0.00 98 1 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.04 0.02 -0.01 99 1 0.07 0.04 0.03 -0.24 -0.15 -0.11 -0.07 -0.06 -0.04 100 1 0.05 -0.05 -0.01 -0.16 0.17 0.04 -0.06 0.07 0.01 101 1 -0.10 -0.01 0.01 0.33 0.02 -0.02 0.12 0.01 -0.01 102 1 -0.02 -0.03 -0.01 0.06 0.12 0.02 0.02 0.05 0.01 103 1 -0.01 0.04 0.02 0.03 -0.15 -0.05 0.01 -0.06 -0.02 104 1 0.01 -0.01 0.00 -0.03 0.01 -0.01 -0.04 -0.01 -0.02 105 1 -0.02 0.01 0.00 0.11 -0.06 -0.02 0.18 -0.10 -0.04 106 1 0.01 -0.02 -0.02 -0.06 0.14 0.12 -0.10 0.24 0.21 107 1 -0.02 -0.01 -0.02 0.11 0.07 0.11 0.18 0.11 0.18 108 1 0.02 0.00 0.01 -0.13 0.01 -0.03 -0.24 0.02 -0.06 109 1 0.00 0.00 0.00 0.02 -0.03 -0.02 0.04 -0.06 -0.05 110 1 -0.01 -0.01 0.00 0.05 0.04 0.00 0.02 0.01 0.00 111 1 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 112 1 0.00 0.00 0.00 0.00 0.01 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 0.00 202 203 204 A A A Frequencies -- 1145.1171 1148.5129 1152.8490 Red. masses -- 1.5812 1.5004 1.5398 Frc consts -- 1.2216 1.1661 1.2058 IR Inten -- 24.4370 10.3690 17.5633 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.02 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 9 7 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 15 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 18 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.02 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 -0.04 -0.01 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.05 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.05 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.04 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.04 0.03 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 34 6 0.02 -0.01 0.00 -0.04 0.00 0.01 0.01 0.00 0.00 35 6 -0.04 0.00 0.01 0.07 0.00 -0.01 -0.01 0.00 0.00 36 6 0.03 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 37 6 0.02 -0.02 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 38 6 -0.03 0.03 0.01 0.04 -0.06 -0.02 0.00 0.01 0.00 39 6 0.01 -0.01 0.00 -0.02 0.03 0.01 0.00 -0.01 0.00 40 7 0.00 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.00 41 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 42 7 -0.02 0.02 0.01 -0.02 -0.03 0.00 0.01 0.00 0.00 43 6 0.01 0.03 0.01 0.00 0.03 0.00 -0.01 -0.01 0.00 44 6 0.01 -0.02 0.00 0.02 0.00 0.01 0.00 0.01 0.00 45 6 0.00 -0.01 0.00 0.03 -0.03 0.00 0.01 0.00 0.00 46 6 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 47 6 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.00 48 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 49 7 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 50 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 51 7 0.00 0.01 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 52 6 0.01 0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 53 6 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 54 7 0.00 -0.01 0.00 -0.04 -0.02 -0.01 -0.01 0.00 0.00 55 6 -0.02 0.00 0.00 -0.06 -0.01 0.00 -0.01 0.00 0.00 56 6 0.02 0.00 0.00 0.05 0.01 0.00 0.01 0.00 0.00 57 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 58 6 -0.01 -0.02 0.00 -0.03 -0.06 0.00 0.00 -0.01 0.00 59 6 0.02 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 60 6 0.01 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 61 6 -0.02 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 62 6 0.00 0.06 0.06 0.00 0.01 0.02 0.00 0.00 0.00 63 6 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 64 6 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 65 6 0.06 0.04 0.06 0.02 0.01 0.02 0.00 0.00 0.00 66 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.17 -0.11 -0.01 -0.05 0.04 0.00 -0.01 0.01 0.00 75 1 -0.04 0.17 -0.05 0.01 -0.05 0.02 0.00 -0.01 0.00 76 1 -0.04 -0.17 0.09 0.01 0.05 -0.03 0.00 0.02 -0.01 77 1 0.19 0.09 -0.09 -0.05 -0.02 0.03 -0.02 -0.01 0.01 78 1 -0.06 -0.06 0.04 0.01 0.01 -0.01 0.02 0.05 -0.02 79 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 80 1 -0.11 0.04 0.06 0.02 -0.01 -0.01 -0.06 0.02 0.03 81 1 -0.07 -0.11 0.09 0.01 0.02 -0.02 -0.04 -0.07 0.05 82 1 -0.05 0.02 0.05 0.01 -0.01 -0.01 0.05 -0.03 -0.04 83 1 -0.07 0.06 0.03 0.01 -0.01 0.00 0.02 -0.02 -0.01 84 1 0.06 0.01 -0.10 -0.01 0.00 0.01 -0.02 0.00 0.03 85 1 -0.02 0.07 -0.06 0.00 -0.01 0.01 0.01 -0.02 0.02 86 1 0.06 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 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 -0.01 0.00 0.00 0.00 0.06 -0.14 -0.35 89 1 0.01 0.01 0.01 0.00 0.00 0.00 0.33 0.33 0.37 90 1 0.01 0.00 0.00 0.00 0.00 0.00 0.41 0.13 -0.14 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.04 0.33 92 1 0.19 0.00 -0.02 -0.38 -0.01 0.05 0.06 0.00 -0.01 93 1 -0.11 -0.12 -0.01 0.21 0.24 0.02 -0.03 -0.03 0.00 94 1 0.04 0.17 0.02 -0.06 -0.27 -0.03 0.01 0.03 0.00 95 1 0.09 -0.14 -0.04 -0.16 0.27 0.07 0.02 -0.04 -0.01 96 1 -0.01 -0.14 -0.02 0.03 -0.10 -0.02 0.00 0.06 0.01 97 1 0.03 -0.12 -0.01 0.02 0.01 0.01 -0.02 0.10 0.01 98 1 0.01 0.01 0.01 -0.25 0.11 -0.06 -0.07 0.02 -0.02 99 1 -0.10 -0.05 -0.03 -0.12 -0.10 -0.06 0.07 0.04 0.03 100 1 -0.06 0.07 0.02 -0.19 0.22 0.05 -0.03 0.03 0.01 101 1 0.14 0.01 -0.01 0.41 0.02 -0.03 0.06 0.00 0.00 102 1 0.03 0.05 0.01 0.08 0.16 0.03 0.02 0.03 0.01 103 1 0.01 -0.07 -0.02 0.06 -0.23 -0.08 0.01 -0.05 -0.02 104 1 0.04 0.02 0.02 0.01 0.00 0.02 0.00 -0.01 0.00 105 1 -0.21 0.12 0.05 -0.04 0.03 0.01 0.00 0.00 0.00 106 1 0.13 -0.31 -0.27 0.03 -0.08 -0.08 0.00 0.01 0.00 107 1 -0.22 -0.13 -0.21 -0.05 -0.03 -0.05 0.00 0.00 0.00 108 1 0.31 -0.03 0.08 0.10 -0.02 0.02 0.00 0.00 0.00 109 1 -0.05 0.08 0.07 -0.02 0.03 0.03 0.00 0.00 0.00 110 1 0.03 0.03 0.00 0.04 0.03 0.01 -0.02 -0.02 0.00 111 1 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 112 1 0.00 0.00 0.00 0.00 0.01 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 0.00 205 206 207 A A A Frequencies -- 1154.5599 1176.1528 1177.1853 Red. masses -- 1.5476 1.1523 1.1438 Frc consts -- 1.2154 0.9392 0.9339 IR Inten -- 5.2776 6.0503 6.7964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.02 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 0.01 0.00 -0.01 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.02 -0.02 0.05 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 -0.01 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 -0.01 -0.01 -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 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 38 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 7 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 7 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.04 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.06 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.05 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 7 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 7 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.52 -0.32 -0.04 75 1 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.38 -0.14 76 1 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.30 -0.11 77 1 0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.45 -0.18 0.21 78 1 0.00 -0.01 0.00 0.01 0.02 -0.01 0.04 0.12 -0.05 79 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 80 1 0.01 -0.01 -0.01 -0.04 0.01 0.03 -0.01 0.01 0.00 81 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.02 82 1 -0.01 0.01 0.01 0.10 -0.10 -0.07 0.01 -0.01 -0.01 83 1 0.00 0.00 0.00 0.22 -0.23 -0.05 -0.01 0.01 0.00 84 1 0.00 0.00 0.00 -0.27 -0.05 0.46 0.01 0.00 -0.02 85 1 0.00 0.00 0.00 -0.09 0.45 -0.43 0.01 -0.03 0.03 86 1 0.00 0.00 0.00 0.30 -0.29 -0.08 -0.02 0.02 0.00 87 1 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 88 1 -0.02 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.08 -0.08 -0.09 -0.01 -0.01 -0.01 -0.01 0.00 0.00 90 1 -0.09 -0.03 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 91 1 0.05 -0.01 -0.07 0.01 -0.01 -0.02 0.01 0.00 -0.02 92 1 0.24 0.02 -0.03 0.00 0.00 0.00 -0.10 0.00 0.01 93 1 -0.12 -0.14 -0.01 0.00 0.00 0.00 0.03 0.06 0.01 94 1 0.02 0.10 0.01 0.00 0.00 0.00 0.03 0.05 0.01 95 1 0.07 -0.14 -0.03 0.00 0.00 0.00 0.05 -0.08 -0.02 96 1 -0.02 0.26 0.04 0.00 0.00 0.00 0.00 0.02 0.00 97 1 -0.08 0.48 0.03 0.00 0.00 0.00 0.00 0.00 0.00 98 1 -0.32 0.08 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.30 0.17 0.13 0.00 0.00 0.00 0.00 0.00 0.00 100 1 -0.13 0.15 0.03 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.28 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.06 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.06 -0.18 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.02 -0.04 0.02 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 0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 -0.12 -0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 111 1 -0.03 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.01 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 0.00 208 209 210 A A A Frequencies -- 1180.2872 1180.3300 1181.6409 Red. masses -- 1.1432 1.1856 1.1155 Frc consts -- 0.9383 0.9732 0.9177 IR Inten -- 0.3752 11.9707 37.0863 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 0.01 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 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.05 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 35 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 6 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 37 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 38 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 39 6 -0.03 0.04 0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 40 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 7 -0.01 -0.03 0.00 0.00 0.01 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 0.01 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 7 0.00 0.00 0.00 0.00 0.00 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 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 53 6 0.01 0.02 0.00 0.03 0.05 0.01 0.00 -0.01 0.00 54 7 0.00 -0.02 0.00 0.01 -0.05 -0.01 0.00 0.01 0.00 55 6 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 56 6 -0.02 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 57 6 0.02 0.02 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 58 6 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 60 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.02 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 63 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 0.04 64 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.04 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.07 -0.04 -0.01 -0.04 0.03 0.00 0.00 0.00 0.00 75 1 0.00 0.06 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 76 1 0.00 0.05 -0.03 0.00 -0.03 0.01 0.00 0.00 0.00 77 1 -0.08 -0.03 0.04 0.04 0.02 -0.02 0.00 0.00 0.00 78 1 0.00 0.01 -0.01 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 88 1 0.01 -0.01 -0.03 0.02 -0.01 -0.04 0.01 0.00 -0.02 89 1 0.02 0.02 0.02 0.03 0.03 0.03 0.01 0.01 0.02 90 1 -0.04 -0.01 0.01 -0.07 -0.02 0.02 -0.02 -0.01 0.01 91 1 0.01 -0.01 -0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 92 1 0.49 0.00 -0.06 -0.23 0.00 0.03 0.05 0.00 -0.01 93 1 -0.15 -0.30 -0.03 0.07 0.14 0.02 -0.01 -0.03 0.00 94 1 -0.15 -0.29 -0.03 0.07 0.14 0.02 -0.01 -0.03 0.00 95 1 -0.30 0.45 0.12 0.14 -0.22 -0.06 -0.03 0.04 0.01 96 1 -0.02 -0.10 -0.02 0.01 0.06 0.01 0.00 0.00 0.00 97 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 98 1 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 99 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 100 1 0.06 -0.13 -0.02 0.12 -0.27 -0.05 -0.01 0.03 0.01 101 1 -0.20 -0.01 0.01 -0.42 -0.02 0.03 0.05 0.00 0.00 102 1 0.15 0.24 0.03 0.31 0.51 0.07 -0.04 -0.07 -0.01 103 1 0.07 -0.15 -0.05 0.14 -0.32 -0.11 -0.02 0.05 0.02 104 1 0.00 0.00 0.00 0.01 0.00 0.01 0.06 0.00 0.02 105 1 -0.01 0.00 0.00 0.07 -0.02 0.01 0.41 -0.11 0.03 106 1 0.00 -0.01 -0.01 -0.03 0.06 0.05 -0.19 0.40 0.35 107 1 0.01 0.01 0.01 -0.05 -0.03 -0.05 -0.36 -0.26 -0.39 108 1 -0.01 0.00 0.00 0.05 -0.02 0.00 0.32 -0.10 0.01 109 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 110 1 0.03 0.03 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 111 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.00 0.01 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 0.00 211 212 213 A A A Frequencies -- 1183.0844 1192.9394 1203.3761 Red. masses -- 1.1122 1.8845 2.2589 Frc consts -- 0.9172 1.5801 1.9273 IR Inten -- 35.4973 64.1737 45.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 -0.05 0.03 0.00 0.00 0.00 9 7 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 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.15 0.04 -0.09 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 16 7 0.01 0.00 0.00 -0.10 -0.05 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.06 0.03 0.06 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 -0.02 0.00 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 -0.02 -0.01 0.01 0.03 0.04 0.03 0.00 0.00 0.00 27 6 0.03 0.01 0.00 -0.03 0.01 0.06 0.00 0.00 0.00 28 6 0.01 0.00 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 29 6 -0.02 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 30 6 -0.03 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 31 6 0.05 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 32 6 -0.02 0.00 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 33 8 0.00 0.00 0.01 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 0.02 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 40 7 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 0.00 0.00 0.00 0.01 -0.10 -0.02 42 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 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 0.18 0.00 0.07 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 49 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 -0.06 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.03 0.00 51 7 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 0.03 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 54 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 -0.03 -0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 57 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.05 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.02 -0.02 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.04 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.03 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 -0.14 0.10 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.00 0.00 0.05 0.01 -0.02 0.00 0.00 0.00 78 1 0.00 0.01 0.00 0.13 0.29 -0.14 0.00 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.41 0.14 0.24 0.02 -0.01 -0.01 81 1 -0.01 -0.01 0.00 -0.19 -0.31 0.23 0.01 0.01 -0.01 82 1 0.00 0.00 0.00 0.31 -0.20 -0.21 -0.01 0.01 0.01 83 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 84 1 0.00 0.00 0.01 0.04 0.01 -0.07 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.05 -0.17 0.14 0.00 0.01 0.00 86 1 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 87 1 -0.04 0.00 0.04 0.11 0.00 -0.08 0.00 0.00 0.00 88 1 -0.17 0.09 0.37 0.01 0.02 0.04 0.00 0.00 0.00 89 1 -0.29 -0.30 -0.34 -0.09 -0.08 -0.09 -0.01 -0.01 -0.01 90 1 0.56 0.19 -0.16 0.04 0.01 -0.02 0.02 0.01 0.00 91 1 -0.13 0.08 0.31 0.08 -0.06 -0.20 -0.01 0.00 0.01 92 1 0.01 0.00 0.00 0.02 0.00 0.00 0.19 0.03 -0.02 93 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 94 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.00 95 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 96 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.07 0.54 0.10 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 -0.02 98 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.36 0.19 -0.08 99 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.27 -0.22 -0.16 100 1 0.02 -0.03 -0.01 0.00 0.00 0.00 0.05 -0.09 -0.02 101 1 -0.05 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 102 1 0.04 0.07 0.01 -0.01 -0.02 0.00 -0.07 -0.13 -0.02 103 1 0.02 -0.04 -0.01 0.00 0.01 0.00 -0.09 0.15 0.05 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.01 0.09 105 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.13 -0.01 0.03 106 1 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.03 -0.09 -0.08 107 1 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.17 0.08 0.14 108 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.09 -0.04 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.09 0.09 110 1 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.04 0.01 111 1 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 0.03 -0.01 112 1 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1233.5260 1238.3387 1243.7140 Red. masses -- 1.5264 2.1126 2.3546 Frc consts -- 1.3684 1.9087 2.1459 IR Inten -- 5.5309 14.2118 43.3667 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.05 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.05 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 -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 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 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 0.01 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 0.00 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 8 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 0.02 0.04 0.01 0.00 0.01 0.00 35 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.08 -0.07 0.00 -0.02 -0.01 0.00 37 6 0.00 0.00 0.00 -0.04 0.03 0.01 -0.01 0.01 0.00 38 6 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 7 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.01 -0.07 -0.02 0.00 -0.01 0.00 42 7 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 43 6 0.00 0.00 0.00 0.04 0.07 0.02 0.01 0.01 0.00 44 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 45 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.02 0.01 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 -0.01 0.02 -0.01 0.02 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 49 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 50 6 0.00 0.00 0.00 0.09 -0.02 0.00 -0.07 0.00 0.00 51 7 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.05 0.01 52 6 0.00 0.00 0.00 -0.05 -0.04 0.00 0.05 0.04 0.00 53 6 0.00 0.00 0.00 -0.04 -0.11 -0.02 0.05 0.13 0.02 54 7 0.00 0.00 0.00 -0.03 0.10 0.02 0.01 -0.12 -0.02 55 6 0.00 0.00 0.00 0.03 0.03 0.00 -0.04 -0.03 0.00 56 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 -0.05 -0.01 58 6 0.00 0.00 0.00 0.04 -0.02 0.00 -0.05 0.03 0.01 59 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 -0.06 -0.02 -0.04 60 6 0.00 0.00 0.00 0.07 0.00 0.03 0.13 0.01 0.05 61 6 0.00 0.00 0.00 0.05 0.03 0.05 0.10 0.06 0.09 62 6 0.00 0.00 0.00 -0.04 -0.02 -0.03 -0.06 -0.03 -0.06 63 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 64 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.04 0.02 0.01 65 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.15 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.05 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.17 0.46 -0.21 0.00 -0.01 0.01 0.00 0.00 0.00 79 1 0.09 -0.30 0.00 0.00 0.01 0.00 0.00 0.00 0.00 80 1 0.26 -0.06 -0.16 -0.01 0.00 0.00 0.00 0.00 0.00 81 1 -0.17 -0.23 0.19 0.01 0.01 0.00 0.00 0.00 0.00 82 1 -0.35 0.27 0.23 0.01 -0.01 -0.01 0.00 0.00 0.00 83 1 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.03 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.06 0.16 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.04 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 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 -0.01 -0.01 90 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 91 1 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 92 1 0.01 0.00 0.00 0.22 0.05 -0.02 0.04 0.01 0.00 93 1 0.00 -0.01 0.00 0.01 0.04 0.01 0.00 0.00 0.00 94 1 0.01 0.01 0.00 0.08 0.08 0.01 0.02 0.02 0.00 95 1 0.00 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 96 1 0.00 0.01 0.00 0.12 0.54 0.10 0.02 0.09 0.02 97 1 0.00 -0.01 0.00 0.05 -0.21 -0.02 -0.01 0.04 0.00 98 1 0.00 0.00 0.00 0.09 -0.04 0.02 -0.12 0.05 -0.04 99 1 0.00 0.00 0.00 -0.22 -0.18 -0.13 -0.06 -0.06 -0.06 100 1 0.00 0.01 0.00 -0.10 0.25 0.04 0.11 -0.29 -0.05 101 1 0.00 0.00 0.00 -0.06 -0.01 0.01 0.09 0.00 -0.01 102 1 0.00 0.00 0.00 0.08 0.21 0.03 -0.08 -0.22 -0.04 103 1 0.00 0.00 0.00 0.14 -0.20 -0.07 -0.14 0.20 0.07 104 1 0.00 0.00 0.00 -0.18 0.02 -0.04 -0.36 0.04 -0.06 105 1 0.00 0.00 0.00 -0.24 0.04 -0.04 -0.46 0.08 -0.08 106 1 0.00 0.00 0.00 -0.03 0.05 0.04 -0.06 0.10 0.09 107 1 0.00 0.00 0.00 -0.14 -0.07 -0.12 -0.24 -0.11 -0.20 108 1 0.00 0.00 0.00 0.09 -0.03 0.00 0.19 -0.06 0.00 109 1 0.00 0.00 0.00 0.06 -0.09 -0.08 0.12 -0.18 -0.14 110 1 0.01 0.01 0.00 0.01 0.01 -0.01 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 0.01 0.00 0.01 -0.01 0.00 -0.01 217 218 219 A A A Frequencies -- 1250.8042 1255.7900 1256.3970 Red. masses -- 2.5316 2.5276 2.5814 Frc consts -- 2.3336 2.3485 2.4009 IR Inten -- 80.3129 6.1072 6.5242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 3 6 -0.02 0.04 -0.01 0.05 0.00 -0.01 -0.02 0.00 0.01 4 6 -0.02 0.00 0.01 0.04 0.01 -0.02 -0.02 -0.01 0.01 5 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 7 0.02 -0.01 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.00 8 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 7 0.00 0.01 0.00 -0.01 -0.03 0.01 0.01 0.02 -0.01 10 6 -0.02 -0.04 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 12 6 -0.03 0.04 0.00 -0.01 -0.03 0.01 0.00 -0.01 0.00 13 6 -0.02 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.02 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 7 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 18 7 0.00 -0.01 0.01 0.10 -0.07 -0.05 0.03 -0.02 -0.01 19 6 0.01 -0.01 0.00 -0.08 -0.04 0.16 -0.02 -0.01 0.04 20 6 0.03 -0.03 0.00 -0.04 -0.07 0.15 -0.01 -0.02 0.04 21 7 0.00 0.01 -0.01 -0.07 0.10 -0.02 -0.02 0.03 -0.01 22 6 0.00 0.00 -0.01 0.00 0.06 -0.06 0.00 0.02 -0.02 23 6 0.00 0.00 0.00 0.03 -0.02 -0.02 0.01 -0.01 0.00 24 6 -0.01 0.01 0.01 -0.01 0.03 -0.01 0.00 0.01 0.00 25 6 0.00 -0.01 0.01 0.05 0.01 -0.08 0.01 0.00 -0.02 26 6 0.10 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 27 6 -0.12 0.02 0.18 -0.01 0.00 0.01 0.00 0.00 0.00 28 6 -0.17 -0.04 0.09 -0.01 0.00 0.01 0.00 0.00 0.00 29 6 0.10 0.03 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 30 6 0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 35 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.05 0.08 0.02 36 6 0.00 0.00 0.00 -0.04 0.01 0.01 0.16 -0.06 -0.03 37 6 0.00 -0.01 0.00 -0.03 0.03 0.01 0.12 -0.12 -0.04 38 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.01 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 40 7 0.00 0.00 0.00 0.02 0.02 0.00 -0.10 -0.07 0.00 41 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 42 7 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 0.13 0.02 43 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 47 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.02 0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 50 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 51 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 53 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.04 -0.01 54 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 61 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.02 0.03 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.07 -0.06 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 75 1 0.00 -0.01 0.00 -0.03 -0.15 0.06 0.01 0.08 -0.03 76 1 0.02 -0.06 0.02 -0.02 0.14 -0.05 0.01 -0.07 0.02 77 1 -0.02 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.01 0.00 78 1 -0.05 -0.19 0.08 -0.05 -0.06 0.03 0.02 0.03 -0.02 79 1 0.02 -0.05 0.00 -0.04 0.11 -0.01 0.01 -0.01 0.00 80 1 0.04 0.00 -0.01 0.06 -0.01 -0.04 0.00 0.00 0.00 81 1 0.09 0.13 -0.09 -0.01 -0.02 0.02 0.00 0.00 -0.01 82 1 -0.17 0.13 0.11 0.16 -0.05 -0.18 0.05 -0.01 -0.05 83 1 0.00 0.01 -0.01 -0.38 0.41 0.04 -0.10 0.11 0.01 84 1 -0.02 0.00 0.03 0.06 -0.02 -0.06 0.02 -0.01 -0.02 85 1 -0.03 0.08 -0.06 0.01 -0.08 0.09 0.00 -0.02 0.02 86 1 -0.05 0.04 0.02 0.43 -0.36 -0.19 0.12 -0.10 -0.05 87 1 0.29 -0.03 -0.35 0.03 -0.01 -0.03 0.00 0.00 0.01 88 1 0.25 -0.06 -0.38 0.02 0.00 -0.03 0.00 0.00 0.01 89 1 -0.12 -0.13 -0.17 -0.01 -0.01 -0.01 0.00 0.00 0.00 90 1 0.40 0.11 -0.18 0.03 0.01 -0.01 -0.01 0.00 0.00 91 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 -0.02 -0.01 93 1 0.01 0.02 0.00 -0.04 -0.11 -0.02 0.19 0.51 0.07 94 1 -0.01 -0.01 0.00 0.07 0.10 0.01 -0.34 -0.47 -0.05 95 1 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.10 0.02 96 1 0.00 0.02 0.00 0.02 -0.04 -0.01 -0.07 0.18 0.05 97 1 0.01 -0.03 -0.01 0.00 -0.02 0.00 -0.02 0.08 0.00 98 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 99 1 0.02 0.01 0.01 0.02 0.01 0.01 -0.06 -0.05 -0.04 100 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.07 0.01 101 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 102 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 103 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.02 -0.03 -0.01 104 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 105 1 0.02 0.00 0.00 0.04 -0.01 0.00 -0.16 0.03 -0.02 106 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 107 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.02 108 1 -0.01 0.00 0.00 -0.04 0.01 0.00 0.17 -0.06 0.00 109 1 0.00 0.01 0.00 -0.01 0.01 0.01 0.04 -0.06 -0.04 110 1 0.01 0.01 -0.01 0.01 0.01 0.00 -0.04 -0.04 0.00 111 1 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 112 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1258.7661 1264.8843 1275.1848 Red. masses -- 2.4842 1.8049 2.1752 Frc consts -- 2.3191 1.7014 2.0840 IR Inten -- 4.2689 25.6193 29.2312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.09 -0.03 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.17 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.02 0.01 4 6 0.16 0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.08 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.05 0.11 