Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/scratch2/pbs.339794.ax3/Gau-583945.inp" -scrdir="/scratch2/pbs.339794.ax3/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 583946. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Jan-2016 ****************************************** %mem=621000MB %nprocshared=60 Will use up to 60 processors via shared memory. %chk=/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- CNT - ts opt freq b3lyp/6-31g(d) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.16253 1.95222 2.88084 C 4.93989 3.22951 1.17083 C 6.16247 2.9597 1.83452 C 3.6959 3.2878 -0.95483 C 4.93996 3.4266 -0.25373 C 2.46061 2.1148 -2.71556 C 3.6959 2.6188 -2.20306 C 1.23656 0.11288 -3.43998 C 2.4606 0.82184 -3.34037 C 0. -1.93141 -2.83943 C 1.23655 -1.30055 -3.18787 C 6.16249 -2.13875 2.74579 C 4.93989 -0.11621 3.42852 C 6.16255 -0.83081 3.37785 C 3.69583 1.92374 2.82812 C 4.93987 1.29945 3.17588 C 2.46058 3.23951 1.17107 C 3.69582 2.90579 1.80779 C 1.2366 3.31197 -0.95673 C 2.4606 3.43633 -0.25146 C 0. 2.10597 -2.71295 C 1.23659 2.63375 -2.22222 C -1.23656 0.11288 -3.43998 C 0. 0.82526 -3.33175 C -2.46057 -1.93112 -2.84878 C -1.23655 -1.30055 -3.18787 C 6.16246 -3.27534 -1.18458 C 4.9399 -3.30169 0.94988 C 6.1625 -3.47427 0.25436 C 3.69584 -2.09737 2.70221 C 4.93989 -2.62238 2.21735 C 2.46057 -0.1134 3.43772 C 3.69584 -0.82214 3.31852 C 1.23656 1.93299 2.85042 C 2.46056 1.30021 3.18558 C 0. 3.23427 1.16336 C 1.23657 2.92874 1.81612 C -1.2366 3.31197 -0.95673 C 0. 3.42922 -0.24556 C -2.46061 2.1148 -2.71556 C -1.23659 2.63375 -2.22222 C -3.69583 0.10717 -3.41673 C -2.4606 0.82184 -3.34037 C 6.16256 0.11505 -3.47636 C 4.93979 -1.92333 -2.84293 C 6.16247 -1.31496 -3.22119 C 3.69581 -3.22113 -1.1585 C 4.9398 -2.92045 -1.80683 C 2.46059 -3.30982 0.95554 C 3.69583 -3.41539 0.2444 C 1.23656 -2.11571 2.71776 C 2.46059 -2.6315 2.22117 C 1.23655 -0.82293 3.3425 C -1.23656 1.93299 2.85042 C -2.46058 3.23951 1.17107 C -1.23657 2.92874 1.81612 C -3.6959 3.2878 -0.95483 C -2.4606 3.43633 -0.25146 C -4.93993 2.11144 -2.70627 C -3.6959 2.6188 -2.20306 C -4.93991 0.81666 -3.33218 C 6.16264 3.34651 -0.96554 C 4.93993 2.11144 -2.70627 C 6.16268 2.66009 -2.24563 C 3.69583 0.10717 -3.41673 C 4.93991 0.81666 -3.33218 C 2.46057 -1.93112 -2.84878 C 3.69578 -1.28707 -3.16807 C 1.23659 -3.24196 -1.17125 C 2.46056 -2.92697 -1.81434 C 0. -3.3011 0.9586 C 1.2366 -3.43871 0.2511 C -1.23656 -2.11571 2.71776 C 0. -2.6292 2.21209 C -2.46057 -0.1134 3.43772 C -1.23655 -0.82293 3.3425 C -3.69583 1.92374 2.82812 C -2.46056 1.30021 3.18558 C -4.93989 3.22951 1.17083 C -3.69582 2.90579 1.80779 C -4.93996 3.4266 -0.25373 C -1.23659 -3.24196 -1.17125 C 0. -2.91775 -1.81486 C -2.46059 -3.30982 0.95554 C -1.2366 -3.43871 0.2511 C -3.69584 -2.09737 2.70221 C -2.46059 -2.6315 2.22117 C -4.93989 -0.11621 3.42852 C -3.69584 -0.82214 3.31852 C -4.93987 1.29945 3.17588 C -3.69581 -3.22113 -1.1585 C -2.46056 -2.92697 -1.81434 C -4.9399 -3.30169 0.94988 C -3.69583 -3.41539 0.2444 C -4.93989 -2.62238 2.21735 C -4.93979 -1.92333 -2.84293 C -3.69578 -1.28707 -3.16807 C -4.9398 -2.92045 -1.80683 C -6.16253 1.95222 2.88084 C -6.16247 2.9597 1.83452 C -6.16264 3.34651 -0.96554 C -6.16268 2.66009 -2.24563 C -6.16256 0.11505 -3.47636 C -6.16247 -1.31496 -3.22119 C -6.16246 -3.27534 -1.18458 C -6.1625 -3.47427 0.25436 C -6.16249 -2.13875 2.74579 C -6.16255 -0.83081 3.37785 C 7.35869 2.1332 -2.82513 H 8.30701 2.63674 -2.66416 C 7.35858 3.53807 -0.20567 H 8.30685 3.68488 -0.7135 C 7.35863 0.89633 -3.42349 H 8.30689 0.45794 -3.71889 C 7.35842 -2.02968 -2.90069 H 8.30665 -1.72061 -3.32974 C 7.35841 -2.98271 -1.91117 H 8.30675 -3.39937 -1.58606 C 7.35865 -3.38884 1.0328 H 8.30683 -3.70214 0.6066 C 7.35859 -2.73998 2.24376 H 8.30684 -2.55902 2.74053 C 7.35861 -0.06433 3.53729 H 8.30688 -0.56658 3.70237 C 7.35862 1.28822 3.29612 H 8.30694 1.81647 3.27755 C 7.35846 3.34987 1.15529 H 8.30659 3.35299 1.68425 C -7.35862 1.28822 3.29612 H -8.30694 1.81647 3.27755 C -7.35865 -3.38884 1.0328 H -8.30683 -3.70214 0.6066 C -7.35846 3.34987 1.15529 H -8.30659 3.35299 1.68425 C -7.35841 -2.98271 -1.91117 H -8.30675 -3.39937 -1.58606 C -7.35858 3.53807 -0.20567 H -8.30685 3.68488 -0.7135 C -7.35842 -2.02968 -2.90069 H -8.30665 -1.72061 -3.32974 C -7.35869 2.1332 -2.82513 H -8.30701 2.63674 -2.66416 C -7.35863 0.89633 -3.42349 H -8.30689 0.45794 -3.71889 C -7.35861 -0.06433 3.53729 H -8.30688 -0.56658 3.70237 C -7.35859 -2.73998 2.24376 H -8.30684 -2.55902 2.74053 C 0.00375 -0.09362 3.55983 C 0.01507 1.35489 3.44385 H 0.09151 1.60682 4.91041 H 0.04084 0.68375 4.84215 Add virtual bond connecting atoms H152 and H151 Dist= 1.75D+00. Add virtual bond connecting atoms H151 and C150 Dist= 2.82D+00. Add virtual bond connecting atoms H152 and C149 Dist= 2.83D+00. Add virtual bond connecting atoms H152 and C150 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4525 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.4171 calculate D2E/DX2 analytically ! ! R3 R(1,125) 1.4297 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.417 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4381 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4347 calculate D2E/DX2 analytically ! ! R7 R(3,127) 1.4297 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4347 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4162 calculate D2E/DX2 analytically ! ! R10 R(4,20) 1.4293 calculate D2E/DX2 analytically ! ! R11 R(5,62) 1.4171 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4292 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.436 calculate D2E/DX2 analytically ! ! R14 R(6,22) 1.4181 calculate D2E/DX2 analytically ! ! R15 R(7,63) 1.4347 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.418 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.4357 calculate D2E/DX2 analytically ! ! R18 R(8,24) 1.4312 calculate D2E/DX2 analytically ! ! R19 R(9,65) 1.4291 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.4312 calculate D2E/DX2 analytically ! ! R21 R(10,26) 1.4312 calculate D2E/DX2 analytically ! ! R22 R(10,83) 1.4222 calculate D2E/DX2 analytically ! ! R23 R(11,67) 1.418 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.4527 calculate D2E/DX2 analytically ! ! R25 R(12,31) 1.417 calculate D2E/DX2 analytically ! ! R26 R(12,121) 1.4297 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.4171 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.438 calculate D2E/DX2 analytically ! ! R29 R(13,33) 1.4346 calculate D2E/DX2 analytically ! ! R30 R(14,123) 1.4295 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4347 calculate D2E/DX2 analytically ! ! R32 R(15,18) 1.4162 calculate D2E/DX2 analytically ! ! R33 R(15,35) 1.4291 calculate D2E/DX2 analytically ! ! R34 R(17,18) 1.4292 calculate D2E/DX2 analytically ! ! R35 R(17,20) 1.4361 calculate D2E/DX2 analytically ! ! R36 R(17,37) 1.4181 calculate D2E/DX2 analytically ! ! R37 R(19,20) 1.4181 calculate D2E/DX2 analytically ! ! R38 R(19,22) 1.4358 calculate D2E/DX2 analytically ! ! R39 R(19,39) 1.4313 calculate D2E/DX2 analytically ! ! R40 R(21,22) 1.4313 calculate D2E/DX2 analytically ! ! R41 R(21,24) 1.4224 calculate D2E/DX2 analytically ! ! R42 R(21,41) 1.4313 calculate D2E/DX2 analytically ! ! R43 R(23,24) 1.4312 calculate D2E/DX2 analytically ! ! R44 R(23,26) 1.4357 calculate D2E/DX2 analytically ! ! R45 R(23,43) 1.418 calculate D2E/DX2 analytically ! ! R46 R(25,26) 1.418 calculate D2E/DX2 analytically ! ! R47 R(25,92) 1.4359 calculate D2E/DX2 analytically ! ! R48 R(25,97) 1.4292 calculate D2E/DX2 analytically ! ! R49 R(27,29) 1.4526 calculate D2E/DX2 analytically ! ! R50 R(27,48) 1.4171 calculate D2E/DX2 analytically ! ! R51 R(27,117) 1.4296 calculate D2E/DX2 analytically ! ! R52 R(28,29) 1.4171 calculate D2E/DX2 analytically ! ! R53 R(28,31) 1.438 calculate D2E/DX2 analytically ! ! R54 R(28,50) 1.4347 calculate D2E/DX2 analytically ! ! R55 R(29,119) 1.4297 calculate D2E/DX2 analytically ! ! R56 R(30,31) 1.4347 calculate D2E/DX2 analytically ! ! R57 R(30,33) 1.4164 calculate D2E/DX2 analytically ! ! R58 R(30,52) 1.4292 calculate D2E/DX2 analytically ! ! R59 R(32,33) 1.4291 calculate D2E/DX2 analytically ! ! R60 R(32,35) 1.4359 calculate D2E/DX2 analytically ! ! R61 R(32,53) 1.418 calculate D2E/DX2 analytically ! ! R62 R(34,35) 1.4181 calculate D2E/DX2 analytically ! ! R63 R(34,37) 1.4357 calculate D2E/DX2 analytically ! ! R64 R(34,150) 1.4759 calculate D2E/DX2 analytically ! ! R65 R(36,37) 1.4313 calculate D2E/DX2 analytically ! ! R66 R(36,39) 1.4223 calculate D2E/DX2 analytically ! ! R67 R(36,56) 1.4313 calculate D2E/DX2 analytically ! ! R68 R(38,39) 1.4313 calculate D2E/DX2 analytically ! ! R69 R(38,41) 1.4358 calculate D2E/DX2 analytically ! ! R70 R(38,58) 1.4181 calculate D2E/DX2 analytically ! ! R71 R(40,41) 1.4181 calculate D2E/DX2 analytically ! ! R72 R(40,43) 1.436 calculate D2E/DX2 analytically ! ! R73 R(40,60) 1.4292 calculate D2E/DX2 analytically ! ! R74 R(42,43) 1.4291 calculate D2E/DX2 analytically ! ! R75 R(42,61) 1.4347 calculate D2E/DX2 analytically ! ! R76 R(42,97) 1.4162 calculate D2E/DX2 analytically ! ! R77 R(44,46) 1.4526 calculate D2E/DX2 analytically ! ! R78 R(44,66) 1.417 calculate D2E/DX2 analytically ! ! R79 R(44,113) 1.4296 calculate D2E/DX2 analytically ! ! R80 R(45,46) 1.4171 calculate D2E/DX2 analytically ! ! R81 R(45,48) 1.438 calculate D2E/DX2 analytically ! ! R82 R(45,68) 1.4346 calculate D2E/DX2 analytically ! ! R83 R(46,115) 1.4296 calculate D2E/DX2 analytically ! ! R84 R(47,48) 1.4347 calculate D2E/DX2 analytically ! ! R85 R(47,50) 1.4163 calculate D2E/DX2 analytically ! ! R86 R(47,70) 1.4292 calculate D2E/DX2 analytically ! ! R87 R(49,50) 1.4292 calculate D2E/DX2 analytically ! ! R88 R(49,52) 1.4359 calculate D2E/DX2 analytically ! ! R89 R(49,72) 1.4181 calculate D2E/DX2 analytically ! ! R90 R(51,52) 1.4181 calculate D2E/DX2 analytically ! ! R91 R(51,53) 1.4358 calculate D2E/DX2 analytically ! ! R92 R(51,74) 1.4312 calculate D2E/DX2 analytically ! ! R93 R(53,149) 1.4488 calculate D2E/DX2 analytically ! ! R94 R(54,56) 1.4357 calculate D2E/DX2 analytically ! ! R95 R(54,78) 1.4181 calculate D2E/DX2 analytically ! ! R96 R(54,150) 1.501 calculate D2E/DX2 analytically ! ! R97 R(55,56) 1.4181 calculate D2E/DX2 analytically ! ! R98 R(55,58) 1.4361 calculate D2E/DX2 analytically ! ! R99 R(55,80) 1.4292 calculate D2E/DX2 analytically ! ! R100 R(57,58) 1.4293 calculate D2E/DX2 analytically ! ! R101 R(57,60) 1.4162 calculate D2E/DX2 analytically ! ! R102 R(57,81) 1.4347 calculate D2E/DX2 analytically ! ! R103 R(59,60) 1.4347 calculate D2E/DX2 analytically ! ! R104 R(59,61) 1.4381 calculate D2E/DX2 analytically ! ! R105 R(59,102) 1.4172 calculate D2E/DX2 analytically ! ! R106 R(61,103) 1.417 calculate D2E/DX2 analytically ! ! R107 R(62,64) 1.4525 calculate D2E/DX2 analytically ! ! R108 R(62,111) 1.4298 calculate D2E/DX2 analytically ! ! R109 R(63,64) 1.4172 calculate D2E/DX2 analytically ! ! R110 R(63,66) 1.4381 calculate D2E/DX2 analytically ! ! R111 R(64,109) 1.4296 calculate D2E/DX2 analytically ! ! R112 R(65,66) 1.4347 calculate D2E/DX2 analytically ! ! R113 R(65,68) 1.4162 calculate D2E/DX2 analytically ! ! R114 R(67,68) 1.4292 calculate D2E/DX2 analytically ! ! R115 R(67,70) 1.4359 calculate D2E/DX2 analytically ! ! R116 R(69,70) 1.4181 calculate D2E/DX2 analytically ! ! R117 R(69,72) 1.4359 calculate D2E/DX2 analytically ! ! R118 R(69,83) 1.4313 calculate D2E/DX2 analytically ! ! R119 R(71,72) 1.4313 calculate D2E/DX2 analytically ! ! R120 R(71,74) 1.4222 calculate D2E/DX2 analytically ! ! R121 R(71,85) 1.4313 calculate D2E/DX2 analytically ! ! R122 R(73,74) 1.4312 calculate D2E/DX2 analytically ! ! R123 R(73,76) 1.4358 calculate D2E/DX2 analytically ! ! R124 R(73,87) 1.4181 calculate D2E/DX2 analytically ! ! R125 R(75,76) 1.418 calculate D2E/DX2 analytically ! ! R126 R(75,78) 1.4359 calculate D2E/DX2 analytically ! ! R127 R(75,89) 1.4291 calculate D2E/DX2 analytically ! ! R128 R(76,149) 1.4552 calculate D2E/DX2 analytically ! ! R129 R(77,78) 1.4291 calculate D2E/DX2 analytically ! ! R130 R(77,80) 1.4162 calculate D2E/DX2 analytically ! ! R131 R(77,90) 1.4347 calculate D2E/DX2 analytically ! ! R132 R(79,80) 1.4347 calculate D2E/DX2 analytically ! ! R133 R(79,81) 1.4381 calculate D2E/DX2 analytically ! ! R134 R(79,100) 1.417 calculate D2E/DX2 analytically ! ! R135 R(81,101) 1.4171 calculate D2E/DX2 analytically ! ! R136 R(82,83) 1.4313 calculate D2E/DX2 analytically ! ! R137 R(82,85) 1.4359 calculate D2E/DX2 analytically ! ! R138 R(82,92) 1.4181 calculate D2E/DX2 analytically ! ! R139 R(84,85) 1.4181 calculate D2E/DX2 analytically ! ! R140 R(84,87) 1.4359 calculate D2E/DX2 analytically ! ! R141 R(84,94) 1.4292 calculate D2E/DX2 analytically ! ! R142 R(86,87) 1.4292 calculate D2E/DX2 analytically ! ! R143 R(86,89) 1.4164 calculate D2E/DX2 analytically ! ! R144 R(86,95) 1.4347 calculate D2E/DX2 analytically ! ! R145 R(88,89) 1.4346 calculate D2E/DX2 analytically ! ! R146 R(88,90) 1.438 calculate D2E/DX2 analytically ! ! R147 R(88,108) 1.4171 calculate D2E/DX2 analytically ! ! R148 R(90,99) 1.4171 calculate D2E/DX2 analytically ! ! R149 R(91,92) 1.4292 calculate D2E/DX2 analytically ! ! R150 R(91,94) 1.4163 calculate D2E/DX2 analytically ! ! R151 R(91,98) 1.4347 calculate D2E/DX2 analytically ! ! R152 R(93,94) 1.4347 calculate D2E/DX2 analytically ! ! R153 R(93,95) 1.438 calculate D2E/DX2 analytically ! ! R154 R(93,106) 1.4171 calculate D2E/DX2 analytically ! ! R155 R(95,107) 1.417 calculate D2E/DX2 analytically ! ! R156 R(96,97) 1.4346 calculate D2E/DX2 analytically ! ! R157 R(96,98) 1.438 calculate D2E/DX2 analytically ! ! R158 R(96,104) 1.4171 calculate D2E/DX2 analytically ! ! R159 R(98,105) 1.4171 calculate D2E/DX2 analytically ! ! R160 R(99,100) 1.4525 calculate D2E/DX2 analytically ! ! R161 R(99,129) 1.4297 calculate D2E/DX2 analytically ! ! R162 R(100,133) 1.4297 calculate D2E/DX2 analytically ! ! R163 R(101,102) 1.4525 calculate D2E/DX2 analytically ! ! R164 R(101,137) 1.4298 calculate D2E/DX2 analytically ! ! R165 R(102,141) 1.4296 calculate D2E/DX2 analytically ! ! R166 R(103,104) 1.4526 calculate D2E/DX2 analytically ! ! R167 R(103,143) 1.4296 calculate D2E/DX2 analytically ! ! R168 R(104,139) 1.4296 calculate D2E/DX2 analytically ! ! R169 R(105,106) 1.4526 calculate D2E/DX2 analytically ! ! R170 R(105,135) 1.4296 calculate D2E/DX2 analytically ! ! R171 R(106,131) 1.4297 calculate D2E/DX2 analytically ! ! R172 R(107,108) 1.4527 calculate D2E/DX2 analytically ! ! R173 R(107,147) 1.4297 calculate D2E/DX2 analytically ! ! R174 R(108,145) 1.4295 calculate D2E/DX2 analytically ! ! R175 R(109,110) 1.0857 calculate D2E/DX2 analytically ! ! R176 R(109,113) 1.374 calculate D2E/DX2 analytically ! ! R177 R(111,112) 1.0857 calculate D2E/DX2 analytically ! ! R178 R(111,127) 1.3739 calculate D2E/DX2 analytically ! ! R179 R(113,114) 1.0857 calculate D2E/DX2 analytically ! ! R180 R(115,116) 1.0857 calculate D2E/DX2 analytically ! ! R181 R(115,117) 1.3738 calculate D2E/DX2 analytically ! ! R182 R(117,118) 1.0857 calculate D2E/DX2 analytically ! ! R183 R(119,120) 1.0857 calculate D2E/DX2 analytically ! ! R184 R(119,121) 1.3738 calculate D2E/DX2 analytically ! ! R185 R(121,122) 1.0857 calculate D2E/DX2 analytically ! ! R186 R(123,124) 1.0857 calculate D2E/DX2 analytically ! ! R187 R(123,125) 1.3739 calculate D2E/DX2 analytically ! ! R188 R(125,126) 1.0857 calculate D2E/DX2 analytically ! ! R189 R(127,128) 1.0857 calculate D2E/DX2 analytically ! ! R190 R(129,130) 1.0857 calculate D2E/DX2 analytically ! ! R191 R(129,145) 1.3739 calculate D2E/DX2 analytically ! ! R192 R(131,132) 1.0857 calculate D2E/DX2 analytically ! ! R193 R(131,147) 1.3738 calculate D2E/DX2 analytically ! ! R194 R(133,134) 1.0857 calculate D2E/DX2 analytically ! ! R195 R(133,137) 1.3739 calculate D2E/DX2 analytically ! ! R196 R(135,136) 1.0857 calculate D2E/DX2 analytically ! ! R197 R(135,139) 1.3738 calculate D2E/DX2 analytically ! ! R198 R(137,138) 1.0857 calculate D2E/DX2 analytically ! ! R199 R(139,140) 1.0857 calculate D2E/DX2 analytically ! ! R200 R(141,142) 1.0857 calculate D2E/DX2 analytically ! ! R201 R(141,143) 1.374 calculate D2E/DX2 analytically ! ! R202 R(143,144) 1.0857 calculate D2E/DX2 analytically ! ! R203 R(145,146) 1.0857 calculate D2E/DX2 analytically ! ! R204 R(147,148) 1.0857 calculate D2E/DX2 analytically ! ! R205 R(149,150) 1.4532 calculate D2E/DX2 analytically ! ! R206 R(149,152) 1.5 calculate D2E/DX2 analytically ! ! R207 R(150,151) 1.49 calculate D2E/DX2 analytically ! ! R208 R(150,152) 1.5512 calculate D2E/DX2 analytically ! ! R209 R(151,152) 0.927 calculate D2E/DX2 analytically ! ! A1 A(3,1,16) 117.9993 calculate D2E/DX2 analytically ! ! A2 A(3,1,125) 122.1006 calculate D2E/DX2 analytically ! ! A3 A(16,1,125) 116.5788 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 119.3408 calculate D2E/DX2 analytically ! ! A5 A(3,2,18) 119.8183 calculate D2E/DX2 analytically ! ! A6 A(5,2,18) 118.0834 calculate D2E/DX2 analytically ! ! A7 A(1,3,2) 118.0009 calculate D2E/DX2 analytically ! ! A8 A(1,3,127) 122.1068 calculate D2E/DX2 analytically ! ! A9 A(2,3,127) 116.5682 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 118.4508 calculate D2E/DX2 analytically ! ! A11 A(5,4,20) 119.9269 calculate D2E/DX2 analytically ! ! A12 A(7,4,20) 118.8711 calculate D2E/DX2 analytically ! ! A13 A(2,5,4) 118.0831 calculate D2E/DX2 analytically ! ! A14 A(2,5,62) 119.332 calculate D2E/DX2 analytically ! ! A15 A(4,5,62) 119.8167 calculate D2E/DX2 analytically ! ! A16 A(7,6,9) 118.2644 calculate D2E/DX2 analytically ! ! A17 A(7,6,22) 119.4882 calculate D2E/DX2 analytically ! ! A18 A(9,6,22) 118.7418 calculate D2E/DX2 analytically ! ! A19 A(4,7,6) 118.8584 calculate D2E/DX2 analytically ! ! A20 A(4,7,63) 118.4377 calculate D2E/DX2 analytically ! ! A21 A(6,7,63) 119.9335 calculate D2E/DX2 analytically ! ! A22 A(9,8,11) 118.6765 calculate D2E/DX2 analytically ! ! A23 A(9,8,24) 119.4485 calculate D2E/DX2 analytically ! ! A24 A(11,8,24) 118.4726 calculate D2E/DX2 analytically ! ! A25 A(6,9,8) 118.7327 calculate D2E/DX2 analytically ! ! A26 A(6,9,65) 118.2615 calculate D2E/DX2 analytically ! ! A27 A(8,9,65) 119.4932 calculate D2E/DX2 analytically ! ! A28 A(11,10,26) 119.5308 calculate D2E/DX2 analytically ! ! A29 A(11,10,83) 118.7562 calculate D2E/DX2 analytically ! ! A30 A(26,10,83) 118.7562 calculate D2E/DX2 analytically ! ! A31 A(8,11,10) 118.4692 calculate D2E/DX2 analytically ! ! A32 A(8,11,67) 118.6694 calculate D2E/DX2 analytically ! ! A33 A(10,11,67) 119.4418 calculate D2E/DX2 analytically ! ! A34 A(14,12,31) 118.0088 calculate D2E/DX2 analytically ! ! A35 A(14,12,121) 122.0973 calculate D2E/DX2 analytically ! ! A36 A(31,12,121) 116.5736 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 119.3516 calculate D2E/DX2 analytically ! ! A38 A(14,13,33) 119.8225 calculate D2E/DX2 analytically ! ! A39 A(16,13,33) 118.0947 calculate D2E/DX2 analytically ! ! A40 A(12,14,13) 118.0055 calculate D2E/DX2 analytically ! ! A41 A(12,14,123) 122.0962 calculate D2E/DX2 analytically ! ! A42 A(13,14,123) 116.585 calculate D2E/DX2 analytically ! ! A43 A(16,15,18) 118.4507 calculate D2E/DX2 analytically ! ! A44 A(16,15,35) 119.9345 calculate D2E/DX2 analytically ! ! A45 A(18,15,35) 118.8657 calculate D2E/DX2 analytically ! ! A46 A(1,16,13) 119.3436 calculate D2E/DX2 analytically ! ! A47 A(1,16,15) 119.8182 calculate D2E/DX2 analytically ! ! A48 A(13,16,15) 118.0978 calculate D2E/DX2 analytically ! ! A49 A(18,17,20) 118.2486 calculate D2E/DX2 analytically ! ! A50 A(18,17,37) 119.4846 calculate D2E/DX2 analytically ! ! A51 A(20,17,37) 118.7274 calculate D2E/DX2 analytically ! ! A52 A(2,18,15) 118.4477 calculate D2E/DX2 analytically ! ! A53 A(2,18,17) 119.933 calculate D2E/DX2 analytically ! ! A54 A(15,18,17) 118.8764 calculate D2E/DX2 analytically ! ! A55 A(20,19,22) 118.6705 calculate D2E/DX2 analytically ! ! A56 A(20,19,39) 119.4328 calculate D2E/DX2 analytically ! ! A57 A(22,19,39) 118.4656 calculate D2E/DX2 analytically ! ! A58 A(4,20,17) 118.2453 calculate D2E/DX2 analytically ! ! A59 A(4,20,19) 119.4809 calculate D2E/DX2 analytically ! ! A60 A(17,20,19) 118.725 calculate D2E/DX2 analytically ! ! A61 A(22,21,24) 118.7632 calculate D2E/DX2 analytically ! ! A62 A(22,21,41) 119.5336 calculate D2E/DX2 analytically ! ! A63 A(24,21,41) 118.7632 calculate D2E/DX2 analytically ! ! A64 A(6,22,19) 118.6529 calculate D2E/DX2 analytically ! ! A65 A(6,22,21) 119.441 calculate D2E/DX2 analytically ! ! A66 A(19,22,21) 118.4498 calculate D2E/DX2 analytically ! ! A67 A(24,23,26) 118.4726 calculate D2E/DX2 analytically ! ! A68 A(24,23,43) 119.4485 calculate D2E/DX2 analytically ! ! A69 A(26,23,43) 118.6765 calculate D2E/DX2 analytically ! ! A70 A(8,24,21) 118.7562 calculate D2E/DX2 analytically ! ! A71 A(8,24,23) 119.5403 calculate D2E/DX2 analytically ! ! A72 A(21,24,23) 118.7562 calculate D2E/DX2 analytically ! ! A73 A(26,25,92) 118.7294 calculate D2E/DX2 analytically ! ! A74 A(26,25,97) 119.4867 calculate D2E/DX2 analytically ! ! A75 A(92,25,97) 118.2612 calculate D2E/DX2 analytically ! ! A76 A(10,26,23) 118.4692 calculate D2E/DX2 analytically ! ! A77 A(10,26,25) 119.4418 calculate D2E/DX2 analytically ! ! A78 A(23,26,25) 118.6694 calculate D2E/DX2 analytically ! ! A79 A(29,27,48) 117.9888 calculate D2E/DX2 analytically ! ! A80 A(29,27,117) 122.1037 calculate D2E/DX2 analytically ! ! A81 A(48,27,117) 116.5736 calculate D2E/DX2 analytically ! ! A82 A(29,28,31) 119.3482 calculate D2E/DX2 analytically ! ! A83 A(29,28,50) 119.8087 calculate D2E/DX2 analytically ! ! A84 A(31,28,50) 118.0889 calculate D2E/DX2 analytically ! ! A85 A(27,29,28) 117.9997 calculate D2E/DX2 analytically ! ! A86 A(27,29,119) 122.086 calculate D2E/DX2 analytically ! ! A87 A(28,29,119) 116.5697 calculate D2E/DX2 analytically ! ! A88 A(31,30,33) 118.4585 calculate D2E/DX2 analytically ! ! A89 A(31,30,52) 119.9301 calculate D2E/DX2 analytically ! ! A90 A(33,30,52) 118.8792 calculate D2E/DX2 analytically ! ! A91 A(12,31,28) 119.3349 calculate D2E/DX2 analytically ! ! A92 A(12,31,30) 119.8167 calculate D2E/DX2 analytically ! ! A93 A(28,31,30) 118.0818 calculate D2E/DX2 analytically ! ! A94 A(33,32,35) 118.2671 calculate D2E/DX2 analytically ! ! A95 A(33,32,53) 119.4963 calculate D2E/DX2 analytically ! ! A96 A(35,32,53) 118.7374 calculate D2E/DX2 analytically ! ! A97 A(13,33,30) 118.4513 calculate D2E/DX2 analytically ! ! A98 A(13,33,32) 119.9416 calculate D2E/DX2 analytically ! ! A99 A(30,33,32) 118.8683 calculate D2E/DX2 analytically ! ! A100 A(35,34,37) 118.6691 calculate D2E/DX2 analytically ! ! A101 A(35,34,150) 116.393 calculate D2E/DX2 analytically ! ! A102 A(37,34,150) 124.1466 calculate D2E/DX2 analytically ! ! A103 A(15,35,32) 118.2569 calculate D2E/DX2 analytically ! ! A104 A(15,35,34) 119.4884 calculate D2E/DX2 analytically ! ! A105 A(32,35,34) 118.738 calculate D2E/DX2 analytically ! ! A106 A(37,36,39) 118.7521 calculate D2E/DX2 analytically ! ! A107 A(37,36,56) 119.5295 calculate D2E/DX2 analytically ! ! A108 A(39,36,56) 118.7521 calculate D2E/DX2 analytically ! ! A109 A(17,37,34) 118.6659 calculate D2E/DX2 analytically ! ! A110 A(17,37,36) 119.4393 calculate D2E/DX2 analytically ! ! A111 A(34,37,36) 118.4634 calculate D2E/DX2 analytically ! ! A112 A(39,38,41) 118.4656 calculate D2E/DX2 analytically ! ! A113 A(39,38,58) 119.4328 calculate D2E/DX2 analytically ! ! A114 A(41,38,58) 118.6705 calculate D2E/DX2 analytically ! ! A115 A(19,39,36) 118.7475 calculate D2E/DX2 analytically ! ! A116 A(19,39,38) 119.5265 calculate D2E/DX2 analytically ! ! A117 A(36,39,38) 118.7475 calculate D2E/DX2 analytically ! ! A118 A(41,40,43) 118.7418 calculate D2E/DX2 analytically ! ! A119 A(41,40,60) 119.4882 calculate D2E/DX2 analytically ! ! A120 A(43,40,60) 118.2644 calculate D2E/DX2 analytically ! ! A121 A(21,41,38) 118.4498 calculate D2E/DX2 analytically ! ! A122 A(21,41,40) 119.441 calculate D2E/DX2 analytically ! ! A123 A(38,41,40) 118.6529 calculate D2E/DX2 analytically ! ! A124 A(43,42,61) 119.9379 calculate D2E/DX2 analytically ! ! A125 A(43,42,97) 118.8745 calculate D2E/DX2 analytically ! ! A126 A(61,42,97) 118.4596 calculate D2E/DX2 analytically ! ! A127 A(23,43,40) 118.7327 calculate D2E/DX2 analytically ! ! A128 A(23,43,42) 119.4932 calculate D2E/DX2 analytically ! ! A129 A(40,43,42) 118.2615 calculate D2E/DX2 analytically ! ! A130 A(46,44,66) 118.0025 calculate D2E/DX2 analytically ! ! A131 A(46,44,113) 122.1104 calculate D2E/DX2 analytically ! ! A132 A(66,44,113) 116.5854 calculate D2E/DX2 analytically ! ! A133 A(46,45,48) 119.3418 calculate D2E/DX2 analytically ! ! A134 A(46,45,68) 119.8201 calculate D2E/DX2 analytically ! ! A135 A(48,45,68) 118.0889 calculate D2E/DX2 analytically ! ! A136 A(44,46,45) 118.0071 calculate D2E/DX2 analytically ! ! A137 A(44,46,115) 122.1066 calculate D2E/DX2 analytically ! ! A138 A(45,46,115) 116.5711 calculate D2E/DX2 analytically ! ! A139 A(48,47,50) 118.4482 calculate D2E/DX2 analytically ! ! A140 A(48,47,70) 119.9293 calculate D2E/DX2 analytically ! ! A141 A(50,47,70) 118.8691 calculate D2E/DX2 analytically ! ! A142 A(27,48,45) 119.3447 calculate D2E/DX2 analytically ! ! A143 A(27,48,47) 119.8164 calculate D2E/DX2 analytically ! ! A144 A(45,48,47) 118.0953 calculate D2E/DX2 analytically ! ! A145 A(50,49,52) 118.2586 calculate D2E/DX2 analytically ! ! A146 A(50,49,72) 119.478 calculate D2E/DX2 analytically ! ! A147 A(52,49,72) 118.7354 calculate D2E/DX2 analytically ! ! A148 A(28,50,47) 118.4393 calculate D2E/DX2 analytically ! ! A149 A(28,50,49) 119.9281 calculate D2E/DX2 analytically ! ! A150 A(47,50,49) 118.8633 calculate D2E/DX2 analytically ! ! A151 A(52,51,53) 118.6771 calculate D2E/DX2 analytically ! ! A152 A(52,51,74) 119.4416 calculate D2E/DX2 analytically ! ! A153 A(53,51,74) 118.4734 calculate D2E/DX2 analytically ! ! A154 A(30,52,49) 118.2429 calculate D2E/DX2 analytically ! ! A155 A(30,52,51) 119.4878 calculate D2E/DX2 analytically ! ! A156 A(49,52,51) 118.7167 calculate D2E/DX2 analytically ! ! A157 A(32,53,51) 118.6679 calculate D2E/DX2 analytically ! ! A158 A(32,53,149) 118.2011 calculate D2E/DX2 analytically ! ! A159 A(51,53,149) 121.2337 calculate D2E/DX2 analytically ! ! A160 A(56,54,78) 118.6691 calculate D2E/DX2 analytically ! ! A161 A(56,54,150) 123.5007 calculate D2E/DX2 analytically ! ! A162 A(78,54,150) 117.0292 calculate D2E/DX2 analytically ! ! A163 A(56,55,58) 118.7274 calculate D2E/DX2 analytically ! ! A164 A(56,55,80) 119.4846 calculate D2E/DX2 analytically ! ! A165 A(58,55,80) 118.2486 calculate D2E/DX2 analytically ! ! A166 A(36,56,54) 118.4634 calculate D2E/DX2 analytically ! ! A167 A(36,56,55) 119.4393 calculate D2E/DX2 analytically ! ! A168 A(54,56,55) 118.6659 calculate D2E/DX2 analytically ! ! A169 A(58,57,60) 118.8711 calculate D2E/DX2 analytically ! ! A170 A(58,57,81) 119.9269 calculate D2E/DX2 analytically ! ! A171 A(60,57,81) 118.4508 calculate D2E/DX2 analytically ! ! A172 A(38,58,55) 118.725 calculate D2E/DX2 analytically ! ! A173 A(38,58,57) 119.4809 calculate D2E/DX2 analytically ! ! A174 A(55,58,57) 118.2453 calculate D2E/DX2 analytically ! ! A175 A(60,59,61) 118.1016 calculate D2E/DX2 analytically ! ! A176 A(60,59,102) 119.8186 calculate D2E/DX2 analytically ! ! A177 A(61,59,102) 119.343 calculate D2E/DX2 analytically ! ! A178 A(40,60,57) 118.8584 calculate D2E/DX2 analytically ! ! A179 A(40,60,59) 119.9335 calculate D2E/DX2 analytically ! ! A180 A(57,60,59) 118.4377 calculate D2E/DX2 analytically ! ! A181 A(42,61,59) 118.0927 calculate D2E/DX2 analytically ! ! A182 A(42,61,103) 119.8253 calculate D2E/DX2 analytically ! ! A183 A(59,61,103) 119.3443 calculate D2E/DX2 analytically ! ! A184 A(5,62,64) 117.9967 calculate D2E/DX2 analytically ! ! A185 A(5,62,111) 116.5623 calculate D2E/DX2 analytically ! ! A186 A(64,62,111) 122.1171 calculate D2E/DX2 analytically ! ! A187 A(7,63,64) 119.8186 calculate D2E/DX2 analytically ! ! A188 A(7,63,66) 118.1016 calculate D2E/DX2 analytically ! ! A189 A(64,63,66) 119.343 calculate D2E/DX2 analytically ! ! A190 A(62,64,63) 117.9948 calculate D2E/DX2 analytically ! ! A191 A(62,64,109) 122.1011 calculate D2E/DX2 analytically ! ! A192 A(63,64,109) 116.5758 calculate D2E/DX2 analytically ! ! A193 A(9,65,66) 119.9379 calculate D2E/DX2 analytically ! ! A194 A(9,65,68) 118.8745 calculate D2E/DX2 analytically ! ! A195 A(66,65,68) 118.4596 calculate D2E/DX2 analytically ! ! A196 A(44,66,63) 119.3443 calculate D2E/DX2 analytically ! ! A197 A(44,66,65) 119.8253 calculate D2E/DX2 analytically ! ! A198 A(63,66,65) 118.0927 calculate D2E/DX2 analytically ! ! A199 A(11,67,68) 119.4867 calculate D2E/DX2 analytically ! ! A200 A(11,67,70) 118.7294 calculate D2E/DX2 analytically ! ! A201 A(68,67,70) 118.2612 calculate D2E/DX2 analytically ! ! A202 A(45,68,65) 118.4492 calculate D2E/DX2 analytically ! ! A203 A(45,68,67) 119.9316 calculate D2E/DX2 analytically ! ! A204 A(65,68,67) 118.8753 calculate D2E/DX2 analytically ! ! A205 A(70,69,72) 118.6626 calculate D2E/DX2 analytically ! ! A206 A(70,69,83) 119.4383 calculate D2E/DX2 analytically ! ! A207 A(72,69,83) 118.4564 calculate D2E/DX2 analytically ! ! A208 A(47,70,67) 118.2519 calculate D2E/DX2 analytically ! ! A209 A(47,70,69) 119.4846 calculate D2E/DX2 analytically ! ! A210 A(67,70,69) 118.7353 calculate D2E/DX2 analytically ! ! A211 A(72,71,74) 118.7561 calculate D2E/DX2 analytically ! ! A212 A(72,71,85) 119.5278 calculate D2E/DX2 analytically ! ! A213 A(74,71,85) 118.7561 calculate D2E/DX2 analytically ! ! A214 A(49,72,69) 118.6605 calculate D2E/DX2 analytically ! ! A215 A(49,72,71) 119.4339 calculate D2E/DX2 analytically ! ! A216 A(69,72,71) 118.4542 calculate D2E/DX2 analytically ! ! A217 A(74,73,76) 118.4734 calculate D2E/DX2 analytically ! ! A218 A(74,73,87) 119.4416 calculate D2E/DX2 analytically ! ! A219 A(76,73,87) 118.6771 calculate D2E/DX2 analytically ! ! A220 A(51,74,71) 118.7436 calculate D2E/DX2 analytically ! ! A221 A(51,74,73) 119.532 calculate D2E/DX2 analytically ! ! A222 A(71,74,73) 118.7436 calculate D2E/DX2 analytically ! ! A223 A(76,75,78) 118.7374 calculate D2E/DX2 analytically ! ! A224 A(76,75,89) 119.4963 calculate D2E/DX2 analytically ! ! A225 A(78,75,89) 118.2671 calculate D2E/DX2 analytically ! ! A226 A(73,76,75) 118.6679 calculate D2E/DX2 analytically ! ! A227 A(73,76,149) 121.0814 calculate D2E/DX2 analytically ! ! A228 A(75,76,149) 118.3555 calculate D2E/DX2 analytically ! ! A229 A(78,77,80) 118.8657 calculate D2E/DX2 analytically ! ! A230 A(78,77,90) 119.9345 calculate D2E/DX2 analytically ! ! A231 A(80,77,90) 118.4507 calculate D2E/DX2 analytically ! ! A232 A(54,78,75) 118.738 calculate D2E/DX2 analytically ! ! A233 A(54,78,77) 119.4884 calculate D2E/DX2 analytically ! ! A234 A(75,78,77) 118.2569 calculate D2E/DX2 analytically ! ! A235 A(80,79,81) 118.0834 calculate D2E/DX2 analytically ! ! A236 A(80,79,100) 119.8183 calculate D2E/DX2 analytically ! ! A237 A(81,79,100) 119.3408 calculate D2E/DX2 analytically ! ! A238 A(55,80,77) 118.8764 calculate D2E/DX2 analytically ! ! A239 A(55,80,79) 119.933 calculate D2E/DX2 analytically ! ! A240 A(77,80,79) 118.4477 calculate D2E/DX2 analytically ! ! A241 A(57,81,79) 118.0831 calculate D2E/DX2 analytically ! ! A242 A(57,81,101) 119.8167 calculate D2E/DX2 analytically ! ! A243 A(79,81,101) 119.332 calculate D2E/DX2 analytically ! ! A244 A(83,82,85) 118.4564 calculate D2E/DX2 analytically ! ! A245 A(83,82,92) 119.4383 calculate D2E/DX2 analytically ! ! A246 A(85,82,92) 118.6626 calculate D2E/DX2 analytically ! ! A247 A(10,83,69) 118.7549 calculate D2E/DX2 analytically ! ! A248 A(10,83,82) 118.7549 calculate D2E/DX2 analytically ! ! A249 A(69,83,82) 119.5342 calculate D2E/DX2 analytically ! ! A250 A(85,84,87) 118.7354 calculate D2E/DX2 analytically ! ! A251 A(85,84,94) 119.478 calculate D2E/DX2 analytically ! ! A252 A(87,84,94) 118.2586 calculate D2E/DX2 analytically ! ! A253 A(71,85,82) 118.4542 calculate D2E/DX2 analytically ! ! A254 A(71,85,84) 119.4339 calculate D2E/DX2 analytically ! ! A255 A(82,85,84) 118.6605 calculate D2E/DX2 analytically ! ! A256 A(87,86,89) 118.8792 calculate D2E/DX2 analytically ! ! A257 A(87,86,95) 119.9301 calculate D2E/DX2 analytically ! ! A258 A(89,86,95) 118.4585 calculate D2E/DX2 analytically ! ! A259 A(73,87,84) 118.7167 calculate D2E/DX2 analytically ! ! A260 A(73,87,86) 119.4878 calculate D2E/DX2 analytically ! ! A261 A(84,87,86) 118.2429 calculate D2E/DX2 analytically ! ! A262 A(89,88,90) 118.0947 calculate D2E/DX2 analytically ! ! A263 A(89,88,108) 119.8225 calculate D2E/DX2 analytically ! ! A264 A(90,88,108) 119.3516 calculate D2E/DX2 analytically ! ! A265 A(75,89,86) 118.8683 calculate D2E/DX2 analytically ! ! A266 A(75,89,88) 119.9416 calculate D2E/DX2 analytically ! ! A267 A(86,89,88) 118.4513 calculate D2E/DX2 analytically ! ! A268 A(77,90,88) 118.0978 calculate D2E/DX2 analytically ! ! A269 A(77,90,99) 119.8182 calculate D2E/DX2 analytically ! ! A270 A(88,90,99) 119.3436 calculate D2E/DX2 analytically ! ! A271 A(92,91,94) 118.8691 calculate D2E/DX2 analytically ! ! A272 A(92,91,98) 119.9293 calculate D2E/DX2 analytically ! ! A273 A(94,91,98) 118.4482 calculate D2E/DX2 analytically ! ! A274 A(25,92,82) 118.7353 calculate D2E/DX2 analytically ! ! A275 A(25,92,91) 118.2519 calculate D2E/DX2 analytically ! ! A276 A(82,92,91) 119.4846 calculate D2E/DX2 analytically ! ! A277 A(94,93,95) 118.0889 calculate D2E/DX2 analytically ! ! A278 A(94,93,106) 119.8087 calculate D2E/DX2 analytically ! ! A279 A(95,93,106) 119.3482 calculate D2E/DX2 analytically ! ! A280 A(84,94,91) 118.8633 calculate D2E/DX2 analytically ! ! A281 A(84,94,93) 119.9281 calculate D2E/DX2 analytically ! ! A282 A(91,94,93) 118.4393 calculate D2E/DX2 analytically ! ! A283 A(86,95,93) 118.0818 calculate D2E/DX2 analytically ! ! A284 A(86,95,107) 119.8167 calculate D2E/DX2 analytically ! ! A285 A(93,95,107) 119.3349 calculate D2E/DX2 analytically ! ! A286 A(97,96,98) 118.0889 calculate D2E/DX2 analytically ! ! A287 A(97,96,104) 119.8201 calculate D2E/DX2 analytically ! ! A288 A(98,96,104) 119.3418 calculate D2E/DX2 analytically ! ! A289 A(25,97,42) 118.8753 calculate D2E/DX2 analytically ! ! A290 A(25,97,96) 119.9316 calculate D2E/DX2 analytically ! ! A291 A(42,97,96) 118.4492 calculate D2E/DX2 analytically ! ! A292 A(91,98,96) 118.0953 calculate D2E/DX2 analytically ! ! A293 A(91,98,105) 119.8164 calculate D2E/DX2 analytically ! ! A294 A(96,98,105) 119.3447 calculate D2E/DX2 analytically ! ! A295 A(90,99,100) 117.9993 calculate D2E/DX2 analytically ! ! A296 A(90,99,129) 116.5788 calculate D2E/DX2 analytically ! ! A297 A(100,99,129) 122.1006 calculate D2E/DX2 analytically ! ! A298 A(79,100,99) 118.0009 calculate D2E/DX2 analytically ! ! A299 A(79,100,133) 116.5682 calculate D2E/DX2 analytically ! ! A300 A(99,100,133) 122.1068 calculate D2E/DX2 analytically ! ! A301 A(81,101,102) 117.9967 calculate D2E/DX2 analytically ! ! A302 A(81,101,137) 116.5623 calculate D2E/DX2 analytically ! ! A303 A(102,101,137) 122.1171 calculate D2E/DX2 analytically ! ! A304 A(59,102,101) 117.9948 calculate D2E/DX2 analytically ! ! A305 A(59,102,141) 116.5758 calculate D2E/DX2 analytically ! ! A306 A(101,102,141) 122.1011 calculate D2E/DX2 analytically ! ! A307 A(61,103,104) 118.0025 calculate D2E/DX2 analytically ! ! A308 A(61,103,143) 116.5854 calculate D2E/DX2 analytically ! ! A309 A(104,103,143) 122.1104 calculate D2E/DX2 analytically ! ! A310 A(96,104,103) 118.0071 calculate D2E/DX2 analytically ! ! A311 A(96,104,139) 116.5711 calculate D2E/DX2 analytically ! ! A312 A(103,104,139) 122.1066 calculate D2E/DX2 analytically ! ! A313 A(98,105,106) 117.9888 calculate D2E/DX2 analytically ! ! A314 A(98,105,135) 116.5736 calculate D2E/DX2 analytically ! ! A315 A(106,105,135) 122.1037 calculate D2E/DX2 analytically ! ! A316 A(93,106,105) 117.9997 calculate D2E/DX2 analytically ! ! A317 A(93,106,131) 116.5697 calculate D2E/DX2 analytically ! ! A318 A(105,106,131) 122.086 calculate D2E/DX2 analytically ! ! A319 A(95,107,108) 118.0088 calculate D2E/DX2 analytically ! ! A320 A(95,107,147) 116.5736 calculate D2E/DX2 analytically ! ! A321 A(108,107,147) 122.0973 calculate D2E/DX2 analytically ! ! A322 A(88,108,107) 118.0055 calculate D2E/DX2 analytically ! ! A323 A(88,108,145) 116.585 calculate D2E/DX2 analytically ! ! A324 A(107,108,145) 122.0962 calculate D2E/DX2 analytically ! ! A325 A(64,109,110) 119.9797 calculate D2E/DX2 analytically ! ! A326 A(64,109,113) 120.5478 calculate D2E/DX2 analytically ! ! A327 A(110,109,113) 118.8223 calculate D2E/DX2 analytically ! ! A328 A(62,111,112) 120.0065 calculate D2E/DX2 analytically ! ! A329 A(62,111,127) 120.5319 calculate D2E/DX2 analytically ! ! A330 A(112,111,127) 118.8131 calculate D2E/DX2 analytically ! ! A331 A(44,113,109) 120.5371 calculate D2E/DX2 analytically ! ! A332 A(44,113,114) 120.0011 calculate D2E/DX2 analytically ! ! A333 A(109,113,114) 118.8138 calculate D2E/DX2 analytically ! ! A334 A(46,115,116) 119.981 calculate D2E/DX2 analytically ! ! A335 A(46,115,117) 120.5484 calculate D2E/DX2 analytically ! ! A336 A(116,115,117) 118.8239 calculate D2E/DX2 analytically ! ! A337 A(27,117,115) 120.535 calculate D2E/DX2 analytically ! ! A338 A(27,117,118) 119.9985 calculate D2E/DX2 analytically ! ! A339 A(115,117,118) 118.8107 calculate D2E/DX2 analytically ! ! A340 A(29,119,120) 119.9773 calculate D2E/DX2 analytically ! ! A341 A(29,119,121) 120.5384 calculate D2E/DX2 analytically ! ! A342 A(120,119,121) 118.8375 calculate D2E/DX2 analytically ! ! A343 A(12,121,119) 120.54 calculate D2E/DX2 analytically ! ! A344 A(12,121,122) 119.9958 calculate D2E/DX2 analytically ! ! A345 A(119,121,122) 118.8161 calculate D2E/DX2 analytically ! ! A346 A(14,123,124) 119.9803 calculate D2E/DX2 analytically ! ! A347 A(14,123,125) 120.5502 calculate D2E/DX2 analytically ! ! A348 A(124,123,125) 118.8234 calculate D2E/DX2 analytically ! ! A349 A(1,125,123) 120.5444 calculate D2E/DX2 analytically ! ! A350 A(1,125,126) 119.9885 calculate D2E/DX2 analytically ! ! A351 A(123,125,126) 118.817 calculate D2E/DX2 analytically ! ! A352 A(3,127,111) 120.5355 calculate D2E/DX2 analytically ! ! A353 A(3,127,128) 119.99 calculate D2E/DX2 analytically ! ! A354 A(111,127,128) 118.8258 calculate D2E/DX2 analytically ! ! A355 A(99,129,130) 119.9885 calculate D2E/DX2 analytically ! ! A356 A(99,129,145) 120.5444 calculate D2E/DX2 analytically ! ! A357 A(130,129,145) 118.817 calculate D2E/DX2 analytically ! ! A358 A(106,131,132) 119.9774 calculate D2E/DX2 analytically ! ! A359 A(106,131,147) 120.5383 calculate D2E/DX2 analytically ! ! A360 A(132,131,147) 118.8375 calculate D2E/DX2 analytically ! ! A361 A(100,133,134) 119.99 calculate D2E/DX2 analytically ! ! A362 A(100,133,137) 120.5355 calculate D2E/DX2 analytically ! ! A363 A(134,133,137) 118.8258 calculate D2E/DX2 analytically ! ! A364 A(105,135,136) 119.9985 calculate D2E/DX2 analytically ! ! A365 A(105,135,139) 120.535 calculate D2E/DX2 analytically ! ! A366 A(136,135,139) 118.8107 calculate D2E/DX2 analytically ! ! A367 A(101,137,133) 120.5319 calculate D2E/DX2 analytically ! ! A368 A(101,137,138) 120.0065 calculate D2E/DX2 analytically ! ! A369 A(133,137,138) 118.8131 calculate D2E/DX2 analytically ! ! A370 A(104,139,135) 120.5484 calculate D2E/DX2 analytically ! ! A371 A(104,139,140) 119.981 calculate D2E/DX2 analytically ! ! A372 A(135,139,140) 118.8239 calculate D2E/DX2 analytically ! ! A373 A(102,141,142) 119.9797 calculate D2E/DX2 analytically ! ! A374 A(102,141,143) 120.5478 calculate D2E/DX2 analytically ! ! A375 A(142,141,143) 118.8223 calculate D2E/DX2 analytically ! ! A376 A(103,143,141) 120.5371 calculate D2E/DX2 analytically ! ! A377 A(103,143,144) 120.0011 calculate D2E/DX2 analytically ! ! A378 A(141,143,144) 118.8138 calculate D2E/DX2 analytically ! ! A379 A(108,145,129) 120.5502 calculate D2E/DX2 analytically ! ! A380 A(108,145,146) 119.9803 calculate D2E/DX2 analytically ! ! A381 A(129,145,146) 118.8234 calculate D2E/DX2 analytically ! ! A382 A(107,147,131) 120.54 calculate D2E/DX2 analytically ! ! A383 A(107,147,148) 119.9958 calculate D2E/DX2 analytically ! ! A384 A(131,147,148) 118.8161 calculate D2E/DX2 analytically ! ! A385 A(53,149,76) 116.7812 calculate D2E/DX2 analytically ! ! A386 A(53,149,150) 118.893 calculate D2E/DX2 analytically ! ! A387 A(53,149,152) 111.5977 calculate D2E/DX2 analytically ! ! A388 A(76,149,150) 119.6235 calculate D2E/DX2 analytically ! ! A389 A(76,149,152) 114.1105 calculate D2E/DX2 analytically ! ! A390 A(34,150,54) 112.3519 calculate D2E/DX2 analytically ! ! A391 A(34,150,149) 115.4018 calculate D2E/DX2 analytically ! ! A392 A(34,150,151) 106.6822 calculate D2E/DX2 analytically ! ! A393 A(34,150,152) 121.208 calculate D2E/DX2 analytically ! ! A394 A(54,150,149) 114.1399 calculate D2E/DX2 analytically ! ! A395 A(54,150,151) 111.5183 calculate D2E/DX2 analytically ! ! A396 A(54,150,152) 122.4707 calculate D2E/DX2 analytically ! ! A397 A(149,150,151) 95.1855 calculate D2E/DX2 analytically ! ! A398 A(149,152,151) 125.4763 calculate D2E/DX2 analytically ! ! D1 D(16,1,3,2) -0.0197 calculate D2E/DX2 analytically ! ! D2 D(16,1,3,127) -158.7155 calculate D2E/DX2 analytically ! ! D3 D(125,1,3,2) 158.6871 calculate D2E/DX2 analytically ! ! D4 D(125,1,3,127) -0.0088 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,13) 138.8242 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,15) -22.0751 calculate D2E/DX2 analytically ! ! D7 D(125,1,16,13) -21.0566 calculate D2E/DX2 analytically ! ! D8 D(125,1,16,15) 178.0441 calculate D2E/DX2 analytically ! ! D9 D(3,1,125,123) -137.6557 calculate D2E/DX2 analytically ! ! D10 D(3,1,125,126) 32.9943 calculate D2E/DX2 analytically ! ! D11 D(16,1,125,123) 21.3346 calculate D2E/DX2 analytically ! ! D12 D(16,1,125,126) -168.0154 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,1) -138.7371 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,127) 21.1369 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,1) 22.1018 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,127) -178.0242 calculate D2E/DX2 analytically ! ! D17 D(3,2,5,4) 161.1605 calculate D2E/DX2 analytically ! ! D18 D(3,2,5,62) 0.0264 calculate D2E/DX2 analytically ! ! D19 D(18,2,5,4) -0.0088 calculate D2E/DX2 analytically ! ! D20 D(18,2,5,62) -161.1429 calculate D2E/DX2 analytically ! ! D21 D(3,2,18,15) -22.1854 calculate D2E/DX2 analytically ! ! D22 D(3,2,18,17) 176.7772 calculate D2E/DX2 analytically ! ! D23 D(5,2,18,15) 138.8913 calculate D2E/DX2 analytically ! ! D24 D(5,2,18,17) -22.1461 calculate D2E/DX2 analytically ! ! D25 D(1,3,127,111) 137.5723 calculate D2E/DX2 analytically ! ! D26 D(1,3,127,128) -33.0888 calculate D2E/DX2 analytically ! ! D27 D(2,3,127,111) -21.4096 calculate D2E/DX2 analytically ! ! D28 D(2,3,127,128) 167.9292 calculate D2E/DX2 analytically ! ! D29 D(7,4,5,2) -138.8457 calculate D2E/DX2 analytically ! ! D30 D(7,4,5,62) 22.1942 calculate D2E/DX2 analytically ! ! D31 D(20,4,5,2) 22.1632 calculate D2E/DX2 analytically ! ! D32 D(20,4,5,62) -176.7969 calculate D2E/DX2 analytically ! ! D33 D(5,4,7,6) 161.1778 calculate D2E/DX2 analytically ! ! D34 D(5,4,7,63) 0.0275 calculate D2E/DX2 analytically ! ! D35 D(20,4,7,6) -0.0346 calculate D2E/DX2 analytically ! ! D36 D(20,4,7,63) -161.1849 calculate D2E/DX2 analytically ! ! D37 D(5,4,20,17) -22.1989 calculate D2E/DX2 analytically ! ! D38 D(5,4,20,19) 179.3011 calculate D2E/DX2 analytically ! ! D39 D(7,4,20,17) 138.7307 calculate D2E/DX2 analytically ! ! D40 D(7,4,20,19) -19.7693 calculate D2E/DX2 analytically ! ! D41 D(2,5,62,64) 138.6948 calculate D2E/DX2 analytically ! ! D42 D(2,5,62,111) -21.182 calculate D2E/DX2 analytically ! ! D43 D(4,5,62,64) -22.1086 calculate D2E/DX2 analytically ! ! D44 D(4,5,62,111) 178.0146 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,4) -138.7846 calculate D2E/DX2 analytically ! ! D46 D(9,6,7,63) 22.0782 calculate D2E/DX2 analytically ! ! D47 D(22,6,7,4) 19.8451 calculate D2E/DX2 analytically ! ! D48 D(22,6,7,63) -179.2921 calculate D2E/DX2 analytically ! ! D49 D(7,6,9,8) 158.7746 calculate D2E/DX2 analytically ! ! D50 D(7,6,9,65) 0.0023 calculate D2E/DX2 analytically ! ! D51 D(22,6,9,8) -0.0171 calculate D2E/DX2 analytically ! ! D52 D(22,6,9,65) -158.7894 calculate D2E/DX2 analytically ! ! D53 D(7,6,22,19) -19.8059 calculate D2E/DX2 analytically ! ! D54 D(7,6,22,21) -178.5187 calculate D2E/DX2 analytically ! ! D55 D(9,6,22,19) 138.7221 calculate D2E/DX2 analytically ! ! D56 D(9,6,22,21) -19.9907 calculate D2E/DX2 analytically ! ! D57 D(4,7,63,64) -22.2372 calculate D2E/DX2 analytically ! ! D58 D(4,7,63,66) 138.9088 calculate D2E/DX2 analytically ! ! D59 D(6,7,63,64) 176.8205 calculate D2E/DX2 analytically ! ! D60 D(6,7,63,66) -22.0335 calculate D2E/DX2 analytically ! ! D61 D(11,8,9,6) -138.8524 calculate D2E/DX2 analytically ! ! D62 D(11,8,9,65) 19.6542 calculate D2E/DX2 analytically ! ! D63 D(24,8,9,6) 20.0254 calculate D2E/DX2 analytically ! ! D64 D(24,8,9,65) 178.532 calculate D2E/DX2 analytically ! ! D65 D(9,8,11,10) 159.0581 calculate D2E/DX2 analytically ! ! D66 D(9,8,11,67) 0.0246 calculate D2E/DX2 analytically ! ! D67 D(24,8,11,10) -0.0272 calculate D2E/DX2 analytically ! ! D68 D(24,8,11,67) -159.0606 calculate D2E/DX2 analytically ! ! D69 D(9,8,24,21) -20.0267 calculate D2E/DX2 analytically ! ! D70 D(9,8,24,23) 179.6282 calculate D2E/DX2 analytically ! ! D71 D(11,8,24,21) 138.8939 calculate D2E/DX2 analytically ! ! D72 D(11,8,24,23) -21.4512 calculate D2E/DX2 analytically ! ! D73 D(6,9,65,66) -22.0937 calculate D2E/DX2 analytically ! ! D74 D(6,9,65,68) 138.9155 calculate D2E/DX2 analytically ! ! D75 D(8,9,65,66) 179.2993 calculate D2E/DX2 analytically ! ! D76 D(8,9,65,68) -19.6916 calculate D2E/DX2 analytically ! ! D77 D(26,10,11,8) 21.505 calculate D2E/DX2 analytically ! ! D78 D(26,10,11,67) -179.6267 calculate D2E/DX2 analytically ! ! D79 D(83,10,11,8) -138.8094 calculate D2E/DX2 analytically ! ! D80 D(83,10,11,67) 20.0589 calculate D2E/DX2 analytically ! ! D81 D(11,10,26,23) -21.505 calculate D2E/DX2 analytically ! ! D82 D(11,10,26,25) 179.6267 calculate D2E/DX2 analytically ! ! D83 D(83,10,26,23) 138.8094 calculate D2E/DX2 analytically ! ! D84 D(83,10,26,25) -20.0589 calculate D2E/DX2 analytically ! ! D85 D(11,10,83,69) -0.0015 calculate D2E/DX2 analytically ! ! D86 D(11,10,83,82) 160.4698 calculate D2E/DX2 analytically ! ! D87 D(26,10,83,69) -160.4698 calculate D2E/DX2 analytically ! ! D88 D(26,10,83,82) 0.0015 calculate D2E/DX2 analytically ! ! D89 D(8,11,67,68) -19.7045 calculate D2E/DX2 analytically ! ! D90 D(8,11,67,70) 138.7727 calculate D2E/DX2 analytically ! ! D91 D(10,11,67,68) -178.5307 calculate D2E/DX2 analytically ! ! D92 D(10,11,67,70) -20.0534 calculate D2E/DX2 analytically ! ! D93 D(31,12,14,13) 0.0035 calculate D2E/DX2 analytically ! ! D94 D(31,12,14,123) -158.7295 calculate D2E/DX2 analytically ! ! D95 D(121,12,14,13) 158.7121 calculate D2E/DX2 analytically ! ! D96 D(121,12,14,123) -0.0209 calculate D2E/DX2 analytically ! ! D97 D(14,12,31,28) 138.7605 calculate D2E/DX2 analytically ! ! D98 D(14,12,31,30) -22.0479 calculate D2E/DX2 analytically ! ! D99 D(121,12,31,28) -21.1222 calculate D2E/DX2 analytically ! ! D100 D(121,12,31,30) 178.0694 calculate D2E/DX2 analytically ! ! D101 D(14,12,121,119) -137.596 calculate D2E/DX2 analytically ! ! D102 D(14,12,121,122) 33.0678 calculate D2E/DX2 analytically ! ! D103 D(31,12,121,119) 21.399 calculate D2E/DX2 analytically ! ! D104 D(31,12,121,122) -167.9372 calculate D2E/DX2 analytically ! ! D105 D(16,13,14,12) -138.8836 calculate D2E/DX2 analytically ! ! D106 D(16,13,14,123) 21.0198 calculate D2E/DX2 analytically ! ! D107 D(33,13,14,12) 22.0467 calculate D2E/DX2 analytically ! ! D108 D(33,13,14,123) -178.05 calculate D2E/DX2 analytically ! ! D109 D(14,13,16,1) 0.0155 calculate D2E/DX2 analytically ! ! D110 D(14,13,16,15) 161.2415 calculate D2E/DX2 analytically ! ! D111 D(33,13,16,1) -161.2422 calculate D2E/DX2 analytically ! ! D112 D(33,13,16,15) -0.0162 calculate D2E/DX2 analytically ! ! D113 D(14,13,33,30) -22.1464 calculate D2E/DX2 analytically ! ! D114 D(14,13,33,32) 176.8041 calculate D2E/DX2 analytically ! ! D115 D(16,13,33,30) 139.0204 calculate D2E/DX2 analytically ! ! D116 D(16,13,33,32) -22.0291 calculate D2E/DX2 analytically ! ! D117 D(12,14,123,124) -32.9401 calculate D2E/DX2 analytically ! ! D118 D(12,14,123,125) 137.7392 calculate D2E/DX2 analytically ! ! D119 D(13,14,123,124) 168.0437 calculate D2E/DX2 analytically ! ! D120 D(13,14,123,125) -21.2771 calculate D2E/DX2 analytically ! ! D121 D(18,15,16,1) 22.1877 calculate D2E/DX2 analytically ! ! D122 D(18,15,16,13) -138.9465 calculate D2E/DX2 analytically ! ! D123 D(35,15,16,1) -176.7975 calculate D2E/DX2 analytically ! ! D124 D(35,15,16,13) 22.0683 calculate D2E/DX2 analytically ! ! D125 D(16,15,18,2) -0.0083 calculate D2E/DX2 analytically ! ! D126 D(16,15,18,17) 161.2326 calculate D2E/DX2 analytically ! ! D127 D(35,15,18,2) -161.2291 calculate D2E/DX2 analytically ! ! D128 D(35,15,18,17) 0.0118 calculate D2E/DX2 analytically ! ! D129 D(16,15,35,32) -22.1094 calculate D2E/DX2 analytically ! ! D130 D(16,15,35,34) 179.2942 calculate D2E/DX2 analytically ! ! D131 D(18,15,35,32) 138.8272 calculate D2E/DX2 analytically ! ! D132 D(18,15,35,34) -19.7692 calculate D2E/DX2 analytically ! ! D133 D(20,17,18,2) 22.1818 calculate D2E/DX2 analytically ! ! D134 D(20,17,18,15) -138.7749 calculate D2E/DX2 analytically ! ! D135 D(37,17,18,2) -179.2901 calculate D2E/DX2 analytically ! ! D136 D(37,17,18,15) 19.7532 calculate D2E/DX2 analytically ! ! D137 D(18,17,20,4) 0.0094 calculate D2E/DX2 analytically ! ! D138 D(18,17,20,19) 158.6744 calculate D2E/DX2 analytically ! ! D139 D(37,17,20,4) -158.6839 calculate D2E/DX2 analytically ! ! D140 D(37,17,20,19) -0.0188 calculate D2E/DX2 analytically ! ! D141 D(18,17,37,34) -19.7206 calculate D2E/DX2 analytically ! ! D142 D(18,17,37,36) -178.5101 calculate D2E/DX2 analytically ! ! D143 D(20,17,37,34) 138.7051 calculate D2E/DX2 analytically ! ! D144 D(20,17,37,36) -20.0845 calculate D2E/DX2 analytically ! ! D145 D(22,19,20,4) 19.7284 calculate D2E/DX2 analytically ! ! D146 D(22,19,20,17) -138.6688 calculate D2E/DX2 analytically ! ! D147 D(39,19,20,4) 178.5193 calculate D2E/DX2 analytically ! ! D148 D(39,19,20,17) 20.1221 calculate D2E/DX2 analytically ! ! D149 D(20,19,22,6) 0.037 calculate D2E/DX2 analytically ! ! D150 D(20,19,22,21) 158.9623 calculate D2E/DX2 analytically ! ! D151 D(39,19,22,6) -158.9604 calculate D2E/DX2 analytically ! ! D152 D(39,19,22,21) -0.0351 calculate D2E/DX2 analytically ! ! D153 D(20,19,39,36) -20.1272 calculate D2E/DX2 analytically ! ! D154 D(20,19,39,38) 179.6297 calculate D2E/DX2 analytically ! ! D155 D(22,19,39,36) 138.707 calculate D2E/DX2 analytically ! ! D156 D(22,19,39,38) -21.5361 calculate D2E/DX2 analytically ! ! D157 D(24,21,22,6) 19.9984 calculate D2E/DX2 analytically ! ! D158 D(24,21,22,19) -138.7575 calculate D2E/DX2 analytically ! ! D159 D(41,21,22,6) -179.6319 calculate D2E/DX2 analytically ! ! D160 D(41,21,22,19) 21.6123 calculate D2E/DX2 analytically ! ! D161 D(22,21,24,8) 0.0109 calculate D2E/DX2 analytically ! ! D162 D(22,21,24,23) 160.5115 calculate D2E/DX2 analytically ! ! D163 D(41,21,24,8) -160.5115 calculate D2E/DX2 analytically ! ! D164 D(41,21,24,23) -0.0109 calculate D2E/DX2 analytically ! ! D165 D(22,21,41,38) -21.6123 calculate D2E/DX2 analytically ! ! D166 D(22,21,41,40) 179.6319 calculate D2E/DX2 analytically ! ! D167 D(24,21,41,38) 138.7575 calculate D2E/DX2 analytically ! ! D168 D(24,21,41,40) -19.9984 calculate D2E/DX2 analytically ! ! D169 D(26,23,24,8) 21.4512 calculate D2E/DX2 analytically ! ! D170 D(26,23,24,21) -138.8939 calculate D2E/DX2 analytically ! ! D171 D(43,23,24,8) -179.6282 calculate D2E/DX2 analytically ! ! D172 D(43,23,24,21) 20.0267 calculate D2E/DX2 analytically ! ! D173 D(24,23,26,10) 0.0272 calculate D2E/DX2 analytically ! ! D174 D(24,23,26,25) 159.0606 calculate D2E/DX2 analytically ! ! D175 D(43,23,26,10) -159.0581 calculate D2E/DX2 analytically ! ! D176 D(43,23,26,25) -0.0246 calculate D2E/DX2 analytically ! ! D177 D(24,23,43,40) -20.0254 calculate D2E/DX2 analytically ! ! D178 D(24,23,43,42) -178.532 calculate D2E/DX2 analytically ! ! D179 D(26,23,43,40) 138.8524 calculate D2E/DX2 analytically ! ! D180 D(26,23,43,42) -19.6542 calculate D2E/DX2 analytically ! ! D181 D(92,25,26,10) 20.0534 calculate D2E/DX2 analytically ! ! D182 D(92,25,26,23) -138.7727 calculate D2E/DX2 analytically ! ! D183 D(97,25,26,10) 178.5307 calculate D2E/DX2 analytically ! ! D184 D(97,25,26,23) 19.7045 calculate D2E/DX2 analytically ! ! D185 D(26,25,92,82) -0.0006 calculate D2E/DX2 analytically ! ! D186 D(26,25,92,91) 158.7248 calculate D2E/DX2 analytically ! ! D187 D(97,25,92,82) -158.7426 calculate D2E/DX2 analytically ! ! D188 D(97,25,92,91) -0.0172 calculate D2E/DX2 analytically ! ! D189 D(26,25,97,42) -19.7466 calculate D2E/DX2 analytically ! ! D190 D(26,25,97,96) 179.2997 calculate D2E/DX2 analytically ! ! D191 D(92,25,97,42) 138.8306 calculate D2E/DX2 analytically ! ! D192 D(92,25,97,96) -22.1231 calculate D2E/DX2 analytically ! ! D193 D(48,27,29,28) 0.0055 calculate D2E/DX2 analytically ! ! D194 D(48,27,29,119) -158.6275 calculate D2E/DX2 analytically ! ! D195 D(117,27,29,28) 158.6722 calculate D2E/DX2 analytically ! ! D196 D(117,27,29,119) 0.0392 calculate D2E/DX2 analytically ! ! D197 D(29,27,48,45) 138.7506 calculate D2E/DX2 analytically ! ! D198 D(29,27,48,47) -22.1372 calculate D2E/DX2 analytically ! ! D199 D(117,27,48,45) -21.0942 calculate D2E/DX2 analytically ! ! D200 D(117,27,48,47) 178.0179 calculate D2E/DX2 analytically ! ! D201 D(29,27,117,115) -137.5629 calculate D2E/DX2 analytically ! ! D202 D(29,27,117,118) 33.0459 calculate D2E/DX2 analytically ! ! D203 D(48,27,117,115) 21.3868 calculate D2E/DX2 analytically ! ! D204 D(48,27,117,118) -168.0044 calculate D2E/DX2 analytically ! ! D205 D(31,28,29,27) -138.7124 calculate D2E/DX2 analytically ! ! D206 D(31,28,29,119) 21.0974 calculate D2E/DX2 analytically ! ! D207 D(50,28,29,27) 22.1388 calculate D2E/DX2 analytically ! ! D208 D(50,28,29,119) -178.0515 calculate D2E/DX2 analytically ! ! D209 D(29,28,31,12) 0.0093 calculate D2E/DX2 analytically ! ! D210 D(29,28,31,30) 161.1486 calculate D2E/DX2 analytically ! ! D211 D(50,28,31,12) -161.1691 calculate D2E/DX2 analytically ! ! D212 D(50,28,31,30) -0.0298 calculate D2E/DX2 analytically ! ! D213 D(29,28,50,47) -22.2497 calculate D2E/DX2 analytically ! ! D214 D(29,28,50,49) 176.8036 calculate D2E/DX2 analytically ! ! D215 D(31,28,50,47) 138.8395 calculate D2E/DX2 analytically ! ! D216 D(31,28,50,49) -22.1073 calculate D2E/DX2 analytically ! ! D217 D(27,29,119,120) -33.1133 calculate D2E/DX2 analytically ! ! D218 D(27,29,119,121) 137.5625 calculate D2E/DX2 analytically ! ! D219 D(28,29,119,120) 167.9672 calculate D2E/DX2 analytically ! ! D220 D(28,29,119,121) -21.3569 calculate D2E/DX2 analytically ! ! D221 D(33,30,31,12) 22.1434 calculate D2E/DX2 analytically ! ! D222 D(33,30,31,28) -138.9023 calculate D2E/DX2 analytically ! ! D223 D(52,30,31,12) -176.7826 calculate D2E/DX2 analytically ! ! D224 D(52,30,31,28) 22.1718 calculate D2E/DX2 analytically ! ! D225 D(31,30,33,13) 0.0024 calculate D2E/DX2 analytically ! ! D226 D(31,30,33,32) 161.2584 calculate D2E/DX2 analytically ! ! D227 D(52,30,33,13) -161.2735 calculate D2E/DX2 analytically ! ! D228 D(52,30,33,32) -0.0175 calculate D2E/DX2 analytically ! ! D229 D(31,30,52,49) -22.2069 calculate D2E/DX2 analytically ! ! D230 D(31,30,52,51) 179.3056 calculate D2E/DX2 analytically ! ! D231 D(33,30,52,49) 138.7881 calculate D2E/DX2 analytically ! ! D232 D(33,30,52,51) -19.6994 calculate D2E/DX2 analytically ! ! D233 D(35,32,33,13) 22.06 calculate D2E/DX2 analytically ! ! D234 D(35,32,33,30) -138.9111 calculate D2E/DX2 analytically ! ! D235 D(53,32,33,13) -179.2929 calculate D2E/DX2 analytically ! ! D236 D(53,32,33,30) 19.736 calculate D2E/DX2 analytically ! ! D237 D(33,32,35,15) 0.028 calculate D2E/DX2 analytically ! ! D238 D(33,32,35,34) 158.7875 calculate D2E/DX2 analytically ! ! D239 D(53,32,35,15) -158.7836 calculate D2E/DX2 analytically ! ! D240 D(53,32,35,34) -0.0241 calculate D2E/DX2 analytically ! ! D241 D(33,32,53,51) -19.694 calculate D2E/DX2 analytically ! ! D242 D(33,32,53,149) 175.7786 calculate D2E/DX2 analytically ! ! D243 D(35,32,53,51) 138.853 calculate D2E/DX2 analytically ! ! D244 D(35,32,53,149) -25.6744 calculate D2E/DX2 analytically ! ! D245 D(37,34,35,15) 19.7217 calculate D2E/DX2 analytically ! ! D246 D(37,34,35,32) -138.7721 calculate D2E/DX2 analytically ! ! D247 D(150,34,35,15) -170.0383 calculate D2E/DX2 analytically ! ! D248 D(150,34,35,32) 31.4679 calculate D2E/DX2 analytically ! ! D249 D(35,34,37,17) 0.0047 calculate D2E/DX2 analytically ! ! D250 D(35,34,37,36) 159.0026 calculate D2E/DX2 analytically ! ! D251 D(150,34,37,17) -169.4226 calculate D2E/DX2 analytically ! ! D252 D(150,34,37,36) -10.4247 calculate D2E/DX2 analytically ! ! D253 D(35,34,150,54) -170.0548 calculate D2E/DX2 analytically ! ! D254 D(35,34,150,149) -36.8367 calculate D2E/DX2 analytically ! ! D255 D(35,34,150,151) 67.449 calculate D2E/DX2 analytically ! ! D256 D(35,34,150,152) 31.8511 calculate D2E/DX2 analytically ! ! D257 D(37,34,150,54) -0.4084 calculate D2E/DX2 analytically ! ! D258 D(37,34,150,149) 132.8097 calculate D2E/DX2 analytically ! ! D259 D(37,34,150,151) -122.9046 calculate D2E/DX2 analytically ! ! D260 D(37,34,150,152) -158.5025 calculate D2E/DX2 analytically ! ! D261 D(39,36,37,17) 20.0889 calculate D2E/DX2 analytically ! ! D262 D(39,36,37,34) -138.7434 calculate D2E/DX2 analytically ! ! D263 D(56,36,37,17) -179.6281 calculate D2E/DX2 analytically ! ! D264 D(56,36,37,34) 21.5396 calculate D2E/DX2 analytically ! ! D265 D(37,36,39,19) 0.0196 calculate D2E/DX2 analytically ! ! D266 D(37,36,39,38) 160.4181 calculate D2E/DX2 analytically ! ! D267 D(56,36,39,19) -160.4181 calculate D2E/DX2 analytically ! ! D268 D(56,36,39,38) -0.0196 calculate D2E/DX2 analytically ! ! D269 D(37,36,56,54) -21.5396 calculate D2E/DX2 analytically ! ! D270 D(37,36,56,55) 179.6281 calculate D2E/DX2 analytically ! ! D271 D(39,36,56,54) 138.7434 calculate D2E/DX2 analytically ! ! D272 D(39,36,56,55) -20.0889 calculate D2E/DX2 analytically ! ! D273 D(41,38,39,19) 21.5361 calculate D2E/DX2 analytically ! ! D274 D(41,38,39,36) -138.707 calculate D2E/DX2 analytically ! ! D275 D(58,38,39,19) -179.6297 calculate D2E/DX2 analytically ! ! D276 D(58,38,39,36) 20.1272 calculate D2E/DX2 analytically ! ! D277 D(39,38,41,21) 0.0351 calculate D2E/DX2 analytically ! ! D278 D(39,38,41,40) 158.9604 calculate D2E/DX2 analytically ! ! D279 D(58,38,41,21) -158.9623 calculate D2E/DX2 analytically ! ! D280 D(58,38,41,40) -0.037 calculate D2E/DX2 analytically ! ! D281 D(39,38,58,55) -20.1221 calculate D2E/DX2 analytically ! ! D282 D(39,38,58,57) -178.5193 calculate D2E/DX2 analytically ! ! D283 D(41,38,58,55) 138.6688 calculate D2E/DX2 analytically ! ! D284 D(41,38,58,57) -19.7284 calculate D2E/DX2 analytically ! ! D285 D(43,40,41,21) 19.9907 calculate D2E/DX2 analytically ! ! D286 D(43,40,41,38) -138.7221 calculate D2E/DX2 analytically ! ! D287 D(60,40,41,21) 178.5187 calculate D2E/DX2 analytically ! ! D288 D(60,40,41,38) 19.8059 calculate D2E/DX2 analytically ! ! D289 D(41,40,43,23) 0.0171 calculate D2E/DX2 analytically ! ! D290 D(41,40,43,42) 158.7894 calculate D2E/DX2 analytically ! ! D291 D(60,40,43,23) -158.7746 calculate D2E/DX2 analytically ! ! D292 D(60,40,43,42) -0.0023 calculate D2E/DX2 analytically ! ! D293 D(41,40,60,57) -19.8451 calculate D2E/DX2 analytically ! ! D294 D(41,40,60,59) 179.2921 calculate D2E/DX2 analytically ! ! D295 D(43,40,60,57) 138.7846 calculate D2E/DX2 analytically ! ! D296 D(43,40,60,59) -22.0782 calculate D2E/DX2 analytically ! ! D297 D(61,42,43,23) -179.2993 calculate D2E/DX2 analytically ! ! D298 D(61,42,43,40) 22.0937 calculate D2E/DX2 analytically ! ! D299 D(97,42,43,23) 19.6916 calculate D2E/DX2 analytically ! ! D300 D(97,42,43,40) -138.9155 calculate D2E/DX2 analytically ! ! D301 D(43,42,61,59) -22.0663 calculate D2E/DX2 analytically ! ! D302 D(43,42,61,103) 176.7906 calculate D2E/DX2 analytically ! ! D303 D(97,42,61,59) 139.0208 calculate D2E/DX2 analytically ! ! D304 D(97,42,61,103) -22.1223 calculate D2E/DX2 analytically ! ! D305 D(43,42,97,25) 0.028 calculate D2E/DX2 analytically ! ! D306 D(43,42,97,96) 161.2653 calculate D2E/DX2 analytically ! ! D307 D(61,42,97,25) -161.2632 calculate D2E/DX2 analytically ! ! D308 D(61,42,97,96) -0.0259 calculate D2E/DX2 analytically ! ! D309 D(66,44,46,45) -0.0139 calculate D2E/DX2 analytically ! ! D310 D(66,44,46,115) -158.7379 calculate D2E/DX2 analytically ! ! D311 D(113,44,46,45) 158.7544 calculate D2E/DX2 analytically ! ! D312 D(113,44,46,115) 0.0304 calculate D2E/DX2 analytically ! ! D313 D(46,44,66,63) 138.878 calculate D2E/DX2 analytically ! ! D314 D(46,44,66,65) -22.0293 calculate D2E/DX2 analytically ! ! D315 D(113,44,66,63) -21.0617 calculate D2E/DX2 analytically ! ! D316 D(113,44,66,65) 178.031 calculate D2E/DX2 analytically ! ! D317 D(46,44,113,109) -137.7025 calculate D2E/DX2 analytically ! ! D318 D(46,44,113,114) 32.9625 calculate D2E/DX2 analytically ! ! D319 D(66,44,113,109) 21.3479 calculate D2E/DX2 analytically ! ! D320 D(66,44,113,114) -167.9871 calculate D2E/DX2 analytically ! ! D321 D(48,45,46,44) -138.8035 calculate D2E/DX2 analytically ! ! D322 D(48,45,46,115) 21.0963 calculate D2E/DX2 analytically ! ! D323 D(68,45,46,44) 22.0646 calculate D2E/DX2 analytically ! ! D324 D(68,45,46,115) -178.0356 calculate D2E/DX2 analytically ! ! D325 D(46,45,48,27) -0.0139 calculate D2E/DX2 analytically ! ! D326 D(46,45,48,47) 161.201 calculate D2E/DX2 analytically ! ! D327 D(68,45,48,27) -161.2112 calculate D2E/DX2 analytically ! ! D328 D(68,45,48,47) 0.0036 calculate D2E/DX2 analytically ! ! D329 D(46,45,68,65) -22.1675 calculate D2E/DX2 analytically ! ! D330 D(46,45,68,67) 176.7985 calculate D2E/DX2 analytically ! ! D331 D(48,45,68,65) 138.9371 calculate D2E/DX2 analytically ! ! D332 D(48,45,68,67) -22.0968 calculate D2E/DX2 analytically ! ! D333 D(44,46,115,116) -33.0045 calculate D2E/DX2 analytically ! ! D334 D(44,46,115,117) 137.6703 calculate D2E/DX2 analytically ! ! D335 D(45,46,115,116) 167.9851 calculate D2E/DX2 analytically ! ! D336 D(45,46,115,117) -21.3401 calculate D2E/DX2 analytically ! ! D337 D(50,47,48,27) 22.2231 calculate D2E/DX2 analytically ! ! D338 D(50,47,48,45) -138.9004 calculate D2E/DX2 analytically ! ! D339 D(70,47,48,27) -176.7757 calculate D2E/DX2 analytically ! ! D340 D(70,47,48,45) 22.1008 calculate D2E/DX2 analytically ! ! D341 D(48,47,50,28) 0.0214 calculate D2E/DX2 analytically ! ! D342 D(48,47,50,49) 161.1741 calculate D2E/DX2 analytically ! ! D343 D(70,47,50,28) -161.1843 calculate D2E/DX2 analytically ! ! D344 D(70,47,50,49) -0.0315 calculate D2E/DX2 analytically ! ! D345 D(48,47,70,67) -22.1462 calculate D2E/DX2 analytically ! ! D346 D(48,47,70,69) 179.2916 calculate D2E/DX2 analytically ! ! D347 D(50,47,70,67) 138.7757 calculate D2E/DX2 analytically ! ! D348 D(50,47,70,69) -19.7866 calculate D2E/DX2 analytically ! ! D349 D(52,49,50,28) 22.1443 calculate D2E/DX2 analytically ! ! D350 D(52,49,50,47) -138.7223 calculate D2E/DX2 analytically ! ! D351 D(72,49,50,28) -179.2929 calculate D2E/DX2 analytically ! ! D352 D(72,49,50,47) 19.8406 calculate D2E/DX2 analytically ! ! D353 D(50,49,52,30) 0.0295 calculate D2E/DX2 analytically ! ! D354 D(50,49,52,51) 158.6855 calculate D2E/DX2 analytically ! ! D355 D(72,49,52,30) -158.695 calculate D2E/DX2 analytically ! ! D356 D(72,49,52,51) -0.039 calculate D2E/DX2 analytically ! ! D357 D(50,49,72,69) -19.7909 calculate D2E/DX2 analytically ! ! D358 D(50,49,72,71) -178.5192 calculate D2E/DX2 analytically ! ! D359 D(52,49,72,69) 138.6701 calculate D2E/DX2 analytically ! ! D360 D(52,49,72,71) -20.0582 calculate D2E/DX2 analytically ! ! D361 D(53,51,52,30) 19.6623 calculate D2E/DX2 analytically ! ! D362 D(53,51,52,49) -138.7237 calculate D2E/DX2 analytically ! ! D363 D(74,51,52,30) 178.5241 calculate D2E/DX2 analytically ! ! D364 D(74,51,52,49) 20.1382 calculate D2E/DX2 analytically ! ! D365 D(52,51,53,32) 0.0129 calculate D2E/DX2 analytically ! ! D366 D(52,51,53,149) 164.053 calculate D2E/DX2 analytically ! ! D367 D(74,51,53,32) -159.055 calculate D2E/DX2 analytically ! ! D368 D(74,51,53,149) 4.9852 calculate D2E/DX2 analytically ! ! D369 D(52,51,74,71) -20.1402 calculate D2E/DX2 analytically ! ! D370 D(52,51,74,73) 179.625 calculate D2E/DX2 analytically ! ! D371 D(53,51,74,71) 138.7645 calculate D2E/DX2 analytically ! ! D372 D(53,51,74,73) -21.4703 calculate D2E/DX2 analytically ! ! D373 D(32,53,149,76) 174.8866 calculate D2E/DX2 analytically ! ! D374 D(32,53,149,150) 19.2491 calculate D2E/DX2 analytically ! ! D375 D(32,53,149,152) -51.3292 calculate D2E/DX2 analytically ! ! D376 D(51,53,149,76) 10.7743 calculate D2E/DX2 analytically ! ! D377 D(51,53,149,150) -144.8632 calculate D2E/DX2 analytically ! ! D378 D(51,53,149,152) 144.5585 calculate D2E/DX2 analytically ! ! D379 D(78,54,56,36) -159.0026 calculate D2E/DX2 analytically ! ! D380 D(78,54,56,55) -0.0047 calculate D2E/DX2 analytically ! ! D381 D(150,54,56,36) 10.4302 calculate D2E/DX2 analytically ! ! D382 D(150,54,56,55) 169.4281 calculate D2E/DX2 analytically ! ! D383 D(56,54,78,75) 138.7721 calculate D2E/DX2 analytically ! ! D384 D(56,54,78,77) -19.7217 calculate D2E/DX2 analytically ! ! D385 D(150,54,78,75) -31.3427 calculate D2E/DX2 analytically ! ! D386 D(150,54,78,77) 170.1636 calculate D2E/DX2 analytically ! ! D387 D(56,54,150,34) 0.4053 calculate D2E/DX2 analytically ! ! D388 D(56,54,150,149) -133.4259 calculate D2E/DX2 analytically ! ! D389 D(56,54,150,151) 120.1252 calculate D2E/DX2 analytically ! ! D390 D(56,54,150,152) 158.1816 calculate D2E/DX2 analytically ! ! D391 D(78,54,150,34) 169.9985 calculate D2E/DX2 analytically ! ! D392 D(78,54,150,149) 36.1673 calculate D2E/DX2 analytically ! ! D393 D(78,54,150,151) -70.2816 calculate D2E/DX2 analytically ! ! D394 D(78,54,150,152) -32.2252 calculate D2E/DX2 analytically ! ! D395 D(58,55,56,36) 20.0845 calculate D2E/DX2 analytically ! ! D396 D(58,55,56,54) -138.7051 calculate D2E/DX2 analytically ! ! D397 D(80,55,56,36) 178.5101 calculate D2E/DX2 analytically ! ! D398 D(80,55,56,54) 19.7206 calculate D2E/DX2 analytically ! ! D399 D(56,55,58,38) 0.0188 calculate D2E/DX2 analytically ! ! D400 D(56,55,58,57) 158.6839 calculate D2E/DX2 analytically ! ! D401 D(80,55,58,38) -158.6744 calculate D2E/DX2 analytically ! ! D402 D(80,55,58,57) -0.0094 calculate D2E/DX2 analytically ! ! D403 D(56,55,80,77) -19.7532 calculate D2E/DX2 analytically ! ! D404 D(56,55,80,79) 179.2901 calculate D2E/DX2 analytically ! ! D405 D(58,55,80,77) 138.7749 calculate D2E/DX2 analytically ! ! D406 D(58,55,80,79) -22.1818 calculate D2E/DX2 analytically ! ! D407 D(60,57,58,38) 19.7693 calculate D2E/DX2 analytically ! ! D408 D(60,57,58,55) -138.7307 calculate D2E/DX2 analytically ! ! D409 D(81,57,58,38) -179.3011 calculate D2E/DX2 analytically ! ! D410 D(81,57,58,55) 22.1989 calculate D2E/DX2 analytically ! ! D411 D(58,57,60,40) 0.0346 calculate D2E/DX2 analytically ! ! D412 D(58,57,60,59) 161.1849 calculate D2E/DX2 analytically ! ! D413 D(81,57,60,40) -161.1778 calculate D2E/DX2 analytically ! ! D414 D(81,57,60,59) -0.0275 calculate D2E/DX2 analytically ! ! D415 D(58,57,81,79) -22.1632 calculate D2E/DX2 analytically ! ! D416 D(58,57,81,101) 176.7969 calculate D2E/DX2 analytically ! ! D417 D(60,57,81,79) 138.8457 calculate D2E/DX2 analytically ! ! D418 D(60,57,81,101) -22.1942 calculate D2E/DX2 analytically ! ! D419 D(61,59,60,40) 22.0335 calculate D2E/DX2 analytically ! ! D420 D(61,59,60,57) -138.9088 calculate D2E/DX2 analytically ! ! D421 D(102,59,60,40) -176.8205 calculate D2E/DX2 analytically ! ! D422 D(102,59,60,57) 22.2372 calculate D2E/DX2 analytically ! ! D423 D(60,59,61,42) 0.0191 calculate D2E/DX2 analytically ! ! D424 D(60,59,61,103) 161.2552 calculate D2E/DX2 analytically ! ! D425 D(102,59,61,42) -161.2189 calculate D2E/DX2 analytically ! ! D426 D(102,59,61,103) 0.0172 calculate D2E/DX2 analytically ! ! D427 D(60,59,102,101) -22.1267 calculate D2E/DX2 analytically ! ! D428 D(60,59,102,141) 178.0128 calculate D2E/DX2 analytically ! ! D429 D(61,59,102,101) 138.7854 calculate D2E/DX2 analytically ! ! D430 D(61,59,102,141) -21.0751 calculate D2E/DX2 analytically ! ! D431 D(42,61,103,104) 22.0293 calculate D2E/DX2 analytically ! ! D432 D(42,61,103,143) -178.031 calculate D2E/DX2 analytically ! ! D433 D(59,61,103,104) -138.878 calculate D2E/DX2 analytically ! ! D434 D(59,61,103,143) 21.0617 calculate D2E/DX2 analytically ! ! D435 D(5,62,64,63) -0.0009 calculate D2E/DX2 analytically ! ! D436 D(5,62,64,109) -158.6853 calculate D2E/DX2 analytically ! ! D437 D(111,62,64,63) 158.6944 calculate D2E/DX2 analytically ! ! D438 D(111,62,64,109) 0.0099 calculate D2E/DX2 analytically ! ! D439 D(5,62,111,112) -167.8921 calculate D2E/DX2 analytically ! ! D440 D(5,62,111,127) 21.4467 calculate D2E/DX2 analytically ! ! D441 D(64,62,111,112) 33.1264 calculate D2E/DX2 analytically ! ! D442 D(64,62,111,127) -137.5348 calculate D2E/DX2 analytically ! ! D443 D(7,63,64,62) 22.1267 calculate D2E/DX2 analytically ! ! D444 D(7,63,64,109) -178.0128 calculate D2E/DX2 analytically ! ! D445 D(66,63,64,62) -138.7854 calculate D2E/DX2 analytically ! ! D446 D(66,63,64,109) 21.0751 calculate D2E/DX2 analytically ! ! D447 D(7,63,66,44) -161.2552 calculate D2E/DX2 analytically ! ! D448 D(7,63,66,65) -0.0191 calculate D2E/DX2 analytically ! ! D449 D(64,63,66,44) -0.0172 calculate D2E/DX2 analytically ! ! D450 D(64,63,66,65) 161.2189 calculate D2E/DX2 analytically ! ! D451 D(62,64,109,110) -33.0059 calculate D2E/DX2 analytically ! ! D452 D(62,64,109,113) 137.6433 calculate D2E/DX2 analytically ! ! D453 D(63,64,109,110) 168.0261 calculate D2E/DX2 analytically ! ! D454 D(63,64,109,113) -21.3247 calculate D2E/DX2 analytically ! ! D455 D(9,65,66,44) -176.7906 calculate D2E/DX2 analytically ! ! D456 D(9,65,66,63) 22.0663 calculate D2E/DX2 analytically ! ! D457 D(68,65,66,44) 22.1223 calculate D2E/DX2 analytically ! ! D458 D(68,65,66,63) -139.0208 calculate D2E/DX2 analytically ! ! D459 D(9,65,68,45) -161.2653 calculate D2E/DX2 analytically ! ! D460 D(9,65,68,67) -0.028 calculate D2E/DX2 analytically ! ! D461 D(66,65,68,45) 0.0259 calculate D2E/DX2 analytically ! ! D462 D(66,65,68,67) 161.2632 calculate D2E/DX2 analytically ! ! D463 D(11,67,68,45) -179.2997 calculate D2E/DX2 analytically ! ! D464 D(11,67,68,65) 19.7466 calculate D2E/DX2 analytically ! ! D465 D(70,67,68,45) 22.1231 calculate D2E/DX2 analytically ! ! D466 D(70,67,68,65) -138.8306 calculate D2E/DX2 analytically ! ! D467 D(11,67,70,47) -158.7248 calculate D2E/DX2 analytically ! ! D468 D(11,67,70,69) 0.0006 calculate D2E/DX2 analytically ! ! D469 D(68,67,70,47) 0.0172 calculate D2E/DX2 analytically ! ! D470 D(68,67,70,69) 158.7426 calculate D2E/DX2 analytically ! ! D471 D(72,69,70,47) 19.7554 calculate D2E/DX2 analytically ! ! D472 D(72,69,70,67) -138.7035 calculate D2E/DX2 analytically ! ! D473 D(83,69,70,47) 178.5099 calculate D2E/DX2 analytically ! ! D474 D(83,69,70,67) 20.0509 calculate D2E/DX2 analytically ! ! D475 D(70,69,72,49) 0.0134 calculate D2E/DX2 analytically ! ! D476 D(70,69,72,71) 158.9515 calculate D2E/DX2 analytically ! ! D477 D(83,69,72,49) -158.951 calculate D2E/DX2 analytically ! ! D478 D(83,69,72,71) -0.0129 calculate D2E/DX2 analytically ! ! D479 D(70,69,83,10) -20.0547 calculate D2E/DX2 analytically ! ! D480 D(70,69,83,82) 179.6288 calculate D2E/DX2 analytically ! ! D481 D(72,69,83,10) 138.7433 calculate D2E/DX2 analytically ! ! D482 D(72,69,83,82) -21.5732 calculate D2E/DX2 analytically ! ! D483 D(74,71,72,49) 20.0658 calculate D2E/DX2 analytically ! ! D484 D(74,71,72,69) -138.7061 calculate D2E/DX2 analytically ! ! D485 D(85,71,72,49) -179.6299 calculate D2E/DX2 analytically ! ! D486 D(85,71,72,69) 21.5981 calculate D2E/DX2 analytically ! ! D487 D(72,71,74,51) 0.0328 calculate D2E/DX2 analytically ! ! D488 D(72,71,74,73) 160.4249 calculate D2E/DX2 analytically ! ! D489 D(85,71,74,51) -160.4248 calculate D2E/DX2 analytically ! ! D490 D(85,71,74,73) -0.0328 calculate D2E/DX2 analytically ! ! D491 D(72,71,85,82) -21.5981 calculate D2E/DX2 analytically ! ! D492 D(72,71,85,84) 179.6298 calculate D2E/DX2 analytically ! ! D493 D(74,71,85,82) 138.7062 calculate D2E/DX2 analytically ! ! D494 D(74,71,85,84) -20.0659 calculate D2E/DX2 analytically ! ! D495 D(76,73,74,51) 21.4703 calculate D2E/DX2 analytically ! ! D496 D(76,73,74,71) -138.7645 calculate D2E/DX2 analytically ! ! D497 D(87,73,74,51) -179.625 calculate D2E/DX2 analytically ! ! D498 D(87,73,74,71) 20.1402 calculate D2E/DX2 analytically ! ! D499 D(74,73,76,75) 159.055 calculate D2E/DX2 analytically ! ! D500 D(74,73,76,149) -5.019 calculate D2E/DX2 analytically ! ! D501 D(87,73,76,75) -0.0129 calculate D2E/DX2 analytically ! ! D502 D(87,73,76,149) -164.0869 calculate D2E/DX2 analytically ! ! D503 D(74,73,87,84) -20.1382 calculate D2E/DX2 analytically ! ! D504 D(74,73,87,86) -178.5241 calculate D2E/DX2 analytically ! ! D505 D(76,73,87,84) 138.7237 calculate D2E/DX2 analytically ! ! D506 D(76,73,87,86) -19.6623 calculate D2E/DX2 analytically ! ! D507 D(78,75,76,73) -138.853 calculate D2E/DX2 analytically ! ! D508 D(78,75,76,149) 25.6587 calculate D2E/DX2 analytically ! ! D509 D(89,75,76,73) 19.694 calculate D2E/DX2 analytically ! ! D510 D(89,75,76,149) -175.7943 calculate D2E/DX2 analytically ! ! D511 D(76,75,78,54) 0.0241 calculate D2E/DX2 analytically ! ! D512 D(76,75,78,77) 158.7836 calculate D2E/DX2 analytically ! ! D513 D(89,75,78,54) -158.7875 calculate D2E/DX2 analytically ! ! D514 D(89,75,78,77) -0.028 calculate D2E/DX2 analytically ! ! D515 D(76,75,89,86) -19.736 calculate D2E/DX2 analytically ! ! D516 D(76,75,89,88) 179.2929 calculate D2E/DX2 analytically ! ! D517 D(78,75,89,86) 138.9111 calculate D2E/DX2 analytically ! ! D518 D(78,75,89,88) -22.06 calculate D2E/DX2 analytically ! ! D519 D(73,76,149,53) -10.7568 calculate D2E/DX2 analytically ! ! D520 D(73,76,149,150) 144.6946 calculate D2E/DX2 analytically ! ! D521 D(73,76,149,152) -143.4139 calculate D2E/DX2 analytically ! ! D522 D(75,76,149,53) -174.8792 calculate D2E/DX2 analytically ! ! D523 D(75,76,149,150) -19.4278 calculate D2E/DX2 analytically ! ! D524 D(75,76,149,152) 52.4637 calculate D2E/DX2 analytically ! ! D525 D(80,77,78,54) 19.7692 calculate D2E/DX2 analytically ! ! D526 D(80,77,78,75) -138.8272 calculate D2E/DX2 analytically ! ! D527 D(90,77,78,54) -179.2942 calculate D2E/DX2 analytically ! ! D528 D(90,77,78,75) 22.1094 calculate D2E/DX2 analytically ! ! D529 D(78,77,80,55) -0.0118 calculate D2E/DX2 analytically ! ! D530 D(78,77,80,79) 161.2291 calculate D2E/DX2 analytically ! ! D531 D(90,77,80,55) -161.2326 calculate D2E/DX2 analytically ! ! D532 D(90,77,80,79) 0.0083 calculate D2E/DX2 analytically ! ! D533 D(78,77,90,88) -22.0683 calculate D2E/DX2 analytically ! ! D534 D(78,77,90,99) 176.7975 calculate D2E/DX2 analytically ! ! D535 D(80,77,90,88) 138.9465 calculate D2E/DX2 analytically ! ! D536 D(80,77,90,99) -22.1877 calculate D2E/DX2 analytically ! ! D537 D(81,79,80,55) 22.1461 calculate D2E/DX2 analytically ! ! D538 D(81,79,80,77) -138.8913 calculate D2E/DX2 analytically ! ! D539 D(100,79,80,55) -176.7772 calculate D2E/DX2 analytically ! ! D540 D(100,79,80,77) 22.1854 calculate D2E/DX2 analytically ! ! D541 D(80,79,81,57) 0.0088 calculate D2E/DX2 analytically ! ! D542 D(80,79,81,101) 161.1429 calculate D2E/DX2 analytically ! ! D543 D(100,79,81,57) -161.1605 calculate D2E/DX2 analytically ! ! D544 D(100,79,81,101) -0.0264 calculate D2E/DX2 analytically ! ! D545 D(80,79,100,99) -22.1018 calculate D2E/DX2 analytically ! ! D546 D(80,79,100,133) 178.0242 calculate D2E/DX2 analytically ! ! D547 D(81,79,100,99) 138.7371 calculate D2E/DX2 analytically ! ! D548 D(81,79,100,133) -21.1369 calculate D2E/DX2 analytically ! ! D549 D(57,81,101,102) 22.1086 calculate D2E/DX2 analytically ! ! D550 D(57,81,101,137) -178.0146 calculate D2E/DX2 analytically ! ! D551 D(79,81,101,102) -138.6948 calculate D2E/DX2 analytically ! ! D552 D(79,81,101,137) 21.182 calculate D2E/DX2 analytically ! ! D553 D(85,82,83,10) -138.7433 calculate D2E/DX2 analytically ! ! D554 D(85,82,83,69) 21.5732 calculate D2E/DX2 analytically ! ! D555 D(92,82,83,10) 20.0547 calculate D2E/DX2 analytically ! ! D556 D(92,82,83,69) -179.6288 calculate D2E/DX2 analytically ! ! D557 D(83,82,85,71) 0.0128 calculate D2E/DX2 analytically ! ! D558 D(83,82,85,84) 158.9511 calculate D2E/DX2 analytically ! ! D559 D(92,82,85,71) -158.9516 calculate D2E/DX2 analytically ! ! D560 D(92,82,85,84) -0.0134 calculate D2E/DX2 analytically ! ! D561 D(83,82,92,25) -20.0509 calculate D2E/DX2 analytically ! ! D562 D(83,82,92,91) -178.5099 calculate D2E/DX2 analytically ! ! D563 D(85,82,92,25) 138.7035 calculate D2E/DX2 analytically ! ! D564 D(85,82,92,91) -19.7555 calculate D2E/DX2 analytically ! ! D565 D(87,84,85,71) 20.0583 calculate D2E/DX2 analytically ! ! D566 D(87,84,85,82) -138.6701 calculate D2E/DX2 analytically ! ! D567 D(94,84,85,71) 178.5192 calculate D2E/DX2 analytically ! ! D568 D(94,84,85,82) 19.7908 calculate D2E/DX2 analytically ! ! D569 D(85,84,87,73) 0.039 calculate D2E/DX2 analytically ! ! D570 D(85,84,87,86) 158.695 calculate D2E/DX2 analytically ! ! D571 D(94,84,87,73) -158.6855 calculate D2E/DX2 analytically ! ! D572 D(94,84,87,86) -0.0295 calculate D2E/DX2 analytically ! ! D573 D(85,84,94,91) -19.8405 calculate D2E/DX2 analytically ! ! D574 D(85,84,94,93) 179.2929 calculate D2E/DX2 analytically ! ! D575 D(87,84,94,91) 138.7223 calculate D2E/DX2 analytically ! ! D576 D(87,84,94,93) -22.1443 calculate D2E/DX2 analytically ! ! D577 D(89,86,87,73) 19.6994 calculate D2E/DX2 analytically ! ! D578 D(89,86,87,84) -138.7881 calculate D2E/DX2 analytically ! ! D579 D(95,86,87,73) -179.3056 calculate D2E/DX2 analytically ! ! D580 D(95,86,87,84) 22.2069 calculate D2E/DX2 analytically ! ! D581 D(87,86,89,75) 0.0175 calculate D2E/DX2 analytically ! ! D582 D(87,86,89,88) 161.2735 calculate D2E/DX2 analytically ! ! D583 D(95,86,89,75) -161.2584 calculate D2E/DX2 analytically ! ! D584 D(95,86,89,88) -0.0024 calculate D2E/DX2 analytically ! ! D585 D(87,86,95,93) -22.1718 calculate D2E/DX2 analytically ! ! D586 D(87,86,95,107) 176.7826 calculate D2E/DX2 analytically ! ! D587 D(89,86,95,93) 138.9023 calculate D2E/DX2 analytically ! ! D588 D(89,86,95,107) -22.1434 calculate D2E/DX2 analytically ! ! D589 D(90,88,89,75) 22.0291 calculate D2E/DX2 analytically ! ! D590 D(90,88,89,86) -139.0204 calculate D2E/DX2 analytically ! ! D591 D(108,88,89,75) -176.8041 calculate D2E/DX2 analytically ! ! D592 D(108,88,89,86) 22.1464 calculate D2E/DX2 analytically ! ! D593 D(89,88,90,77) 0.0162 calculate D2E/DX2 analytically ! ! D594 D(89,88,90,99) 161.2422 calculate D2E/DX2 analytically ! ! D595 D(108,88,90,77) -161.2415 calculate D2E/DX2 analytically ! ! D596 D(108,88,90,99) -0.0155 calculate D2E/DX2 analytically ! ! D597 D(89,88,108,107) -22.0467 calculate D2E/DX2 analytically ! ! D598 D(89,88,108,145) 178.05 calculate D2E/DX2 analytically ! ! D599 D(90,88,108,107) 138.8836 calculate D2E/DX2 analytically ! ! D600 D(90,88,108,145) -21.0198 calculate D2E/DX2 analytically ! ! D601 D(77,90,99,100) 22.0751 calculate D2E/DX2 analytically ! ! D602 D(77,90,99,129) -178.0441 calculate D2E/DX2 analytically ! ! D603 D(88,90,99,100) -138.8242 calculate D2E/DX2 analytically ! ! D604 D(88,90,99,129) 21.0566 calculate D2E/DX2 analytically ! ! D605 D(94,91,92,25) -138.7757 calculate D2E/DX2 analytically ! ! D606 D(94,91,92,82) 19.7866 calculate D2E/DX2 analytically ! ! D607 D(98,91,92,25) 22.1462 calculate D2E/DX2 analytically ! ! D608 D(98,91,92,82) -179.2916 calculate D2E/DX2 analytically ! ! D609 D(92,91,94,84) 0.0315 calculate D2E/DX2 analytically ! ! D610 D(92,91,94,93) 161.1843 calculate D2E/DX2 analytically ! ! D611 D(98,91,94,84) -161.1741 calculate D2E/DX2 analytically ! ! D612 D(98,91,94,93) -0.0214 calculate D2E/DX2 analytically ! ! D613 D(92,91,98,96) -22.1008 calculate D2E/DX2 analytically ! ! D614 D(92,91,98,105) 176.7757 calculate D2E/DX2 analytically ! ! D615 D(94,91,98,96) 138.9004 calculate D2E/DX2 analytically ! ! D616 D(94,91,98,105) -22.2231 calculate D2E/DX2 analytically ! ! D617 D(95,93,94,84) 22.1073 calculate D2E/DX2 analytically ! ! D618 D(95,93,94,91) -138.8395 calculate D2E/DX2 analytically ! ! D619 D(106,93,94,84) -176.8036 calculate D2E/DX2 analytically ! ! D620 D(106,93,94,91) 22.2496 calculate D2E/DX2 analytically ! ! D621 D(94,93,95,86) 0.0298 calculate D2E/DX2 analytically ! ! D622 D(94,93,95,107) 161.1691 calculate D2E/DX2 analytically ! ! D623 D(106,93,95,86) -161.1486 calculate D2E/DX2 analytically ! ! D624 D(106,93,95,107) -0.0093 calculate D2E/DX2 analytically ! ! D625 D(94,93,106,105) -22.1387 calculate D2E/DX2 analytically ! ! D626 D(94,93,106,131) 178.0514 calculate D2E/DX2 analytically ! ! D627 D(95,93,106,105) 138.7124 calculate D2E/DX2 analytically ! ! D628 D(95,93,106,131) -21.0975 calculate D2E/DX2 analytically ! ! D629 D(86,95,107,108) 22.0479 calculate D2E/DX2 analytically ! ! D630 D(86,95,107,147) -178.0694 calculate D2E/DX2 analytically ! ! D631 D(93,95,107,108) -138.7605 calculate D2E/DX2 analytically ! ! D632 D(93,95,107,147) 21.1222 calculate D2E/DX2 analytically ! ! D633 D(98,96,97,25) 22.0968 calculate D2E/DX2 analytically ! ! D634 D(98,96,97,42) -138.9371 calculate D2E/DX2 analytically ! ! D635 D(104,96,97,25) -176.7985 calculate D2E/DX2 analytically ! ! D636 D(104,96,97,42) 22.1675 calculate D2E/DX2 analytically ! ! D637 D(97,96,98,91) -0.0036 calculate D2E/DX2 analytically ! ! D638 D(97,96,98,105) 161.2112 calculate D2E/DX2 analytically ! ! D639 D(104,96,98,91) -161.201 calculate D2E/DX2 analytically ! ! D640 D(104,96,98,105) 0.0139 calculate D2E/DX2 analytically ! ! D641 D(97,96,104,103) -22.0646 calculate D2E/DX2 analytically ! ! D642 D(97,96,104,139) 178.0356 calculate D2E/DX2 analytically ! ! D643 D(98,96,104,103) 138.8035 calculate D2E/DX2 analytically ! ! D644 D(98,96,104,139) -21.0963 calculate D2E/DX2 analytically ! ! D645 D(91,98,105,106) 22.1373 calculate D2E/DX2 analytically ! ! D646 D(91,98,105,135) -178.0179 calculate D2E/DX2 analytically ! ! D647 D(96,98,105,106) -138.7506 calculate D2E/DX2 analytically ! ! D648 D(96,98,105,135) 21.0942 calculate D2E/DX2 analytically ! ! D649 D(90,99,100,79) 0.0197 calculate D2E/DX2 analytically ! ! D650 D(90,99,100,133) 158.7155 calculate D2E/DX2 analytically ! ! D651 D(129,99,100,79) -158.6871 calculate D2E/DX2 analytically ! ! D652 D(129,99,100,133) 0.0088 calculate D2E/DX2 analytically ! ! D653 D(90,99,129,130) 168.0154 calculate D2E/DX2 analytically ! ! D654 D(90,99,129,145) -21.3346 calculate D2E/DX2 analytically ! ! D655 D(100,99,129,130) -32.9943 calculate D2E/DX2 analytically ! ! D656 D(100,99,129,145) 137.6557 calculate D2E/DX2 analytically ! ! D657 D(79,100,133,134) -167.9292 calculate D2E/DX2 analytically ! ! D658 D(79,100,133,137) 21.4096 calculate D2E/DX2 analytically ! ! D659 D(99,100,133,134) 33.0888 calculate D2E/DX2 analytically ! ! D660 D(99,100,133,137) -137.5723 calculate D2E/DX2 analytically ! ! D661 D(81,101,102,59) 0.0009 calculate D2E/DX2 analytically ! ! D662 D(81,101,102,141) 158.6853 calculate D2E/DX2 analytically ! ! D663 D(137,101,102,59) -158.6944 calculate D2E/DX2 analytically ! ! D664 D(137,101,102,141) -0.0099 calculate D2E/DX2 analytically ! ! D665 D(81,101,137,133) -21.4467 calculate D2E/DX2 analytically ! ! D666 D(81,101,137,138) 167.8921 calculate D2E/DX2 analytically ! ! D667 D(102,101,137,133) 137.5348 calculate D2E/DX2 analytically ! ! D668 D(102,101,137,138) -33.1264 calculate D2E/DX2 analytically ! ! D669 D(59,102,141,142) -168.0261 calculate D2E/DX2 analytically ! ! D670 D(59,102,141,143) 21.3247 calculate D2E/DX2 analytically ! ! D671 D(101,102,141,142) 33.0059 calculate D2E/DX2 analytically ! ! D672 D(101,102,141,143) -137.6433 calculate D2E/DX2 analytically ! ! D673 D(61,103,104,96) 0.0139 calculate D2E/DX2 analytically ! ! D674 D(61,103,104,139) 158.7379 calculate D2E/DX2 analytically ! ! D675 D(143,103,104,96) -158.7544 calculate D2E/DX2 analytically ! ! D676 D(143,103,104,139) -0.0304 calculate D2E/DX2 analytically ! ! D677 D(61,103,143,141) -21.3479 calculate D2E/DX2 analytically ! ! D678 D(61,103,143,144) 167.9871 calculate D2E/DX2 analytically ! ! D679 D(104,103,143,141) 137.7025 calculate D2E/DX2 analytically ! ! D680 D(104,103,143,144) -32.9625 calculate D2E/DX2 analytically ! ! D681 D(96,104,139,135) 21.3401 calculate D2E/DX2 analytically ! ! D682 D(96,104,139,140) -167.985 calculate D2E/DX2 analytically ! ! D683 D(103,104,139,135) -137.6703 calculate D2E/DX2 analytically ! ! D684 D(103,104,139,140) 33.0046 calculate D2E/DX2 analytically ! ! D685 D(98,105,106,93) -0.0055 calculate D2E/DX2 analytically ! ! D686 D(98,105,106,131) 158.6276 calculate D2E/DX2 analytically ! ! D687 D(135,105,106,93) -158.6722 calculate D2E/DX2 analytically ! ! D688 D(135,105,106,131) -0.0391 calculate D2E/DX2 analytically ! ! D689 D(98,105,135,136) 168.0044 calculate D2E/DX2 analytically ! ! D690 D(98,105,135,139) -21.3868 calculate D2E/DX2 analytically ! ! D691 D(106,105,135,136) -33.046 calculate D2E/DX2 analytically ! ! D692 D(106,105,135,139) 137.5629 calculate D2E/DX2 analytically ! ! D693 D(93,106,131,132) -167.9672 calculate D2E/DX2 analytically ! ! D694 D(93,106,131,147) 21.357 calculate D2E/DX2 analytically ! ! D695 D(105,106,131,132) 33.1132 calculate D2E/DX2 analytically ! ! D696 D(105,106,131,147) -137.5625 calculate D2E/DX2 analytically ! ! D697 D(95,107,108,88) -0.0035 calculate D2E/DX2 analytically ! ! D698 D(95,107,108,145) 158.7295 calculate D2E/DX2 analytically ! ! D699 D(147,107,108,88) -158.7121 calculate D2E/DX2 analytically ! ! D700 D(147,107,108,145) 0.0209 calculate D2E/DX2 analytically ! ! D701 D(95,107,147,131) -21.399 calculate D2E/DX2 analytically ! ! D702 D(95,107,147,148) 167.9372 calculate D2E/DX2 analytically ! ! D703 D(108,107,147,131) 137.596 calculate D2E/DX2 analytically ! ! D704 D(108,107,147,148) -33.0678 calculate D2E/DX2 analytically ! ! D705 D(88,108,145,129) 21.2771 calculate D2E/DX2 analytically ! ! D706 D(88,108,145,146) -168.0437 calculate D2E/DX2 analytically ! ! D707 D(107,108,145,129) -137.7392 calculate D2E/DX2 analytically ! ! D708 D(107,108,145,146) 32.9401 calculate D2E/DX2 analytically ! ! D709 D(64,109,113,44) -0.0195 calculate D2E/DX2 analytically ! ! D710 D(64,109,113,114) -170.7938 calculate D2E/DX2 analytically ! ! D711 D(110,109,113,44) 170.7365 calculate D2E/DX2 analytically ! ! D712 D(110,109,113,114) -0.0378 calculate D2E/DX2 analytically ! ! D713 D(62,111,127,3) -0.0164 calculate D2E/DX2 analytically ! ! D714 D(62,111,127,128) 170.752 calculate D2E/DX2 analytically ! ! D715 D(112,111,127,3) -170.7876 calculate D2E/DX2 analytically ! ! D716 D(112,111,127,128) -0.0192 calculate D2E/DX2 analytically ! ! D717 D(46,115,117,27) -0.0358 calculate D2E/DX2 analytically ! ! D718 D(46,115,117,118) -170.7547 calculate D2E/DX2 analytically ! ! D719 D(116,115,117,27) 170.7455 calculate D2E/DX2 analytically ! ! D720 D(116,115,117,118) 0.0265 calculate D2E/DX2 analytically ! ! D721 D(29,119,121,12) -0.023 calculate D2E/DX2 analytically ! ! D722 D(29,119,121,122) -170.7955 calculate D2E/DX2 analytically ! ! D723 D(120,119,121,12) 170.7577 calculate D2E/DX2 analytically ! ! D724 D(120,119,121,122) -0.0148 calculate D2E/DX2 analytically ! ! D725 D(14,123,125,1) -0.0337 calculate D2E/DX2 analytically ! ! D726 D(14,123,125,126) -170.7917 calculate D2E/DX2 analytically ! ! D727 D(124,123,125,1) 170.7519 calculate D2E/DX2 analytically ! ! D728 D(124,123,125,126) -0.0061 calculate D2E/DX2 analytically ! ! D729 D(99,129,145,108) 0.0337 calculate D2E/DX2 analytically ! ! D730 D(99,129,145,146) -170.7519 calculate D2E/DX2 analytically ! ! D731 D(130,129,145,108) 170.7917 calculate D2E/DX2 analytically ! ! D732 D(130,129,145,146) 0.0061 calculate D2E/DX2 analytically ! ! D733 D(106,131,147,107) 0.023 calculate D2E/DX2 analytically ! ! D734 D(106,131,147,148) 170.7955 calculate D2E/DX2 analytically ! ! D735 D(132,131,147,107) -170.7577 calculate D2E/DX2 analytically ! ! D736 D(132,131,147,148) 0.0148 calculate D2E/DX2 analytically ! ! D737 D(100,133,137,101) 0.0164 calculate D2E/DX2 analytically ! ! D738 D(100,133,137,138) 170.7876 calculate D2E/DX2 analytically ! ! D739 D(134,133,137,101) -170.752 calculate D2E/DX2 analytically ! ! D740 D(134,133,137,138) 0.0192 calculate D2E/DX2 analytically ! ! D741 D(105,135,139,104) 0.0358 calculate D2E/DX2 analytically ! ! D742 D(105,135,139,140) -170.7455 calculate D2E/DX2 analytically ! ! D743 D(136,135,139,104) 170.7547 calculate D2E/DX2 analytically ! ! D744 D(136,135,139,140) -0.0266 calculate D2E/DX2 analytically ! ! D745 D(102,141,143,103) 0.0195 calculate D2E/DX2 analytically ! ! D746 D(102,141,143,144) 170.7938 calculate D2E/DX2 analytically ! ! D747 D(142,141,143,103) -170.7365 calculate D2E/DX2 analytically ! ! D748 D(142,141,143,144) 0.0378 calculate D2E/DX2 analytically ! ! D749 D(53,149,150,34) 11.6321 calculate D2E/DX2 analytically ! ! D750 D(53,149,150,54) 144.0209 calculate D2E/DX2 analytically ! ! D751 D(53,149,150,151) -99.6024 calculate D2E/DX2 analytically ! ! D752 D(76,149,150,34) -143.3038 calculate D2E/DX2 analytically ! ! D753 D(76,149,150,54) -10.915 calculate D2E/DX2 analytically ! ! D754 D(76,149,150,151) 105.4617 calculate D2E/DX2 analytically ! ! D755 D(53,149,152,151) 109.4546 calculate D2E/DX2 analytically ! ! D756 D(76,149,152,151) -115.4648 calculate D2E/DX2 analytically ! ! D757 D(151,150,152,149) -177.3343 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 912 maximum allowed number of steps= 912. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.162492 3.286645 1.097659 2 6 0 -4.939749 1.987692 2.791196 3 6 0 -6.162379 2.553117 2.351346 4 6 0 -3.695595 -0.042219 3.424339 5 6 0 -4.939705 0.670131 3.367606 6 6 0 -2.460133 -2.055159 2.773367 7 6 0 -3.695477 -1.425189 3.119307 8 6 0 -1.235984 -3.295723 1.043271 9 6 0 -2.460043 -3.007502 1.698566 10 6 0 0.000576 -3.272578 -1.087275 11 6 0 -1.235960 -3.436774 -0.385517 12 6 0 -6.162348 2.046114 -2.803028 13 6 0 -4.939856 3.252356 -1.041772 14 6 0 -6.162495 3.009503 -1.715783 15 6 0 -3.695791 3.228382 1.084564 16 6 0 -4.939840 3.393501 0.389314 17 6 0 -2.460439 1.990839 2.800760 18 6 0 -3.695722 2.512956 2.306719 19 6 0 -1.236287 -0.037287 3.448119 20 6 0 -2.460350 0.675160 3.376355 21 6 0 0.000475 -2.054835 2.764152 22 6 0 -1.236168 -1.439365 3.138904 23 6 0 1.237138 -3.295519 1.043272 24 6 0 0.000553 -2.998068 1.699524 25 6 0 2.461142 -3.281296 -1.084463 26 6 0 1.237138 -3.436570 -0.385517 27 6 0 -6.161984 -2.045206 -2.829973 28 6 0 -4.939594 0.002049 -3.434763 29 6 0 -6.162135 -0.714306 -3.412056 30 6 0 -3.695696 2.015604 -2.751371 31 6 0 -4.939698 1.406334 -3.125044 32 6 0 -2.460536 3.262176 -1.041566 33 6 0 -3.695782 2.954958 -1.691333 34 6 0 -1.236527 3.252553 1.087416 35 6 0 -2.460533 3.403255 0.387413 36 6 0 0.000142 1.982205 2.797804 37 6 0 -1.236474 2.527409 2.326551 38 6 0 1.236903 -0.037083 3.448120 39 6 0 0.000249 0.679115 3.367903 40 6 0 2.461083 -2.054753 2.773368 41 6 0 1.237016 -1.439161 3.138904 42 6 0 3.696410 -3.274485 1.031467 43 6 0 2.461151 -3.007096 1.698567 44 6 0 -6.161977 -3.330559 1.055239 45 6 0 -4.939217 -3.274163 -1.078555 46 6 0 -6.161879 -3.473159 -0.390341 47 6 0 -3.695336 -2.005187 -2.784879 48 6 0 -4.939282 -2.547646 -2.319489 49 6 0 -2.460288 0.005491 -3.444126 50 6 0 -3.695467 -0.707707 -3.352686 51 6 0 -1.236423 2.025800 -2.773243 52 6 0 -2.460402 1.407732 -3.134857 53 6 0 -1.236490 2.978023 -1.698597 54 6 0 1.236601 3.252757 1.087416 55 6 0 2.460721 1.991245 2.800761 56 6 0 1.236668 2.527613 2.326551 57 6 0 3.696213 -0.041609 3.424340 58 6 0 2.460848 0.675566 3.376356 59 6 0 4.940402 -2.046516 2.767612 60 6 0 3.696323 -1.424579 3.119309 61 6 0 4.940464 -3.000410 1.691365 62 6 0 -6.162332 -0.036793 3.483752 63 6 0 -4.939454 -2.047331 2.767610 64 6 0 -6.162254 -1.455154 3.170610 65 6 0 -3.695258 -3.275095 1.031466 66 6 0 -4.939358 -3.001225 1.691363 67 6 0 -2.459988 -3.281702 -1.084463 68 6 0 -3.695194 -3.414265 -0.377922 69 6 0 -1.236114 -2.022910 -2.801467 70 6 0 -2.460047 -2.556445 -2.323729 71 6 0 0.000306 0.011009 -3.436562 72 6 0 -1.236236 -0.707385 -3.376945 73 6 0 1.236701 2.026004 -2.773242 74 6 0 0.000191 1.399822 -3.130178 75 6 0 2.460610 3.262582 -1.041565 76 6 0 1.236610 2.978227 -1.698597 77 6 0 3.695869 3.228991 1.084565 78 6 0 2.460583 3.403661 0.387413 79 6 0 4.940031 1.988507 2.791198 80 6 0 3.695918 2.513566 2.306720 81 6 0 4.940205 0.670946 3.367608 82 6 0 1.237060 -2.022706 -2.801466 83 6 0 0.000517 -2.554241 -2.314711 84 6 0 2.460900 0.005897 -3.444125 85 6 0 1.236966 -0.707181 -3.376944 86 6 0 3.695976 2.016214 -2.751370 87 6 0 2.460782 1.408137 -3.134856 88 6 0 4.939932 3.253171 -1.041770 89 6 0 3.695906 2.955567 -1.691331 90 6 0 4.939892 3.394316 0.389316 91 6 0 3.696280 -2.004578 -2.784877 92 6 0 2.461081 -2.556039 -2.323728 93 6 0 4.940206 0.002864 -3.434761 94 6 0 3.696197 -0.707097 -3.352685 95 6 0 4.940078 1.407149 -3.125042 96 6 0 4.940369 -3.273348 -1.078553 97 6 0 3.696370 -3.413656 -0.377921 98 6 0 4.940314 -2.546831 -2.319487 99 6 0 6.162560 3.287661 1.097661 100 6 0 6.162569 2.554134 2.351348 101 6 0 6.162948 -0.035777 3.483755 102 6 0 6.163104 -1.454137 3.170613 103 6 0 6.163137 -3.329542 1.055242 104 6 0 6.163063 -3.472142 -0.390338 105 6 0 6.162934 -2.044190 -2.829971 106 6 0 6.162865 -0.713289 -3.412053 107 6 0 6.162624 2.047131 -2.803026 108 6 0 6.162611 3.010519 -1.715781 109 6 0 -7.358202 -2.156019 2.820815 110 1 0 -8.306552 -1.864482 3.261749 111 6 0 -7.358334 0.746449 3.461835 112 1 0 -8.306565 0.297459 3.740994 113 6 0 -7.358073 -3.067673 1.792829 114 1 0 -8.306299 -3.471074 1.451092 115 6 0 -7.357835 -3.358825 -1.165231 116 1 0 -8.306040 -3.687935 -0.751296 117 6 0 -7.357879 -2.665169 -2.351088 118 1 0 -8.306238 -2.465454 -2.840365 119 6 0 -7.358348 0.058002 -3.541151 120 1 0 -8.306484 -0.437328 -3.726995 121 6 0 -7.358402 1.399631 -3.245390 122 1 0 -8.306693 1.926789 -3.206089 123 6 0 -7.358580 3.370928 -1.021363 124 1 0 -8.306857 3.393388 -1.549572 125 6 0 -7.358603 3.505979 0.345866 126 1 0 -8.306931 3.631435 0.859316 127 6 0 -7.358322 2.005206 2.911257 128 1 0 -8.306489 2.515072 2.770660 129 6 0 7.358636 3.507193 0.345869 130 1 0 8.306943 3.632807 0.859319 131 6 0 7.358952 0.059216 -3.541148 132 1 0 8.307170 -0.435958 -3.726991 133 6 0 7.358602 2.006420 2.911260 134 1 0 8.306685 2.516442 2.770663 135 6 0 7.358931 -2.663955 -2.351085 136 1 0 8.307258 -2.464083 -2.840362 137 6 0 7.358822 0.747663 3.461838 138 1 0 8.307126 0.298830 3.740997 139 6 0 7.359001 -3.357611 -1.165228 140 1 0 8.307260 -3.686566 -0.751294 141 6 0 7.359168 -2.154805 2.820818 142 1 0 8.307470 -1.863112 3.261752 143 6 0 7.359190 -3.066459 1.792832 144 1 0 8.307483 -3.469704 1.451095 145 6 0 7.358636 3.372142 -1.021360 146 1 0 8.306909 3.394758 -1.549569 147 6 0 7.358784 1.400845 -3.245387 148 1 0 8.306987 1.928160 -3.206085 149 6 0 -0.003722 3.385281 -1.055672 150 6 0 -0.015070 3.666869 0.369924 151 1 0 -0.091629 5.146738 0.214279 152 1 0 -0.040932 4.830464 -0.655597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265538 0.0115016 0.0114849 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28154.0488247242 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.71D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -4967.22102518 A.U. after 21 cycles NFock= 21 Conv=0.58D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1994 NBasis= 1994 NAE= 401 NBE= 401 NFC= 0 NFV= 0 NROrb= 1994 NOA= 401 NOB= 401 NVA= 1593 NVB= 1593 **** Warning!!: The smallest alpha delta epsilon is 0.49367668D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 153 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 459 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 456 vectors produced by pass 0 Test12= 6.39D-13 1.00D-09 XBig12= 2.10D-01 1.13D-01. AX will form 96 AO Fock derivatives at one time. 453 vectors produced by pass 1 Test12= 6.39D-13 1.00D-09 XBig12= 4.00D-02 2.24D-02. 453 vectors produced by pass 2 Test12= 6.39D-13 1.00D-09 XBig12= 7.09D-04 3.08D-03. 453 vectors produced by pass 3 Test12= 6.39D-13 1.00D-09 XBig12= 8.97D-06 2.73D-04. 453 vectors produced by pass 4 Test12= 6.39D-13 1.00D-09 XBig12= 3.26D-08 1.26D-05. 446 vectors produced by pass 5 Test12= 6.39D-13 1.00D-09 XBig12= 6.73D-11 4.39D-07. 234 vectors produced by pass 6 Test12= 6.39D-13 1.00D-09 XBig12= 1.15D-13 1.59D-08. 162 vectors produced by pass 7 Test12= 6.39D-13 1.00D-09 XBig12= 5.05D-14 6.28D-09. 149 vectors produced by pass 8 Test12= 6.39D-13 1.00D-09 XBig12= 5.25D-14 8.79D-09. 122 vectors produced by pass 9 Test12= 6.39D-13 1.00D-09 XBig12= 4.03D-14 4.62D-09. 110 vectors produced by pass 10 Test12= 6.39D-13 1.00D-09 XBig12= 3.25D-14 4.51D-09. 86 vectors produced by pass 11 Test12= 6.39D-13 1.00D-09 XBig12= 2.25D-14 3.08D-09. 72 vectors produced by pass 12 Test12= 6.39D-13 1.00D-09 XBig12= 1.67D-14 3.15D-09. 61 vectors produced by pass 13 Test12= 6.39D-13 1.00D-09 XBig12= 1.54D-14 4.09D-09. 59 vectors produced by pass 14 Test12= 6.39D-13 1.00D-09 XBig12= 1.70D-14 3.38D-09. 56 vectors produced by pass 15 Test12= 6.39D-13 1.00D-09 XBig12= 1.00D-14 3.17D-09. 47 vectors produced by pass 16 Test12= 6.39D-13 1.00D-09 XBig12= 9.81D-15 2.74D-09. 46 vectors produced by pass 17 Test12= 6.39D-13 1.00D-09 XBig12= 1.20D-14 3.03D-09. 44 vectors produced by pass 18 Test12= 6.39D-13 1.00D-09 XBig12= 1.18D-14 2.92D-09. 44 vectors produced by pass 19 Test12= 6.39D-13 1.00D-09 XBig12= 1.02D-14 2.97D-09. 44 vectors produced by pass 20 Test12= 6.39D-13 1.00D-09 XBig12= 1.29D-14 2.69D-09. 42 vectors produced by pass 21 Test12= 6.39D-13 1.00D-09 XBig12= 1.14D-14 2.79D-09. 42 vectors produced by pass 22 Test12= 6.39D-13 1.00D-09 XBig12= 1.26D-14 2.90D-09. 37 vectors produced by pass 23 Test12= 6.39D-13 1.00D-09 XBig12= 9.12D-15 2.77D-09. 37 vectors produced by pass 24 Test12= 6.39D-13 1.00D-09 XBig12= 9.96D-15 2.83D-09. 37 vectors produced by pass 25 Test12= 6.39D-13 1.00D-09 XBig12= 1.34D-14 2.77D-09. 36 vectors produced by pass 26 Test12= 6.39D-13 1.00D-09 XBig12= 1.09D-14 2.70D-09. 33 vectors produced by pass 27 Test12= 6.39D-13 1.00D-09 XBig12= 9.03D-15 2.47D-09. 28 vectors produced by pass 28 Test12= 6.39D-13 1.00D-09 XBig12= 9.62D-15 2.77D-09. 27 vectors produced by pass 29 Test12= 6.39D-13 1.00D-09 XBig12= 1.08D-14 2.57D-09. 25 vectors produced by pass 30 Test12= 6.39D-13 1.00D-09 XBig12= 9.22D-15 2.19D-09. 25 vectors produced by pass 31 Test12= 6.39D-13 1.00D-09 XBig12= 1.06D-14 3.57D-09. 24 vectors produced by pass 32 Test12= 6.39D-13 1.00D-09 XBig12= 1.10D-14 2.33D-09. 24 vectors produced by pass 33 Test12= 6.39D-13 1.00D-09 XBig12= 1.25D-14 2.35D-09. 24 vectors produced by pass 34 Test12= 6.39D-13 1.00D-09 XBig12= 1.16D-14 2.98D-09. 15 vectors produced by pass 35 Test12= 6.39D-13 1.00D-09 XBig12= 5.04D-15 1.88D-09. 13 vectors produced by pass 36 Test12= 6.39D-13 1.00D-09 XBig12= 9.42D-15 2.29D-09. 13 vectors produced by pass 37 Test12= 6.39D-13 1.00D-09 XBig12= 8.41D-15 2.76D-09. 13 vectors produced by pass 38 Test12= 6.39D-13 1.00D-09 XBig12= 9.41D-15 2.35D-09. 13 vectors produced by pass 39 Test12= 6.39D-13 1.00D-09 XBig12= 9.55D-15 2.53D-09. 13 vectors produced by pass 40 Test12= 6.39D-13 1.00D-09 XBig12= 9.74D-15 2.45D-09. 12 vectors produced by pass 41 Test12= 6.39D-13 1.00D-09 XBig12= 5.27D-15 2.06D-09. 12 vectors produced by pass 42 Test12= 6.39D-13 1.00D-09 XBig12= 5.71D-15 2.08D-09. 12 vectors produced by pass 43 Test12= 6.39D-13 1.00D-09 XBig12= 7.19D-15 2.03D-09. 12 vectors produced by pass 44 Test12= 6.39D-13 1.00D-09 XBig12= 1.04D-14 2.45D-09. 12 vectors produced by pass 45 Test12= 6.39D-13 1.00D-09 XBig12= 8.19D-15 2.29D-09. 12 vectors produced by pass 46 Test12= 6.39D-13 1.00D-09 XBig12= 9.94D-15 2.28D-09. 12 vectors produced by pass 47 Test12= 6.39D-13 1.00D-09 XBig12= 9.70D-15 2.66D-09. 12 vectors produced by pass 48 Test12= 6.39D-13 1.00D-09 XBig12= 4.34D-15 2.01D-09. 12 vectors produced by pass 49 Test12= 6.39D-13 1.00D-09 XBig12= 4.43D-15 2.13D-09. 12 vectors produced by pass 50 Test12= 6.39D-13 1.00D-09 XBig12= 6.51D-15 1.86D-09. 12 vectors produced by pass 51 Test12= 6.39D-13 1.00D-09 XBig12= 6.97D-15 2.17D-09. 12 vectors produced by pass 52 Test12= 6.39D-13 1.00D-09 XBig12= 8.99D-15 2.57D-09. 12 vectors produced by pass 53 Test12= 6.39D-13 1.00D-09 XBig12= 4.41D-15 1.78D-09. 12 vectors produced by pass 54 Test12= 6.39D-13 1.00D-09 XBig12= 7.41D-15 2.10D-09. 12 vectors produced by pass 55 Test12= 6.39D-13 1.00D-09 XBig12= 8.02D-15 2.32D-09. 12 vectors produced by pass 56 Test12= 6.39D-13 1.00D-09 XBig12= 7.30D-15 1.73D-09. 11 vectors produced by pass 57 Test12= 6.39D-13 1.00D-09 XBig12= 6.72D-15 2.24D-09. 11 vectors produced by pass 58 Test12= 6.39D-13 1.00D-09 XBig12= 7.72D-15 1.87D-09. 10 vectors produced by pass 59 Test12= 6.39D-13 1.00D-09 XBig12= 7.71D-15 1.86D-09. 10 vectors produced by pass 60 Test12= 6.39D-13 1.00D-09 XBig12= 9.47D-15 2.24D-09. 10 vectors produced by pass 61 Test12= 6.39D-13 1.00D-09 XBig12= 7.14D-15 2.08D-09. 10 vectors produced by pass 62 Test12= 6.39D-13 1.00D-09 XBig12= 7.59D-15 1.95D-09. 10 vectors produced by pass 63 Test12= 6.39D-13 1.00D-09 XBig12= 9.38D-15 2.08D-09. 9 vectors produced by pass 64 Test12= 6.39D-13 1.00D-09 XBig12= 5.71D-15 1.75D-09. 9 vectors produced by pass 65 Test12= 6.39D-13 1.00D-09 XBig12= 7.78D-15 2.14D-09. 9 vectors produced by pass 66 Test12= 6.39D-13 1.00D-09 XBig12= 7.13D-15 1.91D-09. 9 vectors produced by pass 67 Test12= 6.39D-13 1.00D-09 XBig12= 5.55D-15 1.74D-09. 9 vectors produced by pass 68 Test12= 6.39D-13 1.00D-09 XBig12= 7.01D-15 2.01D-09. 9 vectors produced by pass 69 Test12= 6.39D-13 1.00D-09 XBig12= 5.43D-15 1.85D-09. 9 vectors produced by pass 70 Test12= 6.39D-13 1.00D-09 XBig12= 3.62D-15 1.42D-09. 9 vectors produced by pass 71 Test12= 6.39D-13 1.00D-09 XBig12= 7.83D-15 1.71D-09. 9 vectors produced by pass 72 Test12= 6.39D-13 1.00D-09 XBig12= 6.90D-15 1.64D-09. 9 vectors produced by pass 73 Test12= 6.39D-13 1.00D-09 XBig12= 6.72D-15 1.89D-09. 8 vectors produced by pass 74 Test12= 6.39D-13 1.00D-09 XBig12= 6.81D-15 2.09D-09. 8 vectors produced by pass 75 Test12= 6.39D-13 1.00D-09 XBig12= 7.94D-15 1.88D-09. 8 vectors produced by pass 76 Test12= 6.39D-13 1.00D-09 XBig12= 6.83D-15 2.03D-09. 8 vectors produced by pass 77 Test12= 6.39D-13 1.00D-09 XBig12= 6.23D-15 1.94D-09. 8 vectors produced by pass 78 Test12= 6.39D-13 1.00D-09 XBig12= 7.69D-15 1.77D-09. 7 vectors produced by pass 79 Test12= 6.39D-13 1.00D-09 XBig12= 5.14D-15 2.08D-09. 7 vectors produced by pass 80 Test12= 6.39D-13 1.00D-09 XBig12= 7.17D-15 1.88D-09. 7 vectors produced by pass 81 Test12= 6.39D-13 1.00D-09 XBig12= 5.56D-15 1.70D-09. 7 vectors produced by pass 82 Test12= 6.39D-13 1.00D-09 XBig12= 5.49D-15 1.66D-09. 7 vectors produced by pass 83 Test12= 6.39D-13 1.00D-09 XBig12= 8.73D-15 1.73D-09. 6 vectors produced by pass 84 Test12= 6.39D-13 1.00D-09 XBig12= 6.29D-15 1.77D-09. 6 vectors produced by pass 85 Test12= 6.39D-13 1.00D-09 XBig12= 5.97D-15 1.69D-09. 6 vectors produced by pass 86 Test12= 6.39D-13 1.00D-09 XBig12= 5.61D-15 1.47D-09. 5 vectors produced by pass 87 Test12= 6.39D-13 1.00D-09 XBig12= 5.94D-15 1.70D-09. 5 vectors produced by pass 88 Test12= 6.39D-13 1.00D-09 XBig12= 6.02D-15 1.49D-09. 5 vectors produced by pass 89 Test12= 6.39D-13 1.00D-09 XBig12= 7.34D-15 2.18D-09. 5 vectors produced by pass 90 Test12= 6.39D-13 1.00D-09 XBig12= 7.50D-15 1.71D-09. 5 vectors produced by pass 91 Test12= 6.39D-13 1.00D-09 XBig12= 3.88D-15 1.51D-09. 5 vectors produced by pass 92 Test12= 6.39D-13 1.00D-09 XBig12= 5.62D-15 1.63D-09. 5 vectors produced by pass 93 Test12= 6.39D-13 1.00D-09 XBig12= 4.91D-15 1.49D-09. 5 vectors produced by pass 94 Test12= 6.39D-13 1.00D-09 XBig12= 5.89D-15 1.55D-09. 5 vectors produced by pass 95 Test12= 6.39D-13 1.00D-09 XBig12= 6.11D-15 1.65D-09. 5 vectors produced by pass 96 Test12= 6.39D-13 1.00D-09 XBig12= 7.17D-15 1.49D-09. 5 vectors produced by pass 97 Test12= 6.39D-13 1.00D-09 XBig12= 6.60D-15 2.04D-09. 5 vectors produced by pass 98 Test12= 6.39D-13 1.00D-09 XBig12= 7.01D-15 1.96D-09. 5 vectors produced by pass 99 Test12= 6.39D-13 1.00D-09 XBig12= 8.99D-15 2.19D-09. 5 vectors produced by pass100 Test12= 6.39D-13 1.00D-09 XBig12= 5.75D-15 1.62D-09. 5 vectors produced by pass101 Test12= 6.39D-13 1.00D-09 XBig12= 4.62D-15 1.66D-09. 5 vectors produced by pass102 Test12= 6.39D-13 1.00D-09 XBig12= 7.43D-15 1.70D-09. 5 vectors produced by pass103 Test12= 6.39D-13 1.00D-09 XBig12= 4.56D-15 1.47D-09. 5 vectors produced by pass104 Test12= 6.39D-13 1.00D-09 XBig12= 6.33D-15 1.90D-09. 5 vectors produced by pass105 Test12= 6.39D-13 1.00D-09 XBig12= 5.19D-15 1.57D-09. 5 vectors produced by pass106 Test12= 6.39D-13 1.00D-09 XBig12= 5.68D-15 1.49D-09. 5 vectors produced by pass107 Test12= 6.39D-13 1.00D-09 XBig12= 8.29D-15 2.07D-09. 4 vectors produced by pass108 Test12= 6.39D-13 1.00D-09 XBig12= 4.51D-15 1.60D-09. 4 vectors produced by pass109 Test12= 6.39D-13 1.00D-09 XBig12= 6.26D-15 1.84D-09. 4 vectors produced by pass110 Test12= 6.39D-13 1.00D-09 XBig12= 5.82D-15 1.73D-09. 4 vectors produced by pass111 Test12= 6.39D-13 1.00D-09 XBig12= 6.32D-15 1.78D-09. 4 vectors produced by pass112 Test12= 6.39D-13 1.00D-09 XBig12= 5.28D-15 1.53D-09. 4 vectors produced by pass113 Test12= 6.39D-13 1.00D-09 XBig12= 5.39D-15 1.71D-09. 4 vectors produced by pass114 Test12= 6.39D-13 1.00D-09 XBig12= 6.95D-15 1.63D-09. 4 vectors produced by pass115 Test12= 6.39D-13 1.00D-09 XBig12= 5.45D-15 1.58D-09. 4 vectors produced by pass116 Test12= 6.39D-13 1.00D-09 XBig12= 7.15D-15 1.90D-09. 4 vectors produced by pass117 Test12= 6.39D-13 1.00D-09 XBig12= 6.21D-15 1.78D-09. 4 vectors produced by pass118 Test12= 6.39D-13 1.00D-09 XBig12= 6.71D-15 2.11D-09. 4 vectors produced by pass119 Test12= 6.39D-13 1.00D-09 XBig12= 3.62D-15 1.46D-09. 4 vectors produced by pass120 Test12= 6.39D-13 1.00D-09 XBig12= 5.81D-15 1.56D-09. 4 vectors produced by pass121 Test12= 6.39D-13 1.00D-09 XBig12= 4.67D-15 1.92D-09. 4 vectors produced by pass122 Test12= 6.39D-13 1.00D-09 XBig12= 6.19D-15 1.66D-09. 4 vectors produced by pass123 Test12= 6.39D-13 1.00D-09 XBig12= 5.62D-15 1.71D-09. 4 vectors produced by pass124 Test12= 6.39D-13 1.00D-09 XBig12= 6.94D-15 1.66D-09. 4 vectors produced by pass125 Test12= 6.39D-13 1.00D-09 XBig12= 2.55D-15 1.48D-09. 4 vectors produced by pass126 Test12= 6.39D-13 1.00D-09 XBig12= 5.11D-15 1.44D-09. 4 vectors produced by pass127 Test12= 6.39D-13 1.00D-09 XBig12= 5.37D-15 1.50D-09. 4 vectors produced by pass128 Test12= 6.39D-13 1.00D-09 XBig12= 6.63D-15 1.98D-09. 4 vectors produced by pass129 Test12= 6.39D-13 1.00D-09 XBig12= 4.62D-15 1.86D-09. 4 vectors produced by pass130 Test12= 6.39D-13 1.00D-09 XBig12= 5.93D-15 1.81D-09. 4 vectors produced by pass131 Test12= 6.39D-13 1.00D-09 XBig12= 6.63D-15 1.74D-09. 4 vectors produced by pass132 Test12= 6.39D-13 1.00D-09 XBig12= 6.21D-15 2.55D-09. 4 vectors produced by pass133 Test12= 6.39D-13 1.00D-09 XBig12= 6.92D-15 1.73D-09. 4 vectors produced by pass134 Test12= 6.39D-13 1.00D-09 XBig12= 5.86D-15 1.72D-09. 4 vectors produced by pass135 Test12= 6.39D-13 1.00D-09 XBig12= 7.76D-15 1.77D-09. 4 vectors produced by pass136 Test12= 6.39D-13 1.00D-09 XBig12= 4.59D-15 1.78D-09. 4 vectors produced by pass137 Test12= 6.39D-13 1.00D-09 XBig12= 5.50D-15 1.65D-09. 4 vectors produced by pass138 Test12= 6.39D-13 1.00D-09 XBig12= 3.41D-15 1.61D-09. 4 vectors produced by pass139 Test12= 6.39D-13 1.00D-09 XBig12= 4.30D-15 1.59D-09. 4 vectors produced by pass140 Test12= 6.39D-13 1.00D-09 XBig12= 6.15D-15 1.76D-09. 4 vectors produced by pass141 Test12= 6.39D-13 1.00D-09 XBig12= 4.24D-15 1.38D-09. 4 vectors produced by pass142 Test12= 6.39D-13 1.00D-09 XBig12= 6.63D-15 1.56D-09. 4 vectors produced by pass143 Test12= 6.39D-13 1.00D-09 XBig12= 6.13D-15 1.54D-09. 4 vectors produced by pass144 Test12= 6.39D-13 1.00D-09 XBig12= 4.88D-15 1.55D-09. 4 vectors produced by pass145 Test12= 6.39D-13 1.00D-09 XBig12= 5.88D-15 1.32D-09. 4 vectors produced by pass146 Test12= 6.39D-13 1.00D-09 XBig12= 5.28D-15 1.40D-09. 4 vectors produced by pass147 Test12= 6.39D-13 1.00D-09 XBig12= 5.87D-15 1.80D-09. 4 vectors produced by pass148 Test12= 6.39D-13 1.00D-09 XBig12= 7.35D-15 1.65D-09. 4 vectors produced by pass149 Test12= 6.39D-13 1.00D-09 XBig12= 6.30D-15 1.75D-09. 4 vectors produced by pass150 Test12= 6.39D-13 1.00D-09 XBig12= 6.80D-15 1.76D-09. 4 vectors produced by pass151 Test12= 6.39D-13 1.00D-09 XBig12= 9.27D-15 1.71D-09. 4 vectors produced by pass152 Test12= 6.39D-13 1.00D-09 XBig12= 7.13D-15 2.32D-09. 4 vectors produced by pass153 Test12= 6.39D-13 1.00D-09 XBig12= 5.98D-15 1.49D-09. 4 vectors produced by pass154 Test12= 6.39D-13 1.00D-09 XBig12= 6.17D-15 1.87D-09. 4 vectors produced by pass155 Test12= 6.39D-13 1.00D-09 XBig12= 7.18D-15 1.63D-09. 4 vectors produced by pass156 Test12= 6.39D-13 1.00D-09 XBig12= 5.12D-15 1.45D-09. 4 vectors produced by pass157 Test12= 6.39D-13 1.00D-09 XBig12= 5.82D-15 1.60D-09. 4 vectors produced by pass158 Test12= 6.39D-13 1.00D-09 XBig12= 5.79D-15 1.97D-09. 4 vectors produced by pass159 Test12= 6.39D-13 1.00D-09 XBig12= 7.09D-15 1.66D-09. 4 vectors produced by pass160 Test12= 6.39D-13 1.00D-09 XBig12= 6.43D-15 1.90D-09. 4 vectors produced by pass161 Test12= 6.39D-13 1.00D-09 XBig12= 7.43D-15 1.78D-09. 4 vectors produced by pass162 Test12= 6.39D-13 1.00D-09 XBig12= 3.99D-15 1.85D-09. 4 vectors produced by pass163 Test12= 6.39D-13 1.00D-09 XBig12= 6.44D-15 1.79D-09. 4 vectors produced by pass164 Test12= 6.39D-13 1.00D-09 XBig12= 4.35D-15 1.42D-09. 4 vectors produced by pass165 Test12= 6.39D-13 1.00D-09 XBig12= 4.28D-15 1.52D-09. 4 vectors produced by pass166 Test12= 6.39D-13 1.00D-09 XBig12= 5.16D-15 1.58D-09. 4 vectors produced by pass167 Test12= 6.39D-13 1.00D-09 XBig12= 7.06D-15 1.54D-09. 4 vectors produced by pass168 Test12= 6.39D-13 1.00D-09 XBig12= 6.00D-15 1.62D-09. 4 vectors produced by pass169 Test12= 6.39D-13 1.00D-09 XBig12= 6.37D-15 1.63D-09. 4 vectors produced by pass170 Test12= 6.39D-13 1.00D-09 XBig12= 3.92D-15 1.39D-09. 4 vectors produced by pass171 Test12= 6.39D-13 1.00D-09 XBig12= 5.37D-15 1.56D-09. 4 vectors produced by pass172 Test12= 6.39D-13 1.00D-09 XBig12= 4.63D-15 1.45D-09. 4 vectors produced by pass173 Test12= 6.39D-13 1.00D-09 XBig12= 4.63D-15 1.52D-09. 4 vectors produced by pass174 Test12= 6.39D-13 1.00D-09 XBig12= 5.49D-15 1.50D-09. 3 vectors produced by pass175 Test12= 6.39D-13 1.00D-09 XBig12= 3.46D-15 1.39D-09. 3 vectors produced by pass176 Test12= 6.39D-13 1.00D-09 XBig12= 5.35D-15 1.56D-09. 3 vectors produced by pass177 Test12= 6.39D-13 1.00D-09 XBig12= 5.28D-15 1.86D-09. 3 vectors produced by pass178 Test12= 6.39D-13 1.00D-09 XBig12= 6.06D-15 1.66D-09. 3 vectors produced by pass179 Test12= 6.39D-13 1.00D-09 XBig12= 4.84D-15 2.01D-09. 3 vectors produced by pass180 Test12= 6.39D-13 1.00D-09 XBig12= 4.44D-15 1.38D-09. 3 vectors produced by pass181 Test12= 6.39D-13 1.00D-09 XBig12= 5.58D-15 1.57D-09. 3 vectors produced by pass182 Test12= 6.39D-13 1.00D-09 XBig12= 8.25D-15 1.85D-09. 3 vectors produced by pass183 Test12= 6.39D-13 1.00D-09 XBig12= 3.96D-15 1.23D-09. 3 vectors produced by pass184 Test12= 6.39D-13 1.00D-09 XBig12= 5.65D-15 1.95D-09. 3 vectors produced by pass185 Test12= 6.39D-13 1.00D-09 XBig12= 5.78D-15 1.69D-09. 3 vectors produced by pass186 Test12= 6.39D-13 1.00D-09 XBig12= 7.42D-15 1.62D-09. 3 vectors produced by pass187 Test12= 6.39D-13 1.00D-09 XBig12= 5.67D-15 1.50D-09. 3 vectors produced by pass188 Test12= 6.39D-13 1.00D-09 XBig12= 5.10D-15 1.51D-09. 3 vectors produced by pass189 Test12= 6.39D-13 1.00D-09 XBig12= 5.56D-15 1.54D-09. 3 vectors produced by pass190 Test12= 6.39D-13 1.00D-09 XBig12= 5.58D-15 1.74D-09. 2 vectors produced by pass191 Test12= 6.39D-13 1.00D-09 XBig12= 2.55D-15 1.48D-09. 1 vectors produced by pass192 Test12= 6.39D-13 1.00D-09 XBig12= 3.65D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 5442 with 459 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.26879 -10.22086 -10.22071 -10.21743 -10.21733 Alpha occ. eigenvalues -- -10.21712 -10.21654 -10.21573 -10.21540 -10.21522 Alpha occ. eigenvalues -- -10.21522 -10.21498 -10.21482 -10.21466 -10.21451 Alpha occ. eigenvalues -- -10.21445 -10.21414 -10.21409 -10.21398 -10.21370 Alpha occ. eigenvalues -- -10.21369 -10.21363 -10.21355 -10.21355 -10.21353 Alpha occ. eigenvalues -- -10.21349 -10.21344 -10.21340 -10.21336 -10.21333 Alpha occ. eigenvalues -- -10.21331 -10.21330 -10.21330 -10.21328 -10.21324 Alpha occ. eigenvalues -- -10.21317 -10.21316 -10.21315 -10.21314 -10.21310 Alpha occ. eigenvalues -- -10.21307 -10.21302 -10.21300 -10.21298 -10.21291 Alpha occ. eigenvalues -- -10.21287 -10.21286 -10.21281 -10.21280 -10.21278 Alpha occ. eigenvalues -- -10.21278 -10.21273 -10.21272 -10.21269 -10.21268 Alpha occ. eigenvalues -- -10.21265 -10.21264 -10.21262 -10.21261 -10.21261 Alpha occ. eigenvalues -- -10.21260 -10.21251 -10.21250 -10.21245 -10.21242 Alpha occ. eigenvalues -- -10.21238 -10.21233 -10.21233 -10.21225 -10.21221 Alpha occ. eigenvalues -- -10.21216 -10.21206 -10.21204 -10.21204 -10.21204 Alpha occ. eigenvalues -- -10.21198 -10.21197 -10.21193 -10.21189 -10.21180 Alpha occ. eigenvalues -- -10.21179 -10.21178 -10.21170 -10.21164 -10.21163 Alpha occ. eigenvalues -- -10.21154 -10.21152 -10.21142 -10.21131 -10.21131 Alpha occ. eigenvalues -- -10.21122 -10.21120 -10.21114 -10.21109 -10.21101 Alpha occ. eigenvalues -- -10.21090 -10.21088 -10.21079 -10.21073 -10.21063 Alpha occ. eigenvalues -- -10.21051 -10.21048 -10.21040 -10.21038 -10.21011 Alpha occ. eigenvalues -- -10.20883 -10.20874 -10.20846 -10.20798 -10.20473 Alpha occ. eigenvalues -- -10.20443 -10.20363 -10.20340 -10.20335 -10.20335 Alpha occ. eigenvalues -- -10.20326 -10.20312 -10.20309 -10.20281 -10.20270 Alpha occ. eigenvalues -- -10.20269 -10.20260 -10.20247 -10.20223 -10.20214 Alpha occ. eigenvalues -- -10.20205 -10.20201 -10.20178 -10.20087 -10.20064 Alpha occ. eigenvalues -- -0.93866 -0.92908 -0.92781 -0.92598 -0.91609 Alpha occ. eigenvalues -- -0.91551 -0.90741 -0.90041 -0.89776 -0.89696 Alpha occ. eigenvalues -- -0.89660 -0.88613 -0.88603 -0.88205 -0.87250 Alpha occ. eigenvalues -- -0.87220 -0.86972 -0.86753 -0.85325 -0.84967 Alpha occ. eigenvalues -- -0.84927 -0.84565 -0.84524 -0.84126 -0.84005 Alpha occ. eigenvalues -- -0.83721 -0.83691 -0.82334 -0.82190 -0.81340 Alpha occ. eigenvalues -- -0.81222 -0.81003 -0.80396 -0.80361 -0.79859 Alpha occ. eigenvalues -- -0.79839 -0.78869 -0.78649 -0.77563 -0.77547 Alpha occ. eigenvalues -- -0.77538 -0.77500 -0.77341 -0.76955 -0.76758 Alpha occ. eigenvalues -- -0.76703 -0.76632 -0.75578 -0.75552 -0.74507 Alpha occ. eigenvalues -- -0.74193 -0.73962 -0.73933 -0.73910 -0.73867 Alpha occ. eigenvalues -- -0.73120 -0.72735 -0.72268 -0.72247 -0.72052 Alpha occ. eigenvalues -- -0.71794 -0.71472 -0.70607 -0.68921 -0.68474 Alpha occ. eigenvalues -- -0.67883 -0.66767 -0.66654 -0.66614 -0.66602 Alpha occ. eigenvalues -- -0.66576 -0.65995 -0.65665 -0.65364 -0.65279 Alpha occ. eigenvalues -- -0.65241 -0.65239 -0.65215 -0.62893 -0.62583 Alpha occ. eigenvalues -- -0.62518 -0.62450 -0.61966 -0.61963 -0.61719 Alpha occ. eigenvalues -- -0.61682 -0.61674 -0.61239 -0.61149 -0.60311 Alpha occ. eigenvalues -- -0.60294 -0.60234 -0.60029 -0.58137 -0.57975 Alpha occ. eigenvalues -- -0.57923 -0.57674 -0.57622 -0.57541 -0.57490 Alpha occ. eigenvalues -- -0.56682 -0.56448 -0.54900 -0.53917 -0.53611 Alpha occ. eigenvalues -- -0.53521 -0.53434 -0.53403 -0.53389 -0.53360 Alpha occ. eigenvalues -- -0.53308 -0.52966 -0.52864 -0.52705 -0.52352 Alpha occ. eigenvalues -- -0.52079 -0.51946 -0.51566 -0.51543 -0.51336 Alpha occ. eigenvalues -- -0.51071 -0.50442 -0.49559 -0.49529 -0.49482 Alpha occ. eigenvalues -- -0.49396 -0.49312 -0.48692 -0.48674 -0.48526 Alpha occ. eigenvalues -- -0.48395 -0.46932 -0.46878 -0.46690 -0.46654 Alpha occ. eigenvalues -- -0.46613 -0.46552 -0.46489 -0.46462 -0.46125 Alpha occ. eigenvalues -- -0.45978 -0.45476 -0.45449 -0.45333 -0.45309 Alpha occ. eigenvalues -- -0.45293 -0.45226 -0.45097 -0.44612 -0.44558 Alpha occ. eigenvalues -- -0.44514 -0.44439 -0.44295 -0.44236 -0.44203 Alpha occ. eigenvalues -- -0.44167 -0.44150 -0.44088 -0.43892 -0.43839 Alpha occ. eigenvalues -- -0.43466 -0.43411 -0.43269 -0.43212 -0.42910 Alpha occ. eigenvalues -- -0.42808 -0.42475 -0.42390 -0.42314 -0.42031 Alpha occ. eigenvalues -- -0.42017 -0.41905 -0.41844 -0.41563 -0.41476 Alpha occ. eigenvalues -- -0.41380 -0.41097 -0.41081 -0.41010 -0.41004 Alpha occ. eigenvalues -- -0.40932 -0.40852 -0.40508 -0.40451 -0.40445 Alpha occ. eigenvalues -- -0.40413 -0.40208 -0.40167 -0.39967 -0.39909 Alpha occ. eigenvalues -- -0.39905 -0.38963 -0.38844 -0.38512 -0.37989 Alpha occ. eigenvalues -- -0.37744 -0.37712 -0.37224 -0.37177 -0.36956 Alpha occ. eigenvalues -- -0.36919 -0.36724 -0.35924 -0.35828 -0.35768 Alpha occ. eigenvalues -- -0.35740 -0.35426 -0.35319 -0.35295 -0.35162 Alpha occ. eigenvalues -- -0.35002 -0.34888 -0.34392 -0.34269 -0.34213 Alpha occ. eigenvalues -- -0.34063 -0.33913 -0.33848 -0.33746 -0.33647 Alpha occ. eigenvalues -- -0.33333 -0.33298 -0.32991 -0.32964 -0.32830 Alpha occ. eigenvalues -- -0.32438 -0.32231 -0.31821 -0.31659 -0.31409 Alpha occ. eigenvalues -- -0.31310 -0.31305 -0.31275 -0.31209 -0.30572 Alpha occ. eigenvalues -- -0.30337 -0.30311 -0.29956 -0.29652 -0.29129 Alpha occ. eigenvalues -- -0.28785 -0.28672 -0.27414 -0.27362 -0.27321 Alpha occ. eigenvalues -- -0.27071 -0.26592 -0.26136 -0.25996 -0.25985 Alpha occ. eigenvalues -- -0.25835 -0.25802 -0.25277 -0.24666 -0.24307 Alpha occ. eigenvalues -- -0.24126 -0.24067 -0.23962 -0.22865 -0.22344 Alpha occ. eigenvalues -- -0.22306 -0.21798 -0.21726 -0.21607 -0.21545 Alpha occ. eigenvalues -- -0.20883 -0.20468 -0.19225 -0.18261 -0.16008 Alpha occ. eigenvalues -- -0.15430 Alpha virt. eigenvalues -- -0.10493 -0.10165 -0.07965 -0.07021 -0.06332 Alpha virt. eigenvalues -- -0.05687 -0.05541 -0.05245 -0.05141 -0.05069 Alpha virt. eigenvalues -- -0.05029 -0.04885 -0.04417 -0.04396 -0.04343 Alpha virt. eigenvalues -- -0.04307 -0.03070 -0.02206 -0.02164 -0.01916 Alpha virt. eigenvalues -- -0.01872 -0.01810 -0.01796 -0.01267 -0.00327 Alpha virt. eigenvalues -- -0.00269 -0.00213 0.00563 0.00981 0.01400 Alpha virt. eigenvalues -- 0.01568 0.01599 0.01898 0.02914 0.02934 Alpha virt. eigenvalues -- 0.04260 0.05059 0.05428 0.05482 0.05540 Alpha virt. eigenvalues -- 0.05616 0.06472 0.07155 0.07587 0.07631 Alpha virt. eigenvalues -- 0.08018 0.08024 0.08378 0.08410 0.08746 Alpha virt. eigenvalues -- 0.08877 0.08897 0.09044 0.09127 0.09562 Alpha virt. eigenvalues -- 0.10523 0.10558 0.11096 0.11438 0.11478 Alpha virt. eigenvalues -- 0.12164 0.12262 0.12326 0.12436 0.12524 Alpha virt. eigenvalues -- 0.12563 0.12636 0.13045 0.13194 0.13292 Alpha virt. eigenvalues -- 0.13604 0.13644 0.13708 0.13829 0.13886 Alpha virt. eigenvalues -- 0.16008 0.16826 0.17781 0.17926 0.17945 Alpha virt. eigenvalues -- 0.17999 0.18927 0.18935 0.18998 0.19160 Alpha virt. eigenvalues -- 0.19861 0.19916 0.20494 0.21156 0.21261 Alpha virt. eigenvalues -- 0.21328 0.21419 0.21612 0.21668 0.21733 Alpha virt. eigenvalues -- 0.21791 0.22246 0.22375 0.22484 0.22555 Alpha virt. eigenvalues -- 0.22685 0.22941 0.22973 0.23108 0.23176 Alpha virt. eigenvalues -- 0.23748 0.23831 0.23912 0.24108 0.24489 Alpha virt. eigenvalues -- 0.24490 0.24546 0.24665 0.24776 0.24802 Alpha virt. eigenvalues -- 0.24813 0.25250 0.25312 0.25377 0.25573 Alpha virt. eigenvalues -- 0.25616 0.25658 0.25971 0.25994 0.26404 Alpha virt. eigenvalues -- 0.27147 0.27465 0.27493 0.27515 0.27555 Alpha virt. eigenvalues -- 0.27876 0.27915 0.28207 0.28288 0.28537 Alpha virt. eigenvalues -- 0.28591 0.28809 0.29046 0.30023 0.30365 Alpha virt. eigenvalues -- 0.30443 0.31261 0.31581 0.31632 0.31668 Alpha virt. eigenvalues -- 0.31693 0.32217 0.32422 0.32555 0.32699 Alpha virt. eigenvalues -- 0.32927 0.32940 0.32963 0.33011 0.33146 Alpha virt. eigenvalues -- 0.33245 0.33703 0.33851 0.33861 0.33954 Alpha virt. eigenvalues -- 0.34659 0.35135 0.35246 0.35334 0.36793 Alpha virt. eigenvalues -- 0.37042 0.37271 0.37330 0.37404 0.37719 Alpha virt. eigenvalues -- 0.37781 0.38030 0.38192 0.38262 0.38715 Alpha virt. eigenvalues -- 0.39433 0.39609 0.39640 0.40101 0.40347 Alpha virt. eigenvalues -- 0.40646 0.40992 0.41934 0.42353 0.42906 Alpha virt. eigenvalues -- 0.43018 0.43062 0.43151 0.43259 0.43735 Alpha virt. eigenvalues -- 0.44458 0.44575 0.45145 0.45272 0.45287 Alpha virt. eigenvalues -- 0.45362 0.45424 0.45659 0.45857 0.46080 Alpha virt. eigenvalues -- 0.46344 0.46428 0.46529 0.46595 0.46744 Alpha virt. eigenvalues -- 0.46794 0.47150 0.47213 0.47305 0.47429 Alpha virt. eigenvalues -- 0.47521 0.47752 0.47822 0.47848 0.47950 Alpha virt. eigenvalues -- 0.47970 0.48098 0.48210 0.48276 0.48546 Alpha virt. eigenvalues -- 0.48704 0.49051 0.49223 0.49415 0.49564 Alpha virt. eigenvalues -- 0.49810 0.49968 0.50345 0.50421 0.50479 Alpha virt. eigenvalues -- 0.50530 0.50548 0.50572 0.50643 0.50720 Alpha virt. eigenvalues -- 0.51073 0.51131 0.51247 0.51360 0.51509 Alpha virt. eigenvalues -- 0.51629 0.51719 0.51751 0.51782 0.51853 Alpha virt. eigenvalues -- 0.51944 0.51970 0.52070 0.52254 0.52543 Alpha virt. eigenvalues -- 0.52650 0.52681 0.52726 0.52885 0.52921 Alpha virt. eigenvalues -- 0.52971 0.53028 0.53069 0.53082 0.53182 Alpha virt. eigenvalues -- 0.53193 0.53305 0.53403 0.53465 0.53555 Alpha virt. eigenvalues -- 0.53561 0.53759 0.53837 0.53984 0.54084 Alpha virt. eigenvalues -- 0.54098 0.54202 0.54226 0.54247 0.54480 Alpha virt. eigenvalues -- 0.54581 0.54632 0.54667 0.54815 0.54820 Alpha virt. eigenvalues -- 0.54849 0.54922 0.55023 0.55148 0.55294 Alpha virt. eigenvalues -- 0.55382 0.55415 0.55510 0.55613 0.55664 Alpha virt. eigenvalues -- 0.55696 0.55819 0.55853 0.55884 0.55917 Alpha virt. eigenvalues -- 0.56144 0.56165 0.56224 0.56261 0.56597 Alpha virt. eigenvalues -- 0.56605 0.56644 0.56811 0.56853 0.56877 Alpha virt. eigenvalues -- 0.56927 0.57176 0.57265 0.57443 0.57627 Alpha virt. eigenvalues -- 0.57787 0.57813 0.57875 0.57886 0.57952 Alpha virt. eigenvalues -- 0.57958 0.58060 0.58081 0.58085 0.58162 Alpha virt. eigenvalues -- 0.58247 0.58321 0.58443 0.58506 0.58636 Alpha virt. eigenvalues -- 0.58688 0.58848 0.58923 0.58956 0.58995 Alpha virt. eigenvalues -- 0.59032 0.59041 0.59183 0.59347 0.59395 Alpha virt. eigenvalues -- 0.59498 0.59763 0.59872 0.59937 0.60057 Alpha virt. eigenvalues -- 0.60137 0.60215 0.60414 0.60722 0.60818 Alpha virt. eigenvalues -- 0.60890 0.60977 0.60981 0.61100 0.61167 Alpha virt. eigenvalues -- 0.61236 0.61266 0.61355 0.61507 0.61565 Alpha virt. eigenvalues -- 0.61871 0.61941 0.62107 0.62357 0.62596 Alpha virt. eigenvalues -- 0.62661 0.62776 0.62852 0.63273 0.63584 Alpha virt. eigenvalues -- 0.63622 0.63835 0.63999 0.64041 0.64109 Alpha virt. eigenvalues -- 0.64441 0.64530 0.64542 0.64622 0.64928 Alpha virt. eigenvalues -- 0.65050 0.65158 0.65297 0.65519 0.65574 Alpha virt. eigenvalues -- 0.65918 0.66290 0.66364 0.66415 0.66883 Alpha virt. eigenvalues -- 0.67113 0.67168 0.67396 0.67531 0.67734 Alpha virt. eigenvalues -- 0.67802 0.67943 0.68083 0.68171 0.68319 Alpha virt. eigenvalues -- 0.68396 0.68508 0.68513 0.68540 0.68601 Alpha virt. eigenvalues -- 0.68624 0.68854 0.68893 0.68951 0.69092 Alpha virt. eigenvalues -- 0.69233 0.69272 0.69379 0.69484 0.69870 Alpha virt. eigenvalues -- 0.70022 0.70341 0.70537 0.70590 0.70958 Alpha virt. eigenvalues -- 0.71048 0.71272 0.71648 0.71705 0.72494 Alpha virt. eigenvalues -- 0.73050 0.73312 0.73531 0.73754 0.74079 Alpha virt. eigenvalues -- 0.74185 0.74193 0.74346 0.74489 0.74694 Alpha virt. eigenvalues -- 0.74859 0.75192 0.75463 0.75492 0.75736 Alpha virt. eigenvalues -- 0.75798 0.75847 0.76043 0.76161 0.76272 Alpha virt. eigenvalues -- 0.76321 0.76446 0.76612 0.76650 0.76698 Alpha virt. eigenvalues -- 0.76763 0.77166 0.77270 0.77363 0.77481 Alpha virt. eigenvalues -- 0.77524 0.77592 0.77858 0.78073 0.78333 Alpha virt. eigenvalues -- 0.78725 0.79418 0.79539 0.79609 0.79766 Alpha virt. eigenvalues -- 0.79997 0.80063 0.80134 0.80266 0.80338 Alpha virt. eigenvalues -- 0.80481 0.80544 0.80684 0.80963 0.80984 Alpha virt. eigenvalues -- 0.81159 0.81531 0.81599 0.82162 0.82475 Alpha virt. eigenvalues -- 0.82593 0.82652 0.83056 0.83167 0.83283 Alpha virt. eigenvalues -- 0.83348 0.84080 0.84161 0.84460 0.84607 Alpha virt. eigenvalues -- 0.84756 0.85140 0.85170 0.85323 0.85547 Alpha virt. eigenvalues -- 0.85736 0.85980 0.86003 0.86066 0.86307 Alpha virt. eigenvalues -- 0.86336 0.86412 0.86616 0.86870 0.86910 Alpha virt. eigenvalues -- 0.87190 0.87553 0.87647 0.87767 0.87952 Alpha virt. eigenvalues -- 0.88020 0.88245 0.88282 0.88481 0.88505 Alpha virt. eigenvalues -- 0.88511 0.88534 0.88810 0.88837 0.89193 Alpha virt. eigenvalues -- 0.89303 0.89455 0.89689 0.89912 0.90118 Alpha virt. eigenvalues -- 0.90669 0.91073 0.91326 0.91352 0.91481 Alpha virt. eigenvalues -- 0.91525 0.91853 0.91880 0.91985 0.92575 Alpha virt. eigenvalues -- 0.92988 0.93265 0.93424 0.93859 0.93920 Alpha virt. eigenvalues -- 0.94045 0.94421 0.94918 0.95392 0.95695 Alpha virt. eigenvalues -- 0.96017 0.96103 0.96691 0.96985 0.97017 Alpha virt. eigenvalues -- 0.97447 0.97700 0.97902 0.98170 0.98204 Alpha virt. eigenvalues -- 0.98426 0.98524 0.98544 0.98694 0.98730 Alpha virt. eigenvalues -- 0.99356 0.99430 0.99679 0.99844 1.00231 Alpha virt. eigenvalues -- 1.00505 1.00535 1.00694 1.01053 1.01283 Alpha virt. eigenvalues -- 1.01493 1.01929 1.01964 1.02070 1.02384 Alpha virt. eigenvalues -- 1.02606 1.02679 1.02696 1.02807 1.02972 Alpha virt. eigenvalues -- 1.03390 1.03607 1.03735 1.04083 1.04427 Alpha virt. eigenvalues -- 1.04573 1.04846 1.05198 1.05234 1.05369 Alpha virt. eigenvalues -- 1.05498 1.05586 1.05600 1.06531 1.06553 Alpha virt. eigenvalues -- 1.06795 1.06955 1.07264 1.07380 1.07705 Alpha virt. eigenvalues -- 1.07765 1.08076 1.08562 1.08760 1.09197 Alpha virt. eigenvalues -- 1.09468 1.09577 1.09773 1.10176 1.10257 Alpha virt. eigenvalues -- 1.10320 1.10515 1.10539 1.10655 1.10707 Alpha virt. eigenvalues -- 1.10847 1.10990 1.11110 1.11159 1.11289 Alpha virt. eigenvalues -- 1.12009 1.12090 1.12437 1.12504 1.12704 Alpha virt. eigenvalues -- 1.12809 1.13028 1.13173 1.13218 1.13547 Alpha virt. eigenvalues -- 1.13948 1.14464 1.14593 1.15068 1.15140 Alpha virt. eigenvalues -- 1.15357 1.15681 1.15792 1.15941 1.16431 Alpha virt. eigenvalues -- 1.16577 1.16655 1.16789 1.16898 1.16911 Alpha virt. eigenvalues -- 1.17081 1.17518 1.17540 1.17661 1.17677 Alpha virt. eigenvalues -- 1.18111 1.18380 1.18523 1.18644 1.18725 Alpha virt. eigenvalues -- 1.18929 1.19098 1.19316 1.19642 1.19886 Alpha virt. eigenvalues -- 1.20250 1.20602 1.20936 1.21531 1.21762 Alpha virt. eigenvalues -- 1.21828 1.22032 1.22064 1.22902 1.23016 Alpha virt. eigenvalues -- 1.23185 1.23248 1.23302 1.23339 1.23895 Alpha virt. eigenvalues -- 1.24170 1.24824 1.25128 1.25162 1.25391 Alpha virt. eigenvalues -- 1.25545 1.25912 1.25989 1.26153 1.26225 Alpha virt. eigenvalues -- 1.26281 1.26518 1.27086 1.27135 1.27404 Alpha virt. eigenvalues -- 1.27467 1.27761 1.27820 1.27930 1.28158 Alpha virt. eigenvalues -- 1.28432 1.28535 1.28654 1.28868 1.29151 Alpha virt. eigenvalues -- 1.29290 1.29734 1.29811 1.29960 1.30007 Alpha virt. eigenvalues -- 1.30112 1.30222 1.30741 1.30893 1.31133 Alpha virt. eigenvalues -- 1.31240 1.31401 1.31466 1.31555 1.31721 Alpha virt. eigenvalues -- 1.31791 1.32008 1.32254 1.32462 1.32718 Alpha virt. eigenvalues -- 1.33048 1.33090 1.33588 1.33662 1.33950 Alpha virt. eigenvalues -- 1.34321 1.34577 1.34674 1.35118 1.35186 Alpha virt. eigenvalues -- 1.35688 1.35892 1.36196 1.36479 1.37043 Alpha virt. eigenvalues -- 1.37090 1.37225 1.37742 1.38048 1.38153 Alpha virt. eigenvalues -- 1.38531 1.38623 1.38683 1.38922 1.39016 Alpha virt. eigenvalues -- 1.39117 1.39501 1.39558 1.40121 1.40353 Alpha virt. eigenvalues -- 1.41249 1.41332 1.41378 1.41407 1.41951 Alpha virt. eigenvalues -- 1.42159 1.42874 1.43235 1.43614 1.43779 Alpha virt. eigenvalues -- 1.43995 1.44148 1.44451 1.44580 1.44950 Alpha virt. eigenvalues -- 1.45476 1.45749 1.46121 1.46636 1.46864 Alpha virt. eigenvalues -- 1.46921 1.47228 1.47284 1.47445 1.47794 Alpha virt. eigenvalues -- 1.47935 1.48102 1.48419 1.48430 1.48563 Alpha virt. eigenvalues -- 1.48683 1.49026 1.49322 1.49363 1.49640 Alpha virt. eigenvalues -- 1.49755 1.49915 1.50091 1.50231 1.50500 Alpha virt. eigenvalues -- 1.50588 1.50620 1.50803 1.51035 1.51179 Alpha virt. eigenvalues -- 1.51335 1.51364 1.51581 1.51763 1.51865 Alpha virt. eigenvalues -- 1.52389 1.52508 1.52633 1.52749 1.53242 Alpha virt. eigenvalues -- 1.53411 1.53549 1.53654 1.53894 1.54444 Alpha virt. eigenvalues -- 1.54561 1.54674 1.54708 1.54759 1.54891 Alpha virt. eigenvalues -- 1.55222 1.55363 1.55437 1.55802 1.56043 Alpha virt. eigenvalues -- 1.56355 1.56571 1.56691 1.56734 1.56870 Alpha virt. eigenvalues -- 1.56901 1.56950 1.57507 1.58171 1.58292 Alpha virt. eigenvalues -- 1.58510 1.58727 1.58896 1.58933 1.59157 Alpha virt. eigenvalues -- 1.59232 1.59270 1.59829 1.59906 1.60065 Alpha virt. eigenvalues -- 1.60708 1.60915 1.61205 1.61244 1.61452 Alpha virt. eigenvalues -- 1.61559 1.61934 1.62362 1.62553 1.62656 Alpha virt. eigenvalues -- 1.62923 1.63037 1.63307 1.63608 1.63854 Alpha virt. eigenvalues -- 1.64240 1.64284 1.64544 1.64823 1.64893 Alpha virt. eigenvalues -- 1.65084 1.65123 1.65168 1.65232 1.65367 Alpha virt. eigenvalues -- 1.65415 1.65939 1.66096 1.67255 1.67599 Alpha virt. eigenvalues -- 1.68344 1.68657 1.69099 1.69180 1.69501 Alpha virt. eigenvalues -- 1.69837 1.70209 1.70376 1.70854 1.70935 Alpha virt. eigenvalues -- 1.71053 1.71243 1.71352 1.71443 1.71597 Alpha virt. eigenvalues -- 1.71678 1.72150 1.72771 1.72804 1.73133 Alpha virt. eigenvalues -- 1.73257 1.73476 1.73595 1.73757 1.73990 Alpha virt. eigenvalues -- 1.74225 1.74519 1.74618 1.74736 1.74943 Alpha virt. eigenvalues -- 1.74989 1.75084 1.75398 1.75943 1.76036 Alpha virt. eigenvalues -- 1.76091 1.76316 1.76329 1.76790 1.76823 Alpha virt. eigenvalues -- 1.76992 1.77198 1.77307 1.77445 1.77499 Alpha virt. eigenvalues -- 1.77532 1.77694 1.77947 1.78071 1.78332 Alpha virt. eigenvalues -- 1.78475 1.78504 1.78701 1.78979 1.79073 Alpha virt. eigenvalues -- 1.79149 1.79342 1.79567 1.80019 1.80073 Alpha virt. eigenvalues -- 1.80284 1.80310 1.80691 1.80997 1.81230 Alpha virt. eigenvalues -- 1.81403 1.81466 1.81559 1.82431 1.82588 Alpha virt. eigenvalues -- 1.82734 1.82820 1.82980 1.83205 1.83382 Alpha virt. eigenvalues -- 1.83698 1.83771 1.84102 1.84268 1.84429 Alpha virt. eigenvalues -- 1.84468 1.84626 1.84661 1.84684 1.84852 Alpha virt. eigenvalues -- 1.84886 1.85126 1.85170 1.85269 1.85299 Alpha virt. eigenvalues -- 1.85542 1.85982 1.86218 1.86508 1.86843 Alpha virt. eigenvalues -- 1.86913 1.87147 1.87240 1.87506 1.87661 Alpha virt. eigenvalues -- 1.87790 1.88148 1.88322 1.88358 1.88577 Alpha virt. eigenvalues -- 1.88718 1.88800 1.89225 1.89269 1.89302 Alpha virt. eigenvalues -- 1.89586 1.89691 1.89897 1.89966 1.91045 Alpha virt. eigenvalues -- 1.91188 1.91390 1.91468 1.91690 1.91901 Alpha virt. eigenvalues -- 1.92169 1.92231 1.92443 1.92541 1.92680 Alpha virt. eigenvalues -- 1.92915 1.92947 1.93107 1.93219 1.93411 Alpha virt. eigenvalues -- 1.93427 1.93473 1.94021 1.94705 1.94819 Alpha virt. eigenvalues -- 1.94920 1.95405 1.95471 1.95578 1.95654 Alpha virt. eigenvalues -- 1.95789 1.96033 1.96077 1.96106 1.96376 Alpha virt. eigenvalues -- 1.97031 1.97087 1.97331 1.97753 1.97935 Alpha virt. eigenvalues -- 1.97980 1.98141 1.98373 1.98427 1.99180 Alpha virt. eigenvalues -- 1.99469 1.99520 1.99633 1.99676 1.99736 Alpha virt. eigenvalues -- 2.00191 2.00316 2.01230 2.01525 2.01915 Alpha virt. eigenvalues -- 2.02104 2.02362 2.02373 2.02750 2.03085 Alpha virt. eigenvalues -- 2.03179 2.03443 2.03509 2.03613 2.04438 Alpha virt. eigenvalues -- 2.04983 2.05242 2.05287 2.05404 2.06091 Alpha virt. eigenvalues -- 2.06474 2.06712 2.06835 2.06984 2.07242 Alpha virt. eigenvalues -- 2.08296 2.08626 2.09846 2.10086 2.10199 Alpha virt. eigenvalues -- 2.10322 2.10549 2.10812 2.10880 2.11672 Alpha virt. eigenvalues -- 2.11793 2.11989 2.12052 2.12136 2.12306 Alpha virt. eigenvalues -- 2.13033 2.13327 2.13852 2.14241 2.14370 Alpha virt. eigenvalues -- 2.14913 2.15259 2.15419 2.15482 2.15810 Alpha virt. eigenvalues -- 2.15858 2.16173 2.16198 2.16445 2.16624 Alpha virt. eigenvalues -- 2.16666 2.16863 2.17119 2.17188 2.17343 Alpha virt. eigenvalues -- 2.17555 2.17582 2.17895 2.18412 2.18585 Alpha virt. eigenvalues -- 2.18632 2.18696 2.18762 2.18915 2.18997 Alpha virt. eigenvalues -- 2.19103 2.19218 2.19424 2.19733 2.19775 Alpha virt. eigenvalues -- 2.20079 2.20248 2.20540 2.20765 2.20885 Alpha virt. eigenvalues -- 2.21044 2.21248 2.21261 2.21354 2.21593 Alpha virt. eigenvalues -- 2.22253 2.22361 2.22493 2.22518 2.22703 Alpha virt. eigenvalues -- 2.23360 2.23391 2.23423 2.23456 2.23470 Alpha virt. eigenvalues -- 2.23700 2.23733 2.23878 2.23899 2.24284 Alpha virt. eigenvalues -- 2.24462 2.24967 2.25225 2.25338 2.25417 Alpha virt. eigenvalues -- 2.26026 2.26078 2.26427 2.26442 2.26666 Alpha virt. eigenvalues -- 2.26725 2.26910 2.27080 2.27199 2.27266 Alpha virt. eigenvalues -- 2.27397 2.27717 2.27754 2.27853 2.27921 Alpha virt. eigenvalues -- 2.27957 2.28123 2.28139 2.28339 2.29155 Alpha virt. eigenvalues -- 2.29418 2.29477 2.29841 2.29922 2.30364 Alpha virt. eigenvalues -- 2.30417 2.30808 2.31296 2.31744 2.32141 Alpha virt. eigenvalues -- 2.32242 2.32482 2.33130 2.33181 2.33391 Alpha virt. eigenvalues -- 2.33463 2.34033 2.34460 2.35153 2.35436 Alpha virt. eigenvalues -- 2.35989 2.36540 2.36651 2.36808 2.37042 Alpha virt. eigenvalues -- 2.37856 2.38195 2.38319 2.38603 2.39269 Alpha virt. eigenvalues -- 2.40143 2.40172 2.40759 2.40942 2.41131 Alpha virt. eigenvalues -- 2.41353 2.41621 2.42074 2.42223 2.42781 Alpha virt. eigenvalues -- 2.42964 2.43630 2.43779 2.45436 2.45466 Alpha virt. eigenvalues -- 2.45696 2.45717 2.45897 2.46057 2.47404 Alpha virt. eigenvalues -- 2.48515 2.48694 2.48949 2.49129 2.49607 Alpha virt. eigenvalues -- 2.49989 2.50149 2.50193 2.50562 2.51013 Alpha virt. eigenvalues -- 2.51330 2.51366 2.51649 2.51837 2.51933 Alpha virt. eigenvalues -- 2.52001 2.52413 2.53230 2.53369 2.53725 Alpha virt. eigenvalues -- 2.53755 2.53811 2.54132 2.54442 2.54707 Alpha virt. eigenvalues -- 2.54903 2.55048 2.55381 2.55407 2.55682 Alpha virt. eigenvalues -- 2.55775 2.56031 2.56248 2.56626 2.57005 Alpha virt. eigenvalues -- 2.57304 2.57589 2.57643 2.57731 2.58127 Alpha virt. eigenvalues -- 2.58310 2.58479 2.58650 2.58868 2.59069 Alpha virt. eigenvalues -- 2.59291 2.59809 2.59898 2.59989 2.60059 Alpha virt. eigenvalues -- 2.60084 2.60682 2.60776 2.60990 2.61156 Alpha virt. eigenvalues -- 2.61340 2.61465 2.61791 2.61893 2.61935 Alpha virt. eigenvalues -- 2.62521 2.62701 2.62751 2.62909 2.63011 Alpha virt. eigenvalues -- 2.63522 2.63661 2.64105 2.64433 2.64670 Alpha virt. eigenvalues -- 2.65407 2.65649 2.65718 2.66139 2.66399 Alpha virt. eigenvalues -- 2.66566 2.66648 2.66725 2.66749 2.67299 Alpha virt. eigenvalues -- 2.67546 2.67614 2.67709 2.68542 2.68954 Alpha virt. eigenvalues -- 2.69020 2.69595 2.70254 2.70494 2.70550 Alpha virt. eigenvalues -- 2.70801 2.71106 2.71269 2.71941 2.72118 Alpha virt. eigenvalues -- 2.73362 2.73368 2.73620 2.73770 2.73947 Alpha virt. eigenvalues -- 2.74013 2.74147 2.74194 2.74338 2.74393 Alpha virt. eigenvalues -- 2.74757 2.74962 2.75593 2.76297 2.76346 Alpha virt. eigenvalues -- 2.76419 2.76585 2.76904 2.77206 2.77312 Alpha virt. eigenvalues -- 2.77590 2.77892 2.78085 2.78227 2.78312 Alpha virt. eigenvalues -- 2.79072 2.79279 2.79387 2.79704 2.79773 Alpha virt. eigenvalues -- 2.79805 2.80171 2.80250 2.80513 2.80589 Alpha virt. eigenvalues -- 2.80912 2.81077 2.81102 2.81366 2.81570 Alpha virt. eigenvalues -- 2.81724 2.81983 2.82142 2.82182 2.82327 Alpha virt. eigenvalues -- 2.82339 2.82768 2.83274 2.83405 2.83517 Alpha virt. eigenvalues -- 2.83777 2.84071 2.84419 2.84475 2.84963 Alpha virt. eigenvalues -- 2.86301 2.86547 2.86740 2.86805 2.87210 Alpha virt. eigenvalues -- 2.87371 2.87960 2.88066 2.88497 2.88826 Alpha virt. eigenvalues -- 2.88900 2.89101 2.89199 2.89628 2.90079 Alpha virt. eigenvalues -- 2.90319 2.90531 2.91047 2.91708 2.92004 Alpha virt. eigenvalues -- 2.92291 2.92345 2.92588 2.92629 2.92692 Alpha virt. eigenvalues -- 2.92943 2.93326 2.93438 2.93533 2.93978 Alpha virt. eigenvalues -- 2.94047 2.94334 2.94460 2.94971 2.95125 Alpha virt. eigenvalues -- 2.95541 2.95846 2.95996 2.96214 2.97560 Alpha virt. eigenvalues -- 2.98197 2.98414 2.99326 2.99562 3.02215 Alpha virt. eigenvalues -- 3.02348 3.02954 3.03628 3.03659 3.04363 Alpha virt. eigenvalues -- 3.05066 3.05189 3.05353 3.05502 3.06724 Alpha virt. eigenvalues -- 3.07120 3.07405 3.07649 3.10939 3.11111 Alpha virt. eigenvalues -- 3.12423 3.13777 3.14280 3.14685 3.15653 Alpha virt. eigenvalues -- 3.16909 3.16987 3.17313 3.17397 3.18157 Alpha virt. eigenvalues -- 3.20972 3.21437 3.21776 3.22286 3.22850 Alpha virt. eigenvalues -- 3.24062 3.24963 3.25099 3.27854 3.28982 Alpha virt. eigenvalues -- 3.29379 3.30526 3.30684 3.32085 3.32234 Alpha virt. eigenvalues -- 3.32348 3.32361 3.34392 3.34767 3.35363 Alpha virt. eigenvalues -- 3.36915 3.37039 3.37307 3.37614 3.38916 Alpha virt. eigenvalues -- 3.40103 3.40658 3.43418 3.44231 3.47354 Alpha virt. eigenvalues -- 3.49170 3.49260 3.52000 3.52162 3.56780 Alpha virt. eigenvalues -- 3.57147 3.58335 3.58995 3.60359 3.60392 Alpha virt. eigenvalues -- 3.66368 3.66900 3.68736 4.05618 4.05656 Alpha virt. eigenvalues -- 4.06247 4.06287 4.06304 4.06332 4.06386 Alpha virt. eigenvalues -- 4.06816 4.06834 4.07171 4.07409 4.07597 Alpha virt. eigenvalues -- 4.07651 4.07667 4.07687 4.07776 4.07822 Alpha virt. eigenvalues -- 4.08454 4.08608 4.08907 4.08929 4.09469 Alpha virt. eigenvalues -- 4.09488 4.09872 4.10882 4.10938 4.11003 Alpha virt. eigenvalues -- 4.11305 4.11488 4.12359 4.12506 4.12599 Alpha virt. eigenvalues -- 4.12918 4.13191 4.13250 4.13821 4.13867 Alpha virt. eigenvalues -- 4.13876 4.14312 4.14344 4.14520 4.14741 Alpha virt. eigenvalues -- 4.15512 4.15818 4.16333 4.16375 4.16389 Alpha virt. eigenvalues -- 4.16680 4.16918 4.17644 4.19007 4.19806 Alpha virt. eigenvalues -- 4.21404 4.22276 4.22296 4.23166 4.23472 Alpha virt. eigenvalues -- 4.23631 4.23649 4.23727 4.24854 4.26466 Alpha virt. eigenvalues -- 4.30911 4.32320 4.32471 4.33461 4.33594 Alpha virt. eigenvalues -- 4.33730 4.34006 4.34048 4.34222 4.36403 Alpha virt. eigenvalues -- 4.36448 4.37014 4.37481 4.37761 4.38132 Alpha virt. eigenvalues -- 4.38179 4.38797 4.39033 4.39315 4.40236 Alpha virt. eigenvalues -- 4.40526 4.40866 4.41864 4.42059 4.42906 Alpha virt. eigenvalues -- 4.43204 4.43743 4.44062 4.46977 4.47378 Alpha virt. eigenvalues -- 4.47438 4.47574 4.47638 4.50153 4.50286 Alpha virt. eigenvalues -- 4.50756 4.51264 4.52926 4.55866 4.55967 Alpha virt. eigenvalues -- 4.56205 4.57089 4.59739 4.59765 4.59834 Alpha virt. eigenvalues -- 4.60100 4.60669 4.66719 4.66921 4.69804 Alpha virt. eigenvalues -- 4.71134 4.71588 4.71660 4.71923 4.77424 Alpha virt. eigenvalues -- 4.77595 4.81869 4.83945 4.84415 4.88224 Alpha virt. eigenvalues -- 4.89224 4.94594 4.96919 4.96954 5.07025 Alpha virt. eigenvalues -- 5.08463 5.08835 5.20694 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.046082 2 C 0.002481 3 C 0.049453 4 C -0.000155 5 C 0.004678 6 C -0.001650 7 C 0.003489 8 C -0.001557 9 C 0.001363 10 C 0.000082 11 C 0.000333 12 C 0.043990 13 C 0.000261 14 C 0.049618 15 C 0.003198 16 C 0.006566 17 C -0.008715 18 C 0.005245 19 C -0.006782 20 C 0.004178 21 C -0.002139 22 C 0.002844 23 C -0.001543 24 C 0.002670 25 C -0.001129 26 C 0.000269 27 C 0.045936 28 C 0.001386 29 C 0.048626 30 C -0.003798 31 C 0.005617 32 C -0.040259 33 C 0.011521 34 C 0.093404 35 C -0.008132 36 C -0.040970 37 C 0.024326 38 C -0.007106 39 C 0.012351 40 C -0.001583 41 C 0.002844 42 C 0.001353 43 C 0.001340 44 C 0.046563 45 C 0.002556 46 C 0.047888 47 C 0.000429 48 C 0.004276 49 C -0.001965 50 C 0.003174 51 C 0.003466 52 C 0.001943 53 C 0.089859 54 C 0.064833 55 C -0.008135 56 C 0.022551 57 C -0.000055 58 C 0.004483 59 C 0.002319 60 C 0.003443 61 C 0.004072 62 C 0.045522 63 C 0.002316 64 C 0.048410 65 C 0.001314 66 C 0.004099 67 C -0.001205 68 C 0.002706 69 C -0.000910 70 C 0.001596 71 C 0.000127 72 C 0.001323 73 C 0.003607 74 C -0.015007 75 C -0.040007 76 C 0.080693 77 C 0.003807 78 C -0.002193 79 C 0.002630 80 C 0.004555 81 C 0.004590 82 C -0.000862 83 C 0.002130 84 C -0.001648 85 C 0.000956 86 C -0.003770 87 C 0.001298 88 C 0.000171 89 C 0.011380 90 C 0.006579 91 C 0.000469 92 C 0.001507 93 C 0.001379 94 C 0.003153 95 C 0.005556 96 C 0.002563 97 C 0.002698 98 C 0.004226 99 C 0.046198 100 C 0.049130 101 C 0.045670 102 C 0.048365 103 C 0.046613 104 C 0.047860 105 C 0.045980 106 C 0.048618 107 C 0.043936 108 C 0.049539 109 C -0.189953 110 H 0.136544 111 C -0.187197 112 H 0.138020 113 C -0.188621 114 H 0.137057 115 C -0.189913 116 H 0.136532 117 C -0.188422 118 H 0.136958 119 C -0.191237 120 H 0.135674 121 C -0.188480 122 H 0.136013 123 C -0.189557 124 H 0.136929 125 C -0.188575 126 H 0.136720 127 C -0.189659 128 H 0.137554 129 C -0.188655 130 H 0.136609 131 C -0.191318 132 H 0.135557 133 C -0.189561 134 H 0.137463 135 C -0.188399 136 H 0.136957 137 C -0.187431 138 H 0.137851 139 C -0.189894 140 H 0.136514 141 C -0.189873 142 H 0.136572 143 C -0.188634 144 H 0.137044 145 C -0.189525 146 H 0.136832 147 C -0.188493 148 H 0.135926 149 C -0.040302 150 C -0.397222 151 H 0.035076 152 H 0.151174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046082 2 C 0.002481 3 C 0.049453 4 C -0.000155 5 C 0.004678 6 C -0.001650 7 C 0.003489 8 C -0.001557 9 C 0.001363 10 C 0.000082 11 C 0.000333 12 C 0.043990 13 C 0.000261 14 C 0.049618 15 C 0.003198 16 C 0.006566 17 C -0.008715 18 C 0.005245 19 C -0.006782 20 C 0.004178 21 C -0.002139 22 C 0.002844 23 C -0.001543 24 C 0.002670 25 C -0.001129 26 C 0.000269 27 C 0.045936 28 C 0.001386 29 C 0.048626 30 C -0.003798 31 C 0.005617 32 C -0.040259 33 C 0.011521 34 C 0.093404 35 C -0.008132 36 C -0.040970 37 C 0.024326 38 C -0.007106 39 C 0.012351 40 C -0.001583 41 C 0.002844 42 C 0.001353 43 C 0.001340 44 C 0.046563 45 C 0.002556 46 C 0.047888 47 C 0.000429 48 C 0.004276 49 C -0.001965 50 C 0.003174 51 C 0.003466 52 C 0.001943 53 C 0.089859 54 C 0.064833 55 C -0.008135 56 C 0.022551 57 C -0.000055 58 C 0.004483 59 C 0.002319 60 C 0.003443 61 C 0.004072 62 C 0.045522 63 C 0.002316 64 C 0.048410 65 C 0.001314 66 C 0.004099 67 C -0.001205 68 C 0.002706 69 C -0.000910 70 C 0.001596 71 C 0.000127 72 C 0.001323 73 C 0.003607 74 C -0.015007 75 C -0.040007 76 C 0.080693 77 C 0.003807 78 C -0.002193 79 C 0.002630 80 C 0.004555 81 C 0.004590 82 C -0.000862 83 C 0.002130 84 C -0.001648 85 C 0.000956 86 C -0.003770 87 C 0.001298 88 C 0.000171 89 C 0.011380 90 C 0.006579 91 C 0.000469 92 C 0.001507 93 C 0.001379 94 C 0.003153 95 C 0.005556 96 C 0.002563 97 C 0.002698 98 C 0.004226 99 C 0.046198 100 C 0.049130 101 C 0.045670 102 C 0.048365 103 C 0.046613 104 C 0.047860 105 C 0.045980 106 C 0.048618 107 C 0.043936 108 C 0.049539 109 C -0.053409 111 C -0.049177 113 C -0.051564 115 C -0.053382 117 C -0.051464 119 C -0.055563 121 C -0.052467 123 C -0.052628 125 C -0.051855 127 C -0.052104 129 C -0.052046 131 C -0.055760 133 C -0.052099 135 C -0.051442 137 C -0.049580 139 C -0.053379 141 C -0.053302 143 C -0.051591 145 C -0.052693 147 C -0.052567 149 C 0.110871 150 C -0.362147 APT charges: 1 1 C -0.017401 2 C -0.353374 3 C -0.012976 4 C -0.140948 5 C -0.365429 6 C -0.108482 7 C -0.141632 8 C -0.168915 9 C -0.113884 10 C -0.149266 11 C -0.172570 12 C -0.016337 13 C -0.346921 14 C -0.022342 15 C -0.099168 16 C -0.361659 17 C -0.112971 18 C -0.183818 19 C -0.157944 20 C -0.114380 21 C -0.151681 22 C -0.166317 23 C -0.169140 24 C -0.153975 25 C -0.110155 26 C -0.172702 27 C -0.007166 28 C -0.357737 29 C -0.007875 30 C -0.171739 31 C -0.352518 32 C -0.102629 33 C -0.111124 34 C 0.071914 35 C -0.257701 36 C 0.012935 37 C -0.283163 38 C -0.159051 39 C -0.136873 40 C -0.109124 41 C -0.165979 42 C -0.137649 43 C -0.114001 44 C -0.009448 45 C -0.358858 46 C -0.010544 47 C -0.139095 48 C -0.360192 49 C -0.110762 50 C -0.145208 51 C -0.199205 52 C -0.119024 53 C -0.276583 54 C -0.024083 55 C -0.117884 56 C -0.273162 57 C -0.140880 58 C -0.113856 59 C -0.358122 60 C -0.141050 61 C -0.362911 62 C -0.002926 63 C -0.357674 64 C -0.014276 65 C -0.138024 66 C -0.362765 67 C -0.109993 68 C -0.139592 69 C -0.160591 70 C -0.112292 71 C -0.138981 72 C -0.162691 73 C -0.196779 74 C -0.080319 75 C -0.105670 76 C -0.286111 77 C -0.099669 78 C -0.239343 79 C -0.354327 80 C -0.182268 81 C -0.365025 82 C -0.161045 83 C -0.154091 84 C -0.110474 85 C -0.163291 86 C -0.170242 87 C -0.123236 88 C -0.347611 89 C -0.111947 90 C -0.361667 91 C -0.138247 92 C -0.112967 93 C -0.357602 94 C -0.144959 95 C -0.353280 96 C -0.359175 97 C -0.139269 98 C -0.360523 99 C -0.018519 100 C -0.013953 101 C -0.004653 102 C -0.014415 103 C -0.009828 104 C -0.010930 105 C -0.007560 106 C -0.009754 107 C -0.017814 108 C -0.023299 109 C -0.489482 110 H 1.358133 111 C -0.486097 112 H 1.363469 113 C -0.488270 114 H 1.360372 115 C -0.489025 116 H 1.358808 117 C -0.488638 118 H 1.359304 119 C -0.495603 120 H 1.357357 121 C -0.488763 122 H 1.355274 123 C -0.487533 124 H 1.358605 125 C -0.488563 126 H 1.358731 127 C -0.492179 128 H 1.360832 129 C -0.487120 130 H 1.358540 131 C -0.494195 132 H 1.357150 133 C -0.490476 134 H 1.360590 135 C -0.487902 136 H 1.359396 137 C -0.485416 138 H 1.363186 139 C -0.488292 140 H 1.358850 141 C -0.488715 142 H 1.358289 143 C -0.487671 144 H 1.360443 145 C -0.485673 146 H 1.358342 147 C -0.486991 148 H 1.355095 149 C 1.142268 150 C -0.619509 151 H -0.239391 152 H -0.543133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017401 2 C -0.353374 3 C -0.012976 4 C -0.140948 5 C -0.365429 6 C -0.108482 7 C -0.141632 8 C -0.168915 9 C -0.113884 10 C -0.149266 11 C -0.172570 12 C -0.016337 13 C -0.346921 14 C -0.022342 15 C -0.099168 16 C -0.361659 17 C -0.112971 18 C -0.183818 19 C -0.157944 20 C -0.114380 21 C -0.151681 22 C -0.166317 23 C -0.169140 24 C -0.153975 25 C -0.110155 26 C -0.172702 27 C -0.007166 28 C -0.357737 29 C -0.007875 30 C -0.171739 31 C -0.352518 32 C -0.102629 33 C -0.111124 34 C 0.071914 35 C -0.257701 36 C 0.012935 37 C -0.283163 38 C -0.159051 39 C -0.136873 40 C -0.109124 41 C -0.165979 42 C -0.137649 43 C -0.114001 44 C -0.009448 45 C -0.358858 46 C -0.010544 47 C -0.139095 48 C -0.360192 49 C -0.110762 50 C -0.145208 51 C -0.199205 52 C -0.119024 53 C -0.276583 54 C -0.024083 55 C -0.117884 56 C -0.273162 57 C -0.140880 58 C -0.113856 59 C -0.358122 60 C -0.141050 61 C -0.362911 62 C -0.002926 63 C -0.357674 64 C -0.014276 65 C -0.138024 66 C -0.362765 67 C -0.109993 68 C -0.139592 69 C -0.160591 70 C -0.112292 71 C -0.138981 72 C -0.162691 73 C -0.196779 74 C -0.080319 75 C -0.105670 76 C -0.286111 77 C -0.099669 78 C -0.239343 79 C -0.354327 80 C -0.182268 81 C -0.365025 82 C -0.161045 83 C -0.154091 84 C -0.110474 85 C -0.163291 86 C -0.170242 87 C -0.123236 88 C -0.347611 89 C -0.111947 90 C -0.361667 91 C -0.138247 92 C -0.112967 93 C -0.357602 94 C -0.144959 95 C -0.353280 96 C -0.359175 97 C -0.139269 98 C -0.360523 99 C -0.018519 100 C -0.013953 101 C -0.004653 102 C -0.014415 103 C -0.009828 104 C -0.010930 105 C -0.007560 106 C -0.009754 107 C -0.017814 108 C -0.023299 109 C 0.868651 111 C 0.877372 113 C 0.872102 115 C 0.869783 117 C 0.870666 119 C 0.861753 121 C 0.866511 123 C 0.871072 125 C 0.870168 127 C 0.868653 129 C 0.871420 131 C 0.862955 133 C 0.870115 135 C 0.871493 137 C 0.877770 139 C 0.870558 141 C 0.869574 143 C 0.872772 145 C 0.872669 147 C 0.868105 149 C 0.599135 150 C -0.858900 Electronic spatial extent (au): = 100028.9670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0602 Y= 0.2699 Z= 0.1867 Tot= 0.3337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -570.2514 YY= -717.6115 ZZ= -718.9663 XY= -0.0875 XZ= 0.0101 YZ= 0.0404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 98.6917 YY= -48.6684 ZZ= -50.0233 XY= -0.0875 XZ= 0.0101 YZ= 0.0404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1579 YYY= -9.9682 ZZZ= 2.0460 XYY= -0.0461 XXY= -7.0902 XXZ= 19.8763 XZZ= -0.5659 YZZ= -3.4096 YYZ= -1.0342 XYZ= -0.0857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78465.9351 YYYY= -27109.7137 ZZZZ= -26683.3398 XXXY= -3.4078 XXXZ= -0.5868 YYYX= 2.3952 YYYZ= -7.9139 ZZZX= 0.2042 ZZZY= 3.7082 XXYY= -19349.2379 XXZZ= -19285.1927 YYZZ= -8955.0063 XXYZ= 23.9164 YYXZ= -0.2984 ZZXY= -0.7298 N-N= 2.815404882472D+04 E-N=-6.781081277694D+04 KE= 4.920270324169D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability:8142.467 9.8763060.344 -2.174 7.2793006.249 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000431914 0.000572575 0.000543476 2 6 -0.000869651 0.000577988 -0.000200661 3 6 0.000086430 -0.001020805 0.000403253 4 6 0.000103494 0.000417898 0.000068126 5 6 -0.000280329 -0.000103950 0.000119737 6 6 -0.000245074 -0.000107034 -0.000442413 7 6 0.000157215 -0.000215271 0.000206324 8 6 -0.000135961 -0.000346554 -0.000271879 9 6 0.000089752 0.000372583 0.000285858 10 6 0.000017027 0.000099195 -0.000245444 11 6 -0.000097812 0.000171973 0.000213075 12 6 0.000915453 0.000207119 0.000741475 13 6 -0.000375502 0.000713549 -0.000000028 14 6 0.000331254 -0.000980091 -0.001062408 15 6 -0.000981180 -0.002467374 0.000071523 16 6 0.000061120 -0.001370526 -0.000167653 17 6 0.001074592 -0.001432144 -0.001214477 18 6 -0.000302185 0.001100196 -0.001229431 19 6 -0.000617955 0.000619924 -0.001024337 20 6 -0.000051128 -0.000707634 0.001003681 21 6 -0.000001388 -0.000212088 -0.000769284 22 6 0.000008348 -0.000144115 0.000695946 23 6 0.000074063 -0.000323111 -0.000256266 24 6 0.000017566 0.000645894 0.000280246 25 6 0.000021676 -0.000048570 -0.000124519 26 6 0.000036419 0.000150124 0.000196503 27 6 -0.000145282 -0.000192823 0.000377286 28 6 -0.000027126 -0.000358201 -0.000139000 29 6 -0.000275354 0.000428867 -0.000357613 30 6 0.002262725 -0.001529689 0.000510901 31 6 -0.001757525 0.000693686 0.000370424 32 6 0.011133725 0.002469084 0.006083269 33 6 -0.001805539 0.001715831 -0.000287140 34 6 -0.006589122 -0.000350501 0.024364341 35 6 0.006585041 -0.003569174 -0.003495987 36 6 0.000247166 0.005047248 -0.000670996 37 6 -0.010403639 -0.008113070 0.004133755 38 6 0.000482352 0.000595028 -0.001000041 39 6 0.000088496 -0.000687601 0.001205709 40 6 0.000172748 -0.000008312 -0.000373906 41 6 -0.000009307 -0.000150840 0.000677377 42 6 -0.000033698 -0.000072297 -0.000216389 43 6 -0.000091057 0.000266720 0.000215544 44 6 -0.000088888 -0.000267934 -0.000196408 45 6 -0.000058385 0.000019344 -0.000024184 46 6 -0.000119248 0.000166403 0.000183401 47 6 0.000269425 -0.000276801 -0.000063408 48 6 -0.000348987 -0.000085310 0.000018884 49 6 0.000365219 0.000111428 0.000841051 50 6 0.000225458 0.000173949 -0.000129733 51 6 -0.002956618 0.001328065 0.000424062 52 6 0.000591086 0.001580328 -0.001577025 53 6 -0.017557522 0.012000436 0.006718467 54 6 0.015695500 -0.002040623 0.029391470 55 6 -0.001548574 -0.001500884 -0.001049756 56 6 0.010346582 -0.008568164 0.004933566 57 6 -0.000055963 0.000439040 0.000118020 58 6 0.000049230 -0.000691624 0.000785678 59 6 0.000151289 -0.000165786 -0.000156894 60 6 -0.000063606 -0.000243338 0.000147221 61 6 0.000113570 0.000326684 0.000021420 62 6 -0.000251886 0.000136316 -0.000422654 63 6 -0.000204155 -0.000156105 -0.000155717 64 6 0.000067634 -0.000026099 0.000357547 65 6 0.000085227 -0.000106384 -0.000217953 66 6 -0.000139306 0.000316251 0.000013249 67 6 -0.000017683 -0.000147380 -0.000056355 68 6 0.000040333 0.000103639 0.000107083 69 6 -0.000035126 -0.000203065 -0.000238245 70 6 -0.000008580 0.000372115 0.000130156 71 6 0.000059916 -0.002285327 -0.001632487 72 6 -0.001023830 0.000754923 0.000228133 73 6 0.003071370 0.002084090 0.000635399 74 6 0.000119888 0.003263955 0.000240733 75 6 -0.010610894 0.001073640 0.005659896 76 6 0.019079915 0.014244789 0.006997190 77 6 0.001424252 -0.002459808 -0.000071163 78 6 -0.004608391 -0.003018412 -0.002566430 79 6 0.000709556 0.000564167 -0.000244276 80 6 0.000534851 0.001268501 -0.001348329 81 6 0.000274299 -0.000137166 0.000192441 82 6 0.000024488 -0.000170352 -0.000198705 83 6 -0.000011227 0.000150908 0.000237563 84 6 -0.000312100 0.000066992 0.000661287 85 6 0.000862425 0.000682850 0.000181086 86 6 -0.001924095 -0.001842542 0.000344559 87 6 -0.001050316 0.001532280 -0.001303501 88 6 0.000115612 0.000723374 -0.000033538 89 6 0.002412432 0.001989852 -0.000288597 90 6 -0.000155907 -0.001469662 -0.000175874 91 6 -0.000154979 -0.000256005 -0.000150616 92 6 -0.000068470 0.000255853 0.000194404 93 6 0.000033603 -0.000302381 -0.000099281 94 6 -0.000172984 0.000153924 -0.000054571 95 6 0.001626014 0.000678990 0.000315607 96 6 0.000025899 0.000019726 -0.000007536 97 6 0.000006585 0.000074592 0.000109059 98 6 0.000296900 -0.000076232 0.000008504 99 6 -0.000444130 0.000405527 0.000678105 100 6 -0.000120350 -0.000767876 0.000211884 101 6 0.000129285 0.000203998 -0.000302210 102 6 -0.000068501 -0.000071150 0.000246676 103 6 0.000068056 -0.000182334 -0.000204511 104 6 0.000093261 0.000066699 0.000180231 105 6 0.000132765 -0.000162293 0.000262139 106 6 0.000131202 0.000367307 -0.000212032 107 6 -0.000979416 -0.000065596 0.000605641 108 6 -0.000312569 -0.000701852 -0.000892157 109 6 0.000314531 -0.000120655 -0.000260664 110 1 -0.000051415 -0.000018415 -0.000030480 111 6 -0.000092639 -0.000316620 0.000467705 112 1 -0.000012308 -0.000008141 -0.000048954 113 6 0.000116407 0.000386439 0.000293688 114 1 -0.000037875 -0.000013906 -0.000006970 115 6 0.000356610 -0.000148512 -0.000074218 116 1 -0.000048243 -0.000025758 0.000006987 117 6 0.000201682 0.000291558 -0.000099064 118 1 -0.000040286 -0.000026716 -0.000002382 119 6 0.000858663 -0.000320309 0.000352559 120 1 -0.000098196 -0.000018762 0.000083563 121 6 -0.000042778 0.000153510 -0.000472712 122 1 0.000011351 -0.000017294 -0.000003538 123 6 0.000270009 0.000290920 0.000373728 124 1 -0.000064667 0.000020246 0.000029183 125 6 0.000064574 -0.000125222 -0.000276311 126 1 -0.000036371 0.000009170 0.000005013 127 6 0.000438888 0.000338868 -0.000067261 128 1 -0.000096264 -0.000007112 0.000001426 129 6 0.000036271 0.000026228 -0.000294499 130 1 0.000035378 0.000010956 -0.000007506 131 6 -0.000749048 -0.000403273 0.000172661 132 1 0.000095094 -0.000007105 0.000075286 133 6 -0.000302988 0.000273673 0.000046609 134 1 0.000090161 -0.000016481 -0.000000506 135 6 -0.000148859 0.000240114 -0.000057867 136 1 0.000041192 -0.000021390 0.000003831 137 6 0.000143125 -0.000277081 0.000307821 138 1 0.000012288 -0.000019112 -0.000053192 139 6 -0.000304663 -0.000092522 -0.000118581 140 1 0.000046921 -0.000020733 0.000011021 141 6 -0.000258983 -0.000068786 -0.000225774 142 1 0.000053011 -0.000021317 -0.000023478 143 6 -0.000076934 0.000330408 0.000260914 144 1 0.000037740 -0.000017493 -0.000001939 145 6 -0.000141502 0.000134663 0.000365319 146 1 0.000057891 0.000017770 0.000018742 147 6 0.000183919 0.000246765 -0.000324115 148 1 -0.000015637 -0.000004356 -0.000009419 149 6 -0.003484269 -0.074848714 -0.063450125 150 6 -0.013086263 0.019911831 -0.108749429 151 1 -0.000992051 -0.012522663 0.048879781 152 1 0.003653331 0.055219168 0.045377528 ------------------------------------------------------------------- Cartesian Forces: Max 0.108749429 RMS 0.008580748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041997550 RMS 0.002396452 Search for a saddle point. Step number 1 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11176 0.00621 0.00879 0.01106 0.01112 Eigenvalues --- 0.01131 0.01143 0.01156 0.01227 0.01358 Eigenvalues --- 0.01391 0.01444 0.01445 0.01447 0.01449 Eigenvalues --- 0.01454 0.01480 0.01492 0.01510 0.01517 Eigenvalues --- 0.01521 0.01534 0.01546 0.01564 0.01576 Eigenvalues --- 0.01578 0.01604 0.01654 0.01663 0.01666 Eigenvalues --- 0.01682 0.01712 0.01725 0.01734 0.01739 Eigenvalues --- 0.01747 0.01759 0.01797 0.01807 0.01811 Eigenvalues --- 0.01819 0.01840 0.01841 0.01847 0.01849 Eigenvalues --- 0.01858 0.01862 0.01870 0.01879 0.01880 Eigenvalues --- 0.01884 0.01888 0.01890 0.01893 0.01926 Eigenvalues --- 0.01929 0.01935 0.01946 0.01953 0.01963 Eigenvalues --- 0.01972 0.01984 0.01985 0.01990 0.02005 Eigenvalues --- 0.02023 0.02038 0.02051 0.02075 0.02086 Eigenvalues --- 0.02111 0.02114 0.02117 0.02118 0.02120 Eigenvalues --- 0.02124 0.02128 0.02140 0.02142 0.02148 Eigenvalues --- 0.02149 0.02153 0.02159 0.02194 0.02194 Eigenvalues --- 0.02203 0.02205 0.02207 0.02224 0.02240 Eigenvalues --- 0.02241 0.02245 0.02250 0.02255 0.02264 Eigenvalues --- 0.02275 0.02303 0.02315 0.02319 0.02326 Eigenvalues --- 0.02336 0.02342 0.02371 0.02374 0.02387 Eigenvalues --- 0.02392 0.02398 0.02404 0.02414 0.02423 Eigenvalues --- 0.02429 0.02433 0.02447 0.02468 0.02538 Eigenvalues --- 0.02544 0.02551 0.02574 0.02627 0.02637 Eigenvalues --- 0.02677 0.02685 0.02707 0.02724 0.02725 Eigenvalues --- 0.02793 0.02872 0.02877 0.02883 0.02896 Eigenvalues --- 0.02982 0.03025 0.03097 0.03194 0.03265 Eigenvalues --- 0.03327 0.03562 0.03629 0.03744 0.04060 Eigenvalues --- 0.05067 0.05178 0.06402 0.08835 0.08867 Eigenvalues --- 0.09341 0.10290 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11540 0.11545 0.11611 0.11617 Eigenvalues --- 0.11766 0.11771 0.11836 0.12121 0.12158 Eigenvalues --- 0.12168 0.12180 0.12192 0.12202 0.12265 Eigenvalues --- 0.12266 0.12275 0.12286 0.12941 0.12970 Eigenvalues --- 0.13104 0.13131 0.13271 0.13307 0.13312 Eigenvalues --- 0.13357 0.13401 0.13510 0.13577 0.13841 Eigenvalues --- 0.13910 0.13927 0.13949 0.13967 0.13974 Eigenvalues --- 0.14057 0.14243 0.14299 0.14330 0.14458 Eigenvalues --- 0.14873 0.14939 0.14975 0.15031 0.15037 Eigenvalues --- 0.15065 0.15094 0.15182 0.15360 0.15486 Eigenvalues --- 0.15517 0.15815 0.15860 0.15903 0.16089 Eigenvalues --- 0.16101 0.16106 0.16152 0.16220 0.16303 Eigenvalues --- 0.16318 0.16582 0.16606 0.16680 0.16727 Eigenvalues --- 0.16925 0.17023 0.17072 0.17078 0.17148 Eigenvalues --- 0.17291 0.17497 0.17540 0.17732 0.17773 Eigenvalues --- 0.17841 0.17875 0.17893 0.17946 0.17978 Eigenvalues --- 0.18198 0.18216 0.18249 0.18282 0.18335 Eigenvalues --- 0.18344 0.18374 0.18378 0.18427 0.18482 Eigenvalues --- 0.18545 0.18779 0.18928 0.18968 0.19243 Eigenvalues --- 0.19356 0.19627 0.19854 0.20062 0.20198 Eigenvalues --- 0.20259 0.20296 0.20529 0.20696 0.20745 Eigenvalues --- 0.20816 0.20915 0.21038 0.21080 0.21097 Eigenvalues --- 0.21237 0.21407 0.21498 0.21548 0.21562 Eigenvalues --- 0.21707 0.21805 0.21835 0.21857 0.21991 Eigenvalues --- 0.22179 0.22213 0.22254 0.22259 0.22437 Eigenvalues --- 0.22899 0.23208 0.23256 0.23523 0.23669 Eigenvalues --- 0.23700 0.23742 0.23860 0.24002 0.24175 Eigenvalues --- 0.24589 0.24848 0.24898 0.25604 0.25730 Eigenvalues --- 0.25784 0.26062 0.26166 0.26339 0.26375 Eigenvalues --- 0.26419 0.26475 0.26540 0.26647 0.26695 Eigenvalues --- 0.26708 0.26768 0.26968 0.27015 0.27055 Eigenvalues --- 0.27202 0.27287 0.27499 0.27611 0.27829 Eigenvalues --- 0.27896 0.27906 0.28005 0.28040 0.28083 Eigenvalues --- 0.28195 0.28335 0.28368 0.28465 0.28507 Eigenvalues --- 0.28578 0.28731 0.28745 0.28750 0.28795 Eigenvalues --- 0.29578 0.29687 0.29783 0.29843 0.29850 Eigenvalues --- 0.30217 0.30236 0.30268 0.30525 0.30551 Eigenvalues --- 0.30706 0.31275 0.31630 0.31757 0.32002 Eigenvalues --- 0.32192 0.32207 0.32225 0.32587 0.32627 Eigenvalues --- 0.32821 0.32987 0.33093 0.33178 0.33241 Eigenvalues --- 0.33813 0.33949 0.33979 0.34024 0.34062 Eigenvalues --- 0.34608 0.34646 0.34649 0.34939 0.35087 Eigenvalues --- 0.35306 0.35440 0.35508 0.35579 0.35673 Eigenvalues --- 0.35856 0.36105 0.36113 0.36118 0.36164 Eigenvalues --- 0.36180 0.36180 0.36194 0.36306 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36427 0.36449 Eigenvalues --- 0.36453 0.36576 0.36583 0.36608 0.36611 Eigenvalues --- 0.36709 0.36867 0.37005 0.37024 0.37749 Eigenvalues --- 0.37779 0.37788 0.37879 0.38293 0.38501 Eigenvalues --- 0.38554 0.38611 0.38635 0.38690 0.38829 Eigenvalues --- 0.38906 0.39109 0.39148 0.39458 0.39522 Eigenvalues --- 0.39604 0.39705 0.39737 0.39978 0.40165 Eigenvalues --- 0.40266 0.40341 0.40784 0.40831 0.40886 Eigenvalues --- 0.40986 0.41010 0.41075 0.41147 0.41158 Eigenvalues --- 0.41303 0.41317 0.41323 0.41595 0.41747 Eigenvalues --- 0.41776 0.41787 0.41926 0.41962 0.42718 Eigenvalues --- 0.42978 0.43010 0.43150 0.43200 0.43297 Eigenvalues --- 0.43326 0.43462 0.43546 0.45053 0.45965 Eigenvalues --- 0.48295 0.48307 0.48370 0.48401 0.49479 Eigenvalues --- 0.49680 0.49688 0.49762 0.49778 0.49790 Eigenvectors required to have negative eigenvalues: R207 R206 R209 R208 D390 1 0.48216 0.46055 -0.43536 0.34949 -0.17412 D394 D260 D256 A397 D255 1 -0.16945 0.16213 0.16150 -0.12033 -0.10748 RFO step: Lambda0=2.794779507D-02 Lambda=-3.05938852D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.00963795 RMS(Int)= 0.00035298 Iteration 2 RMS(Cart)= 0.00027711 RMS(Int)= 0.00017293 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00017293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74485 -0.00040 0.00000 0.00243 0.00238 2.74723 R2 2.67785 -0.00019 0.00000 -0.00128 -0.00126 2.67658 R3 2.70170 0.00003 0.00000 -0.00132 -0.00134 2.70036 R4 2.67782 0.00089 0.00000 -0.00010 -0.00014 2.67768 R5 2.71767 -0.00041 0.00000 -0.00162 -0.00167 2.71600 R6 2.71110 -0.00035 0.00000 0.00144 0.00146 2.71256 R7 2.70171 0.00011 0.00000 -0.00107 -0.00108 2.70063 R8 2.71126 -0.00053 0.00000 -0.00058 -0.00062 2.71064 R9 2.67625 0.00013 0.00000 0.00022 0.00022 2.67647 R10 2.70090 0.00007 0.00000 0.00013 0.00016 2.70105 R11 2.67785 0.00008 0.00000 0.00056 0.00056 2.67841 R12 2.70080 -0.00008 0.00000 -0.00093 -0.00096 2.69984 R13 2.71368 -0.00061 0.00000 0.00023 0.00026 2.71394 R14 2.67976 -0.00027 0.00000 0.00025 0.00025 2.68000 R15 2.71110 -0.00005 0.00000 0.00072 0.00073 2.71183 R16 2.67969 0.00016 0.00000 -0.00019 -0.00020 2.67949 R17 2.71314 -0.00064 0.00000 -0.00054 -0.00050 2.71265 R18 2.70455 0.00014 0.00000 0.00049 0.00049 2.70504 R19 2.70065 0.00014 0.00000 -0.00016 -0.00016 2.70049 R20 2.70465 0.00010 0.00000 0.00038 0.00037 2.70502 R21 2.70465 0.00014 0.00000 0.00031 0.00032 2.70496 R22 2.68754 -0.00062 0.00000 -0.00083 -0.00079 2.68674 R23 2.67970 0.00038 0.00000 0.00010 0.00011 2.67980 R24 2.74513 -0.00070 0.00000 0.00156 0.00152 2.74665 R25 2.67774 0.00085 0.00000 0.00046 0.00042 2.67816 R26 2.70183 0.00007 0.00000 -0.00151 -0.00151 2.70031 R27 2.67789 0.00045 0.00000 0.00002 0.00004 2.67793 R28 2.71748 -0.00197 0.00000 -0.00091 -0.00096 2.71653 R29 2.71101 -0.00058 0.00000 0.00116 0.00114 2.71216 R30 2.70136 0.00042 0.00000 -0.00038 -0.00040 2.70097 R31 2.71115 -0.00009 0.00000 0.00136 0.00137 2.71251 R32 2.67615 -0.00058 0.00000 0.00129 0.00120 2.67735 R33 2.70070 -0.00245 0.00000 -0.00496 -0.00489 2.69581 R34 2.70079 -0.00053 0.00000 -0.00388 -0.00397 2.69682 R35 2.71379 -0.00001 0.00000 -0.00034 -0.00033 2.71347 R36 2.67973 0.00279 0.00000 0.00613 0.00623 2.68596 R37 2.67986 -0.00085 0.00000 -0.00170 -0.00176 2.67809 R38 2.71321 -0.00050 0.00000 -0.00132 -0.00129 2.71192 R39 2.70481 -0.00106 0.00000 0.00213 0.00211 2.70692 R40 2.70471 -0.00042 0.00000 -0.00030 -0.00032 2.70438 R41 2.68788 -0.00088 0.00000 -0.00158 -0.00154 2.68634 R42 2.70471 -0.00036 0.00000 -0.00027 -0.00029 2.70442 R43 2.70455 0.00011 0.00000 0.00030 0.00029 2.70484 R44 2.71314 -0.00064 0.00000 -0.00051 -0.00047 2.71267 R45 2.67969 0.00013 0.00000 -0.00011 -0.00011 2.67958 R46 2.67970 0.00031 0.00000 0.00014 0.00013 2.67983 R47 2.71344 -0.00046 0.00000 0.00000 0.00001 2.71345 R48 2.70073 0.00002 0.00000 -0.00016 -0.00015 2.70058 R49 2.74506 0.00021 0.00000 0.00089 0.00089 2.74595 R50 2.67784 0.00035 0.00000 -0.00010 -0.00009 2.67775 R51 2.70161 0.00028 0.00000 -0.00014 -0.00014 2.70148 R52 2.67801 0.00021 0.00000 0.00094 0.00093 2.67894 R53 2.71749 0.00046 0.00000 0.00059 0.00055 2.71804 R54 2.71117 0.00004 0.00000 0.00040 0.00037 2.71155 R55 2.70175 0.00075 0.00000 -0.00044 -0.00044 2.70131 R56 2.71120 -0.00072 0.00000 -0.00035 -0.00035 2.71086 R57 2.67653 -0.00046 0.00000 0.00213 0.00209 2.67862 R58 2.70074 0.00032 0.00000 -0.00168 -0.00178 2.69896 R59 2.70066 -0.00141 0.00000 -0.00504 -0.00497 2.69570 R60 2.71351 -0.00593 0.00000 0.00646 0.00639 2.71990 R61 2.67963 0.00758 0.00000 0.00256 0.00256 2.68219 R62 2.67975 0.00415 0.00000 -0.00582 -0.00578 2.67397 R63 2.71312 -0.00532 0.00000 -0.01338 -0.01327 2.69984 R64 2.78913 -0.01309 0.00000 0.00344 0.00382 2.79295 R65 2.70472 -0.00547 0.00000 0.00136 0.00124 2.70596 R66 2.68784 -0.00048 0.00000 -0.00362 -0.00356 2.68428 R67 2.70472 -0.00441 0.00000 0.00106 0.00091 2.70563 R68 2.70481 -0.00119 0.00000 0.00147 0.00145 2.70626 R69 2.71321 -0.00039 0.00000 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-0.00921 0.00000 -0.03172 -0.03173 -2.53285 D753 -0.19050 -0.00026 0.00000 -0.01671 -0.01617 -0.20668 D754 1.84065 -0.00530 0.00000 -0.04479 -0.04473 1.79593 D755 1.91034 -0.00241 0.00000 -0.03034 -0.03082 1.87953 D756 -2.01524 0.00273 0.00000 0.03532 0.03483 -1.98041 D757 -3.09507 -0.00071 0.00000 -0.00859 -0.00888 -3.10395 Item Value Threshold Converged? Maximum Force 0.041998 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.200882 0.001800 NO RMS Displacement 0.009582 0.001200 NO Predicted change in Energy=-1.910375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.164799 3.294881 1.073568 2 6 0 -4.939670 2.004587 2.774770 3 6 0 -6.162318 2.567913 2.332519 4 6 0 -3.694284 -0.019194 3.420172 5 6 0 -4.938606 0.691829 3.359863 6 6 0 -2.459776 -2.037104 2.784992 7 6 0 -3.694575 -1.404701 3.126315 8 6 0 -1.236593 -3.292310 1.064945 9 6 0 -2.460313 -2.998649 1.718232 10 6 0 0.000129 -3.283178 -1.065062 11 6 0 -1.236810 -3.442957 -0.362599 12 6 0 -6.165690 2.028499 -2.820360 13 6 0 -4.943842 3.249280 -1.066801 14 6 0 -6.166356 2.998974 -1.738353 15 6 0 -3.698859 3.237017 1.059430 16 6 0 -4.943775 3.397219 0.363090 17 6 0 -2.460065 2.009390 2.778198 18 6 0 -3.695389 2.526732 2.285311 19 6 0 -1.235666 -0.012650 3.439985 20 6 0 -2.459304 0.698171 3.363459 21 6 0 0.000132 -2.036569 2.774067 22 6 0 -1.235812 -1.416713 3.143197 23 6 0 1.236849 -3.292038 1.064919 24 6 0 0.000161 -2.988998 1.718757 25 6 0 2.461327 -3.291892 -1.062163 26 6 0 1.237052 -3.442903 -0.362615 27 6 0 -6.162698 -2.063853 -2.815438 28 6 0 -4.940645 -0.019633 -3.432939 29 6 0 -6.163372 -0.736530 -3.406788 30 6 0 -3.698387 2.000784 -2.765292 31 6 0 -4.941452 1.387422 -3.134661 32 6 0 -2.466520 3.269209 -1.067254 33 6 0 -3.697789 2.951015 -1.713500 34 6 0 -1.246023 3.275512 1.068173 35 6 0 -2.465753 3.415244 0.364626 36 6 0 0.000005 2.006092 2.777990 37 6 0 -1.235485 2.547352 2.297336 38 6 0 1.235614 -0.012040 3.439798 39 6 0 -0.000008 0.706503 3.351377 40 6 0 2.459880 -2.036196 2.784571 41 6 0 1.235918 -1.416238 3.143005 42 6 0 3.696055 -3.270377 1.053689 43 6 0 2.460554 -2.997917 1.718126 44 6 0 -6.162474 -3.325527 1.078394 45 6 0 -4.940314 -3.282459 -1.056195 46 6 0 -6.162965 -3.476851 -0.366651 47 6 0 -3.696203 -2.023791 -2.769698 48 6 0 -4.940270 -2.563295 -2.301505 49 6 0 -2.461347 -0.016348 -3.437825 50 6 0 -3.696547 -0.729059 -3.344393 51 6 0 -1.237800 2.006242 -2.774473 52 6 0 -2.462963 1.387990 -3.136839 53 6 0 -1.237917 2.966231 -1.710139 54 6 0 1.245371 3.279070 1.068262 55 6 0 2.459202 2.011224 2.778450 56 6 0 1.234665 2.549833 2.298528 57 6 0 3.694017 -0.017818 3.419715 58 6 0 2.458880 0.699550 3.363013 59 6 0 4.939039 -2.028795 2.780651 60 6 0 3.694563 -1.403309 3.125856 61 6 0 4.939706 -2.990939 1.711950 62 6 0 -6.161169 -0.014551 3.483379 63 6 0 -4.939051 -2.030215 2.780855 64 6 0 -6.161582 -1.435462 3.180454 65 6 0 -3.695746 -3.271107 1.053689 66 6 0 -4.939532 -2.992047 1.711918 67 6 0 -2.461063 -3.291919 -1.062148 68 6 0 -3.696134 -3.419308 -0.354803 69 6 0 -1.237003 -2.041830 -2.784565 70 6 0 -2.461395 -2.572666 -2.305063 71 6 0 0.000182 -0.012259 -3.426236 72 6 0 -1.237282 -0.728891 -3.364416 73 6 0 1.238378 2.005279 -2.774613 74 6 0 0.000169 1.375779 -3.122562 75 6 0 2.467469 3.267233 -1.066383 76 6 0 1.238643 2.964166 -1.709547 77 6 0 3.699239 3.238065 1.059534 78 6 0 2.466020 3.415938 0.364120 79 6 0 4.939314 2.006173 2.775124 80 6 0 3.695271 2.528467 2.285620 81 6 0 4.938292 0.693216 3.359989 82 6 0 1.237213 -2.042084 -2.784674 83 6 0 0.000114 -2.570776 -2.295467 84 6 0 2.461824 -0.016930 -3.437990 85 6 0 1.237492 -0.729149 -3.364603 86 6 0 3.699250 1.999663 -2.764794 87 6 0 2.463523 1.387034 -3.136755 88 6 0 4.944584 3.248471 -1.066587 89 6 0 3.698860 2.949448 -1.712971 90 6 0 4.944127 3.397415 0.363163 91 6 0 3.696651 -2.024344 -2.769872 92 6 0 2.461633 -2.572979 -2.305127 93 6 0 4.941265 -0.020440 -3.433068 94 6 0 3.697099 -0.729753 -3.344627 95 6 0 4.942197 1.386561 -3.134378 96 6 0 4.940668 -3.282532 -1.055997 97 6 0 3.696477 -3.419102 -0.354699 98 6 0 4.940660 -2.563820 -2.301564 99 6 0 6.165126 3.295368 1.073834 100 6 0 6.162236 2.569181 2.332800 101 6 0 6.160802 -0.013166 3.483484 102 6 0 6.161467 -1.433882 3.180369 103 6 0 6.162733 -3.324490 1.078638 104 6 0 6.163302 -3.476503 -0.366228 105 6 0 6.163179 -2.064473 -2.815454 106 6 0 6.163937 -0.737338 -3.406787 107 6 0 6.166504 2.027551 -2.819675 108 6 0 6.167212 2.997931 -1.737993 109 6 0 -7.357670 -2.138922 2.836813 110 1 0 -8.305806 -1.844329 3.276073 111 6 0 -7.356190 0.768561 3.456391 112 1 0 -8.304367 0.321374 3.738820 113 6 0 -7.357989 -3.057258 1.814678 114 1 0 -8.306418 -3.462616 1.475801 115 6 0 -7.358956 -3.366946 -1.142076 116 1 0 -8.307307 -3.692956 -0.726131 117 6 0 -7.358569 -2.680336 -2.332235 118 1 0 -8.306852 -2.483224 -2.822702 119 6 0 -7.359908 0.033464 -3.543895 120 1 0 -8.307581 -0.463587 -3.726766 121 6 0 -7.360333 1.377506 -3.257301 122 1 0 -8.309151 1.904187 -3.222018 123 6 0 -7.361949 3.363582 -1.045182 124 1 0 -8.310816 3.380612 -1.572469 125 6 0 -7.361289 3.507186 0.321708 126 1 0 -8.309603 3.634107 0.834833 127 6 0 -7.357087 2.024249 2.897600 128 1 0 -8.305514 2.532695 2.754260 129 6 0 7.361899 3.507309 0.321945 130 1 0 8.310064 3.634697 0.835220 131 6 0 7.360698 0.032684 -3.543680 132 1 0 8.308285 -0.464456 -3.726745 133 6 0 7.357056 2.025565 2.898292 134 1 0 8.305447 2.534138 2.755201 135 6 0 7.359109 -2.680874 -2.332016 136 1 0 8.307392 -2.483958 -2.822554 137 6 0 7.356010 0.770026 3.456988 138 1 0 8.304043 0.322802 3.739834 139 6 0 7.359421 -3.366971 -1.141648 140 1 0 8.307713 -3.692891 -0.725498 141 6 0 7.357726 -2.137332 2.836912 142 1 0 8.305770 -1.842684 3.276331 143 6 0 7.358221 -3.055842 1.815007 144 1 0 8.306699 -3.461298 1.476386 145 6 0 7.362820 3.363022 -1.044747 146 1 0 8.311725 3.380083 -1.571962 147 6 0 7.361264 1.376522 -3.256834 148 1 0 8.310067 1.903230 -3.221585 149 6 0 -0.000838 3.354905 -1.082689 150 6 0 -0.007222 3.673972 0.367476 151 1 0 -0.048977 5.144188 0.294400 152 1 0 -0.009204 4.752346 -0.598249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265631 0.0115034 0.0114789 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28155.6834942831 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.62D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003370 0.000014 0.000045 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -4967.22303151 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245318 0.000467560 0.000574550 