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.03 -0.12 0.05 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 11 6 -0.01 0.01 0.00 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 0.02 -0.02 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 -0.02 0.00 0.02 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.02 0.01 -0.04 0.00 0.00 0.00 -0.01 0.01 0.00 20 6 0.01 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 21 7 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 22 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 25 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 26 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 27 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.04 28 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.06 -0.03 0.00 29 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 34 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.00 35 6 -0.01 0.01 0.00 0.03 0.00 0.00 0.02 0.01 0.00 36 6 0.03 -0.01 -0.01 0.02 0.07 0.01 0.05 0.06 0.00 37 6 0.02 -0.02 -0.01 -0.01 0.04 0.01 0.00 0.03 0.01 38 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 39 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 40 7 -0.02 -0.01 0.00 -0.01 0.03 0.01 -0.03 0.02 0.01 41 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 7 0.01 0.02 0.00 0.01 -0.03 -0.01 0.01 -0.02 0.00 43 6 0.00 -0.01 0.00 -0.02 -0.07 -0.01 -0.02 -0.07 -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 -0.03 0.02 -0.01 -0.02 0.04 0.00 46 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.01 0.01 47 6 0.01 0.00 0.00 0.07 0.02 0.02 0.10 -0.02 0.04 48 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 49 7 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.04 -0.05 50 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.06 0.04 0.00 51 7 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.02 0.00 52 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.03 -0.01 53 6 0.00 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 -0.08 -0.01 54 7 0.00 0.01 0.00 0.03 0.05 0.01 0.04 0.05 0.01 55 6 0.00 0.00 0.00 0.02 0.01 0.00 0.03 0.00 0.00 56 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 57 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.04 0.01 58 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.03 -0.02 -0.01 59 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.03 0.01 60 6 0.00 0.01 0.00 -0.10 0.07 0.04 0.14 -0.06 -0.01 61 6 0.01 0.01 0.01 0.04 0.06 0.07 0.03 -0.03 -0.02 62 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 63 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 64 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.02 65 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 0.03 0.03 66 8 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.02 0.01 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.11 -0.06 -0.01 0.00 0.00 0.00 -0.04 0.04 0.00 75 1 -0.09 -0.55 0.23 0.00 0.01 0.00 0.01 0.04 -0.02 76 1 -0.08 0.54 -0.18 0.00 -0.01 0.01 -0.01 0.01 0.00 77 1 -0.05 -0.05 0.03 0.00 0.00 0.00 0.02 0.01 -0.01 78 1 -0.16 -0.16 0.11 0.00 0.00 0.00 0.02 0.09 -0.04 79 1 -0.03 0.07 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 81 1 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 82 1 -0.04 0.01 0.04 0.00 0.00 0.00 0.06 -0.05 -0.03 83 1 0.10 -0.11 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 84 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 85 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.02 -0.04 0.03 86 1 -0.11 0.09 0.05 0.00 0.00 0.00 0.02 -0.02 -0.01 87 1 0.02 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.03 88 1 0.02 -0.01 -0.03 0.01 0.00 -0.02 0.10 -0.04 -0.19 89 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.03 90 1 0.02 0.01 -0.01 0.01 0.00 0.00 -0.02 0.00 0.01 91 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 0.09 0.27 92 1 0.01 0.00 0.00 -0.18 -0.03 0.02 -0.16 -0.04 0.01 93 1 0.03 0.09 0.01 -0.09 -0.23 -0.03 -0.05 -0.14 -0.02 94 1 -0.07 -0.10 -0.01 0.05 0.09 0.01 -0.01 0.00 0.00 95 1 -0.01 0.02 0.00 0.03 -0.07 -0.02 0.03 -0.06 -0.01 96 1 -0.02 0.02 0.01 -0.06 -0.34 -0.06 -0.07 -0.24 -0.04 97 1 0.00 0.02 0.00 -0.02 0.12 0.02 -0.03 0.08 0.01 98 1 -0.01 0.00 0.00 -0.04 0.02 -0.01 -0.20 0.10 -0.05 99 1 -0.01 -0.01 -0.01 0.03 0.01 0.01 0.04 0.03 0.00 100 1 -0.01 0.02 0.00 -0.04 0.12 0.02 -0.04 0.13 0.02 101 1 -0.01 0.00 0.00 -0.06 0.00 0.01 -0.08 0.01 0.01 102 1 0.00 0.01 0.00 0.02 0.08 0.01 0.02 0.08 0.02 103 1 0.01 -0.01 0.00 0.04 -0.05 -0.02 0.03 -0.03 -0.01 104 1 0.00 0.00 0.00 0.17 -0.05 0.03 -0.49 0.11 -0.02 105 1 -0.04 0.01 -0.01 -0.39 0.09 -0.04 0.12 -0.04 0.00 106 1 0.00 0.00 0.00 -0.02 0.03 0.03 -0.03 0.03 0.02 107 1 0.00 0.00 0.00 0.08 0.02 0.05 -0.17 -0.07 -0.13 108 1 0.05 -0.02 0.00 0.58 -0.22 -0.02 -0.40 0.16 0.02 109 1 0.01 -0.01 -0.01 0.10 -0.15 -0.12 -0.05 0.08 0.07 110 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 111 1 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1276.0062 1289.7065 1296.0217 Red. masses -- 1.9091 2.0637 1.7827 Frc consts -- 1.8314 2.0225 1.7642 IR Inten -- 5.3242 5.7980 1.1869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.01 -0.03 0.01 2 6 0.01 -0.02 0.00 0.01 -0.03 0.01 0.00 0.03 -0.01 3 6 0.02 -0.06 0.02 0.02 -0.06 0.02 -0.06 0.06 -0.01 4 6 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.07 -0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.03 -0.02 6 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 -0.03 0.01 7 7 -0.03 0.01 0.01 -0.04 0.00 0.01 0.02 -0.05 0.01 8 6 -0.01 0.00 0.00 0.02 0.02 -0.01 0.04 0.00 -0.01 9 7 0.01 0.00 0.00 0.01 0.01 -0.01 -0.04 0.00 0.01 10 6 0.01 0.06 -0.03 0.06 0.03 -0.04 0.08 -0.07 -0.02 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 12 6 0.04 -0.05 -0.01 0.02 -0.10 0.03 -0.06 -0.05 0.05 13 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 14 6 -0.05 -0.01 0.04 -0.11 0.03 0.05 0.01 0.10 -0.04 15 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 16 7 0.00 0.00 0.00 0.06 0.02 -0.02 -0.03 -0.03 0.02 17 6 0.00 0.00 0.01 0.01 -0.01 0.01 -0.02 0.00 0.03 18 7 0.00 0.01 -0.01 0.01 0.02 -0.03 -0.01 0.01 0.00 19 6 -0.01 0.02 0.00 -0.04 0.04 0.02 0.01 0.00 -0.01 20 6 -0.04 0.06 -0.01 -0.04 0.08 -0.04 0.03 -0.04 0.00 21 7 0.00 -0.02 0.03 0.02 -0.04 0.03 0.01 0.01 -0.03 22 6 -0.01 0.00 0.02 -0.02 0.01 0.03 0.00 0.00 0.00 23 6 0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.00 0.01 24 6 0.02 -0.02 -0.01 0.03 -0.03 0.00 -0.02 0.01 0.01 25 6 -0.01 0.02 0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 26 6 0.03 0.01 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.01 27 6 -0.03 -0.06 -0.10 0.00 0.05 0.12 0.00 -0.02 -0.05 28 6 -0.11 -0.04 0.02 0.03 0.02 0.02 -0.02 -0.01 -0.01 29 6 0.04 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 30 6 0.02 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 31 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.01 0.01 0.01 32 6 0.04 0.03 0.01 -0.03 -0.02 -0.01 0.01 0.01 0.00 33 8 0.02 0.02 0.02 -0.01 -0.02 -0.03 0.01 0.01 0.01 34 6 0.00 0.01 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 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 7 0.01 -0.01 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 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.03 0.00 -0.01 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 -0.02 0.00 0.00 0.01 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 -0.04 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 48 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 7 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 7 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 53 6 0.02 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 54 7 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.10 0.10 0.00 -0.11 0.10 0.00 0.06 -0.07 0.01 75 1 0.01 0.10 -0.04 0.01 0.13 -0.05 -0.01 -0.01 0.01 76 1 -0.01 0.03 -0.01 -0.01 -0.01 0.01 0.03 -0.18 0.06 77 1 0.04 0.03 -0.02 0.02 0.02 -0.01 -0.13 -0.09 0.07 78 1 0.05 0.22 -0.09 0.02 0.15 -0.06 -0.03 -0.17 0.05 79 1 -0.02 0.06 0.00 -0.14 0.39 -0.02 -0.21 0.55 -0.03 80 1 0.06 -0.02 -0.03 0.36 -0.11 -0.20 0.30 -0.08 -0.16 81 1 -0.03 -0.03 0.03 -0.10 -0.14 0.12 -0.23 -0.35 0.28 82 1 0.15 -0.14 -0.09 0.13 -0.15 -0.07 -0.07 0.06 0.02 83 1 0.04 -0.05 0.01 0.10 -0.12 0.00 0.03 -0.03 -0.01 84 1 0.04 0.00 -0.05 0.09 -0.01 -0.12 0.00 0.00 0.00 85 1 0.04 -0.10 0.07 0.05 -0.10 0.06 -0.04 0.09 -0.06 86 1 0.05 -0.05 -0.02 0.03 -0.03 -0.02 -0.09 0.08 0.03 87 1 -0.04 0.04 0.09 0.13 -0.08 -0.23 -0.02 0.00 0.08 88 1 0.21 -0.09 -0.39 -0.08 0.04 0.16 0.04 -0.02 -0.08 89 1 -0.06 -0.07 -0.08 0.02 0.01 0.01 -0.02 -0.02 -0.02 90 1 -0.05 -0.01 0.03 0.15 0.04 -0.07 -0.06 -0.02 0.03 91 1 -0.18 0.18 0.57 0.12 -0.13 -0.40 -0.05 0.06 0.17 92 1 0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 93 1 0.02 0.06 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 -0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 96 1 0.03 0.10 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 97 1 0.01 -0.03 0.00 0.01 -0.05 -0.01 -0.01 0.04 0.01 98 1 0.08 -0.04 0.02 -0.03 0.01 -0.01 0.02 -0.01 0.01 99 1 -0.01 -0.01 0.00 0.03 0.02 0.01 -0.02 -0.02 -0.01 100 1 0.02 -0.06 -0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 101 1 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 102 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 103 1 -0.02 0.02 0.01 0.01 -0.02 -0.01 -0.02 0.02 0.01 104 1 0.19 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 105 1 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.07 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.15 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 111 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 0.00 0.01 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 1298.4028 1303.7524 1310.8438 Red. masses -- 1.6033 2.0539 3.4449 Frc consts -- 1.5925 2.0570 3.4876 IR Inten -- 5.0308 37.8289 54.7722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 -0.07 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.09 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.02 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.01 13 6 0.00 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 -0.04 0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 18 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.08 0.08 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.20 -0.11 -0.15 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.10 21 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.06 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.05 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.07 0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 -0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.01 0.01 28 6 0.00 0.00 0.00 0.00 -0.01 -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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 35 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 36 6 0.01 0.02 0.00 0.01 0.01 0.00 0.02 0.00 0.00 37 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.03 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 7 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 41 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 42 7 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 43 6 0.07 -0.04 0.03 0.04 -0.02 0.01 0.00 0.00 0.00 44 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.05 -0.06 -0.04 -0.02 -0.03 -0.02 0.00 0.00 0.00 46 6 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 47 6 0.01 0.11 0.02 0.00 0.06 0.01 0.00 0.00 0.00 48 6 0.02 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 49 7 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 50 6 -0.02 -0.01 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 51 7 0.05 0.00 0.00 -0.08 0.04 0.01 0.00 0.00 0.00 52 6 -0.08 0.00 0.00 0.12 0.05 0.00 0.00 0.00 0.00 53 6 -0.04 0.06 0.02 0.11 -0.12 -0.04 0.01 0.00 0.00 54 7 0.02 -0.03 -0.01 -0.05 0.06 0.01 -0.01 0.00 0.00 55 6 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 56 6 0.03 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 57 6 0.01 -0.02 -0.01 -0.04 0.03 0.01 0.00 0.00 0.00 58 6 0.01 0.03 0.00 -0.01 -0.07 -0.01 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 71 7 0.00 -0.01 0.02 -0.01 0.03 -0.06 0.00 0.00 0.00 72 8 0.00 0.00 -0.01 -0.02 0.01 0.02 0.00 0.00 0.00 73 8 -0.01 0.01 -0.01 0.02 -0.03 0.02 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.07 -0.01 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.02 76 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.16 -0.05 77 1 0.01 0.00 0.00 0.01 0.01 -0.01 0.15 0.11 -0.09 78 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 0.03 0.01 79 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.13 0.35 -0.02 80 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.06 -0.03 -0.03 81 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.05 -0.07 0.06 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.01 -0.09 83 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.31 0.33 0.05 84 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.33 0.05 0.43 85 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.08 0.00 87 1 0.01 0.00 -0.01 0.02 0.00 -0.04 0.02 -0.02 -0.04 88 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 -0.01 90 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 91 1 0.00 0.00 -0.01 0.02 -0.01 -0.05 0.01 -0.01 -0.03 92 1 -0.06 -0.01 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 93 1 -0.03 -0.06 -0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 94 1 0.01 0.03 0.00 0.01 0.02 0.00 -0.03 -0.05 -0.01 95 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 96 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 97 1 -0.09 0.59 0.06 -0.05 0.31 0.04 0.00 -0.02 0.00 98 1 0.39 -0.20 0.12 0.19 -0.11 0.06 0.01 -0.01 0.00 99 1 -0.36 -0.32 -0.19 -0.21 -0.18 -0.11 -0.02 -0.01 -0.01 100 1 -0.04 0.07 0.02 0.16 -0.32 -0.07 0.00 -0.01 0.00 101 1 0.04 -0.02 0.00 0.10 0.01 -0.01 0.01 0.00 0.00 102 1 -0.05 -0.13 -0.02 0.13 0.35 0.04 0.00 0.00 0.00 103 1 0.13 -0.18 -0.04 -0.33 0.49 0.12 -0.01 0.01 0.00 104 1 0.04 -0.01 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 105 1 0.06 -0.01 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 106 1 0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 107 1 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 108 1 -0.07 0.02 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 109 1 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 110 1 -0.02 -0.02 0.01 0.00 0.00 -0.04 0.01 0.01 0.00 111 1 -0.02 0.03 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 112 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 113 1 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 1313.4329 1317.6760 1332.3276 Red. masses -- 3.7314 2.8503 2.3819 Frc consts -- 3.7927 2.9158 2.4911 IR Inten -- 96.9275 21.0693 1.4777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.05 -0.03 0.00 0.00 -0.05 0.02 2 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.09 -0.04 3 6 -0.01 0.01 0.00 -0.08 0.01 0.02 -0.05 0.10 -0.02 4 6 0.01 0.01 -0.01 0.09 0.18 -0.10 0.03 -0.07 0.02 5 6 0.00 0.01 0.00 0.01 0.11 -0.05 0.01 -0.02 0.00 6 6 0.00 -0.01 0.00 0.01 -0.08 0.03 -0.06 0.00 0.02 7 7 0.01 -0.01 0.00 -0.01 -0.05 0.02 0.05 -0.04 0.00 8 6 0.00 0.00 0.00 0.03 0.00 -0.01 -0.06 -0.05 0.04 9 7 0.00 -0.01 0.00 -0.05 -0.13 0.06 0.01 0.04 -0.02 10 6 0.00 0.00 0.00 0.00 0.06 -0.02 -0.03 0.01 0.02 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 12 6 -0.01 0.01 0.00 0.05 0.00 -0.02 0.00 0.04 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.07 0.00 0.04 14 6 0.01 0.00 -0.01 -0.06 -0.03 0.04 0.00 0.02 -0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.05 0.04 -0.04 16 7 -0.01 0.00 0.00 0.03 0.02 -0.01 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.06 -0.02 -0.07 18 7 0.01 -0.01 -0.01 -0.05 0.03 0.03 -0.02 0.01 0.01 19 6 -0.02 0.01 0.01 0.08 -0.06 -0.04 0.03 -0.06 0.03 20 6 0.00 0.00 -0.01 -0.04 0.03 0.02 -0.06 0.10 -0.04 21 7 0.01 0.00 0.00 -0.02 -0.01 0.03 0.03 -0.06 0.04 22 6 -0.01 0.01 0.00 0.04 -0.04 -0.01 0.00 -0.01 0.01 23 6 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.02 0.02 -0.05 24 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.04 -0.04 -0.01 25 6 0.00 0.00 0.00 -0.03 0.02 0.01 -0.07 0.07 0.02 26 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.01 0.00 0.01 0.01 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 -0.01 0.00 0.00 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 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 34 6 -0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.18 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.28 0.05 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.04 0.14 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.05 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 7 -0.09 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 7 0.00 -0.17 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.05 -0.01 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 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 7 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 52 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 53 6 0.03 0.05 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 54 7 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 72 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 73 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 74 1 0.01 -0.01 0.00 -0.11 0.07 0.01 0.22 -0.20 0.00 75 1 0.00 -0.01 0.00 -0.02 0.18 -0.06 0.00 -0.34 0.13 76 1 0.00 -0.03 0.01 0.02 -0.40 0.14 0.01 0.22 -0.09 77 1 -0.02 -0.01 0.01 -0.37 -0.25 0.21 0.23 0.12 -0.12 78 1 0.01 -0.01 0.00 0.07 0.13 -0.07 0.06 -0.04 -0.01 79 1 0.01 -0.03 0.00 0.08 -0.22 0.02 0.01 -0.01 0.01 80 1 -0.01 0.00 0.01 -0.09 0.01 0.05 0.25 -0.09 -0.13 81 1 -0.01 -0.01 0.00 0.01 0.04 -0.03 -0.13 -0.22 0.16 82 1 -0.01 0.01 0.01 0.09 -0.07 -0.03 -0.03 -0.04 0.07 83 1 0.03 -0.03 -0.01 -0.18 0.17 0.05 -0.16 0.15 0.05 84 1 0.03 0.00 -0.04 -0.17 0.02 0.23 -0.15 0.00 0.22 85 1 0.00 0.01 -0.01 0.05 -0.15 0.11 0.08 -0.23 0.16 86 1 -0.02 0.02 0.00 0.17 -0.16 -0.04 0.25 -0.24 -0.07 87 1 -0.01 0.00 0.02 0.03 -0.02 -0.08 0.01 -0.01 0.00 88 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 89 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 90 1 -0.01 0.00 0.01 0.04 0.01 -0.02 0.00 0.00 0.00 91 1 -0.01 0.01 0.02 0.02 -0.02 -0.06 0.00 0.00 0.01 92 1 -0.06 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 93 1 0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 94 1 -0.30 -0.47 -0.05 0.00 0.01 0.00 -0.01 -0.02 0.00 95 1 0.18 -0.47 -0.11 0.00 0.00 0.00 0.00 -0.01 0.00 96 1 -0.08 0.09 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 97 1 0.05 -0.33 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 98 1 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 99 1 -0.09 -0.08 -0.04 -0.01 -0.01 0.00 -0.01 0.00 0.00 100 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 102 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 104 1 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 105 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.01 -0.01 -0.01 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 -0.01 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 0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.02 111 1 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.01 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 0.00 232 233 234 A A A Frequencies -- 1336.5280 1339.4628 1342.3734 Red. masses -- 2.6030 3.0684 3.5434 Frc consts -- 2.7396 3.2436 3.7620 IR Inten -- 37.7383 32.3926 54.4220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 0.00 0.00 0.00 0.00 0.00 9 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 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 0.00 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 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 35 6 0.05 0.10 0.01 0.01 0.01 0.00 0.00 0.00 0.00 36 6 0.08 0.07 0.00 0.01 0.01 0.00 0.00 0.00 0.00 37 6 -0.09 -0.09 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 38 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.07 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 40 7 -0.07 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 0.02 -0.10 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 42 7 0.04 0.07 0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.02 0.05 -0.01 -0.01 -0.04 -0.01 0.00 -0.02 0.00 45 6 -0.02 0.08 0.02 0.04 0.01 0.02 0.00 0.00 0.00 46 6 -0.01 -0.02 -0.01 -0.04 0.00 -0.01 -0.03 0.01 -0.01 47 6 0.02 0.03 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 48 6 -0.01 -0.01 0.00 0.03 0.02 0.01 0.01 0.01 0.01 49 7 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.00 50 6 0.15 -0.02 0.00 0.04 0.01 0.00 0.05 -0.01 0.00 51 7 -0.03 -0.04 -0.01 -0.14 0.11 0.02 -0.06 0.05 0.01 52 6 -0.03 -0.01 0.00 0.21 -0.13 -0.03 0.08 -0.06 -0.01 53 6 0.05 0.06 0.01 -0.03 0.01 0.01 0.00 0.01 0.00 54 7 -0.06 -0.03 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.00 55 6 -0.02 0.01 0.00 0.06 -0.13 -0.02 0.02 -0.05 -0.01 56 6 0.02 0.00 0.00 0.00 0.09 0.01 0.01 0.04 0.01 57 6 0.00 -0.04 -0.01 0.03 0.04 0.00 0.01 0.01 0.00 58 6 -0.03 0.04 0.01 -0.05 0.01 0.01 -0.03 0.01 0.01 59 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.03 0.04 0.05 60 6 0.01 0.00 0.00 0.02 0.05 0.05 -0.05 -0.12 -0.14 61 6 0.00 0.00 0.00 -0.09 0.04 0.01 0.24 -0.12 -0.04 62 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.07 -0.01 0.02 63 6 0.00 0.00 0.00 0.02 0.02 0.03 -0.06 -0.05 -0.08 64 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.05 0.01 0.02 65 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.10 0.08 0.05 66 8 0.00 0.00 0.00 0.05 -0.04 -0.02 -0.13 0.10 0.06 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 71 7 -0.01 0.03 -0.07 0.01 -0.03 0.07 0.00 0.00 0.01 72 8 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.00 0.00 0.00 73 8 0.02 -0.03 0.02 -0.02 0.03 -0.02 0.00 0.01 0.00 74 1 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 75 1 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 76 1 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 77 1 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 78 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.00 -0.01 0.01 0.00 0.01 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 -0.01 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 -0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 87 1 -0.04 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.04 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.02 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 92 1 -0.36 -0.06 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 93 1 -0.22 -0.39 -0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 94 1 0.18 0.36 0.04 0.02 0.03 0.00 0.00 0.00 0.00 95 1 -0.19 0.37 0.10 -0.02 0.03 0.01 0.00 0.00 0.00 96 1 -0.06 0.09 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 97 1 0.04 -0.35 -0.04 -0.03 0.10 0.01 -0.02 0.10 0.01 98 1 -0.05 0.00 -0.02 0.05 -0.04 0.01 0.10 -0.05 0.02 99 1 -0.05 -0.05 -0.03 -0.15 -0.13 -0.07 -0.09 -0.06 -0.02 100 1 -0.01 -0.01 0.00 -0.23 0.38 0.07 -0.10 0.15 0.03 101 1 0.01 0.00 0.00 -0.59 0.07 0.06 -0.25 0.03 0.03 102 1 0.00 -0.03 -0.01 -0.12 -0.23 -0.02 -0.05 -0.09 -0.01 103 1 0.02 -0.06 -0.02 0.07 -0.21 -0.05 0.03 -0.09 -0.03 104 1 -0.02 0.00 0.00 -0.04 -0.02 -0.03 0.28 -0.01 0.07 105 1 0.01 0.00 0.00 0.13 -0.04 0.00 -0.35 0.11 -0.01 106 1 0.00 -0.01 0.00 0.11 -0.15 -0.12 -0.29 0.41 0.32 107 1 -0.01 0.00 -0.01 -0.04 -0.02 -0.03 0.11 0.06 0.10 108 1 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.06 0.06 109 1 -0.01 0.01 0.01 -0.01 0.04 0.04 0.04 -0.12 -0.11 110 1 -0.04 -0.03 -0.05 -0.01 -0.02 0.03 0.00 0.00 0.00 111 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 112 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 1347.0311 1352.5034 1360.4721 Red. masses -- 6.0727 3.3178 4.4090 Frc consts -- 6.4922 3.5758 4.8080 IR Inten -- 212.1282 25.5187 100.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 -0.06 0.01 -0.01 0.01 0.00 2 6 0.00 -0.03 0.01 0.01 0.13 -0.05 0.00 -0.02 0.01 3 6 0.02 -0.02 0.00 -0.11 0.07 0.01 0.02 -0.01 0.00 4 6 -0.02 0.02 0.00 0.11 -0.06 -0.01 -0.02 0.01 0.00 5 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.10 -0.03 0.04 0.02 0.01 -0.01 7 7 -0.01 0.02 0.00 0.02 -0.09 0.03 0.00 0.01 0.00 8 6 0.01 0.02 -0.01 -0.04 -0.04 0.03 0.00 0.01 0.00 9 7 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.01 0.01 0.00 0.11 -0.04 -0.01 -0.02 0.01 11 6 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 12 6 0.01 0.02 -0.01 0.08 -0.08 -0.02 0.00 0.02 0.00 13 6 -0.03 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.01 14 6 0.01 -0.02 0.00 -0.09 -0.02 0.06 0.02 0.00 -0.02 15 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 7 0.00 0.00 -0.01 0.04 0.03 0.00 -0.01 0.01 0.03 17 6 0.00 0.01 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 18 7 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 -0.01 0.09 -0.09 0.00 -0.01 0.01 20 6 0.00 -0.01 0.01 0.01 -0.08 0.08 0.00 0.01 -0.01 21 7 0.00 0.01 0.00 -0.06 0.07 0.00 0.01 -0.01 0.00 22 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.01 -0.05 -0.02 0.09 0.00 0.00 -0.01 24 6 0.00 0.01 0.00 -0.03 0.06 -0.02 0.00 0.00 0.00 25 6 0.01 -0.01 0.00 0.09 -0.09 -0.03 -0.01 0.01 0.00 26 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.04 -0.02 0.00 27 6 -0.01 -0.01 0.00 0.03 0.02 0.01 0.09 0.05 0.00 28 6 0.00 -0.01 -0.02 -0.01 0.01 0.04 -0.01 0.04 0.11 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 30 6 -0.01 -0.01 0.00 0.02 0.01 0.00 0.05 0.03 0.01 31 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.02 0.00 0.02 32 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.07 33 8 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.07 34 6 -0.02 -0.03 0.00 0.01 0.00 0.00 0.07 0.03 0.00 35 6 0.03 0.07 0.01 0.00 -0.01 0.00 -0.06 -0.12 -0.02 36 6 0.06 0.02 0.00 -0.01 0.00 0.00 -0.11 0.03 0.02 37 6 -0.06 -0.01 0.01 0.01 0.00 0.00 0.14 0.00 -0.02 38 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 39 6 0.04 -0.04 -0.01 -0.01 0.01 0.00 -0.08 0.09 0.03 40 7 -0.04 -0.03 0.00 0.00 0.01 0.00 0.05 0.08 0.01 41 6 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 42 7 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 43 6 0.03 0.02 0.02 0.00 -0.01 0.00 -0.05 -0.13 -0.03 44 6 -0.01 0.04 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 45 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.08 0.11 0.00 46 6 0.03 -0.02 0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 47 6 -0.03 0.02 -0.01 0.00 0.01 0.00 0.11 0.06 0.05 48 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 49 7 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.04 50 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.21 -0.03 0.01 51 7 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 52 6 0.00 0.06 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 53 6 0.06 -0.07 -0.02 0.00 0.00 0.00 0.11 0.03 0.00 54 7 -0.03 0.03 0.01 0.00 0.00 0.00 -0.10 -0.02 0.00 55 6 -0.04 0.05 0.01 0.00 0.00 0.00 -0.04 0.04 0.01 56 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.05 0.00 0.00 57 6 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.07 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.06 0.01 59 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.02 60 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 61 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 62 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 66 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 67 13 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 -0.01 0.03 -0.09 0.00 0.00 -0.01 0.00 0.01 -0.02 71 7 0.06 -0.18 0.41 0.00 -0.01 0.03 0.01 -0.03 0.07 72 8 0.09 -0.06 -0.12 0.01 0.00 -0.01 0.01 -0.01 -0.02 73 8 -0.14 0.19 -0.14 -0.01 0.01 -0.01 -0.02 0.03 -0.02 74 1 -0.06 0.05 0.00 0.17 -0.15 0.00 -0.02 0.02 0.00 75 1 0.00 0.09 -0.03 0.01 -0.30 0.11 0.00 0.04 -0.02 76 1 0.00 -0.06 0.03 0.01 0.22 -0.09 0.00 -0.04 0.02 77 1 -0.08 -0.04 0.04 0.27 0.13 -0.13 -0.05 -0.02 0.02 78 1 -0.03 -0.03 0.02 0.16 0.22 -0.13 -0.03 -0.04 0.02 79 1 -0.02 0.06 0.00 0.05 -0.08 0.00 0.00 0.00 0.00 80 1 0.01 -0.01 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 81 1 0.00 -0.01 0.02 0.02 0.04 -0.03 -0.02 -0.03 0.01 82 1 0.01 0.00 -0.01 0.22 -0.10 -0.18 -0.02 0.01 0.02 83 1 0.02 -0.02 -0.01 0.16 -0.15 -0.05 -0.01 0.01 0.00 84 1 0.03 0.00 -0.05 0.17 0.01 -0.26 -0.01 0.00 0.01 85 1 -0.01 0.02 -0.01 -0.06 0.15 -0.11 0.00 -0.01 0.01 86 1 -0.03 0.03 0.01 -0.19 0.19 0.05 0.01 -0.01 0.00 87 1 0.02 0.01 -0.01 0.02 -0.04 -0.10 -0.10 -0.01 0.09 88 1 0.00 0.00 0.01 0.01 -0.01 -0.02 0.03 -0.04 -0.12 89 1 0.02 0.02 0.03 -0.03 -0.04 -0.05 -0.12 -0.15 -0.20 90 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.10 -0.03 0.04 91 1 0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.05 0.00 0.05 92 1 -0.16 -0.03 0.02 0.01 0.00 0.00 0.16 0.03 -0.01 93 1 -0.11 -0.19 -0.02 0.01 0.02 0.00 0.14 0.23 0.03 94 1 0.07 0.14 0.02 -0.01 -0.02 0.00 -0.10 -0.21 -0.02 95 1 -0.09 0.15 0.04 0.01 -0.02 -0.01 0.17 -0.28 -0.08 96 1 -0.02 0.14 0.03 0.00 -0.02 0.00 -0.01 -0.36 -0.06 97 1 0.02 -0.13 -0.01 0.00 0.01 0.00 0.00 -0.12 -0.01 98 1 -0.09 0.03 -0.02 0.00 0.00 0.00 0.13 -0.07 0.03 99 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 100 1 0.16 -0.30 -0.06 0.01 -0.01 0.00 0.02 -0.06 0.00 101 1 0.24 -0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 102 1 0.07 0.15 0.01 0.00 0.01 0.00 0.04 0.06 -0.01 103 1 -0.15 0.28 0.10 -0.01 0.02 0.01 -0.04 0.03 0.01 104 1 0.13 -0.03 0.00 0.00 0.00 0.00 -0.30 0.08 0.02 105 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 -0.02 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 109 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.03 110 1 -0.06 -0.07 0.19 0.00 0.00 0.02 0.02 0.02 0.03 111 1 0.03 0.00 -0.07 0.00 0.00 -0.01 0.01 -0.03 -0.01 112 1 0.00 -0.06 -0.01 0.01 0.00 0.01 0.01 -0.02 0.01 113 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 238 239 240 A A A Frequencies -- 1364.7110 1365.5958 1368.4398 Red. masses -- 4.4782 4.4847 4.6262 Frc consts -- 4.9140 4.9276 5.1042 IR Inten -- 15.4302 7.1526 62.3526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 2 6 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 -0.02 0.01 3 6 -0.02 0.00 0.01 0.03 0.00 -0.01 0.02 0.00 -0.01 4 6 0.00 -0.03 0.01 -0.02 0.04 -0.01 -0.02 0.02 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 6 -0.02 0.00 0.01 0.04 0.01 -0.01 0.02 0.01 -0.01 7 7 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.02 -0.01 8 6 0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 9 7 -0.01 0.04 -0.01 0.01 -0.04 0.01 0.01 -0.01 0.00 10 6 0.11 -0.03 -0.05 -0.11 0.01 0.06 -0.02 -0.02 0.02 11 6 -0.06 0.15 -0.01 0.06 -0.15 0.02 0.01 -0.03 0.01 12 6 -0.08 -0.07 0.08 0.07 0.09 -0.08 0.01 0.04 -0.02 13 6 0.15 -0.03 -0.08 -0.15 0.03 0.07 -0.02 0.00 0.02 14 6 -0.03 0.12 -0.03 0.04 -0.10 0.01 0.02 -0.01 -0.02 15 6 -0.08 -0.12 0.09 0.08 0.12 -0.09 0.02 0.02 -0.02 16 7 -0.01 0.01 0.03 0.00 0.01 0.02 0.00 0.03 0.06 17 6 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 18 7 -0.02 0.03 -0.01 0.02 -0.03 0.01 0.01 -0.01 0.00 19 6 0.02 -0.05 0.03 -0.02 0.04 -0.02 -0.01 0.01 0.00 20 6 0.01 0.02 -0.04 -0.01 -0.01 0.03 0.00 0.00 0.00 21 7 0.02 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 23 6 0.02 0.01 -0.05 -0.02 -0.01 0.04 0.00 0.00 0.01 24 6 0.01 -0.03 0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 25 6 -0.04 0.04 0.02 0.03 -0.03 -0.01 0.00 0.00 0.00 26 6 -0.05 -0.02 0.00 -0.02 -0.02 -0.01 -0.09 -0.06 -0.01 27 6 0.10 0.05 0.01 0.05 0.03 0.01 0.20 0.11 0.03 28 6 -0.03 0.03 0.09 -0.01 0.02 0.06 -0.05 0.06 0.18 29 6 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.05 -0.01 0.01 30 6 0.05 0.03 0.02 0.03 0.02 0.01 0.10 0.06 0.03 31 6 -0.03 0.00 0.02 -0.02 0.00 0.01 -0.07 -0.01 0.05 32 6 0.01 -0.03 -0.07 0.00 -0.02 -0.04 0.01 -0.07 -0.15 33 8 0.00 -0.03 -0.06 0.00 -0.02 -0.04 -0.01 -0.07 -0.13 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 35 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.04 0.01 36 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 37 6 0.00 0.02 0.00 0.00 0.03 0.00 -0.05 -0.01 0.01 38 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 39 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.04 -0.01 40 7 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 41 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 42 7 -0.02 -0.03 0.00 -0.03 -0.03 0.00 0.02 0.01 0.00 43 6 0.10 -0.02 0.04 0.11 -0.03 0.04 -0.06 0.07 -0.02 44 6 -0.02 0.12 0.01 -0.02 0.14 0.01 0.02 -0.11 -0.01 45 6 -0.04 -0.08 -0.04 -0.06 -0.08 -0.04 0.09 -0.02 0.03 46 6 0.14 -0.08 0.03 0.16 -0.09 0.04 -0.10 0.06 -0.02 47 6 -0.05 0.11 0.00 -0.04 0.13 0.00 -0.03 -0.11 -0.03 48 6 -0.10 -0.08 -0.04 -0.11 -0.09 -0.05 0.09 0.07 0.04 49 7 -0.02 0.03 0.02 -0.02 0.03 0.02 0.01 0.01 0.01 50 6 -0.05 0.01 0.00 -0.04 0.00 0.00 -0.08 0.04 0.00 51 7 -0.01 0.04 0.01 -0.01 0.04 0.01 0.02 -0.03 0.00 52 6 0.04 0.00 0.00 0.04 -0.01 0.00 0.01 0.06 0.01 53 6 -0.03 -0.02 0.00 -0.03 0.00 0.00 -0.08 -0.03 0.00 54 7 0.02 0.00 0.00 0.02 0.00 0.00 0.05 0.02 0.01 55 6 0.02 -0.03 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.00 56 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.07 -0.02 0.00 57 6 0.01 0.03 0.00 0.01 0.03 0.00 0.02 0.06 0.01 58 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.01 59 6 -0.02 -0.02 -0.03 -0.03 -0.02 -0.03 0.02 0.00 0.01 60 6 0.03 0.00 0.01 0.03 0.01 0.02 -0.02 -0.02 -0.02 61 6 0.01 -0.02 -0.02 0.01 -0.03 -0.02 0.00 0.02 0.02 62 6 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 63 6 -0.01 0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 64 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 65 6 0.02 0.00 0.01 0.03 0.00 0.01 -0.02 0.01 0.00 66 8 -0.01 0.01 0.01 -0.02 0.01 0.01 0.01 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 70 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 71 7 0.00 -0.01 0.02 -0.01 0.02 -0.05 0.00 0.00 0.01 72 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 73 8 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.00 0.00 0.00 74 1 0.02 -0.01 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 75 1 0.00 -0.04 0.01 -0.01 0.07 -0.02 0.00 0.03 -0.01 76 1 0.01 0.04 -0.02 -0.01 -0.07 0.03 0.00 -0.04 0.02 77 1 0.08 0.05 -0.04 -0.12 -0.06 0.06 -0.06 -0.03 0.03 78 1 0.02 0.01 0.00 -0.04 -0.05 0.02 -0.03 -0.05 0.03 79 1 0.11 -0.31 0.02 -0.11 0.27 -0.02 -0.01 0.01 0.00 80 1 -0.25 0.07 0.13 0.22 -0.06 -0.11 0.01 -0.01 -0.01 81 1 0.13 0.17 -0.13 -0.15 -0.20 0.14 -0.05 -0.08 0.04 82 1 -0.07 0.05 0.07 0.05 -0.04 -0.05 0.00 0.00 0.00 83 1 -0.07 0.06 0.02 0.06 -0.05 -0.02 0.01 -0.01 0.00 84 1 -0.10 0.00 0.15 0.09 0.00 -0.13 0.02 0.00 -0.02 85 1 0.01 -0.03 0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 86 1 0.06 -0.07 -0.01 -0.05 0.05 0.01 -0.01 0.01 0.00 87 1 -0.06 -0.04 0.05 -0.07 0.01 0.06 -0.16 -0.04 0.11 88 1 0.03 -0.04 -0.11 0.01 -0.02 -0.05 0.06 -0.07 -0.21 89 1 -0.12 -0.14 -0.18 -0.06 -0.08 -0.10 -0.23 -0.28 -0.37 90 1 -0.09 -0.02 0.04 -0.04 -0.01 0.02 -0.17 -0.04 0.07 91 1 -0.05 0.00 0.05 -0.02 0.00 0.02 -0.08 0.00 0.08 92 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 93 1 0.01 0.01 0.00 0.02 0.03 0.00 -0.04 -0.06 -0.01 94 1 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.03 0.06 0.01 95 1 0.02 -0.04 -0.01 0.03 -0.06 -0.02 -0.06 0.11 0.03 96 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.11 0.02 97 1 0.03 -0.14 -0.02 0.04 -0.20 -0.02 -0.04 0.30 0.02 98 1 -0.24 0.08 -0.04 -0.27 0.09 -0.04 0.17 -0.05 0.03 99 1 0.14 0.11 0.05 0.17 0.13 0.06 -0.16 -0.11 -0.05 100 1 -0.02 0.04 0.01 -0.05 0.08 0.01 0.04 -0.05 -0.02 101 1 -0.06 0.01 0.01 -0.10 0.01 0.01 0.16 -0.01 -0.01 102 1 -0.03 -0.04 0.00 -0.03 -0.05 0.00 -0.01 0.00 0.01 103 1 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.03 0.07 0.02 104 1 0.30 -0.10 0.00 0.32 -0.11 0.00 -0.03 0.02 0.00 105 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 106 1 -0.01 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 107 1 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 0.01 0.00 0.00 108 1 -0.08 0.03 0.00 -0.09 0.03 0.00 0.02 -0.01 0.00 109 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.03 110 1 0.02 0.01 0.01 0.03 0.03 -0.02 0.00 0.00 -0.02 111 1 0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 112 1 0.02 -0.01 0.01 0.01 0.01 0.01 0.04 -0.01 0.03 113 1 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.03 -0.03 241 242 243 A A A Frequencies -- 1377.0311 1386.1998 1392.4438 Red. masses -- 5.1395 4.8876 4.6484 Frc consts -- 5.7419 5.5335 5.3101 IR Inten -- 6.3604 75.4253 57.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.12 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.07 -0.02 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.09 0.05 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.13 -0.10 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.08 -0.03 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.04 0.06 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.02 0.03 8 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.18 0.07 -0.08 9 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.04 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.02 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.05 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 -0.16 0.02 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.06 0.00 16 7 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.10 -0.01 0.14 18 7 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.07 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 -0.10 0.09 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 -0.06 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.06 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.01 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.02 -0.11 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.08 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 26 6 0.00 0.00 0.00 0.03 0.02 0.00 0.01 0.00 0.00 27 6 0.00 0.00 0.00 -0.07 -0.04 -0.01 -0.01 -0.01 0.01 28 6 0.00 0.00 0.00 0.04 0.02 0.00 0.03 0.04 0.04 29 6 0.00 0.00 0.00 -0.01 0.02 0.05 -0.03 0.01 0.06 30 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.01 -0.01 -0.02 31 6 0.00 0.00 0.00 0.05 0.01 -0.03 0.03 0.01 -0.02 32 6 0.00 0.00 0.00 -0.02 0.01 0.05 -0.02 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 34 6 0.00 0.00 0.00 0.06 -0.01 -0.01 -0.01 0.00 0.00 35 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.01 0.00 36 6 0.00 0.00 0.00 -0.02 0.06 0.01 0.00 -0.01 0.00 37 6 0.00 -0.01 0.00 0.09 0.01 -0.01 -0.01 0.00 0.00 38 6 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.01 0.00 39 6 0.00 0.00 0.00 -0.05 0.06 0.02 0.01 -0.01 0.00 40 7 0.00 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 41 6 -0.01 0.00 0.00 0.04 -0.06 -0.02 -0.01 0.01 0.00 42 7 0.01 0.01 0.00 -0.05 0.01 0.01 0.01 0.00 0.00 43 6 -0.04 0.01 -0.02 0.03 -0.06 0.01 0.00 0.01 0.00 44 6 0.00 -0.05 -0.01 -0.05 0.00 -0.03 0.01 0.00 0.00 45 6 0.04 0.03 0.02 0.06 0.07 0.05 -0.01 -0.01 -0.01 46 6 -0.04 0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 47 6 0.01 -0.03 -0.01 -0.02 0.04 -0.01 0.00 0.00 0.00 48 6 0.04 0.02 0.02 0.02 0.02 0.01 0.00 0.00 0.00 49 7 0.00 0.03 0.03 -0.03 0.03 0.03 0.01 0.00 0.00 50 6 0.00 0.02 0.00 0.12 0.13 0.02 -0.02 -0.01 0.00 51 7 0.00 -0.03 0.00 -0.05 -0.17 -0.03 0.01 0.02 0.00 52 6 0.00 0.03 0.01 0.06 0.20 0.03 0.00 -0.02 0.00 53 6 -0.02 0.00 0.00 -0.18 0.06 0.02 0.01 -0.01 0.00 54 7 0.01 0.00 0.00 0.00 -0.05 -0.01 0.00 0.01 0.00 55 6 0.01 0.00 0.00 0.06 -0.10 -0.02 0.00 0.01 0.00 56 6 -0.02 -0.01 0.00 -0.20 -0.03 0.01 0.02 0.00 0.00 57 6 0.01 0.01 0.00 0.12 0.13 0.00 -0.01 -0.01 0.00 58 6 0.01 -0.01 0.00 0.05 -0.10 -0.02 0.00 0.01 0.00 59 6 -0.06 -0.06 -0.08 -0.01 -0.02 -0.03 0.00 0.00 0.00 60 6 0.05 0.18 0.20 0.02 -0.03 -0.02 0.00 0.00 0.00 61 6 0.01 -0.16 -0.16 0.01 0.01 0.01 0.00 0.00 0.00 62 6 0.27 -0.09 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 63 6 -0.10 0.10 0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 64 6 -0.18 -0.08 -0.15 0.02 0.02 0.02 0.00 0.00 0.00 65 6 0.18 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 66 8 -0.08 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.17 0.16 -0.01 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.02 76 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.12 -0.04 77 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.24 0.12 -0.12 78 1 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.15 -0.04 79 1 0.00 0.00 0.00 -0.01 0.04 0.00 -0.18 0.42 -0.03 80 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.17 0.09 0.07 81 1 0.00 0.00 0.00 0.01 0.03 -0.01 0.02 0.14 -0.08 82 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.11 0.13 0.05 83 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.09 0.09 0.02 84 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.14 0.00 0.21 85 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.14 -0.09 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 87 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.06 0.05 0.07 88 1 0.00 0.00 0.00 0.03 -0.01 -0.04 0.05 -0.03 -0.11 89 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.08 -0.10 90 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.07 -0.03 0.01 91 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 -0.02 -0.03 92 1 0.00 0.00 0.00 -0.08 -0.02 0.01 0.02 0.00 0.00 93 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.00 0.00 0.00 95 1 -0.01 0.01 0.00 0.08 -0.14 -0.04 -0.01 0.02 0.01 96 1 0.00 -0.01 0.00 -0.03 -0.08 -0.01 0.00 0.01 0.00 97 1 -0.01 -0.01 0.00 -0.03 -0.21 -0.03 0.00 0.04 0.00 98 1 0.05 -0.02 0.00 -0.06 -0.02 -0.02 0.01 0.00 0.01 99 1 -0.05 -0.06 -0.03 -0.23 -0.18 -0.10 0.03 0.02 0.01 100 1 0.02 -0.03 -0.01 0.07 -0.12 -0.04 0.00 0.01 0.00 101 1 0.08 0.00 -0.01 0.38 -0.01 -0.04 -0.03 0.00 0.00 102 1 0.00 -0.01 0.00 -0.09 -0.26 0.00 0.01 0.03 0.00 103 1 0.00 0.01 0.00 0.02 -0.04 -0.01 -0.01 0.01 0.01 104 1 -0.07 -0.06 -0.08 0.39 -0.12 0.01 -0.06 0.02 0.00 105 1 -0.48 0.12 -0.04 0.06 -0.02 0.00 -0.01 0.00 0.00 106 1 -0.18 0.23 0.18 0.02 -0.04 -0.04 0.00 0.01 0.00 107 1 0.19 0.18 0.25 -0.07 -0.05 -0.07 0.01 0.01 0.01 108 1 0.05 0.02 0.04 -0.11 0.03 -0.01 0.02 0.00 0.00 109 1 -0.18 0.21 0.15 0.03 -0.04 -0.03 0.00 0.00 0.00 110 1 -0.01 0.00 0.00 0.02 0.02 0.01 0.00 0.00 -0.01 111 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 113 1 0.00 0.00 0.00 -0.03 0.02 -0.02 0.01 0.01 -0.01 244 245 246 A A A Frequencies -- 1395.6830 1401.1915 1402.6596 Red. masses -- 4.2024 2.3990 6.1467 Frc consts -- 4.8231 2.7751 7.1252 IR Inten -- 15.4306 18.9351 43.0969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.12 0.03 0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 3 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.11 -0.04 4 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.07 0.11 -0.02 5 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.09 0.03 6 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.10 0.03 -0.04 7 7 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 0.00 8 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.21 0.01 0.06 9 7 0.02 -0.01 0.00 0.00 0.00 0.00 0.13 -0.12 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.13 0.16 0.02 11 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.08 0.00 -0.05 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.04 -0.18 0.03 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 14 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 -0.03 16 7 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.00 -0.03 0.00 0.00 -0.01 -0.09 -0.07 0.22 18 7 0.00 -0.01 0.02 0.00 0.00 0.00 -0.04 0.14 -0.11 19 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.07 -0.13 0.07 20 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.10 -0.08 -0.05 21 7 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.06 -0.05 22 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.08 0.08 0.02 23 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.07 0.02 -0.13 24 6 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.13 25 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 -0.02 26 6 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.14 -0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.15 0.11 0.09 0.01 0.01 0.01 0.00 0.00 0.00 29 6 -0.10 0.07 0.26 -0.01 0.01 0.03 0.00 0.00 0.01 30 6 0.00 -0.05 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 31 6 0.18 0.04 -0.10 0.02 0.00 -0.01 0.00 0.00 0.00 32 6 -0.11 0.00 0.11 -0.01 0.00 0.01 0.00 0.00 0.00 33 8 0.00 -0.06 -0.11 0.00 -0.01 -0.02 0.00 0.00 0.00 34 6 -0.03 0.01 0.01 0.06 -0.01 -0.01 0.00 0.00 0.00 35 6 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 36 6 0.00 -0.03 -0.01 0.00 0.06 0.01 0.00 0.00 0.00 37 6 -0.04 0.00 0.00 0.07 0.01 -0.01 0.00 0.00 0.00 38 6 0.01 0.02 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 39 6 0.02 -0.03 -0.01 -0.04 0.05 0.01 0.00 0.00 0.00 40 7 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 41 6 -0.02 0.03 0.01 0.04 -0.06 -0.01 0.00 0.00 0.00 42 7 0.02 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 43 6 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 44 6 0.01 0.00 0.01 -0.02 -0.04 -0.02 0.00 0.00 0.00 45 6 -0.02 -0.03 -0.02 0.07 0.05 0.03 0.00 0.00 0.00 46 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 0.00 0.00 48 6 -0.01 -0.01 0.00 0.05 0.05 0.02 0.00 0.00 0.00 49 7 0.01 -0.02 -0.01 -0.07 0.08 0.06 0.00 0.00 0.00 50 6 -0.02 -0.02 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 51 7 0.00 0.03 0.00 0.03 0.02 0.00 0.00 0.00 0.00 52 6 0.00 -0.02 0.00 -0.05 -0.08 -0.01 0.00 0.00 0.00 53 6 0.01 -0.01 0.00 0.07 -0.03 -0.01 0.00 0.00 0.00 54 7 0.00 0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 55 6 0.00 0.01 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 56 6 0.01 0.00 0.00 0.08 0.01 -0.01 0.00 0.00 0.00 57 6 -0.01 -0.01 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 59 6 0.01 0.01 0.01 -0.05 -0.05 -0.07 0.00 0.00 0.00 60 6 -0.01 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 61 6 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 62 6 0.01 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 63 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 64 6 0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.04 -0.03 0.00 0.00 0.00 0.00 0.24 -0.21 0.00 75 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.03 -0.10 0.03 76 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 77 1 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.14 -0.08 0.07 78 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.13 0.11 -0.10 79 1 0.03 -0.08 0.01 0.00 0.00 0.00 0.06 0.08 -0.06 80 1 0.05 -0.02 -0.02 0.00 0.00 0.00 0.19 -0.02 -0.13 81 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.12 0.12 -0.12 82 1 0.02 -0.03 -0.01 0.00 0.00 0.00 0.13 0.02 -0.12 83 1 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 84 1 0.03 0.00 -0.05 0.00 0.00 -0.01 -0.13 0.00 0.19 85 1 0.02 -0.04 0.03 0.00 -0.01 0.01 -0.10 0.29 -0.21 86 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.09 0.10 0.00 87 1 0.11 0.00 -0.10 0.01 0.00 -0.02 0.01 0.00 -0.02 88 1 0.21 -0.12 -0.46 0.02 -0.02 -0.06 0.01 0.00 -0.02 89 1 -0.18 -0.25 -0.34 -0.03 -0.04 -0.05 -0.01 -0.01 -0.01 90 1 -0.31 -0.14 0.03 -0.04 -0.02 0.01 -0.01 0.00 0.00 91 1 -0.05 -0.06 -0.07 -0.01 -0.01 -0.01 0.00 0.00 -0.01 92 1 0.06 0.01 -0.01 -0.14 -0.02 0.01 0.00 0.00 0.00 93 1 0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.01 0.00 94 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 95 1 -0.02 0.04 0.01 0.04 -0.07 -0.02 0.00 0.00 0.00 96 1 0.01 0.00 0.00 -0.03 0.04 0.01 0.00 -0.01 0.00 97 1 0.01 0.08 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 98 1 0.04 -0.01 0.02 -0.12 0.05 -0.05 0.00 0.00 0.00 99 1 0.07 0.05 0.03 -0.17 -0.12 -0.07 -0.01 -0.01 0.00 100 1 -0.01 0.01 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 101 1 -0.04 0.00 0.00 -0.11 0.01 0.01 -0.01 0.00 0.00 102 1 0.01 0.03 0.00 0.05 0.14 0.01 0.00 0.01 0.00 103 1 -0.01 0.02 0.01 -0.02 0.06 0.02 0.00 0.00 0.00 104 1 -0.17 0.06 0.00 0.75 -0.25 -0.01 0.05 -0.02 0.00 105 1 -0.01 0.01 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 106 1 -0.01 0.01 0.01 0.02 -0.07 -0.06 0.00 -0.01 0.00 107 1 0.03 0.02 0.03 -0.14 -0.07 -0.12 -0.01 -0.01 -0.01 108 1 0.05 -0.01 0.00 -0.21 0.06 -0.01 -0.01 0.00 0.00 109 1 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 110 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 1409.4292 1427.6034 1431.8751 Red. masses -- 3.1821 2.0701 2.5599 Frc consts -- 3.7244 2.4858 3.0923 IR Inten -- 6.3593 35.6885 3.