2 6 -0.000316831 0.000361020 -0.000012999 3 6 0.000002258 -0.000552376 0.000072500 4 6 0.000022180 0.000323277 -0.000004223 5 6 -0.000120487 -0.000145857 0.000095480 6 6 -0.000125524 0.000080711 -0.000315382 7 6 0.000103477 -0.000148769 0.000209129 8 6 -0.000049816 -0.000177304 -0.000266922 9 6 0.000046590 0.000232852 0.000161506 10 6 0.000006809 -0.000017905 -0.000189624 11 6 -0.000046267 0.000129239 0.000157122 12 6 0.000427231 -0.000102347 0.000552649 13 6 -0.000137075 0.000419287 0.000090998 14 6 0.000153053 -0.000418214 -0.000690031 15 6 -0.000396345 -0.001305920 -0.000493725 16 6 -0.000032472 -0.000776118 -0.000346908 17 6 0.000721211 -0.001048898 -0.000544921 18 6 -0.000180987 0.000615030 -0.000673739 19 6 -0.000244036 0.000655527 -0.000535413 20 6 -0.000001510 -0.000454218 0.000594454 21 6 -0.000005339 0.000031574 -0.000551802 22 6 0.000035528 -0.000228261 0.000561272 23 6 0.000000000 -0.000161896 -0.000268179 24 6 0.000015507 0.000400418 0.000197478 25 6 0.000004931 -0.000086261 -0.000162217 26 6 0.000012810 0.000111474 0.000145474 27 6 -0.000051357 -0.000149439 0.000147056 28 6 0.000000485 -0.000183179 -0.000091939 29 6 -0.000135119 0.000346240 -0.000185630 30 6 0.001085896 -0.001233082 0.000525737 31 6 -0.000838052 0.000510688 -0.000028663 32 6 0.005742044 0.000270025 0.006109207 33 6 -0.000948699 0.000956205 -0.000652951 34 6 -0.002329337 0.002262359 0.017874119 35 6 0.003246097 -0.001980828 -0.002906961 36 6 0.000204246 0.004128711 0.000015925 37 6 -0.005602682 -0.006171269 0.001153219 38 6 0.000158712 0.000643358 -0.000553564 39 6 0.000053480 -0.001056252 0.000791432 40 6 0.000070129 0.000143368 -0.000266869 41 6 -0.000029872 -0.000217920 0.000556890 42 6 0.000005516 -0.000058300 -0.000202730 43 6 -0.000038936 0.000164112 0.000127994 44 6 -0.000055424 -0.000152342 -0.000180755 45 6 -0.000016130 0.000004130 0.000010036 46 6 -0.000062635 0.000091627 0.000142905 47 6 0.000147111 -0.000263282 -0.000045783 48 6 -0.000194901 -0.000006968 0.000014816 49 6 0.000219778 -0.000173807 0.000532888 50 6 0.000084484 0.000219541 -0.000084222 51 6 -0.001552275 0.000996039 -0.000531401 52 6 0.000220571 0.001272283 -0.001262204 53 6 -0.009072423 0.007462926 0.004349006 54 6 0.006858734 0.001762037 0.020142495 55 6 -0.001099766 -0.001078035 -0.000528532 56 6 0.005414476 -0.006787406 0.001585499 57 6 0.000004643 0.000324865 0.000036251 58 6 -0.000000538 -0.000493002 0.000483878 59 6 0.000076784 -0.000060463 -0.000069236 60 6 -0.000040485 -0.000177040 0.000175218 61 6 0.000038161 0.000224140 0.000020658 62 6 -0.000104243 0.000181511 -0.000193374 63 6 -0.000109016 -0.000063195 -0.000066679 64 6 0.000037233 -0.000021178 0.000169894 65 6 0.000022695 -0.000085602 -0.000201907 66 6 -0.000056064 0.000217683 0.000022913 67 6 -0.000009598 -0.000153846 -0.000113158 68 6 0.000020687 0.000100402 0.000084431 69 6 -0.000004274 -0.000234532 -0.000170137 70 6 -0.000025414 0.000263425 0.000105857 71 6 0.000055634 -0.001772745 -0.000601878 72 6 -0.000575770 0.000556515 0.000120510 73 6 0.001586332 0.001415980 -0.000355839 74 6 0.000061444 0.002276120 0.000018864 75 6 -0.005433949 -0.000680956 0.006009874 76 6 0.009662715 0.008765960 0.004753357 77 6 0.000682314 -0.001278412 -0.000523125 78 6 -0.002077949 -0.001336994 -0.002548991 79 6 0.000186260 0.000394744 -0.000053268 80 6 0.000400693 0.000712708 -0.000781299 81 6 0.000126843 -0.000151629 0.000137216 82 6 -0.000006842 -0.000229629 -0.000154716 83 6 0.000000625 0.000130698 0.000147941 84 6 -0.000197165 -0.000222522 0.000417783 85 6 0.000465953 0.000522716 0.000104921 86 6 -0.000885109 -0.001458161 0.000430646 87 6 -0.000506682 0.001293867 -0.001085084 88 6 -0.000015129 0.000405903 0.000089556 89 6 0.001333010 0.001160942 -0.000602567 90 6 -0.000049723 -0.000799587 -0.000317471 91 6 -0.000073864 -0.000255174 -0.000105576 92 6 -0.000025087 0.000199301 0.000159329 93 6 0.000000338 -0.000174394 -0.000052770 94 6 -0.000049633 0.000199260 -0.000030823 95 6 0.000759146 0.000495465 -0.000041208 96 6 -0.000006637 -0.000000303 0.000007953 97 6 0.000015925 0.000079247 0.000081907 98 6 0.000159196 -0.000015164 -0.000002241 99 6 -0.000258169 0.000345175 0.000667996 100 6 -0.000018776 -0.000408021 -0.000062607 101 6 0.000006220 0.000224303 -0.000122870 102 6 -0.000041001 -0.000068912 0.000106982 103 6 0.000041677 -0.000090322 -0.000179849 104 6 0.000046541 0.000035579 0.000147609 105 6 0.000043595 -0.000133547 0.000072484 106 6 0.000044500 0.000321216 -0.000092374 107 6 -0.000469124 -0.000286465 0.000448165 108 6 -0.000148108 -0.000224544 -0.000610533 109 6 0.000140609 -0.000046532 -0.000156338 110 1 -0.000029019 -0.000006656 -0.000009034 111 6 -0.000004348 -0.000168263 0.000228038 112 1 -0.000003522 -0.000048677 -0.000021241 113 6 0.000072729 0.000206870 0.000181418 114 1 -0.000022903 -0.000006683 0.000001951 115 6 0.000170992 -0.000094006 -0.000074474 116 1 -0.000025250 0.000001576 0.000008425 117 6 0.000106114 0.000217452 -0.000032464 118 1 -0.000020171 -0.000003483 -0.000001883 119 6 0.000390193 -0.000325195 0.000157863 120 1 -0.000048619 0.000009950 0.000038092 121 6 -0.000008953 0.000149945 -0.000277832 122 1 0.000001579 0.000003530 -0.000015315 123 6 0.000090177 0.000146795 0.000290363 124 1 -0.000029157 0.000001664 -0.000013021 125 6 0.000038325 -0.000119038 -0.000241257 126 1 -0.000018661 -0.000014700 -0.000011129 127 6 0.000181090 0.000262329 0.000006887 128 1 -0.000038567 -0.000043374 -0.000004662 129 6 0.000039524 -0.000016413 -0.000264227 130 1 0.000018498 -0.000010525 -0.000012791 131 6 -0.000324103 -0.000377007 0.000038710 132 1 0.000049259 0.000007792 0.000034616 133 6 -0.000090593 0.000226347 0.000087043 134 1 0.000037373 -0.000040261 -0.000000918 135 6 -0.000068064 0.000189548 -0.000001722 136 1 0.000022190 -0.000005985 -0.000000920 137 6 0.000051536 -0.000160722 0.000113416 138 1 0.000004745 -0.000046340 -0.000024867 139 6 -0.000139886 -0.000056319 -0.000102126 140 1 0.000025926 0.000002465 0.000007278 141 6 -0.000107403 -0.000012887 -0.000131564 142 1 0.000030233 -0.000007408 -0.000006162 143 6 -0.000046437 0.000166104 0.000165275 144 1 0.000023241 -0.000008793 0.000003114 145 6 -0.000011155 0.000034766 0.000285891 146 1 0.000027022 -0.000000972 -0.000015080 147 6 0.000103056 0.000224838 -0.000182550 148 1 -0.000003056 0.000007273 -0.000015331 149 6 -0.001210672 -0.049920791 -0.038321364 150 6 -0.005900036 0.006355537 -0.065447402 151 1 -0.001584278 -0.005870696 0.029816270 152 1 0.001795264 0.039300396 0.023124860 ------------------------------------------------------------------- Cartesian Forces: Max 0.065447402 RMS 0.005312357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026047259 RMS 0.001457503 Search for a saddle point. Step number 2 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11694 0.00871 0.00980 0.01111 0.01114 Eigenvalues --- 0.01137 0.01141 0.01156 0.01249 0.01361 Eigenvalues --- 0.01425 0.01444 0.01446 0.01447 0.01449 Eigenvalues --- 0.01454 0.01491 0.01500 0.01510 0.01519 Eigenvalues --- 0.01529 0.01534 0.01563 0.01567 0.01576 Eigenvalues --- 0.01579 0.01604 0.01660 0.01663 0.01682 Eigenvalues --- 0.01711 0.01719 0.01733 0.01735 0.01743 Eigenvalues --- 0.01747 0.01766 0.01799 0.01811 0.01819 Eigenvalues --- 0.01828 0.01839 0.01841 0.01847 0.01853 Eigenvalues --- 0.01858 0.01862 0.01871 0.01879 0.01880 Eigenvalues --- 0.01884 0.01888 0.01893 0.01899 0.01926 Eigenvalues --- 0.01934 0.01939 0.01951 0.01953 0.01963 Eigenvalues --- 0.01972 0.01985 0.01989 0.02002 0.02005 Eigenvalues --- 0.02023 0.02042 0.02051 0.02075 0.02087 Eigenvalues --- 0.02112 0.02113 0.02117 0.02119 0.02121 Eigenvalues --- 0.02124 0.02129 0.02140 0.02143 0.02148 Eigenvalues --- 0.02149 0.02154 0.02159 0.02193 0.02194 Eigenvalues --- 0.02203 0.02205 0.02207 0.02224 0.02240 Eigenvalues --- 0.02241 0.02246 0.02249 0.02260 0.02264 Eigenvalues --- 0.02275 0.02303 0.02316 0.02319 0.02326 Eigenvalues --- 0.02335 0.02346 0.02371 0.02374 0.02389 Eigenvalues --- 0.02397 0.02404 0.02413 0.02418 0.02423 Eigenvalues --- 0.02429 0.02437 0.02467 0.02476 0.02539 Eigenvalues --- 0.02544 0.02552 0.02574 0.02627 0.02637 Eigenvalues --- 0.02677 0.02701 0.02709 0.02724 0.02726 Eigenvalues --- 0.02800 0.02872 0.02881 0.02883 0.02904 Eigenvalues --- 0.02983 0.03032 0.03097 0.03205 0.03266 Eigenvalues --- 0.03327 0.03562 0.03629 0.03752 0.04060 Eigenvalues --- 0.05073 0.05177 0.06401 0.08834 0.08867 Eigenvalues --- 0.09350 0.10269 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11540 0.11545 0.11611 0.11617 Eigenvalues --- 0.11766 0.11770 0.11828 0.12121 0.12158 Eigenvalues --- 0.12168 0.12180 0.12192 0.12202 0.12265 Eigenvalues --- 0.12266 0.12275 0.12286 0.12941 0.12969 Eigenvalues --- 0.13104 0.13131 0.13271 0.13306 0.13312 Eigenvalues --- 0.13357 0.13400 0.13510 0.13577 0.13841 Eigenvalues --- 0.13909 0.13926 0.13949 0.13966 0.13973 Eigenvalues --- 0.14056 0.14235 0.14299 0.14325 0.14458 Eigenvalues --- 0.14861 0.14940 0.14975 0.15026 0.15036 Eigenvalues --- 0.15064 0.15094 0.15182 0.15360 0.15486 Eigenvalues --- 0.15517 0.15815 0.15860 0.15903 0.16051 Eigenvalues --- 0.16092 0.16102 0.16146 0.16220 0.16270 Eigenvalues --- 0.16316 0.16581 0.16597 0.16679 0.16728 Eigenvalues --- 0.16925 0.17025 0.17066 0.17078 0.17146 Eigenvalues --- 0.17281 0.17498 0.17539 0.17732 0.17773 Eigenvalues --- 0.17841 0.17875 0.17892 0.17946 0.17978 Eigenvalues --- 0.18198 0.18216 0.18249 0.18282 0.18336 Eigenvalues --- 0.18346 0.18374 0.18378 0.18427 0.18482 Eigenvalues --- 0.18539 0.18779 0.18933 0.18967 0.19242 Eigenvalues --- 0.19356 0.19630 0.19853 0.20064 0.20199 Eigenvalues --- 0.20263 0.20296 0.20528 0.20698 0.20745 Eigenvalues --- 0.20815 0.20914 0.21040 0.21080 0.21096 Eigenvalues --- 0.21236 0.21408 0.21498 0.21549 0.21568 Eigenvalues --- 0.21706 0.21807 0.21835 0.21857 0.21990 Eigenvalues --- 0.22179 0.22213 0.22253 0.22257 0.22435 Eigenvalues --- 0.22900 0.23208 0.23253 0.23522 0.23669 Eigenvalues --- 0.23702 0.23742 0.23860 0.24002 0.24175 Eigenvalues --- 0.24588 0.24848 0.24898 0.25604 0.25729 Eigenvalues --- 0.25790 0.26062 0.26166 0.26343 0.26382 Eigenvalues --- 0.26419 0.26474 0.26539 0.26646 0.26695 Eigenvalues --- 0.26706 0.26769 0.26967 0.27015 0.27055 Eigenvalues --- 0.27201 0.27287 0.27499 0.27610 0.27829 Eigenvalues --- 0.27897 0.27906 0.28005 0.28040 0.28083 Eigenvalues --- 0.28195 0.28335 0.28368 0.28465 0.28506 Eigenvalues --- 0.28580 0.28733 0.28745 0.28750 0.28797 Eigenvalues --- 0.29576 0.29686 0.29782 0.29843 0.29850 Eigenvalues --- 0.30217 0.30237 0.30267 0.30529 0.30551 Eigenvalues --- 0.30706 0.31276 0.31630 0.31756 0.32001 Eigenvalues --- 0.32192 0.32208 0.32224 0.32587 0.32626 Eigenvalues --- 0.32834 0.32986 0.33096 0.33177 0.33240 Eigenvalues --- 0.33811 0.33949 0.33981 0.34023 0.34062 Eigenvalues --- 0.34608 0.34646 0.34649 0.34938 0.35091 Eigenvalues --- 0.35305 0.35440 0.35508 0.35579 0.35677 Eigenvalues --- 0.35858 0.36105 0.36113 0.36118 0.36164 Eigenvalues --- 0.36180 0.36180 0.36194 0.36307 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36427 0.36449 Eigenvalues --- 0.36453 0.36577 0.36583 0.36608 0.36611 Eigenvalues --- 0.36710 0.36866 0.37005 0.37024 0.37746 Eigenvalues --- 0.37778 0.37787 0.37878 0.38295 0.38501 Eigenvalues --- 0.38554 0.38610 0.38634 0.38689 0.38829 Eigenvalues --- 0.38907 0.39109 0.39148 0.39458 0.39524 Eigenvalues --- 0.39603 0.39704 0.39735 0.39978 0.40165 Eigenvalues --- 0.40266 0.40341 0.40783 0.40831 0.40886 Eigenvalues --- 0.40986 0.41010 0.41075 0.41147 0.41157 Eigenvalues --- 0.41303 0.41316 0.41323 0.41595 0.41747 Eigenvalues --- 0.41776 0.41788 0.41926 0.41962 0.42719 Eigenvalues --- 0.42978 0.43010 0.43150 0.43200 0.43297 Eigenvalues --- 0.43326 0.43462 0.43546 0.45053 0.45966 Eigenvalues --- 0.48295 0.48307 0.48370 0.48401 0.49479 Eigenvalues --- 0.49680 0.49688 0.49762 0.49778 0.49790 Eigenvectors required to have negative eigenvalues: R207 R206 R209 R208 D390 1 -0.47031 -0.45411 0.42349 -0.34563 0.18648 D394 D260 D256 A397 D255 1 0.17970 -0.17938 -0.17586 0.12665 0.11457 RFO step: Lambda0=1.030264851D-02 Lambda=-1.76172113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.00987294 RMS(Int)= 0.00042262 Iteration 2 RMS(Cart)= 0.00032083 RMS(Int)= 0.00017521 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74723 -0.00012 0.00000 0.00267 0.00261 2.74984 R2 2.67658 -0.00006 0.00000 -0.00130 -0.00129 2.67529 R3 2.70036 0.00001 0.00000 -0.00108 -0.00110 2.69926 R4 2.67768 0.00040 0.00000 -0.00095 -0.00099 2.67669 R5 2.71600 -0.00022 0.00000 -0.00141 -0.00145 2.71455 R6 2.71256 -0.00015 0.00000 0.00202 0.00203 2.71459 R7 2.70063 0.00006 0.00000 -0.00110 -0.00110 2.69952 R8 2.71064 -0.00021 0.00000 -0.00008 -0.00012 2.71052 R9 2.67647 0.00007 0.00000 -0.00006 -0.00007 2.67640 R10 2.70105 0.00006 0.00000 0.00023 0.00025 2.70131 R11 2.67841 0.00006 0.00000 0.00061 0.00061 2.67902 R12 2.69984 -0.00002 0.00000 -0.00091 -0.00094 2.69890 R13 2.71394 -0.00029 0.00000 0.00049 0.00050 2.71445 R14 2.68000 -0.00013 0.00000 0.00013 0.00013 2.68014 R15 2.71183 -0.00002 0.00000 0.00075 0.00075 2.71258 R16 2.67949 0.00009 0.00000 -0.00029 -0.00030 2.67919 R17 2.71265 -0.00032 0.00000 -0.00021 -0.00021 2.71244 R18 2.70504 0.00009 0.00000 0.00044 0.00043 2.70547 R19 2.70049 0.00007 0.00000 -0.00018 -0.00018 2.70031 R20 2.70502 0.00006 0.00000 0.00042 0.00041 2.70543 R21 2.70496 0.00008 0.00000 0.00040 0.00040 2.70536 R22 2.68674 -0.00033 0.00000 -0.00061 -0.00061 2.68614 R23 2.67980 0.00020 0.00000 0.00002 0.00001 2.67981 R24 2.74665 -0.00029 0.00000 0.00196 0.00191 2.74857 R25 2.67816 0.00044 0.00000 -0.00027 -0.00031 2.67786 R26 2.70031 0.00002 0.00000 -0.00145 -0.00145 2.69886 R27 2.67793 0.00017 0.00000 -0.00086 -0.00084 2.67709 R28 2.71653 -0.00092 0.00000 -0.00011 -0.00018 2.71634 R29 2.71216 -0.00019 0.00000 0.00167 0.00166 2.71381 R30 2.70097 0.00022 0.00000 -0.00044 -0.00046 2.70051 R31 2.71251 -0.00011 0.00000 0.00070 0.00068 2.71319 R32 2.67735 -0.00039 0.00000 -0.00025 -0.00034 2.67701 R33 2.69581 -0.00118 0.00000 -0.00201 -0.00194 2.69386 R34 2.69682 -0.00029 0.00000 -0.00320 -0.00331 2.69352 R35 2.71347 0.00001 0.00000 -0.00007 -0.00006 2.71340 R36 2.68596 0.00154 0.00000 0.00420 0.00428 2.69024 R37 2.67809 -0.00037 0.00000 -0.00199 -0.00207 2.67602 R38 2.71192 -0.00024 0.00000 -0.00106 -0.00103 2.71089 R39 2.70692 -0.00044 0.00000 0.00262 0.00260 2.70952 R40 2.70438 -0.00015 0.00000 -0.00017 -0.00021 2.70417 R41 2.68634 -0.00045 0.00000 -0.00139 -0.00138 2.68495 R42 2.70442 -0.00013 0.00000 -0.00020 -0.00024 2.70418 R43 2.70484 0.00010 0.00000 0.00042 0.00041 2.70525 R44 2.71267 -0.00031 0.00000 -0.00020 -0.00019 2.71248 R45 2.67958 0.00006 0.00000 -0.00027 -0.00028 2.67930 R46 2.67983 0.00016 0.00000 0.00003 0.00002 2.67985 R47 2.71345 -0.00022 0.00000 0.00031 0.00031 2.71376 R48 2.70058 0.00000 0.00000 -0.00017 -0.00016 2.70041 R49 2.74595 0.00012 0.00000 0.00094 0.00093 2.74688 R50 2.67775 0.00017 0.00000 -0.00023 -0.00024 2.67751 R51 2.70148 0.00015 0.00000 -0.00029 -0.00029 2.70119 R52 2.67894 0.00011 0.00000 0.00074 0.00074 2.67968 R53 2.71804 0.00025 0.00000 0.00008 0.00004 2.71808 R54 2.71155 0.00001 0.00000 0.00019 0.00016 2.71171 R55 2.70131 0.00034 0.00000 -0.00097 -0.00098 2.70033 R56 2.71086 -0.00033 0.00000 0.00079 0.00079 2.71165 R57 2.67862 -0.00012 0.00000 0.00189 0.00186 2.68048 R58 2.69896 0.00017 0.00000 -0.00148 -0.00158 2.69738 R59 2.69570 -0.00076 0.00000 -0.00249 -0.00239 2.69331 R60 2.71990 -0.00272 0.00000 0.01057 0.01050 2.73039 R61 2.68219 0.00391 0.00000 -0.00158 -0.00155 2.68064 R62 2.67397 0.00196 0.00000 -0.00912 -0.00908 2.66489 R63 2.69984 -0.00306 0.00000 -0.01013 -0.00996 2.68988 R64 2.79295 -0.00726 0.00000 0.00663 0.00701 2.79996 R65 2.70596 -0.00243 0.00000 0.00402 0.00392 2.70987 R66 2.68428 -0.00035 0.00000 -0.00379 -0.00370 2.68058 R67 2.70563 -0.00188 0.00000 0.00389 0.00376 2.70939 R68 2.70626 -0.00045 0.00000 0.00258 0.00256 2.70882 R69 2.71217 -0.00021 0.00000 -0.00105 -0.00102 2.71115 R70 2.67824 -0.00038 0.00000 -0.00197 -0.00205 2.67619 R71 2.67975 -0.00016 0.00000 0.00015 0.00015 2.67990 R72 2.71372 -0.00023 0.00000 0.00044 0.00045 2.71417 R73 2.70004 -0.00008 0.00000 -0.00085 -0.00087 2.69916 R74 2.70051 0.00003 0.00000 -0.00013 -0.00013 2.70037 R75 2.71099 0.00001 0.00000 0.00005 0.00005 2.71104 R76 2.67627 -0.00016 0.00000 0.00001 0.00002 2.67628 R77 2.74567 0.00008 0.00000 0.00072 0.00074 2.74641 R78 2.67791 0.00011 0.00000 0.00009 0.00009 2.67801 R79 2.70128 0.00014 0.00000 -0.00038 -0.00037 2.70090 R80 2.67790 0.00004 0.00000 -0.00007 -0.00007 2.67784 R81 2.71753 0.00002 0.00000 -0.00001 -0.00001 2.71752 R82 2.71139 0.00013 0.00000 0.00034 0.00034 2.71173 R83 2.70156 0.00021 0.00000 -0.00024 -0.00024 2.70132 R84 2.71093 -0.00018 0.00000 0.00007 0.00007 2.71100 R85 2.67689 0.00002 0.00000 0.00021 0.00020 2.67709 R86 2.70033 0.00021 0.00000 -0.00041 -0.00043 2.69989 R87 2.70066 -0.00003 0.00000 -0.00034 -0.00033 2.70033 R88 2.71408 0.00000 0.00000 0.00062 0.00061 2.71470 R89 2.68011 0.00025 0.00000 -0.00038 -0.00044 2.67967 R90 2.68219 0.00079 0.00000 0.00075 0.00078 2.68297 R91 2.70857 -0.00095 0.00000 -0.00292 -0.00290 2.70567 R92 2.70648 -0.00193 0.00000 0.00167 0.00156 2.70804 R93 2.72221 -0.00774 0.00000 -0.01262 -0.01243 2.70978 R94 2.70268 -0.00294 0.00000 -0.01025 -0.01016 2.69252 R95 2.67550 0.00118 0.00000 -0.00932 -0.00937 2.66613 R96 2.81312 -0.01263 0.00000 -0.00825 -0.00802 2.80509 R97 2.68575 0.00184 0.00000 0.00419 0.00423 2.68998 R98 2.71372 0.00024 0.00000 -0.00027 -0.00028 2.71344 R99 2.69794 -0.00060 0.00000 -0.00314 -0.00326 2.69468 R100 2.70131 0.00006 0.00000 0.00029 0.00030 2.70161 R101 2.67644 0.00015 0.00000 -0.00011 -0.00012 2.67632 R102 2.71053 -0.00023 0.00000 -0.00011 -0.00015 2.71038 R103 2.71169 0.00000 0.00000 0.00072 0.00073 2.71242 R104 2.71742 -0.00008 0.00000 -0.00016 -0.00015 2.71728 R105 2.67783 0.00002 0.00000 -0.00042 -0.00042 2.67742 R106 2.67791 0.00009 0.00000 0.00010 0.00010 2.67801 R107 2.74547 0.00000 0.00000 0.00096 0.00095 2.74643 R108 2.70044 0.00009 0.00000 -0.00145 -0.00146 2.69898 R109 2.67781 0.00004 0.00000 -0.00044 -0.00045 2.67736 R110 2.71736 -0.00012 0.00000 -0.00017 -0.00016 2.71720 R111 2.70143 0.00012 0.00000 -0.00029 -0.00028 2.70115 R112 2.71104 0.00000 0.00000 0.00006 0.00006 2.71110 R113 2.67636 -0.00019 0.00000 0.00001 0.00002 2.67638 R114 2.70037 0.00003 0.00000 -0.00020 -0.00020 2.70017 R115 2.71369 -0.00027 0.00000 0.00036 0.00037 2.71406 R116 2.67971 -0.00015 0.00000 -0.00003 -0.00003 2.67968 R117 2.71229 -0.00039 0.00000 -0.00070 -0.00068 2.71161 R118 2.70532 0.00003 0.00000 0.00040 0.00039 2.70571 R119 2.70482 -0.00083 0.00000 0.00035 0.00034 2.70515 R120 2.68505 -0.00014 0.00000 -0.00223 -0.00217 2.68288 R121 2.70480 -0.00074 0.00000 0.00033 0.00032 2.70511 R122 2.70601 -0.00185 0.00000 0.00168 0.00154 2.70755 R123 2.70820 -0.00121 0.00000 -0.00297 -0.00285 2.70535 R124 2.68205 0.00083 0.00000 0.00075 0.00079 2.68283 R125 2.68283 0.00300 0.00000 -0.00135 -0.00127 2.68156 R126 2.71783 -0.00226 0.00000 0.01028 0.01016 2.72799 R127 2.69602 -0.00108 0.00000 -0.00238 -0.00225 2.69377 R128 2.72667 -0.00981 0.00000 -0.01614 -0.01571 2.71096 R129 2.69647 -0.00119 0.00000 -0.00187 -0.00180 2.69466 R130 2.67704 -0.00036 0.00000 -0.00035 -0.00044 2.67660 R131 2.71231 0.00005 0.00000 0.00058 0.00053 2.71285 R132 2.71230 -0.00003 0.00000 0.00194 0.00194 2.71424 R133 2.71616 -0.00024 0.00000 -0.00138 -0.00142 2.71475 R134 2.67793 0.00030 0.00000 -0.00092 -0.00096 2.67696 R135 2.67832 0.00010 0.00000 0.00058 0.00058 2.67890 R136 2.70518 0.00002 0.00000 0.00040 0.00037 2.70555 R137 2.71234 -0.00042 0.00000 -0.00069 -0.00068 2.71166 R138 2.67983 -0.00014 0.00000 -0.00002 -0.00002 2.67981 R139 2.68023 0.00017 0.00000 -0.00033 -0.00041 2.67983 R140 2.71349 0.00003 0.00000 0.00056 0.00055 2.71404 R141 2.70088 -0.00008 0.00000 -0.00032 -0.00032 2.70056 R142 2.69953 -0.00014 0.00000 -0.00140 -0.00151 2.69801 R143 2.67810 -0.00002 0.00000 0.00185 0.00180 2.67990 R144 2.71056 -0.00033 0.00000 0.00074 0.00075 2.71131 R145 2.71165 -0.00017 0.00000 0.00162 0.00164 2.71328 R146 2.71646 -0.00087 0.00000 -0.00005 -0.00015 2.71631 R147 2.67807 0.00013 0.00000 -0.00081 -0.00080 2.67727 R148 2.67669 -0.00007 0.00000 -0.00126 -0.00125 2.67544 R149 2.70056 0.00014 0.00000 -0.00037 -0.00039 2.70017 R150 2.67669 0.00004 0.00000 0.00021 0.00019 2.67687 R151 2.71089 -0.00016 0.00000 0.00004 0.00004 2.71093 R152 2.71154 0.00001 0.00000 0.00018 0.00014 2.71167 R153 2.71810 0.00021 0.00000 0.00013 0.00010 2.71820 R154 2.67886 0.00010 0.00000 0.00073 0.00074 2.67959 R155 2.67837 0.00037 0.00000 -0.00025 -0.00029 2.67808 R156 2.71127 0.00014 0.00000 0.00033 0.00033 2.71159 R157 2.71752 0.00003 0.00000 0.00002 0.00002 2.71754 R158 2.67798 0.00003 0.00000 -0.00007 -0.00006 2.67791 R159 2.67780 0.00015 0.00000 -0.00022 -0.00022 2.67758 R160 2.74651 -0.00001 0.00000 0.00255 0.00251 2.74902 R161 2.70074 -0.00006 0.00000 -0.00102 -0.00105 2.69969 R162 2.70098 0.00000 0.00000 -0.00100 -0.00100 2.69998 R163 2.74519 0.00008 0.00000 0.00087 0.00087 2.74606 R164 2.70080 0.00000 0.00000 -0.00137 -0.00137 2.69943 R165 2.70161 0.00010 0.00000 -0.00025 -0.00025 2.70136 R166 2.74547 0.00014 0.00000 0.00066 0.00068 2.74614 R167 2.70145 0.00011 0.00000 -0.00034 -0.00034 2.70111 R168 2.70170 0.00018 0.00000 -0.00019 -0.00019 2.70151 R169 2.74561 0.00017 0.00000 0.00088 0.00088 2.74649 R170 2.70165 0.00011 0.00000 -0.00025 -0.00024 2.70141 R171 2.70165 0.00025 0.00000 -0.00089 -0.00089 2.70076 R172 2.74607 -0.00010 0.00000 0.00182 0.00176 2.74783 R173 2.70066 -0.00005 0.00000 -0.00138 -0.00138 2.69927 R174 2.70129 0.00012 0.00000 -0.00036 -0.00037 2.70092 R175 2.05163 -0.00004 0.00000 -0.00006 -0.00006 2.05157 R176 2.59664 -0.00007 0.00000 0.00025 0.00026 2.59689 R177 2.05171 0.00001 0.00000 0.00004 0.00004 2.05175 R178 2.59726 -0.00009 0.00000 0.00092 0.00091 2.59817 R179 2.05161 -0.00001 0.00000 0.00001 0.00001 2.05163 R180 2.05160 -0.00003 0.00000 -0.00005 -0.00005 2.05155 R181 2.59651 0.00007 0.00000 0.00036 0.00036 2.59687 R182 2.05159 -0.00001 0.00000 -0.00001 -0.00001 2.05159 R183 2.05154 -0.00007 0.00000 -0.00016 -0.00016 2.05137 R184 2.59697 -0.00004 0.00000 0.00087 0.00086 2.59783 R185 2.05180 0.00000 0.00000 0.00010 0.00010 2.05191 R186 2.05161 -0.00004 0.00000 -0.00005 -0.00005 2.05156 R187 2.59726 0.00006 0.00000 0.00074 0.00071 2.59797 R188 2.05164 -0.00001 0.00000 -0.00001 -0.00001 2.05163 R189 2.05153 -0.00004 0.00000 -0.00007 -0.00007 2.05146 R190 2.05163 -0.00001 0.00000 -0.00001 -0.00001 2.05162 R191 2.59703 0.00013 0.00000 0.00069 0.00065 2.59768 R192 2.05154 -0.00007 0.00000 -0.00016 -0.00016 2.05137 R193 2.59669 0.00006 0.00000 0.00080 0.00080 2.59749 R194 2.05152 -0.00004 0.00000 -0.00007 -0.00007 2.05145 R195 2.59693 -0.00003 0.00000 0.00087 0.00087 2.59780 R196 2.05159 -0.00001 0.00000 -0.00001 -0.00001 2.05158 R197 2.59637 0.00010 0.00000 0.00032 0.00033 2.59670 R198 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-0.00012 0.00000 -0.00068 -0.00068 2.42174 D644 -0.36865 -0.00010 0.00000 -0.00037 -0.00037 -0.36902 D645 0.38569 -0.00009 0.00000 -0.00095 -0.00095 0.38474 D646 -3.10792 -0.00008 0.00000 -0.00106 -0.00106 -3.10899 D647 -2.42210 0.00000 0.00000 -0.00090 -0.00089 -2.42299 D648 0.36748 0.00001 0.00000 -0.00101 -0.00101 0.36647 D649 0.00012 0.00002 0.00000 0.00079 0.00077 0.00089 D650 2.77062 0.00002 0.00000 0.00108 0.00107 2.77169 D651 -2.76731 0.00011 0.00000 0.00355 0.00352 -2.76379 D652 0.00319 0.00011 0.00000 0.00384 0.00382 0.00702 D653 2.93408 0.00004 0.00000 0.00207 0.00207 2.93615 D654 -0.37043 0.00007 0.00000 0.00188 0.00190 -0.36853 D655 -0.57678 -0.00009 0.00000 -0.00060 -0.00059 -0.57737 D656 2.40190 -0.00007 0.00000 -0.00079 -0.00076 2.40113 D657 -2.93156 -0.00003 0.00000 -0.00180 -0.00180 -2.93336 D658 0.37435 -0.00002 0.00000 -0.00069 -0.00069 0.37366 D659 0.57578 -0.00006 0.00000 -0.00224 -0.00224 0.57355 D660 -2.40149 -0.00005 0.00000 -0.00113 -0.00113 -2.40262 D661 -0.00117 -0.00018 0.00000 -0.00128 -0.00127 -0.00244 D662 2.76876 -0.00011 0.00000 -0.00116 -0.00116 2.76761 D663 -2.76971 -0.00015 0.00000 -0.00009 -0.00008 -2.76979 D664 0.00022 -0.00007 0.00000 0.00003 0.00003 0.00025 D665 -0.37269 0.00015 0.00000 0.00256 0.00256 -0.37013 D666 2.93168 0.00006 0.00000 0.00270 0.00270 2.93438 D667 2.40104 0.00013 0.00000 0.00146 0.00145 2.40250 D668 -0.57777 0.00005 0.00000 0.00160 0.00159 -0.57618 D669 -2.93278 0.00001 0.00000 -0.00034 -0.00034 -2.93312 D670 0.37290 0.00009 0.00000 0.00082 0.00082 0.37371 D671 0.57563 -0.00007 0.00000 -0.00041 -0.00041 0.57522 D672 -2.40187 0.00000 0.00000 0.00074 0.00075 -2.40113 D673 -0.00032 -0.00005 0.00000 -0.00101 -0.00101 -0.00133 D674 2.77019 -0.00009 0.00000 -0.00135 -0.00135 2.76884 D675 -2.77046 0.00006 0.00000 0.00055 0.00055 -2.76991 D676 0.00006 0.00003 0.00000 0.00021 0.00021 0.00026 D677 -0.37207 0.00001 0.00000 0.00037 0.00037 -0.37170 D678 2.93214 -0.00001 0.00000 0.00035 0.00036 2.93250 D679 2.40303 -0.00011 0.00000 -0.00118 -0.00118 2.40185 D680 -0.57594 -0.00012 0.00000 -0.00119 -0.00119 -0.57714 D681 0.37272 0.00006 0.00000 0.00020 0.00020 0.37292 D682 -2.93193 0.00003 0.00000 -0.00051 -0.00051 -2.93244 D683 -2.40274 0.00012 0.00000 0.00058 0.00059 -2.40215 D684 0.57580 0.00009 0.00000 -0.00013 -0.00013 0.57567 D685 0.00111 0.00019 0.00000 0.00168 0.00168 0.00279 D686 2.77100 0.00026 0.00000 0.00350 0.00350 2.77450 D687 -2.76797 0.00019 0.00000 0.00174 0.00175 -2.76622 D688 0.00193 0.00025 0.00000 0.00356 0.00356 0.00549 D689 2.93250 -0.00001 0.00000 0.00069 0.00070 2.93319 D690 -0.37276 -0.00004 0.00000 0.00087 0.00087 -0.37189 D691 -0.57648 0.00005 0.00000 0.00077 0.00076 -0.57572 D692 2.40145 0.00002 0.00000 0.00094 0.00094 2.40238 D693 -2.93199 -0.00001 0.00000 -0.00117 -0.00117 -2.93316 D694 0.37367 -0.00003 0.00000 0.00016 0.00016 0.37383 D695 0.57654 -0.00004 0.00000 -0.00284 -0.00284 0.57370 D696 -2.40098 -0.00006 0.00000 -0.00152 -0.00151 -2.40250 D697 -0.00383 -0.00017 0.00000 -0.00542 -0.00540 -0.00923 D698 2.76823 -0.00017 0.00000 -0.00459 -0.00455 2.76368 D699 -2.77082 -0.00004 0.00000 -0.00155 -0.00155 -2.77237 D700 0.00125 -0.00005 0.00000 -0.00072 -0.00070 0.00054 D701 -0.37086 0.00016 0.00000 0.00340 0.00339 -0.36747 D702 2.93257 0.00010 0.00000 0.00236 0.00236 2.93494 D703 2.40054 -0.00002 0.00000 -0.00104 -0.00103 2.39950 D704 -0.57921 -0.00008 0.00000 -0.00207 -0.00206 -0.58128 D705 0.37285 0.00011 0.00000 0.00195 0.00194 0.37479 D706 -2.93262 0.00000 0.00000 -0.00002 -0.00002 -2.93264 D707 -2.40448 0.00010 0.00000 0.00085 0.00083 -2.40365 D708 0.57323 -0.00001 0.00000 -0.00112 -0.00113 0.57210 D709 0.00082 0.00012 0.00000 0.00129 0.00129 0.00210 D710 -2.97982 0.00012 0.00000 0.00136 0.00136 -2.97846 D711 2.97999 0.00004 0.00000 0.00011 0.00011 2.98010 D712 -0.00065 0.00003 0.00000 0.00018 0.00018 -0.00046 D713 0.00105 0.00009 0.00000 0.00083 0.00083 0.00188 D714 2.98022 0.00008 0.00000 -0.00031 -0.00031 2.97991 D715 -2.97962 0.00000 0.00000 0.00110 0.00110 -2.97851 D716 -0.00045 -0.00001 0.00000 -0.00003 -0.00003 -0.00048 D717 -0.00029 -0.00004 0.00000 0.00045 0.00045 0.00016 D718 -2.98018 -0.00001 0.00000 0.00034 0.00035 -2.97983 D719 2.98009 -0.00007 0.00000 -0.00029 -0.00029 2.97980 D720 0.00021 -0.00004 0.00000 -0.00040 -0.00040 -0.00019 D721 0.00216 0.00004 0.00000 0.00236 0.00236 0.00452 D722 -2.97932 -0.00001 0.00000 0.00146 0.00146 -2.97787 D723 2.98141 0.00007 0.00000 0.00100 0.00100 2.98241 D724 -0.00007 0.00002 0.00000 0.00010 0.00009 0.00002 D725 0.00042 0.00010 0.00000 0.00105 0.00105 0.00147 D726 -2.97995 0.00008 0.00000 0.00128 0.00127 -2.97868 D727 2.97976 -0.00001 0.00000 -0.00098 -0.00097 2.97879 D728 -0.00062 -0.00002 0.00000 -0.00075 -0.00075 -0.00136 D729 -0.00049 -0.00011 0.00000 -0.00105 -0.00105 -0.00154 D730 -2.98009 0.00000 0.00000 0.00087 0.00086 -2.97922 D731 2.98009 -0.00009 0.00000 -0.00119 -0.00118 2.97892 D732 0.00050 0.00001 0.00000 0.00074 0.00074 0.00124 D733 -0.00209 -0.00005 0.00000 -0.00240 -0.00239 -0.00448 D734 2.97956 0.00001 0.00000 -0.00136 -0.00136 2.97820 D735 -2.98148 -0.00007 0.00000 -0.00113 -0.00113 -2.98260 D736 0.00017 -0.00001 0.00000 -0.00009 -0.00009 0.00008 D737 -0.00100 -0.00007 0.00000 -0.00089 -0.00089 -0.00188 D738 2.97972 0.00001 0.00000 -0.00101 -0.00102 2.97871 D739 -2.98016 -0.00005 0.00000 0.00019 0.00019 -2.97997 D740 0.00056 0.00002 0.00000 0.00006 0.00006 0.00062 D741 0.00035 0.00004 0.00000 -0.00045 -0.00046 -0.00011 D742 -2.98006 0.00007 0.00000 0.00024 0.00024 -2.97983 D743 2.98017 0.00001 0.00000 -0.00029 -0.00029 2.97988 D744 -0.00024 0.00004 0.00000 0.00040 0.00040 0.00016 D745 -0.00085 -0.00012 0.00000 -0.00130 -0.00130 -0.00215 D746 2.98000 -0.00011 0.00000 -0.00131 -0.00131 2.97870 D747 -2.98025 -0.00004 0.00000 -0.00019 -0.00019 -2.98043 D748 0.00061 -0.00003 0.00000 -0.00019 -0.00019 0.00042 D749 0.21677 -0.00035 0.00000 0.01349 0.01290 0.22967 D750 2.54294 0.00557 0.00000 0.03653 0.03642 2.57936 D751 -1.73764 0.00216 0.00000 0.00951 0.00899 -1.72865 D752 -2.53285 -0.00611 0.00000 -0.04020 -0.04005 -2.57289 D753 -0.20668 -0.00019 0.00000 -0.01716 -0.01653 -0.22321 D754 1.79593 -0.00360 0.00000 -0.04418 -0.04396 1.75197 D755 1.87953 -0.00161 0.00000 -0.02991 -0.02972 1.84980 D756 -1.98041 0.00201 0.00000 0.03679 0.03629 -1.94412 D757 -3.10395 -0.00056 0.00000 -0.00999 -0.00994 -3.11389 Item Value Threshold Converged? Maximum Force 0.026047 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.185322 0.001800 NO RMS Displacement 0.009892 0.001200 NO Predicted change in Energy=-4.218890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.168909 3.285894 1.101399 2 6 0 -4.941275 1.977587 2.788482 3 6 0 -6.164122 2.545087 2.353857 4 6 0 -3.693282 -0.050175 3.413047 5 6 0 -4.938324 0.660105 3.360928 6 6 0 -2.459236 -2.063164 2.763332 7 6 0 -3.693530 -1.433565 3.109551 8 6 0 -1.236977 -3.307772 1.034892 9 6 0 -2.460237 -3.018481 1.690636 10 6 0 -0.000109 -3.279044 -1.094537 11 6 0 -1.237372 -3.445771 -0.393820 12 6 0 -6.168154 2.054880 -2.804744 13 6 0 -4.948699 3.264852 -1.040373 14 6 0 -6.170294 3.016246 -1.713288 15 6 0 -3.703815 3.231644 1.085763 16 6 0 -4.949383 3.396740 0.390989 17 6 0 -2.461074 1.984769 2.784553 18 6 0 -3.697028 2.505720 2.302223 19 6 0 -1.235221 -0.041216 3.427019 20 6 0 -2.458756 0.668364 3.357963 21 6 0 0.000062 -2.061999 2.750231 22 6 0 -1.235300 -1.443030 3.122352 23 6 0 1.236898 -3.307575 1.034799 24 6 0 0.000029 -3.008510 1.690591 25 6 0 2.461558 -3.287612 -1.091699 26 6 0 1.237167 -3.445783 -0.393915 27 6 0 -6.163046 -2.039109 -2.831803 28 6 0 -4.941035 0.011997 -3.428306 29 6 0 -6.163838 -0.705810 -3.410796 30 6 0 -3.700322 2.029493 -2.745142 31 6 0 -4.942678 1.416839 -3.119665 32 6 0 -2.472089 3.300906 -1.042827 33 6 0 -3.700304 2.976218 -1.688871 34 6 0 -1.259158 3.290998 1.102386 35 6 0 -2.471938 3.429717 0.396281 36 6 0 0.000110 1.986996 2.784618 37 6 0 -1.236996 2.532368 2.306596 38 6 0 1.235178 -0.040724 3.426862 39 6 0 0.000043 0.681466 3.339361 40 6 0 2.459199 -2.062405 2.762766 41 6 0 1.235312 -1.442670 3.122148 42 6 0 3.695878 -3.285232 1.024336 43 6 0 2.460214 -3.017854 1.690380 44 6 0 -6.162555 -3.339702 1.049615 45 6 0 -4.941073 -3.276031 -1.085014 46 6 0 -6.163631 -3.476884 -0.397233 47 6 0 -3.696631 -1.999705 -2.784962 48 6 0 -4.940926 -2.543923 -2.322755 49 6 0 -2.461948 0.015413 -3.428972 50 6 0 -3.697011 -0.698333 -3.344731 51 6 0 -1.239809 2.030627 -2.741642 52 6 0 -2.464846 1.416939 -3.113676 53 6 0 -1.242169 2.986867 -1.675999 54 6 0 1.258893 3.294978 1.103302 55 6 0 2.460360 1.986390 2.785072 56 6 0 1.236422 2.534967 2.308284 57 6 0 3.693078 -0.049089 3.412500 58 6 0 2.458408 0.669529 3.357482 59 6 0 4.938274 -2.056689 2.761064 60 6 0 3.693478 -1.432413 3.108901 61 6 0 4.939271 -3.010694 1.685197 62 6 0 -6.160470 -0.048148 3.481515 63 6 0 -4.938392 -2.057811 2.761545 64 6 0 -6.160638 -1.467069 3.167071 65 6 0 -3.695868 -3.285774 1.024567 66 6 0 -4.939337 -3.011535 1.685483 67 6 0 -2.461769 -3.287533 -1.091535 68 6 0 -3.696686 -3.420958 -0.385245 69 6 0 -1.237559 -2.017591 -2.798851 70 6 0 -2.462240 -2.553851 -2.326214 71 6 0 -0.000066 0.019505 -3.413272 72 6 0 -1.238006 -0.697432 -3.361155 73 6 0 1.239967 2.029481 -2.741605 74 6 0 -0.000056 1.401921 -3.089954 75 6 0 2.472728 3.298307 -1.041445 76 6 0 1.242359 2.984137 -1.674771 77 6 0 3.704383 3.232411 1.086190 78 6 0 2.472243 3.429900 0.396133 79 6 0 4.941083 1.978873 2.789046 80 6 0 3.697113 2.507192 2.302815 81 6 0 4.938113 0.661110 3.361110 82 6 0 1.237224 -2.017907 -2.799018 83 6 0 -0.000157 -2.552236 -2.316115 84 6 0 2.461949 0.014735 -3.429145 85 6 0 1.237686 -0.697727 -3.361338 86 6 0 3.700846 2.028150 -2.744438 87 6 0 2.465002 1.415799 -3.113383 88 6 0 4.949240 3.263696 -1.040016 89 6 0 3.701106 2.974269 -1.688038 90 6 0 4.949749 3.396656 0.391231 91 6 0 3.696562 -2.000428 -2.785361 92 6 0 2.461945 -2.554257 -2.326389 93 6 0 4.941162 0.011005 -3.428647 94 6 0 3.697071 -0.699181 -3.345133 95 6 0 4.943004 1.415771 -3.119384 96 6 0 4.940957 -3.276383 -1.085151 97 6 0 3.696613 -3.420947 -0.385374 98 6 0 4.940784 -2.544715 -2.323163 99 6 0 6.169324 3.286001 1.101742 100 6 0 6.164185 2.545995 2.354171 101 6 0 6.160164 -0.047221 3.481453 102 6 0 6.160500 -1.465858 3.166626 103 6 0 6.162518 -3.338934 1.049421 104 6 0 6.163545 -3.476814 -0.397220 105 6 0 6.162980 -2.039998 -2.832226 106 6 0 6.163873 -0.706865 -3.411075 107 6 0 6.168614 2.053574 -2.803978 108 6 0 6.170913 3.014717 -1.712845 109 6 0 -7.356611 -2.168259 2.819036 110 1 0 -8.304554 -1.877589 3.261237 111 6 0 -7.355155 0.734290 3.462039 112 1 0 -8.303042 0.283808 3.740256 113 6 0 -7.357449 -3.077653 1.788757 114 1 0 -8.306082 -3.479846 1.446669 115 6 0 -7.359653 -3.358579 -1.171142 116 1 0 -8.308194 -3.687776 -0.758227 117 6 0 -7.358946 -2.659610 -2.354306 118 1 0 -8.307236 -2.456757 -2.842406 119 6 0 -7.360214 0.064075 -3.544475 120 1 0 -8.307487 -0.431728 -3.732229 121 6 0 -7.361257 1.406157 -3.246728 122 1 0 -8.310569 1.931811 -3.207950 123 6 0 -7.366239 3.371372 -1.016313 124 1 0 -8.315516 3.389642 -1.542762 125 6 0 -7.365815 3.501635 0.352290 126 1 0 -8.314569 3.620251 0.866571 127 6 0 -7.357430 1.995641 2.914941 128 1 0 -8.306498 2.504205 2.776632 129 6 0 7.366470 3.501334 0.352467 130 1 0 8.315112 3.620504 0.866821 131 6 0 7.360541 0.063023 -3.544553 132 1 0 8.307660 -0.432899 -3.732764 133 6 0 7.357574 1.996535 2.915683 134 1 0 8.306590 2.505291 2.777767 135 6 0 7.358965 -2.660517 -2.354609 136 1 0 8.307209 -2.457963 -2.842917 137 6 0 7.355092 0.735296 3.462541 138 1 0 8.302795 0.284739 3.741262 139 6 0 7.359658 -3.358974 -1.171248 140 1 0 8.308140 -3.688211 -0.758230 141 6 0 7.356610 -2.167062 2.818626 142 1 0 8.304498 -1.876422 3.260960 143 6 0 7.357487 -3.076564 1.788543 144 1 0 8.306107 -3.478921 1.446616 145 6 0 7.366995 3.370338 -1.015909 146 1 0 8.316229 3.388692 -1.542430 147 6 0 7.361811 1.404820 -3.246366 148 1 0 8.311110 1.930505 -3.207721 149 6 0 -0.000180 3.344070 -1.054639 150 6 0 -0.002094 3.678044 0.420227 151 1 0 -0.017403 5.145205 0.444836 152 1 0 0.008806 4.689024 -0.452892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265685 0.0115071 0.0114689 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28155.6370808205 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.52D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004542 -0.000010 0.000022 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -4967.22622952 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147101 0.000458168 0.000192005 2 6 -0.000324540 0.000129582 0.000160861 3 6 0.000040219 -0.000362718 0.000181389 4 6 0.000015661 0.000174206 -0.000008744 5 6 -0.000012888 -0.000124919 -0.000003394 6 6 -0.000123680 0.000037224 -0.000173736 7 6 0.000159908 -0.000060481 0.000155925 8 6 -0.000062587 -0.000066436 -0.000189327 9 6 0.000021410 0.000231170 0.000102284 10 6 0.000004362 0.000005724 -0.000170643 11 6 -0.000067234 0.000091135 0.000102215 12 6 0.000122079 0.000132720 0.000434942 13 6 -0.000134817 0.000307875 0.000110543 14 6 0.000085232 -0.000358157 -0.000348415 15 6 0.000061127 -0.000527109 -0.000647313 16 6 -0.000218014 -0.000381634 -0.000312873 17 6 0.000031117 -0.000607678 -0.000302371 18 6 0.000390567 0.000159016 -0.000140462 19 6 -0.000353420 0.000465272 -0.000029314 20 6 0.000150305 -0.000225248 0.000493545 21 6 -0.000003857 0.000162067 -0.000204527 22 6 0.000031217 -0.000217772 0.000252739 23 6 0.000019316 -0.000055191 -0.000195550 24 6 0.000013046 0.000148419 0.000090335 25 6 -0.000003567 -0.000079970 -0.000133777 26 6 0.000040844 0.000078174 0.000098031 27 6 0.000018641 -0.000116953 0.000143377 28 6 0.000014217 -0.000085086 -0.000109738 29 6 -0.000196830 0.000239361 -0.000207618 30 6 0.000572510 -0.000606637 0.000365518 31 6 -0.000471431 0.000328576 -0.000154697 32 6 0.002759587 0.000783251 0.004215682 33 6 -0.000190631 0.000380585 -0.000700232 34 6 -0.002307372 0.002675822 0.010892820 35 6 0.002100189 -0.002100588 -0.001246863 36 6 0.000198271 0.002079456 0.000877615 37 6 -0.001903215 -0.003496674 -0.001230334 38 6 0.000290140 0.000463525 -0.000059093 39 6 0.000042074 -0.000892344 -0.000269351 40 6 0.000075889 0.000089032 -0.000142690 41 6 -0.000030026 -0.000213204 0.000263790 42 6 0.000002418 -0.000046434 -0.000126286 43 6 -0.000014173 0.000173584 0.000081764 44 6 -0.000069198 -0.000150463 -0.000091561 45 6 -0.000018352 0.000034982 -0.000024351 46 6 -0.000055325 0.000116920 0.000083238 47 6 0.000149739 -0.000220504 0.000013326 48 6 -0.000149816 0.000040188 0.000021506 49 6 0.000161013 -0.000184325 0.000441093 50 6 0.000025290 0.000232146 -0.000062174 51 6 -0.000969893 0.000228577 -0.001345826 52 6 -0.000312051 0.000794899 -0.000940609 53 6 -0.005217123 0.004046605 0.003086721 54 6 0.003630024 0.002553738 0.010656074 55 6 -0.000365471 -0.000544987 -0.000294640 56 6 0.001643793 -0.004112412 -0.000983672 57 6 0.000001714 0.000182769 0.000017587 58 6 -0.000152402 -0.000244781 0.000412004 59 6 0.000097296 -0.000030984 0.000014573 60 6 -0.000103997 -0.000086238 0.000123253 61 6 0.000005088 0.000149479 0.000034514 62 6 -0.000152283 0.000067350 -0.000136957 63 6 -0.000126789 -0.000033090 0.000017636 64 6 0.000006032 0.000077015 0.000142766 65 6 0.000022058 -0.000066614 -0.000124335 66 6 -0.000021094 0.000145399 0.000035529 67 6 0.000000176 -0.000131307 -0.000087357 68 6 0.000042807 0.000084351 0.000085097 69 6 -0.000003914 -0.000218786 -0.000124539 70 6 -0.000114538 0.000215762 0.000012960 71 6 0.000048489 -0.001240417 -0.000418055 72 6 -0.000525607 0.000312064 0.000048637 73 6 0.000941029 0.000458722 -0.001237247 74 6 0.000015800 0.001254525 0.000420231 75 6 -0.002535331 0.000099641 0.004323923 76 6 0.005277150 0.004437994 0.003340484 77 6 0.000150322 -0.000546501 -0.000610167 78 6 -0.001569142 -0.001309583 -0.001246652 79 6 0.000203458 0.000151933 0.000124868 80 6 -0.000181620 0.000231589 -0.000231002 81 6 0.000029143 -0.000131472 0.000038774 82 6 -0.000005627 -0.000221567 -0.000120280 83 6 0.000001488 0.000072623 0.000098554 84 6 -0.000148521 -0.000236693 0.000356158 85 6 0.000436366 0.000297166 0.000051659 86 6 -0.000426335 -0.000781242 0.000290927 87 6 0.000140381 0.000836930 -0.000817174 88 6 0.000030639 0.000299614 0.000114356 89 6 0.000460189 0.000523360 -0.000650590 90 6 0.000123431 -0.000356581 -0.000301345 91 6 -0.000091700 -0.000216997 -0.000032879 92 6 0.000075526 0.000165891 0.000062266 93 6 -0.000019791 -0.000078744 -0.000081425 94 6 0.000005734 0.000217309 -0.000021850 95 6 0.000405585 0.000319981 -0.000165004 96 6 0.000001169 0.000030734 -0.000027167 97 6 -0.000013402 0.000068186 0.000085126 98 6 0.000116642 0.000034218 0.000010566 99 6 -0.000157977 0.000347704 0.000280251 100 6 -0.000058064 -0.000243419 0.000055370 101 6 0.000056104 0.000106764 -0.000079537 102 6 -0.000005558 0.000035815 0.000093843 103 6 0.000058959 -0.000100070 -0.000095290 104 6 0.000040427 0.000068914 0.000091312 105 6 -0.000025559 -0.000105638 0.000078373 106 6 0.000126654 0.000224021 -0.000128375 107 6 -0.000151925 -0.000029482 0.000350074 108 6 -0.000082999 -0.000198153 -0.000283872 109 6 0.000084781 -0.000077438 -0.000093305 110 1 -0.000012840 0.000001469 0.000001195 111 6 0.000168913 -0.000036556 0.000256618 112 1 0.000004064 -0.000051325 -0.000003009 113 6 0.000088608 0.000181726 0.000123077 114 1 -0.000009261 0.000006407 0.000000531 115 6 0.000072322 -0.000078868 -0.000023981 116 1 -0.000009919 0.000009258 0.000005057 117 6 0.000103254 0.000159947 -0.000062304 118 1 -0.000004010 0.000016623 -0.000004921 119 6 0.000162250 -0.000177841 0.000194085 120 1 -0.000009508 0.000018927 0.000004067 121 6 0.000143732 -0.000024531 -0.000191714 122 1 -0.000008029 0.000003831 -0.000019824 123 6 0.000080466 0.000176265 0.000134009 124 1 -0.000007990 -0.000012558 -0.000020847 125 6 0.000114653 -0.000216316 -0.000095233 126 1 -0.000005913 -0.000014773 -0.000011283 127 6 0.000134224 0.000171153 -0.000113551 128 1 -0.000003539 -0.000044626 -0.000005274 129 6 -0.000048344 -0.000128742 -0.000121982 130 1 0.000004457 -0.000012705 -0.000012835 131 6 -0.000107570 -0.000220966 0.000093999 132 1 0.000009933 0.000017235 0.000001268 133 6 -0.000053871 0.000139091 -0.000041640 134 1 0.000001504 -0.000042668 -0.000003183 135 6 -0.000071437 0.000138605 -0.000033999 136 1 0.000005416 0.000014583 -0.000004430 137 6 -0.000121214 -0.000034628 0.000157765 138 1 -0.000003407 -0.000049907 -0.000005611 139 6 -0.000045043 -0.000049148 -0.000046629 140 1 0.000010594 0.000009364 0.000003972 141 6 -0.000056204 -0.000048756 -0.000075528 142 1 0.000013926 0.000000752 0.000004038 143 6 -0.000066358 0.000147091 0.000109712 144 1 0.000009441 0.000004511 0.000001315 145 6 -0.000015035 0.000082629 0.000138724 146 1 0.000007382 -0.000015480 -0.000022704 147 6 -0.000067686 0.000036247 -0.000113232 148 1 0.000007518 0.000006498 -0.000020057 149 6 -0.000680509 -0.028725427 -0.022458702 150 6 -0.001936020 0.001763418 -0.037055513 151 1 -0.000965458 -0.004751663 0.016231656 152 1 0.001394250 0.024795755 0.016342478 ------------------------------------------------------------------- Cartesian Forces: Max 0.037055513 RMS 0.003104355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016343374 RMS 0.000838950 Search for a saddle point. Step number 3 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.10167 0.00864 0.01014 0.01096 0.01111 Eigenvalues --- 0.01122 0.01141 0.01156 0.01204 0.01358 Eigenvalues --- 0.01426 0.01444 0.01446 0.01447 0.01450 Eigenvalues --- 0.01456 0.01490 0.01495 0.01510 0.01517 Eigenvalues --- 0.01526 0.01534 0.01564 0.01574 0.01576 Eigenvalues --- 0.01583 0.01604 0.01659 0.01663 0.01681 Eigenvalues --- 0.01710 0.01720 0.01734 0.01739 0.01747 Eigenvalues --- 0.01755 0.01782 0.01800 0.01810 0.01819 Eigenvalues --- 0.01833 0.01841 0.01847 0.01847 0.01858 Eigenvalues --- 0.01861 0.01867 0.01874 0.01879 0.01879 Eigenvalues --- 0.01886 0.01888 0.01893 0.01920 0.01926 Eigenvalues --- 0.01934 0.01940 0.01947 0.01962 0.01971 Eigenvalues --- 0.01972 0.01985 0.01989 0.02004 0.02023 Eigenvalues --- 0.02032 0.02051 0.02075 0.02085 0.02109 Eigenvalues --- 0.02111 0.02117 0.02118 0.02119 0.02124 Eigenvalues --- 0.02126 0.02140 0.02142 0.02147 0.02148 Eigenvalues --- 0.02152 0.02158 0.02193 0.02194 0.02201 Eigenvalues --- 0.02205 0.02207 0.02210 0.02224 0.02240 Eigenvalues --- 0.02242 0.02248 0.02248 0.02262 0.02271 Eigenvalues --- 0.02291 0.02304 0.02319 0.02320 0.02326 Eigenvalues --- 0.02335 0.02346 0.02370 0.02374 0.02389 Eigenvalues --- 0.02397 0.02404 0.02413 0.02423 0.02427 Eigenvalues --- 0.02429 0.02440 0.02468 0.02536 0.02542 Eigenvalues --- 0.02548 0.02573 0.02607 0.02627 0.02638 Eigenvalues --- 0.02677 0.02705 0.02723 0.02725 0.02765 Eigenvalues --- 0.02799 0.02872 0.02881 0.02883 0.02933 Eigenvalues --- 0.02984 0.03046 0.03099 0.03224 0.03274 Eigenvalues --- 0.03326 0.03562 0.03630 0.03743 0.04060 Eigenvalues --- 0.05077 0.05184 0.06404 0.08833 0.08866 Eigenvalues --- 0.09286 0.10197 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11540 0.11545 0.11611 0.11617 Eigenvalues --- 0.11766 0.11769 0.11807 0.12121 0.12158 Eigenvalues --- 0.12168 0.12180 0.12192 0.12202 0.12265 Eigenvalues --- 0.12266 0.12275 0.12285 0.12940 0.12967 Eigenvalues --- 0.13103 0.13129 0.13269 0.13305 0.13312 Eigenvalues --- 0.13356 0.13399 0.13509 0.13575 0.13840 Eigenvalues --- 0.13906 0.13923 0.13948 0.13964 0.13972 Eigenvalues --- 0.14048 0.14207 0.14297 0.14315 0.14457 Eigenvalues --- 0.14840 0.14940 0.14972 0.15019 0.15035 Eigenvalues --- 0.15063 0.15093 0.15180 0.15357 0.15484 Eigenvalues --- 0.15515 0.15814 0.15857 0.15897 0.15995 Eigenvalues --- 0.16090 0.16100 0.16142 0.16218 0.16255 Eigenvalues --- 0.16314 0.16576 0.16592 0.16679 0.16727 Eigenvalues --- 0.16925 0.17022 0.17063 0.17077 0.17145 Eigenvalues --- 0.17274 0.17499 0.17539 0.17731 0.17771 Eigenvalues --- 0.17839 0.17874 0.17891 0.17946 0.17978 Eigenvalues --- 0.18196 0.18215 0.18247 0.18282 0.18336 Eigenvalues --- 0.18347 0.18373 0.18377 0.18427 0.18481 Eigenvalues --- 0.18538 0.18779 0.18933 0.18968 0.19243 Eigenvalues --- 0.19354 0.19628 0.19849 0.20057 0.20196 Eigenvalues --- 0.20258 0.20295 0.20525 0.20695 0.20745 Eigenvalues --- 0.20813 0.20911 0.21039 0.21078 0.21096 Eigenvalues --- 0.21233 0.21407 0.21497 0.21548 0.21565 Eigenvalues --- 0.21705 0.21806 0.21834 0.21857 0.21987 Eigenvalues --- 0.22177 0.22212 0.22251 0.22254 0.22429 Eigenvalues --- 0.22897 0.23204 0.23255 0.23525 0.23666 Eigenvalues --- 0.23702 0.23741 0.23859 0.24001 0.24174 Eigenvalues --- 0.24581 0.24847 0.24896 0.25602 0.25729 Eigenvalues --- 0.25784 0.26058 0.26165 0.26341 0.26380 Eigenvalues --- 0.26418 0.26473 0.26537 0.26645 0.26692 Eigenvalues --- 0.26700 0.26768 0.26966 0.27014 0.27055 Eigenvalues --- 0.27201 0.27285 0.27497 0.27609 0.27829 Eigenvalues --- 0.27896 0.27905 0.28004 0.28039 0.28084 Eigenvalues --- 0.28194 0.28335 0.28366 0.28464 0.28507 Eigenvalues --- 0.28577 0.28732 0.28744 0.28749 0.28796 Eigenvalues --- 0.29571 0.29683 0.29777 0.29841 0.29847 Eigenvalues --- 0.30218 0.30236 0.30265 0.30527 0.30550 Eigenvalues --- 0.30705 0.31282 0.31625 0.31753 0.31998 Eigenvalues --- 0.32192 0.32208 0.32223 0.32587 0.32621 Eigenvalues --- 0.32831 0.32985 0.33094 0.33173 0.33237 Eigenvalues --- 0.33809 0.33946 0.33981 0.34022 0.34061 Eigenvalues --- 0.34606 0.34646 0.34649 0.34936 0.35094 Eigenvalues --- 0.35304 0.35441 0.35507 0.35578 0.35673 Eigenvalues --- 0.35857 0.36105 0.36112 0.36118 0.36164 Eigenvalues --- 0.36180 0.36180 0.36193 0.36307 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36427 0.36449 Eigenvalues --- 0.36453 0.36577 0.36583 0.36608 0.36611 Eigenvalues --- 0.36710 0.36865 0.37004 0.37022 0.37741 Eigenvalues --- 0.37773 0.37784 0.37878 0.38293 0.38500 Eigenvalues --- 0.38553 0.38609 0.38632 0.38688 0.38828 Eigenvalues --- 0.38910 0.39109 0.39147 0.39457 0.39522 Eigenvalues --- 0.39598 0.39701 0.39732 0.39976 0.40164 Eigenvalues --- 0.40265 0.40342 0.40784 0.40830 0.40885 Eigenvalues --- 0.40985 0.41011 0.41075 0.41147 0.41156 Eigenvalues --- 0.41303 0.41316 0.41323 0.41595 0.41746 Eigenvalues --- 0.41775 0.41790 0.41925 0.41962 0.42718 Eigenvalues --- 0.42978 0.43010 0.43151 0.43200 0.43296 Eigenvalues --- 0.43326 0.43462 0.43546 0.45053 0.45966 Eigenvalues --- 0.48295 0.48307 0.48370 0.48401 0.49479 Eigenvalues --- 0.49680 0.49688 0.49762 0.49778 0.49789 Eigenvectors required to have negative eigenvalues: R207 R206 R209 R208 D394 1 0.47512 0.45106 -0.42197 0.28751 -0.21021 D256 D390 D260 A397 D259 1 0.20994 -0.20852 0.20593 -0.11963 -0.10919 RFO step: Lambda0=5.222388530D-03 Lambda=-5.62959667D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01287083 RMS(Int)= 0.00032084 Iteration 2 RMS(Cart)= 0.00028526 RMS(Int)= 0.00021904 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74984 -0.00019 0.00000 0.00125 0.00117 2.75101 R2 2.67529 0.00010 0.00000 -0.00068 -0.00067 2.67462 R3 2.69926 0.00011 0.00000 -0.00020 -0.00024 2.69902 R4 2.67669 0.00028 0.00000 -0.00024 -0.00030 2.67639 R5 2.71455 -0.00002 0.00000 -0.00095 -0.00101 2.71353 R6 2.71459 -0.00019 0.00000 0.00098 0.00097 2.71556 R7 2.69952 0.00013 0.00000 -0.00045 -0.00045 2.69907 R8 2.71052 0.00000 0.00000 -0.00007 -0.00012 2.71040 R9 2.67640 0.00002 0.00000 -0.00023 -0.00025 2.67615 R10 2.70131 0.00004 0.00000 0.00022 0.00024 2.70155 R11 2.67902 0.00002 0.00000 0.00059 0.00060 2.67961 R12 2.69890 0.00013 0.00000 -0.00030 -0.00035 2.69855 R13 2.71445 -0.00021 0.00000 -0.00006 -0.00010 2.71435 R14 2.68014 -0.00008 0.00000 -0.00031 -0.00034 2.67980 R15 2.71258 -0.00007 0.00000 0.00008 0.00008 2.71265 R16 2.67919 0.00011 0.00000 0.00035 0.00033 2.67951 R17 2.71244 -0.00017 0.00000 -0.00018 -0.00024 2.71220 R18 2.70547 0.00002 0.00000 0.00038 0.00035 2.70582 R19 2.70031 0.00006 0.00000 0.00004 0.00002 2.70033 R20 2.70543 0.00001 0.00000 0.00066 0.00066 2.70608 R21 2.70536 0.00001 0.00000 0.00074 0.00072 2.70609 R22 2.68614 -0.00016 0.00000 -0.00032 -0.00037 2.68577 R23 2.67981 0.00011 0.00000 0.00051 0.00050 2.68031 R24 2.74857 -0.00031 0.00000 0.00029 0.00019 2.74876 R25 2.67786 0.00034 0.00000 0.00037 0.00030 2.67816 R26 2.69886 0.00008 0.00000 -0.00075 -0.00075 2.69811 R27 2.67709 0.00005 0.00000 -0.00067 -0.00066 2.67643 R28 2.71634 -0.00047 0.00000 -0.00081 -0.00100 2.71534 R29 2.71381 -0.00002 0.00000 0.00229 0.00232 2.71614 R30 2.70051 0.00019 0.00000 0.00039 0.00038 2.70088 R31 2.71319 -0.00025 0.00000 -0.00060 -0.00071 2.71248 R32 2.67701 -0.00026 0.00000 -0.00172 -0.00187 2.67513 R33 2.69386 -0.00028 0.00000 0.00006 0.00015 2.69401 R34 2.69352 0.00027 0.00000 -0.00174 -0.00190 2.69161 R35 2.71340 -0.00012 0.00000 -0.00192 -0.00190 2.71150 R36 2.69024 0.00050 0.00000 0.00265 0.00275 2.69299 R37 2.67602 0.00013 0.00000 -0.00145 -0.00160 2.67443 R38 2.71089 -0.00011 0.00000 -0.00127 -0.00125 2.70964 R39 2.70952 -0.00036 0.00000 0.00102 0.00098 2.71051 R40 2.70417 -0.00002 0.00000 -0.00043 -0.00052 2.70365 R41 2.68495 -0.00021 0.00000 -0.00140 -0.00145 2.68350 R42 2.70418 -0.00003 0.00000 -0.00048 -0.00056 2.70361 R43 2.70525 0.00005 0.00000 0.00067 0.00064 2.70589 R44 2.71248 -0.00017 0.00000 -0.00019 -0.00025 2.71224 R45 2.67930 0.00007 0.00000 0.00015 0.00012 2.67942 R46 2.67985 0.00009 0.00000 0.00044 0.00043 2.68028 R47 2.71376 -0.00013 0.00000 0.00040 0.00036 2.71412 R48 2.70041 0.00000 0.00000 -0.00004 -0.00004 2.70037 R49 2.74688 -0.00004 0.00000 0.00003 0.00004 2.74692 R50 2.67751 0.00010 0.00000 0.00023 0.00023 2.67774 R51 2.70119 0.00011 0.00000 0.00006 0.00006 2.70125 R52 2.67968 0.00001 0.00000 0.00058 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-2.98407 D736 0.00008 -0.00001 0.00000 -0.00005 -0.00005 0.00003 D737 -0.00188 -0.00003 0.00000 -0.00082 -0.00081 -0.00270 D738 2.97871 0.00001 0.00000 -0.00119 -0.00118 2.97752 D739 -2.97997 -0.00003 0.00000 0.00048 0.00048 -2.97949 D740 0.00062 0.00001 0.00000 0.00011 0.00011 0.00072 D741 -0.00011 0.00001 0.00000 -0.00116 -0.00116 -0.00127 D742 -2.97983 0.00004 0.00000 0.00081 0.00082 -2.97901 D743 2.97988 -0.00001 0.00000 -0.00151 -0.00152 2.97836 D744 0.00016 0.00002 0.00000 0.00046 0.00046 0.00062 D745 -0.00215 -0.00008 0.00000 -0.00189 -0.00189 -0.00405 D746 2.97870 -0.00007 0.00000 -0.00205 -0.00205 2.97665 D747 -2.98043 -0.00004 0.00000 -0.00033 -0.00033 -2.98077 D748 0.00042 -0.00002 0.00000 -0.00049 -0.00049 -0.00007 D749 0.22967 -0.00004 0.00000 0.03385 0.03282 0.26249 D750 2.57936 0.00278 0.00000 0.02821 0.02829 2.60765 D751 -1.72865 0.00134 0.00000 0.03022 0.02970 -1.69895 D752 -2.57289 -0.00308 0.00000 -0.03096 -0.03099 -2.60389 D753 -0.22321 -0.00025 0.00000 -0.03660 -0.03552 -0.25873 D754 1.75197 -0.00170 0.00000 -0.03459 -0.03411 1.71786 D755 1.84980 -0.00050 0.00000 -0.00676 -0.00538 1.84442 D756 -1.94412 0.00099 0.00000 0.05476 0.05432 -1.88980 D757 -3.11389 -0.00032 0.00000 -0.01712 -0.01558 -3.12947 Item Value Threshold Converged? Maximum Force 0.016343 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.180842 0.001800 NO RMS Displacement 0.012835 0.001200 NO Predicted change in Energy=-6.136740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.176795 3.269000 1.157316 2 6 0 -4.944205 1.925198 2.812871 3 6 0 -6.168552 2.500743 2.393840 4 6 0 -3.692305 -0.112396 3.394912 5 6 0 -4.938248 0.597178 3.358992 6 6 0 -2.458660 -2.116884 2.718262 7 6 0 -3.692387 -1.491571 3.073387 8 6 0 -1.237303 -3.341750 0.974935 9 6 0 -2.460236 -3.060091 1.634971 10 6 0 0.000151 -3.275093 -1.152879 11 6 0 -1.237730 -3.455025 -0.455822 12 6 0 -6.168715 2.108017 -2.767935 13 6 0 -4.955321 3.297502 -0.984664 14 6 0 -6.175048 3.052146 -1.661415 15 6 0 -3.712304 3.223434 1.139121 16 6 0 -4.958488 3.398466 0.448676 17 6 0 -2.463188 1.934202 2.796491 18 6 0 -3.701436 2.465395 2.334627 19 6 0 -1.234504 -0.100729 3.398467 20 6 0 -2.458411 0.607767 3.343651 21 6 0 0.000030 -2.115277 2.702327 22 6 0 -1.234637 -1.498718 3.079665 23 6 0 1.237554 -3.341653 0.974921 24 6 0 0.000098 -3.050875 1.634062 25 6 0 2.462796 -3.282295 -1.149984 26 6 0 1.238042 -3.455071 -0.455844 27 6 0 -6.163003 -1.989089 -2.861667 28 6 0 -4.938951 0.073644 -3.412556 29 6 0 -6.162167 -0.644288 -3.413467 30 6 0 -3.700343 2.083387 -2.697259 31 6 0 -4.941097 1.473627 -3.082614 32 6 0 -2.478541 3.364308 -0.988429 33 6 0 -3.702787 3.025242 -1.634985 34 6 0 -1.275828 3.321150 1.171765 35 6 0 -2.481711 3.458432 0.458843 36 6 0 -0.000201 1.942740 2.792172 37 6 0 -1.241104 2.497374 2.327266 38 6 0 1.234266 -0.100514 3.398402 39 6 0 -0.000165 0.624867 3.313355 40 6 0 2.458681 -2.116450 2.718141 41 6 0 1.234596 -1.498537 3.079626 42 6 0 3.696616 -3.316483 0.965809 43 6 0 2.460409 -3.059826 1.634923 44 6 0 -6.163162 -3.368309 0.990947 45 6 0 -4.942298 -3.265562 -1.142167 46 6 0 -6.164967 -3.478032 -0.458242 47 6 0 -3.696592 -1.954035 -2.813025 48 6 0 -4.941577 -2.506641 -2.363528 49 6 0 -2.460983 0.075357 -3.406082 50 6 0 -3.696055 -0.639229 -3.339943 51 6 0 -1.240705 2.074514 -2.675162 52 6 0 -2.464670 1.469287 -3.061444 53 6 0 -1.245535 3.032200 -1.611205 54 6 0 1.274589 3.323230 1.172362 55 6 0 2.462405 1.935036 2.796726 56 6 0 1.240290 2.498504 2.327794 57 6 0 3.691876 -0.111716 3.394727 58 6 0 2.457893 0.608269 3.343506 59 6 0 4.937567 -2.111498 2.720188 60 6 0 3.692220 -1.490887 3.073169 61 6 0 4.939531 -3.050414 1.631353 62 6 0 -6.159594 -0.114205 3.472769 63 6 0 -4.937611 -2.112341 2.720327 64 6 0 -6.159396 -1.528251 3.136419 65 6 0 -3.696438 -3.316834 0.965795 66 6 0 -4.939404 -3.051085 1.631336 67 6 0 -2.462504 -3.282140 -1.149925 68 6 0 -3.697696 -3.426842 -0.446067 69 6 0 -1.237358 -1.973771 -2.826676 70 6 0 -2.462651 -2.519846 -2.367040 71 6 0 0.000241 0.078052 -3.387056 72 6 0 -1.237362 -0.639187 -3.352773 73 6 0 1.241657 2.074072 -2.675450 74 6 0 0.000364 1.450889 -3.027196 75 6 0 2.479045 3.362852 -0.988333 76 6 0 1.246834 3.030920 -1.611361 77 6 0 3.711487 3.224353 1.139597 78 6 0 2.480878 3.459302 0.459149 79 6 0 4.943485 1.926188 2.813539 80 6 0 3.700672 2.466364 2.335163 81 6 0 4.937707 0.598012 3.359238 82 6 0 1.237737 -1.973961 -2.826917 83 6 0 0.000176 -2.519926 -2.356899 84 6 0 2.461584 0.074862 -3.406814 85 6 0 1.237871 -0.639423 -3.353224 86 6 0 3.700934 2.082576 -2.697264 87 6 0 2.465464 1.468837 -3.061965 88 6 0 4.955455 3.296915 -0.984204 89 6 0 3.703147 3.024116 -1.634578 90 6 0 4.957978 3.398812 0.449098 91 6 0 3.696962 -1.954595 -2.813450 92 6 0 2.463009 -2.520202 -2.367369 93 6 0 4.939590 0.073069 -3.412830 94 6 0 3.696573 -0.639787 -3.340555 95 6 0 4.941796 1.472930 -3.082435 96 6 0 4.942583 -3.265773 -1.142169 97 6 0 3.697934 -3.426849 -0.446059 98 6 0 4.941939 -2.507214 -2.363775 99 6 0 6.176158 3.269779 1.158013 100 6 0 6.167809 2.501867 2.394825 101 6 0 6.159137 -0.113226 3.473081 102 6 0 6.159206 -1.527261 3.136385 103 6 0 6.163333 -3.367705 0.991117 104 6 0 6.165200 -3.478060 -0.458103 105 6 0 6.163413 -1.989836 -2.861933 106 6 0 6.162769 -0.644908 -3.413691 107 6 0 6.169291 2.107238 -2.767300 108 6 0 6.175286 3.051581 -1.660679 109 6 0 -7.355556 -2.224974 2.779870 110 1 0 -8.303057 -1.941681 3.227679 111 6 0 -7.354833 0.667080 3.469292 112 1 0 -8.301828 0.209947 3.739650 113 6 0 -7.357426 -3.117638 1.735175 114 1 0 -8.306370 -3.514152 1.387318 115 6 0 -7.361222 -3.341802 -1.228934 116 1 0 -8.310228 -3.677236 -0.822238 117 6 0 -7.359837 -2.617301 -2.396655 118 1 0 -8.308081 -2.401690 -2.879340 119 6 0 -7.357517 0.127597 -3.541826 120 1 0 -8.304039 -0.364841 -3.741612 121 6 0 -7.359454 1.465183 -3.223411 122 1 0 -8.308921 1.990358 -3.181031 123 6 0 -7.373149 3.389048 -0.958709 124 1 0 -8.322400 3.410259 -1.485040 125 6 0 -7.374502 3.492838 0.412116 126 1 0 -8.324302 3.595573 0.927900 127 6 0 -7.359725 1.938889 2.946502 128 1 0 -8.309923 2.448108 2.818914 129 6 0 7.373973 3.493298 0.413017 130 1 0 8.323638 3.596239 0.929013 131 6 0 7.358128 0.126908 -3.541440 132 1 0 8.304715 -0.365504 -3.740975 133 6 0 7.358929 1.940164 2.947603 134 1 0 8.309062 2.449579 2.820288 135 6 0 7.360131 -2.618036 -2.396764 136 1 0 8.308412 -2.402602 -2.879456 137 6 0 7.354196 0.668213 3.470119 138 1 0 8.301218 0.211207 3.740599 139 6 0 7.361440 -3.342183 -1.228783 140 1 0 8.310424 -3.677527 -0.821961 141 6 0 7.355457 -2.223728 2.779833 142 1 0 8.302929 -1.940156 3.227528 143 6 0 7.357503 -3.116602 1.735260 144 1 0 8.306545 -3.512919 1.387448 145 6 0 7.373069 3.388837 -0.957824 146 1 0 8.322503 3.409882 -1.483839 147 6 0 7.360041 1.464471 -3.222526 148 1 0 8.309565 1.989508 -3.179627 149 6 0 0.001132 3.354789 -1.000811 150 6 0 -0.001712 3.715237 0.508393 151 1 0 -0.014355 5.127608 0.640893 152 1 0 -0.000213 4.648478 -0.293161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265734 0.0115204 0.0114466 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28154.4370363670 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.49D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008982 0.000013 -0.000014 Ang= -1.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -4967.22494109 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021310 0.000115113 -0.000094527 2 6 -0.000134166 -0.000039871 0.000146853 3 6 0.000057398 -0.000041536 0.000078972 4 6 0.000010452 0.000000207 0.000043414 5 6 0.000032368 -0.000022931 -0.000055054 6 6 -0.000045123 0.000023791 0.000034894 7 6 0.000072938 0.000053345 0.000033574 8 6 -0.000018046 0.000057109 -0.000047740 9 6 -0.000005307 0.000087892 -0.000009198 10 6 0.000000460 -0.000003862 -0.000075113 11 6 -0.000017110 0.000012958 -0.000019356 12 6 -0.000040051 0.000060289 -0.000008696 13 6 -0.000042843 -0.000046876 0.000102813 14 6 0.000010081 -0.000094436 0.000104696 15 6 0.000096212 0.000074548 -0.000133999 16 6 -0.000053968 0.000045053 -0.000006154 17 6 -0.000311705 -0.000142612 0.000010989 18 6 0.000390752 -0.000072529 0.000068750 19 6 -0.000248996 0.000068101 0.000308526 20 6 0.000130703 -0.000023525 0.000142624 21 6 0.000008347 0.000151537 0.000115383 22 6 0.000005481 -0.000017948 -0.000086902 23 6 0.000049185 0.000044311 -0.000041882 24 6 -0.000008495 -0.000044555 -0.000067965 25 6 0.000002019 -0.000059707 -0.000025198 26 6 0.000029139 0.000025064 -0.000013616 27 6 0.000035202 -0.000026400 0.000010494 28 6 0.000031756 0.000013144 -0.000030938 29 6 -0.000067829 0.000057153 -0.000025059 30 6 0.000029367 0.000041570 -0.000029786 31 6 -0.000002425 0.000025068 -0.000062364 32 6 0.000041259 0.000146631 0.000201187 33 6 0.000113219 -0.000073710 -0.000238112 34 6 -0.001829033 0.000041852 0.001760055 35 6 0.000796156 -0.000724091 0.000413514 36 6 0.000045698 -0.000209251 0.000942551 37 6 0.000471465 -0.000316934 -0.001746673 38 6 0.000295755 0.000057059 0.000306260 39 6 -0.000013722 -0.000025505 -0.000766548 40 6 0.000070377 -0.000006358 0.000012959 41 6 -0.000010721 -0.000016117 -0.000079964 42 6 -0.000012413 0.000004013 -0.000015201 43 6 -0.000005344 0.000120778 0.000005461 44 6 -0.000027532 -0.000003697 0.000000675 45 6 -0.000002300 -0.000014131 -0.000048222 46 6 -0.000001217 0.000043668 -0.000022876 47 6 0.000022946 -0.000094090 -0.000002555 48 6 -0.000006544 0.000013651 -0.000008751 49 6 0.000011976 -0.000075156 0.000086693 50 6 -0.000015758 0.000083680 0.000025043 51 6 -0.000501470 -0.000101333 -0.000654669 52 6 -0.000162482 0.000268610 -0.000125271 53 6 -0.000382569 0.000528411 0.001289528 54 6 0.002566684 -0.000065255 0.002400172 55 6 0.000376302 -0.000151147 -0.000011033 56 6 -0.000478362 -0.000330246 -0.001771017 57 6 -0.000014283 0.000002441 0.000034125 58 6 -0.000150526 -0.000021686 0.000206331 59 6 0.000065601 0.000020193 0.000042213 60 6 -0.000106041 0.000064361 0.000044577 61 6 -0.000009227 0.000051090 0.000003841 62 6 -0.000051586 -0.000042152 0.000039637 63 6 -0.000042110 0.000025332 0.000041693 64 6 -0.000001362 0.000066292 0.000032254 65 6 -0.000000695 0.000018864 -0.000018298 66 6 0.000019749 0.000055503 0.000001250 67 6 0.000000651 -0.000027004 -0.000058501 68 6 0.000012137 0.000029486 -0.000007360 69 6 -0.000005581 -0.000111304 -0.000044881 70 6 -0.000048782 0.000025605 -0.000010876 71 6 -0.000037856 -0.000254458 -0.000109234 72 6 -0.000122712 0.000016421 0.000044062 73 6 0.000575885 -0.000266318 -0.000767219 74 6 0.000022810 -0.000064376 0.000387175 75 6 -0.000213013 0.000572953 0.000226210 76 6 0.000436251 0.000887750 0.001475466 77 6 -0.000169966 0.000059409 -0.000138091 78 6 -0.000771077 -0.000984446 0.000497663 79 6 0.000182848 -0.000049552 0.000153670 80 6 -0.000456890 -0.000086935 0.000105875 81 6 -0.000034634 -0.000022712 -0.000063617 82 6 0.000011374 -0.000104559 -0.000038810 83 6 -0.000000756 -0.000004066 0.000003898 84 6 -0.000014034 -0.000046597 0.000126973 85 6 0.000181743 0.000035485 0.000020430 86 6 -0.000122245 0.000124971 0.000023603 87 6 0.000214900 0.000225771 -0.000197451 88 6 0.000088544 -0.000012235 0.000079616 89 6 -0.000261472 -0.000121477 -0.000267838 90 6 0.000112865 0.000024753 -0.000012354 91 6 -0.000057677 -0.000091155 0.000025598 92 6 0.000069611 0.000066629 -0.000043503 93 6 -0.000017977 0.000008373 -0.000051831 94 6 -0.000010391 0.000095304 -0.000006503 95 6 0.000051628 0.000028231 -0.000065157 96 6 0.000015117 -0.000009909 -0.000041031 97 6 -0.000030582 0.000041183 -0.000003808 98 6 0.000028115 0.000023561 -0.000003862 99 6 -0.000008707 0.000160291 -0.000129561 100 6 -0.000050038 -0.000086192 0.000139732 101 6 0.000089803 -0.000058887 0.000002177 102 6 -0.000000972 0.000087223 0.000062516 103 6 0.000033509 -0.000035501 0.000004207 104 6 0.000011708 0.000076910 -0.000026247 105 6 -0.000028098 -0.000034227 0.000048538 106 6 0.000108934 0.000067243 -0.000079683 107 6 0.000052448 0.000169540 0.000050565 108 6 -0.000018040 -0.000188515 0.000059721 109 6 0.000004061 -0.000026891 0.000022964 110 1 -0.000000770 0.000016291 0.000012603 111 6 0.000102580 0.000049269 0.000066243 112 1 0.000002310 -0.000011188 0.000020314 113 6 0.000023155 0.000055782 0.000010359 114 1 -0.000001818 0.000023658 -0.000006221 115 6 -0.000026981 -0.000006202 0.000011029 116 1 -0.000001493 0.000018637 -0.000012930 117 6 0.000014870 0.000033036 -0.000023005 118 1 0.000001438 0.000020259 -0.000011139 119 6 -0.000026761 -0.000021088 0.000003219 120 1 0.000008674 0.000008885 -0.000030975 121 6 0.000071508 -0.000089851 0.000017473 122 1 -0.000006934 -0.000015227 -0.000015980 123 6 0.000004302 0.000022158 -0.000040650 124 1 -0.000001855 -0.000026948 -0.000003461 125 6 0.000042861 -0.000076054 0.000026038 126 1 -0.000001699 -0.000013292 0.000011884 127 6 0.000009994 -0.000000475 -0.000039362 128 1 0.000010035 -0.000018726 0.000015623 129 6 -0.000075869 -0.000122890 0.000041738 130 1 0.000002391 -0.000015164 0.000012112 131 6 -0.000004952 0.000007649 0.000070670 132 1 -0.000008720 0.000009851 -0.000028514 133 6 -0.000049920 0.000015566 -0.000071308 134 1 -0.000008825 -0.000018408 0.000014195 135 6 -0.000036032 0.000048091 -0.000041155 136 1 -0.000002424 0.000020764 -0.000012885 137 6 -0.000128801 0.000050896 0.000106984 138 1 -0.000002376 -0.000012046 0.000021520 139 6 0.000007427 -0.000023045 0.000023907 140 1 0.000001006 0.000018194 -0.000012757 141 6 -0.000021958 -0.000044110 0.000009152 142 1 0.000000346 0.000015713 0.000012371 143 6 -0.000037236 0.000078345 0.000019647 144 1 0.000001265 0.000024759 -0.000005257 145 6 -0.000044927 0.000067579 -0.000041880 146 1 0.000000607 -0.000024976 -0.000004806 147 6 -0.000118083 -0.000123929 -0.000034344 148 1 0.000006908 -0.000014980 -0.000016988 149 6 0.000707733 -0.005952189 -0.004748413 150 6 -0.000898988 0.010733403 -0.017833455 151 1 -0.000674301 -0.004476071 0.001911728 152 1 0.000249879 -0.000032740 0.016454165 ------------------------------------------------------------------- Cartesian Forces: Max 0.017833455 RMS 0.001347625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008555884 RMS 0.000374554 Search for a saddle point. Step number 4 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09032 0.00745 0.00903 0.01065 0.01111 Eigenvalues --- 0.01122 0.01135 0.01159 0.01168 0.01351 Eigenvalues --- 0.01399 0.01444 0.01445 0.01447 0.01450 Eigenvalues --- 0.01459 0.01484 0.01493 0.01512 0.01516 Eigenvalues --- 0.01524 0.01534 0.01564 0.01574 0.01578 Eigenvalues --- 0.01581 0.01603 0.01657 0.01664 0.01681 Eigenvalues --- 0.01709 0.01718 0.01734 0.01740 0.01747 Eigenvalues --- 0.01754 0.01777 0.01801 0.01810 0.01819 Eigenvalues --- 0.01825 0.01841 0.01847 0.01847 0.01858 Eigenvalues --- 0.01862 0.01865 0.01873 0.01878 0.01879 Eigenvalues --- 0.01886 0.01888 0.01893 0.01919 0.01927 Eigenvalues --- 0.01933 0.01939 0.01946 0.01962 0.01971 Eigenvalues --- 0.01974 0.01985 0.01989 0.02003 0.02022 Eigenvalues --- 0.02032 0.02051 0.02075 0.02087 0.02106 Eigenvalues --- 0.02113 0.02117 0.02117 0.02118 0.02124 Eigenvalues --- 0.02125 0.02140 0.02143 0.02148 0.02148 Eigenvalues --- 0.02152 0.02159 0.02193 0.02194 0.02203 Eigenvalues --- 0.02205 0.02207 0.02224 0.02234 0.02241 Eigenvalues --- 0.02243 0.02247 0.02253 0.02261 0.02272 Eigenvalues --- 0.02303 0.02310 0.02319 0.02323 0.02327 Eigenvalues --- 0.02338 0.02356 0.02369 0.02374 0.02388 Eigenvalues --- 0.02398 0.02404 0.02413 0.02423 0.02426 Eigenvalues --- 0.02433 0.02451 0.02468 0.02538 0.02543 Eigenvalues --- 0.02550 0.02574 0.02626 0.02638 0.02660 Eigenvalues --- 0.02678 0.02707 0.02724 0.02725 0.02783 Eigenvalues --- 0.02867 0.02872 0.02879 0.02883 0.02981 Eigenvalues --- 0.03011 0.03092 0.03179 0.03265 0.03325 Eigenvalues --- 0.03561 0.03629 0.03731 0.04060 0.04556 Eigenvalues --- 0.05103 0.05196 0.06407 0.08829 0.08864 Eigenvalues --- 0.09251 0.10077 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11540 0.11545 0.11610 0.11617 Eigenvalues --- 0.11748 0.11766 0.11777 0.12121 0.12158 Eigenvalues --- 0.12168 0.12180 0.12192 0.12202 0.12265 Eigenvalues --- 0.12266 0.12275 0.12284 0.12938 0.12962 Eigenvalues --- 0.13102 0.13124 0.13263 0.13302 0.13310 Eigenvalues --- 0.13353 0.13397 0.13506 0.13567 0.13837 Eigenvalues --- 0.13898 0.13920 0.13944 0.13959 0.13969 Eigenvalues --- 0.14029 0.14174 0.14294 0.14296 0.14454 Eigenvalues --- 0.14816 0.14937 0.14960 0.15013 0.15032 Eigenvalues --- 0.15060 0.15091 0.15176 0.15350 0.15479 Eigenvalues --- 0.15509 0.15811 0.15849 0.15884 0.15958 Eigenvalues --- 0.16083 0.16094 0.16132 0.16216 0.16245 Eigenvalues --- 0.16309 0.16562 0.16589 0.16676 0.16723 Eigenvalues --- 0.16923 0.17018 0.17060 0.17074 0.17142 Eigenvalues --- 0.17270 0.17495 0.17538 0.17728 0.17765 Eigenvalues --- 0.17836 0.17871 0.17890 0.17944 0.17977 Eigenvalues --- 0.18190 0.18213 0.18242 0.18280 0.18334 Eigenvalues --- 0.18347 0.18372 0.18376 0.18426 0.18479 Eigenvalues --- 0.18536 0.18776 0.18925 0.18971 0.19236 Eigenvalues --- 0.19350 0.19622 0.19841 0.20037 0.20186 Eigenvalues --- 0.20244 0.20294 0.20522 0.20688 0.20740 Eigenvalues --- 0.20807 0.20900 0.21032 0.21073 0.21094 Eigenvalues --- 0.21224 0.21403 0.21494 0.21545 0.21559 Eigenvalues --- 0.21699 0.21803 0.21831 0.21855 0.21980 Eigenvalues --- 0.22169 0.22208 0.22246 0.22248 0.22412 Eigenvalues --- 0.22890 0.23198 0.23251 0.23520 0.23656 Eigenvalues --- 0.23700 0.23740 0.23857 0.23996 0.24172 Eigenvalues --- 0.24571 0.24843 0.24888 0.25595 0.25728 Eigenvalues --- 0.25775 0.26047 0.26162 0.26337 0.26375 Eigenvalues --- 0.26414 0.26473 0.26530 0.26641 0.26680 Eigenvalues --- 0.26694 0.26766 0.26963 0.27011 0.27053 Eigenvalues --- 0.27198 0.27281 0.27497 0.27602 0.27828 Eigenvalues --- 0.27894 0.27904 0.28002 0.28036 0.28082 Eigenvalues --- 0.28191 0.28333 0.28362 0.28460 0.28505 Eigenvalues --- 0.28573 0.28728 0.28740 0.28745 0.28793 Eigenvalues --- 0.29558 0.29677 0.29769 0.29834 0.29842 Eigenvalues --- 0.30215 0.30233 0.30258 0.30522 0.30548 Eigenvalues --- 0.30703 0.31276 0.31621 0.31744 0.31989 Eigenvalues --- 0.32191 0.32206 0.32219 0.32586 0.32610 Eigenvalues --- 0.32824 0.32982 0.33091 0.33165 0.33231 Eigenvalues --- 0.33802 0.33941 0.33979 0.34019 0.34058 Eigenvalues --- 0.34599 0.34646 0.34649 0.34931 0.35090 Eigenvalues --- 0.35299 0.35436 0.35505 0.35576 0.35670 Eigenvalues --- 0.35856 0.36104 0.36112 0.36117 0.36164 Eigenvalues --- 0.36179 0.36180 0.36193 0.36306 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36426 0.36449 Eigenvalues --- 0.36453 0.36576 0.36582 0.36608 0.36609 Eigenvalues --- 0.36708 0.36863 0.37000 0.37016 0.37732 Eigenvalues --- 0.37765 0.37778 0.37876 0.38290 0.38497 Eigenvalues --- 0.38548 0.38605 0.38626 0.38682 0.38826 Eigenvalues --- 0.38907 0.39106 0.39145 0.39454 0.39519 Eigenvalues --- 0.39588 0.39693 0.39725 0.39972 0.40162 Eigenvalues --- 0.40264 0.40341 0.40781 0.40830 0.40883 Eigenvalues --- 0.40981 0.41010 0.41073 0.41145 0.41154 Eigenvalues --- 0.41303 0.41314 0.41323 0.41591 0.41746 Eigenvalues --- 0.41774 0.41788 0.41925 0.41962 0.42715 Eigenvalues --- 0.42977 0.43009 0.43150 0.43199 0.43293 Eigenvalues --- 0.43325 0.43461 0.43546 0.45052 0.45967 Eigenvalues --- 0.48295 0.48307 0.48370 0.48400 0.49479 Eigenvalues --- 0.49680 0.49687 0.49761 0.49777 0.49789 Eigenvectors required to have negative eigenvalues: R207 R206 R209 D394 D256 1 0.47392 0.45117 -0.41139 -0.24353 0.24219 D390 D260 R208 D259 A397 1 -0.23495 0.22993 0.20446 -0.11467 -0.10923 RFO step: Lambda0=7.028146575D-04 Lambda=-2.46955372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00935758 RMS(Int)= 0.00028009 Iteration 2 RMS(Cart)= 0.00019940 RMS(Int)= 0.00018676 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00018676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75101 -0.00007 0.00000 -0.00060 -0.00061 2.75041 R2 2.67462 0.00009 0.00000 0.00024 0.00024 2.67486 R3 2.69902 0.00006 0.00000 0.00026 0.00026 2.69928 R4 2.67639 0.00006 0.00000 0.00080 0.00079 2.67718 R5 2.71353 0.00010 0.00000 0.00014 0.00012 2.71366 R6 2.71556 -0.00007 0.00000 -0.00086 -0.00087 2.71469 R7 2.69907 0.00004 0.00000 -0.00016 -0.00016 2.69891 R8 2.71040 0.00006 0.00000 -0.00060 -0.00061 2.70979 R9 2.67615 -0.00002 0.00000 0.00016 0.00016 2.67631 R10 2.70155 -0.00002 0.00000 -0.00054 -0.00052 2.70103 R11 2.67961 -0.00001 0.00000 0.00011 0.00011 2.67973 R12 2.69855 0.00011 0.00000 0.00019 0.00017 2.69872 R13 2.71435 0.00000 0.00000 -0.00003 -0.00004 2.71431 R14 2.67980 0.00000 0.00000 -0.00046 -0.00047 2.67933 R15 2.71265 -0.00004 0.00000 -0.00056 -0.00056 2.71210 R16 2.67951 0.00006 0.00000 0.00059 0.00058 2.68009 R17 2.71220 0.00008 0.00000 0.00012 0.00009 2.71229 R18 2.70582 0.00003 0.00000 0.00029 0.00028 2.70610 R19 2.70033 0.00004 0.00000 0.00005 0.00005 2.70038 R20 2.70608 0.00001 0.00000 0.00051 0.00050 2.70658 R21 2.70609 0.00002 0.00000 0.00052 0.00052 2.70660 R22 2.68577 0.00009 0.00000 0.00009 0.00005 2.68581 R23 2.68031 0.00004 0.00000 0.00060 0.00060 2.68091 R24 2.74876 -0.00003 0.00000 -0.00044 -0.00045 2.74831 R25 2.67816 0.00004 0.00000 0.00061 0.00060 2.67876 R26 2.69811 0.00004 0.00000 -0.00011 -0.00011 2.69800 R27 2.67643 -0.00001 0.00000 0.00058 0.00058 2.67701 R28 2.71534 0.00006 0.00000 -0.00107 -0.00110 2.71424 R29 2.71614 -0.00001 0.00000 0.00024 0.00023 2.71637 R30 2.70088 0.00002 0.00000 0.00013 0.00013 2.70101 R31 2.71248 0.00000 0.00000 0.00076 0.00075 2.71324 R32 2.67513 0.00008 0.00000 0.00067 0.00065 2.67578 R33 2.69401 0.00026 0.00000 -0.00020 -0.00019 2.69382 R34 2.69161 0.00032 0.00000 -0.00017 -0.00019 2.69142 R35 2.71150 -0.00014 0.00000 -0.00113 -0.00113 2.71037 R36 2.69299 -0.00029 0.00000 -0.00069 -0.00064 2.69235 R37 2.67443 0.00020 0.00000 -0.00009 -0.00012 2.67430 R38 2.70964 -0.00001 0.00000 -0.00013 -0.00012 2.70952 R39 2.71051 -0.00020 0.00000 -0.00207 -0.00207 2.70843 R40 2.70365 0.00002 0.00000 -0.00034 -0.00037 2.70328 R41 2.68350 0.00008 0.00000 0.00022 0.00019 2.68369 R42 2.70361 0.00005 0.00000 -0.00032 -0.00035 2.70327 R43 2.70589 0.00000 0.00000 0.00022 0.00021 2.70610 R44 2.71224 0.00007 0.00000 0.00008 0.00003 2.71227 R45 2.67942 0.00009 0.00000 0.00073 0.00073 2.68015 R46 2.68028 0.00004 0.00000 0.00062 0.00061 2.68090 R47 2.71412 0.00002 0.00000 -0.00028 -0.00032 2.71380 R48 2.70037 0.00005 0.00000 0.00043 0.00042 2.70080 R49 2.74692 0.00000 0.00000 -0.00038 -0.00037 2.74655 R50 2.67774 0.00002 0.00000 0.00042 0.00042 2.67816 R51 2.70125 0.00000 0.00000 0.00005 0.00006 2.70130 R52 2.68027 -0.00003 0.00000 0.00012 0.00012 2.68040 R53 2.71807 0.00002 0.00000 -0.00017 -0.00017 2.71789 R54 2.71112 0.00000 0.00000 -0.00040 -0.00040 2.71071 R55 2.69983 0.00001 0.00000 -0.00004 -0.00004 2.69979 R56 2.71212 0.00000 0.00000 -0.00073 -0.00073 2.71139 R57 2.68283 0.00001 0.00000 0.00153 0.00152 2.68435 R58 2.69684 0.00014 0.00000 -0.00066 -0.00067 2.69617 R59 2.69362 0.00004 0.00000 -0.00004 -0.00002 2.69360 R60 2.74073 -0.00007 0.00000 0.00122 0.00139 2.74212 R61 2.68478 0.00000 0.00000 0.00420 0.00418 2.68895 R62 2.65992 0.00116 0.00000 0.00859 0.00877 2.66870 R63 2.68248 0.00038 0.00000 0.00291 0.00290 2.68537 R64 2.81483 -0.00125 0.00000 -0.00102 -0.00098 2.81385 R65 2.71463 -0.00021 0.00000 -0.00162 -0.00167 2.71297 R66 2.67810 0.00011 0.00000 0.00158 0.00165 2.67974 R67 2.71446 -0.00006 0.00000 -0.00155 -0.00155 2.71292 R68 2.71044 -0.00026 0.00000 -0.00179 -0.00182 2.70862 R69 2.70969 0.00001 0.00000 -0.00026 -0.00028 2.70941 R70 2.67425 0.00026 0.00000 0.00016 0.00010 2.67435 R71 2.67973 -0.00002 0.00000 -0.00025 -0.00027 2.67946 R72 2.71445 -0.00002 0.00000 -0.00016 -0.00019 2.71426 R73 2.69840 0.00014 0.00000 0.00045 0.00043 2.69883 R74 2.70026 0.00004 0.00000 0.00021 0.00021 2.70046 R75 2.71133 0.00004 0.00000 0.00026 0.00026 2.71159 R76 2.67618 0.00002 0.00000 -0.00003 -0.00006 2.67612 R77 2.74641 -0.00002 0.00000 -0.00020 -0.00018 2.74623 R78 2.67802 0.00000 0.00000 -0.00020 -0.00019 2.67783 R79 2.70104 0.00002 0.00000 0.00034 0.00034 2.70138 R80 2.67769 -0.00001 0.00000 0.00008 0.00008 2.67777 R81 2.71732 0.00003 0.00000 0.00001 0.00002 2.71734 R82 2.71200 0.00002 0.00000 0.00026 0.00026 2.71227 R83 2.70142 0.00000 0.00000 0.00019 0.00019 2.70161 R84 2.71056 0.00000 0.00000 -0.00031 -0.00032 2.71024 R85 2.67672 0.00004 0.00000 0.00001 0.00001 2.67673 R86 2.70016 0.00005 0.00000 0.00045 0.00044 2.70061 R87 2.69934 -0.00002 0.00000 -0.00080 -0.00080 2.69854 R88 2.71347 0.00001 0.00000 -0.00157 -0.00157 2.71190 R89 2.67959 0.00002 0.00000 0.00044 0.00041 2.68000 R90 2.68155 -0.00013 0.00000 -0.00104 -0.00104 2.68052 R91 2.70514 0.00024 0.00000 -0.00184 -0.00190 2.70325 R92 2.70771 -0.00026 0.00000 -0.00091 -0.00096 2.70675 R93 2.69299 -0.00089 0.00000 -0.00634 -0.00646 2.68653 R94 2.68339 0.00053 0.00000 0.00005 0.00027 2.68367 R95 2.66064 0.00108 0.00000 0.00611 0.00602 2.66666 R96 2.81783 -0.00219 0.00000 -0.00643 -0.00613 2.81170 R97 2.69308 -0.00030 0.00000 -0.00090 -0.00084 2.69224 R98 2.71181 -0.00012 0.00000 -0.00191 -0.00189 2.70992 R99 2.69155 0.00039 0.00000 -0.00030 -0.00035 2.69121 R100 2.70153 -0.00002 0.00000 -0.00054 -0.00054 2.70099 R101 2.67616 -0.00001 0.00000 0.00008 0.00007 2.67623 R102 2.71034 0.00007 0.00000 -0.00042 -0.00044 2.70989 R103 2.71269 -0.00006 0.00000 -0.00056 -0.00056 2.71213 R104 2.71696 -0.00001 0.00000 0.00004 0.00003 2.71699 R105 2.67712 0.00006 0.00000 0.00037 0.00036 2.67748 R106 2.67799 0.00000 0.00000 -0.00014 -0.00013 2.67786 R107 2.74671 -0.00001 0.00000 -0.00022 -0.00022 2.74649 R108 2.69842 0.00009 0.00000 -0.00009 -0.00009 2.69832 R109 2.67719 0.00004 0.00000 0.00025 0.00025 2.67743 R110 2.71697 0.00000 0.00000 0.00005 0.00006 2.71702 R111 2.70128 0.00000 0.00000 0.00021 0.00021 2.70150 R112 2.71130 0.00004 0.00000 0.00028 0.00028 2.71158 R113 2.67612 0.00004 0.00000 0.00008 0.00007 2.67619 R114 2.70043 0.00002 0.00000 0.00038 0.00038 2.70081 R115 2.71389 0.00006 0.00000 0.00008 0.00006 2.71395 R116 2.67969 -0.00002 0.00000 0.00031 0.00030 2.67998 R117 2.71088 0.00004 0.00000 -0.00025 -0.00026 2.71062 R118 2.70598 -0.00001 0.00000 0.00038 0.00037 2.70636 R119 2.70387 -0.00015 0.00000 -0.00070 -0.00071 2.70317 R120 2.68193 0.00006 0.00000 0.00009 0.00011 2.68205 R121 2.70412 -0.00014 0.00000 -0.00117 -0.00121 2.70291 R122 2.70758 -0.00031 0.00000 -0.00072 -0.00071 2.70688 R123 2.70427 0.00032 0.00000 0.00002 0.00023 2.70450 R124 2.68142 -0.00008 0.00000 -0.00105 -0.00102 2.68040 R125 2.68360 0.00034 0.00000 0.00615 0.00616 2.68976 R126 2.74141 -0.00036 0.00000 0.00088 0.00071 2.74212 R127 2.69298 0.00012 0.00000 0.00151 0.00160 2.69457 R128 2.69207 -0.00089 0.00000 -0.00370 -0.00342 2.68865 R129 2.69418 0.00028 0.00000 -0.00026 -0.00024 2.69393 R130 2.67518 0.00007 0.00000 0.00035 0.00029 2.67547 R131 2.71290 -0.00007 0.00000 -0.00013 -0.00019 2.71271 R132 2.71570 -0.00010 0.00000 -0.00097 -0.00096 2.71474 R133 2.71350 0.00011 0.00000 0.00011 0.00010 2.71360 R134 2.67628 0.00009 0.00000 0.00084 0.00083 2.67711 R135 2.67962 -0.00001 0.00000 0.00008 0.00009 2.67971 R136 2.70604 -0.00003 0.00000 0.00028 0.00026 2.70629 R137 2.71094 0.00003 0.00000 -0.00035 -0.00038 2.71057 R138 2.67972 0.00000 0.00000 0.00019 0.00017 2.67989 R139 2.67952 0.00004 0.00000 0.00047 0.00043 2.67994 R140 2.71365 -0.00004 0.00000 -0.00174 -0.00171 2.71194 R141 2.69927 0.00001 0.00000 -0.00084 -0.00084 2.69844 R142 2.69647 0.00028 0.00000 -0.00005 -0.00011 2.69636 R143 2.68301 -0.00004 0.00000 0.00120 0.00118 2.68419 R144 2.71211 -0.00002 0.00000 -0.00048 -0.00045 2.71166 R145 2.71600 -0.00003 0.00000 0.00065 0.00065 2.71665 R146 2.71539 -0.00001 0.00000 -0.00102 -0.00112 2.71427 R147 2.67635 0.00001 0.00000 0.00057 0.00056 2.67690 R148 2.67459 0.00010 0.00000 0.00022 0.00021 2.67480 R149 2.70009 0.00007 0.00000 0.00054 0.00052 2.70061 R150 2.67685 0.00000 0.00000 -0.00024 -0.00025 2.67661 R151 2.71066 -0.00001 0.00000 -0.00050 -0.00051 2.71015 R152 2.71127 0.00000 0.00000 -0.00067 -0.00069 2.71057 R153 2.71804 0.00001 0.00000 -0.00013 -0.00013 2.71791 R154 2.68026 -0.00003 0.00000 0.00015 0.00016 2.68042 R155 2.67808 0.00009 0.00000 0.00060 0.00059 2.67867 R156 2.71205 0.00000 0.00000 0.00025 0.00025 2.71229 R157 2.71735 0.00000 0.00000 -0.00005 -0.00007 2.71729 R158 2.67769 0.00000 0.00000 0.00004 0.00004 2.67773 R159 2.67771 0.00002 0.00000 0.00045 0.00044 2.67815 R160 2.75113 -0.00012 0.00000 -0.00057 -0.00059 2.75054 R161 2.69890 0.00009 0.00000 0.00041 0.00040 2.69930 R162 2.69896 0.00008 0.00000 -0.00002 -0.00002 2.69894 R163 2.74684 -0.00004 0.00000 -0.00038 -0.00037 2.74647 R164 2.69829 0.00012 0.00000 0.00004 0.00004 2.69833 R165 2.70119 0.00002 0.00000 0.00030 0.00031 2.70150 R166 2.74656 -0.00006 0.00000 -0.00040 -0.00039 2.74617 R167 2.70095 0.00004 0.00000 0.00043 0.00044 2.70139 R168 2.70132 0.00001 0.00000 0.00032 0.00033 2.70165 R169 2.74711 -0.00006 0.00000 -0.00055 -0.00054 2.74657 R170 2.70115 0.00002 0.00000 0.00016 0.00016 2.70131 R171 2.69967 0.00006 0.00000 0.00011 0.00010 2.69977 R172 2.74916 -0.00014 0.00000 -0.00096 -0.00101 2.74816 R173 2.69792 0.00007 0.00000 0.00012 0.00011 2.69804 R174 2.70068 0.00006 0.00000 0.00047 0.00047 2.70114 R175 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R176 2.59673 -0.00003 0.00000 -0.00014 -0.00013 2.59660 R177 2.05178 0.00000 0.00000 0.00001 0.00001 2.05179 R178 2.59851 -0.00003 0.00000 0.00011 0.00011 2.59863 R179 2.05166 0.00000 0.00000 0.00001 0.00001 2.05166 R180 2.05149 0.00000 0.00000 -0.00002 -0.00002 2.05147 R181 2.59690 -0.00001 0.00000 -0.00022 -0.00021 2.59668 R182 2.05158 0.00000 0.00000 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0.00330 0.00001 0.00000 -0.00002 0.00000 0.00330 D650 2.77454 0.00001 0.00000 0.00253 0.00254 2.77708 D651 -2.75674 0.00002 0.00000 0.00473 0.00474 -2.75199 D652 0.01450 0.00002 0.00000 0.00728 0.00728 0.02178 D653 2.93912 0.00000 0.00000 0.00038 0.00038 2.93950 D654 -0.36690 -0.00002 0.00000 -0.00038 -0.00038 -0.36728 D655 -0.57888 0.00000 0.00000 -0.00435 -0.00435 -0.58323 D656 2.39829 -0.00002 0.00000 -0.00511 -0.00512 2.39317 D657 -2.93735 -0.00002 0.00000 -0.00261 -0.00261 -2.93996 D658 0.37102 -0.00003 0.00000 -0.00129 -0.00130 0.36972 D659 0.56926 -0.00001 0.00000 -0.00513 -0.00513 0.56413 D660 -2.40555 -0.00001 0.00000 -0.00381 -0.00382 -2.40937 D661 -0.00468 -0.00001 0.00000 -0.00111 -0.00113 -0.00581 D662 2.76588 0.00000 0.00000 0.00020 0.00019 2.76607 D663 -2.77176 -0.00004 0.00000 -0.00311 -0.00312 -2.77488 D664 -0.00120 -0.00003 0.00000 -0.00180 -0.00181 -0.00301 D665 -0.36527 0.00001 0.00000 0.00392 0.00393 -0.36134 D666 2.93961 0.00001 0.00000 0.00332 0.00332 2.94293 D667 2.40703 0.00003 0.00000 0.00587 0.00589 2.41292 D668 -0.57127 0.00002 0.00000 0.00527 0.00527 -0.56600 D669 -2.93342 0.00000 0.00000 0.00123 0.00123 -2.93218 D670 0.37504 0.00001 0.00000 0.00142 0.00142 0.37646 D671 0.57434 -0.00001 0.00000 -0.00019 -0.00020 0.57414 D672 -2.40040 -0.00001 0.00000 -0.00001 -0.00001 -2.40040 D673 -0.00333 -0.00001 0.00000 -0.00139 -0.00139 -0.00472 D674 2.76514 -0.00002 0.00000 -0.00334 -0.00335 2.76179 D675 -2.76855 0.00000 0.00000 0.00184 0.00185 -2.76670 D676 -0.00009 -0.00001 0.00000 -0.00011 -0.00011 -0.00020 D677 -0.37183 -0.00001 0.00000 -0.00155 -0.00156 -0.37338 D678 2.93250 -0.00001 0.00000 -0.00156 -0.00156 2.93095 D679 2.39831 -0.00002 0.00000 -0.00483 -0.00485 2.39347 D680 -0.58054 -0.00002 0.00000 -0.00484 -0.00485 -0.58539 D681 0.37428 0.00001 0.00000 0.00194 0.00194 0.37623 D682 -2.93311 0.00000 0.00000 0.00024 0.00024 -2.93286 D683 -2.39900 0.00002 0.00000 0.00393 0.00395 -2.39505 D684 0.57680 0.00001 0.00000 0.00224 0.00225 0.57905 D685 0.00667 0.00002 0.00000 0.00191 0.00193 0.00860 D686 2.78326 0.00006 0.00000 0.00776 0.00779 2.79105 D687 -2.76265 0.00001 0.00000 0.00135 0.00137 -2.76128 D688 0.01394 0.00005 0.00000 0.00721 0.00723 0.02117 D689 2.93484 0.00000 0.00000 0.00095 0.00095 2.93579 D690 -0.37061 0.00000 0.00000 0.00109 0.00108 -0.36953 D691 -0.57362 0.00002 0.00000 0.00159 0.00159 -0.57203 D692 2.40412 0.00001 0.00000 0.00173 0.00172 2.40584 D693 -2.93526 0.00001 0.00000 -0.00099 -0.00099 -2.93626 D694 0.37285 -0.00001 0.00000 -0.00131 -0.00132 0.37153 D695 0.56686 -0.00003 0.00000 -0.00677 -0.00678 0.56008 D696 -2.40821 -0.00005 0.00000 -0.00709 -0.00711 -2.41532 D697 -0.01948 -0.00003 0.00000 -0.00641 -0.00642 -0.02590 D698 2.75282 -0.00004 0.00000 -0.00762 -0.00761 2.74520 D699 -2.77730 -0.00003 0.00000 -0.00398 -0.00399 -2.78129 D700 -0.00500 -0.00005 0.00000 -0.00519 -0.00519 -0.01019 D701 -0.36210 0.00001 0.00000 0.00295 0.00296 -0.35914 D702 2.93887 0.00001 0.00000 0.00172 0.00172 2.94060 D703 2.39879 0.00002 0.00000 0.00015 0.00016 2.39895 D704 -0.58342 0.00001 0.00000 -0.00109 -0.00108 -0.58450 D705 0.37870 0.00001 0.00000 0.00398 0.00399 0.38269 D706 -2.93281 0.00000 0.00000 0.00122 0.00122 -2.93158 D707 -2.39944 0.00004 0.00000 0.00502 0.00502 -2.39441 D708 0.57224 0.00003 0.00000 0.00227 0.00226 0.57450 D709 0.00410 0.00000 0.00000 0.00042 0.00042 0.00452 D710 -2.97662 0.00001 0.00000 0.00030 0.00030 -2.97631 D711 2.98077 0.00000 0.00000 0.00044 0.00044 2.98121 D712 0.00005 0.00001 0.00000 0.00032 0.00032 0.00037 D713 0.00272 0.00000 0.00000 0.00149 0.00149 0.00421 D714 2.97959 0.00001 0.00000 0.00000 0.00000 2.97958 D715 -2.97751 -0.00001 0.00000 0.00095 0.00095 -2.97656 D716 -0.00065 0.00000 0.00000 -0.00054 -0.00054 -0.00119 D717 0.00133 0.00000 0.00000 0.00143 0.00143 0.00276 D718 -2.97843 0.00001 0.00000 0.00153 0.00153 -2.97690 D719 2.97910 -0.00001 0.00000 -0.00028 -0.00028 2.97882 D720 -0.00066 0.00000 0.00000 -0.00018 -0.00018 -0.00084 D721 0.00690 -0.00001 0.00000 0.00093 0.00093 0.00783 D722 -2.97718 -0.00001 0.00000 -0.00044 -0.00044 -2.97762 D723 2.98414 0.00000 0.00000 0.00091 0.00091 2.98505 D724 0.00005 0.00000 0.00000 -0.00045 -0.00045 -0.00040 D725 0.00290 -0.00002 0.00000 0.00083 0.00083 0.00373 D726 -2.97639 0.00001 0.00000 0.00162 0.00162 -2.97477 D727 2.97652 -0.00003 0.00000 -0.00173 -0.00173 2.97479 D728 -0.00277 -0.00001 0.00000 -0.00094 -0.00094 -0.00371 D729 -0.00287 0.00002 0.00000 -0.00078 -0.00078 -0.00365 D730 -2.97654 0.00003 0.00000 0.00196 0.00196 -2.97459 D731 2.97631 0.00000 0.00000 -0.00152 -0.00152 2.97479 D732 0.00264 0.00001 0.00000 0.00122 0.00122 0.00385 D733 -0.00701 0.00002 0.00000 -0.00061 -0.00060 -0.00761 D734 2.97709 0.00002 0.00000 0.00059 0.00060 2.97769 D735 -2.98407 0.00000 0.00000 -0.00091 -0.00092 -2.98499 D736 0.00003 0.00000 0.00000 0.00028 0.00028 0.00031 D737 -0.00270 0.00000 0.00000 -0.00158 -0.00158 -0.00428 D738 2.97752 0.00000 0.00000 -0.00098 -0.00097 2.97655 D739 -2.97949 -0.00001 0.00000 -0.00028 -0.00029 -2.97978 D740 0.00072 0.00000 0.00000 0.00032 0.00032 0.00105 D741 -0.00127 0.00000 0.00000 -0.00157 -0.00157 -0.00284 D742 -2.97901 0.00001 0.00000 0.00012 0.00013 -2.97888 D743 2.97836 -0.00001 0.00000 -0.00143 -0.00143 2.97692 D744 0.00062 0.00000 0.00000 0.00026 0.00026 0.00088 D745 -0.00405 -0.00001 0.00000 -0.00045 -0.00046 -0.00450 D746 2.97665 -0.00001 0.00000 -0.00046 -0.00047 2.97618 D747 -2.98077 0.00000 0.00000 -0.00027 -0.00028 -2.98104 D748 -0.00007 -0.00001 0.00000 -0.00028 -0.00029 -0.00036 D749 0.26249 -0.00066 0.00000 -0.00577 -0.00555 0.25694 D750 2.60765 0.00026 0.00000 -0.00735 -0.00734 2.60031 D751 -1.69895 -0.00032 0.00000 -0.04350 -0.04397 -1.74292 D752 -2.60389 -0.00039 0.00000 -0.00066 -0.00055 -2.60444 D753 -0.25873 0.00053 0.00000 -0.00224 -0.00234 -0.26107 D754 1.71786 -0.00006 0.00000 -0.03840 -0.03897 1.67888 D755 1.84442 0.00056 0.00000 0.04179 0.04027 1.88469 D756 -1.88980 -0.00018 0.00000 0.01681 0.01557 -1.87423 D757 -3.12947 0.00001 0.00000 -0.02061 -0.02275 3.13097 Item Value Threshold Converged? Maximum Force 0.008556 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.109590 0.001800 NO RMS Displacement 0.009351 0.001200 NO Predicted change in Energy=-1.009037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.177418 3.252831 1.223566 2 6 0 -4.941745 1.868076 2.842653 3 6 0 -6.167180 2.454087 2.440218 4 6 0 -3.690561 -0.182786 3.378568 5 6 0 -4.935850 0.527912 3.358439 6 6 0 -2.458486 -2.177870 2.670024 7 6 0 -3.691559 -1.556709 3.034939 8 6 0 -1.237854 -3.374772 0.906562 9 6 0 -2.460725 -3.103493 1.571700 10 6 0 -0.000278 -3.263264 -1.219262 11 6 0 -1.238494 -3.458167 -0.526293 12 6 0 -6.169018 2.167463 -2.720723 13 6 0 -4.957390 3.329692 -0.917721 14 6 0 -6.176882 3.092331 -1.598373 15 6 0 -3.712018 3.211360 1.201846 16 6 0 -4.959775 3.399539 0.516891 17 6 0 -2.461089 1.875169 2.819509 18 6 0 -3.700134 2.419296 2.375489 19 6 0 -1.233222 -0.172625 3.379042 20 6 0 -2.456654 0.537414 3.336723 21 6 0 -0.000017 -2.177636 2.653849 22 6 0 -1.234170 -1.565655 3.039495 23 6 0 1.237474 -3.375046 0.906517 24 6 0 -0.000146 -3.096103 1.570690 25 6 0 2.462994 -3.269648 -1.216522 26 6 0 1.237964 -3.458258 -0.526340 27 6 0 -6.164092 -1.930915 -2.895192 28 6 0 -4.938559 0.143330 -3.396566 29 6 0 -6.162237 -0.573702 -3.415162 30 6 0 -3.700588 2.140835 -2.645203 31 6 0 -4.940484 1.536914 -3.040933 32 6 0 -2.481550 3.411640 -0.921801 33 6 0 -3.703653 3.070819 -1.571455 34 6 0 -1.274420 3.326695 1.245087 35 6 0 -2.482644 3.469787 0.528103 36 6 0 0.000410 1.883767 2.813059 37 6 0 -1.239857 2.448966 2.362113 38 6 0 1.233697 -0.173164 3.379163 39 6 0 0.000341 0.553167 3.303361 40 6 0 2.458538 -2.178739 2.670086 41 6 0 1.234339 -1.566118 3.039544 42 6 0 3.697018 -3.347814 0.898034 43 6 0 2.460483 -3.104154 1.571620 44 6 0 -6.164057 -3.396087 0.923267 45 6 0 -4.943749 -3.250096 -1.207500 46 6 0 -6.166424 -3.475894 -0.527780 47 6 0 -3.697532 -1.900173 -2.846489 48 6 0 -4.942909 -2.462018 -2.410265 49 6 0 -2.461435 0.143184 -3.387580 50 6 0 -3.696511 -0.571928 -3.338560 51 6 0 -1.241835 2.125536 -2.614283 52 6 0 -2.465374 1.528263 -3.012109 53 6 0 -1.247280 3.076033 -1.545244 54 6 0 1.276254 3.324531 1.245069 55 6 0 2.462271 1.873527 2.818973 56 6 0 1.241153 2.447079 2.361147 57 6 0 3.691290 -0.184107 3.378527 58 6 0 2.457507 0.536270 3.336804 59 6 0 4.937412 -2.172316 2.672854 60 6 0 3.691906 -1.557999 3.034957 61 6 0 4.939782 -3.092998 1.568537 62 6 0 -6.157405 -0.184930 3.461044 63 6 0 -4.937206 -2.170851 2.673084 64 6 0 -6.158385 -1.592609 3.099442 65 6 0 -3.697330 -3.347043 0.898295 66 6 0 -4.939916 -3.091767 1.568938 67 6 0 -2.463546 -3.269608 -1.216460 68 6 0 -3.698955 -3.428149 -0.515561 69 6 0 -1.237954 -1.920868 -2.860725 70 6 0 -2.463652 -2.477296 -2.414291 71 6 0 -0.000353 0.144729 -3.368335 72 6 0 -1.237752 -0.572716 -3.350607 73 6 0 1.240594 2.125935 -2.613686 74 6 0 -0.000473 1.508169 -2.974156 75 6 0 2.480317 3.413999 -0.921533 76 6 0 1.245627 3.077317 -1.544543 77 6 0 3.712876 3.210310 1.201589 78 6 0 2.483232 3.469423 0.528475 79 6 0 4.942797 1.866437 2.841627 80 6 0 3.701081 2.417593 2.374593 81 6 0 4.936722 0.526431 3.357734 82 6 0 1.237309 -1.920732 -2.860497 83 6 0 -0.000315 -2.478388 -2.404158 84 6 0 2.460503 0.143636 -3.386697 85 6 0 1.236995 -0.572520 -3.350134 86 6 0 3.699356 2.141823 -2.644556 87 6 0 2.464202 1.528723 -3.011168 88 6 0 4.956811 3.330873 -0.918074 89 6 0 3.702651 3.072505 -1.571525 90 6 0 4.960145 3.399508 0.516611 91 6 0 3.696813 -1.899645 -2.846090 92 6 0 2.463002 -2.477050 -2.414069 93 6 0 4.937469 0.144102 -3.395921 94 6 0 3.695609 -0.571320 -3.337755 95 6 0 4.939254 1.537779 -3.040614 96 6 0 4.943207 -3.250157 -1.207833 97 6 0 3.698472 -3.428434 -0.515812 98 6 0 4.942242 -2.461511 -2.410191 99 6 0 6.177961 3.252142 1.222793 100 6 0 6.168052 2.452611 2.439016 101 6 0 6.158212 -0.186530 3.460174 102 6 0 6.158817 -1.594298 3.098959 103 6 0 6.163801 -3.397300 0.922595 104 6 0 6.165971 -3.476360 -0.528460 105 6 0 6.163313 -1.930160 -2.895124 106 6 0 6.161209 -0.572841 -3.414849 107 6 0 6.167810 2.168586 -2.721220 108 6 0 6.176061 3.093553 -1.599058 109 6 0 -7.355157 -2.282878 2.732102 110 1 0 -8.302247 -2.007101 3.185439 111 6 0 -7.352221 0.596776 3.475861 112 1 0 -8.299154 0.133995 3.736674 113 6 0 -7.357973 -3.157519 1.672365 114 1 0 -8.307252 -3.547678 1.318281 115 6 0 -7.363085 -3.320569 -1.294410 116 1 0 -8.312252 -3.663859 -0.894731 117 6 0 -7.361573 -2.568097 -2.444170 118 1 0 -8.309943 -2.339127 -2.920397 119 6 0 -7.356785 0.201103 -3.532727 120 1 0 -8.303050 -0.287008 -3.743979 121 6 0 -7.358723 1.532837 -3.190013 122 1 0 -8.308013 2.057819 -3.141087 123 6 0 -7.375390 3.413464 -0.888875 124 1 0 -8.325076 3.441784 -1.414081 125 6 0 -7.376145 3.489346 0.483675 126 1 0 -8.325955 3.578870 1.001904 127 6 0 -7.357417 1.880264 2.982279 128 1 0 -8.307765 2.392103 2.867028 129 6 0 7.376439 3.489172 0.482650 130 1 0 8.326476 3.578319 1.000524 131 6 0 7.355581 0.202136 -3.532929 132 1 0 8.301859 -0.285896 -3.744321 133 6 0 7.358376 1.878549 2.980667 134 1 0 8.308777 2.390227 2.865146 135 6 0 7.360881 -2.567493 -2.444538 136 1 0 8.309194 -2.338273 -2.920765 137 6 0 7.353113 0.595067 3.474333 138 1 0 8.300095 0.132178 3.734781 139 6 0 7.362541 -3.320589 -1.295178 140 1 0 8.311771 -3.664057 -0.895802 141 6 0 7.355412 -2.284776 2.731437 142 1 0 8.302620 -2.009191 3.184645 143 6 0 7.357892 -3.159228 1.671574 144 1 0 8.307036 -3.549481 1.317232 145 6 0 7.374993 3.414162 -0.889898 146 1 0 8.324418 3.442630 -1.415557 147 6 0 7.357453 1.533981 -3.190756 148 1 0 8.306682 2.059100 -3.142296 149 6 0 -0.001800 3.391834 -0.936855 150 6 0 0.001922 3.731939 0.593990 151 1 0 0.043940 5.102567 0.725017 152 1 0 0.026457 4.695058 -0.268819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265740 0.0115353 0.0114318 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28154.5222392643 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.64D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.010228 -0.000050 0.000033 Ang= -1.