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.14 -0.08 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 3 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.06 0.03 4 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.03 -0.09 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.03 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.02 7 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 0.11 -0.06 8 6 0.00 0.00 0.00 -0.02 0.03 0.00 -0.09 -0.01 0.03 9 7 0.00 0.00 0.00 0.02 -0.03 0.00 0.05 -0.01 -0.01 10 6 0.00 0.00 0.00 -0.04 0.04 0.01 -0.06 0.00 0.04 11 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.03 -0.02 12 6 0.00 0.00 0.00 -0.04 -0.07 0.05 0.01 -0.04 0.01 13 6 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.03 -0.01 0.02 14 6 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 0.07 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.03 -0.03 -0.01 16 7 0.00 0.00 0.00 -0.03 -0.05 -0.08 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.03 0.06 0.05 -0.01 -0.04 18 7 0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 0.01 0.02 19 6 0.00 0.00 0.00 -0.04 0.06 -0.02 0.04 -0.03 -0.01 20 6 0.00 0.00 0.00 -0.04 0.03 0.04 0.02 -0.02 -0.01 21 7 0.00 0.00 0.00 0.07 -0.04 -0.05 -0.06 0.04 0.04 22 6 0.00 0.00 0.00 0.05 -0.05 -0.01 -0.04 0.04 0.01 23 6 0.00 0.00 0.00 -0.02 -0.02 0.05 0.01 0.01 -0.02 24 6 0.00 0.00 0.00 -0.01 0.08 -0.09 0.01 -0.05 0.05 25 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.02 -0.02 26 6 0.00 0.00 0.00 0.05 0.04 0.01 0.03 0.02 0.01 27 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.01 0.01 28 6 0.00 0.00 0.00 -0.01 0.01 0.03 -0.01 0.00 0.01 29 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 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 -0.02 -0.01 0.00 -0.01 -0.01 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 33 8 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 34 6 -0.15 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 35 6 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.04 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.12 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.06 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.08 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 7 0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 6 -0.12 0.10 0.03 0.01 0.00 0.00 0.01 -0.01 0.00 42 7 0.11 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 43 6 -0.09 -0.06 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 44 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.02 0.03 0.00 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 0.10 0.06 0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 48 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 7 -0.08 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.04 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 51 7 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 -0.06 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.36 0.25 0.02 75 1 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 0.16 -0.05 76 1 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.12 0.05 77 1 0.00 0.00 0.00 0.02 0.01 -0.01 -0.10 -0.01 0.04 78 1 0.00 -0.01 0.00 0.02 0.03 -0.02 -0.16 -0.40 0.20 79 1 0.00 0.00 0.00 0.01 0.08 -0.04 0.08 -0.09 0.00 80 1 0.00 0.00 0.00 0.13 0.01 -0.08 0.20 -0.07 -0.10 81 1 0.00 0.00 0.00 0.11 0.15 -0.11 0.05 -0.01 -0.02 82 1 0.00 0.00 0.00 -0.25 0.16 0.17 0.22 -0.14 -0.14 83 1 0.00 0.00 0.00 -0.06 0.05 0.03 0.08 -0.07 -0.03 84 1 0.00 0.00 0.00 -0.02 -0.02 0.06 0.04 0.01 -0.08 85 1 0.00 0.00 0.00 0.07 -0.25 0.22 -0.03 0.15 -0.14 86 1 0.00 0.00 0.00 0.09 -0.11 0.00 -0.03 0.05 -0.01 87 1 -0.01 0.00 0.02 -0.30 0.19 0.64 -0.14 0.09 0.35 88 1 -0.01 0.01 0.03 0.00 0.01 0.02 0.01 0.00 0.00 89 1 0.01 0.02 0.02 0.02 0.01 0.01 0.01 0.01 0.00 90 1 0.02 0.01 0.00 0.09 0.03 -0.03 0.04 0.01 -0.02 91 1 0.00 0.00 0.00 0.05 -0.03 -0.12 0.03 -0.02 -0.07 92 1 0.38 0.05 -0.04 0.01 0.00 0.00 0.02 0.00 0.00 93 1 0.09 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 95 1 -0.04 0.10 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 96 1 0.03 -0.31 -0.05 0.00 -0.01 0.00 -0.01 -0.02 0.00 97 1 0.03 -0.07 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 98 1 0.10 -0.06 0.02 0.00 0.00 0.00 -0.02 0.01 0.00 99 1 0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 100 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 101 1 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 102 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 103 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 104 1 0.58 -0.20 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 105 1 0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.03 -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 107 1 -0.15 -0.08 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 108 1 -0.21 0.05 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 109 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 111 1 -0.01 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 -0.01 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 1433.5596 1434.6612 1464.2759 Red. masses -- 3.6652 1.9995 1.7663 Frc consts -- 4.4379 2.4248 2.2314 IR Inten -- 6.5675 19.2976 77.6182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 0.04 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.07 0.00 -0.02 0.00 0.00 0.00 9 7 0.00 0.00 0.00 -0.04 0.02 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.02 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.04 -0.01 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 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 16 7 0.00 0.01 0.01 -0.02 -0.05 -0.09 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.04 0.03 -0.08 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 21 7 0.01 0.00 0.00 -0.06 0.03 0.05 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 -0.06 0.05 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 26 6 -0.01 -0.01 0.00 0.06 0.04 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 -0.01 0.01 0.04 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.01 0.01 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 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 34 6 -0.16 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 35 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.03 -0.08 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 37 6 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 38 6 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 40 7 -0.02 0.15 0.03 0.00 0.00 0.00 -0.01 0.02 0.00 41 6 0.19 -0.07 -0.04 0.01 0.00 0.00 0.03 -0.03 -0.01 42 7 -0.13 0.01 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 43 6 0.14 -0.08 0.06 0.00 0.00 0.00 -0.01 0.01 0.00 44 6 -0.07 -0.01 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 45 6 0.05 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.03 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 -0.10 -0.08 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 48 6 -0.03 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 7 0.04 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 50 6 0.00 0.09 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 51 7 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 52 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 53 6 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 54 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 56 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 57 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 6 0.03 0.00 0.01 0.00 0.00 0.00 0.03 0.03 0.04 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 -0.04 61 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 62 6 0.01 0.01 0.01 0.00 0.00 0.00 0.04 -0.05 -0.04 63 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.08 0.10 0.07 64 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 65 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.11 -0.04 0.00 66 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.02 -0.01 0.00 0.18 -0.12 -0.01 0.00 0.00 0.00 75 1 0.00 -0.01 0.00 0.02 -0.08 0.02 0.00 0.00 0.00 76 1 0.00 0.01 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.06 0.01 -0.02 0.00 0.00 0.00 78 1 0.01 0.02 -0.01 0.08 0.21 -0.09 0.00 0.00 0.00 79 1 -0.01 0.01 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 80 1 -0.01 0.00 0.01 -0.05 0.01 0.04 0.00 0.00 0.00 81 1 -0.01 -0.01 0.00 -0.03 -0.01 0.04 0.00 0.00 0.00 82 1 -0.02 0.01 0.01 0.20 -0.15 -0.13 0.00 0.00 0.00 83 1 -0.01 0.01 0.00 0.06 -0.05 -0.02 0.00 0.00 0.00 84 1 0.00 0.00 0.01 0.04 0.02 -0.08 0.00 0.00 0.00 85 1 0.00 -0.01 0.01 -0.04 0.16 -0.15 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.05 0.06 -0.01 0.00 0.00 0.00 87 1 0.04 -0.03 -0.10 -0.30 0.19 0.67 0.00 0.00 -0.01 88 1 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 89 1 -0.01 -0.01 -0.01 0.04 0.03 0.02 0.00 0.00 0.00 90 1 -0.02 -0.01 0.01 0.13 0.04 -0.05 0.00 0.00 0.00 91 1 -0.01 0.00 0.02 0.07 -0.04 -0.16 0.00 0.00 0.00 92 1 0.46 0.02 -0.05 0.02 0.00 0.00 0.04 0.00 -0.01 93 1 0.13 0.17 0.01 0.01 0.01 0.00 0.01 0.01 0.00 94 1 -0.03 -0.09 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 95 1 0.09 -0.07 -0.03 0.00 0.00 0.00 0.02 -0.02 -0.01 96 1 -0.10 -0.40 -0.07 0.00 -0.01 0.00 -0.02 -0.04 -0.01 97 1 -0.12 0.16 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 98 1 -0.30 0.13 -0.08 -0.01 0.00 0.00 0.01 0.00 0.00 99 1 -0.23 -0.07 -0.07 -0.01 0.00 0.00 0.03 0.02 0.01 100 1 -0.04 0.07 0.02 0.00 0.00 0.00 0.02 -0.03 -0.01 101 1 -0.06 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 102 1 0.03 0.07 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 103 1 -0.04 0.07 0.02 0.00 0.01 0.00 0.02 -0.03 -0.01 104 1 -0.13 0.06 -0.02 0.00 0.00 0.00 -0.10 0.06 0.03 105 1 -0.02 0.02 0.01 0.00 0.00 0.00 -0.03 -0.04 -0.05 106 1 -0.02 0.05 0.05 0.00 0.00 0.00 0.08 -0.26 -0.24 107 1 0.07 0.04 0.07 0.00 0.00 0.00 -0.18 -0.13 -0.20 108 1 0.09 -0.02 0.01 0.00 0.00 0.00 -0.34 0.09 -0.02 109 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.32 -0.53 -0.43 110 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 1465.8730 1466.9300 1472.4009 Red. masses -- 3.4152 3.7293 3.4373 Frc consts -- 4.3238 4.7282 4.3906 IR Inten -- 207.8324 121.7326 49.5591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.07 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.04 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.09 0.12 -0.08 0.01 0.00 0.00 0.00 0.01 0.00 9 7 -0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.13 -0.01 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.07 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.10 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.06 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.14 0.03 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 7 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.11 -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.04 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 7 -0.04 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.04 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 28 6 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 29 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 30 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.07 0.03 0.00 0.00 -0.03 -0.01 35 6 0.00 0.00 0.00 -0.04 -0.02 0.00 0.04 0.03 0.00 36 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.08 0.03 0.01 37 6 0.00 0.00 0.00 -0.01 0.07 0.01 0.04 -0.07 -0.02 38 6 0.00 0.00 0.00 -0.03 -0.03 0.00 0.04 0.06 0.01 39 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.04 0.00 0.01 40 7 0.00 0.00 0.00 0.03 -0.11 -0.02 0.03 0.05 0.00 41 6 0.01 0.00 0.00 -0.11 0.17 0.03 -0.10 -0.09 0.00 42 7 0.00 0.00 0.00 0.06 -0.05 -0.01 0.06 0.04 0.00 43 6 0.00 0.00 0.00 0.08 -0.06 0.03 -0.06 0.01 -0.03 44 6 0.00 0.00 0.00 -0.03 -0.05 -0.02 -0.04 0.05 -0.01 45 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.19 -0.02 0.07 46 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.04 -0.10 -0.03 47 6 0.01 0.00 0.00 -0.04 -0.01 -0.02 -0.10 0.21 0.00 48 6 0.00 0.00 0.00 -0.03 0.02 -0.01 0.08 -0.04 0.03 49 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 -0.02 50 6 0.00 -0.01 0.00 0.03 0.23 0.03 -0.12 0.03 -0.01 51 7 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.04 0.01 0.00 52 6 0.00 0.00 0.00 -0.11 -0.03 0.00 -0.06 -0.04 0.00 53 6 0.00 0.00 0.00 0.13 0.07 0.00 0.02 0.02 0.00 54 7 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.02 0.00 0.00 55 6 0.00 0.00 0.00 0.06 -0.07 -0.02 0.03 -0.02 -0.01 56 6 0.00 0.00 0.00 0.04 0.06 0.01 0.02 0.03 0.00 57 6 0.00 0.00 0.00 -0.06 -0.02 0.00 -0.04 -0.01 0.01 58 6 0.00 0.00 0.00 0.01 -0.07 -0.01 0.04 -0.05 -0.01 59 6 0.00 0.00 0.00 0.02 0.01 0.01 0.06 0.02 0.03 60 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.02 -0.03 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 62 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 0.01 63 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 65 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.02 0.02 0.01 66 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 74 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.03 0.17 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 76 1 0.01 0.26 -0.10 0.00 0.01 -0.01 0.00 0.01 0.00 77 1 0.19 0.10 -0.10 0.01 0.00 0.00 0.01 0.00 0.00 78 1 0.06 0.20 -0.09 0.00 0.01 0.00 0.00 0.01 0.00 79 1 0.08 0.05 -0.06 0.01 -0.01 0.00 0.00 0.01 0.00 80 1 0.30 -0.01 -0.19 0.01 0.00 -0.01 0.00 0.00 0.00 81 1 0.21 0.21 -0.21 0.01 0.01 -0.01 0.00 0.00 0.00 82 1 0.13 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.16 -0.15 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 84 1 0.11 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.11 -0.10 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 87 1 0.11 -0.07 -0.22 0.00 0.00 0.00 0.01 -0.01 -0.01 88 1 -0.03 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.03 89 1 -0.07 -0.05 -0.04 -0.01 -0.01 -0.01 0.02 0.02 0.02 90 1 -0.17 -0.05 0.06 -0.01 0.00 0.00 0.01 0.01 0.00 91 1 -0.08 0.04 0.16 0.00 0.00 0.00 0.00 0.01 0.02 92 1 0.00 0.00 0.00 -0.17 0.03 0.03 -0.02 -0.04 0.00 93 1 0.00 -0.01 0.00 -0.01 0.06 0.01 -0.08 -0.20 -0.03 94 1 0.00 -0.01 0.00 0.07 0.17 0.02 -0.13 -0.25 -0.03 95 1 0.00 0.00 0.00 -0.12 0.17 0.05 0.06 -0.15 -0.03 96 1 0.00 0.00 0.00 0.09 0.26 0.05 0.00 -0.15 -0.01 97 1 0.00 0.00 0.00 -0.08 0.21 0.01 0.06 -0.50 -0.07 98 1 0.01 0.00 0.00 -0.14 0.06 -0.03 0.04 -0.16 -0.02 99 1 0.01 0.01 0.01 -0.09 -0.02 -0.05 -0.16 -0.25 -0.09 100 1 0.01 -0.01 0.00 -0.19 0.35 0.07 -0.08 0.16 0.03 101 1 0.01 0.00 0.00 -0.19 0.06 0.02 -0.09 0.03 0.01 102 1 0.00 -0.01 0.00 0.04 0.18 0.03 0.03 0.14 0.02 103 1 0.01 -0.02 -0.01 -0.22 0.35 0.09 -0.11 0.21 0.06 104 1 0.01 0.00 0.00 -0.06 0.03 0.00 -0.22 0.06 0.03 105 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 106 1 0.00 0.01 0.01 0.02 -0.06 -0.05 -0.01 0.04 0.04 107 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.09 0.05 0.09 108 1 0.01 0.00 0.00 -0.07 0.02 0.00 0.07 0.00 0.02 109 1 -0.01 0.02 0.02 0.09 -0.15 -0.13 0.05 -0.09 -0.08 110 1 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.01 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 112 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.01 0.00 113 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 1484.7065 1489.6796 1491.1287 Red. masses -- 2.7525 3.2677 2.6991 Frc consts -- 3.5749 4.2725 3.5360 IR Inten -- 37.4742 96.0267 18.2275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.04 0.02 -0.02 2 6 -0.02 0.09 -0.03 0.00 0.00 0.00 0.01 -0.10 0.03 3 6 0.11 -0.05 -0.02 0.00 0.00 0.00 -0.10 0.06 0.01 4 6 -0.09 -0.03 0.04 0.00 0.00 0.00 0.08 0.03 -0.04 5 6 0.01 0.11 -0.04 0.00 0.00 0.00 -0.01 -0.11 0.05 6 6 0.04 -0.04 0.00 0.00 0.00 0.00 -0.03 0.05 -0.01 7 7 -0.03 0.02 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 8 6 0.06 -0.07 0.01 0.00 0.00 0.00 -0.04 0.02 0.01 9 7 -0.02 0.05 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 10 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.04 -0.05 -0.01 11 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 0.02 12 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.03 0.07 -0.05 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 14 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.05 0.02 0.02 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 16 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 17 6 0.04 -0.08 0.05 0.00 0.00 0.00 -0.01 -0.04 0.06 18 7 -0.03 0.05 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 19 6 0.06 0.01 -0.10 0.00 0.00 0.00 0.04 0.01 -0.07 20 6 0.01 -0.09 0.10 0.00 0.00 0.00 0.02 -0.08 0.07 21 7 -0.01 0.03 -0.03 0.00 0.00 0.00 0.01 0.02 -0.04 22 6 -0.10 0.08 0.04 0.00 0.00 0.00 -0.08 0.06 0.03 23 6 0.03 -0.05 0.03 0.00 0.00 0.00 0.03 -0.04 0.01 24 6 0.03 0.00 -0.05 0.00 0.00 0.00 0.02 0.01 -0.04 25 6 -0.08 0.09 0.00 0.00 0.00 0.00 -0.06 0.07 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 27 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.02 -0.04 28 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.04 29 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 30 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.02 -0.04 31 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.01 32 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.03 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 34 6 0.00 0.00 0.00 0.03 0.03 0.00 -0.01 0.02 0.00 35 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.02 -0.04 0.00 36 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.00 -0.01 37 6 0.00 0.00 0.00 -0.01 0.04 0.01 -0.03 0.03 0.01 38 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 39 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 0.01 0.00 40 7 0.00 0.00 0.00 0.03 -0.04 -0.01 -0.01 0.00 0.00 41 6 0.00 0.00 0.00 -0.10 0.10 0.02 0.02 0.01 0.00 42 7 0.00 0.00 0.00 0.06 -0.02 -0.01 0.00 -0.01 0.00 43 6 0.00 0.00 0.00 0.07 -0.11 0.02 -0.02 -0.01 -0.01 44 6 0.00 0.00 0.00 -0.07 -0.02 -0.04 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.08 0.10 0.05 0.02 0.00 0.01 46 6 0.00 0.00 0.00 0.03 -0.07 0.00 -0.01 -0.01 -0.01 47 6 0.00 0.00 0.00 -0.09 0.04 -0.02 0.00 0.03 0.00 48 6 0.00 0.00 0.00 0.02 0.04 0.01 0.01 -0.01 0.00 49 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.01 -0.01 0.00 51 7 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.01 0.00 52 6 0.00 0.00 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 53 6 0.00 0.00 0.00 -0.05 -0.13 -0.02 -0.01 0.00 0.00 54 7 0.00 0.00 0.00 0.02 0.04 0.01 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.10 0.11 0.02 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.03 -0.06 -0.01 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.04 -0.04 -0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.06 0.15 0.03 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 71 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 74 1 0.11 -0.13 0.01 0.00 0.00 0.00 -0.13 0.14 -0.01 75 1 -0.01 -0.36 0.14 0.00 -0.01 0.00 0.01 0.37 -0.14 76 1 0.01 -0.36 0.13 0.00 -0.01 0.00 -0.01 0.34 -0.13 77 1 -0.10 -0.11 0.07 0.00 0.00 0.00 0.07 0.10 -0.06 78 1 -0.01 0.08 -0.01 0.00 0.00 0.00 -0.01 -0.13 0.04 79 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.07 0.03 80 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.13 -0.01 0.08 81 1 0.01 0.02 -0.02 0.00 0.01 0.00 -0.10 -0.12 0.11 82 1 -0.04 0.09 0.02 0.00 -0.01 0.00 -0.09 0.11 0.04 83 1 0.30 -0.30 -0.07 -0.01 0.01 0.00 0.22 -0.22 -0.04 84 1 0.13 -0.05 -0.13 0.00 0.00 0.00 0.07 -0.04 -0.05 85 1 0.08 -0.16 0.09 0.00 0.01 0.00 0.06 -0.15 0.10 86 1 0.32 -0.30 -0.10 -0.01 0.01 0.00 0.24 -0.24 -0.07 87 1 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.00 0.01 88 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 0.01 0.00 89 1 -0.01 0.00 0.00 -0.05 -0.04 -0.04 0.09 0.07 0.06 90 1 -0.01 0.00 0.00 -0.07 -0.03 0.01 0.17 0.06 -0.04 91 1 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.06 -0.01 -0.09 92 1 0.00 0.00 0.00 -0.07 0.03 0.01 0.08 0.02 -0.01 93 1 0.00 0.01 0.00 0.01 0.05 0.01 0.07 0.14 0.02 94 1 0.00 0.01 0.00 0.03 0.08 0.01 0.08 0.13 0.02 95 1 0.00 0.00 0.00 -0.08 0.11 0.03 -0.01 0.06 0.01 96 1 0.00 0.00 0.00 0.05 0.05 0.01 -0.02 -0.03 -0.01 97 1 0.00 -0.01 0.00 -0.09 -0.03 -0.02 0.01 -0.06 -0.01 98 1 0.00 0.00 0.00 -0.22 0.04 -0.07 0.02 -0.03 0.00 99 1 0.00 0.00 0.00 -0.25 -0.16 -0.12 -0.01 -0.03 -0.01 100 1 0.00 0.00 0.00 0.19 -0.39 -0.07 0.01 -0.01 0.00 101 1 0.00 0.00 0.00 0.12 -0.06 -0.02 0.01 0.00 0.00 102 1 0.00 0.00 0.00 -0.03 -0.17 -0.03 0.01 0.01 0.00 103 1 0.00 0.00 0.00 0.27 -0.45 -0.11 0.01 0.00 0.00 104 1 0.00 0.00 0.00 -0.08 0.03 0.00 -0.01 0.00 0.00 105 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 106 1 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.01 0.01 107 1 0.00 0.00 0.00 0.06 0.04 0.06 0.01 0.01 0.01 108 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.06 -0.10 -0.08 0.00 0.00 0.00 110 1 0.00 0.00 0.00 -0.01 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 0.03 0.01 0.01 0.00 0.01 113 1 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 259 260 261 A A A Frequencies -- 1492.4494 1499.2589 1500.9349 Red. masses -- 2.7448 3.3754 4.1691 Frc consts -- 3.6022 4.4703 5.5337 IR Inten -- 46.4350 120.4442 49.5465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.02 0.04 -0.01 2 6 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.04 0.01 3 6 0.03 -0.02 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 4 6 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.02 0.02 -0.01 5 6 0.00 0.03 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.02 -0.02 0.01 7 7 -0.01 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 0.01 8 6 0.02 -0.01 -0.01 0.10 0.00 -0.04 0.15 -0.02 -0.05 9 7 -0.01 0.01 0.00 -0.04 0.02 0.01 -0.08 0.04 0.01 10 6 -0.03 0.01 0.01 -0.11 -0.03 0.07 -0.12 -0.07 0.09 11 6 0.01 0.01 -0.01 0.01 0.04 -0.02 -0.03 0.07 0.00 12 6 0.00 -0.03 0.01 0.04 -0.02 -0.02 0.15 0.02 -0.11 13 6 -0.01 0.01 0.00 -0.03 -0.02 0.03 -0.03 -0.10 0.06 14 6 0.02 0.01 -0.01 0.01 0.11 -0.05 -0.11 0.20 0.00 15 6 0.00 -0.02 0.00 0.05 -0.05 -0.01 0.10 -0.05 -0.04 16 7 0.00 0.00 0.01 -0.03 0.02 0.11 0.02 -0.05 -0.07 17 6 0.00 0.01 -0.01 0.00 -0.03 0.04 -0.05 -0.06 0.12 18 7 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.05 -0.06 19 6 -0.01 0.00 0.03 -0.02 0.00 0.02 -0.01 0.01 0.01 20 6 -0.01 0.03 -0.02 -0.01 0.02 -0.01 0.00 -0.01 0.01 21 7 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.03 22 6 0.03 -0.02 -0.01 0.02 -0.02 -0.01 0.00 -0.01 0.00 23 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.02 0.00 -0.02 24 6 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 0.03 0.00 25 6 0.02 -0.02 0.00 0.03 -0.03 -0.01 0.03 -0.03 0.00 26 6 0.00 0.00 0.00 0.00 -0.03 -0.07 0.01 0.03 0.04 27 6 -0.01 0.00 0.00 -0.02 -0.07 -0.14 0.03 0.05 0.08 28 6 0.01 0.00 0.00 -0.02 0.06 0.15 0.00 -0.06 -0.11 29 6 0.00 0.00 -0.01 0.05 0.04 0.03 -0.03 -0.01 0.00 30 6 0.00 0.00 0.00 -0.02 -0.07 -0.13 0.02 0.04 0.07 31 6 0.00 0.00 0.00 -0.12 -0.03 0.07 0.07 0.01 -0.05 32 6 0.00 0.00 -0.01 0.05 0.06 0.07 -0.04 -0.03 -0.02 33 8 0.00 0.00 0.00 0.01 -0.03 -0.07 0.00 0.02 0.05 34 6 -0.04 0.05 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 35 6 -0.08 -0.12 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 36 6 0.16 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 37 6 -0.08 0.11 0.03 0.01 -0.01 0.00 0.00 -0.01 0.00 38 6 -0.06 -0.14 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 39 6 0.07 0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 40 7 -0.05 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 41 6 0.07 0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 42 7 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 43 6 -0.08 -0.02 -0.03 0.02 -0.01 0.01 -0.01 0.01 0.00 44 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.07 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 -0.04 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.10 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 48 6 0.03 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 49 7 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.04 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 51 7 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 6 -0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 53 6 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 54 7 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 6 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 56 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 58 6 0.02 -0.02 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 59 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 61 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.04 -0.04 0.00 0.09 -0.05 -0.01 0.06 -0.01 -0.02 75 1 0.00 -0.10 0.04 0.01 -0.08 0.03 0.01 0.06 -0.02 76 1 0.00 -0.09 0.04 0.01 -0.06 0.02 0.01 0.05 -0.02 77 1 -0.01 -0.03 0.01 0.06 0.00 -0.02 0.10 0.03 -0.04 78 1 0.00 0.04 -0.01 0.00 0.09 -0.02 -0.02 0.06 0.00 79 1 0.02 -0.01 -0.01 0.12 -0.24 -0.01 0.19 -0.52 0.03 80 1 0.06 -0.01 -0.04 0.16 -0.08 -0.08 0.17 -0.18 -0.04 81 1 0.04 0.04 -0.03 0.06 -0.06 -0.02 0.00 -0.23 0.09 82 1 0.03 -0.04 -0.02 0.03 -0.01 -0.02 0.00 0.05 -0.01 83 1 -0.08 0.08 0.02 -0.07 0.07 0.02 -0.04 0.03 0.02 84 1 -0.03 0.01 0.02 -0.03 0.01 0.04 -0.05 -0.01 0.09 85 1 -0.02 0.05 -0.03 -0.02 0.03 -0.01 -0.01 -0.02 0.05 86 1 -0.09 0.08 0.02 -0.08 0.07 0.02 -0.04 0.04 0.02 87 1 0.01 -0.01 -0.01 0.04 -0.07 -0.11 -0.03 0.02 0.16 88 1 -0.01 0.00 0.02 0.04 0.06 0.08 0.01 -0.05 -0.11 89 1 0.00 0.00 0.01 0.30 0.24 0.22 -0.19 -0.16 -0.16 90 1 -0.01 0.00 0.01 0.52 0.20 -0.11 -0.29 -0.12 0.05 91 1 -0.01 0.01 0.03 0.15 0.01 -0.14 -0.06 -0.03 0.00 92 1 0.25 0.08 -0.02 -0.04 0.00 0.00 0.01 -0.01 0.00 93 1 0.24 0.46 0.05 -0.02 -0.04 0.00 -0.01 -0.02 0.00 94 1 0.26 0.45 0.05 -0.02 -0.04 0.00 -0.01 -0.03 0.00 95 1 -0.02 0.19 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.00 96 1 -0.07 -0.11 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 97 1 0.04 -0.24 -0.02 -0.01 0.07 0.00 0.00 -0.04 0.00 98 1 0.10 -0.10 0.01 -0.03 0.02 -0.01 0.01 -0.01 0.00 99 1 0.02 -0.06 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 100 1 -0.01 0.04 0.01 0.03 -0.05 -0.01 -0.01 0.02 0.00 101 1 0.01 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 102 1 0.02 0.05 0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 103 1 -0.03 0.07 0.02 0.03 -0.04 -0.01 -0.01 0.01 0.00 104 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 106 1 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 107 1 0.02 0.01 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 108 1 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 109 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 111 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 112 1 0.00 0.00 0.00 0.03 0.02 0.03 -0.02 -0.01 -0.02 113 1 0.00 0.00 0.00 0.03 0.03 -0.04 -0.02 -0.02 0.04 262 263 264 A A A Frequencies -- 1509.0204 1510.4558 1520.1784 Red. masses -- 2.9175 3.4609 3.0234 Frc consts -- 3.9142 4.6522 4.1166 IR Inten -- 2.6484 127.0477 207.2507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 7 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 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 0.01 24 6 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 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 27 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.18 0.05 -0.07 28 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.11 -0.12 -0.14 29 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 0.05 0.16 30 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.08 0.02 -0.04 31 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.06 -0.04 32 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.05 0.04 0.14 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.05 34 6 -0.01 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 0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 7 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 6 -0.03 0.03 -0.01 0.01 0.00 0.00 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 0.02 -0.03 0.00 0.03 0.01 0.01 0.00 0.01 0.00 46 6 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 47 6 0.00 0.02 0.00 -0.06 0.02 -0.02 0.00 0.01 0.00 48 6 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 49 7 0.01 -0.01 0.00 0.11 -0.04 0.00 0.00 0.00 0.00 50 6 -0.03 0.04 0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 51 7 0.02 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 52 6 -0.05 0.17 0.03 0.02 -0.03 -0.01 -0.01 0.00 0.00 53 6 0.15 -0.11 -0.03 -0.02 0.00 0.00 -0.01 0.02 0.00 54 7 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 55 6 -0.09 -0.05 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 56 6 0.16 -0.08 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 57 6 0.04 0.18 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 58 6 -0.11 -0.03 0.01 0.01 0.02 0.00 0.01 -0.01 0.00 59 6 -0.01 0.00 0.00 -0.08 0.02 -0.01 0.00 0.00 0.00 60 6 0.00 0.02 0.02 0.00 0.14 0.14 0.00 -0.01 -0.01 61 6 0.02 -0.02 -0.01 0.18 -0.16 -0.10 -0.01 0.01 0.00 62 6 -0.01 0.00 0.00 -0.12 0.01 -0.03 0.00 0.00 0.00 63 6 