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -4967.22549991 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147104 -0.000322759 -0.000106801 2 6 0.000359470 -0.000026745 -0.000015158 3 6 -0.000069858 0.000351810 -0.000144948 4 6 -0.000009701 -0.000122314 0.000017479 5 6 0.000038556 0.000041248 0.000040167 6 6 0.000071440 -0.000007612 0.000161026 7 6 -0.000063378 0.000106865 -0.000003387 8 6 0.000062363 0.000145206 0.000110756 9 6 -0.000031459 -0.000062655 -0.000072985 10 6 0.000004549 0.000039856 0.000036770 11 6 0.000039894 -0.000090026 -0.000092419 12 6 -0.000121916 -0.000110292 -0.000340001 13 6 0.000149714 -0.000465562 -0.000084098 14 6 -0.000139143 0.000253695 0.000302428 15 6 0.000231979 0.000230305 -0.000201642 16 6 0.000062041 0.000370163 0.000205528 17 6 0.000064771 -0.000354201 0.000191046 18 6 -0.000096651 -0.000175014 0.000221907 19 6 0.000287698 -0.000273639 0.000210349 20 6 -0.000102463 0.000129388 -0.000252217 21 6 -0.000000988 -0.000127587 0.000187059 22 6 0.000036014 0.000163697 -0.000145792 23 6 -0.000079481 0.000141366 0.000101939 24 6 0.000010849 0.000008535 -0.000054509 25 6 -0.000011390 0.000159784 -0.000037676 26 6 -0.000045108 -0.000085468 -0.000089486 27 6 0.000021516 0.000080303 -0.000112055 28 6 0.000012417 0.000071119 0.000044754 29 6 0.000082725 -0.000141327 0.000120293 30 6 -0.000373746 0.000604884 -0.000153325 31 6 0.000415679 -0.000286283 0.000048197 32 6 -0.001616829 -0.001387113 -0.002330781 33 6 0.000391825 -0.000306917 0.000072937 34 6 0.002013812 -0.001859046 0.000650233 35 6 -0.001157480 0.001832623 0.000851342 36 6 0.000126856 -0.000772346 -0.000820026 37 6 0.000410271 0.001003136 0.000340077 38 6 -0.000306177 -0.000292883 0.000188032 39 6 0.000059010 0.000597950 0.000401764 40 6 -0.000103997 0.000020471 0.000166174 41 6 -0.000025783 0.000166595 -0.000125162 42 6 0.000020679 0.000086448 0.000078952 43 6 0.000033789 -0.000083780 -0.000074704 44 6 0.000039659 0.000133946 0.000063560 45 6 0.000033577 0.000040473 -0.000026889 46 6 0.000018668 -0.000075893 -0.000067337 47 6 -0.000079207 0.000105754 0.000044898 48 6 0.000112511 0.000004342 -0.000036291 49 6 -0.000114030 0.000081456 -0.000289093 50 6 -0.000001856 -0.000123567 -0.000020373 51 6 -0.000017155 0.000286123 0.000353852 52 6 0.000155812 -0.000315173 0.000440976 53 6 0.003383760 -0.000720345 0.000473812 54 6 -0.002877427 -0.001855037 -0.003338219 55 6 -0.000263013 -0.000212613 0.000182824 56 6 -0.000856583 0.000849478 0.000618435 57 6 -0.000008582 -0.000104231 0.000028324 58 6 0.000067035 0.000145695 -0.000223199 59 6 -0.000108392 0.000022781 0.000027657 60 6 0.000089534 0.000098023 -0.000028354 61 6 -0.000030076 0.000004435 0.000014082 62 6 0.000089079 -0.000051376 0.000149429 63 6 0.000100865 0.000020713 0.000037192 64 6 -0.000008372 -0.000027829 -0.000121536 65 6 -0.000013884 0.000072862 0.000089491 66 6 0.000024150 -0.000001943 0.000017512 67 6 0.000006747 0.000149328 -0.000005542 68 6 -0.000024521 -0.000032549 -0.000067327 69 6 0.000022363 0.000098451 0.000039870 70 6 0.000017680 -0.000152888 -0.000034876 71 6 0.000064465 0.000671256 0.000280537 72 6 0.000248788 -0.000184380 -0.000001774 73 6 -0.000066145 0.000477985 0.000570775 74 6 -0.000020710 -0.000688256 -0.000134728 75 6 0.001588654 -0.001870644 -0.002218434 76 6 -0.002931226 -0.001548475 -0.000507559 77 6 -0.000035141 0.000196379 -0.000114260 78 6 0.000915748 0.002367963 0.000496894 79 6 -0.000359723 -0.000056355 -0.000024417 80 6 0.000150790 -0.000052106 0.000121570 81 6 -0.000020660 0.000041551 0.000071313 82 6 -0.000016744 0.000073977 0.000054514 83 6 0.000011526 -0.000067916 -0.000077377 84 6 0.000083434 0.000071578 -0.000274973 85 6 -0.000290847 -0.000169407 0.000000013 86 6 0.000363966 0.000473102 -0.000236363 87 6 -0.000210924 -0.000284170 0.000480156 88 6 -0.000154549 -0.000449697 -0.000060211 89 6 -0.000207391 -0.000251587 0.000133602 90 6 -0.000141438 0.000418033 0.000196647 91 6 0.000101905 0.000096640 0.000020093 92 6 -0.000050101 -0.000175297 -0.000007787 93 6 -0.000024750 0.000080735 0.000059537 94 6 0.000014862 -0.000131882 0.000015757 95 6 -0.000397196 -0.000284818 0.000052366 96 6 -0.000032331 0.000025723 -0.000031678 97 6 0.000030661 -0.000047608 -0.000069949 98 6 -0.000123610 -0.000001045 -0.000038502 99 6 0.000132514 -0.000353742 -0.000083754 100 6 0.000025926 0.000405418 -0.000218252 101 6 -0.000146719 -0.000034653 0.000175822 102 6 0.000014265 -0.000030245 -0.000118010 103 6 -0.000038039 0.000145549 0.000049425 104 6 -0.000029191 -0.000089171 -0.000061284 105 6 -0.000029124 0.000082467 -0.000126041 106 6 -0.000100757 -0.000135300 0.000152131 107 6 0.000087468 -0.000195785 -0.000374257 108 6 0.000117310 0.000285707 0.000332190 109 6 -0.000051381 0.000026623 0.000075624 110 1 0.000003080 0.000010570 0.000023011 111 6 -0.000022254 0.000050947 -0.000078618 112 1 -0.000004036 0.000032422 0.000017289 113 6 -0.000031878 -0.000006312 -0.000048243 114 1 0.000002618 0.000022849 0.000004992 115 6 -0.000071527 0.000079755 0.000001793 116 1 0.000000111 0.000018090 -0.000014792 117 6 -0.000037956 -0.000091385 -0.000005563 118 1 -0.000000964 0.000009291 -0.000018226 119 6 -0.000160782 0.000115255 -0.000121869 120 1 0.000008491 -0.000012918 -0.000035052 121 6 -0.000017434 -0.000051568 0.000119136 122 1 -0.000002652 -0.000012692 -0.000015651 123 6 -0.000037842 -0.000118979 -0.000117794 124 1 0.000003400 -0.000025232 0.000009331 125 6 -0.000033639 0.000071754 0.000107869 126 1 -0.000002955 -0.000002363 0.000019102 127 6 -0.000067966 -0.000124746 0.000024956 128 1 0.000004251 0.000013532 0.000026003 129 6 0.000065908 0.000113187 0.000089254 130 1 0.000000753 -0.000001852 0.000017640 131 6 0.000163304 0.000087971 -0.000175621 132 1 -0.000009126 -0.000012903 -0.000037730 133 6 0.000112763 -0.000144572 0.000064548 134 1 -0.000009274 0.000010310 0.000024755 135 6 0.000049884 -0.000095030 0.000007973 136 1 0.000001410 0.000010359 -0.000016172 137 6 0.000033112 0.000055721 -0.000133387 138 1 0.000003021 0.000030167 0.000015802 139 6 0.000082222 0.000082580 -0.000003251 140 1 0.000000972 0.000018631 -0.000014996 141 6 0.000058836 0.000035482 0.000075756 142 1 -0.000000875 0.000012744 0.000022323 143 6 0.000038561 -0.000017539 -0.000051535 144 1 -0.000001591 0.000022356 0.000002012 145 6 0.000071062 -0.000159543 -0.000101890 146 1 -0.000000967 -0.000029017 0.000010178 147 6 0.000053212 -0.000030250 0.000154989 148 1 0.000002443 -0.000014309 -0.000014756 149 6 -0.001776123 0.002440368 0.008715856 150 6 -0.001542917 0.009902511 0.005135461 151 1 0.002397106 -0.000571096 -0.004126166 152 1 0.001939044 -0.008254989 -0.005932993 ------------------------------------------------------------------- Cartesian Forces: Max 0.009902511 RMS 0.000987051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004859294 RMS 0.000310666 Search for a saddle point. Step number 5 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10716 0.00583 0.01053 0.01104 0.01112 Eigenvalues --- 0.01132 0.01157 0.01164 0.01328 0.01390 Eigenvalues --- 0.01436 0.01444 0.01446 0.01447 0.01450 Eigenvalues --- 0.01464 0.01492 0.01502 0.01515 0.01524 Eigenvalues --- 0.01533 0.01563 0.01572 0.01574 0.01580 Eigenvalues --- 0.01601 0.01652 0.01658 0.01679 0.01706 Eigenvalues --- 0.01712 0.01725 0.01734 0.01746 0.01754 Eigenvalues --- 0.01769 0.01792 0.01801 0.01813 0.01819 Eigenvalues --- 0.01839 0.01845 0.01847 0.01857 0.01857 Eigenvalues --- 0.01865 0.01873 0.01876 0.01879 0.01883 Eigenvalues --- 0.01887 0.01893 0.01906 0.01924 0.01933 Eigenvalues --- 0.01939 0.01945 0.01961 0.01971 0.01973 Eigenvalues --- 0.01984 0.01989 0.01996 0.02020 0.02023 Eigenvalues --- 0.02032 0.02059 0.02075 0.02092 0.02110 Eigenvalues --- 0.02113 0.02117 0.02117 0.02122 0.02124 Eigenvalues --- 0.02138 0.02141 0.02147 0.02148 0.02151 Eigenvalues --- 0.02153 0.02177 0.02193 0.02194 0.02204 Eigenvalues --- 0.02206 0.02207 0.02224 0.02235 0.02241 Eigenvalues --- 0.02244 0.02247 0.02261 0.02271 0.02283 Eigenvalues --- 0.02304 0.02313 0.02319 0.02326 0.02331 Eigenvalues --- 0.02352 0.02367 0.02373 0.02381 0.02389 Eigenvalues --- 0.02403 0.02409 0.02413 0.02424 0.02426 Eigenvalues --- 0.02435 0.02467 0.02537 0.02543 0.02549 Eigenvalues --- 0.02574 0.02618 0.02628 0.02644 0.02674 Eigenvalues --- 0.02702 0.02721 0.02724 0.02754 0.02845 Eigenvalues --- 0.02871 0.02877 0.02882 0.02958 0.02996 Eigenvalues --- 0.03047 0.03093 0.03213 0.03300 0.03325 Eigenvalues --- 0.03561 0.03630 0.03763 0.04059 0.04460 Eigenvalues --- 0.05084 0.05197 0.06404 0.08827 0.08864 Eigenvalues --- 0.09401 0.10097 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11539 0.11545 0.11610 0.11617 Eigenvalues --- 0.11730 0.11766 0.11775 0.12121 0.12158 Eigenvalues --- 0.12168 0.12180 0.12192 0.12201 0.12265 Eigenvalues --- 0.12266 0.12274 0.12284 0.12936 0.12958 Eigenvalues --- 0.13100 0.13121 0.13260 0.13296 0.13308 Eigenvalues --- 0.13351 0.13394 0.13503 0.13561 0.13835 Eigenvalues --- 0.13895 0.13917 0.13940 0.13956 0.13966 Eigenvalues --- 0.14016 0.14175 0.14291 0.14293 0.14452 Eigenvalues --- 0.14814 0.14934 0.14950 0.15012 0.15029 Eigenvalues --- 0.15057 0.15090 0.15172 0.15346 0.15476 Eigenvalues --- 0.15505 0.15811 0.15843 0.15878 0.15946 Eigenvalues --- 0.16079 0.16092 0.16126 0.16214 0.16239 Eigenvalues --- 0.16305 0.16550 0.16586 0.16675 0.16722 Eigenvalues --- 0.16920 0.17018 0.17054 0.17073 0.17139 Eigenvalues --- 0.17271 0.17495 0.17538 0.17727 0.17762 Eigenvalues --- 0.17835 0.17869 0.17889 0.17943 0.17977 Eigenvalues --- 0.18187 0.18211 0.18238 0.18279 0.18333 Eigenvalues --- 0.18345 0.18371 0.18374 0.18425 0.18478 Eigenvalues --- 0.18533 0.18775 0.18922 0.18966 0.19227 Eigenvalues --- 0.19349 0.19622 0.19839 0.20023 0.20180 Eigenvalues --- 0.20237 0.20293 0.20520 0.20685 0.20735 Eigenvalues --- 0.20803 0.20894 0.21026 0.21069 0.21090 Eigenvalues --- 0.21220 0.21399 0.21492 0.21543 0.21559 Eigenvalues --- 0.21694 0.21798 0.21828 0.21853 0.21977 Eigenvalues --- 0.22166 0.22207 0.22242 0.22244 0.22400 Eigenvalues --- 0.22885 0.23200 0.23254 0.23516 0.23652 Eigenvalues --- 0.23701 0.23736 0.23856 0.23993 0.24171 Eigenvalues --- 0.24583 0.24843 0.24884 0.25591 0.25724 Eigenvalues --- 0.25777 0.26042 0.26161 0.26335 0.26378 Eigenvalues --- 0.26409 0.26472 0.26526 0.26639 0.26670 Eigenvalues --- 0.26690 0.26765 0.26961 0.27009 0.27051 Eigenvalues --- 0.27196 0.27278 0.27495 0.27606 0.27826 Eigenvalues --- 0.27893 0.27903 0.28001 0.28034 0.28079 Eigenvalues --- 0.28188 0.28332 0.28360 0.28457 0.28504 Eigenvalues --- 0.28574 0.28728 0.28737 0.28742 0.28789 Eigenvalues --- 0.29555 0.29675 0.29766 0.29827 0.29839 Eigenvalues --- 0.30214 0.30230 0.30255 0.30522 0.30545 Eigenvalues --- 0.30702 0.31273 0.31620 0.31740 0.31982 Eigenvalues --- 0.32190 0.32206 0.32217 0.32584 0.32609 Eigenvalues --- 0.32828 0.32981 0.33087 0.33160 0.33228 Eigenvalues --- 0.33797 0.33940 0.33978 0.34017 0.34055 Eigenvalues --- 0.34596 0.34646 0.34648 0.34927 0.35087 Eigenvalues --- 0.35297 0.35436 0.35504 0.35575 0.35670 Eigenvalues --- 0.35856 0.36104 0.36112 0.36116 0.36164 Eigenvalues --- 0.36179 0.36180 0.36193 0.36306 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36426 0.36449 Eigenvalues --- 0.36453 0.36576 0.36582 0.36607 0.36608 Eigenvalues --- 0.36707 0.36862 0.36996 0.37011 0.37731 Eigenvalues --- 0.37762 0.37777 0.37874 0.38290 0.38494 Eigenvalues --- 0.38544 0.38601 0.38622 0.38680 0.38824 Eigenvalues --- 0.38905 0.39103 0.39143 0.39453 0.39519 Eigenvalues --- 0.39586 0.39687 0.39722 0.39969 0.40161 Eigenvalues --- 0.40264 0.40339 0.40778 0.40829 0.40881 Eigenvalues --- 0.40979 0.41008 0.41072 0.41145 0.41152 Eigenvalues --- 0.41302 0.41313 0.41322 0.41589 0.41745 Eigenvalues --- 0.41773 0.41786 0.41924 0.41961 0.42714 Eigenvalues --- 0.42977 0.43009 0.43150 0.43198 0.43290 Eigenvalues --- 0.43325 0.43459 0.43545 0.45052 0.45966 Eigenvalues --- 0.48295 0.48307 0.48369 0.48400 0.49478 Eigenvalues --- 0.49679 0.49687 0.49761 0.49777 0.49788 Eigenvectors required to have negative eigenvalues: R207 R206 R209 D260 D390 1 -0.49857 -0.45351 0.40743 -0.25870 0.25449 D256 D394 R208 A398 R205 1 -0.24571 0.24571 -0.12414 -0.11872 0.11402 RFO step: Lambda0=5.850816532D-04 Lambda=-1.35616724D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00919550 RMS(Int)= 0.00053921 Iteration 2 RMS(Cart)= 0.00044126 RMS(Int)= 0.00015406 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00015405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75041 0.00018 0.00000 0.00039 0.00036 2.75077 R2 2.67486 -0.00004 0.00000 -0.00037 -0.00037 2.67448 R3 2.69928 -0.00004 0.00000 0.00037 0.00038 2.69966 R4 2.67718 -0.00026 0.00000 -0.00048 -0.00049 2.67669 R5 2.71366 -0.00007 0.00000 -0.00012 -0.00014 2.71352 R6 2.71469 0.00016 0.00000 0.00018 0.00019 2.71489 R7 2.69891 -0.00004 0.00000 0.00001 0.00001 2.69892 R8 2.70979 0.00008 0.00000 0.00022 0.00020 2.70999 R9 2.67631 -0.00006 0.00000 -0.00036 -0.00037 2.67594 R10 2.70103 0.00005 0.00000 -0.00005 -0.00004 2.70099 R11 2.67973 -0.00001 0.00000 -0.00008 -0.00008 2.67965 R12 2.69872 -0.00001 0.00000 0.00037 0.00035 2.69907 R13 2.71431 0.00012 0.00000 -0.00003 -0.00005 2.71426 R14 2.67933 0.00006 0.00000 0.00017 0.00018 2.67950 R15 2.71210 0.00007 0.00000 0.00004 0.00004 2.71214 R16 2.68009 -0.00004 0.00000 0.00007 0.00005 2.68014 R17 2.71229 0.00018 0.00000 0.00030 0.00030 2.71258 R18 2.70610 0.00001 0.00000 -0.00007 -0.00006 2.70604 R19 2.70038 -0.00002 0.00000 0.00018 0.00018 2.70056 R20 2.70658 0.00002 0.00000 0.00009 0.00007 2.70665 R21 2.70660 0.00000 0.00000 0.00000 0.00002 2.70663 R22 2.68581 0.00016 0.00000 0.00014 0.00014 2.68595 R23 2.68091 -0.00008 0.00000 -0.00013 -0.00011 2.68079 R24 2.74831 0.00016 0.00000 -0.00006 -0.00004 2.74827 R25 2.67876 -0.00024 0.00000 -0.00081 -0.00081 2.67795 R26 2.69800 -0.00005 0.00000 0.00024 0.00024 2.69824 R27 2.67701 -0.00015 0.00000 -0.00055 -0.00054 2.67646 R28 2.71424 0.00042 0.00000 0.00081 0.00081 2.71505 R29 2.71637 0.00004 0.00000 -0.00004 -0.00010 2.71627 R30 2.70101 -0.00009 0.00000 0.00038 0.00038 2.70139 R31 2.71324 0.00003 0.00000 -0.00121 -0.00116 2.71207 R32 2.67578 -0.00013 0.00000 -0.00125 -0.00129 2.67449 R33 2.69382 0.00033 0.00000 0.00144 0.00147 2.69529 R34 2.69142 -0.00002 0.00000 0.00006 0.00004 2.69147 R35 2.71037 0.00009 0.00000 -0.00059 -0.00060 2.70977 R36 2.69235 -0.00013 0.00000 -0.00147 -0.00143 2.69093 R37 2.67430 0.00002 0.00000 -0.00011 -0.00014 2.67416 R38 2.70952 0.00011 0.00000 0.00030 0.00028 2.70980 R39 2.70843 0.00029 0.00000 0.00006 0.00006 2.70849 R40 2.70328 0.00016 0.00000 0.00021 0.00018 2.70347 R41 2.68369 0.00013 0.00000 0.00030 0.00029 2.68398 R42 2.70327 0.00010 0.00000 0.00016 0.00017 2.70344 R43 2.70610 0.00006 0.00000 0.00017 0.00015 2.70625 R44 2.71227 0.00019 0.00000 0.00038 0.00038 2.71265 R45 2.68015 -0.00006 0.00000 -0.00025 -0.00024 2.67991 R46 2.68090 -0.00005 0.00000 -0.00007 -0.00009 2.68081 R47 2.71380 0.00021 0.00000 0.00078 0.00076 2.71456 R48 2.70080 -0.00003 0.00000 -0.00002 -0.00001 2.70079 R49 2.74655 0.00001 0.00000 0.00006 0.00006 2.74661 R50 2.67816 -0.00006 0.00000 -0.00006 -0.00006 2.67810 R51 2.70130 -0.00006 0.00000 -0.00002 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0.00000 0.00000 0.00057 0.00058 0.00088 D737 -0.00428 0.00003 0.00000 0.00025 0.00025 -0.00403 D738 2.97655 0.00001 0.00000 -0.00029 -0.00029 2.97626 D739 -2.97978 0.00002 0.00000 0.00080 0.00080 -2.97898 D740 0.00105 0.00000 0.00000 0.00026 0.00026 0.00131 D741 -0.00284 -0.00002 0.00000 -0.00017 -0.00017 -0.00301 D742 -2.97888 -0.00003 0.00000 0.00019 0.00019 -2.97868 D743 2.97692 -0.00001 0.00000 -0.00077 -0.00078 2.97615 D744 0.00088 -0.00002 0.00000 -0.00041 -0.00041 0.00047 D745 -0.00450 0.00004 0.00000 0.00104 0.00104 -0.00346 D746 2.97618 0.00004 0.00000 0.00092 0.00092 2.97709 D747 -2.98104 0.00001 0.00000 0.00021 0.00020 -2.98084 D748 -0.00036 0.00001 0.00000 0.00008 0.00008 -0.00028 D749 0.25694 -0.00079 0.00000 -0.01470 -0.01497 0.24197 D750 2.60031 0.00001 0.00000 0.01327 0.01321 2.61352 D751 -1.74292 0.00093 0.00000 0.08026 0.07964 -1.66328 D752 -2.60444 -0.00005 0.00000 -0.00370 -0.00381 -2.60825 D753 -0.26107 0.00074 0.00000 0.02428 0.02438 -0.23669 D754 1.67888 0.00166 0.00000 0.09126 0.09081 1.76969 D755 1.88469 -0.00013 0.00000 0.03944 0.03953 1.92421 D756 -1.87423 0.00033 0.00000 0.01858 0.01735 -1.85688 D757 3.13097 0.00016 0.00000 0.00382 0.00285 3.13381 Item Value Threshold Converged? Maximum Force 0.004859 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.229014 0.001800 NO RMS Displacement 0.009319 0.001200 NO Predicted change in Energy=-4.478339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.178421 3.269976 1.183524 2 6 0 -4.944352 1.901625 2.817214 3 6 0 -6.169367 2.483394 2.408311 4 6 0 -3.692643 -0.143005 3.376782 5 6 0 -4.938195 0.567121 3.347275 6 6 0 -2.459142 -2.146302 2.694726 7 6 0 -3.692877 -1.521090 3.051106 8 6 0 -1.237299 -3.365046 0.947035 9 6 0 -2.460517 -3.085813 1.608289 10 6 0 0.000897 -3.279774 -1.180037 11 6 0 -1.237396 -3.466306 -0.484827 12 6 0 -6.165695 2.135162 -2.744711 13 6 0 -4.955612 3.321772 -0.957171 14 6 0 -6.174247 3.076048 -1.635789 15 6 0 -3.713700 3.229592 1.164887 16 6 0 -4.960212 3.409947 0.476856 17 6 0 -2.463688 1.908238 2.794668 18 6 0 -3.702513 2.448085 2.344776 19 6 0 -1.234855 -0.131661 3.378589 20 6 0 -2.458793 0.576738 3.326923 21 6 0 -0.000389 -2.145104 2.679272 22 6 0 -1.235086 -1.529117 3.057080 23 6 0 1.237986 -3.364569 0.947504 24 6 0 0.000100 -3.077508 1.607881 25 6 0 2.463984 -3.286539 -1.176805 26 6 0 1.238934 -3.466169 -0.484366 27 6 0 -6.162474 -1.966343 -2.871430 28 6 0 -4.936165 0.102122 -3.394423 29 6 0 -6.159998 -0.614526 -3.405355 30 6 0 -3.697505 2.107376 -2.665022 31 6 0 -4.937813 1.499518 -3.055305 32 6 0 -2.477463 3.400268 -0.959209 33 6 0 -3.701415 3.051547 -1.605291 34 6 0 -1.277598 3.347870 1.208953 35 6 0 -2.482841 3.480432 0.489348 36 6 0 -0.001505 1.917525 2.786782 37 6 0 -1.242881 2.476302 2.331373 38 6 0 1.232680 -0.130674 3.378371 39 6 0 -0.001376 0.593393 3.294343 40 6 0 2.458278 -2.144788 2.695510 41 6 0 1.233810 -1.528319 3.057347 42 6 0 3.697295 -3.337037 0.939149 43 6 0 2.460667 -3.084839 1.609277 44 6 0 -6.163600 -3.388593 0.962209 45 6 0 -4.942508 -3.267652 -1.169639 46 6 0 -6.165314 -3.485883 -0.487785 47 6 0 -3.695853 -1.935443 -2.822852 48 6 0 -4.941460 -2.492420 -2.380728 49 6 0 -2.459142 0.101589 -3.385855 50 6 0 -3.694391 -0.612587 -3.328472 51 6 0 -1.238727 2.093589 -2.637242 52 6 0 -2.462357 1.490775 -3.025797 53 6 0 -1.244445 3.058327 -1.579698 54 6 0 1.270598 3.347948 1.204925 55 6 0 2.459815 1.910657 2.793800 56 6 0 1.238570 2.477785 2.330585 57 6 0 3.689935 -0.140289 3.377178 58 6 0 2.455808 0.578787 3.326694 59 6 0 4.937054 -2.137119 2.698161 60 6 0 3.691211 -1.518604 3.052049 61 6 0 4.939849 -3.073029 1.606670 62 6 0 -6.159710 -0.144573 3.457478 63 6 0 -4.938181 -2.140162 2.696456 64 6 0 -6.159880 -1.556837 3.114330 65 6 0 -3.696843 -3.338400 0.937503 66 6 0 -4.939900 -3.075437 1.604436 67 6 0 -2.462226 -3.286504 -1.177597 68 6 0 -3.697870 -3.436987 -0.475187 69 6 0 -1.236270 -1.956697 -2.837285 70 6 0 -2.461947 -2.507834 -2.384277 71 6 0 0.001495 0.103688 -3.368423 72 6 0 -1.235780 -0.613768 -3.341553 73 6 0 1.243157 2.093218 -2.639099 74 6 0 0.001917 1.471952 -2.991710 75 6 0 2.481035 3.396805 -0.962291 76 6 0 1.249960 3.057659 -1.583549 77 6 0 3.710176 3.231838 1.164166 78 6 0 2.480308 3.481861 0.486902 79 6 0 4.940554 1.904991 2.818469 80 6 0 3.698845 2.450948 2.344970 81 6 0 4.935020 0.570473 3.348463 82 6 0 1.238884 -1.956957 -2.837547 83 6 0 0.001215 -2.508975 -2.374228 84 6 0 2.462604 0.100558 -3.387955 85 6 0 1.238933 -0.614250 -3.342704 86 6 0 3.701380 2.105557 -2.667365 87 6 0 2.466372 1.490147 -3.028751 88 6 0 4.957238 3.320093 -0.957013 89 6 0 3.704403 3.049091 -1.606675 90 6 0 4.958484 3.410671 0.476873 91 6 0 3.698470 -1.936639 -2.822859 92 6 0 2.464391 -2.508484 -2.384331 93 6 0 4.940031 0.100329 -3.394856 94 6 0 3.697674 -0.613962 -3.329668 95 6 0 4.941958 1.497605 -3.055764 96 6 0 4.944181 -3.267598 -1.167583 97 6 0 3.699160 -3.436505 -0.473628 98 6 0 4.943861 -2.493560 -2.379513 99 6 0 6.175907 3.272371 1.185288 100 6 0 6.165883 2.487096 2.410995 101 6 0 6.156821 -0.140577 3.459886 102 6 0 6.158070 -1.553027 3.116670 103 6 0 6.163971 -3.386348 0.965395 104 6 0 6.166546 -3.485356 -0.484725 105 6 0 6.165297 -1.968283 -2.869990 106 6 0 6.163714 -0.616590 -3.404720 107 6 0 6.169592 2.132986 -2.743442 108 6 0 6.176692 3.074452 -1.634241 109 6 0 -7.356167 -2.252325 2.755457 110 1 0 -8.303576 -1.971132 3.204792 111 6 0 -7.354763 0.636867 3.462733 112 1 0 -8.301789 0.176602 3.727579 113 6 0 -7.358023 -3.141186 1.707696 114 1 0 -8.306844 -3.536963 1.358659 115 6 0 -7.361747 -3.339053 -1.256498 116 1 0 -8.310951 -3.678313 -0.853466 117 6 0 -7.360111 -2.598687 -2.414086 118 1 0 -8.308418 -2.374681 -2.892795 119 6 0 -7.353937 0.159513 -3.532393 120 1 0 -8.300404 -0.330808 -3.737710 121 6 0 -7.355537 1.495619 -3.207326 122 1 0 -8.304470 2.021810 -3.166118 123 6 0 -7.373892 3.405887 -0.931825 124 1 0 -8.322736 3.428560 -1.458812 125 6 0 -7.376454 3.498114 0.439503 126 1 0 -8.326751 3.594481 0.955614 127 6 0 -7.359957 1.914990 2.955294 128 1 0 -8.310377 2.425210 2.833582 129 6 0 7.374816 3.499566 0.442616 130 1 0 8.324338 3.596405 0.960063 131 6 0 7.357980 0.156900 -3.530110 132 1 0 8.304660 -0.333711 -3.733703 133 6 0 7.356138 1.919505 2.959058 134 1 0 8.306434 2.430093 2.837883 135 6 0 7.362408 -2.600411 -2.411346 136 1 0 8.311072 -2.376893 -2.889568 137 6 0 7.351368 0.641318 3.466505 138 1 0 8.298462 0.181544 3.731950 139 6 0 7.363304 -3.339504 -1.252861 140 1 0 8.312287 -3.678259 -0.848876 141 6 0 7.354826 -2.247888 2.758537 142 1 0 8.301937 -1.965742 3.207900 143 6 0 7.357735 -3.137564 1.711288 144 1 0 8.307044 -3.532760 1.362926 145 6 0 7.374781 3.405333 -0.928792 146 1 0 8.324666 3.427303 -1.453961 147 6 0 7.359618 1.493096 -3.204363 148 1 0 8.308846 2.018639 -3.161216 149 6 0 0.005563 3.383517 -0.972852 150 6 0 -0.005263 3.728372 0.549567 151 1 0 -0.080185 5.153900 0.595011 152 1 0 -0.066745 4.688175 -0.358760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265748 0.0115388 0.0114294 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28155.0350419897 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.61D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006118 0.000144 -0.000076 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -4967.22503145 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005522 -0.000241570 -0.000173840 2 6 -0.000022302 -0.000061028 -0.000029998 3 6 0.000073405 0.000190792 0.000057234 4 6 0.000012038 -0.000018598 0.000001808 5 6 -0.000012288 0.000102931 0.000051100 6 6 0.000035507 0.000009746 0.000085291 7 6 -0.000040589 -0.000007063 -0.000034657 8 6 0.000027159 0.000047512 0.000095600 9 6 -0.000005259 -0.000043497 -0.000050653 10 6 -0.000008289 0.000115261 0.000043545 11 6 0.000012772 -0.000038844 -0.000084979 12 6 0.000085139 -0.000062577 -0.000158832 13 6 0.000024681 -0.000145806 -0.000147412 14 6 0.000012160 0.000051959 0.000113096 15 6 -0.000313593 -0.000182539 0.000194771 16 6 0.000152542 0.000108710 0.000254658 17 6 0.000041263 0.000054553 -0.000085938 18 6 -0.000004682 0.000288975 -0.000016841 19 6 0.000042300 -0.000249814 -0.000056346 20 6 0.000062245 0.000140701 0.000004867 21 6 0.000014277 -0.000093405 0.000099551 22 6 -0.000011343 0.000069863 -0.000040602 23 6 0.000035602 0.000032006 0.000112338 24 6 -0.000025822 0.000001052 -0.000040666 25 6 0.000001248 0.000090930 0.000137915 26 6 0.000011494 -0.000027568 -0.000081238 27 6 -0.000010713 0.000108284 -0.000013478 28 6 0.000044841 -0.000009143 0.000040148 29 6 0.000036548 -0.000178115 0.000020299 30 6 0.000077908 0.000092403 -0.000179331 31 6 -0.000064758 -0.000159956 0.000142814 32 6 0.000023027 -0.000855421 -0.001550753 33 6 -0.000212533 0.000099589 0.000560514 34 6 -0.000230552 -0.002236794 -0.005522723 35 6 0.000683427 0.001134956 0.000332612 36 6 -0.000004849 -0.000517864 -0.000732339 37 6 0.000500830 0.001617626 0.001355145 38 6 0.000046493 -0.000249699 -0.000054298 39 6 -0.000122098 0.000457726 0.000133116 40 6 0.000044424 -0.000091229 0.000051957 41 6 -0.000014630 0.000079109 -0.000047157 42 6 -0.000018028 0.000018615 0.000068372 43 6 -0.000014027 0.000034990 -0.000008242 44 6 0.000014611 0.000066784 0.000034371 45 6 0.000006002 0.000050892 0.000014742 46 6 0.000016616 -0.000039654 -0.000036933 47 6 -0.000042437 0.000188097 -0.000024103 48 6 0.000032348 -0.000039814 -0.000062826 49 6 0.000059021 0.000217655 -0.000078508 50 6 -0.000021106 -0.000229533 -0.000005820 51 6 0.000527011 0.000130476 0.000860032 52 6 -0.000028992 -0.000430620 0.000336204 53 6 -0.000830446 -0.001113008 -0.001430978 54 6 0.000147703 -0.001404119 0.002221811 55 6 0.000192762 -0.000249009 -0.000159514 56 6 0.000394701 0.001881438 0.001336878 57 6 0.000014435 -0.000049934 -0.000026682 58 6 -0.000006298 0.000073604 0.000037517 59 6 0.000017201 0.000015054 -0.000008439 60 6 -0.000040780 0.000009258 0.000022852 61 6 0.000018021 -0.000023185 0.000016499 62 6 0.000067091 0.000035495 0.000022361 63 6 0.000026528 0.000021014 -0.000020270 64 6 -0.000018233 -0.000030589 0.000009687 65 6 -0.000010268 0.000065826 0.000043779 66 6 0.000005627 -0.000001706 0.000012970 67 6 0.000001444 0.000149516 0.000027839 68 6 -0.000013031 -0.000046143 -0.000068358 69 6 -0.000006494 0.000193292 0.000018973 70 6 0.000047298 -0.000178903 -0.000051576 71 6 -0.000179600 0.000426189 -0.000232000 72 6 0.000084828 -0.000221498 -0.000029159 73 6 -0.000130602 -0.000530311 0.000353653 74 6 0.000118593 -0.000353861 -0.000061428 75 6 -0.000142533 0.000707725 -0.001655555 76 6 -0.000183110 0.000784470 0.000509438 77 6 -0.000071727 -0.000197083 0.000081377 78 6 0.000107642 -0.000171045 0.000661650 79 6 0.000043718 0.000013485 -0.000026232 80 6 -0.000062645 0.000081499 0.000216215 81 6 -0.000008999 0.000124961 -0.000006324 82 6 -0.000010357 0.000235479 0.000000037 83 6 -0.000015922 -0.000113832 -0.000070226 84 6 -0.000004091 0.000265153 -0.000082201 85 6 0.000071382 -0.000211357 -0.000084973 86 6 -0.000131537 0.000433043 0.000061710 87 6 0.000118535 -0.000520185 0.000150181 88 6 0.000032332 -0.000118020 -0.000194613 89 6 -0.000320115 -0.000025553 0.000400608 90 6 0.000063516 0.000030919 0.000266227 91 6 -0.000044681 0.000213739 0.000055610 92 6 0.000042116 -0.000056194 -0.000135128 93 6 0.000009392 -0.000067050 -0.000015393 94 6 -0.000033590 -0.000198782 -0.000120003 95 6 0.000069332 -0.000201632 0.000143600 96 6 0.000005523 0.000082772 0.000022441 97 6 -0.000014098 0.000001640 -0.000055079 98 6 0.000015371 -0.000022092 -0.000058353 99 6 0.000051531 -0.000178682 -0.000226172 100 6 0.000023289 0.000042910 0.000228318 101 6 0.000053699 -0.000020916 -0.000081617 102 6 0.000000462 -0.000016474 0.000043906 103 6 -0.000010950 0.000005571 0.000073871 104 6 0.000018194 0.000038829 -0.000031601 105 6 0.000034042 0.000103051 0.000052084 106 6 0.000041857 -0.000158577 -0.000122300 107 6 0.000001377 0.000252368 -0.000031660 108 6 0.000009447 -0.000096747 -0.000028188 109 6 -0.000016922 0.000044902 0.000010964 110 1 -0.000001724 0.000013686 0.000018743 111 6 -0.000024768 -0.000018366 -0.000028277 112 1 -0.000005200 0.000048119 0.000017237 113 6 -0.000016681 -0.000011292 -0.000027094 114 1 0.000003210 0.000011585 0.000019999 115 6 -0.000010812 0.000065538 -0.000008028 116 1 0.000000048 0.000022296 -0.000003610 117 6 -0.000029774 -0.000054325 -0.000026154 118 1 -0.000002897 -0.000006316 -0.000024845 119 6 0.000003763 0.000082374 -0.000108488 120 1 -0.000005880 -0.000029964 -0.000012102 121 6 -0.000055451 0.000014621 0.000020335 122 1 0.000002076 -0.000019008 -0.000014610 123 6 -0.000019455 -0.000130933 0.000010090 124 1 -0.000003262 -0.000018775 0.000006058 125 6 -0.000036940 0.000135326 0.000071791 126 1 0.000002808 -0.000015927 -0.000003542 127 6 -0.000042682 -0.000149952 0.000013763 128 1 -0.000001922 0.000026236 0.000029558 129 6 -0.000046404 0.000017435 0.000105651 130 1 0.000004420 -0.000016272 0.000008055 131 6 -0.000034625 0.000184318 0.000075878 132 1 0.000010986 -0.000040741 -0.000000101 133 6 -0.000075699 -0.000091249 -0.000076259 134 1 0.000016974 0.000038141 0.000033563 135 6 -0.000017289 -0.000020548 -0.000071284 136 1 0.000001399 -0.000012178 -0.000034299 137 6 -0.000001659 -0.000038423 0.000098719 138 1 0.000009990 0.000060008 0.000019339 139 6 -0.000036876 0.000044209 0.000017506 140 1 -0.000001902 0.000018565 -0.000006379 141 6 -0.000019417 0.000003956 -0.000004809 142 1 -0.000001707 0.000013216 0.000013819 143 6 -0.000013740 0.000034592 0.000002288 144 1 -0.000005057 0.000016212 0.000020765 145 6 -0.000091448 -0.000021979 -0.000023202 146 1 -0.000001515 -0.000010141 0.000009958 147 6 -0.000064919 -0.000056137 -0.000114578 148 1 0.000002293 -0.000023059 -0.000009452 149 6 0.005481060 -0.001580046 0.001949903 150 6 0.002182333 0.001342570 0.003452959 151 1 -0.003341544 0.001300832 -0.001011295 152 1 -0.004874592 -0.000276961 -0.002280196 ------------------------------------------------------------------- Cartesian Forces: Max 0.005522723 RMS 0.000612718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002626166 RMS 0.000247123 Search for a saddle point. Step number 6 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10670 0.00563 0.01097 0.01112 0.01120 Eigenvalues --- 0.01156 0.01161 0.01318 0.01381 0.01399 Eigenvalues --- 0.01444 0.01444 0.01447 0.01450 0.01454 Eigenvalues --- 0.01468 0.01499 0.01511 0.01523 0.01532 Eigenvalues --- 0.01561 0.01570 0.01574 0.01579 0.01599 Eigenvalues --- 0.01635 0.01652 0.01675 0.01686 0.01712 Eigenvalues --- 0.01717 0.01733 0.01743 0.01746 0.01754 Eigenvalues --- 0.01789 0.01795 0.01801 0.01818 0.01832 Eigenvalues --- 0.01844 0.01847 0.01852 0.01858 0.01863 Eigenvalues --- 0.01872 0.01874 0.01878 0.01882 0.01885 Eigenvalues --- 0.01892 0.01898 0.01914 0.01932 0.01937 Eigenvalues --- 0.01944 0.01961 0.01971 0.01973 0.01981 Eigenvalues --- 0.01989 0.01990 0.02002 0.02023 0.02026 Eigenvalues --- 0.02036 0.02061 0.02075 0.02102 0.02113 Eigenvalues --- 0.02117 0.02117 0.02120 0.02124 0.02136 Eigenvalues --- 0.02139 0.02145 0.02148 0.02148 0.02151 Eigenvalues --- 0.02164 0.02180 0.02193 0.02195 0.02204 Eigenvalues --- 0.02207 0.02209 0.02227 0.02235 0.02242 Eigenvalues --- 0.02245 0.02260 0.02267 0.02272 0.02304 Eigenvalues --- 0.02305 0.02313 0.02319 0.02327 0.02350 Eigenvalues --- 0.02359 0.02367 0.02374 0.02386 0.02402 Eigenvalues --- 0.02407 0.02411 0.02417 0.02424 0.02435 Eigenvalues --- 0.02467 0.02505 0.02537 0.02543 0.02554 Eigenvalues --- 0.02574 0.02623 0.02631 0.02671 0.02677 Eigenvalues --- 0.02702 0.02723 0.02726 0.02810 0.02869 Eigenvalues --- 0.02873 0.02882 0.02890 0.02985 0.03012 Eigenvalues --- 0.03092 0.03195 0.03219 0.03325 0.03555 Eigenvalues --- 0.03620 0.03711 0.04043 0.04297 0.04412 Eigenvalues --- 0.05085 0.05195 0.06403 0.08827 0.08866 Eigenvalues --- 0.09392 0.10198 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11539 0.11545 0.11610 0.11617 Eigenvalues --- 0.11744 0.11766 0.11776 0.12121 0.12158 Eigenvalues --- 0.12167 0.12180 0.12192 0.12201 0.12265 Eigenvalues --- 0.12266 0.12274 0.12284 0.12938 0.12958 Eigenvalues --- 0.13100 0.13123 0.13261 0.13295 0.13308 Eigenvalues --- 0.13354 0.13394 0.13505 0.13560 0.13839 Eigenvalues --- 0.13896 0.13918 0.13941 0.13956 0.13966 Eigenvalues --- 0.14015 0.14181 0.14292 0.14329 0.14453 Eigenvalues --- 0.14816 0.14936 0.14949 0.15012 0.15029 Eigenvalues --- 0.15057 0.15090 0.15171 0.15360 0.15474 Eigenvalues --- 0.15504 0.15817 0.15845 0.15874 0.15958 Eigenvalues --- 0.16084 0.16093 0.16132 0.16215 0.16242 Eigenvalues --- 0.16305 0.16548 0.16586 0.16674 0.16731 Eigenvalues --- 0.16921 0.17025 0.17057 0.17074 0.17139 Eigenvalues --- 0.17272 0.17519 0.17539 0.17728 0.17766 Eigenvalues --- 0.17835 0.17869 0.17889 0.17945 0.17982 Eigenvalues --- 0.18186 0.18212 0.18236 0.18279 0.18333 Eigenvalues --- 0.18345 0.18371 0.18374 0.18427 0.18478 Eigenvalues --- 0.18535 0.18775 0.18952 0.18968 0.19228 Eigenvalues --- 0.19350 0.19640 0.19841 0.20020 0.20180 Eigenvalues --- 0.20234 0.20293 0.20521 0.20685 0.20748 Eigenvalues --- 0.20805 0.20895 0.21031 0.21070 0.21090 Eigenvalues --- 0.21228 0.21399 0.21492 0.21543 0.21558 Eigenvalues --- 0.21695 0.21799 0.21838 0.21853 0.21978 Eigenvalues --- 0.22167 0.22208 0.22242 0.22244 0.22410 Eigenvalues --- 0.22885 0.23205 0.23255 0.23516 0.23659 Eigenvalues --- 0.23701 0.23737 0.23856 0.23999 0.24173 Eigenvalues --- 0.24589 0.24843 0.24898 0.25598 0.25723 Eigenvalues --- 0.25776 0.26045 0.26161 0.26339 0.26378 Eigenvalues --- 0.26409 0.26473 0.26526 0.26640 0.26671 Eigenvalues --- 0.26691 0.26765 0.26966 0.27010 0.27051 Eigenvalues --- 0.27197 0.27281 0.27495 0.27612 0.27826 Eigenvalues --- 0.27894 0.27904 0.28002 0.28034 0.28080 Eigenvalues --- 0.28188 0.28333 0.28362 0.28460 0.28504 Eigenvalues --- 0.28575 0.28728 0.28740 0.28742 0.28790 Eigenvalues --- 0.29558 0.29679 0.29770 0.29827 0.29839 Eigenvalues --- 0.30214 0.30231 0.30254 0.30521 0.30545 Eigenvalues --- 0.30707 0.31273 0.31625 0.31746 0.31991 Eigenvalues --- 0.32190 0.32206 0.32221 0.32585 0.32619 Eigenvalues --- 0.32828 0.32982 0.33087 0.33162 0.33233 Eigenvalues --- 0.33797 0.33941 0.33979 0.34018 0.34055 Eigenvalues --- 0.34599 0.34646 0.34648 0.34929 0.35088 Eigenvalues --- 0.35298 0.35437 0.35505 0.35576 0.35674 Eigenvalues --- 0.35857 0.36104 0.36112 0.36115 0.36164 Eigenvalues --- 0.36179 0.36180 0.36193 0.36307 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36426 0.36449 Eigenvalues --- 0.36453 0.36576 0.36582 0.36607 0.36608 Eigenvalues --- 0.36707 0.36863 0.36996 0.37011 0.37734 Eigenvalues --- 0.37767 0.37781 0.37875 0.38292 0.38497 Eigenvalues --- 0.38545 0.38601 0.38623 0.38682 0.38824 Eigenvalues --- 0.38906 0.39105 0.39143 0.39452 0.39520 Eigenvalues --- 0.39589 0.39691 0.39724 0.39969 0.40162 Eigenvalues --- 0.40264 0.40340 0.40779 0.40829 0.40882 Eigenvalues --- 0.40979 0.41010 0.41073 0.41145 0.41152 Eigenvalues --- 0.41302 0.41313 0.41322 0.41590 0.41746 Eigenvalues --- 0.41773 0.41786 0.41924 0.41962 0.42714 Eigenvalues --- 0.42977 0.43009 0.43150 0.43198 0.43290 Eigenvalues --- 0.43325 0.43459 0.43545 0.45052 0.45968 Eigenvalues --- 0.48295 0.48307 0.48370 0.48400 0.49479 Eigenvalues --- 0.49679 0.49687 0.49762 0.49777 0.49789 Eigenvectors required to have negative eigenvalues: R207 R206 R209 D390 D394 1 -0.49078 -0.46266 0.41496 0.26612 0.25264 D260 D256 A398 R208 R205 1 -0.25242 -0.23420 -0.12653 -0.11723 0.11439 RFO step: Lambda0=2.843874554D-05 Lambda=-1.52779041D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00704172 RMS(Int)= 0.00018853 Iteration 2 RMS(Cart)= 0.00016417 RMS(Int)= 0.00005348 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75077 0.00011 0.00000 -0.00004 -0.00006 2.75071 R2 2.67448 0.00004 0.00000 0.00017 0.00017 2.67465 R3 2.69966 -0.00003 0.00000 -0.00022 -0.00022 2.69944 R4 2.67669 -0.00001 0.00000 0.00009 0.00008 2.67678 R5 2.71352 -0.00003 0.00000 0.00021 0.00019 2.71371 R6 2.71489 -0.00002 0.00000 0.00000 0.00000 2.71488 R7 2.69892 -0.00002 0.00000 0.00001 0.00001 2.69893 R8 2.70999 -0.00001 0.00000 0.00007 0.00006 2.71005 R9 2.67594 -0.00005 0.00000 0.00018 0.00018 2.67611 R10 2.70099 -0.00003 0.00000 0.00005 0.00006 2.70105 R11 2.67965 0.00000 0.00000 -0.00007 -0.00007 2.67958 R12 2.69907 -0.00003 0.00000 -0.00023 -0.00024 2.69883 R13 2.71426 0.00006 0.00000 0.00017 0.00017 2.71443 R14 2.67950 0.00009 0.00000 0.00011 0.00011 2.67962 R15 2.71214 0.00003 0.00000 0.00015 0.00015 2.71229 R16 2.68014 -0.00004 0.00000 -0.00026 -0.00027 2.67987 R17 2.71258 0.00008 0.00000 -0.00001 -0.00001 2.71257 R18 2.70604 0.00008 0.00000 -0.00002 -0.00002 2.70602 R19 2.70056 0.00004 0.00000 -0.00014 -0.00014 2.70042 R20 2.70665 -0.00002 0.00000 -0.00023 -0.00024 2.70641 R21 2.70663 0.00005 0.00000 -0.00023 -0.00023 2.70640 R22 2.68595 0.00008 0.00000 0.00006 0.00006 2.68601 R23 2.68079 0.00005 0.00000 -0.00019 -0.00018 2.68061 R24 2.74827 0.00019 0.00000 0.00052 0.00052 2.74878 R25 2.67795 -0.00003 0.00000 0.00023 0.00022 2.67818 R26 2.69824 0.00000 0.00000 -0.00012 -0.00012 2.69812 R27 2.67646 0.00010 0.00000 0.00014 0.00014 2.67661 R28 2.71505 0.00023 0.00000 0.00022 0.00020 2.71525 R29 2.71627 0.00002 0.00000 -0.00062 -0.00063 2.71564 R30 2.70139 -0.00004 0.00000 -0.00038 -0.00039 2.70100 R31 2.71207 0.00025 0.00000 0.00114 0.00114 2.71321 R32 2.67449 0.00019 0.00000 0.00103 0.00101 2.67550 R33 2.69529 -0.00013 0.00000 -0.00074 -0.00073 2.69456 R34 2.69147 -0.00011 0.00000 0.00043 0.00041 2.69187 R35 2.70977 -0.00019 0.00000 0.00090 0.00090 2.71067 R36 2.69093 -0.00004 0.00000 0.00022 0.00024 2.69117 R37 2.67416 -0.00001 0.00000 0.00036 0.00034 2.67450 R38 2.70980 -0.00006 0.00000 0.00010 0.00009 2.70989 R39 2.70849 0.00022 0.00000 0.00054 0.00054 2.70903 R40 2.70347 -0.00005 0.00000 0.00016 0.00014 2.70361 R41 2.68398 0.00005 0.00000 0.00000 0.00000 2.68398 R42 2.70344 0.00010 0.00000 0.00016 0.00016 2.70360 R43 2.70625 -0.00006 0.00000 -0.00022 -0.00023 2.70602 R44 2.71265 0.00004 0.00000 -0.00008 -0.00008 2.71257 R45 2.67991 0.00006 0.00000 -0.00004 -0.00003 2.67988 R46 2.68081 -0.00002 0.00000 -0.00018 -0.00018 2.68062 R47 2.71456 -0.00004 0.00000 -0.00036 -0.00036 2.71420 R48 2.70079 0.00005 0.00000 -0.00009 -0.00008 2.70071 R49 2.74661 0.00010 0.00000 0.00020 0.00020 2.74681 R50 2.67810 0.00003 0.00000 -0.00013 -0.00013 2.67797 R51 2.70129 -0.00002 0.00000 -0.00007 -0.00007 2.70122 R52 2.68013 0.00000 0.00000 -0.00003 -0.00003 2.68010 R53 2.71734 0.00006 0.00000 0.00025 0.00025 2.71759 R54 2.71040 0.00007 0.00000 0.00055 0.00055 2.71095 R55 2.69957 0.00000 0.00000 0.00010 0.00010 2.69967 R56 2.71238 -0.00004 0.00000 -0.00050 -0.00051 2.71188 R57 2.68215 0.00012 0.00000 0.00018 0.00017 2.68232 R58 2.69639 -0.00009 0.00000 0.00002 0.00000 2.69639 R59 2.69714 -0.00010 0.00000 -0.00276 -0.00275 2.69439 R60 2.74158 0.00106 0.00000 -0.00053 -0.00056 2.74103 R61 2.68731 -0.00020 0.00000 -0.00222 -0.00228 2.68503 R62 2.66446 0.00073 0.00000 0.00237 0.00241 2.66687 R63 2.68625 -0.00043 0.00000 0.00096 0.00100 2.68724 R64 2.80190 0.00181 0.00000 0.00096 0.00105 2.80295 R65 2.71269 -0.00028 0.00000 0.00041 0.00040 2.71309 R66 2.67978 -0.00014 0.00000 -0.00025 -0.00023 2.67955 R67 2.71213 0.00045 0.00000 0.00086 0.00086 2.71300 R68 2.70846 -0.00015 0.00000 0.00054 0.00054 2.70900 R69 2.70994 0.00005 0.00000 -0.00007 -0.00007 2.70987 R70 2.67384 0.00011 0.00000 0.00067 0.00066 2.67450 R71 2.67934 -0.00007 0.00000 0.00029 0.00028 2.67962 R72 2.71464 0.00001 0.00000 -0.00026 -0.00026 2.71438 R73 2.69864 0.00006 0.00000 0.00021 0.00021 2.69885 R74 2.70034 -0.00003 0.00000 0.00010 0.00009 2.70043 R75 2.71176 0.00001 0.00000 -0.00019 -0.00019 2.71157 R76 2.67637 -0.00002 0.00000 -0.00010 -0.00010 2.67627 R77 2.74626 0.00004 0.00000 0.00018 0.00019 2.74644 R78 2.67779 0.00001 0.00000 0.00006 0.00007 2.67786 R79 2.70145 -0.00003 0.00000 -0.00022 -0.00022 2.70124 R80 2.67769 -0.00001 0.00000 0.00004 0.00004 2.67772 R81 2.71735 0.00008 0.00000 0.00008 0.00009 2.71744 R82 2.71231 0.00005 0.00000 -0.00010 -0.00010 2.71220 R83 2.70167 -0.00002 0.00000 -0.00017 -0.00017 2.70149 R84 2.71044 0.00000 0.00000 0.00018 0.00019 2.71063 R85 2.67622 0.00012 0.00000 0.00041 0.00042 2.67664 R86 2.70072 0.00004 0.00000 -0.00024 -0.00024 2.70048 R87 2.69853 -0.00004 0.00000 0.00042 0.00043 2.69895 R88 2.71193 0.00006 0.00000 0.00064 0.00065 2.71258 R89 2.67936 0.00013 0.00000 0.00023 0.00023 2.67959 R90 2.68024 -0.00012 0.00000 0.00071 0.00072 2.68096 R91 2.70512 -0.00034 0.00000 -0.00136 -0.00135 2.70377 R92 2.70652 0.00027 0.00000 0.00066 0.00069 2.70721 R93 2.69677 -0.00012 0.00000 -0.00260 -0.00262 2.69415 R94 2.68934 0.00055 0.00000 -0.00213 -0.00211 2.68723 R95 2.67040 -0.00043 0.00000 -0.00372 -0.00376 2.66664 R96 2.80421 -0.00189 0.00000 -0.00282 -0.00280 2.80141 R97 2.69088 -0.00004 0.00000 0.00032 0.00034 2.69122 R98 2.71086 0.00020 0.00000 -0.00030 -0.00030 2.71057 R99 2.69149 0.00020 0.00000 0.00051 0.00049 2.69198 R100 2.70085 0.00000 0.00000 0.00022 0.00022 2.70107 R101 2.67612 0.00006 0.00000 -0.00007 -0.00006 2.67606 R102 2.70979 0.00003 0.00000 0.00024 0.00024 2.71003 R103 2.71222 -0.00002 0.00000 0.00007 0.00007 2.71228 R104 2.71706 0.00001 0.00000 -0.00007 -0.00006 2.71700 R105 2.67728 0.00002 0.00000 0.00010 0.00010 2.67738 R106 2.67774 -0.00001 0.00000 0.00013 0.00013 2.67787 R107 2.74644 0.00003 0.00000 0.00016 0.00016 2.74660 R108 2.69829 -0.00003 0.00000 0.00005 0.00005 2.69834 R109 2.67744 0.00001 0.00000 -0.00007 -0.00007 2.67737 R110 2.71704 0.00001 0.00000 -0.00002 -0.00002 2.71701 R111 2.70145 -0.00001 0.00000 -0.00013 -0.00013 2.70132 R112 2.71170 0.00000 0.00000 -0.00012 -0.00013 2.71157 R113 2.67609 0.00010 0.00000 0.00020 0.00020 2.67629 R114 2.70095 -0.00003 0.00000 -0.00024 -0.00025 2.70070 R115 2.71385 0.00014 0.00000 0.00038 0.00038 2.71423 R116 2.67998 -0.00001 0.00000 0.00001 0.00001 2.67999 R117 2.71078 0.00007 0.00000 0.00017 0.00018 2.71096 R118 2.70620 0.00010 0.00000 0.00003 0.00003 2.70624 R119 2.70324 0.00004 0.00000 0.00069 0.00068 2.70393 R120 2.68185 -0.00002 0.00000 0.00007 0.00009 2.68195 R121 2.70393 0.00009 0.00000 -0.00007 -0.00006 2.70387 R122 2.70633 0.00010 0.00000 0.00094 0.00093 2.70725 R123 2.70196 0.00006 0.00000 0.00186 0.00189 2.70386 R124 2.68033 0.00001 0.00000 0.00066 0.00067 2.68101 R125 2.68350 0.00073 0.00000 0.00160 0.00158 2.68508 R126 2.74329 -0.00029 0.00000 -0.00225 -0.00232 2.74097 R127 2.69428 0.00018 0.00000 0.00021 0.00022 2.69449 R128 2.69089 0.00014 0.00000 0.00328 0.00337 2.69426 R129 2.69495 -0.00008 0.00000 -0.00042 -0.00042 2.69453 R130 2.67529 0.00012 0.00000 0.00014 0.00012 2.67541 R131 2.71399 -0.00009 0.00000 -0.00086 -0.00087 2.71312 R132 2.71497 -0.00001 0.00000 -0.00010 -0.00010 2.71487 R133 2.71349 0.00006 0.00000 0.00021 0.00020 2.71370 R134 2.67669 0.00005 0.00000 0.00013 0.00012 2.67681 R135 2.67969 -0.00002 0.00000 -0.00012 -0.00012 2.67957 R136 2.70648 -0.00002 0.00000 -0.00022 -0.00023 2.70625 R137 2.71098 0.00001 0.00000 0.00001 0.00000 2.71098 R138 2.68012 0.00006 0.00000 -0.00015 -0.00014 2.67998 R139 2.67939 0.00008 0.00000 0.00025 0.00024 2.67963 R140 2.71227 -0.00008 0.00000 0.00033 0.00032 2.71258 R141 2.69863 0.00004 0.00000 0.00036 0.00036 2.69899 R142 2.69548 0.00027 0.00000 0.00105 0.00103 2.69651 R143 2.68270 -0.00004 0.00000 -0.00042 -0.00044 2.68225 R144 2.71193 0.00000 0.00000 -0.00004 -0.00004 2.71190 R145 2.71562 -0.00002 0.00000 0.00000 -0.00001 2.71562 R146 2.71505 -0.00004 0.00000 0.00022 0.00019 2.71525 R147 2.67651 0.00002 0.00000 0.00009 0.00009 2.67660 R148 2.67455 -0.00001 0.00000 0.00009 0.00009 2.67464 R149 2.70057 0.00003 0.00000 -0.00005 -0.00005 2.70051 R150 2.67670 -0.00008 0.00000 -0.00006 -0.00007 2.67663 R151 2.71076 0.00000 0.00000 -0.00014 -0.00014 2.71062 R152 2.71089 0.00003 0.00000 0.00006 0.00006 2.71095 R153 2.71711 0.00003 0.00000 0.00050 0.00049 2.71761 R154 2.68013 -0.00001 0.00000 -0.00002 -0.00002 2.68011 R155 2.67804 0.00007 0.00000 0.00017 0.00016 2.67821 R156 2.71239 -0.00003 0.00000 -0.00019 -0.00020 2.71219 R157 2.71747 -0.00005 0.00000 -0.00003 -0.00003 2.71744 R158 2.67774 0.00002 0.00000 -0.00002 -0.00002 2.67773 R159 2.67808 0.00000 0.00000 -0.00010 -0.00010 2.67797 R160 2.75091 -0.00002 0.00000 -0.00021 -0.00021 2.75070 R161 2.69944 0.00004 0.00000 0.00003 0.00003 2.69947 R162 2.69857 0.00004 0.00000 0.00040 0.00040 2.69897 R163 2.74682 -0.00002 0.00000 -0.00027 -0.00026 2.74655 R164 2.69797 0.00005 0.00000 0.00040 0.00040 2.69838 R165 2.70126 0.00001 0.00000 0.00006 0.00006 2.70132 R166 2.74671 -0.00007 0.00000 -0.00031 -0.00030 2.74641 R167 2.70126 0.00001 0.00000 -0.00002 -0.00002 2.70125 R168 2.70141 -0.00001 0.00000 0.00011 0.00011 2.70151 R169 2.74694 -0.00009 0.00000 -0.00016 -0.00016 2.74678 R170 2.70106 0.00002 0.00000 0.00018 0.00018 2.70125 R171 2.69925 0.00006 0.00000 0.00045 0.00045 2.69971 R172 2.74936 -0.00013 0.00000 -0.00062 -0.00063 2.74873 R173 2.69779 0.00005 0.00000 0.00036 0.00036 2.69815 R174 2.70076 0.00006 0.00000 0.00028 0.00028 2.70104 R175 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R176 2.59649 0.00002 0.00000 0.00016 0.00016 2.59665 R177 2.05176 0.00000 0.00000 0.00001 0.00001 2.05177 R178 2.59871 0.00007 0.00000 -0.00008 -0.00009 2.59863 R179 2.05166 0.00000 0.00000 -0.00001 -0.00001 2.05165 R180 2.05148 0.00000 0.00000 0.00001 0.00001 2.05149 R181 2.59667 0.00003 0.00000 0.00009 0.00010 2.59677 R182 2.05158 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0.00040 0.00040 0.36512 D649 0.00382 -0.00002 0.00000 -0.00002 -0.00002 0.00380 D650 2.77620 -0.00006 0.00000 -0.00050 -0.00050 2.77569 D651 -2.75007 -0.00006 0.00000 -0.00304 -0.00305 -2.75312 D652 0.02231 -0.00009 0.00000 -0.00353 -0.00353 0.01877 D653 2.93827 -0.00001 0.00000 -0.00049 -0.00048 2.93778 D654 -0.36855 0.00001 0.00000 0.00007 0.00008 -0.36847 D655 -0.58585 0.00001 0.00000 0.00255 0.00255 -0.58330 D656 2.39052 0.00003 0.00000 0.00311 0.00311 2.39363 D657 -2.94101 0.00004 0.00000 0.00196 0.00196 -2.93905 D658 0.36925 0.00004 0.00000 0.00084 0.00084 0.37009 D659 0.56477 0.00007 0.00000 0.00227 0.00227 0.56704 D660 -2.40817 0.00007 0.00000 0.00115 0.00116 -2.40701 D661 -0.00584 0.00003 0.00000 0.00070 0.00070 -0.00514 D662 2.76661 0.00002 0.00000 -0.00001 -0.00001 2.76660 D663 -2.77704 0.00003 0.00000 0.00200 0.00200 -2.77503 D664 -0.00458 0.00003 0.00000 0.00129 0.00129 -0.00329 D665 -0.36085 -0.00007 0.00000 -0.00215 -0.00215 -0.36301 D666 2.94397 -0.00005 0.00000 -0.00238 -0.00238 2.94159 D667 2.41543 -0.00007 0.00000 -0.00340 -0.00340 2.41203 D668 -0.56292 -0.00005 0.00000 -0.00363 -0.00363 -0.56656 D669 -2.93253 -0.00001 0.00000 -0.00027 -0.00027 -2.93280 D670 0.37527 -0.00003 0.00000 -0.00016 -0.00016 0.37511 D671 0.57318 0.00000 0.00000 0.00052 0.00052 0.57370 D672 -2.40220 -0.00002 0.00000 0.00062 0.00062 -2.40157 D673 -0.00412 0.00002 0.00000 0.00037 0.00037 -0.00374 D674 2.76114 0.00005 0.00000 0.00168 0.00168 2.76283 D675 -2.76557 -0.00003 0.00000 -0.00138 -0.00138 -2.76695 D676 -0.00032 0.00001 0.00000 -0.00007 -0.00007 -0.00039 D677 -0.37364 0.00002 0.00000 0.00057 0.00057 -0.37306 D678 2.93083 0.00001 0.00000 0.00053 0.00053 2.93135 D679 2.39270 0.00006 0.00000 0.00233 0.00233 2.39503 D680 -0.58602 0.00005 0.00000 0.00228 0.00228 -0.58373 D681 0.37689 -0.00001 0.00000 -0.00097 -0.00097 0.37592 D682 -2.93257 0.00000 0.00000 0.00014 0.00014 -2.93242 D683 -2.39320 -0.00004 0.00000 -0.00228 -0.00228 -2.39548 D684 0.58053 -0.00003 0.00000 -0.00116 -0.00116 0.57936 D685 0.00770 -0.00003 0.00000 -0.00062 -0.00061 0.00709 D686 2.79014 -0.00008 0.00000 -0.00302 -0.00302 2.78712 D687 -2.76132 -0.00003 0.00000 -0.00087 -0.00087 -2.76218 D688 0.02112 -0.00008 0.00000 -0.00327 -0.00327 0.01785 D689 2.93602 -0.00002 0.00000 -0.00083 -0.00083 2.93519 D690 -0.36993 -0.00001 0.00000 -0.00050 -0.00050 -0.37043 D691 -0.57270 -0.00003 0.00000 -0.00060 -0.00060 -0.57330 D692 2.40454 -0.00003 0.00000 -0.00027 -0.00027 2.40427 D693 -2.93789 0.00003 0.00000 0.00144 0.00144 -2.93644 D694 0.37001 0.00001 0.00000 0.00107 0.00106 0.37107 D695 0.55850 0.00008 0.00000 0.00377 0.00377 0.56228 D696 -2.41679 0.00006 0.00000 0.00340 0.00340 -2.41340 D697 -0.02416 0.00010 0.00000 0.00284 0.00284 -0.02132 D698 2.74564 0.00012 0.00000 0.00360 0.00361 2.74924 D699 -2.78166 0.00003 0.00000 0.00180 0.00181 -2.77985 D700 -0.01186 0.00005 0.00000 0.00257 0.00257 -0.00929 D701 -0.35894 -0.00004 0.00000 -0.00191 -0.00191 -0.36086 D702 2.94153 -0.00003 0.00000 -0.00155 -0.00155 2.93997 D703 2.40142 0.00005 0.00000 -0.00074 -0.00074 2.40068 D704 -0.58129 0.00005 0.00000 -0.00038 -0.00038 -0.58167 D705 0.38188 -0.00005 0.00000 -0.00131 -0.00132 0.38056 D706 -2.93181 -0.00001 0.00000 0.00007 0.00006 -2.93175 D707 -2.39398 -0.00006 0.00000 -0.00193 -0.00194 -2.39593 D708 0.57551 -0.00003 0.00000 -0.00056 -0.00056 0.57495 D709 0.00364 -0.00002 0.00000 -0.00014 -0.00014 0.00350 D710 -2.97711 -0.00001 0.00000 -0.00002 -0.00002 -2.97713 D711 2.98100 -0.00001 0.00000 -0.00023 -0.00023 2.98078 D712 0.00026 -0.00001 0.00000 -0.00010 -0.00010 0.00016 D713 0.00406 0.00000 0.00000 -0.00067 -0.00067 0.00340 D714 2.97951 0.00001 0.00000 -0.00005 -0.00004 2.97946 D715 -2.97662 0.00000 0.00000 -0.00049 -0.00048 -2.97710 D716 -0.00118 0.00001 0.00000 0.00014 0.00014 -0.00104 D717 0.00321 -0.00001 0.00000 -0.00096 -0.00096 0.00226 D718 -2.97639 -0.00002 0.00000 -0.00083 -0.00083 -2.97722 D719 2.97903 0.00001 0.00000 -0.00002 -0.00002 2.97901 D720 -0.00057 0.00000 0.00000 0.00011 0.00011 -0.00046 D721 0.00591 -0.00001 0.00000 0.00020 0.00020 0.00611 D722 -2.97891 0.00002 0.00000 0.00077 0.00077 -2.97814 D723 2.98413 -0.00002 0.00000 -0.00031 -0.00031 2.98382 D724 -0.00068 0.00001 0.00000 0.00026 0.00026 -0.00043 D725 0.00361 -0.00002 0.00000 -0.00042 -0.00042 0.00319 D726 -2.97529 -0.00002 0.00000 -0.00050 -0.00050 -2.97579 D727 2.97516 0.00000 0.00000 0.00089 0.00089 2.97605 D728 -0.00374 0.00000 0.00000 0.00081 0.00081 -0.00293 D729 -0.00346 -0.00001 0.00000 0.00032 0.00032 -0.00314 D730 -2.97498 -0.00004 0.00000 -0.00102 -0.00102 -2.97601 D731 2.97493 0.00001 0.00000 0.00087 0.00087 2.97580 D732 0.00340 -0.00002 0.00000 -0.00048 -0.00048 0.00292 D733 -0.00642 0.00003 0.00000 0.00025 0.00026 -0.00617 D734 2.97817 0.00003 0.00000 -0.00011 -0.00011 2.97806 D735 -2.98371 0.00002 0.00000 -0.00010 -0.00010 -2.98381 D736 0.00088 0.00001 0.00000 -0.00046 -0.00046 0.00042 D737 -0.00403 0.00002 0.00000 0.00061 0.00060 -0.00342 D738 2.97626 0.00000 0.00000 0.00082 0.00082 2.97708 D739 -2.97898 0.00002 0.00000 -0.00048 -0.00048 -2.97946 D740 0.00131 0.00000 0.00000 -0.00027 -0.00027 0.00104 D741 -0.00301 0.00001 0.00000 0.00078 0.00078 -0.00222 D742 -2.97868 -0.00001 0.00000 -0.00032 -0.00032 -2.97901 D743 2.97615 0.00001 0.00000 0.00110 0.00109 2.97724 D744 0.00047 -0.00001 0.00000 -0.00001 -0.00001 0.00046 D745 -0.00346 0.00001 0.00000 -0.00003 -0.00003 -0.00350 D746 2.97709 0.00002 0.00000 0.00001 0.00001 2.97710 D747 -2.98084 -0.00001 0.00000 0.00008 0.00008 -2.98076 D748 -0.00028 0.00000 0.00000 0.00012 0.00012 -0.00016 D749 0.24197 0.00001 0.00000 -0.00539 -0.00547 0.23650 D750 2.61352 -0.00004 0.00000 -0.00626 -0.00627 2.60726 D751 -1.66328 -0.00239 0.00000 -0.06088 -0.06098 -1.72426 D752 -2.60825 0.00008 0.00000 0.00026 0.00024 -2.60801 D753 -0.23669 0.00004 0.00000 -0.00061 -0.00056 -0.23725 D754 1.76969 -0.00231 0.00000 -0.05524 -0.05527 1.71442 D755 1.92421 -0.00074 0.00000 -0.03247 -0.03224 1.89198 D756 -1.85688 -0.00022 0.00000 -0.02197 -0.02241 -1.87929 D757 3.13381 0.00015 0.00000 0.00354 0.00337 3.13718 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.161429 0.001800 NO RMS Displacement 0.007070 0.001200 NO Predicted change in Energy=-7.816954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.176664 3.275880 1.160040 2 6 0 -4.942944 1.924921 2.808396 3 6 0 -6.167823 2.502673 2.393280 4 6 0 -3.691882 -0.115078 3.385275 5 6 0 -4.937309 0.595081 3.350328 6 6 0 -2.458828 -2.121973 2.713750 7 6 0 -3.692405 -1.495003 3.067069 8 6 0 -1.237573 -3.350617 0.972729 9 6 0 -2.460562 -3.067542 1.632463 10 6 0 -0.000059 -3.282354 -1.155231 11 6 0 -1.238073 -3.463186 -0.458280 12 6 0 -6.168606 2.111041 -2.761974 13 6 0 -4.955996 3.306356 -0.981788 14 6 0 -6.175484 3.058425 -1.658226 15 6 0 -3.711455 3.233410 1.141140 16 6 0 -4.958579 3.407943 0.451464 17 6 0 -2.462242 1.931514 2.788227 18 6 0 -3.700799 2.466572 2.331252 19 6 0 -1.234099 -0.104432 3.388377 20 6 0 -2.457884 0.604246 3.332205 21 6 0 -0.000037 -2.121257 2.698123 22 6 0 -1.234631 -1.503472 3.073607 23 6 0 1.237479 -3.350593 0.972711 24 6 0 -0.000044 -3.059267 1.631635 25 6 0 2.462797 -3.289332 -1.152374 26 6 0 1.237953 -3.463180 -0.458295 27 6 0 -6.163735 -1.988823 -2.859128 28 6 0 -4.938945 0.075172 -3.402965 29 6 0 -6.162407 -0.642154 -3.406193 30 6 0 -3.700377 2.084658 -2.687545 31 6 0 -4.940956 1.474882 -3.072965 32 6 0 -2.479129 3.376649 -0.985492 33 6 0 -3.703226 3.031296 -1.629896 34 6 0 -1.273050 3.342492 1.179526 35 6 0 -2.481035 3.473585 0.461752 36 6 0 -0.000036 1.939364 2.782653 37 6 0 -1.240711 2.495186 2.321099 38 6 0 1.234031 -0.104430 3.388305 39 6 0 -0.000029 0.619921 3.301946 40 6 0 2.458759 -2.121941 2.713674 41 6 0 1.234558 -1.503469 3.073574 42 6 0 3.696806 -3.324489 0.963450 43 6 0 2.460481 -3.067518 1.632427 44 6 0 -6.163603 -3.374987 0.988957 45 6 0 -4.942945 -3.271763 -1.144243 46 6 0 -6.165545 -3.484553 -0.460261 47 6 0 -3.697121 -1.955543 -2.811238 48 6 0 -4.942340 -2.508941 -2.363244 49 6 0 -2.461302 0.076030 -3.396145 50 6 0 -3.696396 -0.638277 -3.331855 51 6 0 -1.241232 2.074589 -2.663740 52 6 0 -2.464970 1.468768 -3.048655 53 6 0 -1.246920 3.039825 -1.607618 54 6 0 1.273346 3.342297 1.179472 55 6 0 2.462152 1.931505 2.788208 56 6 0 1.240585 2.495330 2.321277 57 6 0 3.691812 -0.115062 3.385190 58 6 0 2.457806 0.604270 3.332128 59 6 0 4.937744 -2.115776 2.715414 60 6 0 3.692347 -1.494956 3.066974 61 6 0 4.939737 -3.057250 1.628763 62 6 0 -6.158928 -0.115680 3.464845 63 6 0 -4.937801 -2.115839 2.715517 64 6 0 -6.159373 -1.530069 3.130205 65 6 0 -3.696885 -3.324527 0.963505 66 6 0 -4.939806 -3.057317 1.628856 67 6 0 -2.462917 -3.289344 -1.152347 68 6 0 -3.698220 -3.434389 -0.448459 69 6 0 -1.237628 -1.975652 -2.825331 70 6 0 -2.463071 -2.523037 -2.367154 71 6 0 -0.000039 0.079073 -3.377448 72 6 0 -1.237558 -0.638446 -3.344849 73 6 0 1.241166 2.074644 -2.663795 74 6 0 -0.000041 1.451104 -3.014497 75 6 0 2.479193 3.376364 -0.985411 76 6 0 1.246920 3.040003 -1.607719 77 6 0 3.711641 3.233306 1.141205 78 6 0 2.481244 3.473445 0.461796 79 6 0 4.942921 1.924934 2.808545 80 6 0 3.700806 2.466585 2.331340 81 6 0 4.937249 0.595064 3.350381 82 6 0 1.237502 -1.975652 -2.825335 83 6 0 -0.000065 -2.523292 -2.356953 84 6 0 2.461212 0.076029 -3.396214 85 6 0 1.237444 -0.638450 -3.344894 86 6 0 3.700405 2.084572 -2.687568 87 6 0 2.464898 1.468770 -3.048741 88 6 0 4.956112 3.306059 -0.981703 89 6 0 3.703357 3.031069 -1.629836 90 6 0 4.958722 3.407787 0.451536 91 6 0 3.696999 -1.955591 -2.811313 92 6 0 2.462934 -2.523059 -2.367182 93 6 0 4.938878 0.075047 -3.403094 94 6 0 3.696294 -0.638339 -3.331958 95 6 0 4.940964 1.474744 -3.072998 96 6 0 4.942822 -3.271794 -1.144307 97 6 0 3.698112 -3.434379 -0.448500 98 6 0 4.942202 -2.509038 -2.363350 99 6 0 6.176770 3.275806 1.160177 100 6 0 6.167820 2.502724 2.393486 101 6 0 6.158858 -0.115700 3.464894 102 6 0 6.159328 -1.530034 3.130125 103 6 0 6.163532 -3.374915 0.988849 104 6 0 6.165434 -3.484586 -0.460345 105 6 0 6.163606 -1.989005 -2.859306 106 6 0 6.162307 -0.642345 -3.406364 107 6 0 6.168658 2.110800 -2.761895 108 6 0 6.175610 3.058086 -1.658102 109 6 0 -7.355768 -2.227216 2.775203 110 1 0 -8.303177 -1.942819 3.222511 111 6 0 -7.353870 0.665997 3.463903 112 1 0 -8.300922 0.208353 3.733173 113 6 0 -7.357843 -3.122507 1.732816 114 1 0 -8.306833 -3.519897 1.386092 115 6 0 -7.361996 -3.345963 -1.230304 116 1 0 -8.310987 -3.682006 -0.824076 117 6 0 -7.360786 -2.617663 -2.395582 118 1 0 -8.309187 -2.399577 -2.876831 119 6 0 -7.357202 0.130251 -3.535688 120 1 0 -8.303766 -0.361949 -3.735957 121 6 0 -7.358998 1.468249 -3.218426 122 1 0 -8.308271 1.993897 -3.177886 123 6 0 -7.373819 3.395165 -0.955713 124 1 0 -8.323159 3.415385 -1.481928 125 6 0 -7.374848 3.499066 0.414990 126 1 0 -8.324558 3.601071 0.931095 127 6 0 -7.358670 1.939505 2.945106 128 1 0 -8.308865 2.449142 2.819215 129 6 0 7.374994 3.498847 0.415116 130 1 0 8.324706 3.600818 0.931223 131 6 0 7.357151 0.130028 -3.535797 132 1 0 8.303690 -0.362215 -3.736077 133 6 0 7.358633 1.939556 2.945438 134 1 0 8.308826 2.449230 2.819684 135 6 0 7.360651 -2.617909 -2.395781 136 1 0 8.309040 -2.399928 -2.877100 137 6 0 7.353793 0.666018 3.464137 138 1 0 8.300823 0.208373 3.733481 139 6 0 7.361871 -3.346116 -1.230452 140 1 0 8.310858 -3.682198 -0.824245 141 6 0 7.355741 -2.227115 2.775046 142 1 0 8.303164 -1.942666 3.222292 143 6 0 7.357801 -3.122381 1.732651 144 1 0 8.306795 -3.519699 1.385857 145 6 0 7.373971 3.394783 -0.955569 146 1 0 8.323326 3.414852 -1.481758 147 6 0 7.359037 1.467974 -3.218388 148 1 0 8.308345 1.993548 -3.177738 149 6 0 -0.000034 3.370955 -1.000825 150 6 0 0.000637 3.720798 0.520237 151 1 0 0.007422 5.147668 0.570532 152 1 0 0.002111 4.675490 -0.381096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265726 0.0115302 0.0114366 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28153.9717629006 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.52D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003803 -0.000113 0.000061 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -4967.22594385 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014457 -0.000093214 -0.000041764 2 6 0.000016795 -0.000015203 0.000000336 3 6 -0.000008066 0.000054113 0.000048377 4 6 -0.000001669 0.000000093 -0.000017709 5 6 0.000004393 0.000042042 0.000035726 6 6 0.000002496 0.000008568 0.000021878 7 6 -0.000006106 -0.000007689 0.000026818 8 6 0.000006519 0.000023870 0.000030286 9 6 -0.000004758 0.000008733 -0.000009131 10 6 0.000004076 0.000050238 0.000012603 11 6 -0.000002076 0.000003699 -0.000018260 12 6 -0.000013296 0.000006536 -0.000022288 13 6 0.000003188 -0.000043476 -0.000047010 14 6 -0.000012353 0.000003912 -0.000000359 15 6 0.000013980 -0.000078550 -0.000010154 16 6 -0.000003831 0.000019203 0.000048615 17 6 -0.000018232 -0.000063628 -0.000000520 18 6 0.000004684 0.000056897 0.000096632 19 6 0.000028105 -0.000061461 -0.000011413 20 6 -0.000010173 0.000047006 0.000009029 21 6 0.000003436 -0.000003478 0.000024263 22 6 -0.000002188 -0.000002041 0.000007578 23 6 -0.000005988 0.000022902 0.000023769 24 6 -0.000001285 0.000010668 -0.000004830 25 6 0.000004638 0.000058509 0.000018762 26 6 -0.000008714 0.000003714 -0.000016805 27 6 -0.000011802 0.000050357 -0.000014348 28 6 0.000003921 -0.000027345 -0.000002070 29 6 0.000009661 -0.000067367 -0.000036186 30 6 -0.000019466 0.000041947 0.000016044 31 6 0.000014924 -0.000058084 0.000001417 32 6 -0.000140278 -0.000099277 -0.000287046 33 6 0.000063306 -0.000021074 0.000110819 34 6 -0.000041218 -0.000798403 -0.000374175 35 6 -0.000049624 0.000288980 0.000086926 36 6 0.000052861 -0.000183148 -0.000244448 37 6 0.000006708 0.000626727 0.000549637 38 6 -0.000024435 -0.000052558 -0.000015780 39 6 0.000003758 0.000102866 0.000057655 40 6 -0.000006671 0.000019840 0.000022334 41 6 -0.000004257 -0.000003792 0.000013415 42 6 0.000004687 0.000015523 0.000004147 43 6 0.000001348 -0.000001131 -0.000008409 44 6 0.000006942 0.000025197 0.000011562 45 6 0.000004790 0.000044167 0.000005293 46 6 -0.000002325 0.000006411 -0.000006125 47 6 -0.000000391 0.000080180 -0.000007070 48 6 0.000003326 -0.000007282 -0.000033645 49 6 0.000000405 0.000053491 -0.000035791 50 6 0.000001919 -0.000075435 -0.000051286 51 6 0.000149519 -0.000029266 0.000131818 52 6 -0.000036061 -0.000150676 0.000038999 53 6 0.000041391 0.000005746 -0.000078618 54 6 -0.000329264 -0.000681312 -0.001015924 55 6 -0.000039423 -0.000006450 0.000010026 56 6 -0.000180643 0.000490742 0.000556518 57 6 -0.000002918 0.000011443 -0.000015129 58 6 -0.000000641 0.000055170 0.000001300 59 6 -0.000012461 0.000026950 -0.000005050 60 6 0.000014389 -0.000012366 0.000014059 61 6 0.000000600 0.000007248 0.000007872 62 6 0.000010953 0.000027720 -0.000001358 63 6 0.000007658 0.000024579 0.000000744 64 6 -0.000009904 -0.000011678 0.000014935 65 6 0.000001499 0.000013506 0.000007528 66 6 -0.000004737 0.000007144 0.000011023 67 6 0.000000447 0.000054033 0.000027912 68 6 -0.000001561 0.000014250 -0.000018840 69 6 0.000007040 0.000098935 -0.000016741 70 6 -0.000008139 -0.000027863 -0.000042994 71 6 0.000013334 0.000091887 -0.000063192 72 6 0.000002926 -0.000083211 -0.000050013 73 6 -0.000173603 -0.000042301 0.000131770 74 6 -0.000015123 -0.000112663 -0.000057954 75 6 0.000141193 -0.000142221 -0.000166925 76 6 -0.000034419 -0.000060530 -0.000212810 77 6 0.000026214 -0.000091775 0.000003498 78 6 0.000018509 0.000365606 0.000000870 79 6 -0.000027782 -0.000018632 0.000004158 80 6 0.000026998 0.000075344 0.000061377 81 6 0.000000291 0.000044454 0.000046005 82 6 -0.000001633 0.000091176 -0.000014134 83 6 -0.000002527 -0.000026316 -0.000037325 84 6 0.000004220 0.000048330 -0.000050049 85 6 -0.000026211 -0.000076420 -0.000052203 86 6 0.000037116 0.000019271 -0.000008894 87 6 0.000011223 -0.000130689 0.000044438 88 6 -0.000014905 -0.000035912 -0.000037492 89 6 -0.000007708 -0.000011223 0.000121129 90 6 -0.000013605 0.000031580 0.000049574 91 6 0.000012510 0.000079891 -0.000012012 92 6 -0.000004348 -0.000031172 -0.000030831 93 6 -0.000006367 -0.000025333 0.000000606 94 6 0.000002297 -0.000073307 -0.000044413 95 6 -0.000017797 -0.000061057 0.000000414 96 6 -0.000004658 0.000038546 0.000003900 97 6 0.000002220 0.000010035 -0.000017318 98 6 -0.000010035 -0.000008135 -0.000033411 99 6 0.000009206 -0.000109392 -0.000034868 100 6 0.000000359 0.000067551 0.000021219 101 6 -0.000029367 0.000036615 0.000010973 102 6 0.000012850 -0.000014431 0.000011768 103 6 -0.000007016 0.000029680 0.000007381 104 6 -0.000001330 -0.000002076 -0.000001122 105 6 0.000011054 0.000053191 -0.000022943 106 6 -0.000018429 -0.000063148 -0.000022352 107 6 0.000006659 -0.000016904 -0.000037024 108 6 0.000010685 0.000019930 0.000008648 109 6 -0.000005420 0.000025003 0.000005824 110 1 -0.000000458 0.000014859 0.000014366 111 6 -0.000001310 -0.000011501 0.000024263 112 1 -0.000003625 0.000020389 0.000018994 113 6 0.000002231 0.000010430 -0.000000484 114 1 0.000001601 0.000016580 0.000012132 115 6 0.000005269 0.000034614 -0.000019411 116 1 0.000000751 0.000021807 -0.000004110 117 6 -0.000002046 -0.000003780 -0.000025765 118 1 -0.000000036 0.000001666 -0.000022883 119 6 -0.000010121 0.000035410 -0.000021900 120 1 -0.000005078 -0.000013919 -0.000010501 121 6 0.000004807 -0.000003598 -0.000034754 122 1 -0.000001808 -0.000015737 -0.000012904 123 6 0.000009591 -0.000040294 0.000015020 124 1 0.000001426 -0.000016188 -0.000006333 125 6 0.000002710 0.000017638 0.000033253 126 1 -0.000000346 -0.000021637 0.000000038 127 6 -0.000004465 -0.000050179 -0.000002662 128 1 -0.000003120 0.000004978 0.000022739 129 6 0.000008228 0.000027258 0.000023573 130 1 -0.000000273 -0.000021195 0.000000996 131 6 0.000015012 0.000030696 -0.000039558 132 1 0.000004984 -0.000014970 -0.000010990 133 6 0.000018152 -0.000057919 0.000010775 134 1 0.000001606 0.000004697 0.000022553 135 6 0.000007037 -0.000005891 -0.000018338 136 1 0.000000139 0.000001467 -0.000022494 137 6 0.000006036 -0.000011926 0.000007613 138 1 0.000003406 0.000020751 0.000018372 139 6 -0.000000641 0.000037378 -0.000021510 140 1 -0.000000509 0.000021318 -0.000004515 141 6 0.000009245 0.000030003 0.000006841 142 1 0.000001353 0.000015972 0.000013880 143 6 0.000000862 0.000003088 -0.000002863 144 1 -0.000001197 0.000016317 0.000010751 145 6 0.000001843 -0.000052135 0.000015641 146 1 -0.000000816 -0.000017425 -0.000003825 147 6 0.000010261 0.000003411 -0.000024098 148 1 0.000002038 -0.000017240 -0.000011613 149 6 -0.000090530 -0.002096971 0.000829451 150 6 0.000174855 0.002247531 0.002020067 151 1 0.000380101 0.000592143 -0.001037787 152 1 0.000060301 -0.000579743 -0.000883658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247531 RMS 0.000218060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001255920 RMS 0.000067056 Search for a saddle point. Step number 7 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10018 0.01065 0.01111 0.01112 0.01122 Eigenvalues --- 0.01157 0.01176 0.01321 0.01393 0.01405 Eigenvalues --- 0.01439 0.01444 0.01447 0.01447 0.01450 Eigenvalues --- 0.01466 0.01498 0.01509 0.01523 0.01532 Eigenvalues --- 0.01561 0.01570 0.01574 0.01577 0.01599 Eigenvalues --- 0.01640 0.01653 0.01661 0.01690 0.01709 Eigenvalues --- 0.01713 0.01726 0.01734 0.01746 0.01754 Eigenvalues --- 0.01783 0.01794 0.01801 0.01818 0.01831 Eigenvalues --- 0.01842 0.01847 0.01851 0.01857 0.01858 Eigenvalues --- 0.01867 0.01874 0.01878 0.01880 0.01885 Eigenvalues --- 0.01889 0.01893 0.01914 0.01933 0.01936 Eigenvalues --- 0.01940 0.01955 0.01963 0.01971 0.01975 Eigenvalues --- 0.01982 0.01989 0.02000 0.02008 0.02023 Eigenvalues --- 0.02032 0.02061 0.02075 0.02102 0.02113 Eigenvalues --- 0.02115 0.02117 0.02118 0.02124 0.02131 Eigenvalues --- 0.02136 0.02141 0.02148 0.02148 0.02150 Eigenvalues --- 0.02153 0.02179 0.02193 0.02195 0.02204 Eigenvalues --- 0.02207 0.02209 0.02228 0.02235 0.02242 Eigenvalues --- 0.02245 0.02258 0.02260 0.02271 0.02304 Eigenvalues --- 0.02305 0.02313 0.02319 0.02327 0.02344 Eigenvalues --- 0.02359 0.02367 0.02374 0.02384 0.02396 Eigenvalues --- 0.02403 0.02407 0.02414 0.02424 0.02435 Eigenvalues --- 0.02439 0.02467 0.02537 0.02543 0.02551 Eigenvalues --- 0.02574 0.02623 0.02631 0.02668 0.02674 Eigenvalues --- 0.02702 0.02723 0.02726 0.02790 0.02869 Eigenvalues --- 0.02872 0.02882 0.02883 0.02983 0.03011 Eigenvalues --- 0.03091 0.03189 0.03222 0.03325 0.03557 Eigenvalues --- 0.03622 0.03711 0.04050 0.04393 0.04814 Eigenvalues --- 0.05083 0.05206 0.06404 0.08828 0.08867 Eigenvalues --- 0.09353 0.10217 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11539 0.11545 0.11610 0.11617 Eigenvalues --- 0.11751 0.11766 0.11777 0.12121 0.12158 Eigenvalues --- 0.12168 0.12180 0.12192 0.12202 0.12265 Eigenvalues --- 0.12266 0.12275 0.12284 0.12939 0.12961 Eigenvalues --- 0.13101 0.13126 0.13264 0.13299 0.13308 Eigenvalues --- 0.13356 0.13395 0.13507 0.13564 0.13842 Eigenvalues --- 0.13898 0.13919 0.13943 0.13959 0.13967 Eigenvalues --- 0.14022 0.14180 0.14294 0.14344 0.14454 Eigenvalues --- 0.14819 0.14937 0.14956 0.15015 0.15030 Eigenvalues --- 0.15058 0.15091 0.15174 0.15369 0.15477 Eigenvalues --- 0.15507 0.15819 0.15849 0.15881 0.15972 Eigenvalues --- 0.16088 0.16095 0.16141 0.16217 0.16249 Eigenvalues --- 0.16307 0.16555 0.16588 0.16676 0.16736 Eigenvalues --- 0.16922 0.17029 0.17064 0.17075 0.17141 Eigenvalues --- 0.17276 0.17530 0.17544 0.17728 0.17770 Eigenvalues --- 0.17837 0.17870 0.17891 0.17946 0.17985 Eigenvalues --- 0.18190 0.18213 0.18239 0.18281 0.18334 Eigenvalues --- 0.18346 0.18372 0.18375 0.18428 0.18479 Eigenvalues --- 0.18542 0.18776 0.18969 0.18973 0.19241 Eigenvalues --- 0.19352 0.19648 0.19843 0.20031 0.20187 Eigenvalues --- 0.20244 0.20294 0.20523 0.20689 0.20758 Eigenvalues --- 0.20807 0.20901 0.21034 0.21073 0.21092 Eigenvalues --- 0.21240 0.21401 0.21494 0.21545 0.21561 Eigenvalues --- 0.21699 0.21801 0.21844 0.21854 0.21980 Eigenvalues --- 0.22171 0.22209 0.22244 0.22248 0.22426 Eigenvalues --- 0.22888 0.23207 0.23268 0.23524 0.23670 Eigenvalues --- 0.23702 0.23739 0.23857 0.24005 0.24174 Eigenvalues --- 0.24606 0.24850 0.24916 0.25604 0.25732 Eigenvalues --- 0.25780 0.26058 0.26163 0.26339 0.26380 Eigenvalues --- 0.26412 0.26478 0.26529 0.26641 0.26679 Eigenvalues --- 0.26694 0.26768 0.26968 0.27011 0.27053 Eigenvalues --- 0.27198 0.27284 0.27498 0.27625 0.27828 Eigenvalues --- 0.27895 0.27904 0.28002 0.28035 0.28081 Eigenvalues --- 0.28190 0.28336 0.28364 0.28463 0.28506 Eigenvalues --- 0.28578 0.28730 0.28742 0.28745 0.28793 Eigenvalues --- 0.29562 0.29681 0.29785 0.29831 0.29845 Eigenvalues --- 0.30217 0.30233 0.30257 0.30523 0.30547 Eigenvalues --- 0.30709 0.31278 0.31636 0.31750 0.32000 Eigenvalues --- 0.32190 0.32207 0.32223 0.32586 0.32622 Eigenvalues --- 0.32832 0.32983 0.33090 0.33165 0.33235 Eigenvalues --- 0.33800 0.33942 0.33981 0.34019 0.34057 Eigenvalues --- 0.34603 0.34646 0.34648 0.34932 0.35089 Eigenvalues --- 0.35299 0.35439 0.35506 0.35577 0.35685 Eigenvalues --- 0.35859 0.36105 0.36112 0.36116 0.36164 Eigenvalues --- 0.36179 0.36180 0.36193 0.36308 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36426 0.36449 Eigenvalues --- 0.36453 0.36577 0.36583 0.36608 0.36609 Eigenvalues --- 0.36708 0.36864 0.36999 0.37013 0.37741 Eigenvalues --- 0.37771 0.37782 0.37877 0.38295 0.38499 Eigenvalues --- 0.38548 0.38603 0.38626 0.38685 0.38826 Eigenvalues --- 0.38907 0.39107 0.39144 0.39454 0.39521 Eigenvalues --- 0.39591 0.39695 0.39728 0.39971 0.40164 Eigenvalues --- 0.40264 0.40340 0.40780 0.40830 0.40883 Eigenvalues --- 0.40983 0.41011 0.41074 0.41145 0.41153 Eigenvalues --- 0.41303 0.41314 0.41322 0.41591 0.41746 Eigenvalues --- 0.41774 0.41787 0.41925 0.41962 0.42715 Eigenvalues --- 0.42977 0.43009 0.43150 0.43198 0.43291 Eigenvalues --- 0.43325 0.43460 0.43545 0.45052 0.45968 Eigenvalues --- 0.48295 0.48307 0.48370 0.48400 0.49480 Eigenvalues --- 0.49680 0.49687 0.49762 0.49777 0.49789 Eigenvectors required to have negative eigenvalues: R206 R207 R209 D390 D260 1 -0.48447 -0.46989 0.41978 0.26279 -0.25997 D394 D256 A398 R208 R205 1 0.25409 -0.24557 -0.12511 -0.10365 0.10261 RFO step: Lambda0=1.721942714D-05 Lambda=-1.01937669D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236795 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75071 0.00003 0.00000 -0.00009 -0.00009 2.75062 R2 2.67465 0.00001 0.00000 0.00010 0.00010 2.67474 R3 2.69944 -0.00001 0.00000 -0.00007 -0.00007 2.69937 R4 2.67678 -0.00002 0.00000 0.00004 0.00004 2.67682 R5 2.71371 0.00001 0.00000 0.00016 0.00016 2.71387 R6 2.71488 0.00001 0.00000 0.00001 0.00001 2.71489 R7 2.69893 0.00000 0.00000 0.00017 0.00017 2.69910 R8 2.71005 0.00001 0.00000 0.00009 0.00009 2.71014 R9 2.67611 0.00000 0.00000 -0.00001 -0.00001 2.67611 R10 2.70105 0.00001 0.00000 0.00012 0.00012 2.70117 R11 2.67958 0.00000 0.00000 -0.00003 -0.00003 2.67955 R12 2.69883 0.00000 0.00000 0.00001 0.00001 2.69884 R13 2.71443 0.00002 0.00000 -0.00008 -0.00008 2.71435 R14 2.67962 0.00000 0.00000 0.00000 0.00000 2.67962 R15 2.71229 0.00000 0.00000 0.00001 0.00001 2.71230 R16 2.67987 -0.00001 0.00000 -0.00004 -0.00004 2.67984 R17 2.71257 0.00002 0.00000 -0.00007 -0.00008 2.71249 R18 2.70602 0.00000 0.00000 -0.00006 -0.00006 2.70596 R19 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R20 2.70641 0.00000 0.00000 -0.00011 -0.00011 2.70630 R21 2.70640 0.00000 0.00000 -0.00008 -0.00008 2.70631 R22 2.68601 0.00003 0.00000 0.00001 0.00001 2.68602 R23 2.68061 -0.00001 0.00000 -0.00005 -0.00005 2.68056 R24 2.74878 0.00003 0.00000 -0.00015 -0.00015 2.74863 R25 2.67818 -0.00001 0.00000 0.00014 0.00014 2.67832 R26 2.69812 0.00001 0.00000 0.00011 0.00011 2.69823 R27 2.67661 0.00001 0.00000 0.00005 0.00005 2.67666 R28 2.71525 0.00006 0.00000 -0.00002 -0.00002 2.71523 R29 2.71564 0.00001 0.00000 0.00000 0.00000 2.71564 R30 2.70100 0.00000 0.00000 0.00000 0.00000 2.70101 R31 2.71321 0.00001 0.00000 -0.00019 -0.00019 2.71302 R32 2.67550 0.00004 0.00000 0.00010 0.00010 2.67559 R33 2.69456 0.00002 0.00000 -0.00018 -0.00018 2.69438 R34 2.69187 0.00002 0.00000 0.00032 0.00031 2.69219 R35 2.71067 0.00004 0.00000 0.00013 0.00013 2.71080 R36 2.69117 -0.00002 0.00000 0.00024 0.00024 2.69140 R37 2.67450 0.00002 0.00000 0.00017 0.00017 2.67467 R38 2.70989 0.00002 0.00000 -0.00005 -0.00005 2.70984 R39 2.70903 0.00002 0.00000 0.00011 0.00011 2.70914 R40 2.70361 0.00001 0.00000 0.00002 0.00002 2.70363 R41 2.68398 0.00003 0.00000 -0.00005 -0.00005 2.68393 R42 2.70360 0.00001 0.00000 0.00003 0.00002 2.70362 R43 2.70602 0.00000 0.00000 -0.00002 -0.00002 2.70600 R44 2.71257 0.00003 0.00000 -0.00007 -0.00008 2.71249 R45 2.67988 -0.00001 0.00000 -0.00006 -0.00006 2.67982 R46 2.68062 -0.00001 0.00000 -0.00006 -0.00006 2.68056 R47 2.71420 0.00003 0.00000 -0.00005 -0.00005 2.71415 R48 2.70071 0.00000 0.00000 -0.00009 -0.00009 2.70062 R49 2.74681 0.00000 0.00000 -0.00005 -0.00005 2.74676 R50 2.67797 0.00000 0.00000 -0.00004 -0.00004 2.67793 R51 2.70122 0.00000 0.00000 0.00005 0.00005 2.70126 R52 2.68010 0.00000 0.00000 0.00002 0.00002 2.68012 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Maximum Force 0.001256 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.040757 0.001800 NO RMS Displacement 0.002367 0.001200 NO Predicted change in Energy=-4.270738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.176650 3.265846 1.180189 2 6 0 -4.943053 1.907211 2.822436 3 6 0 -6.167864 2.486893 2.409749 4 6 0 -3.691930 -0.135905 3.387857 5 6 0 -4.937418 0.574446 3.357360 6 6 0 -2.458818 -2.137858 2.701901 7 6 0 -3.692428 -1.513501 3.059724 8 6 0 -1.237516 -3.354164 0.952369 9 6 0 -2.460535 -3.075708 1.613970 10 6 0 0.000040 -3.272472 -1.175036 11 6 0 -1.237953 -3.457579 -0.479291 12 6 0 -6.168977 2.127343 -2.750354 13 6 0 -4.956037 3.309182 -0.961595 14 6 0 -6.175719 3.066385 -1.639605 15 6 0 -3.711540 3.222409 1.160813 16 6 0 -4.958522 3.401536 0.472270 17 6 0 -2.462230 1.914201 2.803201 18 6 0 -3.700839 2.451256 2.348196 19 6 0 -1.234129 -0.125331 3.391292 20 6 0 -2.457918 0.583882 3.339865 21 6 0 -0.000030 -2.137083 2.686431 22 6 0 -1.234637 -1.522016 3.066345 23 6 0 1.237503 -3.354252 0.952426 24 6 0 -0.000024 -3.067445 1.613303 25 6 0 2.462842 -3.279394 -1.172165 26 6 0 1.238006 -3.457584 -0.479237 27 6 0 -6.163451 -1.970723 -2.872700 28 6 0 -4.939033 0.096270 -3.405938 29 6 0 -6.162331 -0.621335 -3.412956 30 6 0 -3.700704 2.101423 -2.677767 31 6 0 -4.941220 1.493972 -3.066910 32 6 0 -2.479273 3.378926 -0.965259 33 6 0 -3.703466 3.039517 -1.612345 34 6 0 -1.273197 3.328381 1.198440 35 6 0 -2.481191 3.465308 0.482464 36 6 0 0.000046 1.921889 2.798351 37 6 0 -1.240537 2.480824 2.339697 38 6 0 1.234165 -0.125498 3.391375 39 6 0 0.000021 0.599618 3.310170 40 6 0 2.458796 -2.138152 2.702119 41 6 0 1.234616 -1.522156 3.066430 42 6 0 3.696810 -3.328369 0.943367 43 6 0 2.460505 -3.075938 1.614100 44 6 0 -6.163572 -3.378651 0.968100 45 6 0 -4.942729 -3.262225 -1.164279 46 6 0 -6.165396 -3.479156 -0.481723 47 6 0 -3.696923 -1.937059 -2.824182 48 6 0 -4.942038 -2.493100 -2.379293 49 6 0 -2.461299 0.097518 -3.398971 50 6 0 -3.696329 -0.617392 -3.338751 51 6 0 -1.241400 2.091869 -2.655022 52 6 0 -2.465091 1.488367 -3.043811 53 6 0 -1.246660 3.048781 -1.591014 54 6 0 1.273209 3.327014 1.197950 55 6 0 2.462505 1.913599 2.802898 56 6 0 1.240821 2.479856 2.339026 57 6 0 3.692043 -0.136320 3.388049 58 6 0 2.458080 0.583485 3.340014 59 6 0 4.937789 -2.132385 2.703988 60 6 0 3.692445 -1.513946 3.060007 61 6 0 4.939761 -3.065877 1.610475 62 6 0 -6.158973 -0.137147 3.467109 63 6 0 -4.937785 -2.131880 2.703702 64 6 0 -6.159378 -1.549144 3.122563 65 6 0 -3.696830 -3.328117 0.943216 66 6 0 -4.939778 -3.065454 1.610256 67 6 0 -2.462762 -3.279425 -1.172274 68 6 0 -3.698084 -3.428913 -0.469399 69 6 0 -1.237467 -1.956775 -2.838011 70 6 0 -2.462869 -2.506742 -2.382961 71 6 0 0.000032 0.100524 -3.380055 72 6 0 -1.237435 -0.617199 -3.351444 73 6 0 1.241294 2.092133 -2.654926 74 6 0 0.000004 1.470751 -3.009813 75 6 0 2.479027 3.380176 -0.965747 76 6 0 1.246455 3.049491 -1.591225 77 6 0 3.711450 3.222062 1.160474 78 6 0 2.481111 3.465185 0.482290 79 6 0 4.943195 1.906649 2.821938 80 6 0 3.700927 2.450630 2.347716 81 6 0 4.937551 0.574029 3.357188 82 6 0 1.237602 -1.956689 -2.837914 83 6 0 0.000064 -2.506916 -2.372636 84 6 0 2.461312 0.097745 -3.398698 85 6 0 1.237541 -0.617098 -3.351283 86 6 0 3.700505 2.101961 -2.677883 87 6 0 2.465002 1.488669 -3.043673 88 6 0 4.955847 3.309926 -0.961918 89 6 0 3.703201 3.040474 -1.612761 90 6 0 4.958434 3.401637 0.472012 91 6 0 3.697014 -1.936771 -2.823880 92 6 0 2.462996 -2.506586 -2.382795 93 6 0 4.938995 0.096685 -3.405622 94 6 0 3.696359 -0.617069 -3.338395 95 6 0 4.941062 1.494466 -3.066951 96 6 0 4.942800 -3.262109 -1.164097 97 6 0 3.698125 -3.428946 -0.469274 98 6 0 4.942144 -2.492749 -2.378961 99 6 0 6.176588 3.265684 1.179822 100 6 0 6.167947 2.486361 2.409218 101 6 0 6.159106 -0.137568 3.467012 102 6 0 6.159404 -1.549681 3.122815 103 6 0 6.163556 -3.379052 0.968310 104 6 0 6.165444 -3.479171 -0.481556 105 6 0 6.163542 -1.970235 -2.872258 106 6 0 6.162346 -0.620841 -3.412574 107 6 0 6.168772 2.128019 -2.750693 108 6 0 6.175493 3.067189 -1.639984 109 6 0 -7.355804 -2.243616 2.762425 110 1 0 -8.303240 -1.962256 3.211588 111 6 0 -7.353998 0.644565 3.470591 112 1 0 -8.300973 0.185537 3.737778 113 6 0 -7.357876 -3.131262 1.713527 114 1 0 -8.306905 -3.525813 1.363685 115 6 0 -7.361764 -3.336545 -1.251150 116 1 0 -8.310770 -3.674917 -0.846899 117 6 0 -7.360455 -2.602298 -2.412686 118 1 0 -8.308767 -2.382090 -2.893148 119 6 0 -7.357420 0.151658 -3.537142 120 1 0 -8.303874 -0.339383 -3.740713 121 6 0 -7.359452 1.487366 -3.210713 122 1 0 -8.308830 2.012512 -3.166226 123 6 0 -7.373914 3.398653 -0.934725 124 1 0 -8.323326 3.422333 -1.460664 125 6 0 -7.374818 3.493893 0.436652 126 1 0 -8.324495 3.592640 0.953443 127 6 0 -7.358800 1.920736 2.958553 128 1 0 -8.308930 2.431256 2.835748 129 6 0 7.374691 3.494038 0.436331 130 1 0 8.324395 3.592654 0.953097 131 6 0 7.357333 0.152206 -3.536988 132 1 0 8.303830 -0.338787 -3.740476 133 6 0 7.358908 1.920183 2.957839 134 1 0 8.309063 2.430594 2.834774 135 6 0 7.360551 -2.601751 -2.412247 136 1 0 8.308890 -2.381332 -2.892559 137 6 0 7.354138 0.644070 3.470100 138 1 0 8.301155 0.185033 3.737118 139 6 0 7.361836 -3.336267 -1.250865 140 1 0 8.310852 -3.674604 -0.846608 141 6 0 7.355775 -2.244287 2.762786 142 1 0 8.303203 -1.963056 3.212049 143 6 0 7.357829 -3.131894 1.713845 144 1 0 8.306834 -3.526559 1.364065 145 6 0 7.373708 3.399263 -0.935087 146 1 0 8.323088 3.423107 -1.461076 147 6 0 7.359247 1.488043 -3.210969 148 1 0 8.308581 2.013287 -3.166695 149 6 0 -0.000250 3.375897 -0.983230 150 6 0 -0.000173 3.715417 0.542886 151 1 0 0.002043 5.126811 0.623352 152 1 0 0.000755 4.683787 -0.336986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265710 0.0115265 0.0114397 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28153.3974139176 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.50D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003092 -0.000001 -0.000008 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -4967.22585406 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008661 -0.000044469 0.000022155 2 6 0.000045082 -0.000007887 -0.000000410 3 6 -0.000006336 0.000021498 -0.000021048 4 6 0.000006098 -0.000007189 0.000026924 5 6 -0.000005454 -0.000006805 0.000033278 6 6 0.000014621 0.000011550 0.000026896 7 6 -0.000016985 0.000020688 0.000003147 8 6 0.000010477 0.000030348 0.000010255 9 6 -0.000004539 0.000003539 0.000003523 10 6 -0.000001313 0.000021682 -0.000012092 11 6 0.000005309 0.000008072 -0.000005683 12 6 0.000002444 -0.000045555 -0.000045022 13 6 0.000022659 -0.000039925 0.000002154 14 6 -0.000013805 0.000014755 0.000012938 15 6 0.000018612 0.000021407 -0.000010679 16 6 0.000008414 0.000000442 -0.000000750 17 6 0.000059650 -0.000000559 0.000041268 18 6 -0.000042099 -0.000040453 0.000010065 19 6 0.000033046 -0.000006254 0.000034954 20 6 -0.000017267 0.000016015 -0.000013687 21 6 -0.000000172 -0.000004525 0.000024855 22 6 -0.000002179 0.000022264 -0.000005887 23 6 -0.000006614 0.000028759 0.000012993 24 6 -0.000000812 0.000020607 0.000013175 25 6 -0.000000057 0.000031096 -0.000019469 26 6 -0.000000037 0.000009180 -0.000005906 27 6 0.000003953 0.000007536 -0.000032688 28 6 -0.000007433 0.000011386 -0.000017521 29 6 0.000019320 -0.000003945 0.000004954 30 6 -0.000048576 -0.000004162 -0.000062645 31 6 0.000034418 -0.000022831 -0.000008737 32 6 -0.000115469 -0.000250399 -0.000030447 33 6 -0.000042992 -0.000011944 -0.000042523 34 6 0.000439145 -0.000063691 -0.000363300 35 6 -0.000172422 0.000179971 0.000052832 36 6 -0.000009354 -0.000097275 -0.000021327 37 6 0.000096982 -0.000037761 0.000079977 38 6 -0.000029196 -0.000009345 0.000034810 39 6 -0.000001162 0.000030704 0.000038477 40 6 -0.000010590 0.000005821 0.000023250 41 6 0.000003676 0.000024818 -0.000008148 42 6 -0.000001881 0.000026675 0.000012674 43 6 0.000004808 0.000010669 0.000003637 44 6 0.000001688 0.000033864 0.000006375 45 6 0.000002504 