0.00 0.01 0.01 -0.04 0.07 0.06 0.00 0.00 0.00 64 6 0.02 0.00 0.01 0.15 0.00 0.05 -0.01 0.00 0.00 65 6 -0.01 0.00 -0.01 -0.13 -0.03 -0.07 0.00 0.00 0.00 66 8 -0.01 0.00 0.00 -0.07 0.04 0.01 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 -0.01 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 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 0.00 0.00 0.00 0.00 0.01 -0.01 79 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 81 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 -0.02 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.09 88 1 0.01 0.00 -0.02 0.01 0.00 -0.02 0.23 -0.12 -0.48 89 1 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.09 -0.17 90 1 0.04 0.01 -0.01 0.03 0.01 -0.01 0.28 0.06 -0.16 91 1 0.02 -0.01 -0.03 0.01 -0.01 -0.03 0.22 -0.14 -0.53 92 1 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 94 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 95 1 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 96 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 97 1 0.03 -0.04 0.00 -0.01 -0.04 -0.01 0.00 -0.06 0.01 98 1 0.06 -0.03 0.02 -0.03 -0.01 -0.01 0.00 -0.01 0.00 99 1 0.04 0.00 0.02 -0.05 -0.04 -0.01 0.00 0.00 0.00 100 1 -0.13 -0.03 0.00 0.03 -0.02 -0.01 0.00 0.02 0.00 101 1 -0.56 -0.12 0.03 0.08 0.01 0.00 0.02 0.01 0.00 102 1 -0.38 -0.53 -0.04 0.06 0.07 0.00 0.01 0.01 0.00 103 1 -0.05 -0.17 -0.03 0.03 -0.01 0.00 -0.01 0.01 0.00 104 1 -0.01 0.00 0.00 -0.11 0.04 -0.01 0.01 0.00 0.00 105 1 0.05 -0.02 0.00 0.42 -0.16 -0.01 -0.01 0.01 0.00 106 1 0.02 -0.04 -0.03 0.16 -0.35 -0.30 -0.01 0.01 0.01 107 1 -0.01 -0.02 -0.02 -0.10 -0.20 -0.24 0.01 0.01 0.01 108 1 0.04 -0.02 -0.01 0.34 -0.18 -0.07 -0.01 0.01 0.00 109 1 -0.01 0.02 0.02 -0.08 0.14 0.12 0.01 -0.01 -0.01 110 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 112 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.04 113 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.04 0.06 265 266 267 A A A Frequencies -- 1529.8316 1530.7431 1531.3321 Red. masses -- 3.8413 5.4383 3.5599 Frc consts -- 5.2968 7.5079 4.9184 IR Inten -- 0.4040 50.3719 7.9677 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.02 0.00 0.04 -0.09 0.02 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.02 0.03 3 6 0.00 0.02 -0.01 -0.01 -0.03 0.01 0.03 0.14 -0.06 4 6 0.01 -0.01 0.00 -0.01 0.02 0.00 0.07 -0.09 0.01 5 6 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.09 -0.04 0.04 6 6 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.12 0.11 -0.08 7 7 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.05 0.02 8 6 0.01 -0.01 0.00 -0.01 0.02 0.00 0.07 -0.08 0.00 9 7 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.06 0.07 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.03 -0.07 0.04 18 7 0.00 0.01 0.00 0.01 -0.01 0.01 -0.03 0.07 -0.04 19 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.05 -0.09 0.04 20 6 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.10 0.08 0.05 21 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.03 -0.03 22 6 0.01 0.00 -0.01 -0.01 0.00 0.02 0.05 0.01 -0.08 23 6 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.11 0.03 0.12 24 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.05 -0.08 0.02 25 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.02 -0.06 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.12 -0.09 0.00 0.07 0.03 0.00 0.02 0.01 0.00 35 6 0.08 -0.03 -0.02 -0.03 0.07 0.02 -0.01 0.02 0.00 36 6 0.04 0.16 0.02 -0.03 -0.13 -0.02 -0.01 -0.04 -0.01 37 6 -0.13 -0.06 0.01 0.10 0.02 -0.01 0.03 0.01 0.00 38 6 0.08 -0.10 -0.03 -0.05 0.07 0.02 -0.01 0.02 0.01 39 6 -0.05 0.21 0.05 0.02 -0.12 -0.03 0.01 -0.04 -0.01 40 7 -0.02 -0.07 -0.01 -0.02 0.04 0.01 0.00 0.01 0.00 41 6 -0.06 -0.04 0.00 0.20 0.00 -0.01 0.03 0.00 0.00 42 7 0.07 0.03 0.00 -0.14 -0.01 0.01 -0.02 0.00 0.00 43 6 -0.01 0.10 0.00 -0.12 0.11 -0.04 -0.01 0.00 0.00 44 6 0.04 -0.03 0.02 0.07 -0.04 0.03 0.00 0.00 0.00 45 6 -0.01 -0.09 -0.02 0.06 -0.14 -0.01 0.01 -0.01 0.00 46 6 0.01 0.02 0.01 -0.05 0.01 -0.02 -0.01 0.00 0.00 47 6 0.01 0.01 0.00 0.06 0.13 0.04 0.01 0.01 0.00 48 6 -0.01 -0.03 -0.01 -0.03 -0.13 -0.02 0.00 -0.01 0.00 49 7 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 50 6 0.00 0.19 0.03 -0.02 0.30 0.04 0.00 0.01 0.00 51 7 -0.05 -0.08 -0.01 -0.07 -0.12 -0.02 0.00 0.00 0.00 52 6 0.05 -0.03 -0.01 0.08 -0.04 -0.01 0.00 0.00 0.00 53 6 0.00 -0.04 -0.01 0.01 -0.07 -0.01 0.00 0.00 0.00 54 7 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 55 6 -0.02 0.03 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 56 6 0.00 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 57 6 -0.01 -0.08 -0.01 -0.02 -0.12 -0.02 0.00 0.00 0.00 58 6 -0.02 0.09 0.02 -0.04 0.13 0.02 0.00 0.01 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 64 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.05 0.02 0.01 0.07 -0.03 -0.01 -0.35 0.15 0.05 75 1 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.08 0.05 0.01 76 1 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.11 0.07 0.01 77 1 -0.07 -0.02 0.03 0.08 0.02 -0.03 -0.41 -0.10 0.17 78 1 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.05 0.10 -0.05 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.04 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 81 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.02 -0.01 82 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.08 0.06 0.07 83 1 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.08 -0.08 84 1 0.02 0.01 -0.04 -0.03 -0.01 0.07 0.19 0.08 -0.38 85 1 0.00 0.02 -0.03 0.00 -0.04 0.05 -0.01 0.23 -0.27 86 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.06 -0.06 87 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 88 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 89 1 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 90 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 91 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 92 1 0.46 -0.08 -0.08 -0.32 0.03 0.05 -0.10 0.01 0.01 93 1 0.09 -0.06 -0.02 -0.11 -0.04 0.00 -0.03 0.00 0.00 94 1 0.14 -0.03 -0.02 -0.12 -0.04 0.01 -0.04 -0.01 0.00 95 1 0.38 -0.43 -0.14 -0.21 0.23 0.07 -0.07 0.08 0.03 96 1 0.01 0.17 0.03 -0.03 -0.03 -0.01 0.00 -0.02 -0.01 97 1 0.03 0.10 0.01 0.08 -0.03 0.02 0.01 -0.02 0.00 98 1 0.06 -0.01 0.03 0.25 -0.14 0.08 0.02 -0.02 0.01 99 1 0.10 0.06 0.04 0.29 0.11 0.12 0.02 0.01 0.01 100 1 0.05 -0.07 -0.01 0.07 -0.11 -0.02 0.00 0.00 0.00 101 1 0.10 0.02 0.00 0.13 0.03 -0.01 0.00 0.00 0.00 102 1 0.08 0.08 0.00 0.11 0.11 0.00 0.00 0.00 0.00 103 1 0.09 -0.12 -0.03 0.14 -0.18 -0.05 0.01 -0.01 0.00 104 1 0.01 -0.01 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 105 1 -0.01 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 106 1 -0.01 0.01 0.01 -0.02 0.02 0.02 0.00 0.00 0.00 107 1 0.00 0.01 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 108 1 -0.01 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 109 1 0.00 0.00 0.00 -0.04 0.06 0.05 -0.01 0.01 0.01 110 1 -0.03 -0.02 -0.05 0.05 0.00 0.04 0.01 0.00 0.01 111 1 -0.03 0.04 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 112 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 113 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 268 269 270 A A A Frequencies -- 1533.5515 1544.8501 1564.2101 Red. masses -- 3.2615 2.1985 5.2103 Frc consts -- 4.5193 3.0913 7.5111 IR Inten -- 3.9953 32.3881 78.6231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.02 0.00 0.00 0.00 0.03 -0.09 0.03 2 6 0.06 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.13 -0.04 3 6 -0.03 -0.11 0.05 0.00 0.00 0.00 0.03 -0.04 0.01 4 6 -0.06 0.09 -0.02 0.00 0.00 0.00 0.00 -0.07 0.03 5 6 0.08 0.02 -0.03 0.00 0.00 0.00 -0.04 0.02 0.01 6 6 -0.11 -0.10 0.07 0.00 0.00 0.00 0.06 0.05 -0.04 7 7 0.02 0.05 -0.03 0.00 0.00 0.00 -0.04 -0.09 0.05 8 6 -0.06 0.03 0.01 0.00 0.00 0.00 -0.09 0.30 -0.08 9 7 0.04 -0.05 0.00 0.00 0.00 0.00 0.10 -0.09 0.00 10 6 0.03 -0.03 0.00 0.00 0.00 0.00 -0.05 -0.06 0.05 11 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.03 -0.09 0.02 12 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.07 0.02 -0.05 13 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.05 -0.08 0.00 14 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.07 0.16 -0.01 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 -0.04 0.04 0.00 0.00 0.00 -0.16 0.21 -0.04 18 7 -0.02 0.05 -0.03 0.00 0.00 0.00 0.04 -0.09 0.07 19 6 0.06 -0.10 0.04 0.00 0.00 0.00 0.04 -0.03 -0.02 20 6 -0.10 0.07 0.06 0.00 0.00 0.00 0.02 -0.03 0.01 21 7 0.05 -0.03 -0.04 0.00 0.00 0.00 0.06 -0.03 -0.04 22 6 0.04 0.02 -0.09 0.00 0.00 0.00 0.00 0.02 -0.02 23 6 -0.12 0.03 0.13 0.00 0.00 0.00 -0.04 0.01 0.04 24 6 0.07 -0.09 0.02 0.00 0.00 0.00 0.05 -0.06 0.01 25 6 0.01 0.04 -0.06 0.00 0.00 0.00 -0.07 0.08 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 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 8 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 0.01 0.00 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.01 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 42 7 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 0.02 -0.02 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 7 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 51 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 -0.10 0.04 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.11 -0.03 0.01 0.00 0.00 0.00 63 6 0.00 0.00 0.00 -0.07 -0.05 -0.08 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.09 0.10 0.14 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.06 -0.08 -0.06 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.30 -0.12 -0.05 0.00 0.00 0.00 -0.13 -0.01 0.04 75 1 0.07 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.25 0.10 76 1 0.10 -0.03 -0.02 0.00 0.00 0.00 -0.05 -0.07 0.04 77 1 0.38 0.10 -0.16 0.00 0.00 0.00 -0.24 -0.08 0.10 78 1 -0.06 -0.14 0.07 0.00 0.00 0.00 0.15 0.41 -0.20 79 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 80 1 -0.06 0.00 0.03 0.00 0.00 0.00 -0.03 -0.06 0.06 81 1 -0.04 -0.04 0.04 0.00 0.00 0.00 0.05 -0.05 0.00 82 1 -0.15 0.10 0.11 0.00 0.00 0.00 -0.26 0.16 0.16 83 1 0.01 0.06 -0.10 0.00 0.00 0.00 0.05 -0.03 -0.04 84 1 0.22 0.09 -0.43 0.00 0.00 0.00 0.09 0.03 -0.16 85 1 0.00 0.24 -0.29 0.00 0.00 0.00 0.03 0.03 -0.09 86 1 0.04 0.02 -0.08 0.00 0.00 0.00 0.15 -0.13 -0.05 87 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 88 1 -0.01 0.00 0.01 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 0.00 0.00 0.01 90 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 91 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 92 1 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 94 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 95 1 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 97 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 98 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 99 1 0.00 0.00 0.00 -0.02 -0.01 -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 -0.01 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 -0.07 0.03 0.00 0.00 0.00 0.00 105 1 0.00 0.00 0.00 -0.34 0.10 -0.02 0.00 0.00 0.00 106 1 0.00 0.00 0.00 -0.14 0.06 0.01 0.00 0.00 0.00 107 1 0.00 0.00 0.00 -0.33 -0.18 -0.30 0.00 0.00 0.00 108 1 0.00 0.00 0.00 -0.31 0.03 -0.08 0.00 0.00 0.00 109 1 0.00 0.00 0.00 -0.30 0.44 0.35 0.00 0.00 0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 111 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -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 0.00 0.00 0.00 0.00 0.00 271 272 273 A A A Frequencies -- 1568.2852 1587.6826 1594.1538 Red. masses -- 4.9277 6.5253 5.5252 Frc consts -- 7.1407 9.6913 8.2729 IR Inten -- 159.3887 12.3487 235.3221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.07 -0.02 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.01 -0.12 0.04 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.06 -0.03 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.11 -0.28 0.07 0.01 -0.04 0.01 9 7 0.00 0.00 0.00 -0.10 0.08 0.00 -0.01 0.01 0.00 10 6 0.00 0.00 0.00 -0.10 0.17 -0.01 0.01 0.03 -0.01 11 6 0.00 0.00 0.00 0.05 0.00 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.08 -0.18 0.03 0.03 -0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.01 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 -0.02 0.02 16 7 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.02 0.08 17 6 0.00 0.00 0.00 -0.22 0.32 -0.08 -0.04 0.04 0.00 18 7 0.00 0.00 0.00 0.05 -0.13 0.10 0.01 -0.02 0.01 19 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.06 -0.06 -0.01 0.01 -0.01 0.00 21 7 0.00 0.00 0.00 0.06 -0.04 -0.04 0.01 -0.01 -0.01 22 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.04 0.02 0.03 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.06 -0.08 0.02 0.01 -0.01 0.00 25 6 0.00 0.00 0.00 -0.11 0.11 0.02 -0.01 0.02 0.00 26 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.07 -0.02 -0.12 27 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.19 -0.11 -0.04 28 6 0.00 0.00 0.01 -0.03 0.00 0.02 0.23 0.07 -0.09 29 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.15 -0.09 -0.04 30 6 -0.01 0.00 0.00 -0.04 -0.03 -0.03 0.24 0.20 0.19 31 6 0.00 0.00 0.00 0.03 0.02 0.01 -0.24 -0.13 -0.03 32 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.09 0.07 0.05 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.05 34 6 -0.06 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.09 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.05 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.04 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 7 -0.01 -0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.24 0.31 0.03 0.00 0.00 0.00 0.01 0.00 0.00 42 7 -0.12 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.03 -0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.10 0.11 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.09 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.07 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.06 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 7 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.02 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 7 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 68 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 72 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 0.08 0.01 -0.03 0.01 0.00 0.00 75 1 0.00 0.00 0.00 0.01 0.19 -0.07 0.00 0.02 -0.01 76 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.13 0.03 -0.05 0.01 0.00 -0.01 78 1 0.00 0.00 0.00 -0.12 -0.29 0.14 -0.01 -0.04 0.02 79 1 0.00 0.00 0.00 0.05 0.04 -0.05 0.00 -0.01 0.00 80 1 0.00 0.00 0.00 0.12 0.01 -0.06 0.05 -0.01 -0.02 81 1 0.00 0.00 0.00 0.09 0.07 -0.09 0.02 0.03 -0.03 82 1 0.00 0.00 0.00 -0.30 0.18 0.19 -0.05 0.03 0.03 83 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.06 0.04 -0.13 0.01 0.00 -0.02 85 1 0.00 0.00 0.00 0.03 0.04 -0.10 0.00 0.01 -0.01 86 1 0.00 0.00 0.00 0.18 -0.17 -0.05 0.02 -0.02 -0.01 87 1 0.00 0.00 0.00 0.02 -0.01 -0.03 -0.04 0.01 0.10 88 1 0.00 0.01 0.01 0.01 0.02 0.04 -0.13 -0.13 -0.15 89 1 0.01 0.01 0.01 0.04 0.05 0.07 -0.27 -0.33 -0.42 90 1 0.00 0.00 0.01 -0.04 -0.01 0.03 0.26 0.04 -0.18 91 1 -0.01 0.00 0.01 -0.03 0.00 0.02 0.15 0.03 -0.08 92 1 0.08 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 93 1 -0.12 -0.26 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 94 1 0.01 -0.11 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 95 1 0.17 -0.24 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.10 0.58 0.09 0.00 0.00 0.00 0.00 0.01 0.00 97 1 -0.06 -0.07 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 98 1 0.09 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.09 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 100 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 1 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 1 -0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 104 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.04 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.04 0.00 0.01 0.00 0.00 0.00 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 0.07 -0.02 0.13 0.00 0.00 -0.01 0.00 0.00 0.04 111 1 0.06 -0.10 0.01 0.00 0.01 0.00 0.02 -0.03 0.00 112 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.05 0.03 113 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 -0.06 274 275 276 A A A Frequencies -- 1611.2984 1613.6070 1621.2809 Red. masses -- 4.7499 2.4823 4.3356 Frc consts -- 7.2659 3.8080 6.7145 IR Inten -- 63.7664 309.1622 235.7411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 35 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.00 36 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 40 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 41 6 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.08 -0.06 -0.01 42 7 0.01 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 0.00 43 6 0.04 -0.01 0.01 -0.02 0.00 -0.01 0.16 0.01 0.06 44 6 -0.01 0.03 0.00 0.01 0.01 0.01 -0.06 0.03 -0.02 45 6 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.11 -0.01 0.04 46 6 -0.03 0.03 -0.01 0.02 0.00 0.01 -0.14 0.06 -0.05 47 6 0.03 -0.03 0.01 -0.02 -0.01 -0.01 0.11 -0.02 0.04 48 6 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.13 -0.05 -0.06 49 7 -0.01 0.01 0.00 0.01 0.00 0.00 -0.12 0.06 0.02 50 6 0.05 0.00 0.00 -0.01 0.01 0.00 -0.03 0.01 0.00 51 7 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 52 6 0.13 0.15 0.02 -0.03 -0.05 -0.01 -0.02 -0.04 -0.01 53 6 -0.26 0.03 0.03 0.08 -0.01 -0.01 0.04 -0.01 -0.01 54 7 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 55 6 -0.15 -0.02 0.01 0.04 0.02 0.00 0.02 0.02 0.00 56 6 0.30 0.03 -0.02 -0.08 -0.01 0.01 -0.04 -0.01 0.00 57 6 -0.17 -0.09 0.01 0.05 0.03 0.00 0.03 0.02 0.00 58 6 0.16 -0.06 -0.03 -0.05 0.02 0.01 -0.02 0.01 0.00 59 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.15 -0.07 -0.03 60 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.07 -0.07 61 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.11 0.06 0.10 62 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.08 -0.08 63 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.07 0.15 0.13 64 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.07 -0.07 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 0.02 66 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 -0.01 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 69 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 70 8 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 71 7 0.09 -0.08 -0.05 0.16 -0.14 -0.10 0.00 0.00 0.00 72 8 -0.05 0.04 0.04 -0.09 0.08 0.08 0.00 0.00 0.00 73 8 -0.02 0.02 -0.01 -0.03 0.04 -0.02 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 0.01 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.01 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.02 0.01 93 1 0.01 0.02 0.00 0.01 0.01 0.00 0.03 0.06 0.01 94 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 95 1 -0.01 0.01 0.00 0.00 0.01 0.00 -0.03 0.02 0.01 96 1 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.09 -0.02 97 1 0.00 -0.01 -0.01 0.01 0.03 -0.01 -0.05 -0.02 -0.03 98 1 0.05 -0.01 0.02 -0.02 0.02 0.00 0.19 -0.09 0.04 99 1 0.01 0.03 0.01 -0.03 -0.03 -0.01 0.15 0.18 0.06 100 1 -0.12 -0.12 -0.01 0.04 0.02 0.00 0.03 0.00 0.00 101 1 -0.45 0.00 0.04 0.13 -0.01 -0.01 0.07 -0.01 -0.01 102 1 0.01 0.25 0.03 -0.01 -0.08 -0.01 -0.01 -0.05 -0.01 103 1 0.01 0.24 0.06 0.00 -0.08 -0.04 0.00 -0.04 -0.01 104 1 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.15 -0.02 -0.04 105 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.08 -0.10 106 1 0.01 -0.03 -0.02 -0.01 0.01 0.01 0.12 -0.26 -0.22 107 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.10 -0.03 0.00 108 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.14 -0.02 0.03 109 1 -0.02 0.03 0.03 0.01 -0.02 -0.01 -0.30 0.40 0.32 110 1 -0.05 -0.10 0.40 -0.09 -0.20 0.71 -0.02 -0.01 0.03 111 1 0.16 -0.26 0.02 0.28 -0.46 0.03 0.01 -0.02 0.00 112 1 -0.02 -0.12 -0.04 0.01 0.05 0.01 0.01 0.06 0.02 113 1 -0.05 -0.07 0.10 0.02 0.03 -0.04 0.03 0.03 -0.05 277 278 279 A A A Frequencies -- 1635.2805 1635.8289 1636.2828 Red. masses -- 2.9007 5.5915 6.1627 Frc consts -- 4.5702 8.8156 9.7217 IR Inten -- 12.4642 64.1882 0.6466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.15 -0.08 -0.02 0.16 -0.09 -0.02 2 6 0.02 0.00 -0.01 -0.09 0.01 0.03 -0.09 0.04 0.01 3 6 -0.03 -0.01 0.01 0.15 0.05 -0.07 0.14 0.04 -0.06 4 6 0.03 -0.02 0.00 -0.14 0.11 0.00 -0.15 0.13 0.00 5 6 -0.01 0.01 0.00 0.08 -0.07 0.00 0.08 -0.09 0.01 6 6 0.03 0.00 -0.01 -0.13 0.00 0.04 -0.12 0.02 0.03 7 7 0.01 0.01 0.00 -0.03 -0.04 0.02 -0.02 -0.04 0.02 8 6 -0.01 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 10 6 0.03 0.01 -0.02 -0.12 -0.05 0.09 0.03 -0.04 0.00 11 6 -0.01 -0.01 0.01 0.04 0.05 -0.04 -0.03 0.06 0.00 12 6 0.03 0.02 -0.03 -0.10 -0.07 0.09 0.01 -0.03 0.00 13 6 -0.04 0.00 0.02 0.15 0.00 -0.09 -0.03 0.02 0.01 14 6 0.03 0.02 -0.02 -0.10 -0.06 0.08 0.02 -0.04 0.00 15 6 -0.03 -0.04 0.03 0.12 0.13 -0.12 0.00 0.03 -0.01 16 7 0.00 0.00 0.01 0.02 -0.01 -0.04 0.00 0.00 0.00 17 6 0.00 -0.01 0.01 0.01 0.02 -0.03 0.01 -0.02 0.01 18 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.02 0.01 19 6 0.00 0.02 -0.01 0.02 -0.08 0.07 -0.08 0.22 -0.16 20 6 -0.01 0.00 0.02 0.07 0.00 -0.10 -0.12 -0.03 0.21 21 7 0.00 0.00 -0.01 -0.02 0.01 0.02 0.05 -0.03 -0.04 22 6 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.06 -0.14 0.08 23 6 0.01 0.01 -0.02 -0.03 -0.03 0.09 0.05 0.09 -0.18 24 6 0.00 -0.01 0.02 0.00 0.07 -0.08 0.03 -0.19 0.20 25 6 0.01 0.00 -0.01 -0.03 -0.02 0.06 0.02 0.08 -0.12 26 6 0.00 0.00 -0.01 0.00 0.02 0.04 0.00 0.00 0.00 27 6 0.00 0.00 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.00 0.00 29 6 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 30 6 0.00 -0.01 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 31 6 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 32 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 6 -0.07 -0.01 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 35 6 0.04 0.03 0.00 0.02 0.02 0.00 0.00 0.00 0.00 36 6 -0.04 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 37 6 0.07 0.02 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 38 6 -0.04 -0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 39 6 0.03 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 7 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 6 0.04 0.03 0.01 0.03 0.02 0.00 0.00 0.00 0.00 42 7 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 6 -0.12 -0.02 -0.05 -0.08 -0.02 -0.03 0.00 0.00 0.00 44 6 0.04 0.02 0.02 0.03 0.01 0.01 0.00 0.00 0.00 45 6 -0.08 -0.02 -0.04 -0.06 -0.02 -0.02 0.00 0.00 0.00 46 6 0.11 -0.04 0.04 0.07 -0.02 0.02 0.00 0.00 0.00 47 6 -0.08 0.01 -0.03 -0.05 0.00 -0.02 0.00 0.00 0.00 48 6 0.11 0.05 0.05 0.07 0.03 0.03 0.00 0.00 0.00 49 7 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 51 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 53 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 56 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 6 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 58 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 59 6 0.04 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 60 6 0.02 -0.06 -0.05 0.01 -0.04 -0.03 0.00 0.00 0.00 61 6 0.02 0.06 0.07 0.01 0.04 0.04 0.00 0.00 0.00 62 6 0.06 -0.06 -0.05 0.04 -0.04 -0.03 0.00 0.00 0.00 63 6 -0.06 0.10 0.08 -0.04 0.06 0.05 0.00 0.00 0.00 64 6 0.03 -0.04 -0.03 0.02 -0.03 -0.02 0.00 0.00 0.00 65 6 -0.06 0.03 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 66 8 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.02 0.04 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.04 -0.03 0.00 -0.20 0.15 0.00 -0.21 0.15 0.01 75 1 0.02 0.00 -0.01 -0.11 0.01 0.03 -0.10 -0.02 0.04 76 1 -0.02 -0.01 0.01 0.09 0.07 -0.06 0.09 0.10 -0.07 77 1 -0.02 -0.02 0.01 0.11 0.11 -0.08 0.09 0.12 -0.07 78 1 -0.01 -0.03 0.01 0.05 0.14 -0.06 0.05 0.14 -0.06 79 1 -0.02 0.01 0.01 0.07 -0.05 -0.03 0.04 -0.12 0.01 80 1 0.06 -0.03 -0.03 -0.21 0.09 0.10 0.05 0.00 -0.03 81 1 0.03 0.06 -0.04 -0.12 -0.22 0.16 -0.04 -0.02 0.03 82 1 -0.01 0.01 0.01 0.07 -0.05 -0.04 -0.14 0.11 0.11 83 1 -0.01 0.00 0.01 0.04 0.00 -0.06 -0.15 0.05 0.15 84 1 -0.02 0.00 0.02 0.08 -0.02 -0.09 -0.18 0.07 0.18 85 1 -0.01 0.03 -0.02 0.04 -0.12 0.09 -0.09 0.29 -0.24 86 1 0.00 0.01 -0.01 0.00 -0.05 0.06 0.05 0.06 -0.15 87 1 0.00 0.00 0.01 0.04 0.01 -0.05 0.00 0.00 0.00 88 1 0.01 0.00 -0.01 -0.03 0.00 0.03 0.00 0.00 0.00 89 1 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 90 1 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 91 1 -0.01 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 92 1 0.09 -0.01 -0.01 0.04 -0.01 -0.01 -0.01 0.00 0.00 93 1 0.00 -0.06 -0.01 -0.01 -0.04 -0.01 0.00 0.00 0.00 94 1 0.01 0.07 0.01 0.00 0.03 0.01 0.00 -0.01 0.00 95 1 0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 96 1 0.01 0.08 0.02 0.01 0.04 0.01 0.00 -0.01 0.00 97 1 0.05 -0.04 0.01 0.03 -0.03 0.01 0.00 0.00 0.00 98 1 -0.13 0.07 -0.02 -0.08 0.05 -0.02 0.00 0.00 0.00 99 1 -0.14 -0.15 -0.06 -0.09 -0.10 -0.04 0.01 0.01 0.00 100 1 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 101 1 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 102 1 0.02 0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.00 103 1 0.01 -0.03 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 104 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 105 1 -0.10 -0.03 -0.06 -0.06 -0.02 -0.04 0.00 0.00 0.00 106 1 0.06 -0.16 -0.14 0.03 -0.09 -0.08 0.00 0.01 0.00 107 1 0.05 -0.04 -0.02 0.03 -0.02 -0.01 0.00 0.00 0.00 108 1 0.10 -0.02 0.02 0.06 -0.01 0.01 0.00 0.00 0.00 109 1 -0.18 0.25 0.19 -0.11 0.15 0.11 0.01 -0.01 -0.01 110 1 0.01 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.01 111 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 112 1 -0.07 -0.45 -0.14 0.03 0.19 0.06 -0.01 -0.06 -0.02 113 1 -0.27 -0.22 0.39 0.11 0.09 -0.16 -0.04 -0.03 0.05 280 281 282 A A A Frequencies -- 1636.6052 1638.5057 1639.4135 