0.000021945 -0.000018975 46 6 0.000003137 0.000002717 -0.000008908 47 6 -0.000015995 0.000005308 -0.000022485 48 6 0.000011973 0.000011961 -0.000008670 49 6 -0.000021204 -0.000012946 -0.000055038 50 6 0.000001325 0.000006249 -0.000006969 51 6 -0.000027826 0.000037580 -0.000031282 52 6 0.000064105 -0.000001366 0.000035243 53 6 0.000406634 -0.000025195 -0.000005122 54 6 -0.000315217 -0.000085604 -0.000149354 55 6 -0.000038995 -0.000026490 0.000030569 56 6 -0.000027143 0.000092792 0.000108561 57 6 -0.000005424 -0.000010491 0.000026903 58 6 0.000019286 0.000008271 -0.000000132 59 6 -0.000010617 0.000006502 0.000019370 60 6 0.000010715 0.000023191 0.000007410 61 6 0.000001813 0.000017187 0.000007682 62 6 0.000016932 -0.000002270 0.000037294 63 6 0.000014900 0.000007194 0.000016958 64 6 -0.000000966 0.000014409 -0.000002392 65 6 -0.000002052 0.000028624 0.000011328 66 6 0.000000882 0.000018097 0.000006349 67 6 -0.000001228 0.000037023 -0.000026750 68 6 -0.000005027 0.000011037 -0.000002732 69 6 -0.000000297 0.000001273 -0.000014554 70 6 0.000012057 -0.000000932 -0.000002676 71 6 -0.000006287 0.000035653 -0.000001302 72 6 0.000029441 -0.000002736 -0.000011719 73 6 0.000049310 0.000015070 -0.000011483 74 6 0.000005807 -0.000072927 -0.000009093 75 6 0.000090003 -0.000172008 -0.000155399 76 6 -0.000287889 -0.000059448 -0.000078742 77 6 -0.000031907 0.000025309 -0.000009274 78 6 0.000156669 0.000072448 0.000066038 79 6 -0.000032127 -0.000006736 -0.000000166 80 6 0.000024742 -0.000042787 0.000025929 81 6 0.000003516 -0.000008722 0.000027680 82 6 0.000000257 0.000005909 -0.000015194 83 6 0.000000639 0.000017713 -0.000014826 84 6 0.000019008 -0.000005284 -0.000041996 85 6 -0.000015352 -0.000003546 -0.000011251 86 6 0.000020471 0.000016100 -0.000040521 87 6 -0.000041351 -0.000015126 0.000030365 88 6 -0.000008024 -0.000041922 -0.000009469 89 6 0.000004195 -0.000024975 -0.000050324 90 6 0.000000621 -0.000006878 -0.000001852 91 6 0.000007051 0.000005573 -0.000015323 92 6 -0.000005194 0.000004309 -0.000011660 93 6 0.000007467 0.000010943 -0.000019324 94 6 -0.000005359 0.000006570 -0.000014318 95 6 -0.000025198 -0.000018700 -0.000008397 96 6 -0.000000899 0.000024039 -0.000016648 97 6 0.000002459 0.000012853 -0.000003513 98 6 -0.000007092 0.000012932 -0.000008741 99 6 0.000013248 -0.000032092 0.000015980 100 6 0.000007707 0.000010539 -0.000001590 101 6 -0.000006249 -0.000005569 0.000028310 102 6 -0.000000325 0.000016635 0.000002702 103 6 -0.000001161 0.000028998 0.000007497 104 6 -0.000000508 0.000009668 -0.000012484 105 6 -0.000002890 0.000005469 -0.000023319 106 6 -0.000008962 -0.000005203 -0.000006623 107 6 0.000001077 -0.000025855 -0.000031825 108 6 0.000011725 -0.000004142 0.000002448 109 6 -0.000004641 0.000018802 0.000019254 110 1 0.000000319 0.000014901 0.000015334 111 6 -0.000011957 0.000007180 0.000006664 112 1 0.000000763 0.000003310 0.000019312 113 6 -0.000005377 0.000019531 0.000001153 114 1 -0.000000221 0.000022317 0.000000884 115 6 -0.000008869 0.000024461 -0.000016233 116 1 -0.000000024 0.000017679 -0.000010753 117 6 -0.000004772 -0.000003102 -0.000011018 118 1 -0.000000152 0.000011900 -0.000017349 119 6 -0.000015592 -0.000007809 -0.000037005 120 1 0.000002046 -0.000002443 -0.000024546 121 6 -0.000019391 -0.000008076 0.000009314 122 1 0.000001398 -0.000014599 -0.000014329 123 6 -0.000016075 -0.000025369 -0.000016889 124 1 0.000000401 -0.000021698 -0.000001000 125 6 -0.000011872 -0.000012271 0.000008639 126 1 0.000000668 -0.000014341 0.000011065 127 6 -0.000011247 -0.000010819 0.000027481 128 1 0.000000859 -0.000011135 0.000017598 129 6 0.000004498 -0.000021009 0.000016068 130 1 -0.000000585 -0.000014879 0.000010445 131 6 0.000007675 -0.000004041 -0.000020605 132 1 -0.000002091 -0.000002004 -0.000024188 133 6 0.000002057 -0.000005809 0.000019185 134 1 -0.000000191 -0.000010396 0.000017724 135 6 0.000000767 -0.000000547 -0.000016438 136 1 0.000000010 0.000011869 -0.000017695 137 6 0.000007412 0.000006662 0.000017255 138 1 -0.000000760 0.000003172 0.000019788 139 6 0.000004631 0.000020604 -0.000013334 140 1 -0.000000087 0.000017809 -0.000010508 141 6 0.000001071 0.000016006 0.000017170 142 1 -0.000000779 0.000014006 0.000016138 143 6 0.000003140 0.000024325 0.000002311 144 1 -0.000000072 0.000022305 0.000002070 145 6 0.000006436 -0.000017457 -0.000014825 146 1 -0.000000640 -0.000021244 -0.000003197 147 6 0.000007289 -0.000014500 -0.000002951 148 1 -0.000001674 -0.000013582 -0.000015536 149 6 -0.000091247 -0.000900419 0.001232029 150 6 -0.000270338 0.001638731 0.000833305 151 1 0.000059055 -0.000350459 -0.000053446 152 1 0.000040252 -0.000284072 -0.001328138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638731 RMS 0.000139819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636402 RMS 0.000041017 Search for a saddle point. Step number 8 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09579 0.00892 0.01101 0.01112 0.01121 Eigenvalues --- 0.01157 0.01166 0.01340 0.01371 0.01404 Eigenvalues --- 0.01444 0.01445 0.01447 0.01449 0.01459 Eigenvalues --- 0.01483 0.01498 0.01515 0.01525 0.01532 Eigenvalues --- 0.01552 0.01562 0.01571 0.01575 0.01599 Eigenvalues --- 0.01607 0.01649 0.01669 0.01689 0.01708 Eigenvalues --- 0.01721 0.01734 0.01746 0.01751 0.01753 Eigenvalues --- 0.01787 0.01797 0.01805 0.01818 0.01828 Eigenvalues --- 0.01834 0.01845 0.01847 0.01852 0.01858 Eigenvalues --- 0.01870 0.01875 0.01878 0.01879 0.01885 Eigenvalues --- 0.01886 0.01893 0.01915 0.01921 0.01935 Eigenvalues --- 0.01945 0.01948 0.01964 0.01971 0.01974 Eigenvalues --- 0.01982 0.01991 0.02003 0.02006 0.02023 Eigenvalues --- 0.02032 0.02062 0.02075 0.02102 0.02110 Eigenvalues --- 0.02116 0.02117 0.02118 0.02124 0.02126 Eigenvalues --- 0.02136 0.02140 0.02148 0.02149 0.02149 Eigenvalues --- 0.02153 0.02180 0.02193 0.02195 0.02205 Eigenvalues --- 0.02207 0.02209 0.02228 0.02235 0.02242 Eigenvalues --- 0.02245 0.02251 0.02261 0.02272 0.02304 Eigenvalues --- 0.02306 0.02313 0.02319 0.02327 0.02333 Eigenvalues --- 0.02358 0.02364 0.02370 0.02374 0.02389 Eigenvalues --- 0.02402 0.02407 0.02414 0.02424 0.02430 Eigenvalues --- 0.02435 0.02467 0.02537 0.02544 0.02551 Eigenvalues --- 0.02574 0.02623 0.02631 0.02665 0.02673 Eigenvalues --- 0.02702 0.02723 0.02725 0.02790 0.02870 Eigenvalues --- 0.02872 0.02880 0.02882 0.02982 0.03012 Eigenvalues --- 0.03092 0.03184 0.03221 0.03325 0.03557 Eigenvalues --- 0.03622 0.03772 0.04050 0.04540 0.04863 Eigenvalues --- 0.05082 0.05207 0.06409 0.08829 0.08868 Eigenvalues --- 0.09196 0.10218 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11540 0.11545 0.11610 0.11617 Eigenvalues --- 0.11748 0.11766 0.11777 0.12121 0.12158 Eigenvalues --- 0.12168 0.12180 0.12192 0.12202 0.12265 Eigenvalues --- 0.12266 0.12275 0.12284 0.12940 0.12961 Eigenvalues --- 0.13101 0.13127 0.13265 0.13297 0.13308 Eigenvalues --- 0.13356 0.13396 0.13508 0.13565 0.13842 Eigenvalues --- 0.13893 0.13918 0.13944 0.13960 0.13964 Eigenvalues --- 0.14026 0.14164 0.14295 0.14346 0.14454 Eigenvalues --- 0.14798 0.14938 0.14958 0.15006 0.15031 Eigenvalues --- 0.15059 0.15091 0.15175 0.15371 0.15478 Eigenvalues --- 0.15508 0.15804 0.15839 0.15851 0.15888 Eigenvalues --- 0.16088 0.16096 0.16140 0.16215 0.16233 Eigenvalues --- 0.16308 0.16557 0.16581 0.16676 0.16736 Eigenvalues --- 0.16922 0.17025 0.17054 0.17075 0.17139 Eigenvalues --- 0.17264 0.17529 0.17543 0.17729 0.17771 Eigenvalues --- 0.17838 0.17871 0.17889 0.17946 0.17985 Eigenvalues --- 0.18190 0.18213 0.18241 0.18280 0.18334 Eigenvalues --- 0.18345 0.18372 0.18374 0.18428 0.18479 Eigenvalues --- 0.18521 0.18776 0.18954 0.18973 0.19219 Eigenvalues --- 0.19352 0.19649 0.19844 0.20036 0.20188 Eigenvalues --- 0.20247 0.20294 0.20521 0.20689 0.20759 Eigenvalues --- 0.20807 0.20902 0.21035 0.21074 0.21093 Eigenvalues --- 0.21242 0.21402 0.21494 0.21545 0.21562 Eigenvalues --- 0.21699 0.21797 0.21845 0.21854 0.21981 Eigenvalues --- 0.22168 0.22208 0.22245 0.22247 0.22431 Eigenvalues --- 0.22889 0.23208 0.23257 0.23522 0.23672 Eigenvalues --- 0.23702 0.23739 0.23857 0.24006 0.24175 Eigenvalues --- 0.24589 0.24846 0.24915 0.25605 0.25728 Eigenvalues --- 0.25780 0.26051 0.26162 0.26336 0.26375 Eigenvalues --- 0.26413 0.26471 0.26531 0.26642 0.26682 Eigenvalues --- 0.26695 0.26768 0.26968 0.27011 0.27053 Eigenvalues --- 0.27198 0.27284 0.27496 0.27617 0.27828 Eigenvalues --- 0.27890 0.27904 0.28002 0.28036 0.28082 Eigenvalues --- 0.28190 0.28336 0.28365 0.28463 0.28506 Eigenvalues --- 0.28577 0.28730 0.28743 0.28746 0.28793 Eigenvalues --- 0.29562 0.29682 0.29751 0.29832 0.29839 Eigenvalues --- 0.30217 0.30234 0.30258 0.30523 0.30547 Eigenvalues --- 0.30709 0.31276 0.31614 0.31751 0.32003 Eigenvalues --- 0.32191 0.32206 0.32223 0.32586 0.32623 Eigenvalues --- 0.32827 0.32983 0.33090 0.33165 0.33236 Eigenvalues --- 0.33800 0.33943 0.33978 0.34020 0.34057 Eigenvalues --- 0.34603 0.34646 0.34648 0.34933 0.35090 Eigenvalues --- 0.35300 0.35440 0.35506 0.35577 0.35660 Eigenvalues --- 0.35854 0.36105 0.36112 0.36116 0.36164 Eigenvalues --- 0.36179 0.36180 0.36193 0.36305 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36426 0.36449 Eigenvalues --- 0.36453 0.36576 0.36583 0.36607 0.36608 Eigenvalues --- 0.36708 0.36865 0.37000 0.37014 0.37727 Eigenvalues --- 0.37766 0.37783 0.37876 0.38286 0.38500 Eigenvalues --- 0.38548 0.38604 0.38627 0.38685 0.38826 Eigenvalues --- 0.38907 0.39107 0.39144 0.39454 0.39521 Eigenvalues --- 0.39592 0.39695 0.39724 0.39971 0.40164 Eigenvalues --- 0.40264 0.40341 0.40780 0.40830 0.40883 Eigenvalues --- 0.40982 0.41011 0.41074 0.41146 0.41153 Eigenvalues --- 0.41303 0.41314 0.41322 0.41591 0.41746 Eigenvalues --- 0.41774 0.41787 0.41925 0.41962 0.42715 Eigenvalues --- 0.42977 0.43009 0.43150 0.43199 0.43292 Eigenvalues --- 0.43325 0.43460 0.43545 0.45052 0.45968 Eigenvalues --- 0.48295 0.48307 0.48370 0.48400 0.49480 Eigenvalues --- 0.49680 0.49687 0.49762 0.49777 0.49789 Eigenvectors required to have negative eigenvalues: R207 R206 R209 D394 D390 1 -0.49174 -0.47103 0.42044 0.25152 0.24418 D260 D256 A398 R205 R208 1 -0.23950 -0.23802 -0.14417 0.10488 -0.09581 RFO step: Lambda0=6.259387099D-06 Lambda=-2.31500494D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070875 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75062 0.00002 0.00000 0.00008 0.00008 2.75069 R2 2.67474 0.00000 0.00000 -0.00002 -0.00002 2.67472 R3 2.69937 -0.00002 0.00000 -0.00009 -0.00009 2.69928 R4 2.67682 -0.00004 0.00000 -0.00011 -0.00011 2.67670 R5 2.71387 -0.00003 0.00000 -0.00008 -0.00008 2.71379 R6 2.71489 0.00001 0.00000 0.00008 0.00008 2.71497 R7 2.69910 -0.00001 0.00000 -0.00004 -0.00004 2.69906 R8 2.71014 0.00000 0.00000 0.00002 0.00002 2.71016 R9 2.67611 -0.00001 0.00000 -0.00002 -0.00002 2.67609 R10 2.70117 0.00000 0.00000 -0.00001 0.00000 2.70117 R11 2.67955 0.00000 0.00000 0.00000 0.00000 2.67955 R12 2.69884 -0.00002 0.00000 -0.00006 -0.00006 2.69878 R13 2.71435 0.00001 0.00000 0.00002 0.00002 2.71436 R14 2.67962 0.00002 0.00000 0.00006 0.00006 2.67967 R15 2.71230 0.00001 0.00000 0.00006 0.00006 2.71236 R16 2.67984 -0.00002 0.00000 -0.00007 -0.00007 2.67977 R17 2.71249 0.00002 0.00000 -0.00001 -0.00002 2.71248 R18 2.70596 0.00000 0.00000 -0.00001 -0.00001 2.70595 R19 2.70042 0.00000 0.00000 -0.00001 -0.00001 2.70041 R20 2.70630 -0.00001 0.00000 -0.00005 -0.00005 2.70625 R21 2.70631 -0.00001 0.00000 -0.00008 -0.00008 2.70624 R22 2.68602 0.00002 0.00000 0.00000 0.00000 2.68602 R23 2.68056 -0.00002 0.00000 -0.00007 -0.00007 2.68049 R24 2.74863 0.00001 0.00000 0.00007 0.00007 2.74870 R25 2.67832 -0.00004 0.00000 -0.00009 -0.00009 2.67822 R26 2.69823 -0.00002 0.00000 -0.00006 -0.00006 2.69817 R27 2.67666 -0.00001 0.00000 -0.00007 -0.00007 2.67660 R28 2.71523 0.00003 0.00000 -0.00005 -0.00005 2.71518 R29 2.71564 0.00002 0.00000 0.00000 0.00000 2.71564 R30 2.70101 -0.00002 0.00000 -0.00009 -0.00009 2.70091 R31 2.71302 0.00000 0.00000 0.00000 0.00000 2.71302 R32 2.67559 0.00000 0.00000 -0.00002 -0.00002 2.67558 R33 2.69438 0.00005 0.00000 0.00008 0.00008 2.69446 R34 2.69219 -0.00005 0.00000 -0.00017 -0.00017 2.69202 R35 2.71080 -0.00001 0.00000 0.00006 0.00006 2.71086 R36 2.69140 -0.00001 0.00000 -0.00004 -0.00004 2.69136 R37 2.67467 -0.00001 0.00000 -0.00002 -0.00002 2.67465 R38 2.70984 0.00002 0.00000 0.00004 0.00004 2.70988 R39 2.70914 0.00005 0.00000 0.00017 0.00017 2.70931 R40 2.70363 0.00000 0.00000 0.00000 0.00000 2.70362 R41 2.68393 0.00001 0.00000 -0.00002 -0.00002 2.68391 R42 2.70362 0.00001 0.00000 0.00000 0.00000 2.70362 R43 2.70600 -0.00001 0.00000 -0.00005 -0.00005 2.70594 R44 2.71249 0.00001 0.00000 -0.00001 -0.00001 2.71248 R45 2.67982 -0.00001 0.00000 -0.00005 -0.00005 2.67977 R46 2.68056 -0.00002 0.00000 -0.00006 -0.00006 2.68051 R47 2.71415 0.00001 0.00000 -0.00001 -0.00001 2.71414 R48 2.70062 -0.00001 0.00000 -0.00001 -0.00001 2.70061 R49 2.74676 0.00000 0.00000 0.00007 0.00007 2.74683 R50 2.67793 -0.00001 0.00000 -0.00003 -0.00003 2.67790 R51 2.70126 -0.00001 0.00000 -0.00003 -0.00003 2.70123 R52 2.68012 0.00000 0.00000 0.00001 0.00001 2.68013 R53 2.71787 -0.00003 0.00000 -0.00007 -0.00007 2.71779 R54 2.71104 -0.00001 0.00000 -0.00002 -0.00002 2.71103 R55 2.69985 -0.00002 0.00000 -0.00005 -0.00005 2.69980 R56 2.71181 0.00001 0.00000 0.00006 0.00006 2.71187 R57 2.68258 0.00001 0.00000 -0.00015 -0.00015 2.68243 R58 2.69680 -0.00006 0.00000 -0.00018 -0.00018 2.69661 R59 2.69415 0.00000 0.00000 -0.00012 -0.00012 2.69403 R60 2.74067 0.00025 0.00000 0.00013 0.00013 2.74080 R61 2.68574 -0.00012 0.00000 -0.00055 -0.00055 2.68519 R62 2.66620 -0.00009 0.00000 -0.00040 -0.00040 2.66580 R63 2.68706 -0.00012 0.00000 -0.00031 -0.00031 2.68675 R64 2.80300 0.00026 0.00000 -0.00013 -0.00013 2.80287 R65 2.71346 0.00010 0.00000 0.00014 0.00014 2.71361 R66 2.67939 0.00001 0.00000 0.00007 0.00007 2.67946 R67 2.71347 0.00011 0.00000 0.00009 0.00009 2.71356 R68 2.70930 0.00004 0.00000 0.00001 0.00001 2.70931 R69 2.70979 0.00003 0.00000 0.00009 0.00009 2.70988 R70 2.67466 0.00000 0.00000 0.00002 0.00002 2.67467 R71 2.67968 0.00001 0.00000 0.00000 0.00000 2.67968 R72 2.71439 0.00001 0.00000 -0.00005 -0.00005 2.71434 R73 2.69881 -0.00001 0.00000 -0.00001 -0.00001 2.69880 R74 2.70043 0.00000 0.00000 0.00000 0.00000 2.70042 R75 2.71152 -0.00001 0.00000 -0.00004 -0.00004 2.71148 R76 2.67626 0.00001 0.00000 -0.00002 -0.00002 2.67625 R77 2.74634 0.00001 0.00000 0.00006 0.00006 2.74641 R78 2.67790 0.00000 0.00000 0.00001 0.00001 2.67791 R79 2.70120 -0.00001 0.00000 -0.00004 -0.00004 2.70116 R80 2.67772 -0.00001 0.00000 -0.00002 -0.00002 2.67770 R81 2.71741 0.00000 0.00000 0.00001 0.00001 2.71741 R82 2.71212 -0.00001 0.00000 -0.00001 -0.00001 2.71212 R83 2.70148 -0.00001 0.00000 -0.00004 -0.00004 2.70145 R84 2.71057 0.00001 0.00000 0.00003 0.00003 2.71060 R85 2.67668 -0.00001 0.00000 0.00000 0.00000 2.67668 R86 2.70046 -0.00002 0.00000 -0.00010 -0.00010 2.70036 R87 2.69909 0.00000 0.00000 0.00004 0.00004 2.69912 R88 2.71267 0.00001 0.00000 0.00013 0.00013 2.71280 R89 2.67976 -0.00002 0.00000 -0.00013 -0.00013 2.67963 R90 2.68101 0.00000 0.00000 0.00014 0.00015 2.68115 R91 2.70424 -0.00004 0.00000 0.00028 0.00028 2.70452 R92 2.70749 0.00005 0.00000 0.00010 0.00010 2.70759 R93 2.69241 0.00016 0.00000 0.00072 0.00072 2.69313 R94 2.68632 -0.00006 0.00000 0.00040 0.00041 2.68673 R95 2.66598 -0.00006 0.00000 -0.00008 -0.00009 2.66589 R96 2.80385 0.00006 0.00000 -0.00141 -0.00141 2.80244 R97 2.69134 -0.00001 0.00000 -0.00001 -0.00001 2.69133 R98 2.71076 -0.00001 0.00000 0.00005 0.00005 2.71082 R99 2.69197 -0.00002 0.00000 0.00011 0.00011 2.69207 R100 2.70111 0.00001 0.00000 0.00007 0.00007 2.70118 R101 2.67613 -0.00001 0.00000 -0.00004 -0.00004 2.67608 R102 2.71018 0.00000 0.00000 -0.00002 -0.00002 2.71016 R103 2.71233 0.00001 0.00000 0.00002 0.00002 2.71235 R104 2.71699 -0.00001 0.00000 -0.00002 -0.00002 2.71697 R105 2.67735 -0.00001 0.00000 -0.00001 -0.00001 2.67734 R106 2.67790 0.00000 0.00000 0.00001 0.00001 2.67791 R107 2.74658 -0.00001 0.00000 0.00004 0.00004 2.74662 R108 2.69852 -0.00002 0.00000 -0.00004 -0.00004 2.69848 R109 2.67736 -0.00001 0.00000 -0.00002 -0.00002 2.67734 R110 2.71700 -0.00001 0.00000 -0.00004 -0.00004 2.71696 R111 2.70133 -0.00001 0.00000 -0.00004 -0.00004 2.70129 R112 2.71151 -0.00001 0.00000 -0.00002 -0.00002 2.71149 R113 2.67624 0.00001 0.00000 0.00001 0.00001 2.67625 R114 2.70066 -0.00001 0.00000 -0.00007 -0.00007 2.70059 R115 2.71411 0.00002 0.00000 0.00005 0.00005 2.71416 R116 2.67991 0.00000 0.00000 -0.00003 -0.00003 2.67988 R117 2.71100 0.00001 0.00000 0.00002 0.00002 2.71103 R118 2.70614 0.00000 0.00000 -0.00005 -0.00005 2.70609 R119 2.70387 0.00003 0.00000 0.00004 0.00004 2.70392 R120 2.68221 0.00000 0.00000 0.00011 0.00011 2.68233 R121 2.70385 0.00003 0.00000 0.00004 0.00004 2.70389 R122 2.70756 0.00004 0.00000 0.00000 0.00000 2.70756 R123 2.70437 -0.00006 0.00000 0.00017 0.00018 2.70454 R124 2.68099 0.00001 0.00000 0.00014 0.00014 2.68113 R125 2.68568 -0.00007 0.00000 -0.00033 -0.00033 2.68535 R126 2.74111 0.00020 0.00000 -0.00039 -0.00040 2.74071 R127 2.69419 0.00001 0.00000 -0.00008 -0.00008 2.69411 R128 2.69276 0.00009 0.00000 0.00018 0.00019 2.69295 R129 2.69429 0.00004 0.00000 0.00017 0.00017 2.69446 R130 2.67566 -0.00001 0.00000 -0.00009 -0.00009 2.67557 R131 2.71305 0.00000 0.00000 -0.00006 -0.00006 2.71300 R132 2.71492 0.00001 0.00000 0.00003 0.00003 2.71495 R133 2.71385 -0.00003 0.00000 -0.00003 -0.00004 2.71381 R134 2.67676 -0.00003 0.00000 -0.00004 -0.00004 2.67673 R135 2.67957 0.00000 0.00000 -0.00002 -0.00002 2.67955 R136 2.70616 0.00000 0.00000 -0.00008 -0.00008 2.70608 R137 2.71098 0.00001 0.00000 0.00005 0.00005 2.71104 R138 2.67989 0.00001 0.00000 -0.00001 -0.00001 2.67988 R139 2.67973 -0.00001 0.00000 -0.00008 -0.00008 2.67965 R140 2.71274 -0.00001 0.00000 0.00000 0.00000 2.71275 R141 2.69903 0.00001 0.00000 0.00011 0.00011 2.69914 R142 2.69668 -0.00002 0.00000 0.00001 0.00001 2.69669 R143 2.68268 -0.00001 0.00000 -0.00029 -0.00029 2.68239 R144 2.71188 0.00001 0.00000 -0.00004 -0.00004 2.71184 R145 2.71577 0.00001 0.00000 -0.00015 -0.00015 2.71562 R146 2.71527 0.00003 0.00000 -0.00007 -0.00008 2.71520 R147 2.67664 0.00000 0.00000 -0.00002 -0.00002 2.67662 R148 2.67473 0.00000 0.00000 -0.00001 -0.00001 2.67472 R149 2.70042 -0.00001 0.00000 -0.00003 -0.00003 2.70039 R150 2.67671 -0.00002 0.00000 -0.00004 -0.00004 2.67667 R151 2.71056 0.00001 0.00000 0.00002 0.00002 2.71059 R152 2.71102 -0.00001 0.00000 0.00000 0.00000 2.71102 R153 2.71785 -0.00003 0.00000 -0.00004 -0.00004 2.71781 R154 2.68014 0.00000 0.00000 -0.00002 -0.00002 2.68012 R155 2.67827 -0.00003 0.00000 -0.00003 -0.00003 2.67824 R156 2.71216 -0.00001 0.00000 -0.00004 -0.00004 2.71211 R157 2.71740 0.00000 0.00000 0.00002 0.00002 2.71742 R158 2.67771 0.00000 0.00000 0.00000 0.00000 2.67771 R159 2.67793 -0.00001 0.00000 -0.00002 -0.00002 2.67791 R160 2.75073 0.00000 0.00000 -0.00009 -0.00009 2.75064 R161 2.69932 -0.00001 0.00000 0.00000 0.00000 2.69932 R162 2.69902 -0.00001 0.00000 0.00005 0.00005 2.69908 R163 2.74663 -0.00002 0.00000 -0.00004 -0.00004 2.74659 R164 2.69845 -0.00001 0.00000 0.00005 0.00005 2.69850 R165 2.70132 -0.00001 0.00000 0.00000 0.00000 2.70132 R166 2.74638 0.00000 0.00000 0.00000 0.00000 2.74638 R167 2.70118 0.00000 0.00000 0.00000 0.00000 2.70118 R168 2.70146 -0.00001 0.00000 0.00000 0.00000 2.70146 R169 2.74681 -0.00001 0.00000 -0.00002 -0.00002 2.74679 R170 2.70122 0.00000 0.00000 0.00002 0.00002 2.70124 R171 2.69978 -0.00001 0.00000 0.00006 0.00006 2.69984 R172 2.74873 -0.00001 0.00000 -0.00009 -0.00009 2.74864 R173 2.69818 -0.00001 0.00000 0.00004 0.00004 2.69822 R174 2.70097 -0.00001 0.00000 -0.00001 -0.00001 2.70096 R175 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R176 2.59664 -0.00001 0.00000 0.00003 0.00003 2.59667 R177 2.05177 0.00000 0.00000 0.00000 0.00000 2.05178 R178 2.59851 0.00000 0.00000 0.00001 0.00001 2.59852 R179 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 R180 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 R181 2.59677 0.00000 0.00000 0.00005 0.00005 2.59682 R182 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R183 2.05132 0.00000 0.00000 0.00001 0.00001 2.05133 R184 2.59841 0.00001 0.00000 0.00003 0.00003 2.59844 R185 2.05196 0.00000 0.00000 0.00000 0.00000 2.05197 R186 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R187 2.59777 -0.00001 0.00000 0.00002 0.00002 2.59779 R188 2.05164 0.00000 0.00000 0.00000 0.00000 2.05165 R189 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R190 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 R191 2.59779 -0.00002 0.00000 -0.00002 -0.00002 2.59777 R192 2.05132 0.00000 0.00000 0.00001 0.00001 2.05133 R193 2.59846 -0.00001 0.00000 -0.00005 -0.00005 2.59841 R194 2.05143 0.00000 0.00000 0.00000 0.00000 2.05142 R195 2.59856 -0.00001 0.00000 -0.00006 -0.00006 2.59850 R196 2.05158 0.00000 0.00000 0.00000 0.00000 2.05157 R197 2.59679 0.00000 0.00000 0.00001 0.00001 2.59680 R198 2.05177 0.00000 0.00000 0.00000 0.00000 2.05178 R199 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 R200 2.05151 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0.00014 -0.00176 D742 -2.97900 0.00000 0.00000 0.00001 0.00001 -2.97898 D743 2.97768 0.00000 0.00000 0.00004 0.00004 2.97773 D744 0.00059 0.00000 0.00000 -0.00008 -0.00008 0.00050 D745 -0.00377 0.00001 0.00000 0.00003 0.00003 -0.00374 D746 2.97679 0.00001 0.00000 0.00004 0.00004 2.97684 D747 -2.98077 0.00000 0.00000 0.00001 0.00001 -2.98076 D748 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D749 0.23872 -0.00004 0.00000 -0.00238 -0.00238 0.23633 D750 2.60378 0.00002 0.00000 -0.00089 -0.00089 2.60289 D751 -1.72159 0.00002 0.00000 -0.00071 -0.00072 -1.72231 D752 -2.60515 0.00000 0.00000 0.00202 0.00202 -2.60312 D753 -0.24008 0.00006 0.00000 0.00352 0.00351 -0.23657 D754 1.71774 0.00006 0.00000 0.00369 0.00369 1.72142 D755 1.88250 -0.00013 0.00000 -0.00452 -0.00454 1.87796 D756 -1.88045 0.00013 0.00000 0.00025 0.00024 -1.88021 D757 3.14056 0.00001 0.00000 0.00154 0.00153 -3.14110 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011495 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-8.457102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.176512 3.266508 1.176276 2 6 0 -4.943197 1.910306 2.820637 3 6 0 -6.167911 2.489409 2.407059 4 6 0 -3.692068 -0.131923 3.389060 5 6 0 -4.937574 0.578368 3.357506 6 6 0 -2.458839 -2.134285 2.704844 7 6 0 -3.692494 -1.509806 3.062181 8 6 0 -1.237516 -3.352051 0.956391 9 6 0 -2.460527 -3.073078 1.617714 10 6 0 -0.000010 -3.273030 -1.171119 11 6 0 -1.237965 -3.457251 -0.475131 12 6 0 -6.168963 2.123844 -2.753227 13 6 0 -4.955898 3.307058 -0.965493 14 6 0 -6.175589 3.063889 -1.643279 15 6 0 -3.711369 3.222695 1.156964 16 6 0 -4.958351 3.401128 0.468235 17 6 0 -2.462475 1.917402 2.801950 18 6 0 -3.700882 2.453618 2.345684 19 6 0 -1.234211 -0.121142 3.392681 20 6 0 -2.458078 0.587869 3.340637 21 6 0 -0.000024 -2.133318 2.689315 22 6 0 -1.234668 -1.518113 3.068878 23 6 0 1.237464 -3.352069 0.956406 24 6 0 -0.000026 -3.064615 1.617010 25 6 0 2.462726 -3.279998 -1.168296 26 6 0 1.237931 -3.457248 -0.475119 27 6 0 -6.163420 -1.974055 -2.870758 28 6 0 -4.939066 0.092229 -3.406887 29 6 0 -6.162348 -0.625417 -3.412980 30 6 0 -3.700693 2.098024 -2.680830 31 6 0 -4.941272 1.490263 -3.069396 32 6 0 -2.479125 3.376640 -0.969513 33 6 0 -3.703387 3.036779 -1.616097 34 6 0 -1.273134 3.327211 1.193972 35 6 0 -2.480969 3.464415 0.478196 36 6 0 0.000007 1.925365 2.797263 37 6 0 -1.240767 2.483433 2.337830 38 6 0 1.234188 -0.121163 3.392703 39 6 0 -0.000006 0.603836 3.311101 40 6 0 2.458787 -2.134335 2.704879 41 6 0 1.234622 -1.518133 3.068891 42 6 0 3.696752 -3.326266 0.947245 43 6 0 2.460472 -3.073103 1.617742 44 6 0 -6.163547 -3.376934 0.972088 45 6 0 -4.942679 -3.262977 -1.160417 46 6 0 -6.165345 -3.479170 -0.477646 47 6 0 -3.696889 -1.940104 -2.822184 48 6 0 -4.941999 -2.495592 -2.376536 49 6 0 -2.461289 0.093662 -3.399945 50 6 0 -3.696306 -0.621232 -3.338786 51 6 0 -1.241395 2.089268 -2.658716 52 6 0 -2.465088 1.485068 -3.046692 53 6 0 -1.246779 3.047423 -1.595625 54 6 0 1.273147 3.327011 1.193906 55 6 0 2.462513 1.917309 2.801921 56 6 0 1.240804 2.483278 2.337785 57 6 0 3.692069 -0.132000 3.389101 58 6 0 2.458087 0.587816 3.340647 59 6 0 4.937787 -2.128642 2.706677 60 6 0 3.692461 -1.509885 3.062243 61 6 0 4.939720 -3.063120 1.614021 62 6 0 -6.159131 -0.133108 3.467952 63 6 0 -4.937839 -2.128521 2.706585 64 6 0 -6.159463 -1.545495 3.124914 65 6 0 -3.696796 -3.326215 0.947204 66 6 0 -4.939776 -3.063013 1.613947 67 6 0 -2.462747 -3.280017 -1.168324 68 6 0 -3.698042 -3.428675 -0.465295 69 6 0 -1.237499 -1.959703 -2.835951 70 6 0 -2.462863 -2.509109 -2.380176 71 6 0 -0.000011 0.096833 -3.381041 72 6 0 -1.237464 -0.620920 -3.351482 73 6 0 1.241336 2.089299 -2.658782 74 6 0 -0.000022 1.467747 -3.013122 75 6 0 2.479108 3.376752 -0.969553 76 6 0 1.246690 3.047424 -1.595648 77 6 0 3.711433 3.222597 1.156885 78 6 0 2.481025 3.464292 0.478123 79 6 0 4.943237 1.910177 2.820517 80 6 0 3.700938 2.453504 2.345587 81 6 0 4.937589 0.578268 3.357483 82 6 0 1.237489 -1.959693 -2.835932 83 6 0 -0.000004 -2.509214 -2.369827 84 6 0 2.461269 0.093704 -3.399866 85 6 0 1.237442 -0.620893 -3.351438 86 6 0 3.700684 2.098109 -2.680860 87 6 0 2.465042 1.485092 -3.046659 88 6 0 4.955898 3.307173 -0.965590 89 6 0 3.703394 3.036901 -1.616190 90 6 0 4.958390 3.401089 0.468157 91 6 0 3.696897 -1.940041 -2.822102 92 6 0 2.462854 -2.509065 -2.380115 93 6 0 4.939051 0.092292 -3.406846 94 6 0 3.696304 -0.621177 -3.338698 95 6 0 4.941244 1.490359 -3.069452 96 6 0 4.942665 -3.262955 -1.160350 97 6 0 3.698019 -3.428678 -0.465255 98 6 0 4.942000 -2.495516 -2.376438 99 6 0 6.176567 3.266384 1.176157 100 6 0 6.167970 2.489222 2.406867 101 6 0 6.159130 -0.133233 3.467932 102 6 0 6.159422 -1.545632 3.125002 103 6 0 6.163496 -3.377038 0.972170 104 6 0 6.165323 -3.479151 -0.477558 105 6 0 6.163429 -1.973934 -2.870613 106 6 0 6.162338 -0.625336 -3.412879 107 6 0 6.168941 2.123964 -2.753321 108 6 0 6.175586 3.063999 -1.643407 109 6 0 -7.355842 -2.240300 2.765353 110 1 0 -8.303312 -1.958510 3.214175 111 6 0 -7.354148 0.648581 3.470329 112 1 0 -8.301136 0.189919 3.738102 113 6 0 -7.357855 -3.128917 1.717258 114 1 0 -8.306871 -3.523775 1.367731 115 6 0 -7.361667 -3.337690 -1.247316 116 1 0 -8.310673 -3.675579 -0.842659 117 6 0 -7.360367 -2.605107 -2.409933 118 1 0 -8.308684 -2.385649 -2.890728 119 6 0 -7.357435 0.147408 -3.537908 120 1 0 -8.303900 -0.343862 -3.740902 121 6 0 -7.359454 1.483479 -3.212904 122 1 0 -8.308838 2.008654 -3.168862 123 6 0 -7.373716 3.396977 -0.938771 124 1 0 -8.323122 3.420195 -1.464744 125 6 0 -7.374610 3.493843 0.432504 126 1 0 -8.324274 3.593250 0.949192 127 6 0 -7.358901 1.924035 2.956489 128 1 0 -8.309013 2.434410 2.832942 129 6 0 7.374665 3.493814 0.432375 130 1 0 8.324328 3.593261 0.949058 131 6 0 7.357433 0.147503 -3.537912 132 1 0 8.303882 -0.343771 -3.740965 133 6 0 7.358975 1.923825 2.956273 134 1 0 8.309100 2.434154 2.832641 135 6 0 7.360392 -2.604948 -2.409755 136 1 0 8.308717 -2.385424 -2.890500 137 6 0 7.354189 0.648416 3.470193 138 1 0 8.301168 0.189726 3.737950 139 6 0 7.361674 -3.337585 -1.247181 140 1 0 8.310676 -3.675451 -0.842496 141 6 0 7.355788 -2.240524 2.765512 142 1 0 8.303242 -1.958840 3.214437 143 6 0 7.357796 -3.129119 1.717410 144 1 0 8.306793 -3.524090 1.367955 145 6 0 7.373741 3.397081 -0.938896 146 1 0 8.323120 3.420421 -1.464911 147 6 0 7.359445 1.483586 -3.213026 148 1 0 8.308807 2.008811 -3.169120 149 6 0 0.000015 3.376179 -0.988623 150 6 0 0.000152 3.714386 0.539167 151 1 0 0.000788 5.132919 0.613588 152 1 0 0.001002 4.680197 -0.339803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265706 0.0115255 0.0114407 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28153.2664233944 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.49D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000598 0.000002 0.000003 Ang= 0.07 deg. 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) = -4967.22588726 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001142 0.000008406 0.000013103 2 6 -0.000010196 -0.000003941 0.000028395 3 6 0.000000111 -0.000029408 0.000016879 4 6 -0.000001940 0.000003892 0.000018033 5 6 0.000004436 -0.000005381 0.000011162 6 6 -0.000005024 0.000011530 0.000006456 7 6 0.000005612 0.000018717 0.000015142 8 6 -0.000002829 0.000019956 -0.000005054 9 6 -0.000001737 0.000023186 0.000011002 10 6 0.000000695 0.000011156 -0.000016586 11 6 -0.000003022 0.000023429 -0.000001868 12 6 -0.000007348 -0.000000166 -0.000004506 13 6 -0.000011476 -0.000018651 0.000013106 14 6 0.000003002 -0.000033584 -0.000002111 15 6 0.000016951 0.000006713 0.000022351 16 6 -0.000008138 -0.000012914 -0.000002210 17 6 -0.000031928 0.000010764 0.000027515 18 6 0.000025495 -0.000038175 0.000017356 19 6 -0.000010086 0.000020130 0.000024009 20 6 0.000000774 -0.000012490 0.000023032 21 6 0.000000340 0.000019790 0.000008422 22 6 0.000000785 0.000009793 0.000012599 23 6 -0.000000240 0.000020585 -0.000003870 24 6 0.000000917 0.000014824 0.000007712 25 6 -0.000000289 0.000008751 -0.000017133 26 6 0.000000258 0.000022331 -0.000002935 27 6 0.000001431 -0.000003898 -0.000015189 28 6 0.000003705 -0.000005593 -0.000023824 29 6 -0.000010876 0.000013092 -0.000024960 30 6 0.000020666 0.000004889 -0.000001535 31 6 -0.000002269 -0.000010075 -0.000017960 32 6 0.000009860 0.000059235 0.000041543 33 6 0.000043942 -0.000040755 -0.000018776 34 6 -0.000165420 0.000066666 0.000236975 35 6 0.000030900 -0.000083758 0.000027454 36 6 0.000005642 0.000026653 0.000058717 37 6 -0.000011353 -0.000093435 -0.000113677 38 6 0.000006873 0.000019806 0.000024524 39 6 0.000000222 -0.000020952 0.000000987 40 6 0.000001774 0.000015809 0.000009658 41 6 -0.000001405 0.000011547 0.000012107 42 6 -0.000000257 0.000017545 0.000001353 43 6 0.000001973 0.000019055 0.000007027 44 6 -0.000001717 0.000014609 -0.000000542 45 6 -0.000001200 0.000010498 -0.000015493 46 6 -0.000001732 0.000025780 -0.000006965 47 6 0.000007430 -0.000010023 -0.000014298 48 6 -0.000002409 0.000017017 -0.000013576 49 6 0.000005848 -0.000011369 -0.000003593 50 6 -0.000001699 0.000015507 -0.000020205 51 6 -0.000011285 -0.000036596 -0.000054621 52 6 -0.000042122 0.000005379 -0.000041128 53 6 -0.000152269 0.000028275 0.000016577 54 6 0.000034344 0.000090526 0.000157516 55 6 0.000015529 0.000007038 0.000029824 56 6 0.000004044 -0.000105644 -0.000076079 57 6 0.000002889 0.000003001 0.000020957 58 6 -0.000000666 -0.000011662 0.000013846 59 6 0.000000059 0.000014384 0.000015128 60 6 -0.000001587 0.000017100 0.000012659 61 6 -0.000000966 0.000020090 0.000003725 62 6 -0.000008245 -0.000002963 0.000018621 63 6 -0.000002652 0.000014653 0.000013989 64 6 -0.000000622 0.000020778 0.000016671 65 6 0.000002137 0.000015856 0.000000856 66 6 0.000000050 0.000019959 0.000003351 67 6 -0.000000120 0.000003679 -0.000014181 68 6 0.000002839 0.000024300 -0.000004031 69 6 -0.000000957 -0.000011510 -0.000026651 70 6 -0.000008491 0.000027608 -0.000016517 71 6 0.000003238 -0.000031955 -0.000028338 72 6 -0.000016472 0.000016879 -0.000015289 73 6 0.000009204 -0.000019989 -0.000053582 74 6 0.000000811 0.000002891 0.000015969 75 6 -0.000002001 0.000016979 0.000023565 76 6 0.000072911 0.000013063 0.000010695 77 6 -0.000009631 0.000006035 0.000022000 78 6 0.000001119 -0.000049826 0.000011858 79 6 0.000000596 -0.000001061 0.000025012 80 6 -0.000011337 -0.000031868 0.000008917 81 6 -0.000004067 -0.000007296 0.000012878 82 6 -0.000000265 -0.000008712 -0.000024320 83 6 0.000000295 0.000020296 -0.000010779 84 6 -0.000003752 -0.000018396 -0.000012795 85 6 0.000008670 0.000014059 -0.000016867 86 6 -0.000001208 -0.000011415 -0.000006477 87 6 0.000021212 0.000003278 -0.000027266 88 6 0.000000590 -0.000022223 0.000008149 89 6 -0.000020307 -0.000022099 -0.000012622 90 6 0.000004130 -0.000014761 0.000001154 91 6 -0.000001633 -0.000008241 -0.000018457 92 6 0.000004810 0.000021887 -0.000013454 93 6 -0.000002196 -0.000004201 -0.000021317 94 6 0.000003374 0.000013728 -0.000017064 95 6 -0.000004257 -0.000007815 -0.000021275 96 6 -0.000000931 0.000011526 -0.000014185 97 6 0.000000194 0.000022807 -0.000004428 98 6 -0.000000717 0.000017132 -0.000014724 99 6 -0.000001692 0.000000766 0.000020457 100 6 -0.000000281 -0.000018732 0.000009914 101 6 0.000002266 0.000000281 0.000022813 102 6 0.000000019 0.000016930 0.000011649 103 6 0.000000080 0.000019816 0.000000237 104 6 0.000001063 0.000021109 -0.000008143 105 6 -0.000001544 -0.000003809 -0.000020976 106 6 0.000003042 0.000009660 -0.000018145 107 6 0.000004726 -0.000013770 -0.000010626 108 6 -0.000002298 -0.000018439 0.000001782 109 6 0.000002364 0.000010318 0.000012758 110 1 -0.000000060 0.000015854 0.000013765 111 6 0.000007416 0.000006311 0.000026234 112 1 0.000000613 0.000000063 0.000020562 113 6 0.000002381 0.000023052 0.000007841 114 1 -0.000000337 0.000022625 -0.000000788 115 6 0.000000317 0.000011255 -0.000006162 116 1 -0.000000125 0.000018083 -0.000010859 117 6 0.000003914 0.000017247 -0.000018198 118 1 0.000000226 0.000010331 -0.000018413 119 6 0.000002974 -0.000007778 -0.000009635 120 1 0.000000846 0.000000552 -0.000022741 121 6 0.000010789 -0.000024005 -0.000018716 122 1 -0.000000764 -0.000015053 -0.000014468 123 6 0.000006236 -0.000013090 -0.000004652 124 1 -0.000000366 -0.000020613 -0.000001710 125 6 0.000006928 -0.000029320 0.000003008 126 1 -0.000000564 -0.000016970 0.000014087 127 6 0.000005196 0.000005674 0.000013462 128 1 0.000000819 -0.000012401 0.000017314 129 6 -0.000000364 -0.000022945 0.000002703 130 1 0.000000441 -0.000016971 0.000013002 131 6 0.000003607 -0.000011491 -0.000016640 132 1 -0.000000920 0.000001042 -0.000023098 133 6 0.000000974 0.000003604 0.000017984 134 1 -0.000000797 -0.000011723 0.000017644 135 6 -0.000000980 0.000014598 -0.000016008 136 1 -0.000000070 0.000009879 -0.000018568 137 6 -0.000003567 0.000006538 0.000018607 138 1 -0.000000615 0.000000090 0.000020378 139 6 0.000001746 0.000014252 -0.000008588 140 1 0.000000148 0.000018062 -0.000010968 141 6 0.000000170 0.000012946 0.000014038 142 1 -0.000000157 0.000014951 0.000015193 143 6 -0.000000152 0.000020614 0.000005690 144 1 0.000000156 0.000022102 0.000000546 145 6 -0.000000806 -0.000020661 -0.000004402 146 1 -0.000000116 -0.000020640 -0.000003439 147 6 -0.000003499 -0.000018065 -0.000011828 148 1 0.000000387 -0.000013583 -0.000015347 149 6 0.000013054 -0.000864431 -0.000162729 150 6 0.000060984 0.000504752 -0.000362326 151 1 0.000021084 -0.000229933 0.000118782 152 1 0.000066903 0.000349022 0.000150497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864431 RMS 0.000060684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000336521 RMS 0.000016872 Search for a saddle point. Step number 9 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10796 0.01098 0.01112 0.01120 0.01139 Eigenvalues --- 0.01162 0.01174 0.01360 0.01395 0.01424 Eigenvalues --- 0.01444 0.01445 0.01447 0.01449 0.01467 Eigenvalues --- 0.01479 0.01499 0.01514 0.01523 0.01532 Eigenvalues --- 0.01561 0.01571 0.01575 0.01578 0.01599 Eigenvalues --- 0.01636 0.01650 0.01676 0.01703 0.01709 Eigenvalues --- 0.01725 0.01734 0.01746 0.01752 0.01788 Eigenvalues --- 0.01794 0.01801 0.01817 0.01820 0.01831 Eigenvalues --- 0.01845 0.01847 0.01851 0.01858 0.01865 Eigenvalues --- 0.01877 0.01878 0.01879 0.01883 0.01886 Eigenvalues --- 0.01893 0.01894 0.01916 0.01929 0.01937 Eigenvalues --- 0.01945 0.01964 0.01970 0.01975 0.01981 Eigenvalues --- 0.01989 0.01991 0.02002 0.02022 0.02031 Eigenvalues --- 0.02059 0.02072 0.02075 0.02103 0.02113 Eigenvalues --- 0.02117 0.02118 0.02122 0.02124 0.02131 Eigenvalues --- 0.02139 0.02140 0.02148 0.02149 0.02151 Eigenvalues --- 0.02155 0.02182 0.02194 0.02195 0.02205 Eigenvalues --- 0.02207 0.02209 0.02228 0.02237 0.02242 Eigenvalues --- 0.02247 0.02256 0.02262 0.02274 0.02303 Eigenvalues --- 0.02307 0.02312 0.02319 0.02327 0.02348 Eigenvalues --- 0.02360 0.02366 0.02374 0.02375 0.02390 Eigenvalues --- 0.02403 0.02407 0.02415 0.02424 0.02435 Eigenvalues --- 0.02440 0.02467 0.02538 0.02544 0.02551 Eigenvalues --- 0.02574 0.02623 0.02632 0.02672 0.02673 Eigenvalues --- 0.02702 0.02723 0.02725 0.02796 0.02870 Eigenvalues --- 0.02874 0.02882 0.02883 0.02983 0.03014 Eigenvalues --- 0.03092 0.03179 0.03220 0.03325 0.03557 Eigenvalues --- 0.03622 0.03752 0.04051 0.04629 0.04807 Eigenvalues --- 0.05078 0.05191 0.06394 0.08558 0.08830 Eigenvalues --- 0.08868 0.10222 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11540 0.11545 0.11610 0.11617 Eigenvalues --- 0.11736 0.11766 0.11776 0.12121 0.12158 Eigenvalues --- 0.12168 0.12180 0.12192 0.12202 0.12265 Eigenvalues --- 0.12266 0.12275 0.12284 0.12940 0.12962 Eigenvalues --- 0.13102 0.13128 0.13265 0.13285 0.13308 Eigenvalues --- 0.13356 0.13396 0.13508 0.13565 0.13842 Eigenvalues --- 0.13872 0.13912 0.13944 0.13956 0.13961 Eigenvalues --- 0.14027 0.14143 0.14295 0.14348 0.14453 Eigenvalues --- 0.14726 0.14938 0.14958 0.14981 0.15031 Eigenvalues --- 0.15059 0.15091 0.15175 0.15370 0.15479 Eigenvalues --- 0.15508 0.15513 0.15824 0.15850 0.15887 Eigenvalues --- 0.16088 0.16096 0.16141 0.16206 0.16226 Eigenvalues --- 0.16308 0.16555 0.16573 0.16676 0.16737 Eigenvalues --- 0.16922 0.17004 0.17047 0.17075 0.17137 Eigenvalues --- 0.17253 0.17529 0.17544 0.17729 0.17771 Eigenvalues --- 0.17838 0.17871 0.17884 0.17946 0.17986 Eigenvalues --- 0.18185 0.18213 0.18239 0.18280 0.18331 Eigenvalues --- 0.18342 0.18369 0.18373 0.18429 0.18476 Eigenvalues --- 0.18482 0.18777 0.18917 0.18974 0.19177 Eigenvalues --- 0.19350 0.19649 0.19844 0.20039 0.20191 Eigenvalues --- 0.20261 0.20295 0.20519 0.20690 0.20762 Eigenvalues --- 0.20807 0.20904 0.21035 0.21074 0.21095 Eigenvalues --- 0.21244 0.21403 0.21492 0.21546 0.21566 Eigenvalues --- 0.21700 0.21788 0.21846 0.21854 0.21982 Eigenvalues --- 0.22165 0.22208 0.22243 0.22247 0.22435 Eigenvalues --- 0.22889 0.23206 0.23243 0.23513 0.23673 Eigenvalues --- 0.23703 0.23739 0.23857 0.24007 0.24175 Eigenvalues --- 0.24556 0.24841 0.24915 0.25606 0.25723 Eigenvalues --- 0.25790 0.26038 0.26157 0.26324 0.26365 Eigenvalues --- 0.26413 0.26467 0.26532 0.26642 0.26683 Eigenvalues --- 0.26697 0.26771 0.26968 0.27011 0.27053 Eigenvalues --- 0.27199 0.27285 0.27494 0.27610 0.27828 Eigenvalues --- 0.27879 0.27904 0.28002 0.28036 0.28082 Eigenvalues --- 0.28191 0.28338 0.28365 0.28464 0.28506 Eigenvalues --- 0.28573 0.28732 0.28743 0.28746 0.28794 Eigenvalues --- 0.29560 0.29653 0.29682 0.29830 0.29836 Eigenvalues --- 0.30216 0.30233 0.30259 0.30527 0.30547 Eigenvalues --- 0.30709 0.31268 0.31566 0.31751 0.32005 Eigenvalues --- 0.32191 0.32205 0.32223 0.32586 0.32623 Eigenvalues --- 0.32818 0.32983 0.33089 0.33166 0.33236 Eigenvalues --- 0.33797 0.33943 0.33971 0.34020 0.34057 Eigenvalues --- 0.34604 0.34646 0.34648 0.34934 0.35091 Eigenvalues --- 0.35300 0.35445 0.35506 0.35577 0.35594 Eigenvalues --- 0.35847 0.36105 0.36112 0.36116 0.36164 Eigenvalues --- 0.36179 0.36180 0.36193 0.36298 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36426 0.36449 Eigenvalues --- 0.36452 0.36573 0.36583 0.36603 0.36608 Eigenvalues --- 0.36707 0.36865 0.37001 0.37014 0.37682 Eigenvalues --- 0.37763 0.37783 0.37875 0.38269 0.38500 Eigenvalues --- 0.38547 0.38604 0.38627 0.38686 0.38826 Eigenvalues --- 0.38906 0.39105 0.39144 0.39454 0.39524 Eigenvalues --- 0.39592 0.39688 0.39714 0.39972 0.40165 Eigenvalues --- 0.40264 0.40341 0.40781 0.40830 0.40883 Eigenvalues --- 0.40981 0.41011 0.41073 0.41145 0.41153 Eigenvalues --- 0.41303 0.41314 0.41323 0.41591 0.41746 Eigenvalues --- 0.41774 0.41786 0.41925 0.41962 0.42715 Eigenvalues --- 0.42977 0.43009 0.43150 0.43198 0.43292 Eigenvalues --- 0.43325 0.43460 0.43545 0.45052 0.45967 Eigenvalues --- 0.48295 0.48307 0.48369 0.48400 0.49479 Eigenvalues --- 0.49679 0.49687 0.49762 0.49777 0.49789 Eigenvectors required to have negative eigenvalues: R207 R206 R209 D390 D260 1 -0.50274 -0.46077 0.41172 0.25314 -0.25126 D394 D256 A398 R205 D255 1 0.24992 -0.23520 -0.15712 0.11728 0.08637 RFO step: Lambda0=4.482466575D-07 Lambda=-2.97563108D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026717 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75069 -0.00001 0.00000 -0.00005 -0.00005 2.75064 R2 2.67472 0.00001 0.00000 0.00001 0.00001 2.67473 R3 2.69928 0.00001 0.00000 0.00006 0.00006 2.69934 R4 2.67670 0.00001 0.00000 0.00003 0.00003 2.67673 R5 2.71379 0.00001 0.00000 0.00003 0.00003 2.71382 R6 2.71497 0.00000 0.00000 -0.00003 -0.00003 2.71494 R7 2.69906 0.00001 0.00000 0.00003 0.00003 2.69909 R8 2.71016 0.00001 0.00000 0.00000 0.00000 2.71015 R9 2.67609 0.00000 0.00000 -0.00001 -0.00001 2.67608 R10 2.70117 0.00000 0.00000 -0.00001 -0.00001 2.70116 R11 2.67955 0.00000 0.00000 -0.00001 -0.00001 2.67954 R12 2.69878 0.00001 0.00000 0.00003 0.00003 2.69881 R13 2.71436 0.00000 0.00000 -0.00003 -0.00003 2.71434 R14 2.67967 0.00000 0.00000 -0.00001 -0.00001 2.67966 R15 2.71236 0.00000 0.00000 -0.00002 -0.00002 2.71234 R16 2.67977 0.00000 0.00000 0.00002 0.00002 2.67978 R17 2.71248 0.00000 0.00000 0.00000 0.00000 2.71248 R18 2.70595 0.00000 0.00000 0.00000 0.00000 2.70595 R19 2.70041 0.00000 0.00000 0.00001 0.00001 2.70042 R20 2.70625 0.00000 0.00000 0.00001 0.00001 2.70626 R21 2.70624 0.00000 0.00000 0.00002 0.00002 2.70626 R22 2.68602 0.00000 0.00000 0.00000 0.00000 2.68602 R23 2.68049 0.00000 0.00000 0.00002 0.00002 2.68052 R24 2.74870 -0.00001 0.00000 -0.00005 -0.00005 2.74865 R25 2.67822 0.00000 0.00000 0.00002 0.00002 2.67824 R26 2.69817 0.00001 0.00000 0.00004 0.00004 2.69821 R27 2.67660 0.00001 0.00000 0.00002 0.00002 2.67662 R28 2.71518 0.00000 0.00000 0.00003 0.00003 2.71521 R29 2.71564 0.00000 0.00000 -0.00003 -0.00003 2.71561 R30 2.70091 0.00000 0.00000 0.00005 0.00005 2.70096 R31 2.71302 0.00000 0.00000 -0.00002 -0.00002 2.71300 R32 2.67558 0.00000 0.00000 -0.00003 -0.00003 2.67555 R33 2.69446 0.00002 0.00000 0.00009 0.00009 2.69455 R34 2.69202 0.00003 0.00000 0.00008 0.00008 2.69210 R35 2.71086 0.00000 0.00000 -0.00006 -0.00006 2.71080 R36 2.69136 -0.00002 0.00000 -0.00008 -0.00008 2.69128 R37 2.67465 0.00001 0.00000 0.00000 0.00000 2.67465 R38 2.70988 0.00000 0.00000 0.00000 0.00000 2.70988 R39 2.70931 -0.00001 0.00000 -0.00005 -0.00005 2.70926 R40 2.70362 0.00000 0.00000 -0.00001 -0.00001 2.70362 R41 2.68391 0.00000 0.00000 0.00000 0.00000 2.68391 R42 2.70362 0.00000 0.00000 0.00000 0.00000 2.70362 R43 2.70594 0.00000 0.00000 0.00001 0.00001 2.70596 R44 2.71248 0.00000 0.00000 0.00000 0.00000 2.71248 R45 2.67977 0.00000 0.00000 0.00001 0.00001 2.67978 R46 2.68051 0.00000 0.00000 0.00001 0.00001 2.68052 R47 2.71414 0.00000 0.00000 0.00001 0.00001 2.71414 R48 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R49 2.74683 -0.00001 0.00000 -0.00003 -0.00003 2.74679 R50 2.67790 0.00000 0.00000 0.00002 0.00002 2.67792 R51 2.70123 0.00000 0.00000 0.00002 0.00002 2.70125 R52 2.68013 0.00000 0.00000 -0.00001 -0.00001 2.68012 R53 2.71779 0.00000 0.00000 0.00002 0.00002 2.71781 R54 2.71103 0.00000 0.00000 -0.00001 -0.00001 2.71102 R55 2.69980 0.00001 0.00000 0.00003 0.00003 2.69983 R56 2.71187 0.00000 0.00000 -0.00003 -0.00003 2.71184 R57 2.68243 0.00000 0.00000 -0.00003 -0.00003 2.68239 R58 2.69661 0.00003 0.00000 0.00009 0.00009 2.69670 R59 2.69403 0.00003 0.00000 0.00011 0.00011 2.69414 R60 2.74080 -0.00001 0.00000 -0.00008 -0.00008 2.74072 R61 2.68519 0.00007 0.00000 0.00024 0.00024 2.68543 R62 2.66580 0.00005 0.00000 0.00021 0.00021 2.66601 R63 2.68675 0.00002 0.00000 0.00010 0.00010 2.68685 R64 2.80287 -0.00018 0.00000 -0.00055 -0.00055 2.80232 R65 2.71361 -0.00003 0.00000 -0.00007 -0.00007 2.71354 R66 2.67946 0.00000 0.00000 0.00002 0.00002 2.67948 R67 2.71356 -0.00002 0.00000 0.00000 0.00000 2.71356 R68 2.70931 -0.00001 0.00000 -0.00004 -0.00004 2.70928 R69 2.70988 0.00000 0.00000 -0.00001 -0.00001 2.70987 R70 2.67467 0.00000 0.00000 -0.00002 -0.00002 2.67465 R71 2.67968 0.00000 0.00000 -0.00001 -0.00001 2.67966 R72 2.71434 0.00000 0.00000 0.00000 0.00000 2.71434 R73 2.69880 0.00000 0.00000 0.00000 0.00000 2.69881 R74 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R75 2.71148 0.00000 0.00000 0.00001 0.00001 2.71149 R76 2.67625 0.00000 0.00000 -0.00001 -0.00001 2.67624 R77 2.74641 -0.00001 0.00000 -0.00003 -0.00003 2.74638 R78 2.67791 0.00000 0.00000 0.00000 0.00000 2.67791 R79 2.70116 0.00000 0.00000 0.00002 0.00002 2.70118 R80 2.67770 0.00000 0.00000 0.00000 0.00000 2.67770 R81 2.71741 0.00000 0.00000 0.00000 0.00000 2.71741 R82 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 R83 2.70145 0.00000 0.00000 0.00002 0.00002 2.70147 R84 2.71060 0.00000 0.00000 -0.00001 -0.00001 2.71059 R85 2.67668 0.00000 0.00000 -0.00002 -0.00002 2.67666 R86 2.70036 0.00001 0.00000 0.00005 0.00005 2.70041 R87 2.69912 0.00000 0.00000 -0.00001 -0.00001 2.69911 R88 2.71280 -0.00001 0.00000 -0.00009 -0.00009 2.71272 R89 2.67963 0.00001 0.00000 0.00002 0.00002 2.67965 R90 2.68115 -0.00002 0.00000 -0.00009 -0.00009 2.68106 R91 2.70452 -0.00001 0.00000 0.00006 0.00006 2.70458 R92 2.70759 -0.00003 0.00000 -0.00007 -0.00007 2.70752 R93 2.69313 -0.00016 0.00000 -0.00056 -0.00056 2.69256 R94 2.68673 -0.00001 0.00000 0.00006 0.00006 2.68679 R95 2.66589 0.00002 0.00000 0.00007 0.00007 2.66596 R96 2.80244 -0.00005 0.00000 -0.00006 -0.00006 2.80238 R97 2.69133 -0.00001 0.00000 -0.00004 -0.00004 2.69129 R98 2.71082 0.00000 0.00000 -0.00001 -0.00001 2.71081 R99 2.69207 0.00001 0.00000 0.00000 0.00000 2.69208 R100 2.70118 0.00000 0.00000 -0.00003 -0.00003 2.70115 R101 2.67608 0.00000 0.00000 0.00000 0.00000 2.67608 R102 2.71016 0.00000 0.00000 0.00000 0.00000 2.71016 R103 2.71235 0.00000 0.00000 -0.00001 -0.00001 2.71234 R104 2.71697 0.00000 0.00000 -0.00001 -0.00001 2.71696 R105 2.67734 0.00000 0.00000 0.00000 0.00000 2.67734 R106 2.67791 0.00000 0.00000 -0.00001 -0.00001 2.67791 R107 2.74662 0.00000 0.00000 -0.00003 -0.00003 2.74659 R108 2.69848 0.00001 0.00000 0.00003 0.00003 2.69851 R109 2.67734 0.00000 0.00000 0.00001 0.00001 2.67735 R110 2.71696 0.00000 0.00000 0.00000 0.00000 2.71696 R111 2.70129 0.00000 0.00000 0.00002 0.00002 2.70131 R112 2.71149 0.00000 0.00000 0.00000 0.00000 2.71149 R113 2.67625 0.00000 0.00000 -0.00001 -0.00002 2.67624 R114 2.70059 0.00000 0.00000 0.00002 0.00002 2.70061 R115 2.71416 0.00000 0.00000 -0.00003 -0.00003 2.71414 R116 2.67988 0.00000 0.00000 0.00000 0.00000 2.67988 R117 2.71103 0.00000 0.00000 0.00001 0.00001 2.71103 R118 2.70609 0.00000 0.00000 0.00000 0.00000 2.70609 R119 2.70392 -0.00001 0.00000 -0.00006 -0.00006 2.70386 R120 2.68233 0.00000 0.00000 0.00004 0.00004 2.68237 R121 2.70389 -0.00001 0.00000 -0.00003 -0.00003 2.70386 R122 2.70756 -0.00003 0.00000 -0.00003 -0.00003 2.70752 R123 2.70454 -0.00001 0.00000 0.00003 0.00003 2.70457 R124 2.68113 -0.00002 0.00000 -0.00007 -0.00007 2.68106 R125 2.68535 0.00004 0.00000 0.00007 0.00007 2.68542 R126 2.74071 0.00002 0.00000 0.00008 0.00008 2.74079 R127 2.69411 0.00002 0.00000 0.00004 0.00004 2.69415 R128 2.69295 -0.00009 0.00000 -0.00030 -0.00030 2.69265 R129 2.69446 0.00002 0.00000 0.00007 0.00007 2.69453 R130 2.67557 0.00000 0.00000 -0.00001 -0.00001 2.67556 R131 2.71300 0.00000 0.00000 0.00001 0.00001 2.71300 R132 2.71495 0.00000 0.00000 0.00001 0.00001 2.71495 R133 2.71381 0.00001 0.00000 0.00000 0.00000 2.71382 R134 2.67673 0.00000 0.00000 0.00000 0.00000 2.67673 R135 2.67955 0.00000 0.00000 0.00000 0.00000 2.67955 R136 2.70608 0.00000 0.00000 0.00001 0.00001 2.70609 R137 2.71104 0.00000 0.00000 -0.00001 -0.00001 2.71103 R138 2.67988 0.00000 0.00000 0.00000 0.00000 2.67988 R139 2.67965 0.00000 0.00000 0.00000 0.00000 2.67965 R140 2.71275 0.00000 0.00000 -0.00002 -0.00002 2.71272 R141 2.69914 -0.00001 0.00000 -0.00004 -0.00004 2.69910 R142 2.69669 0.00001 0.00000 -0.00001 -0.00001 2.69669 R143 2.68239 0.00001 0.00000 0.00001 0.00001 2.68240 R144 2.71184 0.00000 0.00000 0.00001 0.00001 2.71185 R145 2.71562 0.00000 0.00000 0.00001 0.00001 2.71563 R146 2.71520 0.00001 0.00000 0.00001 0.00001 2.71521 R147 2.67662 0.00000 0.00000 -0.00001 -0.00001 2.67661 R148 2.67472 0.00001 0.00000 0.00000 0.00000 2.67472 R149 2.70039 0.00000 0.00000 0.00001 0.00001 2.70041 R150 2.67667 0.00000 0.00000 0.00000 0.00000 2.67666 R151 2.71059 0.00000 0.00000 0.00000 0.00000 2.71059 R152 2.71102 0.00000 0.00000 0.00000 0.00000 2.71102 R153 2.71781 0.00001 0.00000 0.00000 0.00000 2.71781 R154 2.68012 0.00000 0.00000 0.00000 0.00000 2.68011 R155 2.67824 0.00000 0.00000 0.00000 0.00000 2.67824 R156 2.71211 0.00000 0.00000 0.00001 0.00001 2.71212 R157 2.71742 0.00000 0.00000 -0.00001 -0.00001 2.71741 R158 2.67771 0.00000 0.00000 -0.00001 -0.00001 2.67770 R159 2.67791 0.00000 0.00000 0.00000 0.00000 2.67792 R160 2.75064 0.00000 0.00000 0.00002 0.00002 2.75066 R161 2.69932 0.00000 0.00000 0.00001 0.00001 2.69933 R162 2.69908 0.00000 0.00000 -0.00001 -0.00001 2.69907 R163 2.74659 0.00000 0.00000 0.00001 0.00001 2.74660 R164 2.69850 0.00000 0.00000 -0.00001 -0.00001 2.69849 R165 2.70132 0.00000 0.00000 -0.00001 -0.00001 2.70131 R166 2.74638 0.00000 0.00000 0.00001 0.00001 2.74638 R167 2.70118 0.00000 0.00000 -0.00001 -0.00001 2.70118 R168 2.70146 0.00000 0.00000 0.00000 0.00000 2.70146 R169 2.74679 0.00000 0.00000 0.00002 0.00002 2.74680 R170 2.70124 0.00000 0.00000 0.00000 0.00000 2.70124 R171 2.69984 0.00000 0.00000 -0.00002 -0.00002 2.69982 R172 2.74864 0.00000 0.00000 0.00003 0.00003 2.74867 R173 2.69822 0.00000 0.00000 -0.00001 -0.00001 2.69820 R174 2.70096 0.00000 0.00000 0.00000 0.00000 2.70095 R175 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R176 2.59667 0.00000 0.00000 -0.00002 -0.00002 2.59665 R177 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R178 2.59852 0.00000 0.00000 -0.00002 -0.00002 2.59850 R179 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 R180 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 R181 2.59682 -0.00001 0.00000 -0.00002 -0.00002 2.59680 R182 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R183 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R184 2.59844 -0.00001 0.00000 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-1.72231 0.00004 0.00000 -0.00025 -0.00025 -1.72256 D752 -2.60312 -0.00003 0.00000 0.00047 0.00047 -2.60265 D753 -0.23657 0.00000 0.00000 0.00085 0.00085 -0.23572 D754 1.72142 0.00001 0.00000 0.00091 0.00091 1.72233 D755 1.87796 -0.00003 0.00000 -0.00031 -0.00031 1.87765 D756 -1.88021 0.00006 0.00000 0.00166 0.00166 -1.87855 D757 -3.14110 0.00000 0.00000 -0.00028 -0.00028 -3.14138 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001947 0.001800 NO RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.263708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.176590 3.268153 1.172554 2 6 0 -4.943181 1.913619 2.818180 3 6 0 -6.167939 2.492305 2.404092 4 6 0 -3.692043 -0.128056 3.388714 5 6 0 -4.937539 0.582215 3.356410 6 6 0 -2.458820 -2.131308 2.707053 7 6 0 -3.692477 -1.506354 3.063615 8 6 0 -1.237502 -3.351338 0.960178 9 6 0 -2.460515 -3.071501 1.621151 10 6 0 0.000004 -3.274849 -1.167414 11 6 0 -1.237957 -3.458267 -0.471218 12 6 0 -6.168929 2.120725 -2.755435 13 6 0 -4.955944 3.306328 -0.969236 14 6 0 -6.175612 3.062219 -1.646749 15 6 0 -3.711439 3.224563 1.153299 16 6 0 -4.958427 3.402154 0.464389 17 6 0 -2.462450 1.920589 2.799282 18 6 0 -3.700912 2.456472 2.342636 19 6 0 -1.234179 -0.117293 3.392252 20 6 0 -2.458047 0.591656 3.339364 21 6 0 -0.000004 -2.130382 2.691508 22 6 0 -1.234641 -1.514689 3.070285 23 6 0 1.237499 -3.351350 0.960185 24 6 0 -0.000004 -3.063080 1.620423 25 6 0 2.462762 -3.281789 -1.164592 26 6 0 1.237963 -3.458269 -0.471211 27 6 0 -6.163434 -1.977427 -2.868328 28 6 0 -4.939027 0.088263 -3.406554 29 6 0 -6.162318 -0.629358 -3.411918 30 6 0 -3.700677 2.094891 -2.682772 31 6 0 -4.941224 1.486705 -3.070713 32 6 0 -2.479122 3.375980 -0.973245 33 6 0 -3.703412 3.035160 -1.619400 34 6 0 -1.273171 3.329596 1.190457 35 6 0 -2.481019 3.465793 0.474296 36 6 0 0.000006 1.928556 2.794508 37 6 0 -1.240776 2.486138 2.334619 38 6 0 1.234187 -0.117307 3.392256 39 6 0 0.000004 0.607570 3.309765 40 6 0 2.458814 -2.131337 2.707074 41 6 0 1.234639 -1.514699 3.070287 42 6 0 3.696799 -3.325478 0.950988 43 6 0 2.460508 -3.071525 1.621164 44 6 0 -6.163558 -3.376087 0.975939 45 6 0 -4.942704 -3.264661 -1.156691 46 6 0 -6.165369 -3.480033 -0.473660 47 6 0 -3.696901 -1.943534 -2.819811 48 6 0 -4.942021 -2.498528 -2.373600 49 6 0 -2.461263 0.089632 -3.399501 50 6 0 -3.696295 -0.625162 -3.337654 51 6 0 -1.241367 2.086028 -2.660627 52 6 0 -2.465042 1.481381 -3.047787 53 6 0 -1.246710 3.045924 -1.599070 54 6 0 1.273199 3.329535 1.190439 55 6 0 2.462482 1.920549 2.799261 56 6 0 1.240806 2.486065 2.334552 57 6 0 3.692052 -0.128095 3.388731 58 6 0 2.458065 0.591623 3.339372 59 6 0 4.937817 -2.125563 2.708873 60 6 0 3.692472 -1.506398 3.063644 61 6 0 4.939767 -3.061452 1.617431 62 6 0 -6.159092 -0.129126 3.467722 63 6 0 -4.937825 -2.125501 2.708831 64 6 0 -6.159440 -1.541919 3.126429 65 6 0 -3.696805 -3.325446 0.950967 66 6 0 -4.939776 -3.061397 1.617395 67 6 0 -2.462752 -3.281787 -1.164605 68 6 0 -3.698060 -3.429611 -0.461399 69 6 0 -1.237486 -1.963231 -2.833588 70 6 0 -2.462862 -2.512137 -2.377241 71 6 0 0.000002 0.092778 -3.380638 72 6 0 -1.237432 -0.624915 -3.350344 73 6 0 1.241353 2.086049 -2.660628 74 6 0 -0.000003 1.464125 -3.014246 75 6 0 2.479088 3.376120 -0.973301 76 6 0 1.246691 3.045964 -1.599090 77 6 0 3.711435 3.224532 1.153258 78 6 0 2.481016 3.465802 0.474288 79 6 0 4.943202 1.913554 2.818113 80 6 0 3.700923 2.456417 2.342586 81 6 0 4.937554 0.582169 3.356383 82 6 0 1.237503 -1.963226 -2.833579 83 6 0 0.000007 -2.512284 -2.366920 84 6 0 2.461266 0.089647 -3.399474 85 6 0 1.237443 -0.624908 -3.350324 86 6 0 3.700650 2.094942 -2.682785 87 6 0 2.465032 1.481402 -3.047772 88 6 0 4.955919 3.306411 -0.969283 89 6 0 3.703374 3.035249 -1.619442 90 6 0 4.958421 3.402156 0.464350 91 6 0 3.696915 -1.943508 -2.819772 92 6 0 2.462879 -2.512122 -2.377220 93 6 0 4.939023 0.088306 -3.406521 94 6 0 3.696300 -0.625133 -3.337613 95 6 0 4.941203 1.486759 -3.070729 96 6 0 4.942715 -3.264649 -1.156660 97 6 0 3.698065 -3.429618 -0.461381 98 6 0 4.942039 -2.498487 -2.373550 99 6 0 6.176588 3.268130 1.172494 100 6 0 6.167955 2.492231 2.404011 101 6 0 6.159105 -0.129180 3.467710 102 6 0 6.159433 -1.541993 3.126475 103 6 0 6.163551 -3.376146 0.975983 104 6 0 6.165376 -3.480030 -0.473623 105 6 0 6.163451 -1.977365 -2.868258 106 6 0 6.162322 -0.629300 -3.411869 107 6 0 6.168899 2.120809 -2.755495 108 6 0 6.175579 3.062319 -1.646811 109 6 0 -7.355836 -2.237175 2.767762 110 1 0 -8.303295 -1.954819 3.216253 111 6 0 -7.354123 0.652570 3.469331 112 1 0 -8.301092 0.194186 3.737647 113 6 0 -7.357865 -3.127132 1.720818 114 1 0 -8.306881 -3.522456 1.371818 115 6 0 -7.361708 -3.339333 -1.243468 116 1 0 -8.310713 -3.676780 -0.838439 117 6 0 -7.360408 -2.607961 -2.406836 118 1 0 -8.308725 -2.388961 -2.887837 119 6 0 -7.357391 0.143360 -3.537816 120 1 0 -8.303846 -0.348140 -3.740302 121 6 0 -7.359411 1.479819 -3.214448 122 1 0 -8.308780 2.005078 -3.171141 123 6 0 -7.373790 3.396111 -0.942658 124 1 0 -8.323178 3.418696 -1.468691 125 6 0 -7.374711 3.494586 0.428488 126 1 0 -8.324380 3.594582 0.945054 127 6 0 -7.358911 1.927479 2.954168 128 1 0 -8.309028 2.437728 2.830139 129 6 0 7.374697 3.494609 0.428429 130 1 0 8.324370 3.594603 0.944987 131 6 0 7.357379 0.143428 -3.537809 132 1 0 8.303838 -0.348063 -3.740299 133 6 0 7.358929 1.927395 2.954049 134 1 0 8.309055 2.437612 2.829957 135 6 0 7.360428 -2.607872 -2.406751 136 1 0 8.308753 -2.388823 -2.887716 137 6 0 7.354140 0.652496 3.469251 138 1 0 8.301115 0.194101 3.737526 139 6 0 7.361723 -3.339278 -1.243402 140 1 0 8.310730 -3.676696 -0.838356 141 6 0 7.355818 -2.237286 2.767844 142 1 0 8.303271 -1.954977 3.216378 143 6 0 7.357846 -3.127238 1.720893 144 1 0 8.306857 -3.522609 1.371928 145 6 0 7.373759 3.396201 -0.942724 146 1 0 8.323138 3.418828 -1.468771 147 6 0 7.359380 1.479905 -3.214503 148 1 0 8.308741 2.005186 -3.171246 149 6 0 -0.000035 3.375902 -0.993187 150 6 0 0.000000 3.715978 0.535618 151 1 0 0.000136 5.133569 0.608196 152 1 0 0.000268 4.680336 -0.344666 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265704 0.0115259 0.0114402 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28153.2092784810 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.49D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000574 0.000000 -0.000002 Ang= 0.07 deg. 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) = -4967.22591185 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001168 -0.000003007 0.000023142 2 6 0.000001875 -0.000003482 0.000020274 3 6 -0.000001117 -0.000020245 0.000005721 4 6 -0.000000756 0.000009726 0.000017939 5 6 0.000000841 -0.000003591 0.000018340 6 6 -0.000000036 0.000021576 0.000006784 7 6 -0.000000450 0.000011510 0.000016879 8 6 0.000000561 0.000018445 -0.000007310 9 6 -0.000000461 0.000019028 0.000007116 10 6 -0.000000296 0.000011227 -0.000015705 11 6 0.000000526 0.000022215 -0.000000768 12 6 -0.000001295 -0.000019947 -0.000010385 13 6 0.000000184 -0.000016799 0.000012946 14 6 0.000000083 -0.000019705 -0.000005462 15 6 0.000001287 0.000000691 0.000026605 16 6 0.000000391 -0.000022496 -0.000004102 17 6 0.000000661 0.000015773 0.000030419 18 6 -0.000001933 -0.000021777 0.000005556 19 6 -0.000001307 0.000021035 0.000016909 20 6 0.000000876 -0.000011398 0.000018466 21 6 -0.000000052 0.000024812 0.000004138 22 6 0.000000502 0.000006685 0.000020812 23 6 0.000000446 0.000018309 -0.000006246 24 6 -0.000000309 0.000017348 0.000006828 25 6 0.000000636 0.000008156 -0.000015264 26 6 0.000000535 0.000022104 -0.000001301 27 6 -0.000000429 -0.000000077 -0.000021270 28 6 0.000001508 -0.000007373 -0.000018942 29 6 0.000000630 0.000008954 -0.000016819 30 6 -0.000002358 -0.000026426 -0.000006957 31 6 0.000001880 -0.000003847 -0.000022569 32 6 -0.000002344 -0.000015705 0.000056280 33 6 -0.000000807 -0.000019233 -0.000015459 34 6 0.000012460 0.000051286 0.000036368 35 6 -0.000012954 -0.000029010 -0.000015498 36 6 -0.000004261 0.000028326 0.000040001 37 6 0.000005078 -0.000081550 -0.000030759 38 6 0.000003528 0.000020536 0.000018281 39 6 -0.000001136 -0.000021178 0.000015078 40 6 0.000001238 0.000020130 0.000006603 41 6 -0.000000135 0.000007638 0.000019084 42 6 -0.000000667 0.000017182 -0.000004515 43 6 0.000000628 0.000020796 0.000006418 44 6 -0.000000037 0.000018239 -0.000004676 45 6 0.000000121 0.000010785 -0.000013695 46 6 0.000000435 0.000019533 -0.000004679 47 6 -0.000000770 -0.000004510 -0.000021887 48 6 0.000000245 0.000013159 -0.000013929 49 6 -0.000000129 -0.000019293 -0.000014318 50 6 -0.000001491 0.000010212 -0.000017853 51 6 -0.000001141 -0.000019650 -0.000014831 52 6 -0.000002030 0.000007547 -0.000029426 53 6 0.000018849 -0.000011124 -0.000009118 54 6 0.000011863 0.000044658 0.000036347 55 6 0.000008357 0.000010264 0.000026912 56 6 -0.000004315 -0.000061359 -0.000033431 57 6 0.000000204 0.000008303 0.000017933 58 6 -0.000001628 -0.000011371 0.000021356 59 6 0.000000766 0.000018069 0.000012449 60 6 -0.000001369 0.000012412 0.000017912 61 6 0.000000454 0.000021566 0.000002396 62 6 0.000001442 0.000005980 0.000021776 63 6 0.000000299 0.000018170 0.000011712 64 6 -0.000000528 0.000013761 0.000014442 65 6 -0.000000375 0.000017430 -0.000004917 66 6 0.000000217 0.000021665 0.000002343 67 6 -0.000000741 0.000008878 -0.000016915 68 6 -0.000000161 0.000021740 -0.000004044 69 6 -0.000000371 -0.000004216 -0.000023184 70 6 0.000000199 0.000020196 -0.000010404 71 6 -0.000000862 -0.000029543 -0.000012264 72 6 -0.000000212 0.000011051 -0.000019738 73 6 0.000001901 -0.000021355 -0.000015988 74 6 -0.000000295 -0.000005293 -0.000007926 75 6 -0.000004241 -0.000002640 0.000035476 76 6 0.000009912 -0.000004692 -0.000009800 77 6 -0.000005783 0.000004396 0.000025610 78 6 0.000005355 -0.000048822 -0.000007800 79 6 0.000001696 -0.000003078 0.000021130 80 6 -0.000005218 -0.000023273 0.000007074 81 6 -0.000001504 -0.000003785 0.000016775 82 6 0.000000501 -0.000002836 -0.000022846 83 6 0.000000146 0.000018057 -0.000012097 84 6 -0.000000404 -0.000018233 -0.000011332 85 6 0.000002670 0.000010171 -0.000019667 86 6 -0.000001688 -0.000024539 -0.000004895 87 6 0.000006113 0.000004317 -0.000029101 88 6 0.000001496 -0.000017048 0.000010230 89 6 -0.000004077 -0.000020494 -0.000012553 90 6 0.000002446 -0.000024388 -0.000002019 91 6 -0.000000628 -0.000004271 -0.000020772 92 6 0.000000747 0.000020293 -0.000012347 93 6 -0.000001104 -0.000007286 -0.000018997 94 6 0.000000322 0.000009984 -0.000018706 95 6 0.000000459 -0.000002050 -0.000022993 96 6 0.000000132 0.000011309 -0.000013018 97 6 -0.000000425 0.000021948 -0.000004563 98 6 0.000000627 0.000013146 -0.000014175 99 6 -0.000001168 0.000000362 0.000019807 100 6 0.000001339 -0.000022287 0.000010603 101 6 0.000001454 0.000004783 0.000019935 102 6 0.000000354 0.000014394 0.000015745 103 6 0.000000118 0.000017480 -0.000003754 104 6 0.000000185 0.000020740 -0.000006297 105 6 0.000000711 -0.000000992 -0.000019178 106 6 0.000000970 0.000008430 -0.000018679 107 6 0.000001739 -0.000016062 -0.000008419 108 6 -0.000000137 -0.000023306 -0.000007118 109 6 -0.000000119 0.000016374 0.000013389 110 1 -0.000000217 0.000015944 0.000013692 111 6 0.000000135 0.000003378 0.000016909 112 1 0.000000439 0.000000802 0.000020432 113 6 -0.000000242 0.000018195 0.000007028 114 1 -0.000000411 0.000021794 -0.000000025 115 6 -0.000000395 0.000015192 -0.000012584 116 1 -0.000000104 0.000018882 -0.000010029 117 6 -0.000000539 0.000015148 -0.000013827 118 1 0.000000136 0.000009213 -0.000018673 119 6 -0.000000061 -0.000012624 -0.000021088 120 1 0.000000156 0.000000182 -0.000021308 121 6 -0.000001149 -0.000011043 -0.000015234 122 1 -0.000000086 -0.000015136 -0.000014258 123 6 -0.000000692 -0.000019442 0.000001277 124 1 -0.000000138 -0.000020071 -0.000002649 125 6 -0.000000381 -0.000019980 -0.000000835 126 1 -0.000000471 -0.000017549 0.000012466 127 6 -0.000002274 0.000000957 0.000022255 128 1 0.000000526 -0.000011912 0.000017796 129 6 -0.000000979 -0.000022429 0.000001135 130 1 0.000000494 -0.000017670 0.000012177 131 6 -0.000001063 -0.000012013 -0.000018135 132 1 -0.000000233 0.000000505 -0.000021314 133 6 0.000000277 0.000001607 0.000019597 134 1 -0.000000426 -0.000011314 0.000017923 135 6 -0.000000242 0.000015489 -0.000014793 136 1 -0.000000104 0.000008954 -0.000018897 137 6 -0.000002205 0.000003420 0.000019284 138 1 -0.000000448 0.000000943 0.000020510 139 6 -0.000000446 0.000014608 -0.000011964 140 1 0.000000138 0.000018743 -0.000010139 141 6 -0.000000653 0.000015618 0.000012794 142 1 0.000000071 0.000015470 0.000014318 143 6 -0.000000240 0.000019473 0.000006778 144 1 0.000000315 0.000021603 0.000000690 145 6 -0.000001162 -0.000017442 0.000000994 146 1 0.000000021 -0.000019971 -0.000003356 147 6 -0.000000980 -0.000012421 -0.000016703 148 1 -0.000000060 -0.000014547 -0.000014745 149 6 -0.000035226 -0.000357960 -0.000016931 150 6 -0.000019924 0.000291092 0.000072820 151 1 -0.000000108 -0.000125527 -0.000019496 152 1 0.000022639 0.000043182 -0.000018547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357960 RMS 0.000027160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165364 RMS 0.000006915 Search for a saddle point. Step number 10 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10569 0.01051 0.01111 0.01119 0.01133 Eigenvalues --- 0.01155 0.01178 0.01356 0.01378 0.01434 Eigenvalues --- 0.01444 0.01445 0.01447 0.01449 0.01463 Eigenvalues --- 0.01496 0.01499 0.01502 0.01526 0.01532 Eigenvalues --- 0.01559 0.01566 0.01575 0.01588 0.01600 Eigenvalues --- 0.01638 0.01664 0.01686 0.01706 0.01721 Eigenvalues --- 0.01729 0.01739 0.01746 0.01761 0.01775 Eigenvalues --- 0.01800 0.01803 0.01817 0.01828 0.01829 Eigenvalues --- 0.01847 0.01847 0.01852 0.01858 0.01862 Eigenvalues --- 0.01872 0.01878 0.01879 0.01885 0.01888 Eigenvalues --- 0.01890 0.01894 0.01918 0.01931 0.01933 Eigenvalues --- 0.01946 0.01954 0.01969 0.01971 0.01983 Eigenvalues --- 0.01985 0.01999 0.02006 0.02021 0.02034 Eigenvalues --- 0.02043 0.02064 0.02075 0.02104 0.02111 Eigenvalues --- 0.02115 0.02117 0.02118 0.02124 0.02130 Eigenvalues --- 0.02138 0.02141 0.02148 0.02150 0.02151 Eigenvalues --- 0.02153 0.02182 0.02194 0.02195 0.02206 Eigenvalues --- 0.02207 0.02209 0.02229 0.02239 0.02242 Eigenvalues --- 0.02247 0.02254 0.02263 0.02270 0.02304 Eigenvalues --- 0.02308 0.02314 0.02319 0.02327 0.02338 Eigenvalues --- 0.02361 0.02368 0.02374 0.02381 0.02394 Eigenvalues --- 0.02403 0.02407 0.02414 0.02424 0.02431 Eigenvalues --- 0.02435 0.02467 0.02536 0.02544 0.02551 Eigenvalues --- 0.02573 0.02623 0.02632 0.02673 0.02682 Eigenvalues --- 0.02702 0.02723 0.02725 0.02782 0.02870 Eigenvalues --- 0.02880 0.02882 0.02898 0.02982 0.03019 Eigenvalues --- 0.03093 0.03167 0.03219 0.03326 0.03553 Eigenvalues --- 0.03562 0.03623 0.04051 0.04561 0.04730 Eigenvalues --- 0.05071 0.05149 0.06344 0.07632 0.08830 Eigenvalues --- 0.08868 0.10224 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11540 0.11545 0.11610 0.11617 Eigenvalues --- 0.11736 0.11766 0.11776 0.12122 0.12158 Eigenvalues --- 0.12168 0.12180 0.12192 0.12202 0.12265 Eigenvalues --- 0.12266 0.12275 0.12284 0.12940 0.12961 Eigenvalues --- 0.13101 0.13127 0.13238 0.13268 0.13308 Eigenvalues --- 0.13356 0.13396 0.13508 0.13565 0.13710 Eigenvalues --- 0.13844 0.13911 0.13944 0.13951 0.13961 Eigenvalues --- 0.14027 0.14064 0.14294 0.14348 0.14452 Eigenvalues --- 0.14530 0.14936 0.14952 0.14958 0.15031 Eigenvalues --- 0.15059 0.15089 0.15175 0.15246 0.15374 Eigenvalues --- 0.15479 0.15508 0.15824 0.15849 0.15887 Eigenvalues --- 0.16087 0.16096 0.16141 0.16200 0.16224 Eigenvalues --- 0.16308 0.16552 0.16568 0.16676 0.16738 Eigenvalues --- 0.16920 0.16983 0.17046 0.17075 0.17136 Eigenvalues --- 0.17237 0.17529 0.17545 0.17729 0.17770 Eigenvalues --- 0.17839 0.17871 0.17879 0.17946 0.17986 Eigenvalues --- 0.18176 0.18213 0.18234 0.18279 0.18324 Eigenvalues --- 0.18340 0.18362 0.18372 0.18429 0.18439 Eigenvalues --- 0.18480 0.18776 0.18883 0.18974 0.19136 Eigenvalues --- 0.19348 0.19648 0.19843 0.20037 0.20190 Eigenvalues --- 0.20261 0.20294 0.20516 0.20690 0.20763 Eigenvalues --- 0.20807 0.20903 0.21035 0.21074 0.21095 Eigenvalues --- 0.21244 0.21403 0.21489 0.21546 0.21566 Eigenvalues --- 0.21700 0.21783 0.21846 0.21854 0.21981 Eigenvalues --- 0.22161 0.22207 0.22239 0.22246 0.22434 Eigenvalues --- 0.22887 0.23152 0.23218 0.23486 0.23673 Eigenvalues --- 0.23702 0.23738 0.23857 0.24007 0.24175 Eigenvalues --- 0.24461 0.24833 0.24915 0.25603 0.25691 Eigenvalues --- 0.25782 0.26024 0.26155 0.26321 0.26363 Eigenvalues --- 0.26413 0.26459 0.26532 0.26642 0.26682 Eigenvalues --- 0.26696 0.26771 0.26968 0.27011 0.27053 Eigenvalues --- 0.27198 0.27285 0.27476 0.27573 0.27826 Eigenvalues --- 0.27877 0.27904 0.28002 0.28036 0.28081 Eigenvalues --- 0.28190 0.28338 0.28365 0.28463 0.28505 Eigenvalues --- 0.28558 0.28725 0.28743 0.28746 0.28793 Eigenvalues --- 0.29538 0.29586 0.29682 0.29830 0.29836 Eigenvalues --- 0.30216 0.30233 0.30258 0.30524 0.30547 Eigenvalues --- 0.30709 0.31259 0.31524 0.31751 0.32005 Eigenvalues --- 0.32191 0.32205 0.32223 0.32586 0.32623 Eigenvalues --- 0.32820 0.32983 0.33089 0.33166 0.33236 Eigenvalues --- 0.33790 0.33943 0.33965 0.34020 0.34057 Eigenvalues --- 0.34604 0.34646 0.34648 0.34934 0.35092 Eigenvalues --- 0.35300 0.35435 0.35506 0.35534 0.35578 Eigenvalues --- 0.35845 0.36105 0.36112 0.36116 0.36164 Eigenvalues --- 0.36179 0.36180 0.36193 0.36295 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36426 0.36449 Eigenvalues --- 0.36452 0.36572 0.36583 0.36600 0.36608 Eigenvalues --- 0.36707 0.36865 0.37001 0.37014 0.37632 Eigenvalues --- 0.37762 0.37783 0.37873 0.38258 0.38500 Eigenvalues --- 0.38546 0.38604 0.38627 0.38682 0.38826 Eigenvalues --- 0.38905 0.39103 0.39144 0.39452 0.39522 Eigenvalues --- 0.39592 0.39679 0.39709 0.39972 0.40165 Eigenvalues --- 0.40264 0.40341 0.40780 0.40830 0.40883 Eigenvalues --- 0.40980 0.41011 0.41072 0.41145 0.41153 Eigenvalues --- 0.41303 0.41314 0.41323 0.41589 0.41746 Eigenvalues --- 0.41774 0.41785 0.41925 0.41961 0.42715 Eigenvalues --- 0.42977 0.43009 0.43150 0.43198 0.43292 Eigenvalues --- 0.43325 0.43460 0.43545 0.45052 0.45963 Eigenvalues --- 0.48295 0.48307 0.48369 0.48400 0.49476 Eigenvalues --- 0.49679 0.49687 0.49762 0.49777 0.49789 Eigenvectors required to have negative eigenvalues: R207 R206 R209 D390 D260 1 -0.51939 -0.44588 0.39895 0.25461 -0.25427 D394 D256 A398 R205 D255 1 0.25029 -0.23513 -0.16021 0.14114 0.08246 RFO step: Lambda0=1.379348318D-08 Lambda=-1.19834241D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027558 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75064 0.00000 0.00000 0.00002 0.00002 2.75065 R2 2.67473 0.00000 0.00000 0.00000 0.00000 2.67473 R3 2.69934 0.00000 0.00000 0.00001 0.00001 2.69934 R4 2.67673 0.00000 0.00000 -0.00001 -0.00001 2.67672 R5 2.71382 0.00000 0.00000 -0.00001 -0.00001 2.71381 R6 2.71494 0.00000 0.00000 0.00001 0.00001 2.71496 R7 2.69909 0.00000 0.00000 -0.00003 -0.00003 2.69905 R8 2.71015 0.00000 0.00000 0.00001 0.00001 2.71016 R9 2.67608 0.00000 0.00000 0.00000 0.00000 2.67608 R10 2.70116 0.00000 0.00000 -0.00002 -0.00002 2.70115 R11 2.67954 0.00000 0.00000 0.00002 0.00002 2.67956 R12 2.69881 0.00000 0.00000 -0.00001 -0.00001 2.69881 R13 2.71434 0.00001 0.00000 0.00002 0.00002 2.71436 R14 2.67966 0.00000 0.00000 0.00000 0.00000 2.67966 R15 2.71234 0.00000 0.00000 0.00000 0.00000 2.71234 R16 2.67978 0.00000 0.00000 0.00000 0.00000 2.67978 R17 2.71248 0.00001 0.00000 0.00001 0.00001 2.71249 R18 2.70595 0.00000 0.00000 0.00001 0.00001 2.70596 R19 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R20 2.70626 0.00000 0.00000 0.00000 0.00000 2.70626 R21 2.70626 0.00000 0.00000 -0.00001 -0.00001 2.70625 R22 2.68602 0.00001 0.00000 0.00001 0.00001 2.68603 R23 2.68052 0.00000 0.00000 0.00000 0.00000 2.68052 R24 2.74865 0.00000 0.00000 0.00002 0.00002 2.74867 R25 2.67824 0.00000 0.00000 -0.00001 -0.00001 2.67824 R26 2.69821 0.00000 0.00000 -0.00002 -0.00002 2.69819 R27 2.67662 0.00000 0.00000 -0.00001 -0.00001 2.67661 R28 2.71521 0.00001 0.00000 0.00002 0.00002 2.71522 R29 2.71561 0.00000 0.00000 0.00003 0.00003 2.71564 R30 2.70096 0.00000 0.00000 0.00001 0.00001 2.70097 R31 2.71300 0.00000 0.00000 0.00000 0.00000 2.71300 R32 2.67555 0.00001 0.00000 0.00001 0.00001 2.67555 R33 2.69455 0.00001 0.00000 0.00004 0.00004 2.69459 R34 2.69210 0.00000 0.00000 -0.00003 -0.00003 2.69207 R35 2.71080 0.00000 0.00000 0.00000 0.00000 2.71080 R36 2.69128 0.00000 0.00000 -0.00003 -0.00003 2.69126 R37 2.67465 0.00000 0.00000 -0.00001 -0.00001 2.67465 R38 2.70988 0.00000 0.00000 0.00000 0.00000 2.70988 R39 2.70926 0.00000 0.00000 0.00000 0.00000 2.70926 R40 2.70362 0.00000 0.00000 0.00000 0.00000 2.70362 R41 2.68391 0.00001 0.00000 0.00002 0.00002 2.68393 R42 2.70362 0.00000 0.00000 -0.00001 -0.00001 2.70361 R43 2.70596 0.00000 0.00000 -0.00001 -0.00001 2.70595 R44 2.71248 0.00001 0.00000 0.00001 0.00001 2.71249 R45 2.67978 0.00000 0.00000 0.00001 0.00001 2.67979 R46 2.68052 0.00000 0.00000 0.00000 0.00000 2.68052 R47 2.71414 0.00000 0.00000 -0.00001 -0.00001 2.71413 R48 2.70061 0.00000 0.00000 0.00002 0.00002 2.70063 R49 2.74679 0.00000 0.00000 0.00001 0.00001 2.74680 R50 2.67792 0.00000 0.00000 0.00000 0.00000 2.67792 R51 2.70125 0.00000 0.00000 -0.00001 -0.00001 2.70124 R52 2.68012 0.00000 0.00000 0.00000 0.00000 2.68012 R53 2.71781 0.00000 0.00000 -0.00001 -0.00001 2.71780 R54 2.71102 0.00000 0.00000 -0.00001 -0.00001 2.71101 R55 2.69983 0.00000 0.00000 -0.00003 -0.00003 2.69979 R56 2.71184 0.00000 0.00000 0.00001 0.00001 2.71185 R57 2.68239 0.00001 0.00000 0.00005 0.00005 2.68244 R58 2.69670 0.00000 0.00000 -0.00002 -0.00002 2.69668 R59 2.69414 0.00001 0.00000 0.00005 0.00005 2.69419 R60 2.74072 0.00003 0.00000 0.00012 0.00012 2.74084 R61 2.68543 0.00001 0.00000 0.00006 0.00006 2.68549 R62 2.66601 0.00000 0.00000 0.00000 0.00000 2.66601 R63 2.68685 -0.00001 0.00000 -0.00006 -0.00006 2.68679 R64 2.80232 0.00000 0.00000 0.00013 0.00013 2.80245 R65 2.71354 0.00000 0.00000 0.00000 0.00000 2.71355 R66 2.67948 0.00000 0.00000 0.00003 0.00003 2.67950 R67 2.71356 0.00000 0.00000 -0.00003 -0.00003 2.71352 R68 2.70928 0.00000 0.00000 -0.00004 -0.00004 2.70923 R69 2.70987 0.00000 0.00000 0.00002 0.00002 2.70989 R70 2.67465 0.00000 0.00000 0.00000 0.00000 2.67465 R71 2.67966 0.00000 0.00000 -0.00001 -0.00001 2.67965 R72 2.71434 0.00000 0.00000 0.00000 0.00000 2.71435 R73 2.69881 0.00000 0.00000 0.00002 0.00002 2.69882 R74 2.70042 0.00000 0.00000 0.00001 0.00001 2.70043 R75 2.71149 0.00000 0.00000 0.00000 0.00000 2.71150 R76 2.67624 0.00000 0.00000 0.00000 0.00000 2.67624 R77 2.74638 0.00000 0.00000 0.00001 0.00001 2.74639 R78 2.67791 0.00000 0.00000 -0.00001 -0.00001 2.67790 R79 2.70118 0.00000 0.00000 0.00001 0.00001 2.70119 R80 2.67770 0.00000 0.00000 0.00000 0.00000 2.67770 R81 2.71741 0.00000 0.00000 0.00000 0.00000 2.71742 R82 2.71212 0.00000 0.00000 0.00001 0.00001 2.71213 R83 2.70147 0.00000 0.00000 0.00000 0.00000 2.70147 R84 2.71059 0.00000 0.00000 0.00000 0.00000 2.71059 R85 2.67666 0.00000 0.00000 0.00000 0.00000 2.67666 R86 2.70041 0.00000 0.00000 0.00000 0.00000 2.70041 R87 2.69911 0.00000 0.00000 -0.00002 -0.00002 2.69909 R88 2.71272 0.00000 0.00000 -0.00002 -0.00002 2.71269 R89 2.67965 0.00000 0.00000 0.00000 0.00000 2.67965 R90 2.68106 -0.00001 0.00000 -0.00005 -0.00005 2.68101 R91 2.70458 -0.00001 0.00000 0.00007 0.00007 2.70464 R92 2.70752 0.00000 0.00000 -0.00001 -0.00001 2.70751 R93 2.69256 -0.00001 0.00000 -0.00016 -0.00016 2.69240 R94 2.68679 0.00000 0.00000 0.00010 0.00010 2.68690 R95 2.66596 0.00002 0.00000 0.00012 0.00012 2.66609 R96 2.80238 -0.00001 0.00000 -0.00013 -0.00012 2.80226 R97 2.69129 -0.00001 0.00000 -0.00004 -0.00004 2.69125 R98 2.71081 0.00000 0.00000 -0.00003 -0.00003 2.71077 R99 2.69208 0.00001 0.00000 0.00005 0.00005 2.69212 R100 2.70115 0.00000 0.00000 0.00001 0.00001 2.70116 R101 2.67608 0.00000 0.00000 -0.00001 -0.00001 2.67607 R102 2.71016 0.00000 0.00000 -0.00001 -0.00001 2.71015 R103 2.71234 0.00000 0.00000 -0.00001 -0.00001 2.71233 R104 2.71696 0.00000 0.00000 0.00002 0.00002 2.71698 R105 2.67734 0.00000 0.00000 0.00000 0.00000 2.67734 R106 2.67791 0.00000 0.00000 0.00000 0.00000 2.67791 R107 2.74659 0.00000 0.00000 0.00002 0.00002 2.74661 R108 2.69851 0.00000 0.00000 -0.00003 -0.00003 2.69847 R109 2.67735 0.00000 0.00000 -0.00001 -0.00001 2.67734 R110 2.71696 0.00000 0.00000 0.00002 0.00002 2.71698 R111 2.70131 0.00000 0.00000 0.00001 0.00001 2.70132 R112 2.71149 0.00000 0.00000 0.00001 0.00001 2.71150 R113 2.67624 0.00000 0.00000 0.00001 0.00001 2.67624 R114 2.70061 0.00000 0.00000 0.00000 0.00000 2.70062 R115 2.71414 0.00000 0.00000 0.00001 0.00001 2.71415 R116 2.67988 0.00000 0.00000 0.00000 0.00000 2.67988 R117 2.71103 0.00001 0.00000 0.00001 0.00001 2.71104 R118 2.70609 0.00000 0.00000 -0.00001 -0.00001 2.70608 R119 2.70386 0.00000 0.00000 -0.00001 -0.00001 2.70385 R120 2.68237 0.00000 0.00000 0.00009 0.00009 2.68246 R121 2.70386 0.00000 0.00000 -0.00002 -0.00002 2.70384 R122 2.70752 0.00000 0.00000 -0.00003 -0.00003 2.70749 R123 2.70457 0.00000 0.00000 0.00008 0.00008 2.70465 R124 2.68106 -0.00001 0.00000 -0.00005 -0.00005 2.68101 R125 2.68542 0.00002 0.00000 0.00011 0.00011 2.68553 R126 2.74079 0.00002 0.00000 -0.00007 -0.00007 2.74072 R127 2.69415 0.00001 0.00000 0.00005 0.00005 2.69420 R128 2.69265 -0.00003 0.00000 -0.00039 -0.00039 2.69226 R129 2.69453 0.00001 0.00000 0.00009 0.00009 2.69462 R130 2.67556 0.00001 0.00000 -0.00002 -0.00002 2.67554 R131 2.71300 0.00000 0.00000 -0.00001 -0.00001 2.71299 R132 2.71495 0.00000 0.00000 -0.00002 -0.00002 2.71493 R133 2.71382 0.00000 0.00000 0.00001 0.00001 2.71383 R134 2.67673 0.00000 0.00000 0.00001 0.00001 2.67674 R135 2.67955 0.00000 0.00000 0.00000 0.00000 2.67955 R136 2.70609 0.00000 0.00000 -0.00001 -0.00001 2.70608 R137 2.71103 0.00001 0.00000 0.00002 0.00002 2.71105 R138 2.67988 0.00000 0.00000 0.00001 0.00001 2.67989 R139 2.67965 0.00000 0.00000 0.00002 0.00002 2.67967 R140 2.71272 0.00000 0.00000 -0.00005 -0.00005 2.71267 R141 2.69910 0.00000 0.00000 0.00000 0.00000 2.69910 R142 2.69669 0.00001 0.00000 0.00003 0.00003 2.69672 R143 2.68240 0.00001 0.00000 0.00002 0.00002 2.68242 R144 2.71185 0.00000 0.00000 -0.00002 -0.00002 2.71183 R145 2.71563 0.00000 0.00000 -0.00001 -0.00001 2.71562 R146 2.71521 0.00000 0.00000 0.00001 0.00001 2.71522 R147 2.67661 0.00000 0.00000 0.00000 0.00000 2.67662 R148 2.67472 0.00000 0.00000 0.00002 0.00002 2.67474 R149 2.70041 0.00000 0.00000 0.00001 0.00001 2.70042 R150 2.67666 0.00000 0.00000 0.00000 0.00000 2.67666 R151 2.71059 0.00000 0.00000 0.00000 0.00000 2.71058 R152 2.71102 0.00000 0.00000 -0.00001 -0.00001 2.71101 R153 2.71781 0.00000 0.00000 0.00000 0.00000 2.71781 R154 2.68011 0.00000 0.00000 0.00000 0.00000 2.68012 R155 2.67824 0.00000 0.00000 0.00002 0.00002 2.67825 R156 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 R157 2.71741 0.00000 0.00000 0.00001 0.00001 2.71742 R158 2.67770 0.00000 0.00000 0.00000 0.00000 2.67770 R159 2.67792 0.00000 0.00000 0.00000 0.00000 2.67792 R160 2.75066 0.00000 0.00000 -0.00004 -0.00004 2.75062 R161 2.69933 0.00000 0.00000 0.00004 0.00004 2.69936 R162 2.69907 0.00000 0.00000 0.00001 0.00001 2.69908 R163 2.74660 0.00000 0.00000 -0.00002 -0.00002 2.74658 R164 2.69849 0.00000 0.00000 0.00001 0.00001 2.69850 R165 2.70131 0.00000 0.00000 0.00002 0.00002 2.70132 R166 2.74638 0.00000 0.00000 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-1.72256 0.00001 0.00000 0.00017 0.00017 -1.72239 D752 -2.60265 -0.00001 0.00000 0.00053 0.00053 -2.60212 D753 -0.23572 -0.00001 0.00000 0.00023 0.00023 -0.23549 D754 1.72233 0.00000 0.00000 0.00068 0.00068 1.72301 D755 1.87765 -0.00002 0.00000 -0.00083 -0.00083 1.87682 D756 -1.87855 0.00003 0.00000 0.00075 0.00075 -1.87780 D757 -3.14138 0.00000 0.00000 0.00012 0.00012 -3.14126 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002334 0.001800 NO RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-5.922721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.176604 3.267334 1.175616 2 6 0 -4.943193 1.910795 2.819596 3 6 0 -6.167957 2.489940 2.406189 4 6 0 -3.692046 -0.131454 3.388163 5 6 0 -4.937547 0.578845 3.356461 6 6 0 -2.458812 -2.134177 2.704929 7 6 0 -3.692465 -1.509495 3.061967 8 6 0 -1.237500 -3.352712 0.956995 9 6 0 -2.460505 -3.073467 1.618230 10 6 0 -0.000009 -3.274037 -1.170535 11 6 0 -1.237964 -3.458166 -0.474515 12 6 0 -6.168870 2.123617 -2.753275 13 6 0 -4.955932 3.307872 -0.966134 14 6 0 -6.175574 3.064281 -1.643869 15 6 0 -3.711447 3.223851 1.156311 16 6 0 -4.958446 3.402154 0.467601 17 6 0 -2.462481 1.917778 2.800657 18 6 0 -3.700927 2.454184 2.344634 19 6 0 -1.234180 -0.120671 3.391681 20 6 0 -2.458060 0.588295 3.339380 21 6 0 0.000004 -2.133220 2.689367 22 6 0 -1.234637 -1.517805 3.068585 23 6 0 1.237498 -3.352699 0.956985 24 6 0 0.000003 -3.065021 1.617488 25 6 0 2.462742 -3.280983 -1.167745 26 6 0 1.237950 -3.458164 -0.474525 27 6 0 -6.163458 -1.974637 -2.869907 28 6 0 -4.939010 0.091618 -3.405943 29 6 0 -6.162322 -0.625966 -3.412017 30 6 0 -3.700620 2.097654 -2.680483 31 6 0 -4.941173 1.489762 -3.068898 32 6 0 -2.479095 3.377852 -0.970114 33 6 0 -3.703361 3.037255 -1.616489 34 6 0 -1.273250 3.329049 1.193744 35 6 0 -2.481023 3.465993 0.477592 36 6 0 -0.000006 1.925804 2.795871 37 6 0 -1.240823 2.483736 2.336494 38 6 0 1.234170 -0.120651 3.391671 39 6 0 -0.000003 0.604259 3.309730 40 6 0 2.458815 -2.134137 2.704893 41 6 0 1.234638 -1.517791 3.068576 42 6 0 3.696798 -3.326785 0.947791 43 6 0 2.460508 -3.073429 1.618207 44 6 0 -6.163536 -3.377516 0.972777 45 6 0 -4.942716 -3.263854 -1.159765 46 6 0 -6.165368 -3.479945 -0.476936 47 6 0 -3.696920 -1.940877 -2.821432 48 6 0 -4.942046 -2.496326 -2.375796 49 6 0 -2.461268 0.092917 -3.398945 50 6 0 -3.696302 -0.621908 -3.337758 51 6 0 -1.241363 2.088654 -2.658277 52 6 0 -2.465024 1.484304 -3.045849 53 6 0 -1.246722 3.048066 -1.596234 54 6 0 1.273229 3.329212 1.193823 55 6 0 2.462446 1.917839 2.800703 56 6 0 1.240790 2.483839 2.336598 57 6 0 3.692038 -0.131404 3.388139 58 6 0 2.458039 0.588340 3.339354 59 6 0 4.937816 -2.128309 2.706669 60 6 0 3.692470 -1.509436 3.061923 61 6 0 4.939764 -3.063327 1.614467 62 6 0 -6.159102 -0.132601 3.467173 63 6 0 -4.937811 -2.128381 2.706719 64 6 0 -6.159424 -1.545136 3.124774 65 6 0 -3.696793 -3.326826 0.947821 66 6 0 -4.939759 -3.063392 1.614512 67 6 0 -2.462761 -3.280988 -1.167724 68 6 0 -3.698062 -3.429542 -0.464655 69 6 0 -1.237503 -1.960579 -2.835276 70 6 0 -2.462879 -2.509950 -2.379481 71 6 0 -0.000010 0.096044 -3.380211 72 6 0 -1.237437 -0.621681 -3.350539 73 6 0 1.241366 2.088622 -2.658300 74 6 0 -0.000004 1.467075 -3.012460 75 6 0 2.479130 3.377632 -0.970019 76 6 0 1.246724 3.047945 -1.596175 77 6 0 3.711471 3.223885 1.156372 78 6 0 2.481036 3.465946 0.477614 79 6 0 4.943177 1.910877 2.819689 80 6 0 3.700927 2.454260 2.344710 81 6 0 4.937532 0.578899 3.356501 82 6 0 1.237471 -1.960588 -2.835291 83 6 0 -0.000014 -2.510132 -2.369193 84 6 0 2.461254 0.092896 -3.398982 85 6 0 1.237408 -0.621690 -3.350560 86 6 0 3.700652 2.097584 -2.680467 87 6 0 2.465026 1.484265 -3.045865 88 6 0 4.955963 3.307755 -0.966077 89 6 0 3.703407 3.037112 -1.616422 90 6 0 4.958463 3.402135 0.467651 91 6 0 3.696898 -1.940909 -2.821483 92 6 0 2.462850 -2.509963 -2.379504 93 6 0 4.939006 0.091564 -3.406006 94 6 0 3.696288 -0.621947 -3.337817 95 6 0 4.941190 1.489698 -3.068898 96 6 0 4.942698 -3.263867 -1.159806 97 6 0 3.698053 -3.429531 -0.464681 98 6 0 4.942019 -2.496373 -2.375861 99 6 0 6.176620 3.267338 1.175683 100 6 0 6.167951 2.490014 2.406275 101 6 0 6.159087 -0.132545 3.467190 102 6 0 6.159428 -1.545050 3.124719 103 6 0 6.163541 -3.377442 0.972722 104 6 0 6.165357 -3.479933 -0.476978 105 6 0 6.163432 -1.974701 -2.869991 106 6 0 6.162307 -0.626035 -3.412085 107 6 0 6.168901 2.123512 -2.753212 108 6 0 6.175612 3.064138 -1.643800 109 6 0 -7.355803 -2.240163 2.765593 110 1 0 -8.303251 -1.958263 3.214395 111 6 0 -7.354140 0.649051 3.469455 112 1 0 -8.301132 0.190347 3.737136 113 6 0 -7.357832 -3.129258 1.717915 114 1 0 -8.306833 -3.524391 1.368655 115 6 0 -7.361727 -3.338346 -1.246547 116 1 0 -8.310732 -3.676196 -0.841856 117 6 0 -7.360439 -2.605623 -2.409064 118 1 0 -8.308768 -2.386024 -2.889770 119 6 0 -7.357360 0.146883 -3.537254 120 1 0 -8.303842 -0.344419 -3.740080 121 6 0 -7.359344 1.483092 -3.212806 122 1 0 -8.308704 2.008333 -3.169082 123 6 0 -7.373767 3.397510 -0.939480 124 1 0 -8.323144 3.420644 -1.465509 125 6 0 -7.374715 3.494554 0.431766 126 1 0 -8.324390 3.594073 0.948414 127 6 0 -7.358923 1.924500 2.955602 128 1 0 -8.309064 2.434797 2.831957 129 6 0 7.374748 3.494508 0.431822 130 1 0 8.324417 3.594051 0.948476 131 6 0 7.357369 0.146805 -3.537291 132 1 0 8.303838 -0.344507 -3.740155 133 6 0 7.358918 1.924583 2.955736 134 1 0 8.309048 2.434918 2.832168 135 6 0 7.360416 -2.605706 -2.409157 136 1 0 8.308736 -2.386158 -2.889904 137 6 0 7.354129 0.649127 3.469547 138 1 0 8.301108 0.190433 3.737291 139 6 0 7.361711 -3.338386 -1.246618 140 1 0 8.310712 -3.676263 -0.841941 141 6 0 7.355821 -2.240046 2.765507 142 1 0 8.303272 -1.958115 3.214283 143 6 0 7.357850 -3.129141 1.717835 144 1 0 8.306854 -3.524246 1.368550 145 6 0 7.373811 3.397392 -0.939412 146 1 0 8.323191 3.420500 -1.465437 147 6 0 7.359378 1.482985 -3.212767 148 1 0 8.308744 2.008214 -3.169019 149 6 0 0.000045 3.377616 -0.990509 150 6 0 0.000044 3.716474 0.539607 151 1 0 -0.000299 5.133206 0.613342 152 1 0 0.000039 4.681729 -0.339110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265701 0.0115264 0.0114397 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28153.1324880091 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.49D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000484 0.000000 0.000001 Ang= -0.06 deg. 