Red. masses -- 1.3795 6.2023 5.9311 Frc consts -- 2.1771 9.8108 9.3921 IR Inten -- 72.7927 105.9465 2.1021 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.16 0.09 0.02 -0.01 0.01 0.00 2 6 -0.02 0.00 0.00 0.09 -0.03 -0.02 0.00 0.00 0.00 3 6 0.03 0.01 -0.01 -0.13 -0.05 0.06 -0.01 0.00 0.00 4 6 -0.02 0.02 0.00 0.15 -0.15 0.01 0.01 -0.01 0.00 5 6 0.01 -0.01 0.00 -0.08 0.11 -0.01 0.00 0.01 0.00 6 6 -0.02 0.00 0.01 0.13 -0.02 -0.03 0.01 0.00 0.00 7 7 0.00 -0.01 0.00 0.01 0.04 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 0.06 -0.03 0.00 0.01 0.00 9 7 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 -0.13 -0.10 0.11 -0.02 -0.02 0.02 11 6 0.00 0.00 0.00 0.04 0.06 -0.05 0.01 0.01 -0.01 12 6 -0.01 -0.01 0.01 -0.14 -0.06 0.11 -0.02 -0.01 0.02 13 6 0.01 0.00 -0.01 0.18 -0.01 -0.11 0.03 0.00 -0.02 14 6 -0.01 -0.01 0.01 -0.12 -0.07 0.10 -0.02 -0.01 0.02 15 6 0.01 0.01 -0.01 0.14 0.16 -0.14 0.02 0.03 -0.03 16 7 0.00 0.00 -0.01 0.02 -0.01 -0.06 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.04 -0.02 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 0.01 -0.02 0.02 -0.05 0.11 -0.07 0.00 0.01 -0.01 20 6 0.01 0.00 -0.02 -0.04 -0.01 0.08 0.00 0.00 0.00 21 7 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.01 -0.01 0.04 -0.08 0.03 0.00 -0.01 0.00 23 6 -0.01 -0.01 0.02 0.01 0.04 -0.07 0.00 0.00 0.00 24 6 0.00 0.02 -0.02 0.02 -0.09 0.08 0.00 -0.01 0.01 25 6 0.00 -0.01 0.01 0.00 0.04 -0.05 0.00 0.00 0.00 26 6 0.00 0.01 0.01 0.00 0.03 0.06 0.00 0.00 0.01 27 6 -0.02 -0.01 0.01 -0.03 -0.03 -0.02 -0.01 0.00 0.00 28 6 0.02 0.01 0.01 0.03 0.03 0.03 0.01 0.01 0.00 29 6 -0.01 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 30 6 0.01 0.00 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 31 6 -0.02 0.00 0.02 -0.04 -0.01 0.01 -0.01 0.00 0.01 32 6 0.02 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 34 6 0.03 0.00 0.00 0.04 0.00 -0.01 -0.30 0.02 0.04 35 6 -0.02 -0.01 0.00 -0.02 0.01 0.00 0.15 -0.05 -0.03 36 6 0.02 -0.01 0.00 0.02 -0.03 -0.01 -0.17 0.21 0.06 37 6 -0.04 -0.01 0.00 -0.04 -0.01 0.00 0.32 0.05 -0.03 38 6 0.02 0.01 0.00 0.02 0.01 0.00 -0.18 -0.05 0.02 39 6 -0.02 0.00 0.00 -0.03 0.01 0.01 0.19 -0.11 -0.05 40 7 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.07 -0.01 41 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.05 -0.02 0.00 42 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 43 6 0.03 0.01 0.01 -0.01 0.00 0.00 0.08 0.00 0.03 44 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 45 6 0.02 0.01 0.01 -0.01 0.00 0.00 0.06 -0.02 0.02 46 6 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.08 0.04 -0.02 47 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.05 -0.03 0.01 48 6 -0.03 -0.02 -0.01 0.01 0.00 0.00 -0.06 -0.02 -0.03 49 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 51 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 53 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 54 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 56 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 57 6 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 58 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 59 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 60 6 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.03 0.03 61 6 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.03 -0.03 62 6 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.03 0.03 0.02 63 6 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.03 -0.05 -0.04 64 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.02 65 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.01 66 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.03 0.06 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.03 0.03 0.00 0.22 -0.16 -0.01 0.01 -0.01 0.00 75 1 -0.02 0.00 0.01 0.11 0.01 -0.04 0.01 0.00 0.00 76 1 0.02 0.01 -0.01 -0.09 -0.12 0.08 -0.01 -0.01 0.01 77 1 0.02 0.02 -0.01 -0.10 -0.12 0.08 0.00 -0.01 0.00 78 1 0.01 0.02 -0.01 -0.04 -0.09 0.04 0.00 0.00 0.00 79 1 0.01 0.00 0.00 0.08 -0.05 -0.04 0.02 -0.01 -0.01 80 1 -0.02 0.01 0.01 -0.26 0.11 0.12 -0.04 0.02 0.02 81 1 -0.01 -0.02 0.01 -0.15 -0.26 0.20 -0.03 -0.05 0.04 82 1 0.02 -0.01 -0.01 -0.04 0.03 0.04 0.00 0.00 0.00 83 1 0.01 0.00 -0.02 -0.08 0.04 0.07 -0.01 0.00 0.01 84 1 0.02 -0.01 -0.02 -0.08 0.04 0.07 -0.01 0.00 0.00 85 1 0.01 -0.03 0.02 -0.03 0.13 -0.11 0.00 0.01 -0.01 86 1 0.00 -0.01 0.02 0.03 0.02 -0.06 0.00 0.00 0.00 87 1 0.01 0.00 -0.01 0.06 0.01 -0.07 0.01 0.00 -0.01 88 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.00 0.00 0.00 89 1 0.02 0.01 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 90 1 0.03 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 0.00 91 1 -0.01 0.02 0.04 0.01 0.01 0.02 0.00 0.01 0.01 92 1 -0.05 0.00 0.01 -0.06 -0.01 0.01 0.42 0.04 -0.05 93 1 0.00 0.03 0.01 -0.02 0.01 0.00 0.14 -0.11 -0.04 94 1 0.00 -0.03 0.00 0.01 -0.03 -0.01 -0.05 0.25 0.04 95 1 0.00 -0.02 0.00 0.01 -0.04 -0.01 -0.05 0.28 0.06 96 1 -0.01 -0.04 -0.01 0.00 -0.03 0.00 0.04 0.20 0.04 97 1 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 98 1 0.03 -0.02 0.01 -0.01 0.01 0.00 0.11 -0.05 0.03 99 1 0.04 0.04 0.02 -0.01 -0.01 0.00 0.06 0.09 0.03 100 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 101 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 102 1 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 103 1 -0.01 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 104 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 105 1 0.02 0.01 0.01 -0.01 0.00 -0.01 0.06 0.01 0.03 106 1 -0.01 0.04 0.03 0.00 -0.01 -0.01 -0.03 0.08 0.07 107 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.01 108 1 -0.02 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 -0.01 109 1 0.04 -0.06 -0.04 -0.02 0.02 0.02 0.09 -0.12 -0.09 110 1 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 0.03 0.03 111 1 0.01 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.03 0.01 112 1 -0.09 -0.62 -0.19 -0.02 -0.14 -0.04 -0.02 -0.15 -0.04 113 1 -0.37 -0.30 0.52 -0.08 -0.07 0.12 -0.09 -0.07 0.12 283 284 285 A A A Frequencies -- 1649.7524 1652.6172 1658.9963 Red. masses -- 5.6843 5.9375 5.9621 Frc consts -- 9.1152 9.5543 9.6681 IR Inten -- 50.9889 60.6576 20.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 0.09 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.06 -0.10 0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.05 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.05 0.04 -0.03 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.07 -0.02 0.00 0.00 0.00 9 7 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 0.12 -0.21 0.01 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 -0.15 0.31 -0.02 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.14 -0.20 -0.01 0.01 0.01 -0.01 13 6 0.00 0.00 0.00 -0.18 0.11 0.07 -0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.11 -0.20 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.14 -0.05 -0.01 -0.01 0.01 16 7 0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.04 -0.10 17 6 0.00 0.00 0.00 -0.07 0.07 0.01 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.08 -0.04 -0.07 0.00 0.00 0.00 21 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.04 0.00 0.06 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.06 0.04 0.04 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.05 0.12 27 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.05 0.01 0.07 28 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.08 0.00 -0.08 29 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.06 0.05 0.16 30 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.05 -0.12 31 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.14 -0.01 0.12 32 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.12 -0.03 -0.19 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 35 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 36 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 37 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 38 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 40 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 0.05 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 42 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 -0.18 0.00 0.00 0.00 0.00 0.02 0.12 0.01 44 6 -0.04 0.28 0.02 0.00 0.00 0.00 0.01 -0.19 -0.02 45 6 0.04 -0.18 -0.02 0.00 0.00 0.00 0.00 0.16 0.03 46 6 -0.10 0.11 -0.02 0.00 0.00 0.00 0.04 -0.07 0.00 47 6 0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 0.10 0.01 48 6 0.05 0.10 0.03 0.00 0.00 0.00 -0.06 -0.08 -0.03 49 7 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 50 6 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.11 -0.02 51 7 0.02 0.01 0.00 0.00 0.00 0.00 0.04 0.01 0.00 52 6 -0.03 0.21 0.04 0.00 0.00 0.00 -0.04 0.21 0.04 53 6 0.06 -0.12 -0.03 0.00 0.00 0.00 0.02 -0.08 -0.02 54 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 55 6 0.10 -0.20 -0.04 0.00 0.00 0.00 0.08 -0.19 -0.03 56 6 -0.05 0.09 0.02 0.00 0.00 0.00 -0.03 0.08 0.02 57 6 -0.03 -0.16 -0.02 0.00 0.00 0.00 -0.03 -0.13 -0.02 58 6 -0.06 0.18 0.04 0.00 0.00 0.00 -0.03 0.13 0.02 59 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 60 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 61 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 62 6 -0.03 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 63 6 0.02 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 64 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 65 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 66 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 -0.03 0.03 0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 72 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 73 8 0.01 -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 -0.04 0.02 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.04 -0.12 0.03 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.03 0.06 -0.02 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.09 -0.02 0.04 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 0.19 -0.54 0.05 -0.01 0.01 0.00 80 1 0.00 0.00 0.00 0.28 0.00 -0.17 0.02 -0.01 0.00 81 1 0.00 0.00 0.00 -0.16 -0.08 0.13 0.02 0.02 -0.01 82 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.05 0.01 -0.08 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.06 -0.09 0.02 0.00 0.01 0.00 87 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.10 0.01 -0.09 88 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.08 -0.03 -0.16 89 1 -0.01 0.00 0.00 0.02 0.01 0.01 0.16 0.09 0.04 90 1 -0.01 0.00 0.00 0.00 0.01 0.01 0.19 0.11 0.04 91 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.06 0.10 0.28 92 1 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 93 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 94 1 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 95 1 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 96 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 97 1 0.08 -0.46 -0.04 0.00 0.00 0.00 -0.07 0.30 0.02 98 1 0.22 -0.04 0.08 0.00 0.00 0.00 -0.12 0.00 -0.05 99 1 -0.16 -0.06 -0.06 0.00 0.00 0.00 0.13 0.07 0.05 100 1 -0.16 0.24 0.04 0.00 0.00 0.00 -0.15 0.20 0.04 101 1 0.05 0.11 0.01 0.00 0.00 0.00 0.01 0.09 0.01 102 1 0.16 0.16 0.00 0.00 0.00 0.00 0.13 0.14 0.01 103 1 0.14 -0.18 -0.05 0.00 0.00 0.00 0.11 -0.11 -0.03 104 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 105 1 0.05 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 106 1 -0.01 0.04 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 107 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 108 1 -0.04 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 109 1 0.05 -0.06 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 110 1 0.00 -0.02 0.10 0.00 0.00 0.02 -0.01 -0.03 0.03 111 1 0.07 -0.10 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 112 1 -0.01 -0.08 -0.03 0.00 0.01 0.00 0.01 0.14 0.04 113 1 -0.05 -0.04 0.07 0.01 0.01 -0.01 0.08 0.06 -0.10 286 287 288 A A A Frequencies -- 1661.0727 1674.3721 1677.2789 Red. masses -- 5.6516 6.5669 6.7192 Frc consts -- 9.1875 10.8471 11.1372 IR Inten -- 3.0805 21.3082 54.2273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.07 -0.03 2 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.03 -0.17 0.07 3 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.08 0.19 -0.09 4 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.15 0.05 5 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.02 0.17 -0.07 6 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.07 -0.09 0.06 7 7 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.03 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 0.07 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 10 6 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.03 -0.03 -0.01 11 6 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 12 6 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.04 -0.02 13 6 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 14 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 15 6 0.02 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 16 7 -0.03 0.05 0.14 0.01 -0.01 -0.03 -0.02 0.03 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.10 0.06 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 19 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.13 0.14 0.02 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.19 -0.12 -0.13 21 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 0.02 22 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.17 -0.15 -0.06 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.05 0.10 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.07 -0.01 25 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.17 0.14 0.07 26 6 0.04 -0.08 -0.19 -0.01 0.02 0.05 0.03 -0.04 -0.12 27 6 0.05 0.00 -0.05 0.00 -0.01 -0.03 -0.01 0.03 0.07 28 6 -0.09 0.00 0.08 0.00 0.01 0.02 0.00 -0.03 -0.07 29 6 0.06 -0.05 -0.16 0.00 -0.01 -0.02 -0.01 0.02 0.06 30 6 -0.02 0.05 0.12 0.01 0.01 0.01 -0.02 -0.03 -0.05 31 6 0.15 0.01 -0.13 0.00 0.00 -0.01 0.00 0.01 0.02 32 6 -0.13 0.03 0.20 0.00 0.01 0.01 0.01 -0.02 -0.05 33 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 34 6 0.00 0.01 0.00 0.05 0.11 0.01 0.00 0.00 0.00 35 6 0.00 -0.02 0.00 -0.09 -0.29 -0.04 0.00 0.01 0.00 36 6 0.00 0.03 0.01 0.03 0.37 0.06 0.00 -0.01 0.00 37 6 0.01 0.00 0.00 -0.11 -0.20 -0.02 0.00 0.01 0.00 38 6 0.00 0.01 0.00 0.11 0.27 0.03 0.00 -0.01 0.00 39 6 0.01 -0.02 0.00 0.03 -0.20 -0.04 0.00 0.01 0.00 40 7 0.00 0.00 0.00 -0.04 -0.11 -0.01 0.00 0.00 0.00 41 6 -0.01 -0.03 0.00 0.13 0.04 0.00 0.00 0.00 0.00 42 7 0.00 0.00 0.00 -0.05 0.01 0.01 0.00 0.00 0.00 43 6 0.02 0.10 0.01 -0.06 -0.03 -0.02 0.01 0.00 0.00 44 6 0.01 -0.17 -0.02 0.01 0.02 0.01 0.00 0.01 0.00 45 6 0.00 0.14 0.03 -0.01 -0.02 -0.01 0.01 -0.01 0.00 46 6 0.03 -0.06 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.09 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 48 6 -0.05 -0.07 -0.03 0.03 0.01 0.01 0.00 0.00 0.00 49 7 0.00 -0.01 0.00 0.06 -0.03 -0.01 0.05 -0.02 -0.01 50 6 -0.01 -0.09 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 51 7 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.03 0.16 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 53 6 0.02 -0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 54 7 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.06 -0.14 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 56 6 -0.03 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.02 -0.10 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 58 6 -0.02 0.10 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 59 6 0.00 0.00 0.00 -0.08 0.04 0.02 -0.06 0.03 0.01 60 6 0.00 0.00 0.00 0.02 -0.03 -0.02 -0.01 -0.01 -0.02 61 6 -0.01 0.00 0.00 -0.01 0.03 0.02 0.03 0.02 0.03 62 6 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.00 -0.01 63 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.01 0.01 0.01 64 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.02 65 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.04 0.00 0.01 66 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 67 13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 69 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 72 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 73 8 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 0.01 0.00 0.00 0.07 0.03 -0.03 75 1 0.00 0.01 0.00 0.00 0.02 -0.01 -0.04 0.20 -0.06 76 1 0.00 -0.01 0.00 0.00 -0.02 0.01 0.02 -0.21 0.07 77 1 0.00 0.00 0.00 0.01 0.00 0.00 0.12 -0.01 -0.03 78 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.10 0.18 -0.10 79 1 0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.02 -0.01 0.02 80 1 -0.03 0.02 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 81 1 -0.02 -0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.10 -0.14 83 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.18 0.19 0.04 84 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.07 -0.13 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.09 86 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.17 -0.20 -0.01 87 1 -0.16 -0.01 0.17 0.04 0.00 -0.06 -0.11 0.01 0.16 88 1 -0.08 0.04 0.16 -0.02 0.00 0.02 0.05 -0.01 -0.08 89 1 -0.16 -0.09 -0.03 -0.01 -0.01 -0.01 0.05 0.03 0.02 90 1 -0.21 -0.12 -0.04 0.00 0.00 -0.01 0.02 0.02 0.02 91 1 0.05 -0.11 -0.29 0.01 0.00 -0.02 -0.03 0.01 0.06 92 1 0.01 0.01 0.00 -0.04 0.12 0.03 0.00 0.00 0.00 93 1 0.02 0.02 0.00 0.23 0.27 0.02 -0.01 -0.01 0.00 94 1 -0.01 0.00 0.00 -0.19 -0.29 -0.03 0.01 0.01 0.00 95 1 -0.01 0.02 0.01 -0.18 0.11 0.05 0.01 -0.01 0.00 96 1 0.00 0.00 0.00 0.01 0.37 0.07 0.00 -0.01 0.00 97 1 -0.06 0.29 0.01 0.02 -0.05 0.01 0.00 -0.02 0.00 98 1 -0.10 0.00 -0.04 0.00 0.00 0.00 0.01 -0.01 0.01 99 1 0.12 0.07 0.04 -0.04 -0.05 -0.02 -0.01 0.00 0.00 100 1 -0.12 0.16 0.03 0.01 -0.01 0.00 0.00 -0.01 0.00 101 1 0.01 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 102 1 0.09 0.10 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 103 1 0.08 -0.09 -0.03 -0.01 0.01 0.00 0.00 0.01 0.00 104 1 -0.01 -0.01 0.01 0.11 0.00 0.03 0.08 0.00 0.02 105 1 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.02 -0.02 -0.01 106 1 0.00 0.00 0.00 0.01 -0.02 -0.02 0.02 0.00 0.00 107 1 0.00 -0.01 -0.01 0.02 0.00 0.01 0.02 0.02 0.03 108 1 0.01 0.00 0.00 0.01 0.01 0.01 -0.05 0.03 0.01 109 1 0.00 -0.01 0.00 -0.02 0.04 0.03 -0.05 0.08 0.07 110 1 -0.01 -0.01 0.02 0.04 -0.01 -0.08 0.00 0.01 0.01 111 1 0.01 -0.01 0.00 -0.04 0.06 -0.01 0.01 -0.01 0.00 112 1 -0.02 -0.20 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 113 1 -0.11 -0.09 0.16 0.00 0.00 -0.01 0.01 0.00 -0.01 289 290 291 A A A Frequencies -- 1677.7853 1678.3084 1681.7067 Red. masses -- 5.1783 6.6494 5.9755 Frc consts -- 8.5883 11.0351 9.9569 IR Inten -- 24.5952 11.2071 332.5043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.09 -0.03 0.00 0.03 -0.01 2 6 0.00 0.03 -0.01 -0.03 -0.20 0.08 -0.01 -0.06 0.03 3 6 -0.01 -0.03 0.01 0.09 0.21 -0.11 0.03 0.07 -0.03 4 6 0.00 0.02 -0.01 0.01 -0.18 0.06 0.00 -0.05 0.02 5 6 0.00 -0.03 0.01 0.02 0.21 -0.08 0.01 0.06 -0.03 6 6 0.01 0.01 -0.01 -0.08 -0.10 0.06 -0.03 -0.03 0.02 7 7 0.00 0.01 0.00 -0.01 -0.08 0.03 0.00 -0.03 0.01 8 6 0.01 -0.01 0.00 -0.08 0.10 -0.01 -0.03 0.03 0.00 9 7 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.02 -0.01 0.00 10 6 -0.01 0.00 0.00 0.05 -0.09 0.01 0.05 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.05 0.10 -0.01 -0.03 0.01 0.01 12 6 0.00 -0.01 0.01 0.04 -0.08 0.01 0.04 0.01 -0.03 13 6 0.01 0.00 0.00 -0.04 0.03 0.01 -0.07 0.01 0.04 14 6 0.00 0.00 0.00 0.03 -0.06 0.00 0.03 0.00 -0.02 15 6 0.01 0.01 -0.01 0.00 0.05 -0.02 -0.04 -0.03 0.03 16 7 0.00 0.00 0.01 -0.01 0.02 0.03 0.04 -0.07 -0.18 17 6 -0.01 0.02 -0.01 -0.05 0.10 -0.05 0.00 -0.02 0.02 18 7 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 0.01 -0.01 19 6 0.03 -0.03 0.00 0.12 -0.13 -0.02 -0.02 0.02 0.00 20 6 -0.04 0.03 0.03 -0.16 0.11 0.11 0.03 -0.02 -0.02 21 7 0.01 -0.01 0.00 0.05 -0.04 -0.02 -0.01 0.01 0.00 22 6 -0.04 0.03 0.01 -0.15 0.13 0.05 0.03 -0.02 -0.01 23 6 0.02 -0.01 -0.02 0.09 -0.04 -0.08 -0.02 0.01 0.02 24 6 -0.01 0.02 0.00 -0.06 0.06 0.00 0.01 -0.01 0.00 25 6 0.04 -0.03 -0.02 0.14 -0.12 -0.06 -0.03 0.02 0.01 26 6 0.01 -0.01 -0.02 0.01 -0.02 -0.05 -0.09 0.10 0.30 27 6 0.00 0.00 0.01 0.00 0.01 0.03 0.02 -0.07 -0.17 28 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.07 0.14 29 6 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.05 -0.13 30 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 0.06 0.09 31 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.04 32 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.04 0.10 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 34 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.01 0.03 0.00 0.00 0.01 0.00 0.01 0.01 0.00 36 6 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 37 6 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 38 6 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 39 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 40 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 44 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 45 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.03 0.02 -0.01 46 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 -0.03 0.01 47 6 -0.04 0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.01 48 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 49 7 0.21 -0.10 -0.04 -0.01 0.01 0.00 -0.08 0.04 0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 7 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 0.02 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 54 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 6 -0.23 0.14 0.06 0.01 -0.01 0.00 0.15 -0.07 -0.02 60 6 -0.08 -0.05 -0.08 0.01 0.00 0.00 -0.12 0.05 0.01 61 6 0.18 0.08 0.14 -0.02 0.00 -0.01 0.14 -0.04 0.01 62 6 -0.15 0.00 -0.05 0.01 0.00 0.00 -0.13 0.04 0.00 63 6 0.07 0.02 0.05 -0.01 0.00 0.00 0.06 -0.05 -0.02 64 6 -0.17 -0.06 -0.12 0.01 0.00 0.01 -0.07 0.00 -0.02 65 6 0.22 -0.01 0.06 -0.02 0.00 0.00 0.12 -0.04 0.01 66 8 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.03 0.01 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 71 7 -0.01 0.01 0.00 -0.01 0.01 0.00 0.04 -0.04 -0.02 72 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.02 73 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 74 1 -0.01 0.00 0.00 0.08 0.04 -0.04 0.02 0.01 -0.01 75 1 0.01 -0.03 0.01 -0.04 0.23 -0.07 -0.01 0.07 -0.02 76 1 0.00 0.03 -0.01 0.02 -0.25 0.09 0.01 -0.08 0.03 77 1 -0.02 0.00 0.00 0.14 -0.02 -0.04 0.04 0.00 -0.01 78 1 -0.01 -0.03 0.01 0.12 0.22 -0.12 0.04 0.08 -0.04 79 1 0.01 0.00 0.00 0.06 -0.19 0.01 -0.01 -0.04 0.02 80 1 -0.01 0.01 0.00 0.07 0.01 -0.04 0.10 -0.04 -0.04 81 1 0.00 -0.01 0.01 -0.06 -0.03 0.05 0.03 0.07 -0.03 82 1 -0.04 0.02 0.03 -0.17 0.09 0.13 0.03 -0.02 -0.03 83 1 0.04 -0.04 -0.01 0.17 -0.17 -0.03 -0.03 0.03 0.00 84 1 -0.01 -0.02 0.03 -0.02 -0.06 0.11 0.01 0.01 -0.02 85 1 -0.01 0.00 0.02 -0.04 -0.01 0.08 0.01 0.00 -0.01 86 1 -0.04 0.04 0.00 -0.14 0.17 0.01 0.03 -0.03 0.00 87 1 -0.01 0.00 0.02 -0.05 0.01 0.06 0.27 -0.03 -0.37 88 1 0.00 0.00 0.00 0.02 0.00 -0.03 -0.10 0.03 0.16 89 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.09 -0.06 -0.05 90 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.03 -0.04 91 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.06 -0.03 -0.12 92 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 93 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 94 1 0.02 0.03 0.00 0.01 0.02 0.00 0.01 0.02 0.00 95 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 96 1 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 97 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 98 1 0.02 -0.03 0.01 0.00 0.00 0.00 -0.07 0.03 -0.02 99 1 -0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.03 -0.02 100 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 0.00 0.00 0.00 0.01 0.00 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 104 1 0.29 0.02 0.09 -0.01 0.00 0.00 -0.23 0.02 -0.04 105 1 0.11 -0.08 -0.04 -0.01 0.01 0.00 0.16 -0.05 0.01 106 1 0.09 0.00 0.03 -0.01 0.00 0.00 0.02 0.06 0.07 107 1 0.08 0.13 0.16 -0.01 -0.01 -0.01 0.00 0.06 0.06 108 1 -0.25 0.13 0.05 0.02 -0.01 0.00 -0.16 0.05 0.00 109 1 -0.25 0.42 0.34 0.02 -0.03 -0.02 -0.11 0.14 0.11 110 1 -0.01 -0.01 0.04 -0.01 0.00 0.04 0.02 0.01 -0.14 111 1 0.02 -0.04 0.01 0.02 -0.03 0.01 -0.08 0.12 -0.02 112 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 113 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 292 293 294 A A A Frequencies -- 1683.0229 1686.7911 2838.1585 Red. masses -- 5.6244 1.8660 1.0839 Frc consts -- 9.3865 3.1281 5.1439 IR Inten -- 482.1469 39.1990 2095.2761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 7 -0.02 0.04 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.06 -0.07 -0.19 0.00 0.00 0.01 0.00 0.00 0.00 27 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.05 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.02 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 35 6 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 36 6 0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 37 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 38 6 0.02 0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 39 6 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 40 7 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 42 7 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 43 6 -0.06 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 44 6 0.02 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 45 6 -0.05 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 46 6 0.07 -0.03 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 47 6 -0.03 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 48 6 0.05 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 49 7 -0.14 0.08 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 50 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 51 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 54 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 6 0.25 -0.12 -0.04 0.04 -0.02 -0.01 0.00 0.00 0.00 60 6 -0.17 0.08 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 61 6 0.17 -0.06 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 62 6 -0.17 0.06 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 63 6 0.08 -0.07 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 64 6 -0.08 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.15 -0.05 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 66 8 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.01 -0.01 0.01 -0.02 0.04 -0.03 -0.04 0.05 0.02 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 71 7 0.04 -0.04 -0.01 -0.14 0.13 0.05 0.00 0.00 0.00 72 8 -0.02 0.01 0.01 0.07 -0.06 -0.05 0.00 0.00 0.00 73 8 -0.01 0.01 0.00 0.04 -0.04 0.01 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 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.06 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.02 -0.05 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 82 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.17 0.02 0.24 0.01 0.00 -0.01 -0.01 0.00 0.00 88 1 0.07 -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.06 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.04 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 94 1 -0.03 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 95 1 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.06 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 97 1 0.02 -0.01 0.01 0.00 0.07 -0.01 0.00 -0.01 -0.01 98 1 -0.09 0.05 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 99 1 -0.05 -0.07 -0.04 0.00 -0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 102 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 103 1 -0.01 0.01 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 104 1 -0.37 0.03 -0.08 -0.06 0.00 -0.01 0.00 0.00 0.00 105 1 0.22 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 106 1 0.02 0.08 0.09 0.00 0.01 0.01 0.00 0.00 0.00 107 1 -0.01 0.07 0.06 0.00 0.01 0.01 0.00 0.00 0.00 108 1 -0.19 0.06 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 109 1 -0.12 0.15 0.11 -0.02 0.02 0.02 0.00 0.00 0.00 110 1 0.03 0.06 -0.23 -0.09 -0.15 0.66 0.59 -0.78 -0.18 111 1 -0.12 0.20 -0.04 0.34 -0.57 0.09 -0.01 0.00 0.01 112 1 -0.01 0.02 0.00 0.00 0.02 0.01 0.00 0.00 0.00 113 1 0.01 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 295 296 297 A A A Frequencies -- 3046.8134 3103.6187 3172.6028 Red. masses -- 1.0866 1.0885 1.0873 Frc consts -- 5.9433 6.1777 6.4480 IR Inten -- 55.5868 15.0653 27.1370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 -0.07 -0.05 -0.02 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 8 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 7 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 7 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 -0.01 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.06 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 -0.01 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 0.76 0.58 0.29 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 -0.03 -0.02 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 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 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 0.10 0.67 0.73 0.00 0.00 0.00 -0.01 -0.02 -0.03 105 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.01 0.05 107 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.15 0.09 108 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.16 -0.61 -0.68 109 1 -0.06 0.00 -0.03 0.00 0.00 0.00 -0.19 -0.03 -0.10 110 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 0.00 298 299 300 A A A Frequencies -- 3176.5988 3181.4840 3182.3560 Red. masses -- 1.0883 1.0854 1.0717 Frc consts -- 6.4702 6.4728 6.3947 IR Inten -- 7.2279 2.5879 633.2990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.07 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 8 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 7 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 7 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.05 0.03 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 66 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 -0.01 0.00 0.01 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 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.11 -0.01 0.10 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.03 -0.12 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.80 0.48 0.19 0.00 0.00 0.00 0.01 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 0.01 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 -0.01 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 -0.01 -0.02 -0.01 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.01 100 1 0.00 0.00 0.00 -0.20 -0.12 -0.01 0.01 0.01 0.00 101 1 0.00 0.00 0.00 -0.02 0.62 0.10 0.00 -0.01 0.00 102 1 0.00 0.00 0.00 0.60 -0.33 -0.13 -0.02 0.01 0.00 103 1 0.00 0.00 0.00 -0.21 -0.12 0.03 0.01 0.00 0.00 104 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.06 106 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.19 -0.02 -0.08 107 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 -0.04 -0.17 -0.19 109 1 -0.01 0.00 0.00 0.03 0.00 0.01 0.82 0.12 0.43 110 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 0.01 0.00 0.00 0.00 0.00 301 302 303 A A A Frequencies -- 3184.5499 3185.8997 3186.9544 Red. masses -- 1.0892 1.0856 1.0856 Frc consts -- 6.5078 6.4920 6.4967 IR Inten -- 13.6662 0.4480 0.2289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 7 7 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 7 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 6 -0.07 -0.02 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 0.01 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.04 0.02 0.03 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.02 -0.03 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 8 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 7 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 7 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.31 0.51 -0.29 75 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.44 0.04 0.13 76 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.02 0.04 77 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.26 -0.48 0.10 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.78 0.26 -0.56 -0.04 -0.01 0.03 -0.02 -0.01 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 0.01 -0.03 -0.08 0.15 0.00 0.00 0.00 84 1 -0.01 0.02 -0.01 -0.30 0.47 -0.14 0.00 0.00 0.00 85 1 0.02 -0.01 -0.02 0.47 -0.25 -0.39 0.00 0.00 0.00 86 1 -0.01 -0.01 0.02 -0.10 -0.20 0.39 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 0.03 0.01 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 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 0.01 0.00 0.01 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 0.00 304 305 306 A A A Frequencies -- 3187.3972 3189.1747 3189.4681 Red. masses -- 1.0886 1.0858 1.0872 Frc consts -- 6.5162 6.5067 6.5162 IR Inten -- 9.8904 3.6047 13.6115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.06 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 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 -0.05 -0.01 0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.03 0.02 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 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.04 0.03 0.00 0.00 0.00 0.00 40 7 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 7 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.03 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 66 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 -0.02 -0.03 0.02 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.22 -0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.68 0.04 -0.61 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 0.10 0.20 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.18 0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.65 0.12 0.00 -0.03 -0.01 93 1 0.00 0.00 0.00 0.36 -0.20 -0.08 -0.02 0.01 0.00 94 1 0.00 0.00 0.00 0.19 -0.09 -0.05 -0.01 0.00 0.00 95 1 0.00 0.00 0.00 -0.48 -0.31 0.01 0.02 0.01 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 -0.01 0.00 99 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.06 0.02 100 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 0.01 0.01 105 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.15 -0.17 106 1 0.01 0.00 0.00 0.04 0.00 0.02 0.79 0.07 0.35 107 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.23 0.17 0.10 108 1 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.09 0.11 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.03 0.12 110 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 0.00 307 308 309 A A A Frequencies -- 3192.3166 3194.5906 3195.6982 Red. masses -- 1.0899 1.0893 1.0899 Frc consts -- 6.5439 6.5498 6.5580 IR Inten -- 11.4447 14.1480 10.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 -0.01 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.05 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 8 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 7 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 7 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 0.05 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 0.01 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 -0.01 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 0.05 0.12 -0.23 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 -0.53 0.17 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.06 -0.10 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.31 0.60 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 -0.01 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 0.00 0.00 0.00 0.00 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 -0.53 0.80 -0.24 0.00 0.01 0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.42 0.24 0.01 0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.01 -0.56 -0.09 0.00 0.00 0.00 102 1 0.00 0.00 0.00 0.45 -0.24 -0.10 0.00 0.00 0.00 103 1 0.00 0.00 0.00 -0.36 -0.21 0.05 0.00 0.00 0.00 104 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 105 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.04 0.00 0.02 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.06 0.01 0.03 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 0.01 0.00 0.00 0.00 0.00 310 311 312 A A A Frequencies -- 3196.6198 3198.7579 3205.2315 Red. masses -- 1.0899 1.0897 1.0925 Frc consts -- 6.5616 6.5695 6.6127 IR Inten -- 7.8181 21.5408 5.2660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 8 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 -0.02 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.05 0.03 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 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 40 7 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 7 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.07 -0.10 0.06 0.00 0.01 0.00 0.00 0.00 0.00 75 1 0.66 -0.06 -0.18 0.05 0.00 -0.01 0.00 0.00 0.00 76 1 -0.28 0.03 0.07 0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.30 -0.56 0.12 0.02 -0.04 0.01 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 -0.01 0.01 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 0.01 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 -0.01 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 -0.03 -0.01 -0.01 0.23 0.04 0.00 0.00 0.00 93 1 -0.04 0.02 0.01 0.56 -0.30 -0.12 0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.37 0.18 0.09 0.00 0.00 0.00 95 1 -0.02 -0.02 0.00 0.49 0.32 -0.01 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 0.45 0.26 0.01 101 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.15 0.02 102 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.15 -0.06 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.39 -0.10 104 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 -0.02 0.00 313 314 315 A A A Frequencies -- 3207.3358 3207.3954 3207.9644 Red. masses -- 1.0946 1.0948 1.0946 Frc consts -- 6.6343 6.6359 6.6372 IR Inten -- 2.5772 27.8105 30.6481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.05 0.03 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 3 6 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 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 -0.02 0.03 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.04 0.02 0.04 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 -0.02 0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 35 6 -0.04 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 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 -0.06 0.03 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 39 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 7 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 7 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.07 0.11 -0.07 0.00 -0.01 0.00 0.31 0.51 -0.29 75 1 0.12 -0.01 -0.03 0.00 0.00 0.00 0.49 -0.05 -0.14 76 1 0.12 -0.01 -0.03 0.00 0.00 0.00 0.42 -0.04 -0.11 77 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.10 0.19 -0.04 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 0.02 -0.01 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 -0.02 0.03 0.08 0.19 -0.35 0.00 0.01 -0.01 84 1 -0.01 0.02 -0.01 0.12 -0.20 0.06 0.00 0.00 0.00 85 1 -0.04 0.02 0.04 0.49 -0.26 -0.40 0.01 -0.01 -0.01 86 1 -0.01 -0.02 0.04 0.11 0.24 -0.47 0.00 0.01 -0.01 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 -0.39 -0.07 0.00 -0.04 -0.01 0.00 0.12 0.02 93 1 0.41 -0.21 -0.09 0.04 -0.02 -0.01 -0.12 0.06 0.03 94 1 0.63 -0.32 -0.16 0.06 -0.03 -0.02 -0.12 0.06 0.03 95 1 0.12 0.08 0.00 0.01 0.01 0.00 -0.03 -0.02 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 0.00 316 317 318 A A A Frequencies -- 3210.7514 3211.3119 3212.8918 Red. masses -- 1.0965 1.0936 1.0928 Frc consts -- 6.6602 6.6449 6.6462 IR Inten -- 37.5513 18.8362 14.8587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 -0.05 -0.03 -0.01 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 0.00 0.00 0.00 -0.01 -0.03 -0.06 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 33 8 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 7 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 7 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.00 63 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 64 6 0.00 0.00 0.00 -0.06 0.04 0.02 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 0.00 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 0.52 0.31 0.14 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.03 90 1 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.35 0.66 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.08 0.03 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 94 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 95 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 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 0.57 0.33 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 101 1 -0.01 0.50 0.08 0.00 0.00 0.00 0.00 0.00 0.00 102 1 -0.32 0.18 0.07 0.00 0.00 0.00 0.00 0.00 0.00 103 1 -0.33 -0.20 0.05 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 -0.07 -0.28 -0.31 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.19 0.02 0.09 0.00 0.00 0.00 107 1 -0.01 0.00 0.00 0.64 -0.49 -0.28 0.00 0.00 0.00 108 1 0.00 0.00 0.00 -0.04 -0.13 -0.14 0.00 0.00 0.00 109 1 -0.01 0.00 0.00 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 319 320 321 A A A Frequencies -- 3213.6614 3217.1214 3217.2026 Red. masses -- 1.0977 1.0960 1.0958 Frc consts -- 6.6791 6.6833 6.6827 IR Inten -- 13.7775 32.9104 7.8109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 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 6 -0.01 0.00 0.00 -0.07 0.01 0.02 0.02 0.00 -0.01 6 6 0.00 0.01 0.00 -0.02 0.03 -0.01 0.01 -0.01 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 0.01 -0.02 0.02 0.03 -0.06 23 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 -0.01 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 35 6 0.03 -0.01 -0.01 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 -0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 39 6 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 7 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 7 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.03 -0.05 0.03 -0.12 -0.20 0.11 0.04 0.07 -0.04 75 1 -0.04 0.00 0.01 -0.13 0.01 0.04 0.05 -0.01 -0.01 76 1 0.09 -0.01 -0.02 0.74 -0.07 -0.20 -0.26 0.03 0.07 77 1 0.04 -0.07 0.02 0.20 -0.37 0.08 -0.07 0.13 -0.03 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 0.02 -0.01 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 -0.06 -0.13 0.25 -0.17 -0.36 0.69 84 1 0.00 0.00 0.00 0.08 -0.12 0.04 0.21 -0.33 0.10 85 1 0.00 0.00 0.00 0.06 -0.03 -0.05 0.17 -0.09 -0.14 86 1 0.00 0.00 0.00 0.01 0.02 -0.04 0.03 0.06 -0.11 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.02 0.01 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 90 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 91 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.01 0.56 0.10 0.00 -0.06 -0.01 0.00 0.02 0.00 93 1 -0.34 0.18 0.07 0.03 -0.02 -0.01 -0.01 0.01 0.00 94 1 0.40 -0.20 -0.10 -0.07 0.03 0.02 0.03 -0.01 -0.01 95 1 0.45 0.29 -0.01 -0.08 -0.05 0.00 0.03 0.02 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 0.00 322 323 324 A A A Frequencies -- 3218.2655 3219.2069 3238.2918 Red. masses -- 1.0964 1.0954 1.0911 Frc consts -- 6.6903 6.6881 6.7413 IR Inten -- 12.6660 20.4456 3.3370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 -0.05 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 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 7 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 7 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 -0.03 -0.08 -0.03 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 -0.01 -0.05 -0.06 0.00 0.00 0.00 63 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 64 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.01 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 0.61 0.37 0.16 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.28 0.02 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.05 -0.26 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.11 -0.07 -0.02 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 0.33 0.89 0.31 99 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.14 0.58 0.64 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.33 0.03 0.14 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.24 -0.18 -0.11 0.00 0.00 0.00 108 1 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.00 0.00 0.00 109 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 0.01 110 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 0.00 325 326 327 A A A Frequencies -- 3244.1142 3248.7611 3343.2189 Red. masses -- 1.0910 1.0921 1.0704 Frc consts -- 6.7650 6.7915 7.0487 IR Inten -- 3.9801 2.8612 734.1829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 -0.08 0.03 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 6 -0.06 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 8 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 7 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 7 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.06 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 0.00 0.01 0.00 0.05 0.93 -0.36 0.00 0.00 0.00 81 1 0.74 -0.65 -0.18 -0.01 0.01 0.00 0.00 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 0.00 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 -0.01 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 -0.03 0.01 0.01 0.00 0.00 0.00 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 0.00 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 -0.01 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 -0.01 0.02 -0.01 111 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.22 -0.05 -0.97 112 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 0.00 328 329 330 A A A Frequencies -- 3350.6461 3554.0763 3668.2440 Red. masses -- 1.0881 1.0586 1.0801 Frc consts -- 7.1977 7.8784 8.5627 IR Inten -- 35.4740 526.4410 38.6278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.06 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 6 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 8 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 7 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 7 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 0.00 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.00 0.00 0.00 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 0.01 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 0.19 -0.56 0.81 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 0.88 0.09 0.46 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 0.02 0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 112 1 0.00 0.00 0.00 0.09 0.00 -0.14 0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.00 0.83 0.53 0.00 0.00 0.00 331 332 333 A A A Frequencies -- 3676.1620 3681.4516 3818.9149 Red. masses -- 1.0806 1.0801 1.0690 Frc consts -- 8.6037 8.6247 9.1858 IR Inten -- 53.1171 40.9354 101.1946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.07 0.03 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 7 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 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 6 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 8 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 7 -0.07 0.01 0.01 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 7 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 7 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 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 70 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 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 0.91 -0.41 -0.06 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 0.01 -0.01 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 0.97 -0.10 -0.20 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 0.57 0.13 -0.80 113 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 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 8 and mass 15.99491 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 7 and mass 14.00307 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 6 and mass 12.00000 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 8 and mass 15.99491 Atom 67 has atomic number 13 and mass 26.98154 Atom 68 has atomic number 8 and mass 15.99491 Atom 69 has atomic number 8 and mass 15.99491 Atom 70 has atomic number 8 and mass 15.99491 Atom 71 has atomic number 7 and mass 14.00307 Atom 72 has atomic number 8 and mass 15.99491 Atom 73 has atomic number 8 and mass 15.99491 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 Atom 100 has atomic number 1 and mass 1.00783 Atom 101 has atomic number 1 and mass 1.00783 Atom 102 has atomic number 1 and mass 1.00783 Atom 103 has atomic number 1 and mass 1.00783 Atom 104 has atomic number 1 and mass 1.00783 Atom 105 has atomic number 1 and mass 1.00783 Atom 106 has atomic number 1 and mass 1.00783 Atom 107 has atomic number 1 and mass 1.00783 Atom 108 has atomic number 1 and mass 1.00783 Atom 109 has atomic number 1 and mass 1.00783 Atom 110 has atomic number 1 and mass 1.00783 Atom 111 has atomic number 1 and mass 1.00783 Atom 112 has atomic number 1 and mass 1.00783 Atom 113 has atomic number 1 and mass 1.00783 Molecular mass: 981.29276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99999 -0.00309 -0.00127 Y 0.00309 1.00000 0.00018 Z 0.00127 -0.00018 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00170 0.00086 0.00069 Rotational constants (GHZ): 0.03548 0.01783 0.01428 Zero-point vibrational energy 2258710.8 (Joules/Mol) 539.84484 (Kcal/Mol) Warning -- explicit consideration of 103 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.07 11.18 20.20 24.75 27.89 (Kelvin) 32.67 39.56 40.53 44.32 45.74 46.67 52.95 56.72 60.27 75.77 80.88 85.57 86.11 103.12 109.07 110.42 112.46 133.19 148.51 157.41 165.54 182.73 191.97 210.08 218.55 230.12 243.27 257.73 268.65 270.32 275.41 284.12 296.12 300.46 314.10 316.65 328.76 345.73 351.94 352.80 373.83 376.02 376.16 376.80 382.85 389.38 404.28 419.83 440.76 445.87 449.90 452.91 466.16 473.91 478.39 479.77 491.50 492.82 503.73 521.20 523.62 546.88 563.12 579.68 610.27 621.91 634.37 639.46 643.22 650.46 653.00 663.88 670.46 672.46 679.38 711.14 722.44 724.35 737.24 748.67 759.51 774.98 795.53 801.96 807.05 807.82 816.10 817.56 829.43 836.48 838.11 840.06 845.76 848.86 852.74 858.41 860.75 870.91 893.85 897.57 907.29 909.43 914.85 915.76 929.48 931.20 966.50 990.93 997.21 1011.10 1022.78 1025.68 1043.41 1054.06 1063.19 1067.13 1074.10 1075.37 1078.30 1083.84 1092.84 1094.14 1094.58 1101.24 1104.15 1106.26 1110.20 1114.19 1118.82 1119.18 1119.64 1137.70 1149.06 1152.70 1159.21 1162.29 1170.43 1214.28 1234.21 1239.91 1240.22 1243.03 1244.12 1249.21 1255.02 1257.56 1259.16 1266.94 1270.23 1293.77 1305.16 1307.79 1308.66 1309.92 1315.64 1321.72 1322.63 1338.30 1347.63 1351.87 1357.64 1361.21 1362.36 1368.28 1371.22 1373.17 1378.76 1390.35 1408.68 1411.58 1413.60 1419.11 1431.38 1433.69 1444.44 1448.94 1451.75 1458.54 1459.96 1467.00 1469.31 1479.04 1490.50 1493.94 1502.94 1508.58 1521.71 1522.68 1532.27 1553.13 1612.68 1621.62 1628.24 1643.31 1644.66 1646.44 1647.57 1652.45 1658.69 1661.15 1692.22 1693.70 1698.17 1698.23 1700.12 1702.19 1716.37 1731.39 1774.77 1781.69 1789.42 1799.63 1806.80 1807.67 1811.08 1819.88 1834.70 1835.89 1855.60 1864.68 1868.11 1875.81 1886.01 1889.73 1895.84 1916.92 1922.96 1927.19 1931.37 1938.07 1945.95 1957.41 1963.51 1964.79 1968.88 1981.24 1994.43 2003.41 2008.07 2016.00 2018.11 2027.85 2054.00 2060.15 2062.57 2064.15 2106.76 2109.06 2110.58 2118.45 2136.16 2143.31 2145.40 2147.30 