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) = -4967.22589319 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000889 -0.000012228 0.000009492 2 6 -0.000005185 -0.000004390 0.000017099 3 6 0.000000691 -0.000016633 0.000020718 4 6 0.000000438 0.000004304 0.000020158 5 6 -0.000000773 0.000001081 0.000016299 6 6 -0.000001390 0.000011192 0.000011146 7 6 0.000002137 0.000013862 0.000013954 8 6 -0.000001538 0.000019710 0.000001949 9 6 0.000000324 0.000020657 0.000007406 10 6 0.000000491 0.000017752 -0.000011834 11 6 -0.000001331 0.000017911 -0.000007609 12 6 0.000001591 -0.000008613 -0.000008757 13 6 -0.000004110 -0.000018951 -0.000004246 14 6 0.000001693 -0.000024611 -0.000011509 15 6 0.000001896 -0.000013619 0.000016121 16 6 -0.000002057 -0.000020272 0.000007626 17 6 -0.000007552 -0.000005119 0.000012606 18 6 0.000004536 -0.000012342 0.000014453 19 6 -0.000003567 0.000006031 0.000017501 20 6 0.000000622 -0.000004439 0.000022631 21 6 0.000000120 0.000011737 0.000011580 22 6 -0.000000859 0.000014967 0.000012531 23 6 -0.000000252 0.000020014 0.000001389 24 6 0.000000457 0.000020277 0.000006228 25 6 -0.000000148 0.000018794 -0.000013370 26 6 -0.000000554 0.000017781 -0.000007361 27 6 0.000000649 0.000005711 -0.000014846 28 6 -0.000001232 -0.000003823 -0.000020019 29 6 -0.000003363 0.000001099 -0.000022241 30 6 0.000011530 -0.000009268 -0.000008635 31 6 -0.000005798 -0.000010719 -0.000011789 32 6 0.000019660 0.000001919 -0.000011354 33 6 0.000004782 -0.000020925 -0.000005030 34 6 -0.000041509 0.000005882 0.000041017 35 6 0.000014081 -0.000053890 0.000005008 36 6 0.000002272 0.000010912 0.000019879 37 6 -0.000012674 -0.000011333 0.000005120 38 6 -0.000000120 0.000007077 0.000016712 39 6 0.000001327 -0.000000659 0.000019081 40 6 -0.000000632 0.000013732 0.000012050 41 6 0.000000237 0.000014281 0.000014141 42 6 0.000000387 0.000021261 0.000002480 43 6 -0.000000440 0.000017771 0.000006748 44 6 -0.000000885 0.000018843 0.000002432 45 6 -0.000001007 0.000017709 -0.000011775 46 6 -0.000000635 0.000020771 -0.000007845 47 6 0.000002260 0.000006295 -0.000015728 48 6 -0.000001243 0.000011131 -0.000015552 49 6 0.000001855 -0.000000705 -0.000015619 50 6 0.000001429 0.000000549 -0.000018989 51 6 0.000000383 -0.000030521 0.000003213 52 6 -0.000005218 -0.000013529 -0.000016764 53 6 -0.000056130 -0.000012074 -0.000021712 54 6 -0.000008142 0.000005802 0.000007185 55 6 -0.000002098 -0.000000700 0.000018747 56 6 0.000009633 -0.000033296 0.000012868 57 6 0.000000607 0.000005651 0.000020634 58 6 0.000000351 -0.000001381 0.000016178 59 6 -0.000000570 0.000012780 0.000011798 60 6 0.000000991 0.000012811 0.000011924 61 6 -0.000000623 0.000018636 0.000005492 62 6 -0.000004083 0.000002768 0.000015449 63 6 -0.000001419 0.000012974 0.000012349 64 6 0.000001307 0.000013800 0.000017162 65 6 0.000001243 0.000020703 0.000002711 66 6 -0.000000285 0.000018440 0.000005347 67 6 0.000000295 0.000016713 -0.000010937 68 6 0.000000949 0.000017233 -0.000006846 69 6 -0.000000777 0.000005117 -0.000017958 70 6 -0.000000578 0.000012102 -0.000017625 71 6 0.000001585 -0.000006741 -0.000022919 72 6 -0.000003949 0.000002278 -0.000016669 73 6 -0.000002319 -0.000021484 -0.000000382 74 6 0.000000041 -0.000003895 -0.000013507 75 6 -0.000012297 -0.000017258 0.000009612 76 6 0.000007170 -0.000027360 -0.000013968 77 6 0.000004234 -0.000017577 0.000015786 78 6 -0.000004008 -0.000022928 0.000004179 79 6 -0.000000423 -0.000005842 0.000015801 80 6 0.000004927 -0.000009007 0.000010271 81 6 0.000001183 0.000000882 0.000018428 82 6 0.000000419 0.000004652 -0.000017776 83 6 -0.000000231 0.000011322 -0.000015179 84 6 -0.000000812 -0.000002865 -0.000020632 85 6 -0.000000520 0.000001707 -0.000016713 86 6 -0.000002317 -0.000014636 -0.000013904 87 6 -0.000002953 -0.000010824 -0.000013160 88 6 0.000000172 -0.000018869 -0.000002227 89 6 0.000006120 -0.000017860 -0.000005673 90 6 -0.000001938 -0.000019264 0.000005605 91 6 0.000000626 0.000006420 -0.000017719 92 6 -0.000001267 0.000009981 -0.000015117 93 6 0.000001036 -0.000002585 -0.000019828 94 6 0.000000270 0.000000444 -0.000017180 95 6 0.000001494 -0.000011696 -0.000012447 96 6 0.000000200 0.000017461 -0.000011951 97 6 0.000000341 0.000016681 -0.000006308 98 6 -0.000000479 0.000011419 -0.000015217 99 6 0.000000091 -0.000017045 0.000014554 100 6 -0.000001102 -0.000011587 0.000013751 101 6 0.000000027 0.000004350 0.000019037 102 6 -0.000001154 0.000012985 0.000014158 103 6 0.000000351 0.000020886 0.000001469 104 6 -0.000000173 0.000018007 -0.000006710 105 6 -0.000001019 0.000006606 -0.000018424 106 6 -0.000000144 0.000000536 -0.000018322 107 6 -0.000002429 -0.000015719 -0.000012715 108 6 -0.000001625 -0.000018111 -0.000007644 109 6 0.000001768 0.000014381 0.000010793 110 1 0.000000205 0.000015003 0.000014777 111 6 0.000000241 0.000000092 0.000023632 112 1 0.000000100 0.000005137 0.000020406 113 6 0.000000457 0.000022309 0.000005865 114 1 0.000000072 0.000021503 0.000002487 115 6 0.000000617 0.000015054 -0.000009639 116 1 -0.000000015 0.000018599 -0.000009993 117 6 0.000001607 0.000011095 -0.000018231 118 1 -0.000000142 0.000009461 -0.000019103 119 6 0.000003124 -0.000003760 -0.000013478 120 1 0.000000323 -0.000003791 -0.000021270 121 6 0.000002668 -0.000014467 -0.000017902 122 1 0.000000184 -0.000015098 -0.000014496 123 6 0.000002198 -0.000015757 -0.000001445 124 1 -0.000000050 -0.000020422 -0.000003168 125 6 0.000001758 -0.000022099 0.000008518 126 1 0.000000194 -0.000017206 0.000010281 127 6 0.000004360 -0.000003200 0.000016408 128 1 -0.000000283 -0.000008729 0.000018503 129 6 0.000001221 -0.000018194 0.000006413 130 1 -0.000000258 -0.000017108 0.000010213 131 6 -0.000000398 -0.000005415 -0.000018305 132 1 -0.000000371 -0.000003517 -0.000021519 133 6 -0.000000735 -0.000004501 0.000020200 134 1 0.000000082 -0.000009595 0.000018300 135 6 -0.000000090 0.000009769 -0.000016716 136 1 0.000000099 0.000009840 -0.000018761 137 6 0.000002835 0.000000889 0.000019418 138 1 -0.000000144 0.000004584 0.000020281 139 6 0.000000903 0.000016249 -0.000010937 140 1 -0.000000030 0.000018769 -0.000009816 141 6 -0.000000171 0.000015712 0.000011834 142 1 -0.000000087 0.000015283 0.000014466 143 6 0.000000713 0.000020292 0.000005444 144 1 -0.000000002 0.000021552 0.000002093 145 6 0.000001264 -0.000019321 -0.000001550 146 1 0.000000085 -0.000020524 -0.000002699 147 6 0.000001427 -0.000012359 -0.000014285 148 1 -0.000000161 -0.000015198 -0.000014323 149 6 0.000028183 -0.000020481 -0.000032440 150 6 0.000052250 -0.000028105 0.000033960 151 1 -0.000011736 -0.000048137 0.000011193 152 1 0.000005045 0.000005444 -0.000016426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056130 RMS 0.000013188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030788 RMS 0.000002276 Search for a saddle point. Step number 11 out of a maximum of 912 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10345 0.01106 0.01112 0.01121 0.01140 Eigenvalues --- 0.01163 0.01233 0.01341 0.01420 0.01436 Eigenvalues --- 0.01440 0.01445 0.01446 0.01448 0.01454 Eigenvalues --- 0.01469 0.01498 0.01504 0.01525 0.01532 Eigenvalues --- 0.01562 0.01568 0.01575 0.01587 0.01601 Eigenvalues --- 0.01639 0.01657 0.01682 0.01707 0.01718 Eigenvalues --- 0.01723 0.01734 0.01746 0.01751 0.01771 Eigenvalues --- 0.01801 0.01802 0.01816 0.01824 0.01830 Eigenvalues --- 0.01847 0.01847 0.01852 0.01858 0.01865 Eigenvalues --- 0.01870 0.01878 0.01879 0.01885 0.01886 Eigenvalues --- 0.01892 0.01895 0.01919 0.01928 0.01933 Eigenvalues --- 0.01945 0.01959 0.01967 0.01971 0.01983 Eigenvalues --- 0.01992 0.01998 0.02001 0.02022 0.02035 Eigenvalues --- 0.02052 0.02066 0.02075 0.02104 0.02109 Eigenvalues --- 0.02116 0.02117 0.02118 0.02124 0.02132 Eigenvalues --- 0.02140 0.02142 0.02148 0.02149 0.02153 Eigenvalues --- 0.02155 0.02184 0.02194 0.02195 0.02207 Eigenvalues --- 0.02208 0.02211 0.02229 0.02240 0.02242 Eigenvalues --- 0.02248 0.02256 0.02264 0.02271 0.02304 Eigenvalues --- 0.02310 0.02314 0.02319 0.02327 0.02336 Eigenvalues --- 0.02362 0.02371 0.02375 0.02386 0.02396 Eigenvalues --- 0.02403 0.02407 0.02414 0.02424 0.02430 Eigenvalues --- 0.02435 0.02467 0.02536 0.02544 0.02552 Eigenvalues --- 0.02572 0.02623 0.02632 0.02673 0.02682 Eigenvalues --- 0.02702 0.02723 0.02726 0.02778 0.02870 Eigenvalues --- 0.02881 0.02883 0.02900 0.02985 0.03020 Eigenvalues --- 0.03092 0.03175 0.03221 0.03326 0.03510 Eigenvalues --- 0.03558 0.03622 0.04050 0.04496 0.04699 Eigenvalues --- 0.05067 0.05124 0.06314 0.07510 0.08830 Eigenvalues --- 0.08868 0.10227 0.11259 0.11266 0.11275 Eigenvalues --- 0.11284 0.11540 0.11545 0.11610 0.11617 Eigenvalues --- 0.11726 0.11766 0.11775 0.12122 0.12158 Eigenvalues --- 0.12168 0.12180 0.12192 0.12202 0.12265 Eigenvalues --- 0.12266 0.12275 0.12284 0.12940 0.12961 Eigenvalues --- 0.13101 0.13127 0.13247 0.13266 0.13308 Eigenvalues --- 0.13356 0.13396 0.13508 0.13564 0.13738 Eigenvalues --- 0.13844 0.13911 0.13944 0.13951 0.13961 Eigenvalues --- 0.14027 0.14076 0.14294 0.14349 0.14452 Eigenvalues --- 0.14532 0.14937 0.14950 0.14958 0.15031 Eigenvalues --- 0.15059 0.15089 0.15175 0.15245 0.15373 Eigenvalues --- 0.15479 0.15508 0.15824 0.15849 0.15887 Eigenvalues --- 0.16087 0.16096 0.16140 0.16199 0.16224 Eigenvalues --- 0.16308 0.16551 0.16568 0.16676 0.16738 Eigenvalues --- 0.16920 0.16982 0.17045 0.17075 0.17136 Eigenvalues --- 0.17236 0.17527 0.17544 0.17729 0.17770 Eigenvalues --- 0.17838 0.17871 0.17878 0.17946 0.17986 Eigenvalues --- 0.18175 0.18213 0.18232 0.18279 0.18325 Eigenvalues --- 0.18340 0.18362 0.18372 0.18429 0.18437 Eigenvalues --- 0.18480 0.18776 0.18880 0.18974 0.19135 Eigenvalues --- 0.19348 0.19648 0.19843 0.20037 0.20190 Eigenvalues --- 0.20262 0.20294 0.20516 0.20689 0.20763 Eigenvalues --- 0.20806 0.20903 0.21035 0.21074 0.21095 Eigenvalues --- 0.21244 0.21403 0.21488 0.21546 0.21566 Eigenvalues --- 0.21700 0.21784 0.21846 0.21854 0.21981 Eigenvalues --- 0.22160 0.22207 0.22239 0.22246 0.22434 Eigenvalues --- 0.22885 0.23142 0.23216 0.23483 0.23673 Eigenvalues --- 0.23702 0.23738 0.23857 0.24007 0.24175 Eigenvalues --- 0.24450 0.24832 0.24915 0.25603 0.25689 Eigenvalues --- 0.25782 0.26021 0.26157 0.26326 0.26366 Eigenvalues --- 0.26413 0.26459 0.26532 0.26642 0.26682 Eigenvalues --- 0.26696 0.26772 0.26968 0.27011 0.27053 Eigenvalues --- 0.27198 0.27285 0.27474 0.27569 0.27826 Eigenvalues --- 0.27879 0.27904 0.28002 0.28036 0.28081 Eigenvalues --- 0.28190 0.28338 0.28365 0.28463 0.28504 Eigenvalues --- 0.28553 0.28725 0.28743 0.28746 0.28793 Eigenvalues --- 0.29535 0.29589 0.29682 0.29830 0.29836 Eigenvalues --- 0.30216 0.30233 0.30258 0.30523 0.30547 Eigenvalues --- 0.30709 0.31259 0.31523 0.31751 0.32005 Eigenvalues --- 0.32190 0.32204 0.32223 0.32586 0.32623 Eigenvalues --- 0.32825 0.32983 0.33089 0.33166 0.33236 Eigenvalues --- 0.33788 0.33943 0.33966 0.34020 0.34057 Eigenvalues --- 0.34604 0.34646 0.34648 0.34934 0.35093 Eigenvalues --- 0.35300 0.35436 0.35506 0.35536 0.35578 Eigenvalues --- 0.35845 0.36105 0.36112 0.36116 0.36164 Eigenvalues --- 0.36179 0.36180 0.36193 0.36295 0.36374 Eigenvalues --- 0.36375 0.36407 0.36410 0.36427 0.36449 Eigenvalues --- 0.36452 0.36572 0.36583 0.36600 0.36608 Eigenvalues --- 0.36707 0.36864 0.37001 0.37014 0.37629 Eigenvalues --- 0.37761 0.37783 0.37873 0.38259 0.38499 Eigenvalues --- 0.38546 0.38604 0.38627 0.38680 0.38826 Eigenvalues --- 0.38904 0.39100 0.39144 0.39452 0.39522 Eigenvalues --- 0.39592 0.39676 0.39708 0.39971 0.40165 Eigenvalues --- 0.40264 0.40341 0.40780 0.40830 0.40882 Eigenvalues --- 0.40980 0.41010 0.41072 0.41145 0.41153 Eigenvalues --- 0.41303 0.41314 0.41322 0.41589 0.41746 Eigenvalues --- 0.41774 0.41785 0.41925 0.41961 0.42716 Eigenvalues --- 0.42977 0.43009 0.43150 0.43198 0.43292 Eigenvalues --- 0.43325 0.43460 0.43545 0.45052 0.45962 Eigenvalues --- 0.48295 0.48307 0.48369 0.48400 0.49475 Eigenvalues --- 0.49679 0.49687 0.49762 0.49777 0.49789 Eigenvectors required to have negative eigenvalues: R207 R206 R209 D390 D260 1 -0.52130 -0.44423 0.40061 0.25394 -0.25390 D394 D256 A398 R205 D255 1 0.25076 -0.23367 -0.16393 0.14333 0.08365 RFO step: Lambda0=8.476948449D-10 Lambda=-8.99101500D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75065 -0.00001 0.00000 -0.00003 -0.00003 2.75062 R2 2.67473 0.00000 0.00000 0.00001 0.00001 2.67473 R3 2.69934 0.00000 0.00000 0.00002 0.00002 2.69936 R4 2.67672 0.00000 0.00000 0.00002 0.00002 2.67674 R5 2.71381 0.00000 0.00000 0.00000 0.00000 2.71382 R6 2.71496 0.00000 0.00000 -0.00002 -0.00002 2.71493 R7 2.69905 0.00000 0.00000 0.00002 0.00002 2.69908 R8 2.71016 0.00000 0.00000 -0.00001 -0.00001 2.71015 R9 2.67608 0.00000 0.00000 -0.00001 -0.00001 2.67608 R10 2.70115 0.00000 0.00000 0.00001 0.00001 2.70115 R11 2.67956 0.00000 0.00000 -0.00001 -0.00001 2.67955 R12 2.69881 0.00000 0.00000 0.00001 0.00001 2.69882 R13 2.71436 0.00000 0.00000 -0.00002 -0.00002 2.71434 R14 2.67966 0.00000 0.00000 0.00000 0.00000 2.67966 R15 2.71234 0.00000 0.00000 -0.00001 -0.00001 2.71233 R16 2.67978 0.00000 0.00000 0.00000 0.00000 2.67979 R17 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R18 2.70596 0.00000 0.00000 -0.00001 -0.00001 2.70595 R19 2.70042 0.00000 0.00000 0.00000 0.00000 2.70043 R20 2.70626 0.00000 0.00000 0.00000 0.00000 2.70625 R21 2.70625 0.00000 0.00000 0.00000 0.00000 2.70626 R22 2.68603 0.00000 0.00000 0.00000 0.00000 2.68603 R23 2.68052 0.00000 0.00000 0.00000 0.00000 2.68052 R24 2.74867 -0.00001 0.00000 -0.00004 -0.00004 2.74863 R25 2.67824 0.00000 0.00000 0.00001 0.00001 2.67825 R26 2.69819 0.00000 0.00000 0.00002 0.00002 2.69821 R27 2.67661 0.00000 0.00000 0.00002 0.00002 2.67662 R28 2.71522 0.00000 0.00000 -0.00001 -0.00001 2.71522 R29 2.71564 0.00000 0.00000 -0.00002 -0.00002 2.71562 R30 2.70097 0.00000 0.00000 0.00001 0.00001 2.70098 R31 2.71300 0.00000 0.00000 -0.00001 -0.00001 2.71299 R32 2.67555 0.00000 0.00000 -0.00001 -0.00001 2.67554 R33 2.69459 0.00000 0.00000 0.00001 0.00001 2.69460 R34 2.69207 0.00001 0.00000 0.00003 0.00003 2.69211 R35 2.71080 0.00000 0.00000 -0.00003 -0.00003 2.71077 R36 2.69126 0.00000 0.00000 0.00000 0.00000 2.69126 R37 2.67465 0.00000 0.00000 0.00001 0.00001 2.67465 R38 2.70988 0.00000 0.00000 0.00001 0.00001 2.70989 R39 2.70926 0.00000 0.00000 -0.00002 -0.00002 2.70924 R40 2.70362 0.00000 0.00000 -0.00001 -0.00001 2.70361 R41 2.68393 0.00000 0.00000 -0.00001 -0.00001 2.68392 R42 2.70361 0.00000 0.00000 0.00000 0.00000 2.70361 R43 2.70595 0.00000 0.00000 0.00000 0.00000 2.70595 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.67979 0.00000 0.00000 0.00000 0.00000 2.67978 R46 2.68052 0.00000 0.00000 0.00000 0.00000 2.68052 R47 2.71413 0.00000 0.00000 0.00001 0.00001 2.71414 R48 2.70063 0.00000 0.00000 -0.00001 -0.00001 2.70062 R49 2.74680 0.00000 0.00000 -0.00002 -0.00002 2.74678 R50 2.67792 0.00000 0.00000 0.00001 0.00001 2.67792 R51 2.70124 0.00000 0.00000 0.00001 0.00001 2.70125 R52 2.68012 0.00000 0.00000 0.00000 0.00000 2.68011 R53 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R54 2.71101 0.00000 0.00000 -0.00001 -0.00001 2.71101 R55 2.69979 0.00000 0.00000 0.00002 0.00002 2.69982 R56 2.71185 0.00000 0.00000 -0.00003 -0.00003 2.71183 R57 2.68244 -0.00001 0.00000 -0.00002 -0.00002 2.68242 R58 2.69668 0.00001 0.00000 0.00003 0.00003 2.69671 R59 2.69419 0.00000 0.00000 0.00001 0.00001 2.69420 R60 2.74084 -0.00002 0.00000 -0.00012 -0.00012 2.74072 R61 2.68549 0.00002 0.00000 0.00007 0.00007 2.68556 R62 2.66601 0.00002 0.00000 0.00008 0.00008 2.66610 R63 2.68679 0.00000 0.00000 0.00005 0.00005 2.68684 R64 2.80245 -0.00003 0.00000 -0.00012 -0.00012 2.80233 R65 2.71355 -0.00001 0.00000 -0.00003 -0.00003 2.71352 R66 2.67950 0.00000 0.00000 0.00001 0.00001 2.67952 R67 2.71352 -0.00001 0.00000 0.00000 0.00000 2.71353 R68 2.70923 0.00000 0.00000 0.00001 0.00001 2.70924 R69 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R70 2.67465 0.00000 0.00000 -0.00001 -0.00001 2.67465 R71 2.67965 0.00000 0.00000 0.00000 0.00000 2.67966 R72 2.71435 0.00000 0.00000 0.00000 0.00000 2.71435 R73 2.69882 0.00000 0.00000 -0.00001 -0.00001 2.69881 R74 2.70043 0.00000 0.00000 -0.00001 -0.00001 2.70042 R75 2.71150 0.00000 0.00000 0.00000 0.00000 2.71150 R76 2.67624 0.00000 0.00000 0.00000 0.00000 2.67624 R77 2.74639 0.00000 0.00000 -0.00001 -0.00001 2.74638 R78 2.67790 0.00000 0.00000 0.00000 0.00000 2.67790 R79 2.70119 0.00000 0.00000 0.00001 0.00001 2.70120 R80 2.67770 0.00000 0.00000 0.00000 0.00000 2.67770 R81 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R82 2.71213 0.00000 0.00000 -0.00001 -0.00001 2.71213 R83 2.70147 0.00000 0.00000 0.00001 0.00001 2.70148 R84 2.71059 0.00000 0.00000 -0.00001 -0.00001 2.71058 R85 2.67666 0.00000 0.00000 -0.00001 -0.00001 2.67665 R86 2.70041 0.00000 0.00000 0.00001 0.00001 2.70042 R87 2.69909 0.00000 0.00000 0.00001 0.00001 2.69909 R88 2.71269 -0.00001 0.00000 -0.00002 -0.00002 2.71267 R89 2.67965 0.00000 0.00000 0.00001 0.00001 2.67967 R90 2.68101 0.00000 0.00000 0.00000 0.00000 2.68101 R91 2.70464 0.00000 0.00000 0.00000 0.00000 2.70464 R92 2.70751 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2.71697 R111 2.70132 0.00000 0.00000 0.00001 0.00001 2.70132 R112 2.71150 0.00000 0.00000 0.00000 0.00000 2.71150 R113 2.67624 0.00000 0.00000 -0.00001 -0.00001 2.67624 R114 2.70062 0.00000 0.00000 0.00001 0.00001 2.70063 R115 2.71415 0.00000 0.00000 -0.00001 -0.00001 2.71414 R116 2.67988 0.00000 0.00000 0.00000 0.00000 2.67989 R117 2.71104 0.00000 0.00000 0.00000 0.00000 2.71105 R118 2.70608 0.00000 0.00000 0.00000 0.00000 2.70609 R119 2.70385 0.00000 0.00000 -0.00001 -0.00001 2.70384 R120 2.68246 0.00000 0.00000 0.00000 0.00000 2.68246 R121 2.70384 0.00000 0.00000 0.00000 0.00000 2.70384 R122 2.70749 0.00000 0.00000 0.00000 0.00000 2.70749 R123 2.70465 -0.00001 0.00000 -0.00002 -0.00002 2.70463 R124 2.68101 0.00000 0.00000 0.00000 0.00000 2.68101 R125 2.68553 0.00001 0.00000 0.00000 0.00000 2.68554 R126 2.74072 0.00000 0.00000 0.00003 0.00003 2.74075 R127 2.69420 0.00000 0.00000 -0.00001 -0.00001 2.69419 R128 2.69226 0.00001 0.00000 0.00003 0.00003 2.69229 R129 2.69462 0.00000 0.00000 -0.00002 -0.00002 2.69460 R130 2.67554 0.00000 0.00000 0.00001 0.00001 2.67555 R131 2.71299 0.00000 0.00000 0.00001 0.00001 2.71300 R132 2.71493 0.00000 0.00000 0.00001 0.00001 2.71494 R133 2.71383 0.00000 0.00000 -0.00001 -0.00001 2.71381 R134 2.67674 0.00000 0.00000 0.00000 0.00000 2.67674 R135 2.67955 0.00000 0.00000 0.00000 0.00000 2.67955 R136 2.70608 0.00000 0.00000 0.00001 0.00001 2.70609 R137 2.71105 0.00000 0.00000 0.00000 0.00000 2.71105 R138 2.67989 0.00000 0.00000 0.00000 0.00000 2.67989 R139 2.67967 0.00000 0.00000 0.00000 0.00000 2.67966 R140 2.71267 0.00000 0.00000 0.00001 0.00001 2.71268 R141 2.69910 0.00000 0.00000 -0.00001 -0.00001 2.69909 R142 2.69672 0.00000 0.00000 -0.00002 -0.00002 2.69670 R143 2.68242 0.00000 0.00000 0.00000 0.00000 2.68242 R144 2.71183 0.00000 0.00000 0.00000 0.00000 2.71183 R145 2.71562 0.00000 0.00000 0.00001 0.00001 2.71562 R146 2.71522 0.00000 0.00000 -0.00001 -0.00001 2.71521 R147 2.67662 0.00000 0.00000 0.00000 0.00000 2.67662 R148 2.67474 0.00000 0.00000 -0.00001 -0.00001 2.67473 R149 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R150 2.67666 0.00000 0.00000 0.00000 0.00000 2.67666 R151 2.71058 0.00000 0.00000 0.00000 0.00000 2.71059 R152 2.71101 0.00000 0.00000 0.00000 0.00000 2.71101 R153 2.71781 0.00000 0.00000 -0.00001 -0.00001 2.71780 R154 2.68012 0.00000 0.00000 0.00000 0.00000 2.68012 R155 2.67825 0.00000 0.00000 -0.00001 -0.00001 2.67825 R156 2.71212 0.00000 0.00000 0.00000 0.00000 2.71213 R157 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R158 2.67770 0.00000 0.00000 0.00000 0.00000 2.67770 R159 2.67792 0.00000 0.00000 0.00000 0.00000 2.67792 R160 2.75062 0.00000 0.00000 0.00002 0.00002 2.75063 R161 2.69936 0.00000 0.00000 -0.00001 -0.00001 2.69935 R162 2.69908 0.00000 0.00000 -0.00001 -0.00001 2.69907 R163 2.74658 0.00000 0.00000 0.00000 0.00000 2.74659 R164 2.69850 0.00000 0.00000 -0.00001 -0.00001 2.69849 R165 2.70132 0.00000 0.00000 -0.00001 -0.00001 2.70132 R166 2.74638 0.00000 0.00000 0.00001 0.00001 2.74638 R167 2.70120 0.00000 0.00000 -0.00001 -0.00001 2.70119 R168 2.70148 0.00000 0.00000 0.00000 0.00000 2.70147 R169 2.74679 0.00000 0.00000 0.00001 0.00001 2.74679 R170 2.70125 0.00000 0.00000 -0.00001 -0.00001 2.70125 R171 2.69982 0.00000 0.00000 -0.00001 -0.00001 2.69981 R172 2.74864 0.00000 0.00000 0.00001 0.00001 2.74864 R173 2.69821 0.00000 0.00000 -0.00001 -0.00001 2.69820 R174 2.70099 0.00000 0.00000 -0.00001 -0.00001 2.70098 R175 2.05151 0.00000 0.00000 0.00000 0.00000 2.05150 R176 2.59665 0.00000 0.00000 -0.00001 -0.00001 2.59665 R177 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 R178 2.59852 0.00000 0.00000 -0.00002 -0.00002 2.59851 R179 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 R180 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 R181 2.59680 0.00000 0.00000 -0.00001 -0.00001 2.59679 R182 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R183 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R184 2.59844 0.00000 0.00000 -0.00002 -0.00002 2.59843 R185 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R186 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R187 2.59776 0.00000 0.00000 -0.00001 -0.00001 2.59775 R188 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 R189 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R190 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 R191 2.59775 0.00000 0.00000 0.00000 0.00000 2.59775 R192 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R193 2.59842 0.00000 0.00000 0.00001 0.00001 2.59843 R194 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R195 2.59850 0.00000 0.00000 0.00001 0.00001 2.59851 R196 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R197 2.59679 0.00000 0.00000 0.00000 0.00000 2.59679 R198 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 R199 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 R200 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R201 2.59665 0.00000 0.00000 0.00000 0.00000 2.59665 R202 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 R203 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R204 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0.00000 0.00000 -0.00020 -0.00020 -3.14146 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-4.453132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4556 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4154 -DE/DX = 0.0 ! ! R3 R(1,125) 1.4284 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4165 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4361 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4367 -DE/DX = 0.0 ! ! R7 R(3,127) 1.4283 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4342 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4161 -DE/DX = 0.0 ! ! R10 R(4,20) 1.4294 -DE/DX = 0.0 ! ! R11 R(5,62) 1.418 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4281 -DE/DX = 0.0 ! ! R13 R(6,9) 1.4364 -DE/DX = 0.0 ! ! R14 R(6,22) 1.418 -DE/DX = 0.0 ! ! R15 R(7,63) 1.4353 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4181 -DE/DX = 0.0 ! ! R17 R(8,11) 1.4354 -DE/DX = 0.0 ! ! R18 R(8,24) 1.4319 -DE/DX = 0.0 ! ! R19 R(9,65) 1.429 -DE/DX = 0.0 ! ! R20 R(10,11) 1.4321 -DE/DX = 0.0 ! ! R21 R(10,26) 1.4321 -DE/DX = 0.0 ! ! R22 R(10,83) 1.4214 -DE/DX = 0.0 ! ! R23 R(11,67) 1.4185 -DE/DX = 0.0 ! ! R24 R(12,14) 1.4545 -DE/DX = 0.0 ! ! R25 R(12,31) 1.4173 -DE/DX = 0.0 ! ! R26 R(12,121) 1.4278 -DE/DX = 0.0 ! ! R27 R(13,14) 1.4164 -DE/DX = 0.0 ! ! R28 R(13,16) 1.4368 -DE/DX = 0.0 ! ! R29 R(13,33) 1.4371 -DE/DX = 0.0 ! ! R30 R(14,123) 1.4293 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4357 -DE/DX = 0.0 ! ! R32 R(15,18) 1.4158 -DE/DX = 0.0 ! ! R33 R(15,35) 1.4259 -DE/DX = 0.0 ! ! R34 R(17,18) 1.4246 -DE/DX = 0.0 ! ! R35 R(17,20) 1.4345 -DE/DX = 0.0 ! ! R36 R(17,37) 1.4242 -DE/DX = 0.0 ! ! R37 R(19,20) 1.4154 -DE/DX = 0.0 ! ! R38 R(19,22) 1.434 -DE/DX = 0.0 ! ! R39 R(19,39) 1.4337 -DE/DX = 0.0 ! ! R40 R(21,22) 1.4307 -DE/DX = 0.0 ! ! R41 R(21,24) 1.4203 -DE/DX = 0.0 ! ! R42 R(21,41) 1.4307 -DE/DX = 0.0 ! ! R43 R(23,24) 1.4319 -DE/DX = 0.0 ! ! R44 R(23,26) 1.4354 -DE/DX = 0.0 ! ! R45 R(23,43) 1.4181 -DE/DX = 0.0 ! ! R46 R(25,26) 1.4185 -DE/DX = 0.0 ! ! R47 R(25,92) 1.4363 -DE/DX = 0.0 ! ! R48 R(25,97) 1.4291 -DE/DX = 0.0 ! ! R49 R(27,29) 1.4535 -DE/DX = 0.0 ! ! R50 R(27,48) 1.4171 -DE/DX = 0.0 ! ! R51 R(27,117) 1.4294 -DE/DX = 0.0 ! ! R52 R(28,29) 1.4183 -DE/DX = 0.0 ! ! R53 R(28,31) 1.4382 -DE/DX = 0.0 ! ! R54 R(28,50) 1.4346 -DE/DX = 0.0 ! ! R55 R(29,119) 1.4287 -DE/DX = 0.0 ! ! R56 R(30,31) 1.435 -DE/DX = 0.0 ! ! R57 R(30,33) 1.4195 -DE/DX = 0.0 ! ! R58 R(30,52) 1.427 -DE/DX = 0.0 ! ! R59 R(32,33) 1.4257 -DE/DX = 0.0 ! ! R60 R(32,35) 1.4504 -DE/DX = 0.0 ! ! R61 R(32,53) 1.4211 -DE/DX = 0.0 ! ! R62 R(34,35) 1.4108 -DE/DX = 0.0 ! ! R63 R(34,37) 1.4218 -DE/DX = 0.0 ! ! R64 R(34,150) 1.483 -DE/DX = 0.0 ! ! R65 R(36,37) 1.4359 -DE/DX = 0.0 ! ! R66 R(36,39) 1.4179 -DE/DX = 0.0 ! ! R67 R(36,56) 1.4359 -DE/DX = 0.0 ! ! R68 R(38,39) 1.4337 -DE/DX = 0.0 ! ! R69 R(38,41) 1.434 -DE/DX = 0.0 ! ! R70 R(38,58) 1.4154 -DE/DX = 0.0 ! ! R71 R(40,41) 1.418 -DE/DX = 0.0 ! ! R72 R(40,43) 1.4364 -DE/DX = 0.0 ! ! R73 R(40,60) 1.4282 -DE/DX = 0.0 ! ! R74 R(42,43) 1.429 -DE/DX = 0.0 ! ! R75 R(42,61) 1.4349 -DE/DX = 0.0 ! ! R76 R(42,97) 1.4162 -DE/DX = 0.0 ! ! R77 R(44,46) 1.4533 -DE/DX = 0.0 ! ! R78 R(44,66) 1.4171 -DE/DX = 0.0 ! ! R79 R(44,113) 1.4294 -DE/DX = 0.0 ! ! R80 R(45,46) 1.417 -DE/DX = 0.0 ! ! R81 R(45,48) 1.438 -DE/DX = 0.0 ! ! R82 R(45,68) 1.4352 -DE/DX = 0.0 ! ! R83 R(46,115) 1.4296 -DE/DX = 0.0 ! ! R84 R(47,48) 1.4344 -DE/DX = 0.0 ! ! R85 R(47,50) 1.4164 -DE/DX = 0.0 ! ! R86 R(47,70) 1.429 -DE/DX = 0.0 ! ! R87 R(49,50) 1.4283 -DE/DX = 0.0 ! ! R88 R(49,52) 1.4355 -DE/DX = 0.0 ! ! R89 R(49,72) 1.418 -DE/DX = 0.0 ! ! R90 R(51,52) 1.4187 -DE/DX = 0.0 ! ! R91 R(51,53) 1.4312 -DE/DX = 0.0 ! ! R92 R(51,74) 1.4328 -DE/DX = 0.0 ! ! R93 R(53,149) 1.4248 -DE/DX = 0.0 ! ! R94 R(54,56) 1.4218 -DE/DX = 0.0 ! ! R95 R(54,78) 1.4108 -DE/DX = 0.0 ! ! R96 R(54,150) 1.4829 -DE/DX = 0.0 ! ! R97 R(55,56) 1.4241 -DE/DX = 0.0 ! ! R98 R(55,58) 1.4345 -DE/DX = 0.0 ! ! R99 R(55,80) 1.4246 -DE/DX = 0.0 ! ! R100 R(57,58) 1.4294 -DE/DX = 0.0 ! ! R101 R(57,60) 1.4161 -DE/DX = 0.0 ! ! R102 R(57,81) 1.4341 -DE/DX = 0.0 ! ! R103 R(59,60) 1.4353 -DE/DX = 0.0 ! ! R104 R(59,61) 1.4378 -DE/DX = 0.0 ! ! R105 R(59,102) 1.4168 -DE/DX = 0.0 ! ! R106 R(61,103) 1.4171 -DE/DX = 0.0 ! ! R107 R(62,64) 1.4534 -DE/DX = 0.0 ! ! R108 R(62,111) 1.428 -DE/DX = 0.0 ! ! R109 R(63,64) 1.4168 -DE/DX = 0.0 ! ! R110 R(63,66) 1.4378 -DE/DX = 0.0 ! ! R111 R(64,109) 1.4295 -DE/DX = 0.0 ! ! R112 R(65,66) 1.4349 -DE/DX = 0.0 ! ! R113 R(65,68) 1.4162 -DE/DX = 0.0 ! ! R114 R(67,68) 1.4291 -DE/DX = 0.0 ! ! R115 R(67,70) 1.4363 -DE/DX = 0.0 ! ! R116 R(69,70) 1.4181 -DE/DX = 0.0 ! ! R117 R(69,72) 1.4346 -DE/DX = 0.0 ! ! R118 R(69,83) 1.432 -DE/DX = 0.0 ! ! R119 R(71,72) 1.4308 -DE/DX = 0.0 ! ! R120 R(71,74) 1.4195 -DE/DX = 0.0 ! ! R121 R(71,85) 1.4308 -DE/DX = 0.0 ! ! R122 R(73,74) 1.4327 -DE/DX = 0.0 ! ! R123 R(73,76) 1.4312 -DE/DX = 0.0 ! ! R124 R(73,87) 1.4187 -DE/DX = 0.0 ! ! R125 R(75,76) 1.4211 -DE/DX = 0.0 ! ! R126 R(75,78) 1.4503 -DE/DX = 0.0 ! ! R127 R(75,89) 1.4257 -DE/DX = 0.0 ! ! R128 R(76,149) 1.4247 -DE/DX = 0.0 ! ! R129 R(77,78) 1.4259 -DE/DX = 0.0 ! ! R130 R(77,80) 1.4158 -DE/DX = 0.0 ! ! R131 R(77,90) 1.4357 -DE/DX = 0.0 ! ! R132 R(79,80) 1.4367 -DE/DX = 0.0 ! ! R133 R(79,81) 1.4361 -DE/DX = 0.0 ! ! R134 R(79,100) 1.4165 -DE/DX = 0.0 ! ! R135 R(81,101) 1.418 -DE/DX = 0.0 ! ! R136 R(82,83) 1.432 -DE/DX = 0.0 ! ! R137 R(82,85) 1.4346 -DE/DX = 0.0 ! ! R138 R(82,92) 1.4181 -DE/DX = 0.0 ! ! R139 R(84,85) 1.418 -DE/DX = 0.0 ! ! R140 R(84,87) 1.4355 -DE/DX = 0.0 ! ! R141 R(84,94) 1.4283 -DE/DX = 0.0 ! ! R142 R(86,87) 1.427 -DE/DX = 0.0 ! ! R143 R(86,89) 1.4195 -DE/DX = 0.0 ! ! R144 R(86,95) 1.435 -DE/DX = 0.0 ! ! R145 R(88,89) 1.437 -DE/DX = 0.0 ! ! R146 R(88,90) 1.4368 -DE/DX = 0.0 ! ! R147 R(88,108) 1.4164 -DE/DX = 0.0 ! ! R148 R(90,99) 1.4154 -DE/DX = 0.0 ! ! R149 R(91,92) 1.429 -DE/DX = 0.0 ! ! R150 R(91,94) 1.4164 -DE/DX = 0.0 ! ! R151 R(91,98) 1.4344 -DE/DX = 0.0 ! ! R152 R(93,94) 1.4346 -DE/DX = 0.0 ! ! R153 R(93,95) 1.4382 -DE/DX = 0.0 ! ! R154 R(93,106) 1.4183 -DE/DX = 0.0 ! ! R155 R(95,107) 1.4173 -DE/DX = 0.0 ! ! R156 R(96,97) 1.4352 -DE/DX = 0.0 ! ! R157 R(96,98) 1.438 -DE/DX = 0.0 ! ! R158 R(96,104) 1.417 -DE/DX = 0.0 ! ! R159 R(98,105) 1.4171 -DE/DX = 0.0 ! ! R160 R(99,100) 1.4556 -DE/DX = 0.0 ! ! R161 R(99,129) 1.4284 -DE/DX = 0.0 ! ! R162 R(100,133) 1.4283 -DE/DX = 0.0 ! ! R163 R(101,102) 1.4534 -DE/DX = 0.0 ! ! R164 R(101,137) 1.428 -DE/DX = 0.0 ! ! R165 R(102,141) 1.4295 -DE/DX = 0.0 ! ! R166 R(103,104) 1.4533 -DE/DX = 0.0 ! ! R167 R(103,143) 1.4294 -DE/DX = 0.0 ! ! R168 R(104,139) 1.4296 -DE/DX = 0.0 ! ! R169 R(105,106) 1.4535 -DE/DX = 0.0 ! ! R170 R(105,135) 1.4294 -DE/DX = 0.0 ! ! R171 R(106,131) 1.4287 -DE/DX = 0.0 ! ! R172 R(107,108) 1.4545 -DE/DX = 0.0 ! ! R173 R(107,147) 1.4278 -DE/DX = 0.0 ! ! R174 R(108,145) 1.4293 -DE/DX = 0.0 ! ! R175 R(109,110) 1.0856 -DE/DX = 0.0 ! ! R176 R(109,113) 1.3741 -DE/DX = 0.0 ! ! R177 R(111,112) 1.0858 -DE/DX = 0.0 ! ! R178 R(111,127) 1.3751 -DE/DX = 0.0 ! ! R179 R(113,114) 1.0857 -DE/DX = 0.0 ! ! R180 R(115,116) 1.0856 -DE/DX = 0.0 ! ! R181 R(115,117) 1.3742 -DE/DX = 0.0 ! ! R182 R(117,118) 1.0856 -DE/DX = 0.0 ! ! R183 R(119,120) 1.0855 -DE/DX = 0.0 ! ! R184 R(119,121) 1.375 -DE/DX = 0.0 ! ! R185 R(121,122) 1.0859 -DE/DX = 0.0 ! ! R186 R(123,124) 1.0856 -DE/DX = 0.0 ! ! R187 R(123,125) 1.3747 -DE/DX = 0.0 ! ! R188 R(125,126) 1.0857 -DE/DX = 0.0 ! ! R189 R(127,128) 1.0856 -DE/DX = 0.0 ! ! R190 R(129,130) 1.0857 -DE/DX = 0.0 ! ! R191 R(129,145) 1.3747 -DE/DX = 0.0 ! ! R192 R(131,132) 1.0855 -DE/DX = 0.0 ! ! R193 R(131,147) 1.375 -DE/DX = 0.0 ! ! R194 R(133,134) 1.0856 -DE/DX = 0.0 ! ! R195 R(133,137) 1.3751 -DE/DX = 0.0 ! ! R196 R(135,136) 1.0856 -DE/DX = 0.0 ! ! R197 R(135,139) 1.3742 -DE/DX = 0.0 ! ! R198 R(137,138) 1.0858 -DE/DX = 0.0 ! ! R199 R(139,140) 1.0856 -DE/DX = 0.0 ! ! R200 R(141,142) 1.0856 -DE/DX = 0.0 ! ! R201 R(141,143) 1.3741 -DE/DX = 0.0 ! ! R202 R(143,144) 1.0857 -DE/DX = 0.0 ! ! R203 R(145,146) 1.0856 -DE/DX = 0.0 ! ! R204 R(147,148) 1.0859 -DE/DX = 0.0 ! ! R205 R(149,150) 1.5672 -DE/DX = 0.0 ! ! R206 R(149,152) 1.4577 -DE/DX = 0.0 ! ! R207 R(150,151) 1.4186 -DE/DX = 0.0 ! ! R208 R(150,152) 1.3053 -DE/DX = 0.0 ! ! R209 R(151,152) 1.054 -DE/DX = 0.0 ! ! A1 A(3,1,16) 117.947 -DE/DX = 0.0 ! ! A2 A(3,1,125) 122.018 -DE/DX = 0.0 ! ! A3 A(16,1,125) 116.5023 -DE/DX = 0.0 ! ! A4 A(3,2,5) 119.4541 -DE/DX = 0.0 ! ! A5 A(3,2,18) 119.7701 -DE/DX = 0.0 ! ! A6 A(5,2,18) 118.0982 -DE/DX = 0.0 ! ! A7 A(1,3,2) 118.0502 -DE/DX = 0.0 ! ! A8 A(1,3,127) 122.1195 -DE/DX = 0.0 ! ! A9 A(2,3,127) 116.5426 -DE/DX = 0.0 ! ! A10 A(5,4,7) 118.464 -DE/DX = 0.0 ! ! A11 A(5,4,20) 119.9731 -DE/DX = 0.0 ! ! A12 A(7,4,20) 118.8417 -DE/DX = 0.0 ! ! A13 A(2,5,4) 118.1017 -DE/DX = 0.0 ! ! A14 A(2,5,62) 119.4167 -DE/DX = 0.0 ! ! A15 A(4,5,62) 119.8638 -DE/DX = 0.0 ! ! A16 A(7,6,9) 118.3043 -DE/DX = 0.0 ! ! A17 A(7,6,22) 119.4385 -DE/DX = 0.0 ! ! A18 A(9,6,22) 118.6387 -DE/DX = 0.0 ! ! A19 A(4,7,6) 118.8799 -DE/DX = 0.0 ! ! A20 A(4,7,63) 118.4806 -DE/DX = 0.0 ! ! A21 A(6,7,63) 119.9344 -DE/DX = 0.0 ! ! A22 A(9,8,11) 118.6343 -DE/DX = 0.0 ! ! A23 A(9,8,24) 119.386 -DE/DX = 0.0 ! ! A24 A(11,8,24) 118.3628 -DE/DX = 0.0 ! ! A25 A(6,9,8) 118.7198 -DE/DX = 0.0 ! ! A26 A(6,9,65) 118.1573 -DE/DX = 0.0 ! ! A27 A(8,9,65) 119.5024 -DE/DX = 0.0 ! ! A28 A(11,10,26) 119.6381 -DE/DX = 0.0 ! ! A29 A(11,10,83) 118.6173 -DE/DX = 0.0 ! ! A30 A(26,10,83) 118.6173 -DE/DX = 0.0 ! ! A31 A(8,11,10) 118.3579 -DE/DX = 0.0 ! ! A32 A(8,11,67) 118.5865 -DE/DX = 0.0 ! ! A33 A(10,11,67) 119.527 -DE/DX = 0.0 ! ! A34 A(14,12,31) 117.5863 -DE/DX = 0.0 ! ! A35 A(14,12,121) 122.1238 -DE/DX = 0.0 ! ! A36 A(31,12,121) 116.74 -DE/DX = 0.0 ! ! A37 A(14,13,16) 119.1592 -DE/DX = 0.0 ! ! A38 A(14,13,33) 120.1066 -DE/DX = 0.0 ! ! A39 A(16,13,33) 117.7404 -DE/DX = 0.0 ! ! A40 A(12,14,13) 118.1777 -DE/DX = 0.0 ! ! A41 A(12,14,123) 122.0411 -DE/DX = 0.0 ! ! A42 A(13,14,123) 116.4843 -DE/DX = 0.0 ! ! A43 A(16,15,18) 118.4633 -DE/DX = 0.0 ! ! A44 A(16,15,35) 120.0051 -DE/DX = 0.0 ! ! A45 A(18,15,35) 119.0388 -DE/DX = 0.0 ! ! A46 A(1,16,13) 119.63 -DE/DX = 0.0 ! ! A47 A(1,16,15) 119.7193 -DE/DX = 0.0 ! ! A48 A(13,16,15) 117.9703 -DE/DX = 0.0 ! ! A49 A(18,17,20) 118.1557 -DE/DX = 0.0 ! ! A50 A(18,17,37) 119.4567 -DE/DX = 0.0 ! ! A51 A(20,17,37) 119.2135 -DE/DX = 0.0 ! ! A52 A(2,18,15) 118.4669 -DE/DX = 0.0 ! ! A53 A(2,18,17) 120.2286 -DE/DX = 0.0 ! ! A54 A(15,18,17) 118.6735 -DE/DX = 0.0 ! ! A55 A(20,19,22) 118.648 -DE/DX = 0.0 ! ! A56 A(20,19,39) 119.2743 -DE/DX = 0.0 ! ! A57 A(22,19,39) 118.6878 -DE/DX = 0.0 ! ! A58 A(4,20,17) 118.4788 -DE/DX = 0.0 ! ! A59 A(4,20,19) 119.5391 -DE/DX = 0.0 ! ! A60 A(17,20,19) 118.7365 -DE/DX = 0.0 ! ! A61 A(22,21,24) 118.8324 -DE/DX = 0.0 ! ! A62 A(22,21,41) 119.3025 -DE/DX = 0.0 ! ! A63 A(24,21,41) 118.8327 -DE/DX = 0.0 ! ! A64 A(6,22,19) 118.7869 -DE/DX = 0.0 ! ! A65 A(6,22,21) 119.3439 -DE/DX = 0.0 ! ! A66 A(19,22,21) 118.5899 -DE/DX = 0.0 ! ! A67 A(24,23,26) 118.3629 -DE/DX = 0.0 ! ! A68 A(24,23,43) 119.386 -DE/DX = 0.0 ! ! A69 A(26,23,43) 118.6342 -DE/DX = 0.0 ! ! A70 A(8,24,21) 118.6805 -DE/DX = 0.0 ! ! A71 A(8,24,23) 119.587 -DE/DX = 0.0 ! ! A72 A(21,24,23) 118.6804 -DE/DX = 0.0 ! ! A73 A(26,25,92) 118.6488 -DE/DX = 0.0 ! ! A74 A(26,25,97) 119.5352 -DE/DX = 0.0 ! ! A75 A(92,25,97) 118.0861 -DE/DX = 0.0 ! ! A76 A(10,26,23) 118.3579 -DE/DX = 0.0 ! ! A77 A(10,26,25) 119.527 -DE/DX = 0.0 ! ! A78 A(23,26,25) 118.5863 -DE/DX = 0.0 ! ! A79 A(29,27,48) 118.0958 -DE/DX = 0.0 ! ! A80 A(29,27,117) 122.037 -DE/DX = 0.0 ! ! A81 A(48,27,117) 116.5406 -DE/DX = 0.0 ! ! A82 A(29,28,31) 119.4443 -DE/DX = 0.0 ! ! A83 A(29,28,50) 119.7175 -DE/DX = 0.0 ! ! A84 A(31,28,50) 118.2735 -DE/DX = 0.0 ! ! A85 A(27,29,28) 117.9391 -DE/DX = 0.0 ! ! A86 A(27,29,119) 122.2738 -DE/DX = 0.0 ! ! A87 A(28,29,119) 116.626 -DE/DX = 0.0 ! ! A88 A(31,30,33) 118.7903 -DE/DX = 0.0 ! ! A89 A(31,30,52) 119.8107 -DE/DX = 0.0 ! ! A90 A(33,30,52) 118.5608 -DE/DX = 0.0 ! ! A91 A(12,31,28) 119.2273 -DE/DX = 0.0 ! ! A92 A(12,31,30) 119.9413 -DE/DX = 0.0 ! ! A93 A(28,31,30) 118.2901 -DE/DX = 0.0 ! ! A94 A(33,32,35) 117.7691 -DE/DX = 0.0 ! ! A95 A(33,32,53) 119.3064 -DE/DX = 0.0 ! ! A96 A(35,32,53) 117.0668 -DE/DX = 0.0 ! ! A97 A(13,33,30) 117.7462 -DE/DX = 0.0 ! ! A98 A(13,33,32) 119.8879 -DE/DX = 0.0 ! ! A99 A(30,33,32) 119.7559 -DE/DX = 0.0 ! ! A100 A(35,34,37) 119.0278 -DE/DX = 0.0 ! ! A101 A(35,34,150) 119.0631 -DE/DX = 0.0 ! ! A102 A(37,34,150) 119.3578 -DE/DX = 0.0 ! ! A103 A(15,35,32) 117.7708 -DE/DX = 0.0 ! ! A104 A(15,35,34) 118.7258 -DE/DX = 0.0 ! ! A105 A(32,35,34) 119.9767 -DE/DX = 0.0 ! ! A106 A(37,36,39) 118.5596 -DE/DX = 0.0 ! ! A107 A(37,36,56) 119.5618 -DE/DX = 0.0 ! ! A108 A(39,36,56) 118.5623 -DE/DX = 0.0 ! ! A109 A(17,37,34) 118.5982 -DE/DX = 0.0 ! ! A110 A(17,37,36) 118.8535 -DE/DX = 0.0 ! ! A111 A(34,37,36) 120.5202 -DE/DX = 0.0 ! ! A112 A(39,38,41) 118.6878 -DE/DX = 0.0 ! ! A113 A(39,38,58) 119.2738 -DE/DX = 0.0 ! ! A114 A(41,38,58) 118.6484 -DE/DX = 0.0 ! ! A115 A(19,39,36) 119.4711 -DE/DX = 0.0 ! ! A116 A(19,39,38) 118.8243 -DE/DX = 0.0 ! ! A117 A(36,39,38) 119.4706 -DE/DX = 0.0 ! ! A118 A(41,40,43) 118.639 -DE/DX = 0.0 ! ! A119 A(41,40,60) 119.4385 -DE/DX = 0.0 ! ! A120 A(43,40,60) 118.3045 -DE/DX = 0.0 ! ! A121 A(21,41,38) 118.59 -DE/DX = 0.0 ! ! A122 A(21,41,40) 119.3439 -DE/DX = 0.0 ! ! A123 A(38,41,40) 118.7864 -DE/DX = 0.0 ! ! A124 A(43,42,61) 119.9275 -DE/DX = 0.0 ! ! A125 A(43,42,97) 118.7861 -DE/DX = 0.0 ! ! A126 A(61,42,97) 118.4216 -DE/DX = 0.0 ! ! A127 A(23,43,40) 118.7199 -DE/DX = 0.0 ! ! A128 A(23,43,42) 119.5025 -DE/DX = 0.0 ! ! A129 A(40,43,42) 118.1573 -DE/DX = 0.0 ! ! A130 A(46,44,66) 117.9331 -DE/DX = 0.0 ! ! A131 A(46,44,113) 122.0854 -DE/DX = 0.0 ! ! A132 A(66,44,113) 116.5497 -DE/DX = 0.0 ! ! A133 A(46,45,48) 119.295 -DE/DX = 0.0 ! ! A134 A(46,45,68) 119.8216 -DE/DX = 0.0 ! ! A135 A(48,45,68) 118.0853 -DE/DX = 0.0 ! ! A136 A(44,46,45) 117.9601 -DE/DX = 0.0 ! ! A137 A(44,46,115) 122.0793 -DE/DX = 0.0 ! ! A138 A(45,46,115) 116.5879 -DE/DX = 0.0 ! ! A139 A(48,47,50) 118.3089 -DE/DX = 0.0 ! ! A140 A(48,47,70) 119.9559 -DE/DX = 0.0 ! ! A141 A(50,47,70) 118.8942 -DE/DX = 0.0 ! ! A142 A(27,48,45) 119.4031 -DE/DX = 0.0 ! ! A143 A(27,48,47) 119.8218 -DE/DX = 0.0 ! ! A144 A(45,48,47) 118.0225 -DE/DX = 0.0 ! ! A145 A(50,49,52) 118.1834 -DE/DX = 0.0 ! ! A146 A(50,49,72) 119.5121 -DE/DX = 0.0 ! ! A147 A(52,49,72) 118.8371 -DE/DX = 0.0 ! ! A148 A(28,50,47) 118.6914 -DE/DX = 0.0 ! ! A149 A(28,50,49) 119.8725 -DE/DX = 0.0 ! ! A150 A(47,50,49) 118.8182 -DE/DX = 0.0 ! ! A151 A(52,51,53) 119.0147 -DE/DX = 0.0 ! ! A152 A(52,51,74) 119.6664 -DE/DX = 0.0 ! ! A153 A(53,51,74) 118.5221 -DE/DX = 0.0 ! ! A154 A(30,52,49) 118.8062 -DE/DX = 0.0 ! ! A155 A(30,52,51) 119.5887 -DE/DX = 0.0 ! ! A156 A(49,52,51) 118.5437 -DE/DX = 0.0 ! ! A157 A(32,53,51) 119.0613 -DE/DX = 0.0 ! ! A158 A(32,53,149) 121.1895 -DE/DX = 0.0 ! ! A159 A(51,53,149) 117.8559 -DE/DX = 0.0 ! ! A160 A(56,54,78) 119.0234 -DE/DX = 0.0 ! ! A161 A(56,54,150) 119.3582 -DE/DX = 0.0 ! ! A162 A(78,54,150) 119.062 -DE/DX = 0.0 ! ! A163 A(56,55,58) 119.2145 -DE/DX = 0.0 ! ! A164 A(56,55,80) 119.4578 -DE/DX = 0.0 ! ! A165 A(58,55,80) 118.1541 -DE/DX = 0.0 ! ! A166 A(36,56,54) 120.52 -DE/DX = 0.0 ! ! A167 A(36,56,55) 118.8527 -DE/DX = 0.0 ! ! A168 A(54,56,55) 118.5971 -DE/DX = 0.0 ! ! A169 A(58,57,60) 118.8417 -DE/DX = 0.0 ! ! A170 A(58,57,81) 119.9734 -DE/DX = 0.0 ! ! A171 A(60,57,81) 118.4643 -DE/DX = 0.0 ! ! A172 A(38,58,55) 118.7377 -DE/DX = 0.0 ! ! A173 A(38,58,57) 119.5384 -DE/DX = 0.0 ! ! A174 A(55,58,57) 118.4795 -DE/DX = 0.0 ! ! A175 A(60,59,61) 118.0088 -DE/DX = 0.0 ! ! A176 A(60,59,102) 119.8404 -DE/DX = 0.0 ! ! A177 A(61,59,102) 119.3869 -DE/DX = 0.0 ! ! A178 A(40,60,57) 118.8801 -DE/DX = 0.0 ! ! A179 A(40,60,59) 119.9342 -DE/DX = 0.0 ! ! A180 A(57,60,59) 118.4808 -DE/DX = 0.0 ! ! A181 A(42,61,59) 118.1115 -DE/DX = 0.0 ! ! A182 A(42,61,103) 119.8004 -DE/DX = 0.0 ! ! A183 A(59,61,103) 119.2973 -DE/DX = 0.0 ! ! A184 A(5,62,64) 117.9963 -DE/DX = 0.0 ! ! A185 A(5,62,111) 116.5155 -DE/DX = 0.0 ! ! A186 A(64,62,111) 122.1523 -DE/DX = 0.0 ! ! A187 A(7,63,64) 119.8405 -DE/DX = 0.0 ! ! A188 A(7,63,66) 118.0087 -DE/DX = 0.0 ! ! A189 A(64,63,66) 119.3868 -DE/DX = 0.0 ! ! A190 A(62,64,63) 117.9956 -DE/DX = 0.0 ! ! A191 A(62,64,109) 122.1343 -DE/DX = 0.0 ! ! A192 A(63,64,109) 116.5733 -DE/DX = 0.0 ! ! A193 A(9,65,66) 119.9275 -DE/DX = 0.0 ! ! A194 A(9,65,68) 118.7862 -DE/DX = 0.0 ! ! A195 A(66,65,68) 118.4214 -DE/DX = 0.0 ! ! A196 A(44,66,63) 119.2973 -DE/DX = 0.0 ! ! A197 A(44,66,65) 119.8004 -DE/DX = 0.0 ! ! A198 A(63,66,65) 118.1114 -DE/DX = 0.0 ! ! A199 A(11,67,68) 119.5352 -DE/DX = 0.0 ! ! A200 A(11,67,70) 118.6487 -DE/DX = 0.0 ! ! A201 A(68,67,70) 118.086 -DE/DX = 0.0 ! ! A202 A(45,68,65) 118.3892 -DE/DX = 0.0 ! ! A203 A(45,68,67) 119.9572 -DE/DX = 0.0 ! ! A204 A(65,68,67) 118.8393 -DE/DX = 0.0 ! ! A205 A(70,69,72) 118.4908 -DE/DX = 0.0 ! ! A206 A(70,69,83) 119.5664 -DE/DX = 0.0 ! ! A207 A(72,69,83) 118.3606 -DE/DX = 0.0 ! ! A208 A(47,70,67) 118.3455 -DE/DX = 0.0 ! ! A209 A(47,70,69) 119.5063 -DE/DX = 0.0 ! ! A210 A(67,70,69) 118.6239 -DE/DX = 0.0 ! ! A211 A(72,71,74) 118.6282 -DE/DX = 0.0 ! ! A212 A(72,71,85) 119.7284 -DE/DX = 0.0 ! ! A213 A(74,71,85) 118.6285 -DE/DX = 0.0 ! ! A214 A(49,72,69) 118.8514 -DE/DX = 0.0 ! ! A215 A(49,72,71) 119.5323 -DE/DX = 0.0 ! ! A216 A(69,72,71) 118.4009 -DE/DX = 0.0 ! ! A217 A(74,73,76) 118.5197 -DE/DX = 0.0 ! ! A218 A(74,73,87) 119.668 -DE/DX = 0.0 ! ! A219 A(76,73,87) 119.014 -DE/DX = 0.0 ! ! A220 A(51,74,71) 118.8857 -DE/DX = 0.0 ! ! A221 A(51,74,73) 120.0911 -DE/DX = 0.0 ! ! A222 A(71,74,73) 118.8847 -DE/DX = 0.0 ! ! A223 A(76,75,78) 117.0685 -DE/DX = 0.0 ! ! A224 A(76,75,89) 119.3082 -DE/DX = 0.0 ! ! A225 A(78,75,89) 117.7726 -DE/DX = 0.0 ! ! A226 A(73,76,75) 119.0596 -DE/DX = 0.0 ! ! A227 A(73,76,149) 117.8599 -DE/DX = 0.0 ! ! A228 A(75,76,149) 121.1888 -DE/DX = 0.0 ! ! A229 A(78,77,80) 119.0372 -DE/DX = 0.0 ! ! A230 A(78,77,90) 120.0049 -DE/DX = 0.0 ! ! A231 A(80,77,90) 118.4639 -DE/DX = 0.0 ! ! A232 A(54,78,75) 119.9788 -DE/DX = 0.0 ! ! A233 A(54,78,77) 118.7263 -DE/DX = 0.0 ! ! A234 A(75,78,77) 117.7701 -DE/DX = 0.0 ! ! A235 A(80,79,81) 118.0981 -DE/DX = 0.0 ! ! A236 A(80,79,100) 119.7699 -DE/DX = 0.0 ! ! A237 A(81,79,100) 119.4533 -DE/DX = 0.0 ! ! A238 A(55,80,77) 118.6728 -DE/DX = 0.0 ! ! A239 A(55,80,79) 120.2291 -DE/DX = 0.0 ! ! A240 A(77,80,79) 118.4664 -DE/DX = 0.0 ! ! A241 A(57,81,79) 118.1012 -DE/DX = 0.0 ! ! A242 A(57,81,101) 119.864 -DE/DX = 0.0 ! ! A243 A(79,81,101) 119.4166 -DE/DX = 0.0 ! ! A244 A(83,82,85) 118.3606 -DE/DX = 0.0 ! ! A245 A(83,82,92) 119.5663 -DE/DX = 0.0 ! ! A246 A(85,82,92) 118.4907 -DE/DX = 0.0 ! ! A247 A(10,83,69) 118.733 -DE/DX = 0.0 ! ! A248 A(10,83,82) 118.7331 -DE/DX = 0.0 ! ! A249 A(69,83,82) 119.5757 -DE/DX = 0.0 ! ! A250 A(85,84,87) 118.8366 -DE/DX = 0.0 ! ! A251 A(85,84,94) 119.5123 -DE/DX = 0.0 ! ! A252 A(87,84,94) 118.1835 -DE/DX = 0.0 ! ! A253 A(71,85,82) 118.4008 -DE/DX = 0.0 ! ! A254 A(71,85,84) 119.5326 -DE/DX = 0.0 ! ! A255 A(82,85,84) 118.851 -DE/DX = 0.0 ! ! A256 A(87,86,89) 118.5604 -DE/DX = 0.0 ! ! A257 A(87,86,95) 119.8112 -DE/DX = 0.0 ! ! A258 A(89,86,95) 118.7898 -DE/DX = 0.0 ! ! A259 A(73,87,84) 118.5435 -DE/DX = 0.0 ! ! A260 A(73,87,86) 119.5895 -DE/DX = 0.0 ! ! A261 A(84,87,86) 118.8055 -DE/DX = 0.0 ! ! A262 A(89,88,90) 117.7404 -DE/DX = 0.0 ! ! A263 A(89,88,108) 120.1065 -DE/DX = 0.0 ! ! A264 A(90,88,108) 119.1598 -DE/DX = 0.0 ! ! A265 A(75,89,86) 119.7544 -DE/DX = 0.0 ! ! A266 A(75,89,88) 119.888 -DE/DX = 0.0 ! ! A267 A(86,89,88) 117.7481 -DE/DX = 0.0 ! ! A268 A(77,90,88) 117.9709 -DE/DX = 0.0 ! ! A269 A(77,90,99) 119.7188 -DE/DX = 0.0 ! ! A270 A(88,90,99) 119.6296 -DE/DX = 0.0 ! ! A271 A(92,91,94) 118.8941 -DE/DX = 0.0 ! ! A272 A(92,91,98) 119.9558 -DE/DX = 0.0 ! ! A273 A(94,91,98) 118.3091 -DE/DX = 0.0 ! ! A274 A(25,92,82) 118.624 -DE/DX = 0.0 ! ! A275 A(25,92,91) 118.3454 -DE/DX = 0.0 ! ! A276 A(82,92,91) 119.5065 -DE/DX = 0.0 ! ! A277 A(94,93,95) 118.2731 -DE/DX = 0.0 ! ! A278 A(94,93,106) 119.7174 -DE/DX = 0.0 ! ! A279 A(95,93,106) 119.4439 -DE/DX = 0.0 ! ! A280 A(84,94,91) 118.8179 -DE/DX = 0.0 ! ! A281 A(84,94,93) 119.8727 -DE/DX = 0.0 ! ! A282 A(91,94,93) 118.6911 -DE/DX = 0.0 ! ! A283 A(86,95,93) 118.2899 -DE/DX = 0.0 ! ! A284 A(86,95,107) 119.9413 -DE/DX = 0.0 ! ! A285 A(93,95,107) 119.2272 -DE/DX = 0.0 ! ! A286 A(97,96,98) 118.0853 -DE/DX = 0.0 ! ! A287 A(97,96,104) 119.8216 -DE/DX = 0.0 ! ! A288 A(98,96,104) 119.2949 -DE/DX = 0.0 ! ! A289 A(25,97,42) 118.8393 -DE/DX = 0.0 ! ! A290 A(25,97,96) 119.9571 -DE/DX = 0.0 ! ! A291 A(42,97,96) 118.3893 -DE/DX = 0.0 ! ! A292 A(91,98,96) 118.0225 -DE/DX = 0.0 ! ! A293 A(91,98,105) 119.8217 -DE/DX = 0.0 ! ! A294 A(96,98,105) 119.4028 -DE/DX = 0.0 ! ! A295 A(90,99,100) 117.9466 -DE/DX = 0.0 ! ! A296 A(90,99,129) 116.5023 -DE/DX = 0.0 ! ! A297 A(100,99,129) 122.0182 -DE/DX = 0.0 ! ! A298 A(79,100,99) 118.0504 -DE/DX = 0.0 ! ! A299 A(79,100,133) 116.5422 -DE/DX = 0.0 ! ! A300 A(99,100,133) 122.1195 -DE/DX = 0.0 ! ! A301 A(81,101,102) 117.9966 -DE/DX = 0.0 ! ! A302 A(81,101,137) 116.5153 -DE/DX = 0.0 ! ! A303 A(102,101,137) 122.1525 -DE/DX = 0.0 ! ! A304 A(59,102,101) 117.996 -DE/DX = 0.0 ! ! A305 A(59,102,141) 116.5736 -DE/DX = 0.0 ! ! A306 A(101,102,141) 122.1343 -DE/DX = 0.0 ! ! A307 A(61,103,104) 117.9334 -DE/DX = 0.0 ! ! A308 A(61,103,143) 116.55 -DE/DX = 0.0 ! ! A309 A(104,103,143) 122.0852 -DE/DX = 0.0 ! ! A310 A(96,104,103) 117.9602 -DE/DX = 0.0 ! ! A311 A(96,104,139) 116.5877 -DE/DX = 0.0 ! ! A312 A(103,104,139) 122.0796 -DE/DX = 0.0 ! ! A313 A(98,105,106) 118.0957 -DE/DX = 0.0 ! ! A314 A(98,105,135) 116.5405 -DE/DX = 0.0 ! ! A315 A(106,105,135) 122.037 -DE/DX = 0.0 ! ! A316 A(93,106,105) 117.9393 -DE/DX = 0.0 ! ! A317 A(93,106,131) 116.6261 -DE/DX = 0.0 ! ! A318 A(105,106,131) 122.2731 -DE/DX = 0.0 ! ! A319 A(95,107,108) 117.5871 -DE/DX = 0.0 ! ! A320 A(95,107,147) 116.74 -DE/DX = 0.0 ! ! A321 A(108,107,147) 122.1239 -DE/DX = 0.0 ! ! A322 A(88,108,107) 118.1779 -DE/DX = 0.0 ! ! A323 A(88,108,145) 116.4843 -DE/DX = 0.0 ! ! A324 A(107,108,145) 122.0421 -DE/DX = 0.0 ! ! A325 A(64,109,110) 120.0193 -DE/DX = 0.0 ! ! A326 A(64,109,113) 120.4918 -DE/DX = 0.0 ! ! A327 A(110,109,113) 118.8118 -DE/DX = 0.0 ! ! A328 A(62,111,112) 119.9379 -DE/DX = 0.0 ! ! A329 A(62,111,127) 120.6665 -DE/DX = 0.0 ! ! A330 A(112,111,127) 118.7483 -DE/DX = 0.0 ! ! A331 A(44,113,109) 120.5709 -DE/DX = 0.0 ! ! A332 A(44,113,114) 119.9617 -DE/DX = 0.0 ! ! A333 A(109,113,114) 118.8199 -DE/DX = 0.0 ! ! A334 A(46,115,116) 120.004 -DE/DX = 0.0 ! ! A335 A(46,115,117) 120.4955 -DE/DX = 0.0 ! ! A336 A(116,115,117) 118.8243 -DE/DX = 0.0 ! ! A337 A(27,117,115) 120.5904 -DE/DX = 0.0 ! ! A338 A(27,117,118) 119.962 -DE/DX = 0.0 ! ! A339 A(115,117,118) 118.7914 -DE/DX = 0.0 ! ! A340 A(29,119,120) 120.0581 -DE/DX = 0.0 ! ! A341 A(29,119,121) 120.4114 -DE/DX = 0.0 ! ! A342 A(120,119,121) 118.8584 -DE/DX = 0.0 ! ! A343 A(12,121,119) 120.7087 -DE/DX = 0.0 ! ! A344 A(12,121,122) 119.9345 -DE/DX = 0.0 ! ! A345 A(119,121,122) 118.7388 -DE/DX = 0.0 ! ! A346 A(14,123,124) 119.9526 -DE/DX = 0.0 ! ! A347 A(14,123,125) 120.5727 -DE/DX = 0.0 ! ! A348 A(124,123,125) 118.7657 -DE/DX = 0.0 ! ! A349 A(1,125,123) 120.5067 -DE/DX = 0.0 ! ! A350 A(1,125,126) 120.0302 -DE/DX = 0.0 ! ! A351 A(123,125,126) 118.8004 -DE/DX = 0.0 ! ! A352 A(3,127,111) 120.5342 -DE/DX = 0.0 ! ! A353 A(3,127,128) 119.9942 -DE/DX = 0.0 ! ! A354 A(111,127,128) 118.7914 -DE/DX = 0.0 ! ! A355 A(99,129,130) 120.0299 -DE/DX = 0.0 ! ! A356 A(99,129,145) 120.5069 -DE/DX = 0.0 ! ! A357 A(130,129,145) 118.8006 -DE/DX = 0.0 ! ! A358 A(106,131,132) 120.0579 -DE/DX = 0.0 ! ! A359 A(106,131,147) 120.4112 -DE/DX = 0.0 ! ! A360 A(132,131,147) 118.8588 -DE/DX = 0.0 ! ! A361 A(100,133,134) 119.9942 -DE/DX = 0.0 ! ! A362 A(100,133,137) 120.5336 -DE/DX = 0.0 ! ! A363 A(134,133,137) 118.7922 -DE/DX = 0.0 ! ! A364 A(105,135,136) 119.962 -DE/DX = 0.0 ! ! A365 A(105,135,139) 120.5902 -DE/DX = 0.0 ! ! A366 A(136,135,139) 118.7917 -DE/DX = 0.0 ! ! A367 A(101,137,133) 120.6664 -DE/DX = 0.0 ! ! A368 A(101,137,138) 119.9379 -DE/DX = 0.0 ! ! A369 A(133,137,138) 118.7488 -DE/DX = 0.0 ! ! A370 A(104,139,135) 120.4954 -DE/DX = 0.0 ! ! A371 A(104,139,140) 120.004 -DE/DX = 0.0 ! ! A372 A(135,139,140) 118.8247 -DE/DX = 0.0 ! ! A373 A(102,141,142) 120.0192 -DE/DX = 0.0 ! ! A374 A(102,141,143) 120.4919 -DE/DX = 0.0 ! ! A375 A(142,141,143) 118.8118 -DE/DX = 0.0 ! ! A376 A(103,143,141) 120.5711 -DE/DX = 0.0 ! ! A377 A(103,143,144) 119.9615 -DE/DX = 0.0 ! ! A378 A(141,143,144) 118.8198 -DE/DX = 0.0 ! ! A379 A(108,145,129) 120.5727 -DE/DX = 0.0 ! ! A380 A(108,145,146) 119.9525 -DE/DX = 0.0 ! ! A381 A(129,145,146) 118.7658 -DE/DX = 0.0 ! ! A382 A(107,147,131) 120.7086 -DE/DX = 0.0 ! ! A383 A(107,147,148) 119.9344 -DE/DX = 0.0 ! ! A384 A(131,147,148) 118.7392 -DE/DX = 0.0 ! ! A385 A(53,149,76) 122.1054 -DE/DX = 0.0 ! ! A386 A(53,149,150) 117.7165 -DE/DX = 0.0 ! ! A387 A(53,149,152) 113.3844 -DE/DX = 0.0 ! ! A388 A(76,149,150) 117.7167 -DE/DX = 0.0 ! ! A389 A(76,149,152) 113.3897 -DE/DX = 0.0 ! ! A390 A(34,150,54) 118.3172 -DE/DX = 0.0 ! ! A391 A(34,150,149) 111.9731 -DE/DX = 0.0 ! ! A392 A(34,150,151) 103.7543 -DE/DX = 0.0 ! ! A393 A(34,150,152) 119.3482 -DE/DX = 0.0 ! ! A394 A(54,150,149) 111.9794 -DE/DX = 0.0 ! ! A395 A(54,150,151) 103.7731 -DE/DX = 0.0 ! ! A396 A(54,150,152) 119.3479 -DE/DX = 0.0 ! ! A397 A(149,150,151) 105.4664 -DE/DX = 0.0 ! ! A398 A(149,152,151) 141.9036 -DE/DX = 0.0 ! ! D1 D(16,1,3,2) -0.2218 -DE/DX = 0.0 ! ! D2 D(16,1,3,127) -159.0251 -DE/DX = 0.0 ! ! D3 D(125,1,3,2) 157.8278 -DE/DX = 0.0 ! ! D4 D(125,1,3,127) -0.9755 -DE/DX = 0.0 ! ! D5 D(3,1,16,13) 138.6959 -DE/DX = 0.0 ! ! D6 D(3,1,16,15) -22.3831 -DE/DX = 0.0 ! ! D7 D(125,1,16,13) -20.5623 -DE/DX = 0.0 ! ! D8 D(125,1,16,15) 178.3587 -DE/DX = 0.0 ! ! D9 D(3,1,125,123) -137.2531 -DE/DX = 0.0 ! ! D10 D(3,1,125,126) 33.3062 -DE/DX = 0.0 ! ! D11 D(16,1,125,123) 21.0938 -DE/DX = 0.0 ! ! D12 D(16,1,125,126) -168.3469 -DE/DX = 0.0 ! ! D13 D(5,2,3,1) -139.0248 -DE/DX = 0.0 ! ! D14 D(5,2,3,127) 20.9576 -DE/DX = 0.0 ! ! D15 D(18,2,3,1) 22.0881 -DE/DX = 0.0 ! ! D16 D(18,2,3,127) -177.9294 -DE/DX = 0.0 ! ! D17 D(3,2,5,4) 161.4642 -DE/DX = 0.0 ! ! D18 D(3,2,5,62) -0.1816 -DE/DX = 0.0 ! ! D19 D(18,2,5,4) 0.0378 -DE/DX = 0.0 ! ! D20 D(18,2,5,62) -161.6079 -DE/DX = 0.0 ! ! D21 D(3,2,18,15) -21.4309 -DE/DX = 0.0 ! ! D22 D(3,2,18,17) 177.1918 -DE/DX = 0.0 ! ! D23 D(5,2,18,15) 139.935 -DE/DX = 0.0 ! ! D24 D(5,2,18,17) -21.4423 -DE/DX = 0.0 ! ! D25 D(1,3,127,111) 137.8923 -DE/DX = 0.0 ! ! D26 D(1,3,127,128) -32.5432 -DE/DX = 0.0 ! ! D27 D(2,3,127,111) -21.2103 -DE/DX = 0.0 ! ! D28 D(2,3,127,128) 168.3542 -DE/DX = 0.0 ! ! D29 D(7,4,5,2) -139.7569 -DE/DX = 0.0 ! ! D30 D(7,4,5,62) 21.8043 -DE/DX = 0.0 ! ! D31 D(20,4,5,2) 21.3467 -DE/DX = 0.0 ! ! D32 D(20,4,5,62) -177.0922 -DE/DX = 0.0 ! ! D33 D(5,4,7,6) 161.7598 -DE/DX = 0.0 ! ! D34 D(5,4,7,63) 0.3931 -DE/DX = 0.0 ! ! D35 D(20,4,7,6) 0.4393 -DE/DX = 0.0 ! ! D36 D(20,4,7,63) -160.9274 -DE/DX = 0.0 ! ! D37 D(5,4,20,17) -21.5482 -DE/DX = 0.0 ! ! D38 D(5,4,20,19) 179.0463 -DE/DX = 0.0 ! ! D39 D(7,4,20,17) 139.4846 -DE/DX = 0.0 ! ! D40 D(7,4,20,19) -19.9209 -DE/DX = 0.0 ! ! D41 D(2,5,62,64) 139.2597 -DE/DX = 0.0 ! ! D42 D(2,5,62,111) -20.5894 -DE/DX = 0.0 ! ! D43 D(4,5,62,64) -22.0591 -DE/DX = 0.0 ! ! D44 D(4,5,62,111) 178.0918 -DE/DX = 0.0 ! ! D45 D(9,6,7,4) -138.9738 -DE/DX = 0.0 ! ! D46 D(9,6,7,63) 22.1166 -DE/DX = 0.0 ! ! D47 D(22,6,7,4) 19.3065 -DE/DX = 0.0 ! ! D48 D(22,6,7,63) -179.603 -DE/DX = 0.0 ! ! D49 D(7,6,9,8) 158.7943 -DE/DX = 0.0 ! ! D50 D(7,6,9,65) 0.3299 -DE/DX = 0.0 ! ! D51 D(22,6,9,8) 0.3378 -DE/DX = 0.0 ! ! D52 D(22,6,9,65) -158.1266 -DE/DX = 0.0 ! ! D53 D(7,6,22,19) -19.6315 -DE/DX = 0.0 ! ! D54 D(7,6,22,21) -178.9048 -DE/DX = 0.0 ! ! D55 D(9,6,22,19) 138.5765 -DE/DX = 0.0 ! ! D56 D(9,6,22,21) -20.6967 -DE/DX = 0.0 ! ! D57 D(4,7,63,64) -22.2653 -DE/DX = 0.0 ! ! D58 D(4,7,63,66) 138.7984 -DE/DX = 0.0 ! ! D59 D(6,7,63,64) 176.5696 -DE/DX = 0.0 ! ! D60 D(6,7,63,66) -22.3668 -DE/DX = 0.0 ! ! D61 D(11,8,9,6) -138.0291 -DE/DX = 0.0 ! ! D62 D(11,8,9,65) 20.1409 -DE/DX = 0.0 ! ! D63 D(24,8,9,6) 20.1964 -DE/DX = 0.0 ! ! D64 D(24,8,9,65) 178.3663 -DE/DX = 0.0 ! ! D65 D(9,8,11,10) 158.619 -DE/DX = 0.0 ! ! D66 D(9,8,11,67) -0.1147 -DE/DX = 0.0 ! ! D67 D(24,8,11,10) 0.1694 -DE/DX = 0.0 ! ! D68 D(24,8,11,67) -158.5643 -DE/DX = 0.0 ! ! D69 D(9,8,24,21) -20.3767 -DE/DX = 0.0 ! ! D70 D(9,8,24,23) 179.6279 -DE/DX = 0.0 ! ! D71 D(11,8,24,21) 137.9075 -DE/DX = 0.0 ! ! D72 D(11,8,24,23) -22.0878 -DE/DX = 0.0 ! ! D73 D(6,9,65,66) -22.4884 -DE/DX = 0.0 ! ! D74 D(6,9,65,68) 138.0582 -DE/DX = 0.0 ! ! D75 D(8,9,65,66) 179.22 -DE/DX = 0.0 ! ! D76 D(8,9,65,68) -20.2334 -DE/DX = 0.0 ! ! D77 D(26,10,11,8) 21.7494 -DE/DX = 0.0 ! ! D78 D(26,10,11,67) -179.7214 -DE/DX = 0.0 ! ! D79 D(83,10,11,8) -137.9967 -DE/DX = 0.0 ! ! D80 D(83,10,11,67) 20.5325 -DE/DX = 0.0 ! ! D81 D(11,10,26,23) -21.7498 -DE/DX = 0.0 ! ! D82 D(11,10,26,25) 179.7214 -DE/DX = 0.0 ! ! D83 D(83,10,26,23) 137.9962 -DE/DX = 0.0 ! ! D84 D(83,10,26,25) -20.5325 -DE/DX = 0.0 ! ! D85 D(11,10,83,69) -0.2587 -DE/DX = 0.0 ! ! D86 D(11,10,83,82) 160.2141 -DE/DX = 0.0 ! ! D87 D(26,10,83,69) -160.2135 -DE/DX = 0.0 ! ! D88 D(26,10,83,82) 0.2593 -DE/DX = 0.0 ! ! D89 D(8,11,67,68) -19.8514 -DE/DX = 0.0 ! ! D90 D(8,11,67,70) 137.9888 -DE/DX = 0.0 ! ! D91 D(10,11,67,68) -178.3318 -DE/DX = 0.0 ! ! D92 D(10,11,67,70) -20.4916 -DE/DX = 0.0 ! ! D93 D(31,12,14,13) 1.1807 -DE/DX = 0.0 ! ! D94 D(31,12,14,123) -157.5835 -DE/DX = 0.0 ! ! D95 D(121,12,14,13) 159.2264 -DE/DX = 0.0 ! ! D96 D(121,12,14,123) 0.4622 -DE/DX = 0.0 ! ! D97 D(14,12,31,28) 138.7285 -DE/DX = 0.0 ! ! D98 D(14,12,31,30) -22.8917 -DE/DX = 0.0 ! ! D99 D(121,12,31,28) -20.506 -DE/DX = 0.0 ! ! D100 D(121,12,31,30) 177.8738 -DE/DX = 0.0 ! ! D101 D(14,12,121,119) -137.5034 -DE/DX = 0.0 ! ! D102 D(14,12,121,122) 33.3717 -DE/DX = 0.0 ! ! D103 D(31,12,121,119) 20.7166 -DE/DX = 0.0 ! ! D104 D(31,12,121,122) -168.4083 -DE/DX = 0.0 ! ! D105 D(16,13,14,12) -138.1546 -DE/DX = 0.0 ! ! D106 D(16,13,14,123) 21.7838 -DE/DX = 0.0 ! ! D107 D(33,13,14,12) 21.8386 -DE/DX = 0.0 ! ! D108 D(33,13,14,123) -178.223 -DE/DX = 0.0 ! ! D109 D(14,13,16,1) -0.7801 -DE/DX = 0.0 ! ! D110 D(14,13,16,15) 160.6261 -DE/DX = 0.0 ! ! D111 D(33,13,16,1) -161.2433 -DE/DX = 0.0 ! ! D112 D(33,13,16,15) 0.1628 -DE/DX = 0.0 ! ! D113 D(14,13,33,30) -23.0761 -DE/DX = 0.0 ! ! D114 D(14,13,33,32) 175.274 -DE/DX = 0.0 ! ! D115 D(16,13,33,30) 137.195 -DE/DX = 0.0 ! ! D116 D(16,13,33,32) -24.4549 -DE/DX = 0.0 ! ! D117 D(12,14,123,124) -32.9022 -DE/DX = 0.0 ! ! D118 D(12,14,123,125) 137.3314 -DE/DX = 0.0 ! ! D119 D(13,14,123,124) 167.9964 -DE/DX = 0.0 ! ! D120 D(13,14,123,125) -21.77 -DE/DX = 0.0 ! ! D121 D(18,15,16,1) 23.2479 -DE/DX = 0.0 ! ! D122 D(18,15,16,13) -138.1412 -DE/DX = 0.0 ! ! D123 D(35,15,16,1) -174.8267 -DE/DX = 0.0 ! ! D124 D(35,15,16,13) 23.7842 -DE/DX = 0.0 ! ! D125 D(16,15,18,2) -1.2434 -DE/DX = 0.0 ! ! D126 D(16,15,18,17) 160.4274 -DE/DX = 0.0 ! ! D127 D(35,15,18,2) -163.3464 -DE/DX = 0.0 ! ! D128 D(35,15,18,17) -1.6757 -DE/DX = 0.0 ! ! D129 D(16,15,35,32) -23.4162 -DE/DX = 0.0 ! ! D130 D(16,15,35,34) 177.7488 -DE/DX = 0.0 ! ! D131 D(18,15,35,32) 138.4058 -DE/DX = 0.0 ! ! D132 D(18,15,35,34) -20.4292 -DE/DX = 0.0 ! ! D133 D(20,17,18,2) 21.3328 -DE/DX = 0.0 ! ! D134 D(20,17,18,15) -140.0066 -DE/DX = 0.0 ! ! D135 D(37,17,18,2) -178.9449 -DE/DX = 0.0 ! ! D136 D(37,17,18,15) 19.7157 -DE/DX = 0.0 ! ! D137 D(18,17,20,4) 0.1772 -DE/DX = 0.0 ! ! D138 D(18,17,20,19) 159.7501 -DE/DX = 0.0 ! ! D139 D(37,17,20,4) -159.5956 -DE/DX = 0.0 ! ! D140 D(37,17,20,19) -0.0227 -DE/DX = 0.0 ! ! D141 D(18,17,37,34) -15.5902 -DE/DX = 0.0 ! ! D142 D(18,17,37,36) -179.4883 -DE/DX = 0.0 ! ! D143 D(20,17,37,34) 143.917 -DE/DX = 0.0 ! ! D144 D(20,17,37,36) -19.9811 -DE/DX = 0.0 ! ! D145 D(22,19,20,4) 19.5399 -DE/DX = 0.0 ! ! D146 D(22,19,20,17) -139.8127 -DE/DX = 0.0 ! ! D147 D(39,19,20,4) 178.5008 -DE/DX = 0.0 ! ! D148 D(39,19,20,17) 19.1481 -DE/DX = 0.0 ! ! D149 D(20,19,22,6) 0.2163 -DE/DX = 0.0 ! ! D150 D(20,19,22,21) 159.6469 -DE/DX = 0.0 ! ! D151 D(39,19,22,6) -158.8691 -DE/DX = 0.0 ! ! D152 D(39,19,22,21) 0.5615 -DE/DX = 0.0 ! ! D153 D(20,19,39,36) -18.3442 -DE/DX = 0.0 ! ! D154 D(20,19,39,38) 178.7162 -DE/DX = 0.0 ! ! D155 D(22,19,39,36) 140.6083 -DE/DX = 0.0 ! ! D156 D(22,19,39,38) -22.3314 -DE/DX = 0.0 ! ! D157 D(24,21,22,6) 20.5481 -DE/DX = 0.0 ! ! D158 D(24,21,22,19) -138.7659 -DE/DX = 0.0 ! ! D159 D(41,21,22,6) -179.3633 -DE/DX = 0.0 ! ! D160 D(41,21,22,19) 21.3227 -DE/DX = 0.0 ! ! D161 D(22,21,24,8) 0.0023 -DE/DX = 0.0 ! ! D162 D(22,21,24,23) 160.1807 -DE/DX = 0.0 ! ! D163 D(41,21,24,8) -160.1807 -DE/DX = 0.0 ! ! D164 D(41,21,24,23) -0.0023 -DE/DX = 0.0 ! ! D165 D(22,21,41,38) -21.3229 -DE/DX = 0.0 ! ! D166 D(22,21,41,40) 179.3643 -DE/DX = 0.0 ! ! D167 D(24,21,41,38) 138.7658 -DE/DX = 0.0 ! ! D168 D(24,21,41,40) -20.5471 -DE/DX = 0.0 ! ! D169 D(26,23,24,8) 22.0874 -DE/DX = 0.0 ! ! D170 D(26,23,24,21) -137.908 -DE/DX = 0.0 ! ! D171 D(43,23,24,8) -179.6285 -DE/DX = 0.0 ! ! D172 D(43,23,24,21) 20.3762 -DE/DX = 0.0 ! ! D173 D(24,23,26,10) -0.1685 -DE/DX = 0.0 ! ! D174 D(24,23,26,25) 158.5648 -DE/DX = 0.0 ! ! D175 D(43,23,26,10) -158.6179 -DE/DX = 0.0 ! ! D176 D(43,23,26,25) 0.1153 -DE/DX = 0.0 ! ! D177 D(24,23,43,40) -20.1963 -DE/DX = 0.0 ! ! D178 D(24,23,43,42) -178.3668 -DE/DX = 0.0 ! ! D179 D(26,23,43,40) 138.0291 -DE/DX = 0.0 ! ! D180 D(26,23,43,42) -20.1415 -DE/DX = 0.0 ! ! D181 D(92,25,26,10) 20.4909 -DE/DX = 0.0 ! ! D182 D(92,25,26,23) -137.9891 -DE/DX = 0.0 ! ! D183 D(97,25,26,10) 178.3316 -DE/DX = 0.0 ! ! D184 D(97,25,26,23) 19.8516 -DE/DX = 0.0 ! ! D185 D(26,25,92,82) -0.179 -DE/DX = 0.0 ! ! D186 D(26,25,92,91) 158.5633 -DE/DX = 0.0 ! ! D187 D(97,25,92,82) -158.3417 -DE/DX = 0.0 ! ! D188 D(97,25,92,91) 0.4006 -DE/DX = 0.0 ! ! D189 D(26,25,97,42) -19.8407 -DE/DX = 0.0 ! ! D190 D(26,25,97,96) 179.4521 -DE/DX = 0.0 ! ! D191 D(92,25,97,42) 138.1234 -DE/DX = 0.0 ! ! D192 D(92,25,97,96) -22.5838 -DE/DX = 0.0 ! ! D193 D(48,27,29,28) -0.4105 -DE/DX = 0.0 ! ! D194 D(48,27,29,119) -159.6254 -DE/DX = 0.0 ! ! D195 D(117,27,29,28) 158.2733 -DE/DX = 0.0 ! ! D196 D(117,27,29,119) -0.9415 -DE/DX = 0.0 ! ! D197 D(29,27,48,45) 138.9317 -DE/DX = 0.0 ! ! D198 D(29,27,48,47) -21.9122 -DE/DX = 0.0 ! ! D199 D(117,27,48,45) -20.9199 -DE/DX = 0.0 ! ! D200 D(117,27,48,47) 178.2361 -DE/DX = 0.0 ! ! D201 D(29,27,117,115) -137.7668 -DE/DX = 0.0 ! ! D202 D(29,27,117,118) 32.8374 -DE/DX = 0.0 ! ! D203 D(48,27,117,115) 21.228 -DE/DX = 0.0 ! ! D204 D(48,27,117,118) -168.1678 -DE/DX = 0.0 ! ! D205 D(31,28,29,27) -139.4172 -DE/DX = 0.0 ! ! D206 D(31,28,29,119) 20.9717 -DE/DX = 0.0 ! ! D207 D(50,28,29,27) 22.118 -DE/DX = 0.0 ! ! D208 D(50,28,29,119) -177.493 -DE/DX = 0.0 ! ! D209 D(29,28,31,12) -0.1965 -DE/DX = 0.0 ! ! D210 D(29,28,31,30) 161.7266 -DE/DX = 0.0 ! ! D211 D(50,28,31,12) -161.9969 -DE/DX = 0.0 ! ! D212 D(50,28,31,30) -0.0738 -DE/DX = 0.0 ! ! D213 D(29,28,50,47) -21.6797 -DE/DX = 0.0 ! ! D214 D(29,28,50,49) 176.8694 -DE/DX = 0.0 ! ! D215 D(31,28,50,47) 140.0697 -DE/DX = 0.0 ! ! D216 D(31,28,50,49) -21.3812 -DE/DX = 0.0 ! ! D217 D(27,29,119,120) -32.3256 -DE/DX = 0.0 ! ! D218 D(27,29,119,121) 138.1726 -DE/DX = 0.0 ! ! D219 D(28,29,119,120) 168.2042 -DE/DX = 0.0 ! ! D220 D(28,29,119,121) -21.2977 -DE/DX = 0.0 ! ! D221 D(33,30,31,12) 21.8197 -DE/DX = 0.0 ! ! D222 D(33,30,31,28) -139.9705 -DE/DX = 0.0 ! ! D223 D(52,30,31,12) -177.5187 -DE/DX = 0.0 ! ! D224 D(52,30,31,28) 20.691 -DE/DX = 0.0 ! ! D225 D(31,30,33,13) 1.2276 -DE/DX = 0.0 ! ! D226 D(31,30,33,32) 162.9026 -DE/DX = 0.0 ! ! D227 D(52,30,33,13) -159.6773 -DE/DX = 0.0 ! ! D228 D(52,30,33,32) 1.9977 -DE/DX = 0.0 ! ! D229 D(31,30,52,49) -20.0012 -DE/DX = 0.0 ! ! D230 D(31,30,52,51) -179.9398 -DE/DX = 0.0 ! ! D231 D(33,30,52,49) 140.7043 -DE/DX = 0.0 ! ! D232 D(33,30,52,51) -19.2343 -DE/DX = 0.0 ! ! D233 D(35,32,33,13) 24.7841 -DE/DX = 0.0 ! ! D234 D(35,32,33,30) -136.4961 -DE/DX = 0.0 ! ! D235 D(53,32,33,13) 177.072 -DE/DX = 0.0 ! ! D236 D(53,32,33,30) 15.7918 -DE/DX = 0.0 ! ! D237 D(33,32,35,15) -0.8302 -DE/DX = 0.0 ! ! D238 D(33,32,35,34) 157.7305 -DE/DX = 0.0 ! ! D239 D(53,32,35,15) -153.7404 -DE/DX = 0.0 ! ! D240 D(53,32,35,34) 4.8204 -DE/DX = 0.0 ! ! D241 D(33,32,53,51) -16.4279 -DE/DX = 0.0 ! ! D242 D(33,32,53,149) 179.5688 -DE/DX = 0.0 ! ! D243 D(35,32,53,51) 136.0507 -DE/DX = 0.0 ! ! D244 D(35,32,53,149) -27.9526 -DE/DX = 0.0 ! ! D245 D(37,34,35,15) 24.6203 -DE/DX = 0.0 ! ! D246 D(37,34,35,32) -133.7379 -DE/DX = 0.0 ! ! D247 D(150,34,35,15) -173.5976 -DE/DX = 0.0 ! ! D248 D(150,34,35,32) 28.0442 -DE/DX = 0.0 ! ! D249 D(35,34,37,17) -6.6041 -DE/DX = 0.0 ! ! D250 D(35,34,37,36) 157.0172 -DE/DX = 0.0 ! ! D251 D(150,34,37,17) -168.3318 -DE/DX = 0.0 ! ! D252 D(150,34,37,36) -4.7105 -DE/DX = 0.0 ! ! D253 D(35,34,150,54) -168.4478 -DE/DX = 0.0 ! ! D254 D(35,34,150,149) -35.927 -DE/DX = 0.0 ! ! D255 D(35,34,150,151) 77.3274 -DE/DX = 0.0 ! ! D256 D(35,34,150,152) 31.2164 -DE/DX = 0.0 ! ! D257 D(37,34,150,54) -6.7265 -DE/DX = 0.0 ! ! D258 D(37,34,150,149) 125.7943 -DE/DX = 0.0 ! ! D259 D(37,34,150,151) -120.9513 -DE/DX = 0.0 ! ! D260 D(37,34,150,152) -167.0623 -DE/DX = 0.0 ! ! D261 D(39,36,37,17) 20.7877 -DE/DX = 0.0 ! ! D262 D(39,36,37,34) -142.7924 -DE/DX = 0.0 ! ! D263 D(56,36,37,17) 179.9421 -DE/DX = 0.0 ! ! D264 D(56,36,37,34) 16.362 -DE/DX = 0.0 ! ! D265 D(37,36,39,19) -1.735 -DE/DX = 0.0 ! ! D266 D(37,36,39,38) 161.0937 -DE/DX = 0.0 ! ! D267 D(56,36,39,19) -161.0997 -DE/DX = 0.0 ! ! D268 D(56,36,39,38) 1.729 -DE/DX = 0.0 ! ! D269 D(37,36,56,54) -16.3606 -DE/DX = 0.0 ! ! D270 D(37,36,56,55) -179.9322 -DE/DX = 0.0 ! ! D271 D(39,36,56,54) 142.7932 -DE/DX = 0.0 ! ! D272 D(39,36,56,55) -20.7784 -DE/DX = 0.0 ! ! D273 D(41,38,39,19) 22.3313 -DE/DX = 0.0 ! ! D274 D(41,38,39,36) -140.6085 -DE/DX = 0.0 ! ! D275 D(58,38,39,19) -178.7165 -DE/DX = 0.0 ! ! D276 D(58,38,39,36) 18.3438 -DE/DX = 0.0 ! ! D277 D(39,38,41,21) -0.5613 -DE/DX = 0.0 ! ! D278 D(39,38,41,40) 158.8681 -DE/DX = 0.0 ! ! D279 D(58,38,41,21) -159.6463 -DE/DX = 0.0 ! ! D280 D(58,38,41,40) -0.2169 -DE/DX = 0.0 ! ! D281 D(39,38,58,55) -19.1447 -DE/DX = 0.0 ! ! D282 D(39,38,58,57) -178.5013 -DE/DX = 0.0 ! ! D283 D(41,38,58,55) 139.8159 -DE/DX = 0.0 ! ! D284 D(41,38,58,57) -19.5407 -DE/DX = 0.0 ! ! D285 D(43,40,41,21) 20.6953 -DE/DX = 0.0 ! ! D286 D(43,40,41,38) -138.5769 -DE/DX = 0.0 ! ! D287 D(60,40,41,21) 178.9047 -DE/DX = 0.0 ! ! D288 D(60,40,41,38) 19.6325 -DE/DX = 0.0 ! ! D289 D(41,40,43,23) -0.337 -DE/DX = 0.0 ! ! D290 D(41,40,43,42) 158.128 -DE/DX = 0.0 ! ! D291 D(60,40,43,23) -158.7947 -DE/DX = 0.0 ! ! D292 D(60,40,43,42) -0.3298 -DE/DX = 0.0 ! ! D293 D(41,40,60,57) -19.3066 -DE/DX = 0.0 ! ! D294 D(41,40,60,59) 179.6019 -DE/DX = 0.0 ! ! D295 D(43,40,60,57) 138.9752 -DE/DX = 0.0 ! ! D296 D(43,40,60,59) -22.1164 -DE/DX = 0.0 ! ! D297 D(61,42,43,23) -179.22 -DE/DX = 0.0 ! ! D298 D(61,42,43,40) 22.4878 -DE/DX = 0.0 ! ! D299 D(97,42,43,23) 20.2331 -DE/DX = 0.0 ! ! D300 D(97,42,43,40) -138.0592 -DE/DX = 0.0 ! ! D301 D(43,42,61,59) -22.1629 -DE/DX = 0.0 ! ! D302 D(43,42,61,103) 176.8788 -DE/DX = 0.0 ! ! D303 D(97,42,61,59) 138.4541 -DE/DX = 0.0 ! ! D304 D(97,42,61,103) -22.5042 -DE/DX = 0.0 ! ! D305 D(43,42,97,25) -0.2224 -DE/DX = 0.0 ! ! D306 D(43,42,97,96) 160.7886 -DE/DX = 0.0 ! ! D307 D(61,42,97,25) -161.0639 -DE/DX = 0.0 ! ! D308 D(61,42,97,96) -0.0529 -DE/DX = 0.0 ! ! D309 D(66,44,46,45) 0.2037 -DE/DX = 0.0 ! ! D310 D(66,44,46,115) -158.3467 -DE/DX = 0.0 ! ! D311 D(113,44,46,45) 158.5663 -DE/DX = 0.0 ! ! D312 D(113,44,46,115) 0.0159 -DE/DX = 0.0 ! ! D313 D(46,44,66,63) 138.1993 -DE/DX = 0.0 ! ! D314 D(46,44,66,65) -22.5331 -DE/DX = 0.0 ! ! D315 D(113,44,66,63) -21.3599 -DE/DX = 0.0 ! ! D316 D(113,44,66,65) 177.9077 -DE/DX = 0.0 ! ! D317 D(46,44,113,109) -137.2868 -DE/DX = 0.0 ! ! D318 D(46,44,113,114) 33.3818 -DE/DX = 0.0 ! ! D319 D(66,44,113,109) 21.3563 -DE/DX = 0.0 ! ! D320 D(66,44,113,114) -167.9751 -DE/DX = 0.0 ! ! D321 D(48,45,46,44) -138.4524 -DE/DX = 0.0 ! ! D322 D(48,45,46,115) 21.2749 -DE/DX = 0.0 ! ! D323 D(68,45,46,44) 22.2511 -DE/DX = 0.0 ! ! D324 D(68,45,46,115) -178.0216 -DE/DX = 0.0 ! ! D325 D(46,45,48,27) -0.193 -DE/DX = 0.0 ! ! D326 D(46,45,48,47) 160.993 -DE/DX = 0.0 ! ! D327 D(68,45,48,27) -161.2297 -DE/DX = 0.0 ! ! D328 D(68,45,48,47) -0.0437 -DE/DX = 0.0 ! ! D329 D(46,45,68,65) -22.4823 -DE/DX = 0.0 ! ! D330 D(46,45,68,67) 176.7248 -DE/DX = 0.0 ! ! D331 D(48,45,68,65) 138.4515 -DE/DX = 0.0 ! ! D332 D(48,45,68,67) -22.3415 -DE/DX = 0.0 ! ! D333 D(44,46,115,116) -33.1419 -DE/DX = 0.0 ! ! D334 D(44,46,115,117) 137.3251 -DE/DX = 0.0 ! ! D335 D(45,46,115,116) 168.0316 -DE/DX = 0.0 ! ! D336 D(45,46,115,117) -21.5013 -DE/DX = 0.0 ! ! D337 D(50,47,48,27) 22.5598 -DE/DX = 0.0 ! ! D338 D(50,47,48,45) -138.5449 -DE/DX = 0.0 ! ! D339 D(70,47,48,27) -176.7247 -DE/DX = 0.0 ! ! D340 D(70,47,48,45) 22.1706 -DE/DX = 0.0 ! ! D341 D(48,47,50,28) -0.6992 -DE/DX = 0.0 ! ! D342 D(48,47,50,49) 160.9494 -DE/DX = 0.0 ! ! D343 D(70,47,50,28) -161.6231 -DE/DX = 0.0 ! ! D344 D(70,47,50,49) 0.0256 -DE/DX = 0.0 ! ! D345 D(48,47,70,67) -21.9991 -DE/DX = 0.0 ! ! D346 D(48,47,70,69) 179.4508 -DE/DX = 0.0 ! ! D347 D(50,47,70,67) 138.6044 -DE/DX = 0.0 ! ! D348 D(50,47,70,69) -19.9457 -DE/DX = 0.0 ! ! D349 D(52,49,50,28) 22.1545 -DE/DX = 0.0 ! ! D350 D(52,49,50,47) -139.273 -DE/DX = 0.0 ! ! D351 D(72,49,50,28) -179.0834 -DE/DX = 0.0 ! ! D352 D(72,49,50,47) 19.489 -DE/DX = 0.0 ! ! D353 D(50,49,52,30) -1.4088 -DE/DX = 0.0 ! ! D354 D(50,49,52,51) 158.7407 -DE/DX = 0.0 ! ! D355 D(72,49,52,30) -160.3168 -DE/DX = 0.0 ! ! D356 D(72,49,52,51) -0.1673 -DE/DX = 0.0 ! ! D357 D(50,49,72,69) -19.1139 -DE/DX = 0.0 ! ! D358 D(50,49,72,71) -178.543 -DE/DX = 0.0 ! ! D359 D(52,49,72,69) 139.5097 -DE/DX = 0.0 ! ! D360 D(52,49,72,71) -19.9194 -DE/DX = 0.0 ! ! D361 D(53,51,52,30) 18.5736 -DE/DX = 0.0 ! ! D362 D(53,51,52,49) -141.4174 -DE/DX = 0.0 ! ! D363 D(74,51,52,30) 179.3656 -DE/DX = 0.0 ! ! D364 D(74,51,52,49) 19.3747 -DE/DX = 0.0 ! ! D365 D(52,51,53,32) -0.6474 -DE/DX = 0.0 ! ! D366 D(52,51,53,149) 163.8878 -DE/DX = 0.0 ! ! D367 D(74,51,53,32) -161.66 -DE/DX = 0.0 ! ! D368 D(74,51,53,149) 2.8752 -DE/DX = 0.0 ! ! D369 D(52,51,74,71) -18.5458 -DE/DX = 0.0 ! ! D370 D(52,51,74,73) 178.2548 -DE/DX = 0.0 ! ! D371 D(53,51,74,71) 142.3403 -DE/DX = 0.0 ! ! D372 D(53,51,74,73) -20.8592 -DE/DX = 0.0 ! ! D373 D(32,53,149,76) 179.544 -DE/DX = 0.0 ! ! D374 D(32,53,149,150) 17.7623 -DE/DX = 0.0 ! ! D375 D(32,53,149,152) -39.0211 -DE/DX = 0.0 ! ! D376 D(51,53,149,76) 15.3545 -DE/DX = 0.0 ! ! D377 D(51,53,149,150) -146.4272 -DE/DX = 0.0 ! ! D378 D(51,53,149,152) 156.7894 -DE/DX = 0.0 ! ! D379 D(78,54,56,36) -157.0018 -DE/DX = 0.0 ! ! D380 D(78,54,56,55) 6.6111 -DE/DX = 0.0 ! ! D381 D(150,54,56,36) 4.7077 -DE/DX = 0.0 ! ! D382 D(150,54,56,55) 168.3205 -DE/DX = 0.0 ! ! D383 D(56,54,78,75) 133.7289 -DE/DX = 0.0 ! ! D384 D(56,54,78,77) -24.635 -DE/DX = 0.0 ! ! D385 D(150,54,78,75) -28.0352 -DE/DX = 0.0 ! ! D386 D(150,54,78,77) 173.6009 -DE/DX = 0.0 ! ! D387 D(56,54,150,34) 6.7278 -DE/DX = 0.0 ! ! D388 D(56,54,150,149) -125.7902 -DE/DX = 0.0 ! ! D389 D(56,54,150,151) 120.9424 -DE/DX = 0.0 ! ! D390 D(56,54,150,152) 167.0637 -DE/DX = 0.0 ! ! D391 D(78,54,150,34) 168.4302 -DE/DX = 0.0 ! ! D392 D(78,54,150,149) 35.9121 -DE/DX = 0.0 ! ! D393 D(78,54,150,151) -77.3553 -DE/DX = 0.0 ! ! D394 D(78,54,150,152) -31.234 -DE/DX = 0.0 ! ! D395 D(58,55,56,36) 19.9747 -DE/DX = 0.0 ! ! D396 D(58,55,56,54) -143.9152 -DE/DX = 0.0 ! ! D397 D(80,55,56,36) 179.4832 -DE/DX = 0.0 ! ! D398 D(80,55,56,54) 15.5933 -DE/DX = 0.0 ! ! D399 D(56,55,58,38) 0.0223 -DE/DX = 0.0 ! ! D400 D(56,55,58,57) 159.5989 -DE/DX = 0.0 ! ! D401 D(80,55,58,38) -159.7522 -DE/DX = 0.0 ! ! D402 D(80,55,58,57) -0.1757 -DE/DX = 0.0 ! ! D403 D(56,55,80,77) -19.7225 -DE/DX = 0.0 ! ! D404 D(56,55,80,79) 178.9408 -DE/DX = 0.0 ! ! D405 D(58,55,80,77) 140.0016 -DE/DX = 0.0 ! ! D406 D(58,55,80,79) -21.3351 -DE/DX = 0.0 ! ! D407 D(60,57,58,38) 19.9227 -DE/DX = 0.0 ! ! D408 D(60,57,58,55) -139.4869 -DE/DX = 0.0 ! ! D409 D(81,57,58,38) -179.0426 -DE/DX = 0.0 ! ! D410 D(81,57,58,55) 21.5479 -DE/DX = 0.0 ! ! D411 D(58,57,60,40) -0.4408 -DE/DX = 0.0 ! ! D412 D(58,57,60,59) 160.9269 -DE/DX = 0.0 ! ! D413 D(81,57,60,40) -161.7633 -DE/DX = 0.0 ! ! D414 D(81,57,60,59) -0.3956 -DE/DX = 0.0 ! ! D415 D(58,57,81,79) -21.3468 -DE/DX = 0.0 ! ! D416 D(58,57,81,101) 177.0934 -DE/DX = 0.0 ! ! D417 D(60,57,81,79) 139.7587 -DE/DX = 0.0 ! ! D418 D(60,57,81,101) -21.8011 -DE/DX = 0.0 ! ! D419 D(61,59,60,40) 22.3665 -DE/DX = 0.0 ! ! D420 D(61,59,60,57) -138.7997 -DE/DX = 0.0 ! ! D421 D(102,59,60,40) -176.5693 -DE/DX = 0.0 ! ! D422 D(102,59,60,57) 22.2645 -DE/DX = 0.0 ! ! D423 D(60,59,61,42) -0.2476 -DE/DX = 0.0 ! ! D424 D(60,59,61,103) 160.8088 -DE/DX = 0.0 ! ! D425 D(102,59,61,42) -161.4 -DE/DX = 0.0 ! ! D426 D(102,59,61,103) -0.3436 -DE/DX = 0.0 ! ! D427 D(60,59,102,101) -21.8005 -DE/DX = 0.0 ! ! D428 D(60,59,102,141) 178.2385 -DE/DX = 0.0 ! ! D429 D(61,59,102,101) 139.0029 -DE/DX = 0.0 ! ! D430 D(61,59,102,141) -20.9581 -DE/DX = 0.0 ! ! D431 D(42,61,103,104) 22.531 -DE/DX = 0.0 ! ! D432 D(42,61,103,143) -177.9087 -DE/DX = 0.0 ! ! D433 D(59,61,103,104) -138.2017 -DE/DX = 0.0 ! ! D434 D(59,61,103,143) 21.3586 -DE/DX = 0.0 ! ! D435 D(5,62,64,63) 0.2854 -DE/DX = 0.0 ! ! D436 D(5,62,64,109) -158.4953 -DE/DX = 0.0 ! ! D437 D(111,62,64,63) 158.9334 -DE/DX = 0.0 ! ! D438 D(111,62,64,109) 0.1527 -DE/DX = 0.0 ! ! D439 D(5,62,111,112) -168.4859 -DE/DX = 0.0 ! ! D440 D(5,62,111,127) 20.8505 -DE/DX = 0.0 ! ! D441 D(64,62,111,112) 32.5701 -DE/DX = 0.0 ! ! D442 D(64,62,111,127) -138.0935 -DE/DX = 0.0 ! ! D443 D(7,63,64,62) 21.8038 -DE/DX = 0.0 ! ! D444 D(7,63,64,109) -178.2371 -DE/DX = 0.0 ! ! D445 D(66,63,64,62) -138.9991 -DE/DX = 0.0 ! ! D446 D(66,63,64,109) 20.96 -DE/DX = 0.0 ! ! D447 D(7,63,66,44) -160.8088 -DE/DX = 0.0 ! ! D448 D(7,63,66,65) 0.2474 -DE/DX = 0.0 ! ! D449 D(64,63,66,44) 0.3431 -DE/DX = 0.0 ! ! D450 D(64,63,66,65) 161.3993 -DE/DX = 0.0 ! ! D451 D(62,64,109,110) -32.893 -DE/DX = 0.0 ! ! D452 D(62,64,109,113) 137.566 -DE/DX = 0.0 ! ! D453 D(63,64,109,110) 168.0434 -DE/DX = 0.0 ! ! D454 D(63,64,109,113) -21.4976 -DE/DX = 0.0 ! ! D455 D(9,65,66,44) -176.8785 -DE/DX = 0.0 ! ! D456 D(9,65,66,63) 22.1635 -DE/DX = 0.0 ! ! D457 D(68,65,66,44) 22.5048 -DE/DX = 0.0 ! ! D458 D(68,65,66,63) -138.4532 -DE/DX = 0.0 ! ! D459 D(9,65,68,45) -160.7874 -DE/DX = 0.0 ! ! D460 D(9,65,68,67) 0.2236 -DE/DX = 0.0 ! ! D461 D(66,65,68,45) 0.0537 -DE/DX = 0.0 ! ! D462 D(66,65,68,67) 161.0648 -DE/DX = 0.0 ! ! D463 D(11,67,68,45) -179.4533 -DE/DX = 0.0 ! ! D464 D(11,67,68,65) 19.8395 -DE/DX = 0.0 ! ! D465 D(70,67,68,45) 22.5832 -DE/DX = 0.0 ! ! D466 D(70,67,68,65) -138.124 -DE/DX = 0.0 ! ! D467 D(11,67,70,47) -158.5619 -DE/DX = 0.0 ! ! D468 D(11,67,70,69) 0.1799 -DE/DX = 0.0 ! ! D469 D(68,67,70,47) -0.3998 -DE/DX = 0.0 ! ! D470 D(68,67,70,69) 158.3421 -DE/DX = 0.0 ! ! D471 D(72,69,70,47) 20.2462 -DE/DX = 0.0 ! ! D472 D(72,69,70,67) -138.2444 -DE/DX = 0.0 ! ! D473 D(83,69,70,47) 178.5706 -DE/DX = 0.0 ! ! D474 D(83,69,70,67) 20.08 -DE/DX = 0.0 ! ! D475 D(70,69,72,49) -0.7398 -DE/DX = 0.0 ! ! D476 D(70,69,72,71) 158.9229 -DE/DX = 0.0 ! ! D477 D(83,69,72,49) -159.3277 -DE/DX = 0.0 ! ! D478 D(83,69,72,71) 0.335 -DE/DX = 0.0 ! ! D479 D(70,69,83,10) -20.0545 -DE/DX = 0.0 ! ! D480 D(70,69,83,82) 179.6402 -DE/DX = 0.0 ! ! D481 D(72,69,83,10) 138.2979 -DE/DX = 0.0 ! ! D482 D(72,69,83,82) -22.0074 -DE/DX = 0.0 ! ! D483 D(74,71,72,49) 20.7739 -DE/DX = 0.0 ! ! D484 D(74,71,72,69) -138.7472 -DE/DX = 0.0 ! ! D485 D(85,71,72,49) -179.1237 -DE/DX = 0.0 ! ! D486 D(85,71,72,69) 21.3551 -DE/DX = 0.0 ! ! D487 D(72,71,74,51) -1.5405 -DE/DX = 0.0 ! ! D488 D(72,71,74,73) 161.8636 -DE/DX = 0.0 ! ! D489 D(85,71,74,51) -161.8638 -DE/DX = 0.0 ! ! D490 D(85,71,74,73) 1.5403 -DE/DX = 0.0 ! ! D491 D(72,71,85,82) -21.3554 -DE/DX = 0.0 ! ! D492 D(72,71,85,84) 179.124 -DE/DX = 0.0 ! ! D493 D(74,71,85,82) 138.7469 -DE/DX = 0.0 ! ! D494 D(74,71,85,84) -20.7737 -DE/DX = 0.0 ! ! D495 D(76,73,74,51) 20.8643 -DE/DX = 0.0 ! ! D496 D(76,73,74,71) -142.3353 -DE/DX = 0.0 ! ! D497 D(87,73,74,51) -178.2554 -DE/DX = 0.0 ! ! D498 D(87,73,74,71) 18.545 -DE/DX = 0.0 ! ! D499 D(74,73,76,75) 161.6563 -DE/DX = 0.0 ! ! D500 D(74,73,76,149) -2.8853 -DE/DX = 0.0 ! ! D501 D(87,73,76,75) 0.649 -DE/DX = 0.0 ! ! D502 D(87,73,76,149) -163.8925 -DE/DX = 0.0 ! ! D503 D(74,73,87,84) -19.3729 -DE/DX = 0.0 ! ! D504 D(74,73,87,86) -179.3634 -DE/DX = 0.0 ! ! D505 D(76,73,87,84) 141.4131 -DE/DX = 0.0 ! ! D506 D(76,73,87,86) -18.5775 -DE/DX = 0.0 ! ! D507 D(78,75,76,73) -136.0642 -DE/DX = 0.0 ! ! D508 D(78,75,76,149) 27.9465 -DE/DX = 0.0 ! ! D509 D(89,75,76,73) 16.4304 -DE/DX = 0.0 ! ! D510 D(89,75,76,149) -179.5589 -DE/DX = 0.0 ! ! D511 D(76,75,78,54) -4.8178 -DE/DX = 0.0 ! ! D512 D(76,75,78,77) 153.7488 -DE/DX = 0.0 ! ! D513 D(89,75,78,54) -157.7433 -DE/DX = 0.0 ! ! D514 D(89,75,78,77) 0.8233 -DE/DX = 0.0 ! ! D515 D(76,75,89,86) -15.7959 -DE/DX = 0.0 ! ! D516 D(76,75,89,88) -177.078 -DE/DX = 0.0 ! ! D517 D(78,75,89,86) 136.5077 -DE/DX = 0.0 ! ! D518 D(78,75,89,88) -24.7744 -DE/DX = 0.0 ! ! D519 D(73,76,149,53) -15.3496 -DE/DX = 0.0 ! ! D520 D(73,76,149,150) 146.4321 -DE/DX = 0.0 ! ! D521 D(73,76,149,152) -156.7827 -DE/DX = 0.0 ! ! D522 D(75,76,149,53) -179.5454 -DE/DX = 0.0 ! ! D523 D(75,76,149,150) -17.7637 -DE/DX = 0.0 ! ! D524 D(75,76,149,152) 39.0215 -DE/DX = 0.0 ! ! D525 D(80,77,78,54) 20.4409 -DE/DX = 0.0 ! ! D526 D(80,77,78,75) -138.4003 -DE/DX = 0.0 ! ! D527 D(90,77,78,54) -177.7414 -DE/DX = 0.0 ! ! D528 D(90,77,78,75) 23.4174 -DE/DX = 0.0 ! ! D529 D(78,77,80,55) 1.6748 -DE/DX = 0.0 ! ! D530 D(78,77,80,79) 163.3431 -DE/DX = 0.0 ! ! D531 D(90,77,80,55) -160.4238 -DE/DX = 0.0 ! ! D532 D(90,77,80,79) 1.2444 -DE/DX = 0.0 ! ! D533 D(78,77,90,88) -23.7823 -DE/DX = 0.0 ! ! D534 D(78,77,90,99) 174.8297 -DE/DX = 0.0 ! ! D535 D(80,77,90,88) 138.1384 -DE/DX = 0.0 ! ! D536 D(80,77,90,99) -23.2496 -DE/DX = 0.0 ! ! D537 D(81,79,80,55) 21.4442 -DE/DX = 0.0 ! ! D538 D(81,79,80,77) -139.9304 -DE/DX = 0.0 ! ! D539 D(100,79,80,55) -177.1938 -DE/DX = 0.0 ! ! D540 D(100,79,80,77) 21.4316 -DE/DX = 0.0 ! ! D541 D(80,79,81,57) -0.0384 -DE/DX = 0.0 ! ! D542 D(80,79,81,101) 161.6061 -DE/DX = 0.0 ! ! D543 D(100,79,81,57) -161.4609 -DE/DX = 0.0 ! ! D544 D(100,79,81,101) 0.1835 -DE/DX = 0.0 ! ! D545 D(80,79,100,99) -22.09 -DE/DX = 0.0 ! ! D546 D(80,79,100,133) 177.9283 -DE/DX = 0.0 ! ! D547 D(81,79,100,99) 139.0191 -DE/DX = 0.0 ! ! D548 D(81,79,100,133) -20.9626 -DE/DX = 0.0 ! ! D549 D(57,81,101,102) 22.0585 -DE/DX = 0.0 ! ! D550 D(57,81,101,137) -178.0915 -DE/DX = 0.0 ! ! D551 D(79,81,101,102) -139.2589 -DE/DX = 0.0 ! ! D552 D(79,81,101,137) 20.5912 -DE/DX = 0.0 ! ! D553 D(85,82,83,10) -138.2981 -DE/DX = 0.0 ! ! D554 D(85,82,83,69) 22.0072 -DE/DX = 0.0 ! ! D555 D(92,82,83,10) 20.0541 -DE/DX = 0.0 ! ! D556 D(92,82,83,69) -179.6406 -DE/DX = 0.0 ! ! D557 D(83,82,85,71) -0.3345 -DE/DX = 0.0 ! ! D558 D(83,82,85,84) 159.3278 -DE/DX = 0.0 ! ! D559 D(92,82,85,71) -158.9222 -DE/DX = 0.0 ! ! D560 D(92,82,85,84) 0.7401 -DE/DX = 0.0 ! ! D561 D(83,82,92,25) -20.0803 -DE/DX = 0.0 ! ! D562 D(83,82,92,91) -178.5714 -DE/DX = 0.0 ! ! D563 D(85,82,92,25) 138.2439 -DE/DX = 0.0 ! ! D564 D(85,82,92,91) -20.2471 -DE/DX = 0.0 ! ! D565 D(87,84,85,71) 19.9202 -DE/DX = 0.0 ! ! D566 D(87,84,85,82) -139.5085 -DE/DX = 0.0 ! ! D567 D(94,84,85,71) 178.543 -DE/DX = 0.0 ! ! D568 D(94,84,85,82) 19.1143 -DE/DX = 0.0 ! ! D569 D(85,84,87,73) 0.1653 -DE/DX = 0.0 ! ! D570 D(85,84,87,86) 160.3147 -DE/DX = 0.0 ! ! D571 D(94,84,87,73) -158.742 -DE/DX = 0.0 ! ! D572 D(94,84,87,86) 1.4075 -DE/DX = 0.0 ! ! D573 D(85,84,94,91) -19.4897 -DE/DX = 0.0 ! ! D574 D(85,84,94,93) 179.084 -DE/DX = 0.0 ! ! D575 D(87,84,94,91) 139.2715 -DE/DX = 0.0 ! ! D576 D(87,84,94,93) -22.1549 -DE/DX = 0.0 ! ! D577 D(89,86,87,73) 19.2368 -DE/DX = 0.0 ! ! D578 D(89,86,87,84) -140.7015 -DE/DX = 0.0 ! ! D579 D(95,86,87,73) 179.9411 -DE/DX = 0.0 ! ! D580 D(95,86,87,84) 20.0027 -DE/DX = 0.0 ! ! D581 D(87,86,89,75) -1.9962 -DE/DX = 0.0 ! ! D582 D(87,86,89,88) 159.6804 -DE/DX = 0.0 ! ! D583 D(95,86,89,75) -162.9 -DE/DX = 0.0 ! ! D584 D(95,86,89,88) -1.2235 -DE/DX = 0.0 ! ! D585 D(87,86,95,93) -20.6908 -DE/DX = 0.0 ! ! D586 D(87,86,95,107) 177.5202 -DE/DX = 0.0 ! ! D587 D(89,86,95,93) 139.9695 -DE/DX = 0.0 ! ! D588 D(89,86,95,107) -21.8195 -DE/DX = 0.0 ! ! D589 D(90,88,89,75) 24.4479 -DE/DX = 0.0 ! ! D590 D(90,88,89,86) -137.2032 -DE/DX = 0.0 ! ! D591 D(108,88,89,75) -175.2791 -DE/DX = 0.0 ! ! D592 D(108,88,89,86) 23.0698 -DE/DX = 0.0 ! ! D593 D(89,88,90,77) -0.1622 -DE/DX = 0.0 ! ! D594 D(89,88,90,99) 161.243 -DE/DX = 0.0 ! ! D595 D(108,88,90,77) -160.6273 -DE/DX = 0.0 ! ! D596 D(108,88,90,99) 0.7779 -DE/DX = 0.0 ! ! D597 D(89,88,108,107) -21.8346 -DE/DX = 0.0 ! ! D598 D(89,88,108,145) 178.2233 -DE/DX = 0.0 ! ! D599 D(90,88,108,107) 138.1606 -DE/DX = 0.0 ! ! D600 D(90,88,108,145) -21.7816 -DE/DX = 0.0 ! ! D601 D(77,90,99,100) 22.3836 -DE/DX = 0.0 ! ! D602 D(77,90,99,129) -178.3585 -DE/DX = 0.0 ! ! D603 D(88,90,99,100) -138.6946 -DE/DX = 0.0 ! ! D604 D(88,90,99,129) 20.5633 -DE/DX = 0.0 ! ! D605 D(94,91,92,25) -138.6041 -DE/DX = 0.0 ! ! D606 D(94,91,92,82) 19.9464 -DE/DX = 0.0 ! ! D607 D(98,91,92,25) 21.9992 -DE/DX = 0.0 ! ! D608 D(98,91,92,82) -179.4503 -DE/DX = 0.0 ! ! D609 D(92,91,94,84) -0.0255 -DE/DX = 0.0 ! ! D610 D(92,91,94,93) 161.6221 -DE/DX = 0.0 ! ! D611 D(98,91,94,84) -160.9491 -DE/DX = 0.0 ! ! D612 D(98,91,94,93) 0.6985 -DE/DX = 0.0 ! ! D613 D(92,91,98,96) -22.1719 -DE/DX = 0.0 ! ! D614 D(92,91,98,105) 176.725 -DE/DX = 0.0 ! ! D615 D(94,91,98,96) 138.5434 -DE/DX = 0.0 ! ! D616 D(94,91,98,105) -22.5596 -DE/DX = 0.0 ! ! D617 D(95,93,94,84) 21.3833 -DE/DX = 0.0 ! ! D618 D(95,93,94,91) -140.0664 -DE/DX = 0.0 ! ! D619 D(106,93,94,84) -176.8701 -DE/DX = 0.0 ! ! D620 D(106,93,94,91) 21.6802 -DE/DX = 0.0 ! ! D621 D(94,93,95,86) 0.0719 -DE/DX = 0.0 ! ! D622 D(94,93,95,107) 161.9937 -DE/DX = 0.0 ! ! D623 D(106,93,95,86) -161.7258 -DE/DX = 0.0 ! ! D624 D(106,93,95,107) 0.196 -DE/DX = 0.0 ! ! D625 D(94,93,106,105) -22.1176 -DE/DX = 0.0 ! ! D626 D(94,93,106,131) 177.4947 -DE/DX = 0.0 ! ! D627 D(95,93,106,105) 139.4148 -DE/DX = 0.0 ! ! D628 D(95,93,106,131) -20.9729 -DE/DX = 0.0 ! ! D629 D(86,95,107,108) 22.8891 -DE/DX = 0.0 ! ! D630 D(86,95,107,147) -177.8739 -DE/DX = 0.0 ! ! D631 D(93,95,107,108) -138.7298 -DE/DX = 0.0 ! ! D632 D(93,95,107,147) 20.5072 -DE/DX = 0.0 ! ! D633 D(98,96,97,25) 22.341 -DE/DX = 0.0 ! ! D634 D(98,96,97,42) -138.452 -DE/DX = 0.0 ! ! D635 D(104,96,97,25) -176.7257 -DE/DX = 0.0 ! ! D636 D(104,96,97,42) 22.4814 -DE/DX = 0.0 ! ! D637 D(97,96,98,91) 0.0451 -DE/DX = 0.0 ! ! D638 D(97,96,98,105) 161.2295 -DE/DX = 0.0 ! ! D639 D(104,96,98,91) -160.9912 -DE/DX = 0.0 ! ! D640 D(104,96,98,105) 0.1932 -DE/DX = 0.0 ! ! D641 D(97,96,104,103) -22.2516 -DE/DX = 0.0 ! ! D642 D(97,96,104,139) 178.0203 -DE/DX = 0.0 ! ! D643 D(98,96,104,103) 138.4514 -DE/DX = 0.0 ! ! D644 D(98,96,104,139) -21.2766 -DE/DX = 0.0 ! ! D645 D(91,98,105,106) 21.913 -DE/DX = 0.0 ! ! D646 D(91,98,105,135) -178.2362 -DE/DX = 0.0 ! ! D647 D(96,98,105,106) -138.9293 -DE/DX = 0.0 ! ! D648 D(96,98,105,135) 20.9215 -DE/DX = 0.0 ! ! D649 D(90,99,100,79) 0.2229 -DE/DX = 0.0 ! ! D650 D(90,99,100,133) 159.0253 -DE/DX = 0.0 ! ! D651 D(129,99,100,79) -157.8263 -DE/DX = 0.0 ! ! D652 D(129,99,100,133) 0.976 -DE/DX = 0.0 ! ! D653 D(90,99,129,130) 168.3464 -DE/DX = 0.0 ! ! D654 D(90,99,129,145) -21.0939 -DE/DX = 0.0 ! ! D655 D(100,99,129,130) -33.3071 -DE/DX = 0.0 ! ! D656 D(100,99,129,145) 137.2526 -DE/DX = 0.0 ! ! D657 D(79,100,133,134) -168.3486 -DE/DX = 0.0 ! ! D658 D(79,100,133,137) 21.2146 -DE/DX = 0.0 ! ! D659 D(99,100,133,134) 32.5496 -DE/DX = 0.0 ! ! D660 D(99,100,133,137) -137.8872 -DE/DX = 0.0 ! ! D661 D(81,101,102,59) -0.288 -DE/DX = 0.0 ! ! D662 D(81,101,102,141) 158.4949 -DE/DX = 0.0 ! ! D663 D(137,101,102,59) -158.9369 -DE/DX = 0.0 ! ! D664 D(137,101,102,141) -0.154 -DE/DX = 0.0 ! ! D665 D(81,101,137,133) -20.853 -DE/DX = 0.0 ! ! D666 D(81,101,137,138) 168.4811 -DE/DX = 0.0 ! ! D667 D(102,101,137,133) 138.092 -DE/DX = 0.0 ! ! D668 D(102,101,137,138) -32.5739 -DE/DX = 0.0 ! ! D669 D(59,102,141,142) -168.0452 -DE/DX = 0.0 ! ! D670 D(59,102,141,143) 21.4959 -DE/DX = 0.0 ! ! D671 D(101,102,141,142) 32.8892 -DE/DX = 0.0 ! ! D672 D(101,102,141,143) -137.5698 -DE/DX = 0.0 ! ! D673 D(61,103,104,96) -0.2018 -DE/DX = 0.0 ! ! D674 D(61,103,104,139) 158.3493 -DE/DX = 0.0 ! ! D675 D(143,103,104,96) -158.5656 -DE/DX = 0.0 ! ! D676 D(143,103,104,139) -0.0145 -DE/DX = 0.0 ! ! D677 D(61,103,143,141) -21.3548 -DE/DX = 0.0 ! ! D678 D(61,103,143,144) 167.9766 -DE/DX = 0.0 ! ! D679 D(104,103,143,141) 137.2895 -DE/DX = 0.0 ! ! D680 D(104,103,143,144) -33.379 -DE/DX = 0.0 ! ! D681 D(96,104,139,135) 21.5027 -DE/DX = 0.0 ! ! D682 D(96,104,139,140) -168.0289 -DE/DX = 0.0 ! ! D683 D(103,104,139,135) -137.3245 -DE/DX = 0.0 ! ! D684 D(103,104,139,140) 33.1439 -DE/DX = 0.0 ! ! D685 D(98,105,106,93) 0.4094 -DE/DX = 0.0 ! ! D686 D(98,105,106,131) 159.6232 -DE/DX = 0.0 ! ! D687 D(135,105,106,93) -158.2735 -DE/DX = 0.0 ! ! D688 D(135,105,106,131) 0.9403 -DE/DX = 0.0 ! ! D689 D(98,105,135,136) 168.165 -DE/DX = 0.0 ! ! D690 D(98,105,135,139) -21.23 -DE/DX = 0.0 ! ! D691 D(106,105,135,136) -32.8412 -DE/DX = 0.0 ! ! D692 D(106,105,135,139) 137.7639 -DE/DX = 0.0 ! ! D693 D(93,106,131,132) -168.202 -DE/DX = 0.0 ! ! D694 D(93,106,131,147) 21.2999 -DE/DX = 0.0 ! ! D695 D(105,106,131,132) 32.3288 -DE/DX = 0.0 ! ! D696 D(105,106,131,147) -138.1694 -DE/DX = 0.0 ! ! D697 D(95,107,108,88) -1.18 -DE/DX = 0.0 ! ! D698 D(95,107,108,145) 157.5879 -DE/DX = 0.0 ! ! D699 D(147,107,108,88) -159.2284 -DE/DX = 0.0 ! ! D700 D(147,107,108,145) -0.4605 -DE/DX = 0.0 ! ! D701 D(95,107,147,131) -20.7169 -DE/DX = 0.0 ! ! D702 D(95,107,147,148) 168.4067 -DE/DX = 0.0 ! ! D703 D(108,107,147,131) 137.5059 -DE/DX = 0.0 ! ! D704 D(108,107,147,148) -33.3706 -DE/DX = 0.0 ! ! D705 D(88,108,145,129) 21.7687 -DE/DX = 0.0 ! ! D706 D(88,108,145,146) -167.9968 -DE/DX = 0.0 ! ! D707 D(107,108,145,129) -137.3363 -DE/DX = 0.0 ! ! D708 D(107,108,145,146) 32.8981 -DE/DX = 0.0 ! ! D709 D(64,109,113,44) 0.2115 -DE/DX = 0.0 ! ! D710 D(64,109,113,114) -170.5622 -DE/DX = 0.0 ! ! D711 D(110,109,113,44) 170.7843 -DE/DX = 0.0 ! ! D712 D(110,109,113,114) 0.0106 -DE/DX = 0.0 ! ! D713 D(62,111,127,3) 0.1742 -DE/DX = 0.0 ! ! D714 D(62,111,127,128) 170.7232 -DE/DX = 0.0 ! ! D715 D(112,111,127,3) -170.5987 -DE/DX = 0.0 ! ! D716 D(112,111,127,128) -0.0497 -DE/DX = 0.0 ! ! D717 D(46,115,117,27) 0.1051 -DE/DX = 0.0 ! ! D718 D(46,115,117,118) -170.6075 -DE/DX = 0.0 ! ! D719 D(116,115,117,27) 170.6832 -DE/DX = 0.0 ! ! D720 D(116,115,117,118) -0.0294 -DE/DX = 0.0 ! ! D721 D(29,119,121,12) 0.3624 -DE/DX = 0.0 ! ! D722 D(29,119,121,122) -170.6201 -DE/DX = 0.0 ! ! D723 D(120,119,121,12) 170.9732 -DE/DX = 0.0 ! ! D724 D(120,119,121,122) -0.0092 -DE/DX = 0.0 ! ! D725 D(14,123,125,1) 0.1688 -DE/DX = 0.0 ! ! D726 D(14,123,125,126) -170.5051 -DE/DX = 0.0 ! ! D727 D(124,123,125,1) 170.5167 -DE/DX = 0.0 ! ! D728 D(124,123,125,126) -0.1572 -DE/DX = 0.0 ! ! D729 D(99,129,145,108) -0.1687 -DE/DX = 0.0 ! ! D730 D(99,129,145,146) -170.5173 -DE/DX = 0.0 ! ! D731 D(130,129,145,108) 170.5056 -DE/DX = 0.0 ! ! D732 D(130,129,145,146) 0.1569 -DE/DX = 0.0 ! ! D733 D(106,131,147,107) -0.3637 -DE/DX = 0.0 ! ! D734 D(106,131,147,148) 170.62 -DE/DX = 0.0 ! ! D735 D(132,131,147,107) -170.9745 -DE/DX = 0.0 ! ! D736 D(132,131,147,148) 0.0092 -DE/DX = 0.0 ! ! D737 D(100,133,137,101) -0.1748 -DE/DX = 0.0 ! ! D738 D(100,133,137,138) 170.6003 -DE/DX = 0.0 ! ! D739 D(134,133,137,101) -170.725 -DE/DX = 0.0 ! ! D740 D(134,133,137,138) 0.0501 -DE/DX = 0.0 ! ! D741 D(105,135,139,104) -0.1046 -DE/DX = 0.0 ! ! D742 D(105,135,139,140) -170.684 -DE/DX = 0.0 ! ! D743 D(136,135,139,104) 170.6089 -DE/DX = 0.0 ! ! D744 D(136,135,139,140) 0.0294 -DE/DX = 0.0 ! ! D745 D(102,141,143,103) -0.2116 -DE/DX = 0.0 ! ! D746 D(102,141,143,144) 170.5621 -DE/DX = 0.0 ! ! D747 D(142,141,143,103) -170.7842 -DE/DX = 0.0 ! ! D748 D(142,141,143,144) -0.0106 -DE/DX = 0.0 ! ! D749 D(53,149,150,34) 13.5028 -DE/DX = 0.0 ! ! D750 D(53,149,150,54) 149.1007 -DE/DX = 0.0 ! ! D751 D(53,149,150,151) -98.6857 -DE/DX = 0.0 ! ! D752 D(76,149,150,34) -149.0905 -DE/DX = 0.0 ! ! D753 D(76,149,150,54) -13.4926 -DE/DX = 0.0 ! ! D754 D(76,149,150,151) 98.721 -DE/DX = 0.0 ! ! D755 D(53,149,152,151) 107.5341 -DE/DX = 0.0 ! ! D756 D(76,149,152,151) -107.5898 -DE/DX = 0.0 ! ! D757 D(151,150,152,149) -179.9809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.176604 3.267334 1.175616 2 6 0 -4.943193 1.910795 2.819596 3 6 0 -6.167957 2.489940 2.406189 4 6 0 -3.692046 -0.131454 3.388163 5 6 0 -4.937547 0.578845 3.356461 6 6 0 -2.458812 -2.134177 2.704929 7 6 0 -3.692465 -1.509495 3.061967 8 6 0 -1.237500 -3.352712 0.956995 9 6 0 -2.460505 -3.073467 1.618230 10 6 0 -0.000009 -3.274037 -1.170535 11 6 0 -1.237964 -3.458166 -0.474515 12 6 0 -6.168870 2.123617 -2.753275 13 6 0 -4.955932 3.307872 -0.966134 14 6 0 -6.175574 3.064281 -1.643869 15 6 0 -3.711447 3.223851 1.156311 16 6 0 -4.958446 3.402154 0.467601 17 6 0 -2.462481 1.917778 2.800657 18 6 0 -3.700927 2.454184 2.344634 19 6 0 -1.234180 -0.120671 3.391681 20 6 0 -2.458060 0.588295 3.339380 21 6 0 0.000004 -2.133220 2.689367 22 6 0 -1.234637 -1.517805 3.068585 23 6 0 1.237498 -3.352699 0.956985 24 6 0 0.000003 -3.065021 1.617488 25 6 0 2.462742 -3.280983 -1.167745 26 6 0 1.237950 -3.458164 -0.474525 27 6 0 -6.163458 -1.974637 -2.869907 28 6 0 -4.939010 0.091618 -3.405943 29 6 0 -6.162322 -0.625966 -3.412017 30 6 0 -3.700620 2.097654 -2.680483 31 6 0 -4.941173 1.489762 -3.068898 32 6 0 -2.479095 3.377852 -0.970114 33 6 0 -3.703361 3.037255 -1.616489 34 6 0 -1.273250 3.329049 1.193744 35 6 0 -2.481023 3.465993 0.477592 36 6 0 -0.000006 1.925804 2.795871 37 6 0 -1.240823 2.483736 2.336494 38 6 0 1.234170 -0.120651 3.391671 39 6 0 -0.000003 0.604259 3.309730 40 6 0 2.458815 -2.134137 2.704893 41 6 0 1.234638 -1.517791 3.068576 42 6 0 3.696798 -3.326785 0.947791 43 6 0 2.460508 -3.073429 1.618207 44 6 0 -6.163536 -3.377516 0.972777 45 6 0 -4.942716 -3.263854 -1.159765 46 6 0 -6.165368 -3.479945 -0.476936 47 6 0 -3.696920 -1.940877 -2.821432 48 6 0 -4.942046 -2.496326 -2.375796 49 6 0 -2.461268 0.092917 -3.398945 50 6 0 -3.696302 -0.621908 -3.337758 51 6 0 -1.241363 2.088654 -2.658277 52 6 0 -2.465024 1.484304 -3.045849 53 6 0 -1.246722 3.048066 -1.596234 54 6 0 1.273229 3.329212 1.193823 55 6 0 2.462446 1.917839 2.800703 56 6 0 1.240790 2.483839 2.336598 57 6 0 3.692038 -0.131404 3.388139 58 6 0 2.458039 0.588340 3.339354 59 6 0 4.937816 -2.128309 2.706669 60 6 0 3.692470 -1.509436 3.061923 61 6 0 4.939764 -3.063327 1.614467 62 6 0 -6.159102 -0.132601 3.467173 63 6 0 -4.937811 -2.128381 2.706719 64 6 0 -6.159424 -1.545136 3.124774 65 6 0 -3.696793 -3.326826 0.947821 66 6 0 -4.939759 -3.063392 1.614512 67 6 0 -2.462761 -3.280988 -1.167724 68 6 0 -3.698062 -3.429542 -0.464655 69 6 0 -1.237503 -1.960579 -2.835276 70 6 0 -2.462879 -2.509950 -2.379481 71 6 0 -0.000010 0.096044 -3.380211 72 6 0 -1.237437 -0.621681 -3.350539 73 6 0 1.241366 2.088622 -2.658300 74 6 0 -0.000004 1.467075 -3.012460 75 6 0 2.479130 3.377632 -0.970019 76 6 0 1.246724 3.047945 -1.596175 77 6 0 3.711471 3.223885 1.156372 78 6 0 2.481036 3.465946 0.477614 79 6 0 4.943177 1.910877 2.819689 80 6 0 3.700927 2.454260 2.344710 81 6 0 4.937532 0.578899 3.356501 82 6 0 1.237471 -1.960588 -2.835291 83 6 0 -0.000014 -2.510132 -2.369193 84 6 0 2.461254 0.092896 -3.398982 85 6 0 1.237408 -0.621690 -3.350560 86 6 0 3.700652 2.097584 -2.680467 87 6 0 2.465026 1.484265 -3.045865 88 6 0 4.955963 3.307755 -0.966077 89 6 0 3.703407 3.037112 -1.616422 90 6 0 4.958463 3.402135 0.467651 91 6 0 3.696898 -1.940909 -2.821483 92 6 0 2.462850 -2.509963 -2.379504 93 6 0 4.939006 0.091564 -3.406006 94 6 0 3.696288 -0.621947 -3.337817 95 6 0 4.941190 1.489698 -3.068898 96 6 0 4.942698 -3.263867 -1.159806 97 6 0 3.698053 -3.429531 -0.464681 98 6 0 4.942019 -2.496373 -2.375861 99 6 0 6.176620 3.267338 1.175683 100 6 0 6.167951 2.490014 2.406275 101 6 0 6.159087 -0.132545 3.467190 102 6 0 6.159428 -1.545050 3.124719 103 6 0 6.163541 -3.377442 0.972722 104 6 0 6.165357 -3.479933 -0.476978 105 6 0 6.163432 -1.974701 -2.869991 106 6 0 6.162307 -0.626035 -3.412085 107 6 0 6.168901 2.123512 -2.753212 108 6 0 6.175612 3.064138 -1.643800 109 6 0 -7.355803 -2.240163 2.765593 110 1 0 -8.303251 -1.958263 3.214395 111 6 0 -7.354140 0.649051 3.469455 112 1 0 -8.301132 0.190347 3.737136 113 6 0 -7.357832 -3.129258 1.717915 114 1 0 -8.306833 -3.524391 1.368655 115 6 0 -7.361727 -3.338346 -1.246547 116 1 0 -8.310732 -3.676196 -0.841856 117 6 0 -7.360439 -2.605623 -2.409064 118 1 0 -8.308768 -2.386024 -2.889770 119 6 0 -7.357360 0.146883 -3.537254 120 1 0 -8.303842 -0.344419 -3.740080 121 6 0 -7.359344 1.483092 -3.212806 122 1 0 -8.308704 2.008333 -3.169082 123 6 0 -7.373767 3.397510 -0.939480 124 1 0 -8.323144 3.420644 -1.465509 125 6 0 -7.374715 3.494554 0.431766 126 1 0 -8.324390 3.594073 0.948414 127 6 0 -7.358923 1.924500 2.955602 128 1 0 -8.309064 2.434797 2.831957 129 6 0 7.374748 3.494508 0.431822 130 1 0 8.324417 3.594051 0.948476 131 6 0 7.357369 0.146805 -3.537291 132 1 0 8.303838 -0.344507 -3.740155 133 6 0 7.358918 1.924583 2.955736 134 1 0 8.309048 2.434918 2.832168 135 6 0 7.360416 -2.605706 -2.409157 136 1 0 8.308736 -2.386158 -2.889904 137 6 0 7.354129 0.649127 3.469547 138 1 0 8.301108 0.190433 3.737291 139 6 0 7.361711 -3.338386 -1.246618 140 1 0 8.310712 -3.676263 -0.841941 141 6 0 7.355821 -2.240046 2.765507 142 1 0 8.303272 -1.958115 3.214283 143 6 0 7.357850 -3.129141 1.717835 144 1 0 8.306854 -3.524246 1.368550 145 6 0 7.373811 3.397392 -0.939412 146 1 0 8.323191 3.420500 -1.465437 147 6 0 7.359378 1.482985 -3.212767 148 1 0 8.308744 2.008214 -3.169019 149 6 0 0.000045 3.377616 -0.990509 150 6 0 0.000044 3.716474 0.539607 151 1 0 -0.000299 5.133206 0.613342 152 1 0 0.000039 4.681729 -0.339110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265701 0.0115264 0.0114397 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.30484 -10.22202 -10.22200 -10.21944 -10.21944 Alpha occ. eigenvalues -- -10.21793 -10.21792 -10.21698 -10.21697 -10.21618 Alpha occ. eigenvalues -- -10.21578 -10.21407 -10.21407 -10.21396 -10.21396 Alpha occ. eigenvalues -- -10.21341 -10.21337 -10.21325 -10.21318 -10.21300 Alpha occ. eigenvalues -- -10.21300 -10.21298 -10.21287 -10.21266 -10.21252 Alpha occ. eigenvalues -- -10.21251 -10.21251 -10.21250 -10.21244 -10.21243 Alpha occ. eigenvalues -- -10.21233 -10.21226 -10.21218 -10.21208 -10.21208 Alpha occ. eigenvalues -- -10.21207 -10.21201 -10.21199 -10.21199 -10.21198 Alpha occ. eigenvalues -- -10.21198 -10.21197 -10.21197 -10.21195 -10.21195 Alpha occ. eigenvalues -- -10.21190 -10.21186 -10.21185 -10.21179 -10.21156 Alpha occ. eigenvalues -- -10.21156 -10.21151 -10.21151 -10.21144 -10.21144 Alpha occ. eigenvalues -- -10.21142 -10.21142 -10.21140 -10.21140 -10.21138 Alpha occ. eigenvalues -- -10.21138 -10.21133 -10.21132 -10.21129 -10.21129 Alpha occ. eigenvalues -- -10.21117 -10.21114 -10.21103 -10.21101 -10.21101 Alpha occ. eigenvalues -- -10.21096 -10.21096 -10.21092 -10.21092 -10.21091 Alpha occ. eigenvalues -- -10.21087 -10.21085 -10.21079 -10.21079 -10.21069 Alpha occ. eigenvalues -- -10.21069 -10.21058 -10.21054 -10.21054 -10.21046 Alpha occ. eigenvalues -- -10.21046 -10.21042 -10.21042 -10.21036 -10.21033 Alpha occ. eigenvalues -- -10.21021 -10.21021 -10.21011 -10.21011 -10.20976 Alpha occ. eigenvalues -- -10.20976 -10.20939 -10.20939 -10.20932 -10.20932 Alpha occ. eigenvalues -- -10.20905 -10.20905 -10.20899 -10.20898 -10.20788 Alpha occ. eigenvalues -- -10.20788 -10.20671 -10.20671 -10.20643 -10.20642 Alpha occ. eigenvalues -- -10.20341 -10.20341 -10.20231 -10.20231 -10.20223 Alpha occ. eigenvalues -- -10.20223 -10.20219 -10.20219 -10.20156 -10.20156 Alpha occ. eigenvalues -- -10.20146 -10.20146 -10.20112 -10.20112 -10.20075 Alpha occ. eigenvalues -- -10.20075 -10.20040 -10.20040 -10.19871 -10.19871 Alpha occ. eigenvalues -- -0.94118 -0.93100 -0.92708 -0.92510 -0.91540 Alpha occ. eigenvalues -- -0.91427 -0.90887 -0.90174 -0.89779 -0.89625 Alpha occ. eigenvalues -- -0.89557 -0.88531 -0.88496 -0.88136 -0.87205 Alpha occ. eigenvalues -- -0.87110 -0.87056 -0.86714 -0.85459 -0.85018 Alpha occ. eigenvalues -- -0.84865 -0.84502 -0.84453 -0.84142 -0.83903 Alpha occ. eigenvalues -- -0.83613 -0.83581 -0.82333 -0.82199 -0.81427 Alpha occ. eigenvalues -- -0.81176 -0.80900 -0.80369 -0.80269 -0.79847 Alpha occ. eigenvalues -- -0.79740 -0.78982 -0.78697 -0.77493 -0.77484 Alpha occ. eigenvalues -- -0.77473 -0.77440 -0.77413 -0.76892 -0.76740 Alpha occ. eigenvalues -- -0.76617 -0.76542 -0.75563 -0.75489 -0.74537 Alpha occ. eigenvalues -- -0.74089 -0.74015 -0.73836 -0.73802 -0.73791 Alpha occ. eigenvalues -- -0.73141 -0.72708 -0.72269 -0.72218 -0.71963 Alpha occ. eigenvalues -- -0.71841 -0.71437 -0.70568 -0.69017 -0.68423 Alpha occ. eigenvalues -- -0.67977 -0.66773 -0.66651 -0.66626 -0.66558 Alpha occ. eigenvalues -- -0.66510 -0.66047 -0.65624 -0.65427 -0.65251 Alpha occ. eigenvalues -- -0.65201 -0.65174 -0.65138 -0.63090 -0.62574 Alpha occ. eigenvalues -- -0.62478 -0.62360 -0.62011 -0.61913 -0.61688 Alpha occ. eigenvalues -- -0.61657 -0.61631 -0.61285 -0.61140 -0.60252 Alpha occ. eigenvalues -- -0.60203 -0.60184 -0.59966 -0.58201 -0.57892 Alpha occ. eigenvalues -- -0.57875 -0.57704 -0.57586 -0.57518 -0.57426 Alpha occ. eigenvalues -- -0.56720 -0.56642 -0.55278 -0.53936 -0.53566 Alpha occ. eigenvalues -- -0.53471 -0.53366 -0.53340 -0.53309 -0.53294 Alpha occ. eigenvalues -- -0.53251 -0.53006 -0.52864 -0.52837 -0.52379 Alpha occ. eigenvalues -- -0.52053 -0.51896 -0.51455 -0.51451 -0.51246 Alpha occ. eigenvalues -- -0.50981 -0.50439 -0.49609 -0.49549 -0.49389 Alpha occ. eigenvalues -- -0.49332 -0.49305 -0.48773 -0.48692 -0.48417 Alpha occ. eigenvalues -- -0.48290 -0.46958 -0.46805 -0.46776 -0.46698 Alpha occ. eigenvalues -- -0.46532 -0.46490 -0.46407 -0.46361 -0.46074 Alpha occ. eigenvalues -- -0.45943 -0.45404 -0.45361 -0.45322 -0.45243 Alpha occ. eigenvalues -- -0.45195 -0.45168 -0.45039 -0.44622 -0.44617 Alpha occ. eigenvalues -- -0.44409 -0.44341 -0.44233 -0.44208 -0.44149 Alpha occ. eigenvalues -- -0.44087 -0.44043 -0.43949 -0.43918 -0.43726 Alpha occ. eigenvalues -- -0.43406 -0.43375 -0.43235 -0.43106 -0.42845 Alpha occ. eigenvalues -- -0.42837 -0.42389 -0.42288 -0.42235 -0.41964 Alpha occ. eigenvalues -- -0.41920 -0.41905 -0.41872 -0.41544 -0.41369 Alpha occ. eigenvalues -- -0.41282 -0.41005 -0.40993 -0.40949 -0.40895 Alpha occ. eigenvalues -- -0.40879 -0.40785 -0.40464 -0.40429 -0.40368 Alpha occ. eigenvalues -- -0.40338 -0.40328 -0.40092 -0.39881 -0.39836 Alpha occ. eigenvalues -- -0.39767 -0.38962 -0.38868 -0.38572 -0.37919 Alpha occ. eigenvalues -- -0.37882 -0.37643 -0.37133 -0.37099 -0.36863 Alpha occ. eigenvalues -- -0.36822 -0.36663 -0.35907 -0.35835 -0.35748 Alpha occ. eigenvalues -- -0.35665 -0.35501 -0.35254 -0.35235 -0.35235 Alpha occ. eigenvalues -- -0.35151 -0.34946 -0.34378 -0.34180 -0.34088 Alpha occ. eigenvalues -- -0.33992 -0.33851 -0.33815 -0.33629 -0.33560 Alpha occ. eigenvalues -- -0.33245 -0.33183 -0.32898 -0.32868 -0.32742 Alpha occ. eigenvalues -- -0.32504 -0.32307 -0.31723 -0.31619 -0.31481 Alpha occ. eigenvalues -- -0.31288 -0.31233 -0.31168 -0.31160 -0.30468 Alpha occ. eigenvalues -- -0.30326 -0.30225 -0.29903 -0.29689 -0.29311 Alpha occ. eigenvalues -- -0.28761 -0.28692 -0.27312 -0.27273 -0.27261 Alpha occ. eigenvalues -- -0.26966 -0.26488 -0.26026 -0.25932 -0.25887 Alpha occ. eigenvalues -- -0.25764 -0.25736 -0.25173 -0.24559 -0.24353 Alpha occ. eigenvalues -- -0.24137 -0.24010 -0.23843 -0.22861 -0.22303 Alpha occ. eigenvalues -- -0.22189 -0.21760 -0.21594 -0.21536 -0.21400 Alpha occ. eigenvalues -- -0.20819 -0.20391 -0.19276 -0.17695 -0.15899 Alpha occ. eigenvalues -- -0.15463 Alpha virt. eigenvalues -- -0.10370 -0.09091 -0.07684 -0.06505 -0.06114 Alpha virt. eigenvalues -- -0.05476 -0.05461 -0.05277 -0.05059 -0.04943 Alpha virt. eigenvalues -- -0.04925 -0.04777 -0.04320 -0.04308 -0.04274 Alpha virt. eigenvalues -- -0.04037 -0.02765 -0.02100 -0.02094 -0.01835 Alpha virt. eigenvalues -- -0.01797 -0.01712 -0.01487 -0.01147 -0.00238 Alpha virt. eigenvalues -- -0.00163 -0.00144 0.00558 0.00858 0.01468 Alpha virt. eigenvalues -- 0.01652 0.01674 0.02015 0.02892 0.03070 Alpha virt. eigenvalues -- 0.04258 0.04778 0.05269 0.05557 0.05700 Alpha virt. eigenvalues -- 0.05733 0.06589 0.07058 0.07684 0.07739 Alpha virt. eigenvalues -- 0.07897 0.08074 0.08165 0.08484 0.08517 Alpha virt. eigenvalues -- 0.08934 0.09031 0.09074 0.09165 0.09725 Alpha virt. eigenvalues -- 0.10435 0.10769 0.10912 0.11440 0.11614 Alpha virt. eigenvalues -- 0.11619 0.12355 0.12436 0.12514 0.12526 Alpha virt. eigenvalues -- 0.12563 0.12624 0.12686 0.13255 0.13265 Alpha virt. eigenvalues -- 0.13479 0.13769 0.13828 0.13956 0.13989 Alpha virt. eigenvalues -- 0.14774 0.16637 0.17440 0.17915 0.18048 Alpha virt. eigenvalues -- 0.18098 0.18267 0.18528 0.19050 0.19282 Alpha virt. eigenvalues -- 0.19559 0.19975 0.20501 0.21085 0.21283 Alpha virt. eigenvalues -- 0.21399 0.21525 0.21691 0.21728 0.21841 Alpha virt. eigenvalues -- 0.21901 0.21971 0.22251 0.22376 0.22622 Alpha virt. eigenvalues -- 0.22673 0.22879 0.23025 0.23167 0.23285 Alpha virt. eigenvalues -- 0.23868 0.23938 0.24035 0.24145 0.24179 Alpha virt. eigenvalues -- 0.24467 0.24586 0.24735 0.24749 0.24863 Alpha virt. eigenvalues -- 0.24923 0.25252 0.25383 0.25482 0.25676 Alpha virt. eigenvalues -- 0.25677 0.25778 0.25890 0.26013 0.26530 Alpha virt. eigenvalues -- 0.27254 0.27363 0.27542 0.27556 0.27585 Alpha virt. eigenvalues -- 0.27888 0.27897 0.28006 0.28268 0.28630 Alpha virt. eigenvalues -- 0.28660 0.28680 0.29196 0.30018 0.30392 Alpha virt. eigenvalues -- 0.30441 0.31243 0.31382 0.31666 0.31706 Alpha virt. eigenvalues -- 0.31710 0.31756 0.32554 0.32680 0.32811 Alpha virt. eigenvalues -- 0.32891 0.32975 0.32977 0.33101 0.33179 Alpha virt. eigenvalues -- 0.33347 0.33518 0.33810 0.34005 0.34013 Alpha virt. eigenvalues -- 0.34418 0.35246 0.35353 0.35469 0.36641 Alpha virt. eigenvalues -- 0.37071 0.37242 0.37363 0.37445 0.37797 Alpha virt. eigenvalues -- 0.37871 0.38096 0.38165 0.38295 0.38782 Alpha virt. eigenvalues -- 0.39569 0.39705 0.40049 0.40133 0.40280 Alpha virt. eigenvalues -- 0.40590 0.41125 0.42300 0.42517 0.42874 Alpha virt. eigenvalues -- 0.43116 0.43234 0.43261 0.43361 0.44419 Alpha virt. eigenvalues -- 0.44591 0.44782 0.45140 0.45259 0.45335 Alpha virt. eigenvalues -- 0.45462 0.45572 0.45713 0.46034 0.46273 Alpha virt. eigenvalues -- 0.46440 0.46458 0.46641 0.46668 0.46760 Alpha virt. eigenvalues -- 0.47011 0.47286 0.47391 0.47446 0.47564 Alpha virt. eigenvalues -- 0.47806 0.47821 0.47899 0.47943 0.47980 Alpha virt. eigenvalues -- 0.48118 0.48231 0.48281 0.48492 0.48698 Alpha virt. eigenvalues -- 0.48879 0.49155 0.49304 0.49405 0.49712 Alpha virt. eigenvalues -- 0.49859 0.50174 0.50317 0.50379 0.50489 Alpha virt. eigenvalues -- 0.50624 0.50655 0.50852 0.50924 0.50972 Alpha virt. eigenvalues -- 0.51132 0.51159 0.51460 0.51462 0.51527 Alpha virt. eigenvalues -- 0.51680 0.51720 0.51840 0.51841 0.52031 Alpha virt. eigenvalues -- 0.52054 0.52098 0.52146 0.52359 0.52531 Alpha virt. eigenvalues -- 0.52802 0.52834 0.52849 0.52979 0.53072 Alpha virt. eigenvalues -- 0.53077 0.53153 0.53166 0.53180 0.53231 Alpha virt. eigenvalues -- 0.53236 0.53377 0.53499 0.53530 0.53598 Alpha virt. eigenvalues -- 0.53668 0.53804 0.53977 0.54124 0.54191 Alpha virt. eigenvalues -- 0.54219 0.54298 0.54305 0.54329 0.54530 Alpha virt. eigenvalues -- 0.54565 0.54639 0.54697 0.54887 0.54920 Alpha virt. eigenvalues -- 0.54951 0.55019 0.55068 0.55133 0.55355 Alpha virt. eigenvalues -- 0.55495 0.55520 0.55586 0.55629 0.55670 Alpha virt. eigenvalues -- 0.55799 0.55842 0.55908 0.55914 0.56051 Alpha virt. eigenvalues -- 0.56060 0.56261 0.56381 0.56403 0.56663 Alpha virt. eigenvalues -- 0.56664 0.56716 0.56914 0.56939 0.56952 Alpha virt. eigenvalues -- 0.57021 0.57228 0.57471 0.57483 0.57712 Alpha virt. eigenvalues -- 0.57805 0.57948 0.57979 0.57985 0.58002 Alpha virt. eigenvalues -- 0.58038 0.58111 0.58186 0.58190 0.58272 Alpha virt. eigenvalues -- 0.58338 0.58421 0.58530 0.58626 0.58737 Alpha virt. eigenvalues -- 0.58776 0.58973 0.59029 0.59082 0.59109 Alpha virt. eigenvalues -- 0.59142 0.59160 0.59333 0.59467 0.59476 Alpha virt. eigenvalues -- 0.59660 0.59881 0.59920 0.60046 0.60132 Alpha virt. eigenvalues -- 0.60246 0.60421 0.60650 0.60796 0.60874 Alpha virt. eigenvalues -- 0.60981 0.61028 0.61145 0.61207 0.61219 Alpha virt. eigenvalues -- 0.61258 0.61462 0.61529 0.61586 0.61622 Alpha virt. eigenvalues -- 0.61838 0.62033 0.62305 0.62398 0.62528 Alpha virt. eigenvalues -- 0.62677 0.62780 0.62959 0.63279 0.63594 Alpha virt. eigenvalues -- 0.63811 0.63843 0.64010 0.64099 0.64145 Alpha virt. eigenvalues -- 0.64496 0.64621 0.64655 0.64752 0.64955 Alpha virt. eigenvalues -- 0.65124 0.65187 0.65428 0.65571 0.65619 Alpha virt. eigenvalues -- 0.65957 0.66444 0.66522 0.66550 0.66925 Alpha virt. eigenvalues -- 0.67084 0.67213 0.67395 0.67563 0.67740 Alpha virt. eigenvalues -- 0.67892 0.68004 0.68141 0.68198 0.68298 Alpha virt. eigenvalues -- 0.68414 0.68582 0.68667 0.68703 0.68707 Alpha virt. eigenvalues -- 0.68781 0.68908 0.68956 0.69059 0.69184 Alpha virt. eigenvalues -- 0.69451 0.69498 0.69605 0.69637 0.70220 Alpha virt. eigenvalues -- 0.70258 0.70484 0.70583 0.70710 0.71012 Alpha virt. eigenvalues -- 0.71119 0.71481 0.71786 0.71788 0.72726 Alpha virt. eigenvalues -- 0.73143 0.73233 0.73592 0.73802 0.74057 Alpha virt. eigenvalues -- 0.74203 0.74268 0.74279 0.74588 0.74603 Alpha virt. eigenvalues -- 0.74999 0.75204 0.75449 0.75464 0.75777 Alpha virt. eigenvalues -- 0.75796 0.75882 0.76018 0.76073 0.76390 Alpha virt. eigenvalues -- 0.76427 0.76468 0.76571 0.76612 0.76763 Alpha virt. eigenvalues -- 0.76903 0.77310 0.77435 0.77472 0.77543 Alpha virt. eigenvalues -- 0.77596 0.77821 0.77846 0.78235 0.78312 Alpha virt. eigenvalues -- 0.78991 0.79096 0.79593 0.79692 0.79779 Alpha virt. eigenvalues -- 0.80058 0.80174 0.80240 0.80371 0.80485 Alpha virt. eigenvalues -- 0.80535 0.80572 0.80624 0.80759 0.80959 Alpha virt. eigenvalues -- 0.81181 0.81441 0.82195 0.82293 0.82295 Alpha virt. eigenvalues -- 0.82626 0.82688 0.82821 0.83178 0.83251 Alpha virt. eigenvalues -- 0.83439 0.83824 0.84296 0.84547 0.84589 Alpha virt. eigenvalues -- 0.84820 0.85024 0.85134 0.85239 0.85871 Alpha virt. eigenvalues -- 0.85947 0.85958 0.86143 0.86165 0.86379 Alpha virt. eigenvalues -- 0.86489 0.86762 0.86768 0.86791 0.87057 Alpha virt. eigenvalues -- 0.87082 0.87423 0.87801 0.87947 0.87996 Alpha virt. eigenvalues -- 0.88007 0.88502 0.88580 0.88580 0.88641 Alpha virt. eigenvalues -- 0.88761 0.88824 0.88883 0.88988 0.89374 Alpha virt. eigenvalues -- 0.89441 0.89487 0.89669 0.90211 0.90263 Alpha virt. eigenvalues -- 0.90893 0.91315 0.91422 0.91482 0.91561 Alpha virt. eigenvalues -- 0.91698 0.91947 0.91991 0.92189 0.92565 Alpha virt. eigenvalues -- 0.93067 0.93369 0.93388 0.93930 0.94036 Alpha virt. eigenvalues -- 0.94038 0.94694 0.95004 0.95172 0.95812 Alpha virt. eigenvalues -- 0.96147 0.96370 0.96692 0.96807 0.97159 Alpha virt. eigenvalues -- 0.97511 0.97691 0.97941 0.98168 0.98275 Alpha virt. eigenvalues -- 0.98458 0.98512 0.98722 0.98879 0.98950 Alpha virt. eigenvalues -- 0.99309 0.99456 0.99618 1.00016 1.00319 Alpha virt. eigenvalues -- 1.00441 1.00530 1.00810 1.00850 1.01028 Alpha virt. eigenvalues -- 1.01730 1.02039 1.02080 1.02259 1.02641 Alpha virt. eigenvalues -- 1.02664 1.02742 1.02747 1.02914 1.03031 Alpha virt. eigenvalues -- 1.03464 1.03620 1.04080 1.04149 1.04398 Alpha virt. eigenvalues -- 1.04623 1.04899 1.05304 1.05423 1.05476 Alpha virt. eigenvalues -- 1.05540 1.05716 1.05779 1.06335 1.06650 Alpha virt. eigenvalues -- 1.06968 1.07082 1.07348 1.07443 1.07702 Alpha virt. eigenvalues -- 1.07776 1.08043 1.08583 1.08750 1.09191 Alpha virt. eigenvalues -- 1.09440 1.09754 1.09818 1.10017 1.10204 Alpha virt. eigenvalues -- 1.10405 1.10416 1.10601 1.10672 1.10837 Alpha virt. eigenvalues -- 1.10839 1.10904 1.11067 1.11249 1.11451 Alpha virt. eigenvalues -- 1.12176 1.12272 1.12482 1.12519 1.12607 Alpha virt. eigenvalues -- 1.12698 1.12882 1.13313 1.13444 1.13563 Alpha virt. eigenvalues -- 1.13873 1.13968 1.14641 1.14959 1.15561 Alpha virt. eigenvalues -- 1.15636 1.15860 1.15996 1.16141 1.16461 Alpha virt. eigenvalues -- 1.16718 1.16765 1.16828 1.16978 1.16988 Alpha virt. eigenvalues -- 1.17124 1.17330 1.17544 1.17931 1.18023 Alpha virt. eigenvalues -- 1.18392 1.18566 1.18623 1.18859 1.18915 Alpha virt. eigenvalues -- 1.19085 1.19212 1.19307 1.19687 1.20338 Alpha virt. eigenvalues -- 1.20487 1.20624 1.21075 1.21505 1.21641 Alpha virt. eigenvalues -- 1.21715 1.22172 1.22224 1.22604 1.22883 Alpha virt. eigenvalues -- 1.23060 1.23393 1.23639 1.23701 1.23757 Alpha virt. eigenvalues -- 1.24033 1.24038 1.24985 1.25062 1.25299 Alpha virt. eigenvalues -- 1.25699 1.25789 1.25827 1.26115 1.26316 Alpha virt. eigenvalues -- 1.26443 1.26597 1.27073 1.27174 1.27338 Alpha virt. eigenvalues -- 1.27478 1.27618 1.27878 1.27951 1.28287 Alpha virt. eigenvalues -- 1.28470 1.28501 1.28581 1.28821 1.29300 Alpha virt. eigenvalues -- 1.29386 1.29568 1.29832 1.30104 1.30140 Alpha virt. eigenvalues -- 1.30452 1.30547 1.30734 1.30975 1.31265 Alpha virt. eigenvalues -- 1.31401 1.31424 1.31541 1.31605 1.31848 Alpha virt. eigenvalues -- 1.31850 1.31979 1.32083 1.32377 1.32852 Alpha virt. eigenvalues -- 1.33034 1.33114 1.33821 1.33881 1.33926 Alpha virt. eigenvalues -- 1.34428 1.34611 1.34690 1.35423 1.35711 Alpha virt. eigenvalues -- 1.35868 1.35935 1.36047 1.36774 1.36989 Alpha virt. eigenvalues -- 1.37098 1.37327 1.37480 1.38079 1.38194 Alpha virt. eigenvalues -- 1.38345 1.38629 1.39046 1.39055 1.39127 Alpha virt. eigenvalues -- 1.39303 1.39477 1.40206 1.40488 1.40773 Alpha virt. eigenvalues -- 1.41064 1.41396 1.41431 1.41589 1.41993 Alpha virt. eigenvalues -- 1.42416 1.43084 1.43192 1.43406 1.43619 Alpha virt. eigenvalues -- 1.43648 1.43958 1.44218 1.44669 1.45318 Alpha virt. eigenvalues -- 1.45371 1.45524 1.45983 1.46465 1.46900 Alpha virt. eigenvalues -- 1.46902 1.47095 1.47193 1.47788 1.47935 Alpha virt. eigenvalues -- 1.47943 1.47961 1.48445 1.48594 1.48660 Alpha virt. eigenvalues -- 1.48700 1.48901 1.49135 1.49410 1.49440 Alpha virt. eigenvalues -- 1.49761 1.49766 1.50007 1.50193 1.50484 Alpha virt. eigenvalues -- 1.50571 1.50632 1.50897 1.50946 1.51018 Alpha virt. eigenvalues -- 1.51477 1.51498 1.51968 1.52077 1.52369 Alpha virt. eigenvalues -- 1.52568 1.52767 1.52810 1.53203 1.53342 Alpha virt. eigenvalues -- 1.53468 1.53529 1.53785 1.54074 1.54141 Alpha virt. eigenvalues -- 1.54185 1.54612 1.54831 1.54924 1.54970 Alpha virt. eigenvalues -- 1.55233 1.55442 1.55463 1.56065 1.56135 Alpha virt. eigenvalues -- 1.56345 1.56357 1.56770 1.56870 1.56902 Alpha virt. eigenvalues -- 1.57212 1.57586 1.57831 1.58175 1.58427 Alpha virt. eigenvalues -- 1.58563 1.58920 1.58949 1.59232 1.59320 Alpha virt. eigenvalues -- 1.59323 1.59463 1.59952 1.60348 1.60763 Alpha virt. eigenvalues -- 1.60945 1.61359 1.61446 1.61635 1.61679 Alpha virt. eigenvalues -- 1.61714 1.62253 1.62490 1.62673 1.62728 Alpha virt. eigenvalues -- 1.63059 1.63411 1.63595 1.63882 1.64055 Alpha virt. eigenvalues -- 1.64251 1.64559 1.64575 1.64874 1.65045 Alpha virt. eigenvalues -- 1.65109 1.65192 1.65449 1.65489 1.65741 Alpha virt. eigenvalues -- 1.65845 1.66109 1.66636 1.66958 1.67476 Alpha virt. eigenvalues -- 1.67686 1.68346 1.68831 1.69062 1.69392 Alpha virt. eigenvalues -- 1.69649 1.70234 1.70378 1.70547 1.70701 Alpha virt. eigenvalues -- 1.70712 1.71362 1.71538 1.71624 1.71809 Alpha virt. eigenvalues -- 1.71953 1.72377 1.72380 1.72797 1.72914 Alpha virt. eigenvalues -- 1.73338 1.73595 1.73812 1.73945 1.74382 Alpha virt. eigenvalues -- 1.74397 1.74490 1.74551 1.74724 1.75025 Alpha virt. eigenvalues -- 1.75026 1.75273 1.75447 1.75927 1.75938 Alpha virt. eigenvalues -- 1.76290 1.76397 1.76634 1.76662 1.77036 Alpha virt. eigenvalues -- 1.77063 1.77283 1.77345 1.77463 1.77481 Alpha virt. eigenvalues -- 1.77791 1.77801 1.78053 1.78283 1.78435 Alpha virt. eigenvalues -- 1.78547 1.78673 1.78735 1.78854 1.79040 Alpha virt. eigenvalues -- 1.79149 1.79307 1.79641 1.79715 1.80195 Alpha virt. eigenvalues -- 1.80217 1.80358 1.80709 1.80944 1.81303 Alpha virt. eigenvalues -- 1.81454 1.81579 1.81751 1.81926 1.82512 Alpha virt. eigenvalues -- 1.82677 1.82875 1.83131 1.83406 1.83610 Alpha virt. eigenvalues -- 1.83964 1.84188 1.84302 1.84383 1.84436 Alpha virt. eigenvalues -- 1.84504 1.84606 1.84897 1.84900 1.84948 Alpha virt. eigenvalues -- 1.84966 1.85134 1.85224 1.85266 1.85448 Alpha virt. eigenvalues -- 1.85777 1.86319 1.86409 1.86817 1.86845 Alpha virt. eigenvalues -- 1.87065 1.87164 1.87463 1.87488 1.87723 Alpha virt. eigenvalues -- 1.87798 1.88078 1.88493 1.88544 1.88703 Alpha virt. eigenvalues -- 1.88899 1.88917 1.89212 1.89304 1.89720 Alpha virt. eigenvalues -- 1.89874 1.89893 1.89977 1.90153 1.90864 Alpha virt. eigenvalues -- 1.91220 1.91345 1.91564 1.91689 1.91920 Alpha virt. eigenvalues -- 1.92384 1.92432 1.92676 1.92687 1.92821 Alpha virt. eigenvalues -- 1.92972 1.93123 1.93265 1.93285 1.93557 Alpha virt. eigenvalues -- 1.93620 1.93921 1.93999 1.94390 1.94708 Alpha virt. eigenvalues -- 1.94763 1.95171 1.95450 1.95736 1.95755 Alpha virt. eigenvalues -- 1.95782 1.96084 1.96170 1.96301 1.96657 Alpha virt. eigenvalues -- 1.96947 1.97150 1.97486 1.97589 1.98048 Alpha virt. eigenvalues -- 1.98159 1.98179 1.98433 1.98639 1.99038 Alpha virt. eigenvalues -- 1.99099 1.99481 1.99653 1.99833 2.00119 Alpha virt. eigenvalues -- 2.00220 2.00338 2.01318 2.01699 2.01853 Alpha virt. eigenvalues -- 2.02310 2.02463 2.02714 2.02967 2.03116 Alpha virt. eigenvalues -- 2.03207 2.03369 2.03740 2.04199 2.04433 Alpha virt. eigenvalues -- 2.04977 2.05214 2.05438 2.05628 2.06001 Alpha virt. eigenvalues -- 2.06703 2.06821 2.06873 2.07096 2.07390 Alpha virt. eigenvalues -- 2.08214 2.09227 2.09938 2.10120 2.10234 Alpha virt. eigenvalues -- 2.10237 2.10608 2.10792 2.10999 2.11522 Alpha virt. eigenvalues -- 2.11796 2.12017 2.12083 2.12231 2.12461 Alpha virt. eigenvalues -- 2.12684 2.12885 2.14279 2.14436 2.14539 Alpha virt. eigenvalues -- 2.14797 2.15204 2.15375 2.15552 2.15789 Alpha virt. eigenvalues -- 2.16016 2.16389 2.16425 2.16682 2.16768 Alpha virt. eigenvalues -- 2.16958 2.17028 2.17244 2.17417 2.17437 Alpha virt. eigenvalues -- 2.17493 2.17866 2.17959 2.18420 2.18656 Alpha virt. eigenvalues -- 2.18666 2.18708 2.18930 2.19021 2.19111 Alpha virt. eigenvalues -- 2.19281 2.19311 2.19327 2.19774 2.19805 Alpha virt. eigenvalues -- 2.20263 2.20398 2.20533 2.20954 2.20994 Alpha virt. eigenvalues -- 2.21369 2.21435 2.21528 2.21574 2.21672 Alpha virt. eigenvalues -- 2.22280 2.22562 2.22615 2.22896 2.22975 Alpha virt. eigenvalues -- 2.23051 2.23360 2.23490 2.23507 2.23530 Alpha virt. eigenvalues -- 2.23578 2.23674 2.23990 2.24052 2.24231 Alpha virt. eigenvalues -- 2.24377 2.24782 2.25176 2.25339 2.25813 Alpha virt. eigenvalues -- 2.26035 2.26191 2.26502 2.26519 2.26612 Alpha virt. eigenvalues -- 2.26744 2.26822 2.26962 2.27352 2.27419 Alpha virt. eigenvalues -- 2.27530 2.27547 2.27874 2.27915 2.28157 Alpha virt. eigenvalues -- 2.28169 2.28300 2.28391 2.28536 2.29040 Alpha virt. eigenvalues -- 2.29222 2.29583 2.29781 2.30138 2.30543 Alpha virt. eigenvalues -- 2.30594 2.30894 2.31196 2.31466 2.32016 Alpha virt. eigenvalues -- 2.32335 2.32486 2.32604 2.32937 2.33003 Alpha virt. eigenvalues -- 2.33615 2.33706 2.34454 2.34933 2.35026 Alpha virt. eigenvalues -- 2.36072 2.36430 2.36460 2.36684 2.37057 Alpha virt. eigenvalues -- 2.37966 2.38084 2.38811 2.38913 2.39282 Alpha virt. eigenvalues -- 2.40077 2.40386 2.41012 2.41013 2.41268 Alpha virt. eigenvalues -- 2.41291 2.41595 2.41926 2.42333 2.42698 Alpha virt. eigenvalues -- 2.42909 2.43514 2.44300 2.45392 2.45531 Alpha virt. eigenvalues -- 2.45599 2.45757 2.46136 2.46307 2.48130 Alpha virt. eigenvalues -- 2.48454 2.48991 2.49046 2.49400 2.49761 Alpha virt. eigenvalues -- 2.50137 2.50203 2.50311 2.50675 2.50986 Alpha virt. eigenvalues -- 2.51317 2.51373 2.51733 2.51811 2.52044 Alpha virt. eigenvalues -- 2.52332 2.52388 2.53250 2.53495 2.53803 Alpha virt. eigenvalues -- 2.53830 2.53990 2.54237 2.54556 2.54677 Alpha virt. eigenvalues -- 2.54920 2.54995 2.55668 2.55714 2.55792 Alpha virt. eigenvalues -- 2.55871 2.56362 2.56559 2.56758 2.57124 Alpha virt. eigenvalues -- 2.57156 2.57619 2.57749 2.57837 2.57942 Alpha virt. eigenvalues -- 2.58118 2.58569 2.58740 2.58980 2.59114 Alpha virt. eigenvalues -- 2.59256 2.59816 2.60031 2.60202 2.60366 Alpha virt. eigenvalues -- 2.60398 2.60641 2.60893 2.61007 2.61120 Alpha virt. eigenvalues -- 2.61345 2.61535 2.61634 2.61831 2.61950 Alpha virt. eigenvalues -- 2.62064 2.62449 2.62753 2.62766 2.63233 Alpha virt. eigenvalues -- 2.63628 2.64109 2.64124 2.64552 2.64739 Alpha virt. eigenvalues -- 2.65385 2.65668 2.66225 2.66429 2.66510 Alpha virt. eigenvalues -- 2.66638 2.66770 2.67080 2.67191 2.67220 Alpha virt. eigenvalues -- 2.67403 2.67427 2.68115 2.68158 2.69045 Alpha virt. eigenvalues -- 2.69202 2.69524 2.70070 2.70605 2.70643 Alpha virt. eigenvalues -- 2.70914 2.71064 2.71338 2.71440 2.72110 Alpha virt. eigenvalues -- 2.73277 2.73462 2.73679 2.73708 2.74015 Alpha virt. eigenvalues -- 2.74164 2.74288 2.74389 2.74498 2.74644 Alpha virt. eigenvalues -- 2.74692 2.75405 2.75820 2.76220 2.76252 Alpha virt. eigenvalues -- 2.76571 2.76717 2.76961 2.76997 2.77302 Alpha virt. eigenvalues -- 2.77623 2.77857 2.77995 2.78038 2.78544 Alpha virt. eigenvalues -- 2.78555 2.79235 2.79503 2.79697 2.79951 Alpha virt. eigenvalues -- 2.80027 2.80187 2.80285 2.80497 2.80616 Alpha virt. eigenvalues -- 2.80875 2.81055 2.81195 2.81339 2.81376 Alpha virt. eigenvalues -- 2.82039 2.82052 2.82152 2.82285 2.82424 Alpha virt. eigenvalues -- 2.82701 2.82925 2.83404 2.83492 2.83598 Alpha virt. eigenvalues -- 2.83673 2.84215 2.84286 2.84501 2.85240 Alpha virt. eigenvalues -- 2.86078 2.86556 2.86655 2.86810 2.87189 Alpha virt. eigenvalues -- 2.87419 2.87628 2.88074 2.88513 2.88755 Alpha virt. eigenvalues -- 2.89054 2.89414 2.89764 2.89935 2.90295 Alpha virt. eigenvalues -- 2.90727 2.90755 2.90984 2.91914 2.92039 Alpha virt. eigenvalues -- 2.92121 2.92187 2.92477 2.92780 2.92887 Alpha virt. eigenvalues -- 2.93038 2.93057 2.93066 2.93203 2.93724 Alpha virt. eigenvalues -- 2.94242 2.94395 2.94461 2.95313 2.95324 Alpha virt. eigenvalues -- 2.95512 2.95712 2.95909 2.96813 2.97368 Alpha virt. eigenvalues -- 2.98031 2.98375 2.99553 2.99585 3.02368 Alpha virt. eigenvalues -- 3.02535 3.03224 3.03430 3.03586 3.04832 Alpha virt. eigenvalues -- 3.04947 3.05130 3.05389 3.05501 3.06843 Alpha virt. eigenvalues -- 3.06874 3.07550 3.07710 3.10782 3.11291 Alpha virt. eigenvalues -- 3.12458 3.13666 3.14449 3.14744 3.15703 Alpha virt. eigenvalues -- 3.16378 3.17293 3.17468 3.17806 3.17923 Alpha virt. eigenvalues -- 3.21237 3.21286 3.22304 3.22365 3.23037 Alpha virt. eigenvalues -- 3.24324 3.24726 3.25360 3.27675 3.29289 Alpha virt. eigenvalues -- 3.30144 3.30468 3.30766 3.32368 3.32385 Alpha virt. eigenvalues -- 3.32601 3.33427 3.34164 3.34347 3.35335 Alpha virt. eigenvalues -- 3.36488 3.37172 3.37368 3.38188 3.39404 Alpha virt. eigenvalues -- 3.40183 3.41106 3.43778 3.43903 3.47600 Alpha virt. eigenvalues -- 3.48877 3.49601 3.51924 3.52481 3.56643 Alpha virt. eigenvalues -- 3.57214 3.58673 3.58928 3.60529 3.61003 Alpha virt. eigenvalues -- 3.66601 3.68152 3.68900 4.05742 4.05780 Alpha virt. eigenvalues -- 4.06352 4.06410 4.06449 4.06451 4.06489 Alpha virt. eigenvalues -- 4.06841 4.07003 4.07186 4.07535 4.07675 Alpha virt. eigenvalues -- 4.07759 4.07764 4.07785 4.07843 4.07921 Alpha virt. eigenvalues -- 4.08445 4.08512 4.08932 4.09114 4.09320 Alpha virt. eigenvalues -- 4.09556 4.09612 4.11044 4.11058 4.11147 Alpha virt. eigenvalues -- 4.11189 4.11528 4.12501 4.12505 4.12625 Alpha virt. eigenvalues -- 4.12857 4.13301 4.13423 4.13649 4.13847 Alpha virt. eigenvalues -- 4.14031 4.14314 4.14445 4.14471 4.14672 Alpha virt. eigenvalues -- 4.15593 4.15744 4.16112 4.16546 4.16552 Alpha virt. eigenvalues -- 4.16763 4.17099 4.17579 4.19091 4.19975 Alpha virt. eigenvalues -- 4.21657 4.22306 4.22497 4.23324 4.23441 Alpha virt. eigenvalues -- 4.23480 4.23755 4.24139 4.24946 4.25611 Alpha virt. eigenvalues -- 4.30756 4.32395 4.32595 4.33523 4.33615 Alpha virt. eigenvalues -- 4.33870 4.34069 4.34173 4.34479 4.36592 Alpha virt. eigenvalues -- 4.36617 4.36841 4.37103 4.38013 4.38227 Alpha virt. eigenvalues -- 4.38312 4.38887 4.39135 4.39417 4.40062 Alpha virt. eigenvalues -- 4.40396 4.40565 4.42029 4.42174 4.42755 Alpha virt. eigenvalues -- 4.43079 4.43474 4.43779 4.47012 4.47157 Alpha virt. eigenvalues -- 4.47542 4.47721 4.47803 4.50058 4.50252 Alpha virt. eigenvalues -- 4.50544 4.51134 4.52699 4.55975 4.56043 Alpha virt. eigenvalues -- 4.56120 4.56925 4.59740 4.59828 4.60056 Alpha virt. eigenvalues -- 4.60212 4.60245 4.66395 4.67031 4.69710 Alpha virt. eigenvalues -- 4.70668 4.71652 4.71862 4.71984 4.77597 Alpha virt. eigenvalues -- 4.77733 4.81922 4.83951 4.84334 4.88036 Alpha virt. eigenvalues -- 4.89533 4.94681 4.96948 4.97168 5.07423 Alpha virt. eigenvalues -- 5.08504 5.08880 5.21064 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.047528 2 C 0.006008 3 C 0.048636 4 C 0.006373 5 C 0.002324 6 C 0.002588 7 C -0.000233 8 C 0.000928 9 C -0.002019 10 C 0.003164 11 C -0.003005 12 C 0.043265 13 C 0.001735 14 C 0.047287 15 C 0.007272 16 C -0.000789 17 C -0.000938 18 C 0.002273 19 C 0.004187 20 C -0.005302 21 C 0.002648 22 C -0.004882 23 C 0.000924 24 C -0.002478 25 C 0.001647 26 C -0.003005 27 C 0.045777 28 C 0.006856 29 C 0.049219 30 C 0.008170 31 C 0.001813 32 C -0.042452 33 C -0.000477 34 C 0.154786 35 C -0.024087 36 C -0.019780 37 C 0.016638 38 C 0.004164 39 C -0.002209 40 C 0.002586 41 C -0.004880 42 C 0.002663 43 C -0.002014 44 C 0.046392 45 C 0.003985 46 C 0.047520 47 C 0.003311 48 C 0.001693 49 C 0.005902 50 C -0.002926 51 C -0.002595 52 C -0.009229 53 C 0.104638 54 C 0.154757 55 C -0.000915 56 C 0.016643 57 C 0.006378 58 C -0.005287 59 C 0.004773 60 C -0.000232 61 C 0.002116 62 C 0.047685 63 C 0.004775 64 C 0.047229 65 C 0.002664 66 C 0.002115 67 C 0.001648 68 C 0.000357 69 C 0.002903 70 C -0.003308 71 C -0.000767 72 C -0.005735 73 C -0.002604 74 C 0.000887 75 C -0.042433 76 C 0.104650 77 C 0.007244 78 C -0.024071 79 C 0.006005 80 C 0.002250 81 C 0.002323 82 C 0.002902 83 C -0.003005 84 C 0.005900 85 C -0.005735 86 C 0.008163 87 C -0.009226 88 C 0.001740 89 C -0.000467 90 C -0.000782 91 C 0.003310 92 C -0.003306 93 C 0.006851 94 C -0.002927 95 C 0.001806 96 C 0.003983 97 C 0.000359 98 C 0.001692 99 C 0.047525 100 C 0.048625 101 C 0.047677 102 C 0.047237 103 C 0.046394 104 C 0.047517 105 C 0.045771 106 C 0.049212 107 C 0.043266 108 C 0.047292 109 C -0.189641 110 H 0.136215 111 C -0.188444 112 H 0.137194 113 C -0.188654 114 H 0.136881 115 C -0.189813 116 H 0.135944 117 C -0.188003 118 H 0.136459 119 C -0.193049 120 H 0.134681 121 C -0.190179 122 H 0.135222 123 C -0.187927 124 H 0.136049 125 C -0.189216 126 H 0.136129 127 C -0.190843 128 H 0.136760 129 C -0.189210 130 H 0.136128 131 C -0.193045 132 H 0.134679 133 C -0.190838 134 H 0.136763 135 C -0.188000 136 H 0.136460 137 C -0.188442 138 H 0.137197 139 C -0.189814 140 H 0.135946 141 C -0.189638 142 H 0.136212 143 C -0.188652 144 H 0.136879 145 C -0.187928 146 H 0.136049 147 C -0.190175 148 H 0.135222 149 C -0.150852 150 C -0.590743 151 H 0.083016 152 H 0.311593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047528 2 C 0.006008 3 C 0.048636 4 C 0.006373 5 C 0.002324 6 C 0.002588 7 C -0.000233 8 C 0.000928 9 C -0.002019 10 C 0.003164 11 C -0.003005 12 C 0.043265 13 C 0.001735 14 C 0.047287 15 C 0.007272 16 C -0.000789 17 C -0.000938 18 C 0.002273 19 C 0.004187 20 C -0.005302 21 C 0.002648 22 C -0.004882 23 C 0.000924 24 C -0.002478 25 C 0.001647 26 C -0.003005 27 C 0.045777 28 C 0.006856 29 C 0.049219 30 C 0.008170 31 C 0.001813 32 C -0.042452 33 C -0.000477 34 C 0.154786 35 C -0.024087 36 C -0.019780 37 C 0.016638 38 C 0.004164 39 C -0.002209 40 C 0.002586 41 C -0.004880 42 C 0.002663 43 C -0.002014 44 C 0.046392 45 C 0.003985 46 C 0.047520 47 C 0.003311 48 C 0.001693 49 C 0.005902 50 C -0.002926 51 C -0.002595 52 C -0.009229 53 C 0.104638 54 C 0.154757 55 C -0.000915 56 C 0.016643 57 C 0.006378 58 C -0.005287 59 C 0.004773 60 C -0.000232 61 C 0.002116 62 C 0.047685 63 C 0.004775 64 C 0.047229 65 C 0.002664 66 C 0.002115 67 C 0.001648 68 C 0.000357 69 C 0.002903 70 C -0.003308 71 C -0.000767 72 C -0.005735 73 C -0.002604 74 C 0.000887 75 C -0.042433 76 C 0.104650 77 C 0.007244 78 C -0.024071 79 C 0.006005 80 C 0.002250 81 C 0.002323 82 C 0.002902 83 C -0.003005 84 C 0.005900 85 C -0.005735 86 C 0.008163 87 C -0.009226 88 C 0.001740 89 C -0.000467 90 C -0.000782 91 C 0.003310 92 C -0.003306 93 C 0.006851 94 C -0.002927 95 C 0.001806 96 C 0.003983 97 C 0.000359 98 C 0.001692 99 C 0.047525 100 C 0.048625 101 C 0.047677 102 C 0.047237 103 C 0.046394 104 C 0.047517 105 C 0.045771 106 C 0.049212 107 C 0.043266 108 C 0.047292 109 C -0.053427 111 C -0.051250 113 C -0.051773 115 C -0.053870 117 C -0.051543 119 C -0.058368 121 C -0.054957 123 C -0.051878 125 C -0.053087 127 C -0.054083 129 C -0.053083 131 C -0.058366 133 C -0.054075 135 C -0.051539 137 C -0.051244 139 C -0.053868 141 C -0.053426 143 C -0.051773 145 C -0.051880 147 C -0.054953 149 C -0.150852 150 C -0.196134 Electronic spatial extent (au): = 100090.4423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5750 Z= 0.3699 Tot= 1.6178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -578.8511 YY= -709.4091 ZZ= -721.6572 XY= 0.0005 XZ= 0.0009 YZ= 0.5622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 91.1213 YY= -39.4366 ZZ= -51.6847 XY= 0.0005 XZ= 0.0009 YZ= 0.5622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 49.0046 ZZZ= 2.1626 XYY= 0.0037 XXY= -23.0008 XXZ= 23.4344 XZZ= 0.0040 YZZ= -8.1011 YYZ= 1.3154 XYZ= 0.0095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78937.1817 YYYY= -27102.5317 ZZZZ= -26328.6585 XXXY= 0.0235 XXXZ= 0.0570 YYYX= 0.0212 YYYZ= -5.0720 ZZZX= 0.0149 ZZZY= 2.5364 XXYY= -19522.6083 XXZZ= -19302.8396 YYZZ= -8970.7948 XXYZ= 19.2428 YYXZ= -0.0002 ZZXY= -0.0001 N-N= 2.815313248801D+04 E-N=-6.780933621338D+04 KE= 4.920267383231D+03 1\1\GINC-AX4\FTS\RB3LYP\6-31G(d)\C130H22\TC1309\25-Jan-2016\0\\# opt=( calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\CNT - ts opt freq b3lyp/6-31g(d)\\0,1\C,6.1780643934,1.9436951038,2.8949924444\C,4 .9444753136,3.2040431512,1.1762872727\C,6.1693179857,2.9455474869,1.83 90855293\C,3.6930432247,3.2534694315,-0.9428852276\C,4.9386440776,3.39 72003276,-0.2467390346\C,2.4595178222,2.0991750282,-2.7161866866\C,3.6 932635671,2.5986957796,-2.1985417395\C,1.2380177491,0.1054862646,-3.46 7748281\C,2.4610678746,0.815008308,-3.3596904189\C,0.0005191242,-1.937 4457742,-2.8685968822\C,1.2384547971,-1.3080533848,-3.2182575051\C,6.1 701345341,-2.1457692893,2.7516381574\C,4.957380338,-0.1223925268,3.460 6686177\C,6.1769810389,-0.8392544771,3.3908931257\C,3.7129010601,1.914 4053784,2.8579204926\C,4.9599194526,1.2905597471,3.1998006398\C,2.4637 643659,3.1875083881,1.1880452881\C,3.7022824533,2.8772008308,1.8198832 908\C,1.2351785232,3.2596351847,-0.932963468\C,2.4591585177,3.38307312 4,-0.2330450783\C,0.000702276,2.0844319907,-2.71110143\C,1.2354335774, 2.6031756831,-2.2078893197\C,-1.2369803742,0.1055875436,-3.4673975016\ C,0.0005613674,0.8164706333,-3.3509871275\C,-2.4622323643,-1.936341142 ,-2.875681445\C,-1.2374596832,-1.3079556551,-3.2179163651\C,6.16413819 23,-3.2657413493,-1.1923379088\C,4.9399798405,-3.2776273857,0.94244829 28\C,6.1631897251,-3.4598736222,0.2481861194\C,3.7018815443,-2.0814809 461,2.7089209982\C,4.9423441566,-2.6073990831,2.2149259927\C,2.4805525 474,-0.1089497107,3.529817104\C,3.7047646733,-0.8192469653,3.358304328 5\C,1.2747200428,1.9766424611,2.9510278172\C,2.4825056813,1.3160370043 ,3.2595641866\C,0.0012900813,3.1849473927,1.1973355074\C,1.2421823531, 2.8766781392,1.850863528\C,-1.2331716347,3.2597374173,-0.932606904\C,0 .0011041778,3.3583603036,-0.2099526152\C,-2.4581084461,2.0993634115,-2 .7154719004\C,-1.2338405811,2.6032775606,-2.2075388644\C,-3.69627676,0 .1031481565,-3.4396852601\C,-2.4599450074,0.8152083599,-3.3589802468\C ,6.1640506767,0.1144765856,-3.4963381206\C,4.9432278295,-1.924718287,- 2.8620425826\C,6.1658554862,-1.3159649137,-3.2394421773\C,3.6976057654 ,-3.2103501879,-1.1711877682\C,4.9426562085,-2.914898154,-1.8192698994 \C,2.4622374792,-3.2704172859,0.9423238034\C,3.6971702689,-3.386787972 5,0.2342091312\C,1.2426233351,-2.0620599581,2.6950749546\C,2.466194908 5,-2.5862903746,2.2043077535\C,1.2481281154,-0.7968503101,3.3641408429 \C,-1.2717586427,1.9768697814,2.9515111299\C,-2.46116278,3.187781523,1 .1887617785\C,-1.2394301169,2.8769122967,1.851274646\C,-3.6910408309,3 .2537779276,-0.9418289707\C,-2.456940636,3.3832713639,-0.2323281551\C, -4.937108429,2.1026242082,-2.7099218447\C,-3.6916722915,2.5989883419,- 2.1974718547\C,-4.9391996576,0.8141729181,-3.3479326128\C,6.1600994565 ,3.3296688726,-0.9637448115\C,4.9385178086,2.1022269507,-2.7113447322\ C,6.1602171723,2.6507140733,-2.2488566464\C,3.6973147435,0.1028470892, -3.4407353221\C,4.9403231914,0.8137725785,-3.3493468775\C,2.4632702675 ,-1.9365360252,-2.876359579\C,3.698556356,-1.2915695116,-3.1932668729\ C,1.2381852863,-3.2285039443,-1.1865512274\C,2.4634872777,-2.921710515 3,-1.8312347536\C,0.0009807136,-3.2513830623,0.9410866755\C,1.23830537 99,-3.3990139089,0.2379029063\C,-1.240106294,-2.0619829122,2.695386416 3\C,0.0011729206,-2.5580508146,2.1797378578\C,-2.4776717408,-0.1086963 628,3.530253591\C,-1.2453184179,-0.7967143601,3.3643470015\C,-3.710016 3115,1.9147944149,2.8589457865\C,-2.4795530246,1.3162617666,3.26018596 44\C,-4.9418943639,3.2045819138,1.1776854081\C,-3.6995719718,2.8776144 352,1.8209431975\C,-4.9364342253,3.397681219,-0.2453570677\C,-1.236788 1222,-3.2284139129,-1.1862203719\C,0.0006224017,-2.9116760255,-1.83360 41402\C,-2.4602840911,-3.27024541,0.9429804556\C,-1.2365391603,-3.3989 298678,0.2382360534\C,-3.699391338,-2.0811613071,2.7098535773\C,-2.463 8549583,-2.5861015459,2.2049432378\C,-4.9545148795,-0.1219361746,3.461 8852809\C,-3.7020033634,-0.8188957693,3.3591536663\C,-4.9569886858,1.2 910336382,3.2011155068\C,-3.6962121216,-3.210087217,-1.1702029472\C,-2 .4622408635,-2.9215228016,-1.8305732999\C,-4.9380365092,-3.2772735609, 0.9437518544\C,-3.6954196724,-3.38653401,0.2351895805\C,-4.9400185101, -2.6069861901,2.2162047201\C,-4.9421858472,-1.9243324939,-2.8607034222 \C,-3.6975588627,-1.2912716871,-3.192246333\C,-4.9414079466,-2.9145443 247,-1.8179581327\C,-6.1751594388,1.9442963773,2.8966566608\C,-6.16659 01672,2.9461837702,1.8408092353\C,-6.1580896948,3.3302323899,-0.962022 7061\C,-6.1586338662,2.6512157877,-2.2470885343\C,-6.1630265299,0.1149 763177,-3.4945805832\C,-6.1648696523,-1.3154685097,-3.2377468609\C,-6. 1627513452,-3.2653041539,-1.1907069677\C,-6.1614398924,-3.4594224952,0 .2498082466\C,-6.1676372006,-2.145199077,2.7531947083\C,-6.1742048375, -0.8386871876,3.3924135695\C,7.3564950275,2.1317277486,-2.8344928193\H ,8.3039869121,2.6359928652,-2.6716301084\C,7.3552486076,3.5238758707,- 0.2067749682\H,8.3021775936,3.6706097053,-0.7173143226\C,7.3583882107, 0.8977185171,-3.4389278434\H,8.3073302804,0.4620411702,-3.736266962\C, 7.3622271494,-2.0272470384,-2.9132572089\H,8.3111876712,-1.7180098333, -3.3403106483\C,7.3610335114,-2.9741054846,-1.9173709328\H,8.309390077 9,-3.3861630815,-1.5865255962\C,7.3583358276,-3.3914402377,1.027952903 5\H,8.3047470799,-3.7088001014,0.6014156096\C,7.3605125344,-2.74863925 17,2.2434886925\H,8.3099480338,-2.5772480125,2.7417582598\C,7.37522826 1,-0.0746366294,3.5406820299\H,8.3246038527,-0.5788989491,3.6922193528 \C,7.3762018169,1.2784201269,3.2978444517\H,8.3258954264,1.8036414465, 3.2672476438\C,7.3602083859,3.3391434919,1.1558284565\H,8.3104209064,3 .3446230353,1.6807331515\C,-7.3732612867,1.2791030611,3.2997878404\H,- 8.3229117208,1.8044184463,3.2694699708\C,-7.3563927424,-3.3908571267,1 .029882745\H,-8.3029337188,-3.7081743682,0.6036019456\C,-7.3576320364, 3.3399317064,1.15787262\H,-8.3076909829,3.3455784127,1.683053779\C,-7. 3598208921,-2.973577277,-1.915431288\H,-8.3081139284,-3.385605981,-1.5 843678199\C,-7.3530205583,3.5246216192,-0.2047277002\H,-8.3000623929,3 .6715011279,-0.7150162537\C,-7.3612100934,-2.0266877362,-2.9112807928\ H,-8.3102561315,-1.7173880364,-3.3380990469\C,-7.355129635,2.132310462 4,-2.8323619137\H,-8.3025363757,2.6366400154,-2.6692057176\C,-7.357293 2724,0.8983069057,-3.4367981109\H,-8.3063567607,0.462695675,-3.7338455 817\C,-7.3723501461,-0.0739603601,3.5425521251\H,-8.3217307232,-0.5781 430608,3.6943208124\C,-7.358208451,-2.747989831,2.2453732406\H,-8.3074 993559,-2.5764957929,2.7438826193\C,0.001412938,-0.1286699009,3.534935 6916\C,0.0014749271,1.4378000853,3.4874668191\H,0.0020204025,1.8573569 963,4.8426562855\H,0.0016100638,0.8231742814,4.6390298133\\Version=ES6 4L-G09RevD.01\State=1-A\HF=-4967.2258932\RMSD=1.515e-09\RMSF=1.319e-05 \Dipole=0.0001007,0.2933178,0.5648952\Quadrupole=67.7464876,-37.677546 3,-30.0689412,-0.0049646,-0.0133561,2.536286\PG=C01 [X(C130H22)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 30 days 10 hours 13 minutes 14.6 seconds. File lengths (MBytes): RWF= 125315 Int= 0 D2E= 0 Chk= 306 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 09:18:28 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" -------------------------------- CNT - ts opt freq b3lyp/6-31g(d) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,6.1780643934,1.9436951038,2.8949924444 C,0,4.9444753136,3.2040431512,1.1762872727 C,0,6.1693179857,2.9455474869,1.8390855293 C,0,3.6930432247,3.2534694315,-0.9428852276 C,0,4.9386440776,3.3972003276,-0.2467390346 C,0,2.4595178222,2.0991750282,-2.7161866866 C,0,3.6932635671,2.5986957796,-2.1985417395 C,0,1.2380177491,0.1054862646,-3.467748281 C,0,2.4610678746,0.815008308,-3.3596904189 C,0,0.0005191242,-1.9374457742,-2.8685968822 C,0,1.2384547971,-1.3080533848,-3.2182575051 C,0,6.1701345341,-2.1457692893,2.7516381574 C,0,4.957380338,-0.1223925268,3.4606686177 C,0,6.1769810389,-0.8392544771,3.3908931257 C,0,3.7129010601,1.9144053784,2.8579204926 C,0,4.9599194526,1.2905597471,3.1998006398 C,0,2.4637643659,3.1875083881,1.1880452881 C,0,3.7022824533,2.8772008308,1.8198832908 C,0,1.2351785232,3.2596351847,-0.932963468 C,0,2.4591585177,3.383073124,-0.2330450783 C,0,0.000702276,2.0844319907,-2.71110143 C,0,1.2354335774,2.6031756831,-2.2078893197 C,0,-1.2369803742,0.1055875436,-3.4673975016 C,0,0.0005613674,0.8164706333,-3.3509871275 C,0,-2.4622323643,-1.936341142,-2.875681445 C,0,-1.2374596832,-1.3079556551,-3.2179163651 C,0,6.1641381923,-3.2657413493,-1.1923379088 C,0,4.9399798405,-3.2776273857,0.9424482928 C,0,6.1631897251,-3.4598736222,0.2481861194 C,0,3.7018815443,-2.0814809461,2.7089209982 C,0,4.9423441566,-2.6073990831,2.2149259927 C,0,2.4805525474,-0.1089497107,3.529817104 C,0,3.7047646733,-0.8192469653,3.3583043285 C,0,1.2747200428,1.9766424611,2.9510278172 C,0,2.4825056813,1.3160370043,3.2595641866 C,0,0.0012900813,3.1849473927,1.1973355074 C,0,1.2421823531,2.8766781392,1.850863528 C,0,-1.2331716347,3.2597374173,-0.932606904 C,0,0.0011041778,3.3583603036,-0.2099526152 C,0,-2.4581084461,2.0993634115,-2.7154719004 C,0,-1.2338405811,2.6032775606,-2.2075388644 C,0,-3.69627676,0.1031481565,-3.4396852601 C,0,-2.4599450074,0.8152083599,-3.3589802468 C,0,6.1640506767,0.1144765856,-3.4963381206 C,0,4.9432278295,-1.924718287,-2.8620425826 C,0,6.1658554862,-1.3159649137,-3.2394421773 C,0,3.6976057654,-3.2103501879,-1.1711877682 C,0,4.9426562085,-2.914898154,-1.8192698994 C,0,2.4622374792,-3.2704172859,0.9423238034 C,0,3.6971702689,-3.3867879725,0.2342091312 C,0,1.2426233351,-2.0620599581,2.6950749546 C,0,2.4661949085,-2.5862903746,2.2043077535 C,0,1.2481281154,-0.7968503101,3.3641408429 C,0,-1.2717586427,1.9768697814,2.9515111299 C,0,-2.46116278,3.187781523,1.1887617785 C,0,-1.2394301169,2.8769122967,1.851274646 C,0,-3.6910408309,3.2537779276,-0.9418289707 C,0,-2.456940636,3.3832713639,-0.2323281551 C,0,-4.937108429,2.1026242082,-2.7099218447 C,0,-3.6916722915,2.5989883419,-2.1974718547 C,0,-4.9391996576,0.8141729181,-3.3479326128 C,0,6.1600994565,3.3296688726,-0.9637448115 C,0,4.9385178086,2.1022269507,-2.7113447322 C,0,6.1602171723,2.6507140733,-2.2488566464 C,0,3.6973147435,0.1028470892,-3.4407353221 C,0,4.9403231914,0.8137725785,-3.3493468775 C,0,2.4632702675,-1.9365360252,-2.876359579 C,0,3.698556356,-1.2915695116,-3.1932668729 C,0,1.2381852863,-3.2285039443,-1.1865512274 C,0,2.4634872777,-2.9217105153,-1.8312347536 C,0,0.0009807136,-3.2513830623,0.9410866755 C,0,1.2383053799,-3.3990139089,0.2379029063 C,0,-1.240106294,-2.0619829122,2.6953864163 C,0,0.0011729206,-2.5580508146,2.1797378578 C,0,-2.4776717408,-0.1086963628,3.530253591 C,0,-1.2453184179,-0.7967143601,3.3643470015 C,0,-3.7100163115,1.9147944149,2.8589457865 C,0,-2.4795530246,1.3162617666,3.2601859644 C,0,-4.9418943639,3.2045819138,1.1776854081 C,0,-3.6995719718,2.8776144352,1.8209431975 C,0,-4.9364342253,3.397681219,-0.2453570677 C,0,-1.2367881222,-3.2284139129,-1.1862203719 C,0,0.0006224017,-2.9116760255,-1.8336041402 C,0,-2.4602840911,-3.27024541,0.9429804556 C,0,-1.2365391603,-3.3989298678,0.2382360534 C,0,-3.699391338,-2.0811613071,2.7098535773 C,0,-2.4638549583,-2.5861015459,2.2049432378 C,0,-4.9545148795,-0.1219361746,3.4618852809 C,0,-3.7020033634,-0.8188957693,3.3591536663 C,0,-4.9569886858,1.2910336382,3.2011155068 C,0,-3.6962121216,-3.210087217,-1.1702029472 C,0,-2.4622408635,-2.9215228016,-1.8305732999 C,0,-4.9380365092,-3.2772735609,0.9437518544 C,0,-3.6954196724,-3.38653401,0.2351895805 C,0,-4.9400185101,-2.6069861901,2.2162047201 C,0,-4.9421858472,-1.9243324939,-2.8607034222 C,0,-3.6975588627,-1.2912716871,-3.192246333 C,0,-4.9414079466,-2.9145443247,-1.8179581327 C,0,-6.1751594388,1.9442963773,2.8966566608 C,0,-6.1665901672,2.9461837702,1.8408092353 C,0,-6.1580896948,3.3302323899,-0.9620227061 C,0,-6.1586338662,2.6512157877,-2.2470885343 C,0,-6.1630265299,0.1149763177,-3.4945805832 C,0,-6.1648696523,-1.3154685097,-3.2377468609 C,0,-6.1627513452,-3.2653041539,-1.1907069677 C,0,-6.1614398924,-3.4594224952,0.2498082466 C,0,-6.1676372006,-2.145199077,2.7531947083 C,0,-6.1742048375,-0.8386871876,3.3924135695 C,0,7.3564950275,2.1317277486,-2.8344928193 H,0,8.3039869121,2.6359928652,-2.6716301084 C,0,7.3552486076,3.5238758707,-0.2067749682 H,0,8.3021775936,3.6706097053,-0.7173143226 C,0,7.3583882107,0.8977185171,-3.4389278434 H,0,8.3073302804,0.4620411702,-3.736266962 C,0,7.3622271494,-2.0272470384,-2.9132572089 H,0,8.3111876712,-1.7180098333,-3.3403106483 C,0,7.3610335114,-2.9741054846,-1.9173709328 H,0,8.3093900779,-3.3861630815,-1.5865255962 C,0,7.3583358276,-3.3914402377,1.0279529035 H,0,8.3047470799,-3.7088001014,0.6014156096 C,0,7.3605125344,-2.7486392517,2.2434886925 H,0,8.3099480338,-2.5772480125,2.7417582598 C,0,7.375228261,-0.0746366294,3.5406820299 H,0,8.3246038527,-0.5788989491,3.6922193528 C,0,7.3762018169,1.2784201269,3.2978444517 H,0,8.3258954264,1.8036414465,3.2672476438 C,0,7.3602083859,3.3391434919,1.1558284565 H,0,8.3104209064,3.3446230353,1.6807331515 C,0,-7.3732612867,1.2791030611,3.2997878404 H,0,-8.3229117208,1.8044184463,3.2694699708 C,0,-7.3563927424,-3.3908571267,1.029882745 H,0,-8.3029337188,-3.7081743682,0.6036019456 C,0,-7.3576320364,3.3399317064,1.15787262 H,0,-8.3076909829,3.3455784127,1.683053779 C,0,-7.3598208921,-2.973577277,-1.915431288 H,0,-8.3081139284,-3.385605981,-1.5843678199 C,0,-7.3530205583,3.5246216192,-0.2047277002 H,0,-8.3000623929,3.6715011279,-0.7150162537 C,0,-7.3612100934,-2.0266877362,-2.9112807928 H,0,-8.3102561315,-1.7173880364,-3.3380990469 C,0,-7.355129635,2.1323104624,-2.8323619137 H,0,-8.3025363757,2.6366400154,-2.6692057176 C,0,-7.3572932724,0.8983069057,-3.4367981109 H,0,-8.3063567607,0.462695675,-3.7338455817 C,0,-7.3723501461,-0.0739603601,3.5425521251 H,0,-8.3217307232,-0.5781430608,3.6943208124 C,0,-7.358208451,-2.747989831,2.2453732406 H,0,-8.3074993559,-2.5764957929,2.7438826193 C,0,0.001412938,-0.1286699009,3.5349356916 C,0,0.0014749271,1.4378000853,3.4874668191 H,0,0.0020204025,1.8573569963,4.8426562855 H,0,0.0016100638,0.8231742814,4.6390298133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4556 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.4154 calculate D2E/DX2 analytically ! ! R3 R(1,125) 1.4284 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4165 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4361 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4367 calculate D2E/DX2 analytically ! ! R7 R(3,127) 1.4283 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4342 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4161 calculate D2E/DX2 analytically ! ! R10 R(4,20) 1.4294 calculate D2E/DX2 analytically ! ! R11 R(5,62) 1.418 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4281 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.4364 calculate D2E/DX2 analytically ! ! R14 R(6,22) 1.418 calculate D2E/DX2 analytically ! ! R15 R(7,63) 1.4353 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4181 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.4354 calculate D2E/DX2 analytically ! ! R18 R(8,24) 1.4319 calculate D2E/DX2 analytically ! ! R19 R(9,65) 1.429 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.4321 calculate D2E/DX2 analytically ! ! R21 R(10,26) 1.4321 calculate D2E/DX2 analytically ! ! R22 R(10,83) 1.4214 calculate D2E/DX2 analytically ! ! R23 R(11,67) 1.4185 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.4545 calculate D2E/DX2 analytically ! ! R25 R(12,31) 1.4173 calculate D2E/DX2 analytically ! ! R26 R(12,121) 1.4278 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.4164 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.4368 calculate D2E/DX2 analytically ! ! R29 R(13,33) 1.4371 calculate D2E/DX2 analytically ! ! R30 R(14,123) 1.4293 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4357 calculate D2E/DX2 analytically ! ! R32 R(15,18) 1.4158 calculate D2E/DX2 analytically ! ! R33 R(15,35) 1.4259 calculate D2E/DX2 analytically ! ! R34 R(17,18) 1.4246 calculate D2E/DX2 analytically ! ! R35 R(17,20) 1.4345 calculate D2E/DX2 analytically ! ! R36 R(17,37) 1.4242 calculate D2E/DX2 analytically ! ! R37 R(19,20) 1.4154 calculate D2E/DX2 analytically ! ! R38 R(19,22) 1.434 calculate D2E/DX2 analytically ! ! R39 R(19,39) 1.4337 calculate D2E/DX2 analytically ! ! R40 R(21,22) 1.4307 calculate D2E/DX2 analytically ! ! R41 R(21,24) 1.4203 calculate D2E/DX2 analytically ! ! R42 R(21,41) 1.4307 calculate D2E/DX2 analytically ! ! R43 R(23,24) 1.4319 calculate D2E/DX2 analytically ! ! R44 R(23,26) 1.4354 calculate D2E/DX2 analytically ! ! R45 R(23,43) 1.4181 calculate D2E/DX2 analytically ! ! R46 R(25,26) 1.4185 calculate D2E/DX2 analytically ! ! R47 R(25,92) 1.4363 calculate D2E/DX2 analytically ! ! R48 R(25,97) 1.4291 calculate D2E/DX2 analytically ! ! R49 R(27,29) 1.4535 calculate D2E/DX2 analytically ! ! R50 R(27,48) 1.4171 calculate D2E/DX2 analytically ! ! R51 R(27,117) 1.4294 calculate D2E/DX2 analytically ! ! R52 R(28,29) 1.4183 calculate D2E/DX2 analytically ! ! R53 R(28,31) 1.4382 calculate D2E/DX2 analytically ! ! R54 R(28,50) 1.4346 calculate D2E/DX2 analytically ! ! R55 R(29,119) 1.4287 calculate D2E/DX2 analytically ! ! R56 R(30,31) 1.435 calculate D2E/DX2 analytically ! ! R57 R(30,33) 1.4195 calculate D2E/DX2 analytically ! ! R58 R(30,52) 1.427 calculate D2E/DX2 analytically ! ! R59 R(32,33) 1.4257 calculate D2E/DX2 analytically ! ! R60 R(32,35) 1.4504 calculate D2E/DX2 analytically ! ! R61 R(32,53) 1.4211 calculate D2E/DX2 analytically ! ! R62 R(34,35) 1.4108 calculate D2E/DX2 analytically ! ! R63 R(34,37) 1.4218 calculate D2E/DX2 analytically ! ! R64 R(34,150) 1.483 calculate D2E/DX2 analytically ! ! R65 R(36,37) 1.4359 calculate D2E/DX2 analytically ! ! R66 R(36,39) 1.4179 calculate D2E/DX2 analytically ! ! R67 R(36,56) 1.4359 calculate D2E/DX2 analytically ! ! R68 R(38,39) 1.4337 calculate D2E/DX2 analytically ! ! R69 R(38,41) 1.434 calculate D2E/DX2 analytically ! ! R70 R(38,58) 1.4154 calculate D2E/DX2 analytically ! ! R71 R(40,41) 1.418 calculate D2E/DX2 analytically ! ! R72 R(40,43) 1.4364 calculate D2E/DX2 analytically ! ! R73 R(40,60) 1.4282 calculate D2E/DX2 analytically ! ! R74 R(42,43) 1.429 calculate D2E/DX2 analytically ! ! R75 R(42,61) 1.4349 calculate D2E/DX2 analytically ! ! R76 R(42,97) 1.4162 calculate D2E/DX2 analytically ! ! R77 R(44,46) 1.4533 calculate D2E/DX2 analytically ! ! R78 R(44,66) 1.4171 calculate D2E/DX2 analytically ! ! R79 R(44,113) 1.4294 calculate D2E/DX2 analytically ! ! R80 R(45,46) 1.417 calculate D2E/DX2 analytically ! ! R81 R(45,48) 1.438 calculate D2E/DX2 analytically ! ! R82 R(45,68) 1.4352 calculate D2E/DX2 analytically ! ! R83 R(46,115) 1.4296 calculate D2E/DX2 analytically ! ! R84 R(47,48) 1.4344 calculate D2E/DX2 analytically ! ! R85 R(47,50) 1.4164 calculate D2E/DX2 analytically ! ! R86 R(47,70) 1.429 calculate D2E/DX2 analytically ! ! R87 R(49,50) 1.4283 calculate D2E/DX2 analytically ! ! R88 R(49,52) 1.4355 calculate D2E/DX2 analytically ! ! R89 R(49,72) 1.418 calculate D2E/DX2 analytically ! ! R90 R(51,52) 1.4187 calculate D2E/DX2 analytically ! ! R91 R(51,53) 1.4312 calculate D2E/DX2 analytically ! ! R92 R(51,74) 1.4328 calculate D2E/DX2 analytically ! ! R93 R(53,149) 1.4248 calculate D2E/DX2 analytically ! ! R94 R(54,56) 1.4218 calculate D2E/DX2 analytically ! ! R95 R(54,78) 1.4108 calculate D2E/DX2 analytically ! ! R96 R(54,150) 1.4829 calculate D2E/DX2 analytically ! ! R97 R(55,56) 1.4241 calculate D2E/DX2 analytically ! ! R98 R(55,58) 1.4345 calculate D2E/DX2 analytically ! ! R99 R(55,80) 1.4246 calculate D2E/DX2 analytically ! ! R100 R(57,58) 1.4294 calculate D2E/DX2 analytically ! ! R101 R(57,60) 1.4161 calculate D2E/DX2 analytically ! ! R102 R(57,81) 1.4341 calculate D2E/DX2 analytically ! ! R103 R(59,60) 1.4353 calculate D2E/DX2 analytically ! ! R104 R(59,61) 1.4378 calculate D2E/DX2 analytically ! ! R105 R(59,102) 1.4168 calculate D2E/DX2 analytically ! ! R106 R(61,103) 1.4171 calculate D2E/DX2 analytically ! ! R107 R(62,64) 1.4534 calculate D2E/DX2 analytically ! ! R108 R(62,111) 1.428 calculate D2E/DX2 analytically ! ! R109 R(63,64) 1.4168 calculate D2E/DX2 analytically ! ! R110 R(63,66) 1.4378 calculate D2E/DX2 analytically ! ! R111 R(64,109) 1.4295 calculate D2E/DX2 analytically ! ! R112 R(65,66) 1.4349 calculate D2E/DX2 analytically ! ! R113 R(65,68) 1.4162 calculate D2E/DX2 analytically ! ! R114 R(67,68) 1.4291 calculate D2E/DX2 analytically ! ! R115 R(67,70) 1.4363 calculate D2E/DX2 analytically ! ! R116 R(69,70) 1.4181 calculate D2E/DX2 analytically ! ! R117 R(69,72) 1.4346 calculate D2E/DX2 analytically ! ! R118 R(69,83) 1.432 calculate D2E/DX2 analytically ! ! R119 R(71,72) 1.4308 calculate D2E/DX2 analytically ! ! R120 R(71,74) 1.4195 calculate D2E/DX2 analytically ! ! R121 R(71,85) 1.4308 calculate D2E/DX2 analytically ! ! R122 R(73,74) 1.4327 calculate D2E/DX2 analytically ! ! R123 R(73,76) 1.4312 calculate D2E/DX2 analytically ! ! R124 R(73,87) 1.4187 calculate D2E/DX2 analytically ! ! R125 R(75,76) 1.4211 calculate D2E/DX2 analytically ! ! R126 R(75,78) 1.4503 calculate D2E/DX2 analytically ! ! R127 R(75,89) 1.4257 calculate D2E/DX2 analytically ! ! R128 R(76,149) 1.4247 calculate D2E/DX2 analytically ! ! R129 R(77,78) 1.4259 calculate D2E/DX2 analytically ! ! R130 R(77,80) 1.4158 calculate D2E/DX2 analytically ! ! R131 R(77,90) 1.4357 calculate D2E/DX2 analytically ! ! R132 R(79,80) 1.4367 calculate D2E/DX2 analytically ! ! R133 R(79,81) 1.4361 calculate D2E/DX2 analytically ! ! R134 R(79,100) 1.4165 calculate D2E/DX2 analytically ! ! R135 R(81,101) 1.418 calculate D2E/DX2 analytically ! ! R136 R(82,83) 1.432 calculate D2E/DX2 analytically ! ! R137 R(82,85) 1.4346 calculate D2E/DX2 analytically ! ! R138 R(82,92) 1.4181 calculate D2E/DX2 analytically ! ! R139 R(84,85) 1.418 calculate D2E/DX2 analytically ! ! R140 R(84,87) 1.4355 calculate D2E/DX2 analytically ! ! R141 R(84,94) 1.4283 calculate D2E/DX2 analytically ! ! R142 R(86,87) 1.427 calculate D2E/DX2 analytically ! ! R143 R(86,89) 1.4195 calculate D2E/DX2 analytically ! ! R144 R(86,95) 1.435 calculate D2E/DX2 analytically ! ! R145 R(88,89) 1.437 calculate D2E/DX2 analytically ! ! R146 R(88,90) 1.4368 calculate D2E/DX2 analytically ! ! R147 R(88,108) 1.4164 calculate D2E/DX2 analytically ! ! R148 R(90,99) 1.4154 calculate D2E/DX2 analytically ! ! R149 R(91,92) 1.429 calculate D2E/DX2 analytically ! ! R150 R(91,94) 1.4164 calculate D2E/DX2 analytically ! ! R151 R(91,98) 1.4344 calculate D2E/DX2 analytically ! ! R152 R(93,94) 1.4346 calculate D2E/DX2 analytically ! ! R153 R(93,95) 1.4382 calculate D2E/DX2 analytically ! ! R154 R(93,106) 1.4183 calculate D2E/DX2 analytically ! ! R155 R(95,107) 1.4173 calculate D2E/DX2 analytically ! ! R156 R(96,97) 1.4352 calculate D2E/DX2 analytically ! ! R157 R(96,98) 1.438 calculate D2E/DX2 analytically ! ! R158 R(96,104) 1.417 calculate D2E/DX2 analytically ! ! R159 R(98,105) 1.4171 calculate D2E/DX2 analytically ! ! R160 R(99,100) 1.4556 calculate D2E/DX2 analytically ! ! R161 R(99,129) 1.4284 calculate D2E/DX2 analytically ! ! R162 R(100,133) 1.4283 calculate D2E/DX2 analytically ! ! R163 R(101,102) 1.4534 calculate D2E/DX2 analytically ! ! R164 R(101,137) 1.428 calculate D2E/DX2 analytically ! ! R165 R(102,141) 1.4295 calculate D2E/DX2 analytically ! ! R166 R(103,104) 1.4533 calculate D2E/DX2 analytically ! ! R167 R(103,143) 1.4294 calculate D2E/DX2 analytically ! ! R168 R(104,139) 1.4296 calculate D2E/DX2 analytically ! ! R169 R(105,106) 1.4535 calculate D2E/DX2 analytically ! ! R170 R(105,135) 1.4294 calculate D2E/DX2 analytically ! ! R171 R(106,131) 1.4287 calculate D2E/DX2 analytically ! ! R172 R(107,108) 1.4545 calculate D2E/DX2 analytically ! ! R173 R(107,147) 1.4278 calculate D2E/DX2 analytically ! ! R174 R(108,145) 1.4293 calculate D2E/DX2 analytically ! ! R175 R(109,110) 1.0856 calculate D2E/DX2 analytically ! ! R176 R(109,113) 1.3741 calculate D2E/DX2 analytically ! ! R177 R(111,112) 1.0858 calculate D2E/DX2 analytically ! ! R178 R(111,127) 1.3751 calculate D2E/DX2 analytically ! ! R179 R(113,114) 1.0857 calculate D2E/DX2 analytically ! ! R180 R(115,116) 1.0856 calculate D2E/DX2 analytically ! ! R181 R(115,117) 1.3742 calculate D2E/DX2 analytically ! ! R182 R(117,118) 1.0856 calculate D2E/DX2 analytically ! ! R183 R(119,120) 1.0855 calculate D2E/DX2 analytically ! ! R184 R(119,121) 1.375 calculate D2E/DX2 analytically ! ! R185 R(121,122) 1.0859 calculate D2E/DX2 analytically ! ! R186 R(123,124) 1.0856 calculate D2E/DX2 analytically ! ! R187 R(123,125) 1.3747 calculate D2E/DX2 analytically ! ! R188 R(125,126) 1.0857 calculate D2E/DX2 analytically ! ! R189 R(127,128) 1.0856 calculate D2E/DX2 analytically ! ! R190 R(129,130) 1.0857 calculate D2E/DX2 analytically ! ! R191 R(129,145) 1.3747 calculate D2E/DX2 analytically ! ! R192 R(131,132) 1.0855 calculate D2E/DX2 analytically ! ! R193 R(131,147) 1.375 calculate D2E/DX2 analytically ! ! R194 R(133,134) 1.0856 calculate D2E/DX2 analytically ! ! R195 R(133,137) 1.3751 calculate D2E/DX2 analytically ! ! R196 R(135,136) 1.0856 calculate D2E/DX2 analytically ! ! R197 R(135,139) 1.3742 calculate D2E/DX2 analytically ! ! R198 R(137,138) 1.0858 calculate D2E/DX2 analytically ! ! R199 R(139,140) 1.0856 calculate D2E/DX2 analytically ! ! R200 R(141,142) 1.0856 calculate D2E/DX2 analytically ! ! R201 R(141,143) 1.3741 calculate D2E/DX2 analytically ! ! R202 R(143,144) 1.0857 calculate D2E/DX2 analytically ! ! R203 R(145,146) 1.0856 calculate D2E/DX2 analytically ! ! R204 R(147,148) 1.0859 calculate D2E/DX2 analytically ! ! R205 R(149,150) 1.5672 calculate D2E/DX2 analytically ! ! R206 R(149,152) 1.4577 calculate D2E/DX2 analytically ! ! R207 R(150,151) 1.4186 calculate D2E/DX2 analytically ! ! R208 R(150,152) 1.3053 calculate D2E/DX2 analytically ! ! R209 R(151,152) 1.054 calculate D2E/DX2 analytically ! ! A1 A(3,1,16) 117.947 calculate D2E/DX2 analytically ! ! A2 A(3,1,125) 122.018 calculate D2E/DX2 analytically ! ! A3 A(16,1,125) 116.5023 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 119.4541 calculate D2E/DX2 analytically ! ! A5 A(3,2,18) 119.7701 calculate D2E/DX2 analytically ! ! A6 A(5,2,18) 118.0982 calculate D2E/DX2 analytically ! ! A7 A(1,3,2) 118.0502 calculate D2E/DX2 analytically ! ! A8 A(1,3,127) 122.1195 calculate D2E/DX2 analytically ! ! A9 A(2,3,127) 116.5426 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 118.464 calculate D2E/DX2 analytically ! ! A11 A(5,4,20) 119.9731 calculate D2E/DX2 analytically ! ! A12 A(7,4,20) 118.8417 calculate D2E/DX2 analytically ! ! A13 A(2,5,4) 118.1017 calculate D2E/DX2 analytically ! ! A14 A(2,5,62) 119.4167 calculate D2E/DX2 analytically ! ! A15 A(4,5,62) 119.8638 calculate D2E/DX2 analytically ! ! A16 A(7,6,9) 118.3043 calculate D2E/DX2 analytically ! ! A17 A(7,6,22) 119.4385 calculate D2E/DX2 analytically ! ! A18 A(9,6,22) 118.6387 calculate D2E/DX2 analytically ! ! A19 A(4,7,6) 118.8799 calculate D2E/DX2 analytically ! ! A20 A(4,7,63) 118.4806 calculate D2E/DX2 analytically ! ! A21 A(6,7,63) 119.9344 calculate D2E/DX2 analytically ! ! A22 A(9,8,11) 118.6343 calculate D2E/DX2 analytically ! ! A23 A(9,8,24) 119.386 calculate D2E/DX2 analytically ! ! A24 A(11,8,24) 118.3628 calculate D2E/DX2 analytically ! ! A25 A(6,9,8) 118.7198 calculate D2E/DX2 analytically ! ! A26 A(6,9,65) 118.1573 calculate D2E/DX2 analytically ! ! A27 A(8,9,65) 119.5024 calculate D2E/DX2 analytically ! ! A28 A(11,10,26) 119.6381 calculate D2E/DX2 analytically ! ! A29 A(11,10,83) 118.6173 calculate D2E/DX2 analytically ! ! A30 A(26,10,83) 118.6173 calculate D2E/DX2 analytically ! ! A31 A(8,11,10) 118.3579 calculate D2E/DX2 analytically ! ! A32 A(8,11,67) 118.5865 calculate D2E/DX2 analytically ! ! A33 A(10,11,67) 119.527 calculate D2E/DX2 analytically ! ! A34 A(14,12,31) 117.5863 calculate D2E/DX2 analytically ! ! A35 A(14,12,121) 122.1238 calculate D2E/DX2 analytically ! ! A36 A(31,12,121) 116.74 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 119.1592 calculate D2E/DX2 analytically ! ! A38 A(14,13,33) 120.1066 calculate D2E/DX2 analytically ! ! A39 A(16,13,33) 117.7404 calculate D2E/DX2 analytically ! ! A40 A(12,14,13) 118.1777 calculate D2E/DX2 analytically ! ! A41 A(12,14,123) 122.0411 calculate D2E/DX2 analytically ! ! A42 A(13,14,123) 116.4843 calculate D2E/DX2 analytically ! ! A43 A(16,15,18) 118.4633 calculate D2E/DX2 analytically ! ! A44 A(16,15,35) 120.0051 calculate D2E/DX2 analytically ! ! A45 A(18,15,35) 119.0388 calculate D2E/DX2 analytically ! ! A46 A(1,16,13) 119.63 calculate D2E/DX2 analytically ! ! A47 A(1,16,15) 119.7193 calculate D2E/DX2 analytically ! ! A48 A(13,16,15) 117.9703 calculate D2E/DX2 analytically ! ! A49 A(18,17,20) 118.1557 calculate D2E/DX2 analytically ! ! A50 A(18,17,37) 119.4567 calculate D2E/DX2 analytically ! ! A51 A(20,17,37) 119.2135 calculate D2E/DX2 analytically ! ! A52 A(2,18,15) 118.4669 calculate D2E/DX2 analytically ! ! A53 A(2,18,17) 120.2286 calculate D2E/DX2 analytically ! ! A54 A(15,18,17) 118.6735 calculate D2E/DX2 analytically ! ! A55 A(20,19,22) 118.648 calculate D2E/DX2 analytically ! ! A56 A(20,19,39) 119.2743 calculate D2E/DX2 analytically ! ! A57 A(22,19,39) 118.6878 calculate D2E/DX2 analytically ! ! A58 A(4,20,17) 118.4788 calculate D2E/DX2 analytically ! ! A59 A(4,20,19) 119.5391 calculate D2E/DX2 analytically ! ! A60 A(17,20,19) 118.7365 calculate D2E/DX2 analytically ! ! A61 A(22,21,24) 118.8324 calculate D2E/DX2 analytically ! ! A62 A(22,21,41) 119.3025 calculate D2E/DX2 analytically ! ! A63 A(24,21,41) 118.8327 calculate D2E/DX2 analytically ! ! A64 A(6,22,19) 118.7869 calculate D2E/DX2 analytically ! ! A65 A(6,22,21) 119.3439 calculate D2E/DX2 analytically ! ! A66 A(19,22,21) 118.5899 calculate D2E/DX2 analytically ! ! A67 A(24,23,26) 118.3629 calculate D2E/DX2 analytically ! ! A68 A(24,23,43) 119.386 calculate D2E/DX2 analytically ! ! A69 A(26,23,43) 118.6342 calculate D2E/DX2 analytically ! ! A70 A(8,24,21) 118.6805 calculate D2E/DX2 analytically ! ! A71 A(8,24,23) 119.587 calculate D2E/DX2 analytically ! ! A72 A(21,24,23) 118.6804 calculate D2E/DX2 analytically ! ! A73 A(26,25,92) 118.6488 calculate D2E/DX2 analytically ! ! A74 A(26,25,97) 119.5352 calculate D2E/DX2 analytically ! ! A75 A(92,25,97) 118.0861 calculate D2E/DX2 analytically ! ! A76 A(10,26,23) 118.3579 calculate D2E/DX2 analytically ! ! A77 A(10,26,25) 119.527 calculate D2E/DX2 analytically ! ! A78 A(23,26,25) 118.5863 calculate D2E/DX2 analytically ! ! A79 A(29,27,48) 118.0958 calculate D2E/DX2 analytically ! ! A80 A(29,27,117) 122.037 calculate D2E/DX2 analytically ! ! A81 A(48,27,117) 116.5406 calculate D2E/DX2 analytically ! ! A82 A(29,28,31) 119.4443 calculate D2E/DX2 analytically ! ! A83 A(29,28,50) 119.7175 calculate D2E/DX2 analytically ! ! A84 A(31,28,50) 118.2735 calculate D2E/DX2 analytically ! ! A85 A(27,29,28) 117.9391 calculate D2E/DX2 analytically ! ! A86 A(27,29,119) 122.2738 calculate D2E/DX2 analytically ! ! A87 A(28,29,119) 116.626 calculate D2E/DX2 analytically ! ! A88 A(31,30,33) 118.7903 calculate D2E/DX2 analytically ! ! A89 A(31,30,52) 119.8107 calculate D2E/DX2 analytically ! ! A90 A(33,30,52) 118.5608 calculate D2E/DX2 analytically ! ! A91 A(12,31,28) 119.2273 calculate D2E/DX2 analytically ! ! A92 A(12,31,30) 119.9413 calculate D2E/DX2 analytically ! ! A93 A(28,31,30) 118.2901 calculate D2E/DX2 analytically ! ! A94 A(33,32,35) 117.7691 calculate D2E/DX2 analytically ! ! A95 A(33,32,53) 119.3064 calculate D2E/DX2 analytically ! ! A96 A(35,32,53) 117.0668 calculate D2E/DX2 analytically ! ! A97 A(13,33,30) 117.7462 calculate D2E/DX2 analytically ! ! A98 A(13,33,32) 119.8879 calculate D2E/DX2 analytically ! ! A99 A(30,33,32) 119.7559 calculate D2E/DX2 analytically ! ! A100 A(35,34,37) 119.0278 calculate D2E/DX2 analytically ! ! A101 A(35,34,150) 119.0631 calculate D2E/DX2 analytically ! ! A102 A(37,34,150) 119.3578 calculate D2E/DX2 analytically ! ! A103 A(15,35,32) 117.7708 calculate D2E/DX2 analytically ! ! A104 A(15,35,34) 118.7258 calculate D2E/DX2 analytically ! ! A105 A(32,35,34) 119.9767 calculate D2E/DX2 analytically ! ! A106 A(37,36,39) 118.5596 calculate D2E/DX2 analytically ! ! A107 A(37,36,56) 119.5618 calculate D2E/DX2 analytically ! ! A108 A(39,36,56) 118.5623 calculate D2E/DX2 analytically ! ! A109 A(17,37,34) 118.5982 calculate D2E/DX2 analytically ! ! A110 A(17,37,36) 118.8535 calculate D2E/DX2 analytically ! ! A111 A(34,37,36) 120.5202 calculate D2E/DX2 analytically ! ! A112 A(39,38,41) 118.6878 calculate D2E/DX2 analytically ! ! A113 A(39,38,58) 119.2738 calculate D2E/DX2 analytically ! ! A114 A(41,38,58) 118.6484 calculate D2E/DX2 analytically ! ! A115 A(19,39,36) 119.4711 calculate D2E/DX2 analytically ! ! A116 A(19,39,38) 118.8243 calculate D2E/DX2 analytically ! ! A117 A(36,39,38) 119.4706 calculate D2E/DX2 analytically ! ! A118 A(41,40,43) 118.639 calculate D2E/DX2 analytically ! ! A119 A(41,40,60) 119.4385 calculate D2E/DX2 analytically ! ! A120 A(43,40,60) 118.3045 calculate D2E/DX2 analytically ! ! A121 A(21,41,38) 118.59 calculate D2E/DX2 analytically ! ! A122 A(21,41,40) 119.3439 calculate D2E/DX2 analytically ! ! A123 A(38,41,40) 118.7864 calculate D2E/DX2 analytically ! ! A124 A(43,42,61) 119.9275 calculate D2E/DX2 analytically ! ! A125 A(43,42,97) 118.7861 calculate D2E/DX2 analytically ! ! A126 A(61,42,97) 118.4216 calculate D2E/DX2 analytically ! ! A127 A(23,43,40) 118.7199 calculate D2E/DX2 analytically ! ! A128 A(23,43,42) 119.5025 calculate D2E/DX2 analytically ! ! A129 A(40,43,42) 118.1573 calculate D2E/DX2 analytically ! ! A130 A(46,44,66) 117.9331 calculate D2E/DX2 analytically ! ! A131 A(46,44,113) 122.0854 calculate D2E/DX2 analytically ! ! A132 A(66,44,113) 116.5497 calculate D2E/DX2 analytically ! ! A133 A(46,45,48) 119.295 calculate D2E/DX2 analytically ! ! A134 A(46,45,68) 119.8216 calculate D2E/DX2 analytically ! ! A135 A(48,45,68) 118.0853 calculate D2E/DX2 analytically ! ! A136 A(44,46,45) 117.9601 calculate D2E/DX2 analytically ! ! A137 A(44,46,115) 122.0793 calculate D2E/DX2 analytically ! ! A138 A(45,46,115) 116.5879 calculate D2E/DX2 analytically ! ! A139 A(48,47,50) 118.3089 calculate D2E/DX2 analytically ! ! A140 A(48,47,70) 119.9559 calculate D2E/DX2 analytically ! ! A141 A(50,47,70) 118.8942 calculate D2E/DX2 analytically ! ! A142 A(27,48,45) 119.4031 calculate D2E/DX2 analytically ! ! A143 A(27,48,47) 119.8218 calculate D2E/DX2 analytically ! ! A144 A(45,48,47) 118.0225 calculate D2E/DX2 analytically ! ! A145 A(50,49,52) 118.1834 calculate D2E/DX2 analytically ! ! A146 A(50,49,72) 119.5121 calculate D2E/DX2 analytically ! ! A147 A(52,49,72) 118.8371 calculate D2E/DX2 analytically ! ! A148 A(28,50,47) 118.6914 calculate D2E/DX2 analytically ! ! A149 A(28,50,49) 119.8725 calculate D2E/DX2 analytically ! ! A150 A(47,50,49) 118.8182 calculate D2E/DX2 analytically ! ! A151 A(52,51,53) 119.0147 calculate D2E/DX2 analytically ! ! A152 A(52,51,74) 119.6664 calculate D2E/DX2 analytically ! ! A153 A(53,51,74) 118.5221 calculate D2E/DX2 analytically ! ! A154 A(30,52,49) 118.8062 calculate D2E/DX2 analytically ! ! A155 A(30,52,51) 119.5887 calculate D2E/DX2 analytically ! ! A156 A(49,52,51) 118.5437 calculate D2E/DX2 analytically ! ! A157 A(32,53,51) 119.0613 calculate D2E/DX2 analytically ! ! A158 A(32,53,149) 121.1895 calculate D2E/DX2 analytically ! ! A159 A(51,53,149) 117.8559 calculate D2E/DX2 analytically ! ! A160 A(56,54,78) 119.0234 calculate D2E/DX2 analytically ! ! A161 A(56,54,150) 119.3582 calculate D2E/DX2 analytically ! ! A162 A(78,54,150) 119.062 calculate D2E/DX2 analytically ! ! A163 A(56,55,58) 119.2145 calculate D2E/DX2 analytically ! ! A164 A(56,55,80) 119.4578 calculate D2E/DX2 analytically ! ! A165 A(58,55,80) 118.1541 calculate D2E/DX2 analytically ! ! A166 A(36,56,54) 120.52 calculate D2E/DX2 analytically ! ! A167 A(36,56,55) 118.8527 calculate D2E/DX2 analytically ! ! A168 A(54,56,55) 118.5971 calculate D2E/DX2 analytically ! ! A169 A(58,57,60) 118.8417 calculate D2E/DX2 analytically ! ! A170 A(58,57,81) 119.9734 calculate D2E/DX2 analytically ! ! A171 A(60,57,81) 118.4643 calculate D2E/DX2 analytically ! ! A172 A(38,58,55) 118.7377 calculate D2E/DX2 analytically ! ! A173 A(38,58,57) 119.5384 calculate D2E/DX2 analytically ! ! A174 A(55,58,57) 118.4795 calculate D2E/DX2 analytically ! ! A175 A(60,59,61) 118.0088 calculate D2E/DX2 analytically ! ! A176 A(60,59,102) 119.8404 calculate D2E/DX2 analytically ! ! A177 A(61,59,102) 119.3869 calculate D2E/DX2 analytically ! ! A178 A(40,60,57) 118.8801 calculate D2E/DX2 analytically ! ! A179 A(40,60,59) 119.9342 calculate D2E/DX2 analytically ! ! A180 A(57,60,59) 118.4808 calculate D2E/DX2 analytically ! ! A181 A(42,61,59) 118.1115 calculate D2E/DX2 analytically ! ! A182 A(42,61,103) 119.8004 calculate D2E/DX2 analytically ! ! A183 A(59,61,103) 119.2973 calculate D2E/DX2 analytically ! ! A184 A(5,62,64) 117.9963 calculate D2E/DX2 analytically ! ! A185 A(5,62,111) 116.5155 calculate D2E/DX2 analytically ! ! A186 A(64,62,111) 122.1523 calculate D2E/DX2 analytically ! ! A187 A(7,63,64) 119.8405 calculate D2E/DX2 analytically ! ! A188 A(7,63,66) 118.0087 calculate D2E/DX2 analytically ! ! A189 A(64,63,66) 119.3868 calculate D2E/DX2 analytically ! ! A190 A(62,64,63) 117.9956 calculate D2E/DX2 analytically ! ! A191 A(62,64,109) 122.1343 calculate D2E/DX2 analytically ! ! A192 A(63,64,109) 116.5733 calculate D2E/DX2 analytically ! ! A193 A(9,65,66) 119.9275 calculate D2E/DX2 analytically ! ! A194 A(9,65,68) 118.7862 calculate D2E/DX2 analytically ! ! A195 A(66,65,68) 118.4214 calculate D2E/DX2 analytically ! ! A196 A(44,66,63) 119.2973 calculate D2E/DX2 analytically ! ! A197 A(44,66,65) 119.8004 calculate D2E/DX2 analytically ! ! A198 A(63,66,65) 118.1114 calculate D2E/DX2 analytically ! ! A199 A(11,67,68) 119.5352 calculate D2E/DX2 analytically ! ! A200 A(11,67,70) 118.6487 calculate D2E/DX2 analytically ! ! A201 A(68,67,70) 118.086 calculate D2E/DX2 analytically ! ! A202 A(45,68,65) 118.3892 calculate D2E/DX2 analytically ! ! A203 A(45,68,67) 119.9572 calculate D2E/DX2 analytically ! ! A204 A(65,68,67) 118.8393 calculate D2E/DX2 analytically ! ! A205 A(70,69,72) 118.4908 calculate D2E/DX2 analytically ! ! A206 A(70,69,83) 119.5664 calculate D2E/DX2 analytically ! ! A207 A(72,69,83) 118.3606 calculate D2E/DX2 analytically ! ! A208 A(47,70,67) 118.3455 calculate D2E/DX2 analytically ! ! A209 A(47,70,69) 119.5063 calculate D2E/DX2 analytically ! ! A210 A(67,70,69) 118.6239 calculate D2E/DX2 analytically ! ! A211 A(72,71,74) 118.6282 calculate D2E/DX2 analytically ! ! A212 A(72,71,85) 119.7284 calculate D2E/DX2 analytically ! ! A213 A(74,71,85) 118.6285 calculate D2E/DX2 analytically ! ! A214 A(49,72,69) 118.8514 calculate D2E/DX2 analytically ! ! A215 A(49,72,71) 119.5323 calculate D2E/DX2 analytically ! ! A216 A(69,72,71) 118.4009 calculate D2E/DX2 analytically ! ! A217 A(74,73,76) 118.5197 calculate D2E/DX2 analytically ! ! A218 A(74,73,87) 119.668 calculate D2E/DX2 analytically ! ! A219 A(76,73,87) 119.014 calculate D2E/DX2 analytically ! ! A220 A(51,74,71) 118.8857 calculate D2E/DX2 analytically ! ! A221 A(51,74,73) 120.0911 calculate D2E/DX2 analytically ! ! A222 A(71,74,73) 118.8847 calculate D2E/DX2 analytically ! ! A223 A(76,75,78) 117.0685 calculate D2E/DX2 analytically ! ! A224 A(76,75,89) 119.3082 calculate D2E/DX2 analytically ! ! A225 A(78,75,89) 117.7726 calculate D2E/DX2 analytically ! ! A226 A(73,76,75) 119.0596 calculate D2E/DX2 analytically ! ! A227 A(73,76,149) 117.8599 calculate D2E/DX2 analytically ! ! A228 A(75,76,149) 121.1888 calculate D2E/DX2 analytically ! ! A229 A(78,77,80) 119.0372 calculate D2E/DX2 analytically ! ! A230 A(78,77,90) 120.0049 calculate D2E/DX2 analytically ! ! A231 A(80,77,90) 118.4639 calculate D2E/DX2 analytically ! ! A232 A(54,78,75) 119.9788 calculate D2E/DX2 analytically ! ! A233 A(54,78,77) 118.7263 calculate D2E/DX2 analytically ! ! A234 A(75,78,77) 117.7701 calculate D2E/DX2 analytically ! ! A235 A(80,79,81) 118.0981 calculate D2E/DX2 analytically ! ! A236 A(80,79,100) 119.7699 calculate D2E/DX2 analytically ! ! A237 A(81,79,100) 119.4533 calculate D2E/DX2 analytically ! ! A238 A(55,80,77) 118.6728 calculate D2E/DX2 analytically ! ! A239 A(55,80,79) 120.2291 calculate D2E/DX2 analytically ! ! A240 A(77,80,79) 118.4664 calculate D2E/DX2 analytically ! ! A241 A(57,81,79) 118.1012 calculate D2E/DX2 analytically ! ! A242 A(57,81,101) 119.864 calculate D2E/DX2 analytically ! ! A243 A(79,81,101) 119.4166 calculate D2E/DX2 analytically ! ! A244 A(83,82,85) 118.3606 calculate D2E/DX2 analytically ! ! A245 A(83,82,92) 119.5663 calculate D2E/DX2 analytically ! ! A246 A(85,82,92) 118.4907 calculate D2E/DX2 analytically ! ! A247 A(10,83,69) 118.733 calculate D2E/DX2 analytically ! ! A248 A(10,83,82) 118.7331 calculate D2E/DX2 analytically ! ! A249 A(69,83,82) 119.5757 calculate D2E/DX2 analytically ! ! A250 A(85,84,87) 118.8366 calculate D2E/DX2 analytically ! ! A251 A(85,84,94) 119.5123 calculate D2E/DX2 analytically ! ! A252 A(87,84,94) 118.1835 calculate D2E/DX2 analytically ! ! A253 A(71,85,82) 118.4008 calculate D2E/DX2 analytically ! ! A254 A(71,85,84) 119.5326 calculate D2E/DX2 analytically ! ! A255 A(82,85,84) 118.851 calculate D2E/DX2 analytically ! ! A256 A(87,86,89) 118.5604 calculate D2E/DX2 analytically ! ! A257 A(87,86,95) 119.8112 calculate D2E/DX2 analytically ! ! A258 A(89,86,95) 118.7898 calculate D2E/DX2 analytically ! ! A259 A(73,87,84) 118.5435 calculate D2E/DX2 analytically ! ! A260 A(73,87,86) 119.5895 calculate D2E/DX2 analytically ! ! A261 A(84,87,86) 118.8055 calculate D2E/DX2 analytically ! ! A262 A(89,88,90) 117.7404 calculate D2E/DX2 analytically ! ! A263 A(89,88,108) 120.1065 calculate D2E/DX2 analytically ! ! A264 A(90,88,108) 119.1598 calculate D2E/DX2 analytically ! ! A265 A(75,89,86) 119.7544 calculate D2E/DX2 analytically ! ! A266 A(75,89,88) 119.888 calculate D2E/DX2 analytically ! ! A267 A(86,89,88) 117.7481 calculate D2E/DX2 analytically ! ! A268 A(77,90,88) 117.9709 calculate D2E/DX2 analytically ! ! A269 A(77,90,99) 119.7188 calculate D2E/DX2 analytically ! ! A270 A(88,90,99) 119.6296 calculate D2E/DX2 analytically ! ! A271 A(92,91,94) 118.8941 calculate D2E/DX2 analytically ! ! A272 A(92,91,98) 119.9558 calculate D2E/DX2 analytically ! ! A273 A(94,91,98) 118.3091 calculate D2E/DX2 analytically ! ! A274 A(25,92,82) 118.624 calculate D2E/DX2 analytically ! ! A275 A(25,92,91) 118.3454 calculate D2E/DX2 analytically ! ! A276 A(82,92,91) 119.5065 calculate D2E/DX2 analytically ! ! A277 A(94,93,95) 118.2731 calculate D2E/DX2 analytically ! ! A278 A(94,93,106) 119.7174 calculate D2E/DX2 analytically ! ! A279 A(95,93,106) 119.4439 calculate D2E/DX2 analytically ! ! A280 A(84,94,91) 118.8179 calculate D2E/DX2 analytically ! ! A281 A(84,94,93) 119.8727 calculate D2E/DX2 analytically ! ! A282 A(91,94,93) 118.6911 calculate D2E/DX2 analytically ! ! A283 A(86,95,93) 118.2899 calculate D2E/DX2 analytically ! ! A284 A(86,95,107) 119.9413 calculate D2E/DX2 analytically ! ! A285 A(93,95,107) 119.2272 calculate D2E/DX2 analytically ! ! A286 A(97,96,98) 118.0853 calculate D2E/DX2 analytically ! ! A287 A(97,96,104) 119.8216 calculate D2E/DX2 analytically ! ! A288 A(98,96,104) 119.2949 calculate D2E/DX2 analytically ! ! A289 A(25,97,42) 118.8393 calculate D2E/DX2 analytically ! ! A290 A(25,97,96) 119.9571 calculate D2E/DX2 analytically ! ! A291 A(42,97,96) 118.3893 calculate D2E/DX2 analytically ! ! A292 A(91,98,96) 118.0225 calculate D2E/DX2 analytically ! ! A293 A(91,98,105) 119.8217 calculate D2E/DX2 analytically ! ! A294 A(96,98,105) 119.4028 calculate D2E/DX2 analytically ! ! A295 A(90,99,100) 117.9466 calculate D2E/DX2 analytically ! ! A296 A(90,99,129) 116.5023 calculate D2E/DX2 analytically ! ! A297 A(100,99,129) 122.0182 calculate D2E/DX2 analytically ! ! A298 A(79,100,99) 118.0504 calculate D2E/DX2 analytically ! ! A299 A(79,100,133) 116.5422 calculate D2E/DX2 analytically ! ! A300 A(99,100,133) 122.1195 calculate D2E/DX2 analytically ! ! A301 A(81,101,102) 117.9966 calculate D2E/DX2 analytically ! ! A302 A(81,101,137) 116.5153 calculate D2E/DX2 analytically ! ! A303 A(102,101,137) 122.1525 calculate D2E/DX2 analytically ! ! A304 A(59,102,101) 117.996 calculate D2E/DX2 analytically ! ! A305 A(59,102,141) 116.5736 calculate D2E/DX2 analytically ! ! A306 A(101,102,141) 122.1343 calculate D2E/DX2 analytically ! ! A307 A(61,103,104) 117.9334 calculate D2E/DX2 analytically ! ! A308 A(61,103,143) 116.55 calculate D2E/DX2 analytically ! ! A309 A(104,103,143) 122.0852 calculate D2E/DX2 analytically ! ! A310 A(96,104,103) 117.9602 calculate D2E/DX2 analytically ! ! A311 A(96,104,139) 116.5877 calculate D2E/DX2 analytically ! ! A312 A(103,104,139) 122.0796 calculate D2E/DX2 analytically ! ! A313 A(98,105,106) 118.0957 calculate D2E/DX2 analytically ! ! A314 A(98,105,135) 116.5405 calculate D2E/DX2 analytically ! ! A315 A(106,105,135) 122.037 calculate D2E/DX2 analytically ! ! A316 A(93,106,105) 117.9393 calculate D2E/DX2 analytically ! ! A317 A(93,106,131) 116.6261 calculate D2E/DX2 analytically ! ! A318 A(105,106,131) 122.2731 calculate D2E/DX2 analytically ! ! A319 A(95,107,108) 117.5871 calculate D2E/DX2 analytically ! ! A320 A(95,107,147) 116.74 calculate D2E/DX2 analytically ! ! A321 A(108,107,147) 122.1239 calculate D2E/DX2 analytically ! ! A322 A(88,108,107) 118.1779 calculate D2E/DX2 analytically ! ! A323 A(88,108,145) 116.4843 calculate D2E/DX2 analytically ! ! A324 A(107,108,145) 122.0421 calculate D2E/DX2 analytically ! ! A325 A(64,109,110) 120.0193 calculate D2E/DX2 analytically ! ! A326 A(64,109,113) 120.4918 calculate D2E/DX2 analytically ! ! A327 A(110,109,113) 118.8118 calculate D2E/DX2 analytically ! ! A328 A(62,111,112) 119.9379 calculate D2E/DX2 analytically ! ! A329 A(62,111,127) 120.6665 calculate D2E/DX2 analytically ! ! A330 A(112,111,127) 118.7483 calculate D2E/DX2 analytically ! ! A331 A(44,113,109) 120.5709 calculate D2E/DX2 analytically ! ! A332 A(44,113,114) 119.9617 calculate D2E/DX2 analytically ! ! A333 A(109,113,114) 118.8199 calculate D2E/DX2 analytically ! ! A334 A(46,115,116) 120.004 calculate D2E/DX2 analytically ! ! A335 A(46,115,117) 120.4955 calculate D2E/DX2 analytically ! ! A336 A(116,115,117) 118.8243 calculate D2E/DX2 analytically ! ! A337 A(27,117,115) 120.5904 calculate D2E/DX2 analytically ! ! A338 A(27,117,118) 119.962 calculate D2E/DX2 analytically ! ! A339 A(115,117,118) 118.7914 calculate D2E/DX2 analytically ! ! A340 A(29,119,120) 120.0581 calculate D2E/DX2 analytically ! ! A341 A(29,119,121) 120.4114 calculate D2E/DX2 analytically ! ! A342 A(120,119,121) 118.8584 calculate D2E/DX2 analytically ! ! A343 A(12,121,119) 120.7087 calculate D2E/DX2 analytically ! ! A344 A(12,121,122) 119.9345 calculate D2E/DX2 analytically ! ! A345 A(119,121,122) 118.7388 calculate D2E/DX2 analytically ! ! A346 A(14,123,124) 119.9526 calculate D2E/DX2 analytically ! ! A347 A(14,123,125) 120.5727 calculate D2E/DX2 analytically ! ! A348 A(124,123,125) 118.7657 calculate D2E/DX2 analytically ! ! A349 A(1,125,123) 120.5067 calculate D2E/DX2 analytically ! ! A350 A(1,125,126) 120.0302 calculate D2E/DX2 analytically ! ! A351 A(123,125,126) 118.8004 calculate D2E/DX2 analytically ! ! A352 A(3,127,111) 120.5342 calculate D2E/DX2 analytically ! ! A353 A(3,127,128) 119.9942 calculate D2E/DX2 analytically ! ! A354 A(111,127,128) 118.7914 calculate D2E/DX2 analytically ! ! A355 A(99,129,130) 120.0299 calculate D2E/DX2 analytically ! ! A356 A(99,129,145) 120.5069 calculate D2E/DX2 analytically ! ! A357 A(130,129,145) 118.8006 calculate D2E/DX2 analytically ! ! A358 A(106,131,132) 120.0579 calculate D2E/DX2 analytically ! ! A359 A(106,131,147) 120.4112 calculate D2E/DX2 analytically ! ! A360 A(132,131,147) 118.8588 calculate D2E/DX2 analytically ! ! A361 A(100,133,134) 119.9942 calculate D2E/DX2 analytically ! ! A362 A(100,133,137) 120.5336 calculate D2E/DX2 analytically ! ! A363 A(134,133,137) 118.7922 calculate D2E/DX2 analytically ! ! A364 A(105,135,136) 119.962 calculate D2E/DX2 analytically ! ! A365 A(105,135,139) 120.5902 calculate D2E/DX2 analytically ! ! A366 A(136,135,139) 118.7917 calculate D2E/DX2 analytically ! ! A367 A(101,137,133) 120.6664 calculate D2E/DX2 analytically ! ! A368 A(101,137,138) 119.9379 calculate D2E/DX2 analytically ! ! A369 A(133,137,138) 118.7488 calculate D2E/DX2 analytically ! ! A370 A(104,139,135) 120.4954 calculate D2E/DX2 analytically ! ! A371 A(104,139,140) 120.004 calculate D2E/DX2 analytically ! ! A372 A(135,139,140) 118.8247 calculate D2E/DX2 analytically ! ! A373 A(102,141,142) 120.0192 calculate D2E/DX2 analytically ! ! A374 A(102,141,143) 120.4919 calculate D2E/DX2 analytically ! ! A375 A(142,141,143) 118.8118 calculate D2E/DX2 analytically ! ! A376 A(103,143,141) 120.5711 calculate D2E/DX2 analytically ! ! A377 A(103,143,144) 119.9615 calculate D2E/DX2 analytically ! ! A378 A(141,143,144) 118.8198 calculate D2E/DX2 analytically ! ! A379 A(108,145,129) 120.5727 calculate D2E/DX2 analytically ! ! A380 A(108,145,146) 119.9525 calculate D2E/DX2 analytically ! ! A381 A(129,145,146) 118.7658 calculate D2E/DX2 analytically ! ! A382 A(107,147,131) 120.7086 calculate D2E/DX2 analytically ! ! A383 A(107,147,148) 119.9344 calculate D2E/DX2 analytically ! ! A384 A(131,147,148) 118.7392 calculate D2E/DX2 analytically ! ! A385 A(53,149,76) 122.1054 calculate D2E/DX2 analytically ! ! A386 A(53,149,150) 117.7165 calculate D2E/DX2 analytically ! ! A387 A(53,149,152) 113.3844 calculate D2E/DX2 analytically ! ! A388 A(76,149,150) 117.7167 calculate D2E/DX2 analytically ! ! A389 A(76,149,152) 113.3897 calculate D2E/DX2 analytically ! ! A390 A(34,150,54) 118.3172 calculate D2E/DX2 analytically ! ! A391 A(34,150,149) 111.9731 calculate D2E/DX2 analytically ! ! A392 A(34,150,151) 103.7543 calculate D2E/DX2 analytically ! ! A393 A(34,150,152) 119.3482 calculate D2E/DX2 analytically ! ! A394 A(54,150,149) 111.9794 calculate D2E/DX2 analytically ! ! A395 A(54,150,151) 103.7731 calculate D2E/DX2 analytically ! ! A396 A(54,150,152) 119.3479 calculate D2E/DX2 analytically ! ! A397 A(149,150,151) 105.4664 calculate D2E/DX2 analytically ! ! A398 A(149,152,151) 141.9036 calculate D2E/DX2 analytically ! ! D1 D(16,1,3,2) -0.2218 calculate D2E/DX2 analytically ! ! D2 D(16,1,3,127) -159.0251 calculate D2E/DX2 analytically ! ! D3 D(125,1,3,2) 157.8278 calculate D2E/DX2 analytically ! ! D4 D(125,1,3,127) -0.9755 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,13) 138.6959 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,15) -22.3831 calculate D2E/DX2 analytically ! ! D7 D(125,1,16,13) -20.5623 calculate D2E/DX2 analytically ! ! D8 D(125,1,16,15) 178.3587 calculate D2E/DX2 analytically ! ! D9 D(3,1,125,123) -137.2531 calculate D2E/DX2 analytically ! ! D10 D(3,1,125,126) 33.3062 calculate D2E/DX2 analytically ! ! D11 D(16,1,125,123) 21.0938 calculate D2E/DX2 analytically ! ! D12 D(16,1,125,126) -168.3469 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,1) -139.0248 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,127) 20.9576 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,1) 22.0881 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,127) -177.9294 calculate D2E/DX2 analytically ! ! D17 D(3,2,5,4) 161.4642 calculate D2E/DX2 analytically ! ! D18 D(3,2,5,62) -0.1816 calculate D2E/DX2 analytically ! ! D19 D(18,2,5,4) 0.0378 calculate D2E/DX2 analytically ! ! D20 D(18,2,5,62) -161.6079 calculate D2E/DX2 analytically ! ! D21 D(3,2,18,15) -21.4309 calculate D2E/DX2 analytically ! ! D22 D(3,2,18,17) 177.1918 calculate D2E/DX2 analytically ! ! D23 D(5,2,18,15) 139.935 calculate D2E/DX2 analytically ! ! D24 D(5,2,18,17) -21.4423 calculate D2E/DX2 analytically ! ! D25 D(1,3,127,111) 137.8923 calculate D2E/DX2 analytically ! ! D26 D(1,3,127,128) -32.5432 calculate D2E/DX2 analytically ! ! D27 D(2,3,127,111) -21.2103 calculate D2E/DX2 analytically ! ! D28 D(2,3,127,128) 168.3542 calculate D2E/DX2 analytically ! ! D29 D(7,4,5,2) -139.7569 calculate D2E/DX2 analytically ! ! D30 D(7,4,5,62) 21.8043 calculate D2E/DX2 analytically ! ! D31 D(20,4,5,2) 21.3467 calculate D2E/DX2 analytically ! ! D32 D(20,4,5,62) -177.0922 calculate D2E/DX2 analytically ! ! D33 D(5,4,7,6) 161.7598 calculate D2E/DX2 analytically ! ! D34 D(5,4,7,63) 0.3931 calculate D2E/DX2 analytically ! ! D35 D(20,4,7,6) 0.4393 calculate D2E/DX2 analytically ! ! D36 D(20,4,7,63) -160.9274 calculate D2E/DX2 analytically ! ! D37 D(5,4,20,17) -21.5482 calculate D2E/DX2 analytically ! ! D38 D(5,4,20,19) 179.0463 calculate D2E/DX2 analytically ! ! D39 D(7,4,20,17) 139.4846 calculate D2E/DX2 analytically ! ! D40 D(7,4,20,19) -19.9209 calculate D2E/DX2 analytically ! ! D41 D(2,5,62,64) 139.2597 calculate D2E/DX2 analytically ! ! D42 D(2,5,62,111) -20.5894 calculate D2E/DX2 analytically ! ! D43 D(4,5,62,64) -22.0591 calculate D2E/DX2 analytically ! ! D44 D(4,5,62,111) 178.0918 