2157.10 2159.51 2171.14 2173.21 2187.19 2201.08 2202.40 2203.24 2206.44 2222.69 2250.55 2256.41 2284.32 2293.63 2318.30 2321.62 2332.66 2352.80 2353.59 2354.24 2354.71 2357.44 2358.75 2373.62 2377.74 2386.92 2389.91 2409.05 2413.23 2413.96 2414.71 2419.60 2421.49 2426.91 4083.47 4383.68 4465.41 4564.66 4570.41 4577.44 4578.69 4581.85 4583.79 4585.31 4585.95 4588.51 4588.93 4593.03 4596.30 4597.89 4599.22 4602.29 4611.61 4614.64 4614.72 4615.54 4619.55 4620.36 4622.63 4623.74 4628.71 4628.83 4630.36 4631.71 4659.17 4667.55 4674.24 4810.14 4820.83 5113.52 5277.78 5289.17 5296.78 5494.56 Zero-point correction= 0.860298 (Hartree/Particle) Thermal correction to Energy= 0.919869 Thermal correction to Enthalpy= 0.920813 Thermal correction to Gibbs Free Energy= 0.758935 Sum of electronic and zero-point Energies= -3211.994818 Sum of electronic and thermal Energies= -3211.935247 Sum of electronic and thermal Enthalpies= -3211.934302 Sum of electronic and thermal Free Energies= -3212.096180 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 577.226 237.478 340.700 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.525 Rotational 0.889 2.981 41.693 Vibrational 575.449 231.516 252.481 Vibration 1 0.593 1.987 8.927 Vibration 2 0.593 1.987 8.513 Vibration 3 0.593 1.986 7.337 Vibration 4 0.593 1.986 6.933 Vibration 5 0.593 1.986 6.696 Vibration 6 0.593 1.985 6.382 Vibration 7 0.593 1.984 6.003 Vibration 8 0.593 1.984 5.954 Vibration 9 0.594 1.984 5.777 Vibration 10 0.594 1.983 5.715 Vibration 11 0.594 1.983 5.674 Vibration 12 0.594 1.982 5.424 Vibration 13 0.594 1.981 5.288 Vibration 14 0.595 1.980 5.168 Vibration 15 0.596 1.977 4.715 Vibration 16 0.596 1.975 4.586 Vibration 17 0.597 1.974 4.475 Vibration 18 0.597 1.973 4.462 Vibration 19 0.598 1.968 4.107 Vibration 20 0.599 1.965 3.997 Vibration 21 0.599 1.965 3.972 Vibration 22 0.599 1.964 3.936 Vibration 23 0.602 1.954 3.605 Vibration 24 0.605 1.947 3.393 Vibration 25 0.606 1.942 3.279 Vibration 26 0.608 1.937 3.182 Vibration 27 0.611 1.926 2.991 Vibration 28 0.613 1.920 2.896 Vibration 29 0.617 1.907 2.724 Vibration 30 0.619 1.901 2.648 Vibration 31 0.622 1.891 2.550 Vibration 32 0.625 1.881 2.446 Vibration 33 0.629 1.868 2.337 Vibration 34 0.632 1.858 2.260 Vibration 35 0.633 1.856 2.249 Vibration 36 0.634 1.852 2.214 Vibration 37 0.637 1.843 2.156 Vibration 38 0.640 1.832 2.081 Vibration 39 0.642 1.827 2.054 Vibration 40 0.646 1.813 1.973 Vibration 41 0.647 1.810 1.958 Vibration 42 0.651 1.798 1.891 Vibration 43 0.657 1.779 1.801 Vibration 44 0.660 1.772 1.769 Vibration 45 0.660 1.771 1.765 Vibration 46 0.668 1.746 1.663 Vibration 47 0.669 1.744 1.653 Vibration 48 0.669 1.743 1.652 Vibration 49 0.669 1.743 1.649 Vibration 50 0.672 1.735 1.621 Vibration 51 0.674 1.727 1.592 Vibration 52 0.681 1.709 1.528 Vibration 53 0.687 1.689 1.464 Vibration 54 0.697 1.662 1.382 Vibration 55 0.699 1.655 1.363 Vibration 56 0.701 1.649 1.348 Vibration 57 0.702 1.645 1.337 Vibration 58 0.709 1.627 1.290 Vibration 59 0.712 1.617 1.263 Vibration 60 0.714 1.611 1.248 Vibration 61 0.715 1.609 1.243 Vibration 62 0.721 1.592 1.205 Vibration 63 0.722 1.590 1.200 Vibration 64 0.727 1.575 1.166 Vibration 65 0.736 1.550 1.112 Vibration 66 0.737 1.547 1.105 Vibration 67 0.750 1.513 1.039 Vibration 68 0.759 1.489 0.995 Vibration 69 0.768 1.464 0.952 Vibration 70 0.786 1.418 0.878 Vibration 71 0.793 1.400 0.851 Vibration 72 0.801 1.381 0.824 Vibration 73 0.804 1.373 0.813 Vibration 74 0.806 1.367 0.805 Vibration 75 0.811 1.356 0.789 Vibration 76 0.812 1.352 0.784 Vibration 77 0.819 1.336 0.762 Vibration 78 0.823 1.325 0.749 Vibration 79 0.825 1.322 0.745 Vibration 80 0.829 1.312 0.731 Vibration 81 0.850 1.263 0.673 Vibration 82 0.857 1.245 0.653 Vibration 83 0.859 1.242 0.650 Vibration 84 0.867 1.223 0.628 Vibration 85 0.875 1.205 0.609 Vibration 86 0.883 1.188 0.592 Vibration 87 0.894 1.165 0.568 Vibration 88 0.908 1.133 0.538 Vibration 89 0.913 1.124 0.529 Vibration 90 0.917 1.116 0.522 Vibration 91 0.917 1.115 0.521 Vibration 92 0.923 1.102 0.510 Vibration 93 0.924 1.100 0.508 Vibration 94 0.933 1.082 0.492 Vibration 95 0.938 1.072 0.483 Vibration 96 0.939 1.069 0.481 Vibration 97 0.941 1.066 0.478 Vibration 98 0.945 1.058 0.471 Vibration 99 0.947 1.053 0.467 Vibration 100 0.950 1.047 0.462 Vibration 101 0.954 1.039 0.455 Vibration 102 0.956 1.036 0.453 Vibration 103 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot -349.085330 -803.798676 Total V=0 46.623212 107.353913 Vib (Bot) -366.627899 -844.191935 Vib (Bot) 1 0.328560D+02 1.516615 3.492135 Vib (Bot) 2 0.266757D+02 1.426116 3.283754 Vib (Bot) 3 0.147537D+02 1.168901 2.691494 Vib (Bot) 4 0.120431D+02 1.080738 2.488491 Vib (Bot) 5 0.106862D+02 1.028822 2.368950 Vib (Bot) 6 0.912067D+01 0.960027 2.210543 Vib (Bot) 7 0.753182D+01 0.876900 2.019137 Vib (Bot) 8 0.735130D+01 0.866364 1.994877 Vib (Bot) 9 0.672085D+01 0.827424 1.905215 Vib (Bot) 10 0.651236D+01 0.813738 1.873701 Vib (Bot) 11 0.638135D+01 0.804912 1.853379 Vib (Bot) 12 0.562345D+01 0.750003 1.726945 Vib (Bot) 13 0.524829D+01 0.720018 1.657902 Vib (Bot) 14 0.493846D+01 0.693592 1.597054 Vib (Bot) 15 0.392461D+01 0.593796 1.367266 Vib (Bot) 16 0.367510D+01 0.565269 1.301579 Vib (Bot) 17 0.347234D+01 0.540622 1.244828 Vib (Bot) 18 0.345040D+01 0.537869 1.238489 Vib (Bot) 19 0.287702D+01 0.458943 1.056756 Vib (Bot) 20 0.271842D+01 0.434317 1.000051 Vib (Bot) 21 0.268475D+01 0.428903 0.987586 Vib (Bot) 22 0.263544D+01 0.420853 0.969049 Vib (Bot) 23 0.222002D+01 0.346357 0.797516 Vib (Bot) 24 0.198700D+01 0.298199 0.686628 Vib (Bot) 25 0.187225D+01 0.272363 0.627138 Vib (Bot) 26 0.177816D+01 0.249971 0.575579 Vib (Bot) 27 0.160643D+01 0.205861 0.474012 Vib (Bot) 28 0.152656D+01 0.183715 0.423019 Vib (Bot) 29 0.139028D+01 0.143102 0.329505 Vib (Bot) 30 0.133415D+01 0.125205 0.288295 Vib (Bot) 31 0.126399D+01 0.101745 0.234276 Vib (Bot) 32 0.119223D+01 0.076361 0.175828 Vib (Bot) 33 0.112160D+01 0.049839 0.114760 Vib (Bot) 34 0.107312D+01 0.030650 0.070574 Vib (Bot) 35 0.106606D+01 0.027781 0.063969 Vib (Bot) 36 0.104503D+01 0.019129 0.044045 Vib (Bot) 37 0.101069D+01 0.004617 0.010630 Vib (Bot) 38 0.966642D+00 -0.014734 -0.033927 Vib (Bot) 39 0.951538D+00 -0.021574 -0.049676 Vib (Bot) 40 0.906703D+00 -0.042535 -0.097940 Vib (Bot) 41 0.898739D+00 -0.046366 -0.106763 Vib (Bot) 42 0.862516D+00 -0.064233 -0.147901 Vib (Bot) 43 0.815889D+00 -0.088369 -0.203477 Vib (Bot) 44 0.799903D+00 -0.096963 -0.223265 Vib (Bot) 45 0.797728D+00 -0.098145 -0.225987 Vib (Bot) 46 0.747602D+00 -0.126330 -0.290885 Vib (Bot) 47 0.742704D+00 -0.129184 -0.297457 Vib (Bot) 48 0.742391D+00 -0.129367 -0.297880 Vib (Bot) 49 0.740960D+00 -0.130205 -0.299808 Vib (Bot) 50 0.727726D+00 -0.138032 -0.317831 Vib (Bot) 51 0.713880D+00 -0.146375 -0.337040 Vib (Bot) 52 0.683882D+00 -0.165019 -0.379969 Vib (Bot) 53 0.654718D+00 -0.183946 -0.423551 Vib (Bot) 54 0.618563D+00 -0.208616 -0.480356 Vib (Bot) 55 0.610221D+00 -0.214513 -0.493934 Vib (Bot) 56 0.603768D+00 -0.219130 -0.504566 Vib (Bot) 57 0.599016D+00 -0.222562 -0.512468 Vib (Bot) 58 0.578809D+00 -0.237465 -0.546783 Vib (Bot) 59 0.567475D+00 -0.246054 -0.566559 Vib (Bot) 60 0.561079D+00 -0.250976 -0.577894 Vib (Bot) 61 0.559140D+00 -0.252480 -0.581356 Vib (Bot) 62 0.543006D+00 -0.265195 -0.610634 Vib (Bot) 63 0.541229D+00 -0.266619 -0.613912 Vib (Bot) 64 0.526933D+00 -0.278244 -0.640682 Vib (Bot) 65 0.505216D+00 -0.296523 -0.682769 Vib (Bot) 66 0.502316D+00 -0.299023 -0.688526 Vib (Bot) 67 0.475644D+00 -0.322718 -0.743085 Vib (Bot) 68 0.458245D+00 -0.338902 -0.780351 Vib (Bot) 69 0.441449D+00 -0.355119 -0.817693 Vib (Bot) 70 0.412647D+00 -0.384422 -0.885164 Vib (Bot) 71 0.402392D+00 -0.395350 -0.910328 Vib (Bot) 72 0.391793D+00 -0.406943 -0.937021 Vib (Bot) 73 0.387574D+00 -0.411645 -0.947848 Vib (Bot) 74 0.384498D+00 -0.415106 -0.955817 Vib (Bot) 75 0.378676D+00 -0.421732 -0.971075 Vib (Bot) 76 0.376661D+00 -0.424049 -0.976410 Vib (Bot) 77 0.368184D+00 -0.433935 -0.999172 Vib (Bot) 78 0.363184D+00 -0.439874 -1.012846 Vib (Bot) 79 0.361684D+00 -0.441670 -1.016983 Vib (Bot) 80 0.356553D+00 -0.447876 -1.031272 Vib (Bot) 81 0.334205D+00 -0.475987 -1.096002 Vib (Bot) 82 0.326702D+00 -0.485848 -1.118707 Vib (Bot) 83 0.325454D+00 -0.487510 -1.122533 Vib (Bot) 84 0.317196D+00 -0.498672 -1.148235 Vib (Bot) 85 0.310100D+00 -0.508499 -1.170862 Vib (Bot) 86 0.303555D+00 -0.517762 -1.192191 Vib (Bot) 87 0.294516D+00 -0.530890 -1.222420 Vib (Bot) 88 0.283029D+00 -0.548169 -1.262206 Vib (Bot) 89 0.279546D+00 -0.553546 -1.274587 Vib (Bot) 90 0.276828D+00 -0.557790 -1.284359 Vib (Bot) 91 0.276424D+00 -0.558424 -1.285819 Vib (Bot) 92 0.272081D+00 -0.565302 -1.301657 Vib (Bot) 93 0.271321D+00 -0.566516 -1.304451 Vib (Bot) 94 0.265262D+00 -0.576325 -1.327036 Vib (Bot) 95 0.261739D+00 -0.582132 -1.340409 Vib (Bot) 96 0.260933D+00 -0.583472 -1.343493 Vib (Bot) 97 0.259973D+00 -0.585072 -1.347178 Vib (Bot) 98 0.257189D+00 -0.589747 -1.357943 Vib (Bot) 99 0.255690D+00 -0.592286 -1.363789 Vib (Bot) 100 0.253833D+00 -0.595452 -1.371078 Vib (Bot) 101 0.251143D+00 -0.600078 -1.381732 Vib (Bot) 102 0.250043D+00 -0.601986 -1.386124 Vib (Bot) 103 0.245334D+00 -0.610243 -1.405136 Vib (V=0) 29.080643 66.960654 Vib (V=0) 1 0.333598D+02 1.523224 3.507352 Vib (V=0) 2 0.271804D+02 1.434256 3.302497 Vib (V=0) 3 0.152622D+02 1.183616 2.725377 Vib (V=0) 4 0.125535D+02 1.098764 2.529997 Vib (V=0) 5 0.111979D+02 1.049135 2.415723 Vib (V=0) 6 0.963436D+01 0.983823 2.265336 Vib (V=0) 7 0.804840D+01 0.905710 2.085473 Vib (V=0) 8 0.786829D+01 0.895880 2.062840 Vib (V=0) 9 0.723942D+01 0.859704 1.979542 Vib (V=0) 10 0.703152D+01 0.847049 1.950403 Vib (V=0) 11 0.690090D+01 0.838906 1.931652 Vib (V=0) 12 0.614564D+01 0.788567 1.815742 Vib (V=0) 13 0.577205D+01 0.761330 1.753028 Vib (V=0) 14 0.546371D+01 0.737487 1.698128 Vib (V=0) 15 0.445633D+01 0.648977 1.494325 Vib (V=0) 16 0.420895D+01 0.624174 1.437214 Vib (V=0) 17 0.400815D+01 0.602944 1.388330 Vib (V=0) 18 0.398644D+01 0.600585 1.382897 Vib (V=0) 19 0.342015D+01 0.534045 1.229683 Vib (V=0) 20 0.326402D+01 0.513753 1.182960 Vib (V=0) 21 0.323091D+01 0.509325 1.172763 Vib (V=0) 22 0.318245D+01 0.502761 1.157651 Vib (V=0) 23 0.277563D+01 0.443361 1.020877 Vib (V=0) 24 0.254895D+01 0.406361 0.935680 Vib (V=0) 25 0.243786D+01 0.387009 0.891121 Vib (V=0) 26 0.234712D+01 0.370535 0.853189 Vib (V=0) 27 0.218244D+01 0.338942 0.780444 Vib (V=0) 28 0.210636D+01 0.323533 0.744962 Vib (V=0) 29 0.197746D+01 0.296107 0.681811 Vib (V=0) 30 0.192477D+01 0.284378 0.654804 Vib (V=0) 31 0.185929D+01 0.269348 0.620197 Vib (V=0) 32 0.179283D+01 0.253540 0.583798 Vib (V=0) 33 0.172800D+01 0.237545 0.546967 Vib (V=0) 34 0.168389D+01 0.226314 0.521106 Vib (V=0) 35 0.167749D+01 0.224660 0.517298 Vib (V=0) 36 0.165848D+01 0.219712 0.505905 Vib (V=0) 37 0.162760D+01 0.211548 0.487108 Vib (V=0) 38 0.158830D+01 0.200933 0.462664 Vib (V=0) 39 0.157491D+01 0.197255 0.454196 Vib (V=0) 40 0.153543D+01 0.186229 0.428809 Vib (V=0) 41 0.152846D+01 0.184254 0.424261 Vib (V=0) 42 0.149696D+01 0.175211 0.403438 Vib (V=0) 43 0.145691D+01 0.163432 0.376317 Vib (V=0) 44 0.144332D+01 0.159361 0.366943 Vib (V=0) 45 0.144147D+01 0.158806 0.365665 Vib (V=0) 46 0.139939D+01 0.145940 0.336039 Vib (V=0) 47 0.139533D+01 0.144676 0.333128 Vib (V=0) 48 0.139507D+01 0.144595 0.332942 Vib (V=0) 49 0.139388D+01 0.144226 0.332091 Vib (V=0) 50 0.138294D+01 0.140804 0.324212 Vib (V=0) 51 0.137156D+01 0.137216 0.315952 Vib (V=0) 52 0.134717D+01 0.129422 0.298005 Vib (V=0) 53 0.132381D+01 0.121824 0.280510 Vib (V=0) 54 0.129537D+01 0.112395 0.258800 Vib (V=0) 55 0.128890D+01 0.110221 0.253793 Vib (V=0) 56 0.128392D+01 0.108539 0.249920 Vib (V=0) 57 0.128027D+01 0.107301 0.247070 Vib (V=0) 58 0.126487D+01 0.102044 0.234966 Vib (V=0) 59 0.125632D+01 0.099102 0.228191 Vib (V=0) 60 0.125154D+01 0.097444 0.224373 Vib (V=0) 61 0.125009D+01 0.096942 0.223217 Vib (V=0) 62 0.123814D+01 0.092771 0.213613 Vib (V=0) 63 0.123684D+01 0.092313 0.212557 Vib (V=0) 64 0.122640D+01 0.088633 0.204084 Vib (V=0) 65 0.121080D+01 0.083074 0.191285 Vib (V=0) 66 0.120875D+01 0.082335 0.189584 Vib (V=0) 67 0.119010D+01 0.075583 0.174037 Vib (V=0) 68 0.117822D+01 0.071228 0.164009 Vib (V=0) 69 0.116699D+01 0.067068 0.154429 Vib (V=0) 70 0.114829D+01 0.060051 0.138272 Vib (V=0) 71 0.114181D+01 0.057594 0.132614 Vib (V=0) 72 0.113522D+01 0.055079 0.126825 Vib (V=0) 73 0.113262D+01 0.054086 0.124538 Vib (V=0) 74 0.113074D+01 0.053364 0.122876 Vib (V=0) 75 0.112721D+01 0.052006 0.119748 Vib (V=0) 76 0.112600D+01 0.051538 0.118670 Vib (V=0) 77 0.112093D+01 0.049580 0.114163 Vib (V=0) 78 0.111798D+01 0.048435 0.111526 Vib (V=0) 79 0.111710D+01 0.048093 0.110738 Vib (V=0) 80 0.111411D+01 0.046928 0.108055 Vib (V=0) 81 0.110141D+01 0.041949 0.096590 Vib (V=0) 82 0.109727D+01 0.040314 0.092827 Vib (V=0) 83 0.109659D+01 0.040045 0.092206 Vib (V=0) 84 0.109213D+01 0.038273 0.088126 Vib (V=0) 85 0.108836D+01 0.036771 0.084668 Vib (V=0) 86 0.108493D+01 0.035403 0.081518 Vib (V=0) 87 0.108029D+01 0.033542 0.077232 Vib (V=0) 88 0.107455D+01 0.031226 0.071900 Vib (V=0) 89 0.107284D+01 0.030535 0.070310 Vib (V=0) 90 0.107152D+01 0.030000 0.069077 Vib (V=0) 91 0.107132D+01 0.029921 0.068895 Vib (V=0) 92 0.106923D+01 0.029073 0.066943 Vib (V=0) 93 0.106887D+01 0.028926 0.066604 Vib (V=0) 94 0.106601D+01 0.027760 0.063920 Vib (V=0) 95 0.106436D+01 0.027090 0.062378 Vib (V=0) 96 0.106399D+01 0.026938 0.062027 Vib (V=0) 97 0.106355D+01 0.026757 0.061610 Vib (V=0) 98 0.106227D+01 0.026234 0.060407 Vib (V=0) 99 0.106158D+01 0.025955 0.059763 Vib (V=0) 100 0.106074D+01 0.025610 0.058968 Vib (V=0) 101 0.105953D+01 0.025113 0.057825 Vib (V=0) 102 0.105904D+01 0.024911 0.057359 Vib (V=0) 103 0.105695D+01 0.024053 0.055383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.120824D+10 9.082153 20.912430 Rotational 0.288680D+09 8.460416 19.480828 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000218 0.000000930 -0.000001033 2 6 -0.000002274 0.000001167 0.000001787 3 6 0.000006989 0.000000440 -0.000008110 4 6 0.000003589 0.000001634 -0.000000745 5 6 -0.000000125 0.000000732 -0.000000576 6 6 0.000001031 0.000000593 -0.000000152 7 7 -0.000003467 0.000005648 0.000004080 8 6 -0.000003779 -0.000004188 0.000008593 9 7 -0.000002141 0.000002302 -0.000007345 10 6 0.000000617 -0.000000692 -0.000000503 11 6 0.000001242 0.000001687 0.000001254 12 6 -0.000001787 -0.000004620 -0.000002202 13 6 -0.000002652 0.000001953 -0.000001869 14 6 -0.000000775 0.000003114 0.000005147 15 6 -0.000002480 0.000001926 -0.000001470 16 7 -0.000001065 -0.000003039 -0.000002395 17 6 -0.000000909 0.000000854 0.000000377 18 7 -0.000001791 0.000001631 -0.000000518 19 6 -0.000001041 0.000001114 -0.000000525 20 6 -0.000001710 0.000000927 -0.000000614 21 7 -0.000000720 0.000001566 -0.000000612 22 6 -0.000001617 0.000001382 -0.000000540 23 6 -0.000001710 0.000001658 -0.000000840 24 6 -0.000001851 0.000001889 -0.000000814 25 6 -0.000001485 0.000002101 -0.000000858 26 6 -0.000002858 0.000001272 -0.000002137 27 6 0.000002147 -0.000004523 -0.000000233 28 6 0.000005577 0.000008390 -0.000006014 29 6 -0.000006690 0.000002368 0.000003238 30 6 0.000000175 -0.000008079 -0.000001403 31 6 0.000005631 0.000001170 0.000002091 32 6 -0.000006553 0.000000582 0.000002039 33 8 -0.000009358 -0.000014635 -0.000002236 34 6 0.000001176 -0.000000649 -0.000000032 35 6 0.000001017 -0.000001319 -0.000000209 36 6 0.000001396 0.000002887 0.000001757 37 6 0.000000213 -0.000001267 0.000002665 38 6 0.000000737 0.000000139 -0.000000169 39 6 0.000000878 -0.000000125 0.000000395 40 7 0.000001169 -0.000004223 -0.000002554 41 6 -0.000002400 -0.000000458 0.000000381 42 7 0.000002704 0.000000068 -0.000001353 43 6 0.000003840 0.000000220 0.000001183 44 6 0.000001139 -0.000000333 0.000001430 45 6 0.000000003 -0.000006517 0.000001631 46 6 0.000003675 0.000006213 0.000000021 47 6 -0.000005383 -0.000014805 -0.000003829 48 6 0.000000392 0.000000203 0.000000654 49 7 0.000007941 0.000009493 0.000006307 50 6 -0.000005641 0.000005062 -0.000009540 51 7 -0.000001483 -0.000002930 0.000004498 52 6 0.000004644 0.000003774 -0.000003178 53 6 -0.000002566 0.000002566 -0.000000088 54 7 0.000003778 -0.000005154 0.000011209 55 6 -0.000001445 -0.000000803 0.000000928 56 6 0.000000016 0.000001240 -0.000000366 57 6 -0.000002573 -0.000001208 -0.000002281 58 6 -0.000000179 -0.000000473 -0.000001533 59 6 -0.000005143 -0.000004574 -0.000001950 60 6 0.000003773 0.000002255 0.000001447 61 6 0.000002300 -0.000001064 -0.000000478 62 6 0.000001553 -0.000001234 0.000000461 63 6 0.000002250 -0.000001583 0.000000195 64 6 0.000001935 -0.000000633 0.000000759 65 6 0.000000860 -0.000002520 0.000001193 66 8 0.000001140 -0.000000543 0.000000988 67 13 0.000007932 0.000016087 0.000017191 68 8 0.000004721 -0.000010093 -0.000000584 69 8 -0.000011288 0.000008887 0.000011513 70 8 0.000006132 -0.000007345 -0.000011134 71 7 -0.000000596 0.000001982 -0.000003462 72 8 0.000000948 0.000001286 -0.000000219 73 8 -0.000001056 0.000000386 0.000001659 74 1 0.000001241 0.000001342 -0.000000857 75 1 0.000000706 0.000001092 -0.000000149 76 1 0.000000811 0.000000832 -0.000001234 77 1 0.000001445 0.000000603 -0.000000548 78 1 0.000001576 -0.000001108 -0.000002496 79 1 -0.000000315 0.000000197 0.000000109 80 1 -0.000000252 0.000001303 -0.000000179 81 1 0.000000132 0.000000476 0.000000259 82 1 -0.000000744 0.000000575 -0.000001115 83 1 -0.000002223 0.000001127 -0.000000350 84 1 -0.000002145 0.000001684 -0.000000702 85 1 -0.000001691 0.000001938 -0.000000946 86 1 -0.000001062 0.000001908 -0.000001085 87 1 -0.000000207 -0.000001169 0.000001152 88 1 0.000000666 -0.000001305 -0.000000142 89 1 -0.000000665 -0.000000350 0.000000910 90 1 -0.000001152 -0.000000905 0.000000374 91 1 -0.000000484 -0.000000482 0.000000091 92 1 0.000001083 -0.000000884 0.000000302 93 1 0.000001325 -0.000000792 0.000000761 94 1 0.000000552 -0.000000575 -0.000000849 95 1 0.000000817 -0.000000404 -0.000000183 96 1 0.000000148 0.000000012 0.000001272 97 1 -0.000000012 -0.000000073 0.000000627 98 1 -0.000000113 -0.000001338 -0.000000012 99 1 0.000000570 -0.000001604 -0.000000354 100 1 -0.000000988 -0.000000466 0.000001155 101 1 -0.000000591 0.000000519 0.000000166 102 1 -0.000000705 0.000000875 0.000000623 103 1 0.000000081 0.000000522 -0.000000263 104 1 0.000003055 -0.000000387 0.000000780 105 1 0.000001691 -0.000000957 0.000000327 106 1 0.000002030 -0.000001432 0.000000649 107 1 0.000001877 -0.000001763 0.000000596 108 1 0.000001731 -0.000001453 0.000000648 109 1 0.000000205 -0.000001510 -0.000000036 110 1 -0.000001130 0.000002260 -0.000002645 111 1 -0.000004843 0.000004734 -0.000000502 112 1 -0.000000042 0.000001574 -0.000005125 113 1 0.000000733 -0.000006769 -0.000001396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017191 RMS 0.000003427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021021 RMS 0.000002066 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00030 0.00097 0.00118 0.00160 0.00189 Eigenvalues --- 0.00221 0.00295 0.00412 0.00421 0.00433 Eigenvalues --- 0.00445 0.00454 0.00459 0.00535 0.00645 Eigenvalues --- 0.00676 0.00767 0.00802 0.00914 0.01083 Eigenvalues --- 0.01141 0.01157 0.01227 0.01315 0.01329 Eigenvalues --- 0.01338 0.01351 0.01393 0.01478 0.01509 Eigenvalues --- 0.01562 0.01601 0.01624 0.01643 0.01659 Eigenvalues --- 0.01664 0.01677 0.01685 0.01699 0.01715 Eigenvalues --- 0.01727 0.01757 0.01762 0.01786 0.01790 Eigenvalues --- 0.01816 0.01856 0.01902 0.01923 0.01936 Eigenvalues --- 0.01943 0.01953 0.01963 0.01978 0.01985 Eigenvalues --- 0.01993 0.02021 0.02050 0.02072 0.02075 Eigenvalues --- 0.02093 0.02120 0.02150 0.02197 0.02202 Eigenvalues --- 0.02250 0.02330 0.02355 0.02356 0.02363 Eigenvalues --- 0.02391 0.02406 0.02416 0.02433 0.02466 Eigenvalues --- 0.02568 0.02615 0.02643 0.02676 0.02682 Eigenvalues --- 0.02772 0.02779 0.02797 0.02803 0.02803 Eigenvalues --- 0.02845 0.02846 0.02888 0.02932 0.02945 Eigenvalues --- 0.03005 0.03028 0.03033 0.03045 0.03084 Eigenvalues --- 0.03145 0.03286 0.03352 0.03418 0.03580 Eigenvalues --- 0.03751 0.03761 0.04018 0.04094 0.04179 Eigenvalues --- 0.04355 0.04498 0.04571 0.04657 0.05257 Eigenvalues --- 0.06059 0.06192 0.06335 0.06786 0.07028 Eigenvalues --- 0.07222 0.07976 0.08283 0.08788 0.08901 Eigenvalues --- 0.09387 0.09794 0.10178 0.10271 0.10403 Eigenvalues --- 0.10617 0.10627 0.10719 0.10752 0.10764 Eigenvalues --- 0.10919 0.10923 0.10942 0.10949 0.10979 Eigenvalues --- 0.11059 0.11289 0.11361 0.11388 0.11697 Eigenvalues --- 0.11796 0.12098 0.12126 0.12151 0.12171 Eigenvalues --- 0.12209 0.12340 0.12350 0.12357 0.12357 Eigenvalues --- 0.12367 0.12376 0.12379 0.12403 0.12488 Eigenvalues --- 0.13022 0.13325 0.13571 0.13721 0.14117 Eigenvalues --- 0.14499 0.16283 0.16415 0.16557 0.16711 Eigenvalues --- 0.16779 0.16958 0.17576 0.17951 0.18133 Eigenvalues --- 0.18452 0.18651 0.18929 0.19003 0.19167 Eigenvalues --- 0.19200 0.19249 0.19257 0.19263 0.19305 Eigenvalues --- 0.19401 0.19416 0.19458 0.19474 0.19480 Eigenvalues --- 0.19695 0.19809 0.19900 0.19924 0.20156 Eigenvalues --- 0.20251 0.20652 0.20859 0.20997 0.21343 Eigenvalues --- 0.21767 0.21902 0.22021 0.22551 0.23039 Eigenvalues --- 0.23510 0.23670 0.23926 0.24632 0.24926 Eigenvalues --- 0.25535 0.26007 0.26505 0.27020 0.27196 Eigenvalues --- 0.27476 0.27560 0.27937 0.28629 0.29213 Eigenvalues --- 0.30144 0.30473 0.31142 0.31759 0.31949 Eigenvalues --- 0.32463 0.32482 0.32681 0.32911 0.33068 Eigenvalues --- 0.33794 0.33992 0.34173 0.34278 0.34754 Eigenvalues --- 0.35139 0.35383 0.35521 0.35626 0.35782 Eigenvalues --- 0.35840 0.35868 0.35881 0.35933 0.35963 Eigenvalues --- 0.35981 0.36000 0.36060 0.36124 0.36151 Eigenvalues --- 0.36233 0.36243 0.36260 0.36269 0.36283 Eigenvalues --- 0.36293 0.36319 0.36391 0.36451 0.36456 Eigenvalues --- 0.36500 0.36544 0.36661 0.36848 0.36976 Eigenvalues --- 0.37061 0.37198 0.37415 0.37567 0.37723 Eigenvalues --- 0.38201 0.38210 0.39379 0.39691 0.39979 Eigenvalues --- 0.40236 0.40541 0.40666 0.40703 0.40772 Eigenvalues --- 0.40944 0.41024 0.41525 0.41606 0.41751 Eigenvalues --- 0.42001 0.42533 0.42764 0.43029 0.43384 Eigenvalues --- 0.43488 0.43531 0.43587 0.44194 0.44270 Eigenvalues --- 0.44388 0.44700 0.45170 0.45369 0.45420 Eigenvalues --- 0.46254 0.46379 0.46601 0.46788 0.47163 Eigenvalues --- 0.47422 0.47444 0.47612 0.47806 0.47895 Eigenvalues --- 0.48047 0.48224 0.48479 0.49146 0.49979 Eigenvalues --- 0.50106 0.50369 0.50666 0.50872 0.50951 Eigenvalues --- 0.51382 0.51743 0.52261 0.52485 0.52837 Eigenvalues --- 0.54612 0.54891 0.56219 0.57773 0.64008 Eigenvalues --- 0.66971 0.67212 0.77912 0.77975 0.83262 Eigenvalues --- 1.65273 3.47862 10.26489 Angle between quadratic step and forces= 79.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00131587 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63186 0.00000 0.00000 0.00000 0.00000 2.63186 R2 2.66510 0.00000 0.00000 0.00000 0.00000 2.66510 R3 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 R4 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R5 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 R6 2.67762 0.00000 0.00000 -0.00001 -0.00001 2.67761 R7 2.61385 0.00001 0.00000 0.00001 0.00001 2.61386 R8 2.64949 0.00000 0.00000 0.00000 0.00000 2.64949 R9 2.61400 -0.00001 0.00000 -0.00002 -0.00002 2.61398 R10 2.62764 0.00000 0.00000 0.00000 0.00000 2.62764 R11 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.61369 0.00000 0.00000 0.00000 0.00000 2.61369 R14 1.90356 0.00000 0.00000 0.00000 0.00000 1.90355 R15 2.77166 0.00000 0.00000 0.00000 0.00000 2.77166 R16 2.64621 0.00000 0.00000 0.00000 0.00000 2.64621 R17 2.65086 0.00000 0.00000 -0.00001 -0.00001 2.65085 R18 2.65256 0.00000 0.00000 0.00000 0.00000 2.65257 R19 2.05275 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.64687 0.00000 0.00000 0.00001 0.00001 2.64688 R21 2.77401 0.00000 0.00000 0.00000 0.00000 2.77401 R22 2.63739 0.00000 0.00000 -0.00001 -0.00001 2.63738 R23 8.18938 0.00000 0.00000 0.00291 0.00291 8.19228 R24 2.04581 0.00000 0.00000 0.00000 0.00000 2.04582 R25 2.63293 0.00000 0.00000 0.00000 0.00000 2.63293 R26 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R27 7.51062 0.00000 0.00000 0.00124 0.00124 7.51187 R28 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R29 2.45760 0.00000 0.00000 0.00000 0.00000 2.45759 R30 4.05618 0.00000 0.00000 0.00026 0.00026 4.05644 R31 2.48553 0.00000 0.00000 0.00001 0.00001 2.48554 R32 2.61856 0.00000 0.00000 0.00000 0.00000 2.61856 R33 2.61741 0.00000 0.00000 -0.00001 -0.00001 2.61740 R34 2.67780 0.00000 0.00000 0.00000 0.00000 2.67780 R35 2.64852 0.00000 0.00000 0.00000 0.00000 2.64853 R36 2.61652 0.00000 0.00000 0.00000 0.00000 2.61651 R37 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R38 1.90548 0.00000 0.00000 0.00000 0.00000 1.90548 R39 2.62784 0.00000 0.00000 0.00000 0.00000 2.62784 R40 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R41 2.66481 0.00000 0.00000 0.00000 0.00000 2.66481 R42 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R43 2.63210 0.00000 0.00000 0.00000 0.00000 2.63210 R44 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R45 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R46 2.71530 0.00000 0.00000 0.00001 0.00001 2.71531 R47 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 R48 2.69230 0.00000 0.00000 -0.00001 -0.00001 2.69229 R49 2.67323 0.00000 0.00000 -0.00002 -0.00002 2.67321 R50 2.67023 0.00000 0.00000 -0.00002 -0.00002 2.67021 R51 2.49029 0.00000 0.00000 0.00001 0.00001 2.49030 R52 2.61915 0.00000 0.00000 0.00002 0.00002 2.61918 R53 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R54 2.65937 0.00000 0.00000 -0.00002 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677,0.00000140\\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 17421 Int= 0 D2E= 0 Chk= 111 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 22 05:19:23 2014.