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,4) -138.9738 calculate D2E/DX2 analytically ! ! D46 D(9,6,7,63) 22.1166 calculate D2E/DX2 analytically ! ! D47 D(22,6,7,4) 19.3065 calculate D2E/DX2 analytically ! ! D48 D(22,6,7,63) -179.603 calculate D2E/DX2 analytically ! ! D49 D(7,6,9,8) 158.7943 calculate D2E/DX2 analytically ! ! D50 D(7,6,9,65) 0.3299 calculate D2E/DX2 analytically ! ! D51 D(22,6,9,8) 0.3378 calculate D2E/DX2 analytically ! ! D52 D(22,6,9,65) -158.1266 calculate D2E/DX2 analytically ! ! D53 D(7,6,22,19) -19.6315 calculate D2E/DX2 analytically ! ! D54 D(7,6,22,21) -178.9048 calculate D2E/DX2 analytically ! ! D55 D(9,6,22,19) 138.5765 calculate D2E/DX2 analytically ! ! D56 D(9,6,22,21) -20.6967 calculate D2E/DX2 analytically ! ! D57 D(4,7,63,64) -22.2653 calculate D2E/DX2 analytically ! ! D58 D(4,7,63,66) 138.7984 calculate D2E/DX2 analytically ! ! D59 D(6,7,63,64) 176.5696 calculate D2E/DX2 analytically ! ! D60 D(6,7,63,66) -22.3668 calculate D2E/DX2 analytically ! ! D61 D(11,8,9,6) -138.0291 calculate D2E/DX2 analytically ! ! D62 D(11,8,9,65) 20.1409 calculate D2E/DX2 analytically ! ! D63 D(24,8,9,6) 20.1964 calculate D2E/DX2 analytically ! ! D64 D(24,8,9,65) 178.3663 calculate D2E/DX2 analytically ! ! D65 D(9,8,11,10) 158.619 calculate D2E/DX2 analytically ! ! D66 D(9,8,11,67) -0.1147 calculate D2E/DX2 analytically ! ! D67 D(24,8,11,10) 0.1694 calculate D2E/DX2 analytically ! ! D68 D(24,8,11,67) -158.5643 calculate D2E/DX2 analytically ! ! D69 D(9,8,24,21) -20.3767 calculate D2E/DX2 analytically ! ! D70 D(9,8,24,23) 179.6279 calculate D2E/DX2 analytically ! ! D71 D(11,8,24,21) 137.9075 calculate D2E/DX2 analytically ! ! D72 D(11,8,24,23) -22.0878 calculate D2E/DX2 analytically ! ! D73 D(6,9,65,66) -22.4884 calculate D2E/DX2 analytically ! ! D74 D(6,9,65,68) 138.0582 calculate D2E/DX2 analytically ! ! D75 D(8,9,65,66) 179.22 calculate D2E/DX2 analytically ! ! D76 D(8,9,65,68) -20.2334 calculate D2E/DX2 analytically ! ! D77 D(26,10,11,8) 21.7494 calculate D2E/DX2 analytically ! ! D78 D(26,10,11,67) -179.7214 calculate D2E/DX2 analytically ! ! D79 D(83,10,11,8) -137.9967 calculate D2E/DX2 analytically ! ! D80 D(83,10,11,67) 20.5325 calculate D2E/DX2 analytically ! ! D81 D(11,10,26,23) -21.7498 calculate D2E/DX2 analytically ! ! D82 D(11,10,26,25) 179.7214 calculate D2E/DX2 analytically ! ! D83 D(83,10,26,23) 137.9962 calculate D2E/DX2 analytically ! ! D84 D(83,10,26,25) -20.5325 calculate D2E/DX2 analytically ! ! D85 D(11,10,83,69) -0.2587 calculate D2E/DX2 analytically ! ! D86 D(11,10,83,82) 160.2141 calculate D2E/DX2 analytically ! ! D87 D(26,10,83,69) -160.2135 calculate D2E/DX2 analytically ! ! D88 D(26,10,83,82) 0.2593 calculate D2E/DX2 analytically ! ! D89 D(8,11,67,68) -19.8514 calculate D2E/DX2 analytically ! ! D90 D(8,11,67,70) 137.9888 calculate D2E/DX2 analytically ! ! D91 D(10,11,67,68) -178.3318 calculate D2E/DX2 analytically ! ! D92 D(10,11,67,70) -20.4916 calculate D2E/DX2 analytically ! ! D93 D(31,12,14,13) 1.1807 calculate D2E/DX2 analytically ! ! D94 D(31,12,14,123) -157.5835 calculate D2E/DX2 analytically ! ! D95 D(121,12,14,13) 159.2264 calculate D2E/DX2 analytically ! ! D96 D(121,12,14,123) 0.4622 calculate D2E/DX2 analytically ! ! D97 D(14,12,31,28) 138.7285 calculate D2E/DX2 analytically ! ! D98 D(14,12,31,30) -22.8917 calculate D2E/DX2 analytically ! ! D99 D(121,12,31,28) -20.506 calculate D2E/DX2 analytically ! ! D100 D(121,12,31,30) 177.8738 calculate D2E/DX2 analytically ! ! D101 D(14,12,121,119) -137.5034 calculate D2E/DX2 analytically ! ! D102 D(14,12,121,122) 33.3717 calculate D2E/DX2 analytically ! ! D103 D(31,12,121,119) 20.7166 calculate D2E/DX2 analytically ! ! D104 D(31,12,121,122) -168.4083 calculate D2E/DX2 analytically ! ! D105 D(16,13,14,12) -138.1546 calculate D2E/DX2 analytically ! ! D106 D(16,13,14,123) 21.7838 calculate D2E/DX2 analytically ! ! D107 D(33,13,14,12) 21.8386 calculate D2E/DX2 analytically ! ! D108 D(33,13,14,123) -178.223 calculate D2E/DX2 analytically ! ! D109 D(14,13,16,1) -0.7801 calculate D2E/DX2 analytically ! ! D110 D(14,13,16,15) 160.6261 calculate D2E/DX2 analytically ! ! D111 D(33,13,16,1) -161.2433 calculate D2E/DX2 analytically ! ! D112 D(33,13,16,15) 0.1628 calculate D2E/DX2 analytically ! ! D113 D(14,13,33,30) -23.0761 calculate D2E/DX2 analytically ! ! D114 D(14,13,33,32) 175.274 calculate D2E/DX2 analytically ! ! D115 D(16,13,33,30) 137.195 calculate D2E/DX2 analytically ! ! D116 D(16,13,33,32) -24.4549 calculate D2E/DX2 analytically ! ! D117 D(12,14,123,124) -32.9022 calculate D2E/DX2 analytically ! ! D118 D(12,14,123,125) 137.3314 calculate D2E/DX2 analytically ! ! D119 D(13,14,123,124) 167.9964 calculate D2E/DX2 analytically ! ! D120 D(13,14,123,125) -21.77 calculate D2E/DX2 analytically ! ! D121 D(18,15,16,1) 23.2479 calculate D2E/DX2 analytically ! ! D122 D(18,15,16,13) -138.1412 calculate D2E/DX2 analytically ! ! D123 D(35,15,16,1) -174.8267 calculate D2E/DX2 analytically ! ! D124 D(35,15,16,13) 23.7842 calculate D2E/DX2 analytically ! ! D125 D(16,15,18,2) -1.2434 calculate D2E/DX2 analytically ! ! D126 D(16,15,18,17) 160.4274 calculate D2E/DX2 analytically ! ! D127 D(35,15,18,2) -163.3464 calculate D2E/DX2 analytically ! ! D128 D(35,15,18,17) -1.6757 calculate D2E/DX2 analytically ! ! D129 D(16,15,35,32) -23.4162 calculate D2E/DX2 analytically ! ! D130 D(16,15,35,34) 177.7488 calculate D2E/DX2 analytically ! ! D131 D(18,15,35,32) 138.4058 calculate D2E/DX2 analytically ! ! D132 D(18,15,35,34) -20.4292 calculate D2E/DX2 analytically ! ! D133 D(20,17,18,2) 21.3328 calculate D2E/DX2 analytically ! ! D134 D(20,17,18,15) -140.0066 calculate D2E/DX2 analytically ! ! D135 D(37,17,18,2) -178.9449 calculate D2E/DX2 analytically ! ! D136 D(37,17,18,15) 19.7157 calculate D2E/DX2 analytically ! ! D137 D(18,17,20,4) 0.1772 calculate D2E/DX2 analytically ! ! D138 D(18,17,20,19) 159.7501 calculate D2E/DX2 analytically ! ! D139 D(37,17,20,4) -159.5956 calculate D2E/DX2 analytically ! ! D140 D(37,17,20,19) -0.0227 calculate D2E/DX2 analytically ! ! D141 D(18,17,37,34) -15.5902 calculate D2E/DX2 analytically ! ! D142 D(18,17,37,36) -179.4883 calculate D2E/DX2 analytically ! ! D143 D(20,17,37,34) 143.917 calculate D2E/DX2 analytically ! ! D144 D(20,17,37,36) -19.9811 calculate D2E/DX2 analytically ! ! D145 D(22,19,20,4) 19.5399 calculate D2E/DX2 analytically ! ! D146 D(22,19,20,17) -139.8127 calculate D2E/DX2 analytically ! ! D147 D(39,19,20,4) 178.5008 calculate D2E/DX2 analytically ! ! D148 D(39,19,20,17) 19.1481 calculate D2E/DX2 analytically ! ! D149 D(20,19,22,6) 0.2163 calculate D2E/DX2 analytically ! ! D150 D(20,19,22,21) 159.6469 calculate D2E/DX2 analytically ! ! D151 D(39,19,22,6) -158.8691 calculate D2E/DX2 analytically ! ! D152 D(39,19,22,21) 0.5615 calculate D2E/DX2 analytically ! ! D153 D(20,19,39,36) -18.3442 calculate D2E/DX2 analytically ! ! D154 D(20,19,39,38) 178.7162 calculate D2E/DX2 analytically ! ! D155 D(22,19,39,36) 140.6083 calculate D2E/DX2 analytically ! ! D156 D(22,19,39,38) -22.3314 calculate D2E/DX2 analytically ! ! D157 D(24,21,22,6) 20.5481 calculate D2E/DX2 analytically ! ! D158 D(24,21,22,19) -138.7659 calculate D2E/DX2 analytically ! ! D159 D(41,21,22,6) -179.3633 calculate D2E/DX2 analytically ! ! D160 D(41,21,22,19) 21.3227 calculate D2E/DX2 analytically ! ! D161 D(22,21,24,8) 0.0023 calculate D2E/DX2 analytically ! ! D162 D(22,21,24,23) 160.1807 calculate D2E/DX2 analytically ! ! D163 D(41,21,24,8) -160.1807 calculate D2E/DX2 analytically ! ! D164 D(41,21,24,23) -0.0023 calculate D2E/DX2 analytically ! ! D165 D(22,21,41,38) -21.3229 calculate D2E/DX2 analytically ! ! D166 D(22,21,41,40) 179.3643 calculate D2E/DX2 analytically ! ! D167 D(24,21,41,38) 138.7658 calculate D2E/DX2 analytically ! ! D168 D(24,21,41,40) -20.5471 calculate D2E/DX2 analytically ! ! D169 D(26,23,24,8) 22.0874 calculate D2E/DX2 analytically ! ! D170 D(26,23,24,21) -137.908 calculate D2E/DX2 analytically ! ! D171 D(43,23,24,8) -179.6285 calculate D2E/DX2 analytically ! ! D172 D(43,23,24,21) 20.3762 calculate D2E/DX2 analytically ! ! D173 D(24,23,26,10) -0.1685 calculate D2E/DX2 analytically ! ! D174 D(24,23,26,25) 158.5648 calculate D2E/DX2 analytically ! ! D175 D(43,23,26,10) -158.6179 calculate D2E/DX2 analytically ! ! D176 D(43,23,26,25) 0.1153 calculate D2E/DX2 analytically ! ! D177 D(24,23,43,40) -20.1963 calculate D2E/DX2 analytically ! ! D178 D(24,23,43,42) -178.3668 calculate D2E/DX2 analytically ! ! D179 D(26,23,43,40) 138.0291 calculate D2E/DX2 analytically ! ! D180 D(26,23,43,42) -20.1415 calculate D2E/DX2 analytically ! ! D181 D(92,25,26,10) 20.4909 calculate D2E/DX2 analytically ! ! D182 D(92,25,26,23) -137.9891 calculate D2E/DX2 analytically ! ! D183 D(97,25,26,10) 178.3316 calculate D2E/DX2 analytically ! ! D184 D(97,25,26,23) 19.8516 calculate D2E/DX2 analytically ! ! D185 D(26,25,92,82) -0.179 calculate D2E/DX2 analytically ! ! D186 D(26,25,92,91) 158.5633 calculate D2E/DX2 analytically ! ! D187 D(97,25,92,82) -158.3417 calculate D2E/DX2 analytically ! ! D188 D(97,25,92,91) 0.4006 calculate D2E/DX2 analytically ! ! D189 D(26,25,97,42) -19.8407 calculate D2E/DX2 analytically ! ! D190 D(26,25,97,96) 179.4521 calculate D2E/DX2 analytically ! ! D191 D(92,25,97,42) 138.1234 calculate D2E/DX2 analytically ! ! D192 D(92,25,97,96) -22.5838 calculate D2E/DX2 analytically ! ! D193 D(48,27,29,28) -0.4105 calculate D2E/DX2 analytically ! ! D194 D(48,27,29,119) -159.6254 calculate D2E/DX2 analytically ! ! D195 D(117,27,29,28) 158.2733 calculate D2E/DX2 analytically ! ! D196 D(117,27,29,119) -0.9415 calculate D2E/DX2 analytically ! ! D197 D(29,27,48,45) 138.9317 calculate D2E/DX2 analytically ! ! D198 D(29,27,48,47) -21.9122 calculate D2E/DX2 analytically ! ! D199 D(117,27,48,45) -20.9199 calculate D2E/DX2 analytically ! ! D200 D(117,27,48,47) 178.2361 calculate D2E/DX2 analytically ! ! D201 D(29,27,117,115) -137.7668 calculate D2E/DX2 analytically ! ! D202 D(29,27,117,118) 32.8374 calculate D2E/DX2 analytically ! ! D203 D(48,27,117,115) 21.228 calculate D2E/DX2 analytically ! ! D204 D(48,27,117,118) -168.1678 calculate D2E/DX2 analytically ! ! D205 D(31,28,29,27) -139.4172 calculate D2E/DX2 analytically ! ! D206 D(31,28,29,119) 20.9717 calculate D2E/DX2 analytically ! ! D207 D(50,28,29,27) 22.118 calculate D2E/DX2 analytically ! ! D208 D(50,28,29,119) -177.493 calculate D2E/DX2 analytically ! ! D209 D(29,28,31,12) -0.1965 calculate D2E/DX2 analytically ! ! D210 D(29,28,31,30) 161.7266 calculate D2E/DX2 analytically ! ! D211 D(50,28,31,12) -161.9969 calculate D2E/DX2 analytically ! ! D212 D(50,28,31,30) -0.0738 calculate D2E/DX2 analytically ! ! D213 D(29,28,50,47) -21.6797 calculate D2E/DX2 analytically ! ! D214 D(29,28,50,49) 176.8694 calculate D2E/DX2 analytically ! ! D215 D(31,28,50,47) 140.0697 calculate D2E/DX2 analytically ! ! D216 D(31,28,50,49) -21.3812 calculate D2E/DX2 analytically ! ! D217 D(27,29,119,120) -32.3256 calculate D2E/DX2 analytically ! ! D218 D(27,29,119,121) 138.1726 calculate D2E/DX2 analytically ! ! D219 D(28,29,119,120) 168.2042 calculate D2E/DX2 analytically ! ! D220 D(28,29,119,121) -21.2977 calculate D2E/DX2 analytically ! ! D221 D(33,30,31,12) 21.8197 calculate D2E/DX2 analytically ! ! D222 D(33,30,31,28) -139.9705 calculate D2E/DX2 analytically ! ! D223 D(52,30,31,12) -177.5187 calculate D2E/DX2 analytically ! ! D224 D(52,30,31,28) 20.691 calculate D2E/DX2 analytically ! ! D225 D(31,30,33,13) 1.2276 calculate D2E/DX2 analytically ! ! D226 D(31,30,33,32) 162.9026 calculate D2E/DX2 analytically ! ! D227 D(52,30,33,13) -159.6773 calculate D2E/DX2 analytically ! ! D228 D(52,30,33,32) 1.9977 calculate D2E/DX2 analytically ! ! D229 D(31,30,52,49) -20.0012 calculate D2E/DX2 analytically ! ! D230 D(31,30,52,51) -179.9398 calculate D2E/DX2 analytically ! ! D231 D(33,30,52,49) 140.7043 calculate D2E/DX2 analytically ! ! D232 D(33,30,52,51) -19.2343 calculate D2E/DX2 analytically ! ! D233 D(35,32,33,13) 24.7841 calculate D2E/DX2 analytically ! ! D234 D(35,32,33,30) -136.4961 calculate D2E/DX2 analytically ! ! D235 D(53,32,33,13) 177.072 calculate D2E/DX2 analytically ! ! D236 D(53,32,33,30) 15.7918 calculate D2E/DX2 analytically ! ! D237 D(33,32,35,15) -0.8302 calculate D2E/DX2 analytically ! ! D238 D(33,32,35,34) 157.7305 calculate D2E/DX2 analytically ! ! D239 D(53,32,35,15) -153.7404 calculate D2E/DX2 analytically ! ! D240 D(53,32,35,34) 4.8204 calculate D2E/DX2 analytically ! ! D241 D(33,32,53,51) -16.4279 calculate D2E/DX2 analytically ! ! D242 D(33,32,53,149) 179.5688 calculate D2E/DX2 analytically ! ! D243 D(35,32,53,51) 136.0507 calculate D2E/DX2 analytically ! ! D244 D(35,32,53,149) -27.9526 calculate D2E/DX2 analytically ! ! D245 D(37,34,35,15) 24.6203 calculate D2E/DX2 analytically ! ! D246 D(37,34,35,32) -133.7379 calculate D2E/DX2 analytically ! ! D247 D(150,34,35,15) -173.5976 calculate D2E/DX2 analytically ! ! D248 D(150,34,35,32) 28.0442 calculate D2E/DX2 analytically ! ! D249 D(35,34,37,17) -6.6041 calculate D2E/DX2 analytically ! ! D250 D(35,34,37,36) 157.0172 calculate D2E/DX2 analytically ! ! D251 D(150,34,37,17) -168.3318 calculate D2E/DX2 analytically ! ! D252 D(150,34,37,36) -4.7105 calculate D2E/DX2 analytically ! ! D253 D(35,34,150,54) -168.4478 calculate D2E/DX2 analytically ! ! D254 D(35,34,150,149) -35.927 calculate D2E/DX2 analytically ! ! D255 D(35,34,150,151) 77.3274 calculate D2E/DX2 analytically ! ! D256 D(35,34,150,152) 31.2164 calculate D2E/DX2 analytically ! ! D257 D(37,34,150,54) -6.7265 calculate D2E/DX2 analytically ! ! D258 D(37,34,150,149) 125.7943 calculate D2E/DX2 analytically ! ! D259 D(37,34,150,151) -120.9513 calculate D2E/DX2 analytically ! ! D260 D(37,34,150,152) -167.0623 calculate D2E/DX2 analytically ! ! D261 D(39,36,37,17) 20.7877 calculate D2E/DX2 analytically ! ! D262 D(39,36,37,34) -142.7924 calculate D2E/DX2 analytically ! ! D263 D(56,36,37,17) 179.9421 calculate D2E/DX2 analytically ! ! D264 D(56,36,37,34) 16.362 calculate D2E/DX2 analytically ! ! D265 D(37,36,39,19) -1.735 calculate D2E/DX2 analytically ! ! D266 D(37,36,39,38) 161.0937 calculate D2E/DX2 analytically ! ! D267 D(56,36,39,19) -161.0997 calculate D2E/DX2 analytically ! ! D268 D(56,36,39,38) 1.729 calculate D2E/DX2 analytically ! ! D269 D(37,36,56,54) -16.3606 calculate D2E/DX2 analytically ! ! D270 D(37,36,56,55) -179.9322 calculate D2E/DX2 analytically ! ! D271 D(39,36,56,54) 142.7932 calculate D2E/DX2 analytically ! ! D272 D(39,36,56,55) -20.7784 calculate D2E/DX2 analytically ! ! D273 D(41,38,39,19) 22.3313 calculate D2E/DX2 analytically ! ! D274 D(41,38,39,36) -140.6085 calculate D2E/DX2 analytically ! ! D275 D(58,38,39,19) -178.7165 calculate D2E/DX2 analytically ! ! D276 D(58,38,39,36) 18.3438 calculate D2E/DX2 analytically ! ! D277 D(39,38,41,21) -0.5613 calculate D2E/DX2 analytically ! ! D278 D(39,38,41,40) 158.8681 calculate D2E/DX2 analytically ! ! D279 D(58,38,41,21) -159.6463 calculate D2E/DX2 analytically ! ! D280 D(58,38,41,40) -0.2169 calculate D2E/DX2 analytically ! ! D281 D(39,38,58,55) -19.1447 calculate D2E/DX2 analytically ! ! D282 D(39,38,58,57) -178.5013 calculate D2E/DX2 analytically ! ! D283 D(41,38,58,55) 139.8159 calculate D2E/DX2 analytically ! ! D284 D(41,38,58,57) -19.5407 calculate D2E/DX2 analytically ! ! D285 D(43,40,41,21) 20.6953 calculate D2E/DX2 analytically ! ! D286 D(43,40,41,38) -138.5769 calculate D2E/DX2 analytically ! ! D287 D(60,40,41,21) 178.9047 calculate D2E/DX2 analytically ! ! D288 D(60,40,41,38) 19.6325 calculate D2E/DX2 analytically ! ! D289 D(41,40,43,23) -0.337 calculate D2E/DX2 analytically ! ! D290 D(41,40,43,42) 158.128 calculate D2E/DX2 analytically ! ! D291 D(60,40,43,23) -158.7947 calculate D2E/DX2 analytically ! ! D292 D(60,40,43,42) -0.3298 calculate D2E/DX2 analytically ! ! D293 D(41,40,60,57) -19.3066 calculate D2E/DX2 analytically ! ! D294 D(41,40,60,59) 179.6019 calculate D2E/DX2 analytically ! ! D295 D(43,40,60,57) 138.9752 calculate D2E/DX2 analytically ! ! D296 D(43,40,60,59) -22.1164 calculate D2E/DX2 analytically ! ! D297 D(61,42,43,23) -179.22 calculate D2E/DX2 analytically ! ! D298 D(61,42,43,40) 22.4878 calculate D2E/DX2 analytically ! ! D299 D(97,42,43,23) 20.2331 calculate D2E/DX2 analytically ! ! D300 D(97,42,43,40) -138.0592 calculate D2E/DX2 analytically ! ! D301 D(43,42,61,59) -22.1629 calculate D2E/DX2 analytically ! ! D302 D(43,42,61,103) 176.8788 calculate D2E/DX2 analytically ! ! D303 D(97,42,61,59) 138.4541 calculate D2E/DX2 analytically ! ! D304 D(97,42,61,103) -22.5042 calculate D2E/DX2 analytically ! ! D305 D(43,42,97,25) -0.2224 calculate D2E/DX2 analytically ! ! D306 D(43,42,97,96) 160.7886 calculate D2E/DX2 analytically ! ! D307 D(61,42,97,25) -161.0639 calculate D2E/DX2 analytically ! ! D308 D(61,42,97,96) -0.0529 calculate D2E/DX2 analytically ! ! D309 D(66,44,46,45) 0.2037 calculate D2E/DX2 analytically ! ! D310 D(66,44,46,115) -158.3467 calculate D2E/DX2 analytically ! ! D311 D(113,44,46,45) 158.5663 calculate D2E/DX2 analytically ! ! D312 D(113,44,46,115) 0.0159 calculate D2E/DX2 analytically ! ! D313 D(46,44,66,63) 138.1993 calculate D2E/DX2 analytically ! ! D314 D(46,44,66,65) -22.5331 calculate D2E/DX2 analytically ! ! D315 D(113,44,66,63) -21.3599 calculate D2E/DX2 analytically ! ! D316 D(113,44,66,65) 177.9077 calculate D2E/DX2 analytically ! ! D317 D(46,44,113,109) -137.2868 calculate D2E/DX2 analytically ! ! D318 D(46,44,113,114) 33.3818 calculate D2E/DX2 analytically ! ! D319 D(66,44,113,109) 21.3563 calculate D2E/DX2 analytically ! ! D320 D(66,44,113,114) -167.9751 calculate D2E/DX2 analytically ! ! D321 D(48,45,46,44) -138.4524 calculate D2E/DX2 analytically ! ! D322 D(48,45,46,115) 21.2749 calculate D2E/DX2 analytically ! ! D323 D(68,45,46,44) 22.2511 calculate D2E/DX2 analytically ! ! D324 D(68,45,46,115) -178.0216 calculate D2E/DX2 analytically ! ! D325 D(46,45,48,27) -0.193 calculate D2E/DX2 analytically ! ! D326 D(46,45,48,47) 160.993 calculate D2E/DX2 analytically ! ! D327 D(68,45,48,27) -161.2297 calculate D2E/DX2 analytically ! ! D328 D(68,45,48,47) -0.0437 calculate D2E/DX2 analytically ! ! D329 D(46,45,68,65) -22.4823 calculate D2E/DX2 analytically ! ! D330 D(46,45,68,67) 176.7248 calculate D2E/DX2 analytically ! ! D331 D(48,45,68,65) 138.4515 calculate D2E/DX2 analytically ! ! D332 D(48,45,68,67) -22.3415 calculate D2E/DX2 analytically ! ! D333 D(44,46,115,116) -33.1419 calculate D2E/DX2 analytically ! ! D334 D(44,46,115,117) 137.3251 calculate D2E/DX2 analytically ! ! D335 D(45,46,115,116) 168.0316 calculate D2E/DX2 analytically ! ! D336 D(45,46,115,117) -21.5013 calculate D2E/DX2 analytically ! ! D337 D(50,47,48,27) 22.5598 calculate D2E/DX2 analytically ! ! D338 D(50,47,48,45) -138.5449 calculate D2E/DX2 analytically ! ! D339 D(70,47,48,27) -176.7247 calculate D2E/DX2 analytically ! ! D340 D(70,47,48,45) 22.1706 calculate D2E/DX2 analytically ! ! D341 D(48,47,50,28) -0.6992 calculate D2E/DX2 analytically ! ! D342 D(48,47,50,49) 160.9494 calculate D2E/DX2 analytically ! ! D343 D(70,47,50,28) -161.6231 calculate D2E/DX2 analytically ! ! D344 D(70,47,50,49) 0.0256 calculate D2E/DX2 analytically ! ! D345 D(48,47,70,67) -21.9991 calculate D2E/DX2 analytically ! ! D346 D(48,47,70,69) 179.4508 calculate D2E/DX2 analytically ! ! D347 D(50,47,70,67) 138.6044 calculate D2E/DX2 analytically ! ! D348 D(50,47,70,69) -19.9457 calculate D2E/DX2 analytically ! ! D349 D(52,49,50,28) 22.1545 calculate D2E/DX2 analytically ! ! D350 D(52,49,50,47) -139.273 calculate D2E/DX2 analytically ! ! D351 D(72,49,50,28) -179.0834 calculate D2E/DX2 analytically ! ! D352 D(72,49,50,47) 19.489 calculate D2E/DX2 analytically ! ! D353 D(50,49,52,30) -1.4088 calculate D2E/DX2 analytically ! ! D354 D(50,49,52,51) 158.7407 calculate D2E/DX2 analytically ! ! D355 D(72,49,52,30) -160.3168 calculate D2E/DX2 analytically ! ! D356 D(72,49,52,51) -0.1673 calculate D2E/DX2 analytically ! ! D357 D(50,49,72,69) -19.1139 calculate D2E/DX2 analytically ! ! D358 D(50,49,72,71) -178.543 calculate D2E/DX2 analytically ! ! D359 D(52,49,72,69) 139.5097 calculate D2E/DX2 analytically ! ! D360 D(52,49,72,71) -19.9194 calculate D2E/DX2 analytically ! ! D361 D(53,51,52,30) 18.5736 calculate D2E/DX2 analytically ! ! D362 D(53,51,52,49) -141.4174 calculate D2E/DX2 analytically ! ! D363 D(74,51,52,30) 179.3656 calculate D2E/DX2 analytically ! ! D364 D(74,51,52,49) 19.3747 calculate D2E/DX2 analytically ! ! D365 D(52,51,53,32) -0.6474 calculate D2E/DX2 analytically ! ! D366 D(52,51,53,149) 163.8878 calculate D2E/DX2 analytically ! ! D367 D(74,51,53,32) -161.66 calculate D2E/DX2 analytically ! ! D368 D(74,51,53,149) 2.8752 calculate D2E/DX2 analytically ! ! D369 D(52,51,74,71) -18.5458 calculate D2E/DX2 analytically ! ! D370 D(52,51,74,73) 178.2548 calculate D2E/DX2 analytically ! ! D371 D(53,51,74,71) 142.3403 calculate D2E/DX2 analytically ! ! D372 D(53,51,74,73) -20.8592 calculate D2E/DX2 analytically ! ! D373 D(32,53,149,76) 179.544 calculate D2E/DX2 analytically ! ! D374 D(32,53,149,150) 17.7623 calculate D2E/DX2 analytically ! ! D375 D(32,53,149,152) -39.0211 calculate D2E/DX2 analytically ! ! D376 D(51,53,149,76) 15.3545 calculate D2E/DX2 analytically ! ! D377 D(51,53,149,150) -146.4272 calculate D2E/DX2 analytically ! ! D378 D(51,53,149,152) 156.7894 calculate D2E/DX2 analytically ! ! D379 D(78,54,56,36) -157.0018 calculate D2E/DX2 analytically ! ! D380 D(78,54,56,55) 6.6111 calculate D2E/DX2 analytically ! ! D381 D(150,54,56,36) 4.7077 calculate D2E/DX2 analytically ! ! D382 D(150,54,56,55) 168.3205 calculate D2E/DX2 analytically ! ! D383 D(56,54,78,75) 133.7289 calculate D2E/DX2 analytically ! ! D384 D(56,54,78,77) -24.635 calculate D2E/DX2 analytically ! ! D385 D(150,54,78,75) -28.0352 calculate D2E/DX2 analytically ! ! D386 D(150,54,78,77) 173.6009 calculate D2E/DX2 analytically ! ! D387 D(56,54,150,34) 6.7278 calculate D2E/DX2 analytically ! ! D388 D(56,54,150,149) -125.7902 calculate D2E/DX2 analytically ! ! D389 D(56,54,150,151) 120.9424 calculate D2E/DX2 analytically ! ! D390 D(56,54,150,152) 167.0637 calculate D2E/DX2 analytically ! ! D391 D(78,54,150,34) 168.4302 calculate D2E/DX2 analytically ! ! D392 D(78,54,150,149) 35.9121 calculate D2E/DX2 analytically ! ! D393 D(78,54,150,151) -77.3553 calculate D2E/DX2 analytically ! ! D394 D(78,54,150,152) -31.234 calculate D2E/DX2 analytically ! ! D395 D(58,55,56,36) 19.9747 calculate D2E/DX2 analytically ! ! D396 D(58,55,56,54) -143.9152 calculate D2E/DX2 analytically ! ! D397 D(80,55,56,36) 179.4832 calculate D2E/DX2 analytically ! ! D398 D(80,55,56,54) 15.5933 calculate D2E/DX2 analytically ! ! D399 D(56,55,58,38) 0.0223 calculate D2E/DX2 analytically ! ! D400 D(56,55,58,57) 159.5989 calculate D2E/DX2 analytically ! ! D401 D(80,55,58,38) -159.7522 calculate D2E/DX2 analytically ! ! D402 D(80,55,58,57) -0.1757 calculate D2E/DX2 analytically ! ! D403 D(56,55,80,77) -19.7225 calculate D2E/DX2 analytically ! ! D404 D(56,55,80,79) 178.9408 calculate D2E/DX2 analytically ! ! D405 D(58,55,80,77) 140.0016 calculate D2E/DX2 analytically ! ! D406 D(58,55,80,79) -21.3351 calculate D2E/DX2 analytically ! ! D407 D(60,57,58,38) 19.9227 calculate D2E/DX2 analytically ! ! D408 D(60,57,58,55) -139.4869 calculate D2E/DX2 analytically ! ! D409 D(81,57,58,38) -179.0426 calculate D2E/DX2 analytically ! ! D410 D(81,57,58,55) 21.5479 calculate D2E/DX2 analytically ! ! D411 D(58,57,60,40) -0.4408 calculate D2E/DX2 analytically ! ! D412 D(58,57,60,59) 160.9269 calculate D2E/DX2 analytically ! ! D413 D(81,57,60,40) -161.7633 calculate D2E/DX2 analytically ! ! D414 D(81,57,60,59) -0.3956 calculate D2E/DX2 analytically ! ! D415 D(58,57,81,79) -21.3468 calculate D2E/DX2 analytically ! ! D416 D(58,57,81,101) 177.0934 calculate D2E/DX2 analytically ! ! D417 D(60,57,81,79) 139.7587 calculate D2E/DX2 analytically ! ! D418 D(60,57,81,101) -21.8011 calculate D2E/DX2 analytically ! ! D419 D(61,59,60,40) 22.3665 calculate D2E/DX2 analytically ! ! D420 D(61,59,60,57) -138.7997 calculate D2E/DX2 analytically ! ! D421 D(102,59,60,40) -176.5693 calculate D2E/DX2 analytically ! ! D422 D(102,59,60,57) 22.2645 calculate D2E/DX2 analytically ! ! D423 D(60,59,61,42) -0.2476 calculate D2E/DX2 analytically ! ! D424 D(60,59,61,103) 160.8088 calculate D2E/DX2 analytically ! ! D425 D(102,59,61,42) -161.4 calculate D2E/DX2 analytically ! ! D426 D(102,59,61,103) -0.3436 calculate D2E/DX2 analytically ! ! D427 D(60,59,102,101) -21.8005 calculate D2E/DX2 analytically ! ! D428 D(60,59,102,141) 178.2385 calculate D2E/DX2 analytically ! ! D429 D(61,59,102,101) 139.0029 calculate D2E/DX2 analytically ! ! D430 D(61,59,102,141) -20.9581 calculate D2E/DX2 analytically ! ! D431 D(42,61,103,104) 22.531 calculate D2E/DX2 analytically ! ! D432 D(42,61,103,143) -177.9087 calculate D2E/DX2 analytically ! ! D433 D(59,61,103,104) -138.2017 calculate D2E/DX2 analytically ! ! D434 D(59,61,103,143) 21.3586 calculate D2E/DX2 analytically ! ! D435 D(5,62,64,63) 0.2854 calculate D2E/DX2 analytically ! ! D436 D(5,62,64,109) -158.4953 calculate D2E/DX2 analytically ! ! D437 D(111,62,64,63) 158.9334 calculate D2E/DX2 analytically ! ! D438 D(111,62,64,109) 0.1527 calculate D2E/DX2 analytically ! ! D439 D(5,62,111,112) -168.4859 calculate D2E/DX2 analytically ! ! D440 D(5,62,111,127) 20.8505 calculate D2E/DX2 analytically ! ! D441 D(64,62,111,112) 32.5701 calculate D2E/DX2 analytically ! ! D442 D(64,62,111,127) -138.0935 calculate D2E/DX2 analytically ! ! D443 D(7,63,64,62) 21.8038 calculate D2E/DX2 analytically ! ! D444 D(7,63,64,109) -178.2371 calculate D2E/DX2 analytically ! ! D445 D(66,63,64,62) -138.9991 calculate D2E/DX2 analytically ! ! D446 D(66,63,64,109) 20.96 calculate D2E/DX2 analytically ! ! D447 D(7,63,66,44) -160.8088 calculate D2E/DX2 analytically ! ! D448 D(7,63,66,65) 0.2474 calculate D2E/DX2 analytically ! ! D449 D(64,63,66,44) 0.3431 calculate D2E/DX2 analytically ! ! D450 D(64,63,66,65) 161.3993 calculate D2E/DX2 analytically ! ! D451 D(62,64,109,110) -32.893 calculate D2E/DX2 analytically ! ! D452 D(62,64,109,113) 137.566 calculate D2E/DX2 analytically ! ! D453 D(63,64,109,110) 168.0434 calculate D2E/DX2 analytically ! ! D454 D(63,64,109,113) -21.4976 calculate D2E/DX2 analytically ! ! D455 D(9,65,66,44) -176.8785 calculate D2E/DX2 analytically ! ! D456 D(9,65,66,63) 22.1635 calculate D2E/DX2 analytically ! ! D457 D(68,65,66,44) 22.5048 calculate D2E/DX2 analytically ! ! D458 D(68,65,66,63) -138.4532 calculate D2E/DX2 analytically ! ! D459 D(9,65,68,45) -160.7874 calculate D2E/DX2 analytically ! ! D460 D(9,65,68,67) 0.2236 calculate D2E/DX2 analytically ! ! D461 D(66,65,68,45) 0.0537 calculate D2E/DX2 analytically ! ! D462 D(66,65,68,67) 161.0648 calculate D2E/DX2 analytically ! ! D463 D(11,67,68,45) -179.4533 calculate D2E/DX2 analytically ! ! D464 D(11,67,68,65) 19.8395 calculate D2E/DX2 analytically ! ! D465 D(70,67,68,45) 22.5832 calculate D2E/DX2 analytically ! ! D466 D(70,67,68,65) -138.124 calculate D2E/DX2 analytically ! ! D467 D(11,67,70,47) -158.5619 calculate D2E/DX2 analytically ! ! D468 D(11,67,70,69) 0.1799 calculate D2E/DX2 analytically ! ! D469 D(68,67,70,47) -0.3998 calculate D2E/DX2 analytically ! ! D470 D(68,67,70,69) 158.3421 calculate D2E/DX2 analytically ! ! D471 D(72,69,70,47) 20.2462 calculate D2E/DX2 analytically ! ! D472 D(72,69,70,67) -138.2444 calculate D2E/DX2 analytically ! ! D473 D(83,69,70,47) 178.5706 calculate D2E/DX2 analytically ! ! D474 D(83,69,70,67) 20.08 calculate D2E/DX2 analytically ! ! D475 D(70,69,72,49) -0.7398 calculate D2E/DX2 analytically ! ! D476 D(70,69,72,71) 158.9229 calculate D2E/DX2 analytically ! ! D477 D(83,69,72,49) -159.3277 calculate D2E/DX2 analytically ! ! D478 D(83,69,72,71) 0.335 calculate D2E/DX2 analytically ! ! D479 D(70,69,83,10) -20.0545 calculate D2E/DX2 analytically ! ! D480 D(70,69,83,82) 179.6402 calculate D2E/DX2 analytically ! ! D481 D(72,69,83,10) 138.2979 calculate D2E/DX2 analytically ! ! D482 D(72,69,83,82) -22.0074 calculate D2E/DX2 analytically ! ! D483 D(74,71,72,49) 20.7739 calculate D2E/DX2 analytically ! ! D484 D(74,71,72,69) -138.7472 calculate D2E/DX2 analytically ! ! D485 D(85,71,72,49) -179.1237 calculate D2E/DX2 analytically ! ! D486 D(85,71,72,69) 21.3551 calculate D2E/DX2 analytically ! ! D487 D(72,71,74,51) -1.5405 calculate D2E/DX2 analytically ! ! D488 D(72,71,74,73) 161.8636 calculate D2E/DX2 analytically ! ! D489 D(85,71,74,51) -161.8638 calculate D2E/DX2 analytically ! ! D490 D(85,71,74,73) 1.5403 calculate D2E/DX2 analytically ! ! D491 D(72,71,85,82) -21.3554 calculate D2E/DX2 analytically ! ! D492 D(72,71,85,84) 179.124 calculate D2E/DX2 analytically ! ! D493 D(74,71,85,82) 138.7469 calculate D2E/DX2 analytically ! ! D494 D(74,71,85,84) -20.7737 calculate D2E/DX2 analytically ! ! D495 D(76,73,74,51) 20.8643 calculate D2E/DX2 analytically ! ! D496 D(76,73,74,71) -142.3353 calculate D2E/DX2 analytically ! ! D497 D(87,73,74,51) -178.2554 calculate D2E/DX2 analytically ! ! D498 D(87,73,74,71) 18.545 calculate D2E/DX2 analytically ! ! D499 D(74,73,76,75) 161.6563 calculate D2E/DX2 analytically ! ! D500 D(74,73,76,149) -2.8853 calculate D2E/DX2 analytically ! ! D501 D(87,73,76,75) 0.649 calculate D2E/DX2 analytically ! ! D502 D(87,73,76,149) -163.8925 calculate D2E/DX2 analytically ! ! D503 D(74,73,87,84) -19.3729 calculate D2E/DX2 analytically ! ! D504 D(74,73,87,86) -179.3634 calculate D2E/DX2 analytically ! ! D505 D(76,73,87,84) 141.4131 calculate D2E/DX2 analytically ! ! D506 D(76,73,87,86) -18.5775 calculate D2E/DX2 analytically ! ! D507 D(78,75,76,73) -136.0642 calculate D2E/DX2 analytically ! ! D508 D(78,75,76,149) 27.9465 calculate D2E/DX2 analytically ! ! D509 D(89,75,76,73) 16.4304 calculate D2E/DX2 analytically ! ! D510 D(89,75,76,149) -179.5589 calculate D2E/DX2 analytically ! ! D511 D(76,75,78,54) -4.8178 calculate D2E/DX2 analytically ! ! D512 D(76,75,78,77) 153.7488 calculate D2E/DX2 analytically ! ! D513 D(89,75,78,54) -157.7433 calculate D2E/DX2 analytically ! ! D514 D(89,75,78,77) 0.8233 calculate D2E/DX2 analytically ! ! D515 D(76,75,89,86) -15.7959 calculate D2E/DX2 analytically ! ! D516 D(76,75,89,88) -177.078 calculate D2E/DX2 analytically ! ! D517 D(78,75,89,86) 136.5077 calculate D2E/DX2 analytically ! ! D518 D(78,75,89,88) -24.7744 calculate D2E/DX2 analytically ! ! D519 D(73,76,149,53) -15.3496 calculate D2E/DX2 analytically ! ! D520 D(73,76,149,150) 146.4321 calculate D2E/DX2 analytically ! ! D521 D(73,76,149,152) -156.7827 calculate D2E/DX2 analytically ! ! D522 D(75,76,149,53) -179.5454 calculate D2E/DX2 analytically ! ! D523 D(75,76,149,150) -17.7637 calculate D2E/DX2 analytically ! ! D524 D(75,76,149,152) 39.0215 calculate D2E/DX2 analytically ! ! D525 D(80,77,78,54) 20.4409 calculate D2E/DX2 analytically ! ! D526 D(80,77,78,75) -138.4003 calculate D2E/DX2 analytically ! ! D527 D(90,77,78,54) -177.7414 calculate D2E/DX2 analytically ! ! D528 D(90,77,78,75) 23.4174 calculate D2E/DX2 analytically ! ! D529 D(78,77,80,55) 1.6748 calculate D2E/DX2 analytically ! ! D530 D(78,77,80,79) 163.3431 calculate D2E/DX2 analytically ! ! D531 D(90,77,80,55) -160.4238 calculate D2E/DX2 analytically ! ! D532 D(90,77,80,79) 1.2444 calculate D2E/DX2 analytically ! ! D533 D(78,77,90,88) -23.7823 calculate D2E/DX2 analytically ! ! D534 D(78,77,90,99) 174.8297 calculate D2E/DX2 analytically ! ! D535 D(80,77,90,88) 138.1384 calculate D2E/DX2 analytically ! ! D536 D(80,77,90,99) -23.2496 calculate D2E/DX2 analytically ! ! D537 D(81,79,80,55) 21.4442 calculate D2E/DX2 analytically ! ! D538 D(81,79,80,77) -139.9304 calculate D2E/DX2 analytically ! ! D539 D(100,79,80,55) -177.1938 calculate D2E/DX2 analytically ! ! D540 D(100,79,80,77) 21.4316 calculate D2E/DX2 analytically ! ! D541 D(80,79,81,57) -0.0384 calculate D2E/DX2 analytically ! ! D542 D(80,79,81,101) 161.6061 calculate D2E/DX2 analytically ! ! D543 D(100,79,81,57) -161.4609 calculate D2E/DX2 analytically ! ! D544 D(100,79,81,101) 0.1835 calculate D2E/DX2 analytically ! ! D545 D(80,79,100,99) -22.09 calculate D2E/DX2 analytically ! ! D546 D(80,79,100,133) 177.9283 calculate D2E/DX2 analytically ! ! D547 D(81,79,100,99) 139.0191 calculate D2E/DX2 analytically ! ! D548 D(81,79,100,133) -20.9626 calculate D2E/DX2 analytically ! ! D549 D(57,81,101,102) 22.0585 calculate D2E/DX2 analytically ! ! D550 D(57,81,101,137) -178.0915 calculate D2E/DX2 analytically ! ! D551 D(79,81,101,102) -139.2589 calculate D2E/DX2 analytically ! ! D552 D(79,81,101,137) 20.5912 calculate D2E/DX2 analytically ! ! D553 D(85,82,83,10) -138.2981 calculate D2E/DX2 analytically ! ! D554 D(85,82,83,69) 22.0072 calculate D2E/DX2 analytically ! ! D555 D(92,82,83,10) 20.0541 calculate D2E/DX2 analytically ! ! D556 D(92,82,83,69) -179.6406 calculate D2E/DX2 analytically ! ! D557 D(83,82,85,71) -0.3345 calculate D2E/DX2 analytically ! ! D558 D(83,82,85,84) 159.3278 calculate D2E/DX2 analytically ! ! D559 D(92,82,85,71) -158.9222 calculate D2E/DX2 analytically ! ! D560 D(92,82,85,84) 0.7401 calculate D2E/DX2 analytically ! ! D561 D(83,82,92,25) -20.0803 calculate D2E/DX2 analytically ! ! D562 D(83,82,92,91) -178.5714 calculate D2E/DX2 analytically ! ! D563 D(85,82,92,25) 138.2439 calculate D2E/DX2 analytically ! ! D564 D(85,82,92,91) -20.2471 calculate D2E/DX2 analytically ! ! D565 D(87,84,85,71) 19.9202 calculate D2E/DX2 analytically ! ! D566 D(87,84,85,82) -139.5085 calculate D2E/DX2 analytically ! ! D567 D(94,84,85,71) 178.543 calculate D2E/DX2 analytically ! ! D568 D(94,84,85,82) 19.1143 calculate D2E/DX2 analytically ! ! D569 D(85,84,87,73) 0.1653 calculate D2E/DX2 analytically ! ! D570 D(85,84,87,86) 160.3147 calculate D2E/DX2 analytically ! ! D571 D(94,84,87,73) -158.742 calculate D2E/DX2 analytically ! ! D572 D(94,84,87,86) 1.4075 calculate D2E/DX2 analytically ! ! D573 D(85,84,94,91) -19.4897 calculate D2E/DX2 analytically ! ! D574 D(85,84,94,93) 179.084 calculate D2E/DX2 analytically ! ! D575 D(87,84,94,91) 139.2715 calculate D2E/DX2 analytically ! ! D576 D(87,84,94,93) -22.1549 calculate D2E/DX2 analytically ! ! D577 D(89,86,87,73) 19.2368 calculate D2E/DX2 analytically ! ! D578 D(89,86,87,84) -140.7015 calculate D2E/DX2 analytically ! ! D579 D(95,86,87,73) 179.9411 calculate D2E/DX2 analytically ! ! D580 D(95,86,87,84) 20.0027 calculate D2E/DX2 analytically ! ! D581 D(87,86,89,75) -1.9962 calculate D2E/DX2 analytically ! ! D582 D(87,86,89,88) 159.6804 calculate D2E/DX2 analytically ! ! D583 D(95,86,89,75) -162.9 calculate D2E/DX2 analytically ! ! D584 D(95,86,89,88) -1.2235 calculate D2E/DX2 analytically ! ! D585 D(87,86,95,93) -20.6908 calculate D2E/DX2 analytically ! ! D586 D(87,86,95,107) 177.5202 calculate D2E/DX2 analytically ! ! D587 D(89,86,95,93) 139.9695 calculate D2E/DX2 analytically ! ! D588 D(89,86,95,107) -21.8195 calculate D2E/DX2 analytically ! ! D589 D(90,88,89,75) 24.4479 calculate D2E/DX2 analytically ! ! D590 D(90,88,89,86) -137.2032 calculate D2E/DX2 analytically ! ! D591 D(108,88,89,75) -175.2791 calculate D2E/DX2 analytically ! ! D592 D(108,88,89,86) 23.0698 calculate D2E/DX2 analytically ! ! D593 D(89,88,90,77) -0.1622 calculate D2E/DX2 analytically ! ! D594 D(89,88,90,99) 161.243 calculate D2E/DX2 analytically ! ! D595 D(108,88,90,77) -160.6273 calculate D2E/DX2 analytically ! ! D596 D(108,88,90,99) 0.7779 calculate D2E/DX2 analytically ! ! D597 D(89,88,108,107) -21.8346 calculate D2E/DX2 analytically ! ! D598 D(89,88,108,145) 178.2233 calculate D2E/DX2 analytically ! ! D599 D(90,88,108,107) 138.1606 calculate D2E/DX2 analytically ! ! D600 D(90,88,108,145) -21.7816 calculate D2E/DX2 analytically ! ! D601 D(77,90,99,100) 22.3836 calculate D2E/DX2 analytically ! ! D602 D(77,90,99,129) -178.3585 calculate D2E/DX2 analytically ! ! D603 D(88,90,99,100) -138.6946 calculate D2E/DX2 analytically ! ! D604 D(88,90,99,129) 20.5633 calculate D2E/DX2 analytically ! ! D605 D(94,91,92,25) -138.6041 calculate D2E/DX2 analytically ! ! D606 D(94,91,92,82) 19.9464 calculate D2E/DX2 analytically ! ! D607 D(98,91,92,25) 21.9992 calculate D2E/DX2 analytically ! ! D608 D(98,91,92,82) -179.4503 calculate D2E/DX2 analytically ! ! D609 D(92,91,94,84) -0.0255 calculate D2E/DX2 analytically ! ! D610 D(92,91,94,93) 161.6221 calculate D2E/DX2 analytically ! ! D611 D(98,91,94,84) -160.9491 calculate D2E/DX2 analytically ! ! D612 D(98,91,94,93) 0.6985 calculate D2E/DX2 analytically ! ! D613 D(92,91,98,96) -22.1719 calculate D2E/DX2 analytically ! ! D614 D(92,91,98,105) 176.725 calculate D2E/DX2 analytically ! ! D615 D(94,91,98,96) 138.5434 calculate D2E/DX2 analytically ! ! D616 D(94,91,98,105) -22.5596 calculate D2E/DX2 analytically ! ! D617 D(95,93,94,84) 21.3833 calculate D2E/DX2 analytically ! ! D618 D(95,93,94,91) -140.0664 calculate D2E/DX2 analytically ! ! D619 D(106,93,94,84) -176.8701 calculate D2E/DX2 analytically ! ! D620 D(106,93,94,91) 21.6802 calculate D2E/DX2 analytically ! ! D621 D(94,93,95,86) 0.0719 calculate D2E/DX2 analytically ! ! D622 D(94,93,95,107) 161.9937 calculate D2E/DX2 analytically ! ! D623 D(106,93,95,86) -161.7258 calculate D2E/DX2 analytically ! ! D624 D(106,93,95,107) 0.196 calculate D2E/DX2 analytically ! ! D625 D(94,93,106,105) -22.1176 calculate D2E/DX2 analytically ! ! D626 D(94,93,106,131) 177.4947 calculate D2E/DX2 analytically ! ! D627 D(95,93,106,105) 139.4148 calculate D2E/DX2 analytically ! ! D628 D(95,93,106,131) -20.9729 calculate D2E/DX2 analytically ! ! D629 D(86,95,107,108) 22.8891 calculate D2E/DX2 analytically ! ! D630 D(86,95,107,147) -177.8739 calculate D2E/DX2 analytically ! ! D631 D(93,95,107,108) -138.7298 calculate D2E/DX2 analytically ! ! D632 D(93,95,107,147) 20.5072 calculate D2E/DX2 analytically ! ! D633 D(98,96,97,25) 22.341 calculate D2E/DX2 analytically ! ! D634 D(98,96,97,42) -138.452 calculate D2E/DX2 analytically ! ! D635 D(104,96,97,25) -176.7257 calculate D2E/DX2 analytically ! ! D636 D(104,96,97,42) 22.4814 calculate D2E/DX2 analytically ! ! D637 D(97,96,98,91) 0.0451 calculate D2E/DX2 analytically ! ! D638 D(97,96,98,105) 161.2295 calculate D2E/DX2 analytically ! ! D639 D(104,96,98,91) -160.9912 calculate D2E/DX2 analytically ! ! D640 D(104,96,98,105) 0.1932 calculate D2E/DX2 analytically ! ! D641 D(97,96,104,103) -22.2516 calculate D2E/DX2 analytically ! ! D642 D(97,96,104,139) 178.0203 calculate D2E/DX2 analytically ! ! D643 D(98,96,104,103) 138.4514 calculate D2E/DX2 analytically ! ! D644 D(98,96,104,139) -21.2766 calculate D2E/DX2 analytically ! ! D645 D(91,98,105,106) 21.913 calculate D2E/DX2 analytically ! ! D646 D(91,98,105,135) -178.2362 calculate D2E/DX2 analytically ! ! D647 D(96,98,105,106) -138.9293 calculate D2E/DX2 analytically ! ! D648 D(96,98,105,135) 20.9215 calculate D2E/DX2 analytically ! ! D649 D(90,99,100,79) 0.2229 calculate D2E/DX2 analytically ! ! D650 D(90,99,100,133) 159.0253 calculate D2E/DX2 analytically ! ! D651 D(129,99,100,79) -157.8263 calculate D2E/DX2 analytically ! ! D652 D(129,99,100,133) 0.976 calculate D2E/DX2 analytically ! ! D653 D(90,99,129,130) 168.3464 calculate D2E/DX2 analytically ! ! D654 D(90,99,129,145) -21.0939 calculate D2E/DX2 analytically ! ! D655 D(100,99,129,130) -33.3071 calculate D2E/DX2 analytically ! ! D656 D(100,99,129,145) 137.2526 calculate D2E/DX2 analytically ! ! D657 D(79,100,133,134) -168.3486 calculate D2E/DX2 analytically ! ! D658 D(79,100,133,137) 21.2146 calculate D2E/DX2 analytically ! ! D659 D(99,100,133,134) 32.5496 calculate D2E/DX2 analytically ! ! D660 D(99,100,133,137) -137.8872 calculate D2E/DX2 analytically ! ! D661 D(81,101,102,59) -0.288 calculate D2E/DX2 analytically ! ! D662 D(81,101,102,141) 158.4949 calculate D2E/DX2 analytically ! ! D663 D(137,101,102,59) -158.9369 calculate D2E/DX2 analytically ! ! D664 D(137,101,102,141) -0.154 calculate D2E/DX2 analytically ! ! D665 D(81,101,137,133) -20.853 calculate D2E/DX2 analytically ! ! D666 D(81,101,137,138) 168.4811 calculate D2E/DX2 analytically ! ! D667 D(102,101,137,133) 138.092 calculate D2E/DX2 analytically ! ! D668 D(102,101,137,138) -32.5739 calculate D2E/DX2 analytically ! ! D669 D(59,102,141,142) -168.0452 calculate D2E/DX2 analytically ! ! D670 D(59,102,141,143) 21.4959 calculate D2E/DX2 analytically ! ! D671 D(101,102,141,142) 32.8892 calculate D2E/DX2 analytically ! ! D672 D(101,102,141,143) -137.5698 calculate D2E/DX2 analytically ! ! D673 D(61,103,104,96) -0.2018 calculate D2E/DX2 analytically ! ! D674 D(61,103,104,139) 158.3493 calculate D2E/DX2 analytically ! ! D675 D(143,103,104,96) -158.5656 calculate D2E/DX2 analytically ! ! D676 D(143,103,104,139) -0.0145 calculate D2E/DX2 analytically ! ! D677 D(61,103,143,141) -21.3548 calculate D2E/DX2 analytically ! ! D678 D(61,103,143,144) 167.9766 calculate D2E/DX2 analytically ! ! D679 D(104,103,143,141) 137.2895 calculate D2E/DX2 analytically ! ! D680 D(104,103,143,144) -33.379 calculate D2E/DX2 analytically ! ! D681 D(96,104,139,135) 21.5027 calculate D2E/DX2 analytically ! ! D682 D(96,104,139,140) -168.0289 calculate D2E/DX2 analytically ! ! D683 D(103,104,139,135) -137.3245 calculate D2E/DX2 analytically ! ! D684 D(103,104,139,140) 33.1439 calculate D2E/DX2 analytically ! ! D685 D(98,105,106,93) 0.4094 calculate D2E/DX2 analytically ! ! D686 D(98,105,106,131) 159.6232 calculate D2E/DX2 analytically ! ! D687 D(135,105,106,93) -158.2735 calculate D2E/DX2 analytically ! ! D688 D(135,105,106,131) 0.9403 calculate D2E/DX2 analytically ! ! D689 D(98,105,135,136) 168.165 calculate D2E/DX2 analytically ! ! D690 D(98,105,135,139) -21.23 calculate D2E/DX2 analytically ! ! D691 D(106,105,135,136) -32.8412 calculate D2E/DX2 analytically ! ! D692 D(106,105,135,139) 137.7639 calculate D2E/DX2 analytically ! ! D693 D(93,106,131,132) -168.202 calculate D2E/DX2 analytically ! ! D694 D(93,106,131,147) 21.2999 calculate D2E/DX2 analytically ! ! D695 D(105,106,131,132) 32.3288 calculate D2E/DX2 analytically ! ! D696 D(105,106,131,147) -138.1694 calculate D2E/DX2 analytically ! ! D697 D(95,107,108,88) -1.18 calculate D2E/DX2 analytically ! ! D698 D(95,107,108,145) 157.5879 calculate D2E/DX2 analytically ! ! D699 D(147,107,108,88) -159.2284 calculate D2E/DX2 analytically ! ! D700 D(147,107,108,145) -0.4605 calculate D2E/DX2 analytically ! ! D701 D(95,107,147,131) -20.7169 calculate D2E/DX2 analytically ! ! D702 D(95,107,147,148) 168.4067 calculate D2E/DX2 analytically ! ! D703 D(108,107,147,131) 137.5059 calculate D2E/DX2 analytically ! ! D704 D(108,107,147,148) -33.3706 calculate D2E/DX2 analytically ! ! D705 D(88,108,145,129) 21.7687 calculate D2E/DX2 analytically ! ! D706 D(88,108,145,146) -167.9968 calculate D2E/DX2 analytically ! ! D707 D(107,108,145,129) -137.3363 calculate D2E/DX2 analytically ! ! D708 D(107,108,145,146) 32.8981 calculate D2E/DX2 analytically ! ! D709 D(64,109,113,44) 0.2115 calculate D2E/DX2 analytically ! ! D710 D(64,109,113,114) -170.5622 calculate D2E/DX2 analytically ! ! D711 D(110,109,113,44) 170.7843 calculate D2E/DX2 analytically ! ! D712 D(110,109,113,114) 0.0106 calculate D2E/DX2 analytically ! ! D713 D(62,111,127,3) 0.1742 calculate D2E/DX2 analytically ! ! D714 D(62,111,127,128) 170.7232 calculate D2E/DX2 analytically ! ! D715 D(112,111,127,3) -170.5987 calculate D2E/DX2 analytically ! ! D716 D(112,111,127,128) -0.0497 calculate D2E/DX2 analytically ! ! D717 D(46,115,117,27) 0.1051 calculate D2E/DX2 analytically ! ! D718 D(46,115,117,118) -170.6075 calculate D2E/DX2 analytically ! ! D719 D(116,115,117,27) 170.6832 calculate D2E/DX2 analytically ! ! D720 D(116,115,117,118) -0.0294 calculate D2E/DX2 analytically ! ! D721 D(29,119,121,12) 0.3624 calculate D2E/DX2 analytically ! ! D722 D(29,119,121,122) -170.6201 calculate D2E/DX2 analytically ! ! D723 D(120,119,121,12) 170.9732 calculate D2E/DX2 analytically ! ! D724 D(120,119,121,122) -0.0092 calculate D2E/DX2 analytically ! ! D725 D(14,123,125,1) 0.1688 calculate D2E/DX2 analytically ! ! D726 D(14,123,125,126) -170.5051 calculate D2E/DX2 analytically ! ! D727 D(124,123,125,1) 170.5167 calculate D2E/DX2 analytically ! ! D728 D(124,123,125,126) -0.1572 calculate D2E/DX2 analytically ! ! D729 D(99,129,145,108) -0.1687 calculate D2E/DX2 analytically ! ! D730 D(99,129,145,146) -170.5173 calculate D2E/DX2 analytically ! ! D731 D(130,129,145,108) 170.5056 calculate D2E/DX2 analytically ! ! D732 D(130,129,145,146) 0.1569 calculate D2E/DX2 analytically ! ! D733 D(106,131,147,107) -0.3637 calculate D2E/DX2 analytically ! ! D734 D(106,131,147,148) 170.62 calculate D2E/DX2 analytically ! ! D735 D(132,131,147,107) -170.9745 calculate D2E/DX2 analytically ! ! D736 D(132,131,147,148) 0.0092 calculate D2E/DX2 analytically ! ! D737 D(100,133,137,101) -0.1748 calculate D2E/DX2 analytically ! ! D738 D(100,133,137,138) 170.6003 calculate D2E/DX2 analytically ! ! D739 D(134,133,137,101) -170.725 calculate D2E/DX2 analytically ! ! D740 D(134,133,137,138) 0.0501 calculate D2E/DX2 analytically ! ! D741 D(105,135,139,104) -0.1046 calculate D2E/DX2 analytically ! ! D742 D(105,135,139,140) -170.684 calculate D2E/DX2 analytically ! ! D743 D(136,135,139,104) 170.6089 calculate D2E/DX2 analytically ! ! D744 D(136,135,139,140) 0.0294 calculate D2E/DX2 analytically ! ! D745 D(102,141,143,103) -0.2116 calculate D2E/DX2 analytically ! ! D746 D(102,141,143,144) 170.5621 calculate D2E/DX2 analytically ! ! D747 D(142,141,143,103) -170.7842 calculate D2E/DX2 analytically ! ! D748 D(142,141,143,144) -0.0106 calculate D2E/DX2 analytically ! ! D749 D(53,149,150,34) 13.5028 calculate D2E/DX2 analytically ! ! D750 D(53,149,150,54) 149.1007 calculate D2E/DX2 analytically ! ! D751 D(53,149,150,151) -98.6857 calculate D2E/DX2 analytically ! ! D752 D(76,149,150,34) -149.0905 calculate D2E/DX2 analytically ! ! D753 D(76,149,150,54) -13.4926 calculate D2E/DX2 analytically ! ! D754 D(76,149,150,151) 98.721 calculate D2E/DX2 analytically ! ! D755 D(53,149,152,151) 107.5341 calculate D2E/DX2 analytically ! ! D756 D(76,149,152,151) -107.5898 calculate D2E/DX2 analytically ! ! D757 D(151,150,152,149) -179.9809 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C130H22 Framework group C1[X(C130H22)] Deg. of freedom 450 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 -6.176604 3.267334 1.175616 2 6 0 -4.943193 1.910795 2.819596 3 6 0 -6.167957 2.489940 2.406189 4 6 0 -3.692046 -0.131454 3.388163 5 6 0 -4.937547 0.578845 3.356461 6 6 0 -2.458812 -2.134177 2.704929 7 6 0 -3.692465 -1.509495 3.061967 8 6 0 -1.237500 -3.352712 0.956995 9 6 0 -2.460505 -3.073467 1.618230 10 6 0 -0.000009 -3.274037 -1.170535 11 6 0 -1.237964 -3.458166 -0.474515 12 6 0 -6.168870 2.123617 -2.753275 13 6 0 -4.955932 3.307872 -0.966134 14 6 0 -6.175574 3.064281 -1.643869 15 6 0 -3.711447 3.223851 1.156311 16 6 0 -4.958446 3.402154 0.467601 17 6 0 -2.462481 1.917778 2.800657 18 6 0 -3.700927 2.454184 2.344634 19 6 0 -1.234180 -0.120671 3.391681 20 6 0 -2.458060 0.588295 3.339380 21 6 0 0.000004 -2.133220 2.689367 22 6 0 -1.234637 -1.517805 3.068585 23 6 0 1.237498 -3.352699 0.956985 24 6 0 0.000003 -3.065021 1.617488 25 6 0 2.462742 -3.280983 -1.167745 26 6 0 1.237950 -3.458164 -0.474525 27 6 0 -6.163458 -1.974637 -2.869907 28 6 0 -4.939010 0.091618 -3.405943 29 6 0 -6.162322 -0.625966 -3.412017 30 6 0 -3.700620 2.097654 -2.680483 31 6 0 -4.941173 1.489762 -3.068898 32 6 0 -2.479095 3.377852 -0.970114 33 6 0 -3.703361 3.037255 -1.616489 34 6 0 -1.273250 3.329049 1.193744 35 6 0 -2.481023 3.465993 0.477592 36 6 0 -0.000006 1.925804 2.795871 37 6 0 -1.240823 2.483736 2.336494 38 6 0 1.234170 -0.120651 3.391671 39 6 0 -0.000003 0.604259 3.309730 40 6 0 2.458815 -2.134137 2.704893 41 6 0 1.234638 -1.517791 3.068576 42 6 0 3.696798 -3.326785 0.947791 43 6 0 2.460508 -3.073429 1.618207 44 6 0 -6.163536 -3.377516 0.972777 45 6 0 -4.942716 -3.263854 -1.159765 46 6 0 -6.165368 -3.479945 -0.476936 47 6 0 -3.696920 -1.940877 -2.821432 48 6 0 -4.942046 -2.496326 -2.375796 49 6 0 -2.461268 0.092917 -3.398945 50 6 0 -3.696302 -0.621908 -3.337758 51 6 0 -1.241363 2.088654 -2.658277 52 6 0 -2.465024 1.484304 -3.045849 53 6 0 -1.246722 3.048066 -1.596234 54 6 0 1.273229 3.329212 1.193823 55 6 0 2.462446 1.917839 2.800703 56 6 0 1.240790 2.483839 2.336598 57 6 0 3.692038 -0.131404 3.388139 58 6 0 2.458039 0.588340 3.339354 59 6 0 4.937816 -2.128309 2.706669 60 6 0 3.692470 -1.509436 3.061923 61 6 0 4.939764 -3.063327 1.614467 62 6 0 -6.159102 -0.132601 3.467173 63 6 0 -4.937811 -2.128381 2.706719 64 6 0 -6.159424 -1.545136 3.124774 65 6 0 -3.696793 -3.326826 0.947821 66 6 0 -4.939759 -3.063392 1.614512 67 6 0 -2.462761 -3.280988 -1.167724 68 6 0 -3.698062 -3.429542 -0.464655 69 6 0 -1.237503 -1.960579 -2.835276 70 6 0 -2.462879 -2.509950 -2.379481 71 6 0 -0.000010 0.096044 -3.380211 72 6 0 -1.237437 -0.621681 -3.350539 73 6 0 1.241366 2.088622 -2.658300 74 6 0 -0.000004 1.467075 -3.012460 75 6 0 2.479130 3.377632 -0.970019 76 6 0 1.246724 3.047945 -1.596175 77 6 0 3.711471 3.223885 1.156372 78 6 0 2.481036 3.465946 0.477614 79 6 0 4.943177 1.910877 2.819689 80 6 0 3.700927 2.454260 2.344710 81 6 0 4.937532 0.578899 3.356501 82 6 0 1.237471 -1.960588 -2.835291 83 6 0 -0.000014 -2.510132 -2.369193 84 6 0 2.461254 0.092896 -3.398982 85 6 0 1.237408 -0.621690 -3.350560 86 6 0 3.700652 2.097584 -2.680467 87 6 0 2.465026 1.484265 -3.045865 88 6 0 4.955963 3.307755 -0.966077 89 6 0 3.703407 3.037112 -1.616422 90 6 0 4.958463 3.402135 0.467651 91 6 0 3.696898 -1.940909 -2.821483 92 6 0 2.462850 -2.509963 -2.379504 93 6 0 4.939006 0.091564 -3.406006 94 6 0 3.696288 -0.621947 -3.337817 95 6 0 4.941190 1.489698 -3.068898 96 6 0 4.942698 -3.263867 -1.159806 97 6 0 3.698053 -3.429531 -0.464681 98 6 0 4.942019 -2.496373 -2.375861 99 6 0 6.176620 3.267338 1.175683 100 6 0 6.167951 2.490014 2.406275 101 6 0 6.159087 -0.132545 3.467190 102 6 0 6.159428 -1.545050 3.124719 103 6 0 6.163541 -3.377442 0.972722 104 6 0 6.165357 -3.479933 -0.476978 105 6 0 6.163432 -1.974701 -2.869991 106 6 0 6.162307 -0.626035 -3.412085 107 6 0 6.168901 2.123512 -2.753212 108 6 0 6.175612 3.064138 -1.643800 109 6 0 -7.355803 -2.240163 2.765593 110 1 0 -8.303251 -1.958263 3.214395 111 6 0 -7.354140 0.649051 3.469455 112 1 0 -8.301132 0.190347 3.737136 113 6 0 -7.357832 -3.129258 1.717915 114 1 0 -8.306833 -3.524391 1.368655 115 6 0 -7.361727 -3.338346 -1.246547 116 1 0 -8.310732 -3.676196 -0.841856 117 6 0 -7.360439 -2.605623 -2.409064 118 1 0 -8.308768 -2.386024 -2.889770 119 6 0 -7.357360 0.146883 -3.537254 120 1 0 -8.303842 -0.344419 -3.740080 121 6 0 -7.359344 1.483092 -3.212806 122 1 0 -8.308704 2.008333 -3.169082 123 6 0 -7.373767 3.397510 -0.939480 124 1 0 -8.323144 3.420644 -1.465509 125 6 0 -7.374715 3.494554 0.431766 126 1 0 -8.324390 3.594073 0.948414 127 6 0 -7.358923 1.924500 2.955602 128 1 0 -8.309064 2.434797 2.831957 129 6 0 7.374748 3.494508 0.431822 130 1 0 8.324417 3.594051 0.948476 131 6 0 7.357369 0.146805 -3.537291 132 1 0 8.303838 -0.344507 -3.740155 133 6 0 7.358918 1.924583 2.955736 134 1 0 8.309048 2.434918 2.832168 135 6 0 7.360416 -2.605706 -2.409157 136 1 0 8.308736 -2.386158 -2.889904 137 6 0 7.354129 0.649127 3.469547 138 1 0 8.301108 0.190433 3.737291 139 6 0 7.361711 -3.338386 -1.246618 140 1 0 8.310712 -3.676263 -0.841941 141 6 0 7.355821 -2.240046 2.765507 142 1 0 8.303272 -1.958115 3.214283 143 6 0 7.357850 -3.129141 1.717835 144 1 0 8.306854 -3.524246 1.368550 145 6 0 7.373811 3.397392 -0.939412 146 1 0 8.323191 3.420500 -1.465437 147 6 0 7.359378 1.482985 -3.212767 148 1 0 8.308744 2.008214 -3.169019 149 6 0 0.000045 3.377616 -0.990509 150 6 0 0.000044 3.716474 0.539607 151 1 0 -0.000299 5.133206 0.613342 152 1 0 0.000039 4.681729 -0.339110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265701 0.0115264 0.0114397 Standard basis: 6-31G(d) (6D, 7F) There are 1994 symmetry adapted cartesian basis functions of A symmetry. There are 1994 symmetry adapted basis functions of A symmetry. 1994 basis functions, 3728 primitive gaussians, 1994 cartesian basis functions 401 alpha electrons 401 beta electrons nuclear repulsion energy 28153.1324880091 Hartrees. NAtoms= 152 NActive= 152 NUniq= 152 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1994 RedAO= T EigKep= 7.49D-05 NBF= 1994 NBsUse= 1994 1.00D-06 EigRej= -1.00D+00 NBFU= 1994 Initial guess from the checkpoint file: "/scratch/tc1309/project/cnt_ts_a_opt_freq_b3lyp631gd_v1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -4967.22589319 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1994 NBasis= 1994 NAE= 401 NBE= 401 NFC= 0 NFV= 0 NROrb= 1994 NOA= 401 NOB= 401 NVA= 1593 NVB= 1593 **** Warning!!: The smallest alpha delta epsilon is 0.50932115D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 153 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 459 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 459 vectors produced by pass 0 Test12= 6.39D-13 1.00D-09 XBig12= 2.03D+04 8.85D+01. AX will form 96 AO Fock derivatives at one time. 456 vectors produced by pass 1 Test12= 6.39D-13 1.00D-09 XBig12= 2.31D+03 3.97D+00. 456 vectors produced by pass 2 Test12= 6.39D-13 1.00D-09 XBig12= 9.22D+01 1.28D+00. 456 vectors produced by pass 3 Test12= 6.39D-13 1.00D-09 XBig12= 9.78D-01 9.27D-02. 456 vectors produced by pass 4 Test12= 6.39D-13 1.00D-09 XBig12= 2.65D-03 3.80D-03. 446 vectors produced by pass 5 Test12= 6.39D-13 1.00D-09 XBig12= 4.76D-06 1.63D-04. 226 vectors produced by pass 6 Test12= 6.39D-13 1.00D-09 XBig12= 8.92D-09 5.79D-06. 138 vectors produced by pass 7 Test12= 6.39D-13 1.00D-09 XBig12= 1.69D-11 1.94D-07. 121 vectors produced by pass 8 Test12= 6.39D-13 1.00D-09 XBig12= 7.25D-14 1.13D-08. 96 vectors produced by pass 9 Test12= 6.39D-13 1.00D-09 XBig12= 4.01D-14 5.30D-09. 74 vectors produced by pass 10 Test12= 6.39D-13 1.00D-09 XBig12= 4.03D-14 7.30D-09. 42 vectors produced by pass 11 Test12= 6.39D-13 1.00D-09 XBig12= 2.17D-14 3.40D-09. 35 vectors produced by pass 12 Test12= 6.39D-13 1.00D-09 XBig12= 1.76D-14 3.44D-09. 31 vectors produced by pass 13 Test12= 6.39D-13 1.00D-09 XBig12= 2.10D-14 2.88D-09. 26 vectors produced by pass 14 Test12= 6.39D-13 1.00D-09 XBig12= 1.28D-14 2.63D-09. 26 vectors produced by pass 15 Test12= 6.39D-13 1.00D-09 XBig12= 2.72D-14 2.88D-09. 26 vectors produced by pass 16 Test12= 6.39D-13 1.00D-09 XBig12= 2.16D-14 2.40D-09. 25 vectors produced by pass 17 Test12= 6.39D-13 1.00D-09 XBig12= 2.10D-14 2.76D-09. 25 vectors produced by pass 18 Test12= 6.39D-13 1.00D-09 XBig12= 1.68D-14 2.54D-09. 25 vectors produced by pass 19 Test12= 6.39D-13 1.00D-09 XBig12= 2.32D-14 3.07D-09. 25 vectors produced by pass 20 Test12= 6.39D-13 1.00D-09 XBig12= 2.42D-14 2.89D-09. 22 vectors produced by pass 21 Test12= 6.39D-13 1.00D-09 XBig12= 8.99D-15 2.65D-09. 21 vectors produced by pass 22 Test12= 6.39D-13 1.00D-09 XBig12= 1.67D-14 2.94D-09. 20 vectors produced by pass 23 Test12= 6.39D-13 1.00D-09 XBig12= 1.01D-14 2.13D-09. 20 vectors produced by pass 24 Test12= 6.39D-13 1.00D-09 XBig12= 1.44D-14 2.39D-09. 20 vectors produced by pass 25 Test12= 6.39D-13 1.00D-09 XBig12= 9.47D-15 1.87D-09. 20 vectors produced by pass 26 Test12= 6.39D-13 1.00D-09 XBig12= 9.56D-15 1.85D-09. 20 vectors produced by pass 27 Test12= 6.39D-13 1.00D-09 XBig12= 1.78D-14 2.88D-09. 20 vectors produced by pass 28 Test12= 6.39D-13 1.00D-09 XBig12= 1.34D-14 2.42D-09. 20 vectors produced by pass 29 Test12= 6.39D-13 1.00D-09 XBig12= 1.20D-14 2.26D-09. 20 vectors produced by pass 30 Test12= 6.39D-13 1.00D-09 XBig12= 1.60D-14 2.66D-09. 19 vectors produced by pass 31 Test12= 6.39D-13 1.00D-09 XBig12= 1.23D-14 2.27D-09. 18 vectors produced by pass 32 Test12= 6.39D-13 1.00D-09 XBig12= 1.21D-14 2.16D-09. 18 vectors produced by pass 33 Test12= 6.39D-13 1.00D-09 XBig12= 1.55D-14 3.63D-09. 18 vectors produced by pass 34 Test12= 6.39D-13 1.00D-09 XBig12= 2.21D-14 3.69D-09. 18 vectors produced by pass 35 Test12= 6.39D-13 1.00D-09 XBig12= 1.25D-14 2.76D-09. 18 vectors produced by pass 36 Test12= 6.39D-13 1.00D-09 XBig12= 1.36D-14 2.19D-09. 18 vectors produced by pass 37 Test12= 6.39D-13 1.00D-09 XBig12= 2.18D-14 3.21D-09. 18 vectors produced by pass 38 Test12= 6.39D-13 1.00D-09 XBig12= 1.37D-14 2.52D-09. 17 vectors produced by pass 39 Test12= 6.39D-13 1.00D-09 XBig12= 1.26D-14 2.13D-09. 17 vectors produced by pass 40 Test12= 6.39D-13 1.00D-09 XBig12= 1.53D-14 2.11D-09. 16 vectors produced by pass 41 Test12= 6.39D-13 1.00D-09 XBig12= 9.83D-15 2.12D-09. 15 vectors produced by pass 42 Test12= 6.39D-13 1.00D-09 XBig12= 1.35D-14 2.33D-09. 15 vectors produced by pass 43 Test12= 6.39D-13 1.00D-09 XBig12= 1.82D-14 2.32D-09. 15 vectors produced by pass 44 Test12= 6.39D-13 1.00D-09 XBig12= 1.63D-14 2.53D-09. 15 vectors produced by pass 45 Test12= 6.39D-13 1.00D-09 XBig12= 1.57D-14 2.24D-09. 14 vectors produced by pass 46 Test12= 6.39D-13 1.00D-09 XBig12= 1.04D-14 2.23D-09. 14 vectors produced by pass 47 Test12= 6.39D-13 1.00D-09 XBig12= 1.26D-14 2.63D-09. 14 vectors produced by pass 48 Test12= 6.39D-13 1.00D-09 XBig12= 1.10D-14 2.07D-09. 14 vectors produced by pass 49 Test12= 6.39D-13 1.00D-09 XBig12= 1.52D-14 2.40D-09. 14 vectors produced by pass 50 Test12= 6.39D-13 1.00D-09 XBig12= 1.44D-14 2.12D-09. 14 vectors produced by pass 51 Test12= 6.39D-13 1.00D-09 XBig12= 1.13D-14 2.22D-09. 14 vectors produced by pass 52 Test12= 6.39D-13 1.00D-09 XBig12= 1.26D-14 2.33D-09. 14 vectors produced by pass 53 Test12= 6.39D-13 1.00D-09 XBig12= 8.94D-15 2.00D-09. 13 vectors produced by pass 54 Test12= 6.39D-13 1.00D-09 XBig12= 1.08D-14 2.04D-09. 12 vectors produced by pass 55 Test12= 6.39D-13 1.00D-09 XBig12= 7.78D-15 1.78D-09. 12 vectors produced by pass 56 Test12= 6.39D-13 1.00D-09 XBig12= 1.16D-14 2.35D-09. 12 vectors produced by pass 57 Test12= 6.39D-13 1.00D-09 XBig12= 1.50D-14 2.21D-09. 11 vectors produced by pass 58 Test12= 6.39D-13 1.00D-09 XBig12= 1.08D-14 2.11D-09. 11 vectors produced by pass 59 Test12= 6.39D-13 1.00D-09 XBig12= 1.17D-14 2.39D-09. 11 vectors produced by pass 60 Test12= 6.39D-13 1.00D-09 XBig12= 1.65D-14 2.33D-09. 11 vectors produced by pass 61 Test12= 6.39D-13 1.00D-09 XBig12= 1.20D-14 2.08D-09. 9 vectors produced by pass 62 Test12= 6.39D-13 1.00D-09 XBig12= 1.18D-14 1.95D-09. 9 vectors produced by pass 63 Test12= 6.39D-13 1.00D-09 XBig12= 1.50D-14 2.10D-09. 6 vectors produced by pass 64 Test12= 6.39D-13 1.00D-09 XBig12= 6.13D-15 1.45D-09. 6 vectors produced by pass 65 Test12= 6.39D-13 1.00D-09 XBig12= 8.27D-15 2.02D-09. 6 vectors produced by pass 66 Test12= 6.39D-13 1.00D-09 XBig12= 7.25D-15 1.57D-09. 6 vectors produced by pass 67 Test12= 6.39D-13 1.00D-09 XBig12= 1.26D-14 2.22D-09. 6 vectors produced by pass 68 Test12= 6.39D-13 1.00D-09 XBig12= 7.22D-15 1.81D-09. 6 vectors produced by pass 69 Test12= 6.39D-13 1.00D-09 XBig12= 7.21D-15 1.66D-09. 6 vectors produced by pass 70 Test12= 6.39D-13 1.00D-09 XBig12= 1.43D-14 2.25D-09. 6 vectors produced by pass 71 Test12= 6.39D-13 1.00D-09 XBig12= 1.24D-14 2.50D-09. 6 vectors produced by pass 72 Test12= 6.39D-13 1.00D-09 XBig12= 1.20D-14 1.68D-09. 6 vectors produced by pass 73 Test12= 6.39D-13 1.00D-09 XBig12= 1.26D-14 2.02D-09. 6 vectors produced by pass 74 Test12= 6.39D-13 1.00D-09 XBig12= 1.47D-14 1.97D-09. 6 vectors produced by pass 75 Test12= 6.39D-13 1.00D-09 XBig12= 1.08D-14 2.06D-09. 6 vectors produced by pass 76 Test12= 6.39D-13 1.00D-09 XBig12= 1.15D-14 1.76D-09. 6 vectors produced by pass 77 Test12= 6.39D-13 1.00D-09 XBig12= 8.57D-15 1.76D-09. 6 vectors produced by pass 78 Test12= 6.39D-13 1.00D-09 XBig12= 1.06D-14 2.23D-09. 6 vectors produced by pass 79 Test12= 6.39D-13 1.00D-09 XBig12= 8.50D-15 2.17D-09. 6 vectors produced by pass 80 Test12= 6.39D-13 1.00D-09 XBig12= 8.23D-15 1.73D-09. 6 vectors produced by pass 81 Test12= 6.39D-13 1.00D-09 XBig12= 9.30D-15 1.86D-09. 6 vectors produced by pass 82 Test12= 6.39D-13 1.00D-09 XBig12= 9.12D-15 1.82D-09. 6 vectors produced by pass 83 Test12= 6.39D-13 1.00D-09 XBig12= 5.97D-15 1.64D-09. 6 vectors produced by pass 84 Test12= 6.39D-13 1.00D-09 XBig12= 8.69D-15 1.63D-09. 6 vectors produced by pass 85 Test12= 6.39D-13 1.00D-09 XBig12= 1.43D-14 2.03D-09. 6 vectors produced by pass 86 Test12= 6.39D-13 1.00D-09 XBig12= 1.08D-14 2.23D-09. 6 vectors produced by pass 87 Test12= 6.39D-13 1.00D-09 XBig12= 1.05D-14 2.20D-09. 6 vectors produced by pass 88 Test12= 6.39D-13 1.00D-09 XBig12= 1.27D-14 2.02D-09. 6 vectors produced by pass 89 Test12= 6.39D-13 1.00D-09 XBig12= 5.80D-15 1.50D-09. 6 vectors produced by pass 90 Test12= 6.39D-13 1.00D-09 XBig12= 9.17D-15 1.71D-09. 6 vectors produced by pass 91 Test12= 6.39D-13 1.00D-09 XBig12= 7.47D-15 1.79D-09. 6 vectors produced by pass 92 Test12= 6.39D-13 1.00D-09 XBig12= 8.16D-15 1.61D-09. 6 vectors produced by pass 93 Test12= 6.39D-13 1.00D-09 XBig12= 6.92D-15 1.76D-09. 6 vectors produced by pass 94 Test12= 6.39D-13 1.00D-09 XBig12= 1.13D-14 2.01D-09. 6 vectors produced by pass 95 Test12= 6.39D-13 1.00D-09 XBig12= 9.31D-15 1.91D-09. 6 vectors produced by pass 96 Test12= 6.39D-13 1.00D-09 XBig12= 9.69D-15 2.14D-09. 6 vectors produced by pass 97 Test12= 6.39D-13 1.00D-09 XBig12= 1.01D-14 1.79D-09. 6 vectors produced by pass 98 Test12= 6.39D-13 1.00D-09 XBig12= 9.16D-15 1.77D-09. 6 vectors produced by pass 99 Test12= 6.39D-13 1.00D-09 XBig12= 1.17D-14 2.15D-09. 6 vectors produced by pass100 Test12= 6.39D-13 1.00D-09 XBig12= 6.15D-15 1.47D-09. 6 vectors produced by pass101 Test12= 6.39D-13 1.00D-09 XBig12= 1.01D-14 1.98D-09. 6 vectors produced by pass102 Test12= 6.39D-13 1.00D-09 XBig12= 6.49D-15 1.59D-09. 6 vectors produced by pass103 Test12= 6.39D-13 1.00D-09 XBig12= 1.02D-14 1.75D-09. 6 vectors produced by pass104 Test12= 6.39D-13 1.00D-09 XBig12= 1.02D-14 1.66D-09. 6 vectors produced by pass105 Test12= 6.39D-13 1.00D-09 XBig12= 9.47D-15 1.98D-09. 6 vectors produced by pass106 Test12= 6.39D-13 1.00D-09 XBig12= 1.05D-14 1.93D-09. 6 vectors produced by pass107 Test12= 6.39D-13 1.00D-09 XBig12= 1.28D-14 1.93D-09. 6 vectors produced by pass108 Test12= 6.39D-13 1.00D-09 XBig12= 1.20D-14 1.89D-09. 6 vectors produced by pass109 Test12= 6.39D-13 1.00D-09 XBig12= 1.29D-14 1.93D-09. 6 vectors produced by pass110 Test12= 6.39D-13 1.00D-09 XBig12= 1.03D-14 1.83D-09. 6 vectors produced by pass111 Test12= 6.39D-13 1.00D-09 XBig12= 6.64D-15 1.68D-09. 6 vectors produced by pass112 Test12= 6.39D-13 1.00D-09 XBig12= 5.65D-15 1.68D-09. 6 vectors produced by pass113 Test12= 6.39D-13 1.00D-09 XBig12= 8.20D-15 1.51D-09. 6 vectors produced by pass114 Test12= 6.39D-13 1.00D-09 XBig12= 1.15D-14 1.82D-09. 6 vectors produced by pass115 Test12= 6.39D-13 1.00D-09 XBig12= 1.06D-14 1.82D-09. 6 vectors produced by pass116 Test12= 6.39D-13 1.00D-09 XBig12= 9.42D-15 1.98D-09. 6 vectors produced by pass117 Test12= 6.39D-13 1.00D-09 XBig12= 6.40D-15 1.60D-09. 6 vectors produced by pass118 Test12= 6.39D-13 1.00D-09 XBig12= 1.04D-14 1.80D-09. 6 vectors produced by pass119 Test12= 6.39D-13 1.00D-09 XBig12= 7.09D-15 1.44D-09. 6 vectors produced by pass120 Test12= 6.39D-13 1.00D-09 XBig12= 1.05D-14 1.79D-09. 6 vectors produced by pass121 Test12= 6.39D-13 1.00D-09 XBig12= 7.75D-15 2.11D-09. 6 vectors produced by pass122 Test12= 6.39D-13 1.00D-09 XBig12= 7.87D-15 1.80D-09. 6 vectors produced by pass123 Test12= 6.39D-13 1.00D-09 XBig12= 1.01D-14 2.22D-09. 5 vectors produced by pass124 Test12= 6.39D-13 1.00D-09 XBig12= 6.88D-15 1.40D-09. 5 vectors produced by pass125 Test12= 6.39D-13 1.00D-09 XBig12= 6.57D-15 1.76D-09. 5 vectors produced by pass126 Test12= 6.39D-13 1.00D-09 XBig12= 8.03D-15 1.65D-09. 5 vectors produced by pass127 Test12= 6.39D-13 1.00D-09 XBig12= 1.25D-14 3.04D-09. 5 vectors produced by pass128 Test12= 6.39D-13 1.00D-09 XBig12= 1.04D-14 2.13D-09. 5 vectors produced by pass129 Test12= 6.39D-13 1.00D-09 XBig12= 1.04D-14 1.88D-09. 4 vectors produced by pass130 Test12= 6.39D-13 1.00D-09 XBig12= 7.58D-15 1.43D-09. 4 vectors produced by pass131 Test12= 6.39D-13 1.00D-09 XBig12= 1.07D-14 1.81D-09. 4 vectors produced by pass132 Test12= 6.39D-13 1.00D-09 XBig12= 7.35D-15 1.84D-09. 4 vectors produced by pass133 Test12= 6.39D-13 1.00D-09 XBig12= 9.99D-15 1.90D-09. 4 vectors produced by pass134 Test12= 6.39D-13 1.00D-09 XBig12= 1.05D-14 1.72D-09. 4 vectors produced by pass135 Test12= 6.39D-13 1.00D-09 XBig12= 9.20D-15 1.64D-09. 4 vectors produced by pass136 Test12= 6.39D-13 1.00D-09 XBig12= 8.25D-15 1.86D-09. 4 vectors produced by pass137 Test12= 6.39D-13 1.00D-09 XBig12= 8.75D-15 1.93D-09. 4 vectors produced by pass138 Test12= 6.39D-13 1.00D-09 XBig12= 6.71D-15 1.30D-09. 4 vectors produced by pass139 Test12= 6.39D-13 1.00D-09 XBig12= 6.93D-15 1.40D-09. 4 vectors produced by pass140 Test12= 6.39D-13 1.00D-09 XBig12= 1.12D-14 1.76D-09. 4 vectors produced by pass141 Test12= 6.39D-13 1.00D-09 XBig12= 1.05D-14 1.78D-09. 4 vectors produced by pass142 Test12= 6.39D-13 1.00D-09 XBig12= 1.27D-14 2.32D-09. 4 vectors produced by pass143 Test12= 6.39D-13 1.00D-09 XBig12= 1.25D-14 1.82D-09. 4 vectors produced by pass144 Test12= 6.39D-13 1.00D-09 XBig12= 9.72D-15 1.66D-09. 3 vectors produced by pass145 Test12= 6.39D-13 1.00D-09 XBig12= 8.78D-15 1.50D-09. 3 vectors produced by pass146 Test12= 6.39D-13 1.00D-09 XBig12= 1.14D-14 1.72D-09. 3 vectors produced by pass147 Test12= 6.39D-13 1.00D-09 XBig12= 8.87D-15 1.56D-09. 3 vectors produced by pass148 Test12= 6.39D-13 1.00D-09 XBig12= 9.09D-15 1.49D-09. 3 vectors produced by pass149 Test12= 6.39D-13 1.00D-09 XBig12= 1.17D-14 2.02D-09. 3 vectors produced by pass150 Test12= 6.39D-13 1.00D-09 XBig12= 9.52D-15 1.75D-09. 3 vectors produced by pass151 Test12= 6.39D-13 1.00D-09 XBig12= 6.99D-15 1.46D-09. 3 vectors produced by pass152 Test12= 6.39D-13 1.00D-09 XBig12= 1.08D-14 2.32D-09. 3 vectors produced by pass153 Test12= 6.39D-13 1.00D-09 XBig12= 5.89D-15 1.87D-09. 3 vectors produced by pass154 Test12= 6.39D-13 1.00D-09 XBig12= 8.33D-15 1.85D-09. 3 vectors produced by pass155 Test12= 6.39D-13 1.00D-09 XBig12= 1.51D-14 2.00D-09. 3 vectors produced by pass156 Test12= 6.39D-13 1.00D-09 XBig12= 1.06D-14 2.08D-09. 3 vectors produced by pass157 Test12= 6.39D-13 1.00D-09 XBig12= 8.70D-15 1.64D-09. 3 vectors produced by pass158 Test12= 6.39D-13 1.00D-09 XBig12= 6.49D-15 1.40D-09. 3 vectors produced by pass159 Test12= 6.39D-13 1.00D-09 XBig12= 9.88D-15 1.62D-09. 3 vectors produced by pass160 Test12= 6.39D-13 1.00D-09 XBig12= 7.95D-15 2.04D-09. 3 vectors produced by pass161 Test12= 6.39D-13 1.00D-09 XBig12= 9.23D-15 1.78D-09. 3 vectors produced by pass162 Test12= 6.39D-13 1.00D-09 XBig12= 5.07D-15 1.37D-09. 3 vectors produced by pass163 Test12= 6.39D-13 1.00D-09 XBig12= 8.12D-15 1.66D-09. 3 vectors produced by pass164 Test12= 6.39D-13 1.00D-09 XBig12= 7.78D-15 1.57D-09. 3 vectors produced by pass165 Test12= 6.39D-13 1.00D-09 XBig12= 1.07D-14 1.70D-09. 3 vectors produced by pass166 Test12= 6.39D-13 1.00D-09 XBig12= 6.81D-15 1.47D-09. 3 vectors produced by pass167 Test12= 6.39D-13 1.00D-09 XBig12= 9.04D-15 1.75D-09. 3 vectors produced by pass168 Test12= 6.39D-13 1.00D-09 XBig12= 7.56D-15 1.74D-09. 3 vectors produced by pass169 Test12= 6.39D-13 1.00D-09 XBig12= 8.18D-15 1.50D-09. 3 vectors produced by pass170 Test12= 6.39D-13 1.00D-09 XBig12= 5.14D-15 1.36D-09. 3 vectors produced by pass171 Test12= 6.39D-13 1.00D-09 XBig12= 7.29D-15 1.52D-09. 2 vectors produced by pass172 Test12= 6.39D-13 1.00D-09 XBig12= 4.21D-15 1.43D-09. 1 vectors produced by pass173 Test12= 6.39D-13 1.00D-09 XBig12= 6.92D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.41D-13 Solved reduced A of dimension 4885 with 459 vectors. Isotropic polarizability for W= 0.000000 1630.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.30484 -10.22202 -10.22200 -10.21944 -10.21944 Alpha occ. eigenvalues -- -10.21793 -10.21792 -10.21698 -10.21697 -10.21618 Alpha occ. eigenvalues -- -10.21578 -10.21407 -10.21407 -10.21396 -10.21396 Alpha occ. eigenvalues -- -10.21341 -10.21337 -10.21325 -10.21318 -10.21300 Alpha occ. eigenvalues -- -10.21300 -10.21298 -10.21287 -10.21266 -10.21252 Alpha occ. eigenvalues -- -10.21251 -10.21251 -10.21250 -10.21244 -10.21243 Alpha occ. eigenvalues -- -10.21233 -10.21226 -10.21218 -10.21208 -10.21208 Alpha occ. eigenvalues -- -10.21207 -10.21201 -10.21199 -10.21199 -10.21198 Alpha occ. eigenvalues -- -10.21198 -10.21197 -10.21197 -10.21195 -10.21195 Alpha occ. eigenvalues -- -10.21190 -10.21186 -10.21185 -10.21179 -10.21156 Alpha occ. eigenvalues -- -10.21156 -10.21151 -10.21151 -10.21144 -10.21144 Alpha occ. eigenvalues -- -10.21142 -10.21142 -10.21140 -10.21140 -10.21138 Alpha occ. eigenvalues -- -10.21138 -10.21133 -10.21132 -10.21129 -10.21129 Alpha occ. eigenvalues -- -10.21117 -10.21114 -10.21103 -10.21101 -10.21101 Alpha occ. eigenvalues -- -10.21096 -10.21096 -10.21092 -10.21092 -10.21091 Alpha occ. eigenvalues -- -10.21087 -10.21085 -10.21079 -10.21079 -10.21069 Alpha occ. eigenvalues -- -10.21069 -10.21058 -10.21054 -10.21054 -10.21046 Alpha occ. eigenvalues -- -10.21046 -10.21042 -10.21042 -10.21036 -10.21033 Alpha occ. eigenvalues -- -10.21021 -10.21021 -10.21011 -10.21011 -10.20976 Alpha occ. eigenvalues -- -10.20976 -10.20939 -10.20939 -10.20932 -10.20932 Alpha occ. eigenvalues -- -10.20905 -10.20905 -10.20899 -10.20898 -10.20788 Alpha occ. eigenvalues -- -10.20788 -10.20671 -10.20671 -10.20643 -10.20642 Alpha occ. eigenvalues -- -10.20341 -10.20341 -10.20231 -10.20231 -10.20223 Alpha occ. eigenvalues -- -10.20223 -10.20219 -10.20219 -10.20156 -10.20156 Alpha occ. eigenvalues -- -10.20146 -10.20146 -10.20112 -10.20112 -10.20075 Alpha occ. eigenvalues -- -10.20075 -10.20040 -10.20040 -10.19871 -10.19871 Alpha occ. eigenvalues -- -0.94118 -0.93100 -0.92708 -0.92510 -0.91540 Alpha occ. eigenvalues -- -0.91427 -0.90887 -0.90174 -0.89779 -0.89625 Alpha occ. eigenvalues -- -0.89557 -0.88531 -0.88496 -0.88136 -0.87205 Alpha occ. eigenvalues -- -0.87110 -0.87056 -0.86714 -0.85459 -0.85018 Alpha occ. eigenvalues -- -0.84865 -0.84502 -0.84453 -0.84142 -0.83903 Alpha occ. eigenvalues -- -0.83613 -0.83581 -0.82333 -0.82199 -0.81427 Alpha occ. eigenvalues -- -0.81176 -0.80900 -0.80369 -0.80269 -0.79847 Alpha occ. eigenvalues -- -0.79740 -0.78982 -0.78697 -0.77493 -0.77484 Alpha occ. eigenvalues -- -0.77473 -0.77440 -0.77413 -0.76892 -0.76740 Alpha occ. eigenvalues -- -0.76617 -0.76542 -0.75563 -0.75489 -0.74537 Alpha occ. eigenvalues -- -0.74089 -0.74015 -0.73836 -0.73802 -0.73791 Alpha occ. eigenvalues -- -0.73141 -0.72708 -0.72269 -0.72218 -0.71963 Alpha occ. eigenvalues -- -0.71841 -0.71437 -0.70568 -0.69017 -0.68423 Alpha occ. eigenvalues -- -0.67977 -0.66773 -0.66651 -0.66626 -0.66558 Alpha occ. eigenvalues -- -0.66510 -0.66047 -0.65624 -0.65427 -0.65251 Alpha occ. eigenvalues -- -0.65201 -0.65174 -0.65138 -0.63090 -0.62574 Alpha occ. eigenvalues -- -0.62478 -0.62360 -0.62011 -0.61913 -0.61688 Alpha occ. eigenvalues -- -0.61657 -0.61631 -0.61285 -0.61140 -0.60252 Alpha occ. eigenvalues -- -0.60203 -0.60184 -0.59966 -0.58201 -0.57892 Alpha occ. eigenvalues -- -0.57875 -0.57704 -0.57586 -0.57518 -0.57426 Alpha occ. eigenvalues -- -0.56720 -0.56642 -0.55278 -0.53936 -0.53566 Alpha occ. eigenvalues -- -0.53471 -0.53366 -0.53340 -0.53309 -0.53294 Alpha occ. eigenvalues -- -0.53251 -0.53006 -0.52864 -0.52837 -0.52379 Alpha occ. eigenvalues -- -0.52053 -0.51896 -0.51455 -0.51451 -0.51246 Alpha occ. eigenvalues -- -0.50981 -0.50439 -0.49609 -0.49549 -0.49389 Alpha occ. eigenvalues -- -0.49332 -0.49305 -0.48773 -0.48692 -0.48417 Alpha occ. eigenvalues -- -0.48290 -0.46958 -0.46805 -0.46776 -0.46698 Alpha occ. eigenvalues -- -0.46532 -0.46490 -0.46407 -0.46361 -0.46074 Alpha occ. eigenvalues -- -0.45943 -0.45404 -0.45361 -0.45322 -0.45243 Alpha occ. eigenvalues -- -0.45195 -0.45168 -0.45039 -0.44622 -0.44617 Alpha occ. eigenvalues -- -0.44409 -0.44341 -0.44233 -0.44208 -0.44149 Alpha occ. eigenvalues -- -0.44087 -0.44043 -0.43949 -0.43918 -0.43726 Alpha occ. eigenvalues -- -0.43406 -0.43375 -0.43235 -0.43106 -0.42845 Alpha occ. eigenvalues -- -0.42837 -0.42389 -0.42288 -0.42235 -0.41964 Alpha occ. eigenvalues -- -0.41920 -0.41905 -0.41872 -0.41544 -0.41369 Alpha occ. eigenvalues -- -0.41282 -0.41005 -0.40993 -0.40949 -0.40895 Alpha occ. eigenvalues -- -0.40879 -0.40785 -0.40464 -0.40429 -0.40368 Alpha occ. eigenvalues -- -0.40338 -0.40328 -0.40092 -0.39881 -0.39836 Alpha occ. eigenvalues -- -0.39767 -0.38962 -0.38868 -0.38572 -0.37919 Alpha occ. eigenvalues -- -0.37882 -0.37643 -0.37133 -0.37099 -0.36863 Alpha occ. eigenvalues -- -0.36822 -0.36663 -0.35907 -0.35835 -0.35748 Alpha occ. eigenvalues -- -0.35665 -0.35501 -0.35254 -0.35235 -0.35235 Alpha occ. eigenvalues -- -0.35151 -0.34946 -0.34378 -0.34180 -0.34088 Alpha occ. eigenvalues -- -0.33992 -0.33851 -0.33815 -0.33629 -0.33560 Alpha occ. eigenvalues -- -0.33245 -0.33183 -0.32898 -0.32868 -0.32742 Alpha occ. eigenvalues -- -0.32504 -0.32307 -0.31723 -0.31619 -0.31481 Alpha occ. eigenvalues -- -0.31288 -0.31233 -0.31168 -0.31160 -0.30468 Alpha occ. eigenvalues -- -0.30326 -0.30225 -0.29903 -0.29689 -0.29311 Alpha occ. eigenvalues -- -0.28761 -0.28692 -0.27312 -0.27273 -0.27261 Alpha occ. eigenvalues -- -0.26966 -0.26488 -0.26026 -0.25932 -0.25887 Alpha occ. eigenvalues -- -0.25764 -0.25736 -0.25173 -0.24559 -0.24353 Alpha occ. eigenvalues -- -0.24137 -0.24010 -0.23843 -0.22861 -0.22303 Alpha occ. eigenvalues -- -0.22189 -0.21760 -0.21594 -0.21536 -0.21400 Alpha occ. eigenvalues -- -0.20819 -0.20391 -0.19276 -0.17695 -0.15899 Alpha occ. eigenvalues -- -0.15463 Alpha virt. eigenvalues -- -0.10370 -0.09091 -0.07684 -0.06505 -0.06114 Alpha virt. eigenvalues -- -0.05476 -0.05461 -0.05277 -0.05059 -0.04943 Alpha virt. eigenvalues -- -0.04925 -0.04777 -0.04320 -0.04308 -0.04274 Alpha virt. eigenvalues -- -0.04037 -0.02765 -0.02100 -0.02094 -0.01835 Alpha virt. eigenvalues -- -0.01797 -0.01712 -0.01487 -0.01147 -0.00238 Alpha virt. eigenvalues -- -0.00163 -0.00144 0.00558 0.00858 0.01468 Alpha virt. eigenvalues -- 0.01652 0.01674 0.02015 0.02892 0.03070 Alpha virt. eigenvalues -- 0.04258 0.04778 0.05269 0.05557 0.05700 Alpha virt. eigenvalues -- 0.05733 0.06589 0.07058 0.07684 0.07739 Alpha virt. eigenvalues -- 0.07897 0.08074 0.08165 0.08484 0.08517 Alpha virt. eigenvalues -- 0.08934 0.09031 0.09074 0.09165 0.09725 Alpha virt. eigenvalues -- 0.10435 0.10769 0.10912 0.11440 0.11614 Alpha virt. eigenvalues -- 0.11619 0.12355 0.12436 0.12514 0.12526 Alpha virt. eigenvalues -- 0.12563 0.12624 0.12686 0.13255 0.13265 Alpha virt. eigenvalues -- 0.13479 0.13769 0.13828 0.13956 0.13989 Alpha virt. eigenvalues -- 0.14774 0.16637 0.17440 0.17915 0.18048 Alpha virt. eigenvalues -- 0.18098 0.18267 0.18528 0.19050 0.19282 Alpha virt. eigenvalues -- 0.19559 0.19975 0.20501 0.21085 0.21283 Alpha virt. eigenvalues -- 0.21399 0.21525 0.21691 0.21728 0.21841 Alpha virt. eigenvalues -- 0.21901 0.21971 0.22251 0.22376 0.22622 Alpha virt. eigenvalues -- 0.22673 0.22879 0.23025 0.23167 0.23285 Alpha virt. eigenvalues -- 0.23868 0.23938 0.24035 0.24145 0.24179 Alpha virt. eigenvalues -- 0.24467 0.24586 0.24735 0.24749 0.24863 Alpha virt. eigenvalues -- 0.24923 0.25252 0.25383 0.25482 0.25676 Alpha virt. eigenvalues -- 0.25677 0.25778 0.25890 0.26013 0.26530 Alpha virt. eigenvalues -- 0.27254 0.27363 0.27542 0.27556 0.27585 Alpha virt. eigenvalues -- 0.27888 0.27897 0.28006 0.28268 0.28630 Alpha virt. eigenvalues -- 0.28660 0.28680 0.29196 0.30018 0.30392 Alpha virt. eigenvalues -- 0.30441 0.31243 0.31382 0.31666 0.31706 Alpha virt. eigenvalues -- 0.31710 0.31756 0.32554 0.32680 0.32811 Alpha virt. eigenvalues -- 0.32891 0.32975 0.32977 0.33101 0.33179 Alpha virt. eigenvalues -- 0.33347 0.33518 0.33810 0.34005 0.34013 Alpha virt. eigenvalues -- 0.34418 0.35246 0.35353 0.35469 0.36641 Alpha virt. eigenvalues -- 0.37071 0.37242 0.37363 0.37445 0.37797 Alpha virt. eigenvalues -- 0.37871 0.38096 0.38165 0.38295 0.38782 Alpha virt. eigenvalues -- 0.39569 0.39705 0.40049 0.40133 0.40280 Alpha virt. eigenvalues -- 0.40590 0.41125 0.42300 0.42517 0.42874 Alpha virt. eigenvalues -- 0.43116 0.43234 0.43261 0.43361 0.44419 Alpha virt. eigenvalues -- 0.44591 0.44782 0.45140 0.45259 0.45335 Alpha virt. eigenvalues -- 0.45462 0.45572 0.45713 0.46034 0.46273 Alpha virt. eigenvalues -- 0.46440 0.46458 0.46641 0.46668 0.46760 Alpha virt. eigenvalues -- 0.47011 0.47286 0.47391 0.47446 0.47564 Alpha virt. eigenvalues -- 0.47806 0.47821 0.47899 0.47943 0.47980 Alpha virt. eigenvalues -- 0.48118 0.48231 0.48281 0.48492 0.48698 Alpha virt. eigenvalues -- 0.48879 0.49155 0.49304 0.49405 0.49712 Alpha virt. eigenvalues -- 0.49859 0.50174 0.50317 0.50379 0.50489 Alpha virt. eigenvalues -- 0.50624 0.50655 0.50852 0.50924 0.50972 Alpha virt. eigenvalues -- 0.51132 0.51159 0.51460 0.51462 0.51527 Alpha virt. eigenvalues -- 0.51680 0.51720 0.51840 0.51841 0.52031 Alpha virt. eigenvalues -- 0.52054 0.52098 0.52146 0.52359 0.52531 Alpha virt. eigenvalues -- 0.52802 0.52834 0.52849 0.52979 0.53072 Alpha virt. eigenvalues -- 0.53077 0.53153 0.53166 0.53180 0.53231 Alpha virt. eigenvalues -- 0.53236 0.53377 0.53499 0.53530 0.53598 Alpha virt. eigenvalues -- 0.53668 0.53804 0.53977 0.54124 0.54191 Alpha virt. eigenvalues -- 0.54219 0.54298 0.54305 0.54329 0.54530 Alpha virt. eigenvalues -- 0.54565 0.54639 0.54697 0.54887 0.54920 Alpha virt. eigenvalues -- 0.54951 0.55019 0.55068 0.55133 0.55355 Alpha virt. eigenvalues -- 0.55495 0.55520 0.55586 0.55629 0.55670 Alpha virt. eigenvalues -- 0.55799 0.55842 0.55908 0.55914 0.56051 Alpha virt. eigenvalues -- 0.56060 0.56261 0.56381 0.56403 0.56663 Alpha virt. eigenvalues -- 0.56664 0.56716 0.56914 0.56939 0.56952 Alpha virt. eigenvalues -- 0.57021 0.57228 0.57471 0.57483 0.57712 Alpha virt. eigenvalues -- 0.57805 0.57948 0.57979 0.57985 0.58002 Alpha virt. eigenvalues -- 0.58038 0.58111 0.58186 0.58190 0.58272 Alpha virt. eigenvalues -- 0.58338 0.58421 0.58530 0.58626 0.58737 Alpha virt. eigenvalues -- 0.58776 0.58973 0.59029 0.59082 0.59109 Alpha virt. eigenvalues -- 0.59142 0.59160 0.59333 0.59467 0.59476 Alpha virt. eigenvalues -- 0.59660 0.59881 0.59920 0.60046 0.60132 Alpha virt. eigenvalues -- 0.60246 0.60421 0.60650 0.60796 0.60874 Alpha virt. eigenvalues -- 0.60981 0.61028 0.61145 0.61207 0.61219 Alpha virt. eigenvalues -- 0.61258 0.61462 0.61529 0.61586 0.61622 Alpha virt. eigenvalues -- 0.61838 0.62033 0.62305 0.62398 0.62528 Alpha virt. eigenvalues -- 0.62677 0.62780 0.62959 0.63279 0.63594 Alpha virt. eigenvalues -- 0.63811 0.63843 0.64010 0.64099 0.64145 Alpha virt. eigenvalues -- 0.64496 0.64621 0.64655 0.64752 0.64955 Alpha virt. eigenvalues -- 0.65124 0.65187 0.65428 0.65571 0.65619 Alpha virt. eigenvalues -- 0.65957 0.66444 0.66522 0.66550 0.66925 Alpha virt. eigenvalues -- 0.67084 0.67213 0.67395 0.67563 0.67740 Alpha virt. eigenvalues -- 0.67892 0.68004 0.68141 0.68198 0.68298 Alpha virt. eigenvalues -- 0.68414 0.68582 0.68667 0.68703 0.68707 Alpha virt. eigenvalues -- 0.68781 0.68908 0.68956 0.69059 0.69184 Alpha virt. eigenvalues -- 0.69451 0.69498 0.69605 0.69637 0.70220 Alpha virt. eigenvalues -- 0.70258 0.70484 0.70583 0.70710 0.71012 Alpha virt. eigenvalues -- 0.71119 0.71481 0.71786 0.71788 0.72726 Alpha virt. eigenvalues -- 0.73143 0.73233 0.73592 0.73802 0.74057 Alpha virt. eigenvalues -- 0.74203 0.74268 0.74279 0.74588 0.74603 Alpha virt. eigenvalues -- 0.74999 0.75204 0.75449 0.75464 0.75777 Alpha virt. eigenvalues -- 0.75796 0.75882 0.76018 0.76073 0.76390 Alpha virt. eigenvalues -- 0.76427 0.76468 0.76571 0.76612 0.76763 Alpha virt. eigenvalues -- 0.76903 0.77310 0.77435 0.77472 0.77543 Alpha virt. eigenvalues -- 0.77596 0.77821 0.77846 0.78235 0.78312 Alpha virt. eigenvalues -- 0.78991 0.79096 0.79593 0.79692 0.79779 Alpha virt. eigenvalues -- 0.80058 0.80174 0.80240 0.80371 0.80485 Alpha virt. eigenvalues -- 0.80535 0.80572 0.80624 0.80759 0.80959 Alpha virt. eigenvalues -- 0.81181 0.81441 0.82195 0.82293 0.82295 Alpha virt. eigenvalues -- 0.82626 0.82688 0.82821 0.83178 0.83251 Alpha virt. eigenvalues -- 0.83439 0.83824 0.84296 0.84547 0.84589 Alpha virt. eigenvalues -- 0.84820 0.85024 0.85134 0.85239 0.85871 Alpha virt. eigenvalues -- 0.85947 0.85958 0.86143 0.86165 0.86379 Alpha virt. eigenvalues -- 0.86489 0.86762 0.86768 0.86791 0.87057 Alpha virt. eigenvalues -- 0.87082 0.87423 0.87801 0.87947 0.87996 Alpha virt. eigenvalues -- 0.88007 0.88502 0.88580 0.88580 0.88641 Alpha virt. eigenvalues -- 0.88761 0.88824 0.88883 0.88988 0.89374 Alpha virt. eigenvalues -- 0.89441 0.89487 0.89669 0.90211 0.90263 Alpha virt. eigenvalues -- 0.90893 0.91315 0.91422 0.91482 0.91561 Alpha virt. eigenvalues -- 0.91698 0.91947 0.91991 0.92189 0.92565 Alpha virt. eigenvalues -- 0.93067 0.93369 0.93388 0.93930 0.94036 Alpha virt. eigenvalues -- 0.94038 0.94694 0.95004 0.95172 0.95812 Alpha virt. eigenvalues -- 0.96147 0.96370 0.96692 0.96807 0.97159 Alpha virt. eigenvalues -- 0.97511 0.97691 0.97941 0.98168 0.98275 Alpha virt. eigenvalues -- 0.98458 0.98512 0.98722 0.98879 0.98950 Alpha virt. eigenvalues -- 0.99309 0.99456 0.99618 1.00016 1.00319 Alpha virt. eigenvalues -- 1.00441 1.00530 1.00810 1.00850 1.01028 Alpha virt. eigenvalues -- 1.01730 1.02039 1.02080 1.02259 1.02641 Alpha virt. eigenvalues -- 1.02664 1.02742 1.02747 1.02914 1.03031 Alpha virt. eigenvalues -- 1.03464 1.03620 1.04080 1.04149 1.04398 Alpha virt. eigenvalues -- 1.04623 1.04899 1.05304 1.05423 1.05476 Alpha virt. eigenvalues -- 1.05540 1.05716 1.05779 1.06335 1.06650 Alpha virt. eigenvalues -- 1.06968 1.07082 1.07348 1.07443 1.07702 Alpha virt. eigenvalues -- 1.07776 1.08043 1.08583 1.08750 1.09191 Alpha virt. eigenvalues -- 1.09440 1.09754 1.09818 1.10017 1.10204 Alpha virt. eigenvalues -- 1.10405 1.10416 1.10601 1.10672 1.10837 Alpha virt. eigenvalues -- 1.10839 1.10904 1.11067 1.11249 1.11451 Alpha virt. eigenvalues -- 1.12176 1.12272 1.12482 1.12519 1.12607 Alpha virt. eigenvalues -- 1.12698 1.12882 1.13313 1.13444 1.13563 Alpha virt. eigenvalues -- 1.13873 1.13968 1.14641 1.14959 1.15561 Alpha virt. eigenvalues -- 1.15636 1.15860 1.15996 1.16141 1.16461 Alpha virt. eigenvalues -- 1.16718 1.16765 1.16828 1.16978 1.16988 Alpha virt. eigenvalues -- 1.17124 1.17330 1.17544 1.17931 1.18023 Alpha virt. eigenvalues -- 1.18392 1.18566 1.18623 1.18859 1.18915 Alpha virt. eigenvalues -- 1.19085 1.19212 1.19307 1.19687 1.20338 Alpha virt. eigenvalues -- 1.20487 1.20624 1.21075 1.21505 1.21641 Alpha virt. eigenvalues -- 1.21715 1.22172 1.22224 1.22604 1.22883 Alpha virt. eigenvalues -- 1.23060 1.23393 1.23639 1.23701 1.23757 Alpha virt. eigenvalues -- 1.24033 1.24038 1.24985 1.25062 1.25299 Alpha virt. eigenvalues -- 1.25699 1.25789 1.25827 1.26115 1.26316 Alpha virt. eigenvalues -- 1.26443 1.26597 1.27073 1.27174 1.27338 Alpha virt. eigenvalues -- 1.27478 1.27618 1.27878 1.27951 1.28287 Alpha virt. eigenvalues -- 1.28470 1.28501 1.28581 1.28821 1.29300 Alpha virt. eigenvalues -- 1.29386 1.29568 1.29832 1.30104 1.30140 Alpha virt. eigenvalues -- 1.30452 1.30547 1.30734 1.30975 1.31265 Alpha virt. eigenvalues -- 1.31401 1.31424 1.31541 1.31605 1.31848 Alpha virt. eigenvalues -- 1.31850 1.31979 1.32083 1.32377 1.32852 Alpha virt. eigenvalues -- 1.33034 1.33114 1.33821 1.33881 1.33926 Alpha virt. eigenvalues -- 1.34428 1.34611 1.34690 1.35423 1.35711 Alpha virt. eigenvalues -- 1.35868 1.35935 1.36047 1.36774 1.36989 Alpha virt. eigenvalues -- 1.37098 1.37327 1.37480 1.38079 1.38194 Alpha virt. eigenvalues -- 1.38345 1.38629 1.39046 1.39055 1.39127 Alpha virt. eigenvalues -- 1.39303 1.39477 1.40206 1.40488 1.40773 Alpha virt. eigenvalues -- 1.41064 1.41396 1.41431 1.41589 1.41993 Alpha virt. eigenvalues -- 1.42416 1.43084 1.43192 1.43406 1.43619 Alpha virt. eigenvalues -- 1.43648 1.43958 1.44218 1.44669 1.45318 Alpha virt. eigenvalues -- 1.45371 1.45524 1.45983 1.46465 1.46900 Alpha virt. eigenvalues -- 1.46902 1.47095 1.47193 1.47788 1.47935 Alpha virt. eigenvalues -- 1.47943 1.47961 1.48445 1.48594 1.48660 Alpha virt. eigenvalues -- 1.48700 1.48901 1.49135 1.49410 1.49440 Alpha virt. eigenvalues -- 1.49761 1.49766 1.50007 1.50193 1.50484 Alpha virt. eigenvalues -- 1.50571 1.50632 1.50897 1.50946 1.51018 Alpha virt. eigenvalues -- 1.51477 1.51498 1.51968 1.52077 1.52369 Alpha virt. eigenvalues -- 1.52568 1.52767 1.52810 1.53203 1.53342 Alpha virt. eigenvalues -- 1.53468 1.53529 1.53785 1.54074 1.54141 Alpha virt. eigenvalues -- 1.54185 1.54612 1.54831 1.54924 1.54970 Alpha virt. eigenvalues -- 1.55233 1.55442 1.55463 1.56065 1.56135 Alpha virt. eigenvalues -- 1.56345 1.56357 1.56770 1.56870 1.56902 Alpha virt. eigenvalues -- 1.57212 1.57586 1.57831 1.58175 1.58427 Alpha virt. eigenvalues -- 1.58563 1.58920 1.58949 1.59232 1.59320 Alpha virt. eigenvalues -- 1.59323 1.59463 1.59952 1.60348 1.60763 Alpha virt. eigenvalues -- 1.60945 1.61359 1.61446 1.61635 1.61679 Alpha virt. eigenvalues -- 1.61714 1.62253 1.62490 1.62673 1.62728 Alpha virt. eigenvalues -- 1.63059 1.63411 1.63595 1.63882 1.64055 Alpha virt. eigenvalues -- 1.64251 1.64559 1.64575 1.64874 1.65045 Alpha virt. eigenvalues -- 1.65109 1.65192 1.65449 1.65489 1.65741 Alpha virt. eigenvalues -- 1.65845 1.66109 1.66636 1.66958 1.67476 Alpha virt. eigenvalues -- 1.67686 1.68346 1.68831 1.69062 1.69392 Alpha virt. eigenvalues -- 1.69649 1.70234 1.70378 1.70547 1.70701 Alpha virt. eigenvalues -- 1.70712 1.71362 1.71538 1.71624 1.71809 Alpha virt. eigenvalues -- 1.71953 1.72377 1.72380 1.72797 1.72914 Alpha virt. eigenvalues -- 1.73338 1.73595 1.73812 1.73945 1.74382 Alpha virt. eigenvalues -- 1.74397 1.74490 1.74551 1.74724 1.75025 Alpha virt. eigenvalues -- 1.75026 1.75273 1.75447 1.75927 1.75938 Alpha virt. eigenvalues -- 1.76290 1.76397 1.76634 1.76662 1.77036 Alpha virt. eigenvalues -- 1.77063 1.77283 1.77345 1.77463 1.77481 Alpha virt. eigenvalues -- 1.77791 1.77801 1.78053 1.78283 1.78435 Alpha virt. eigenvalues -- 1.78547 1.78673 1.78735 1.78854 1.79040 Alpha virt. eigenvalues -- 1.79149 1.79307 1.79641 1.79715 1.80195 Alpha virt. eigenvalues -- 1.80217 1.80358 1.80709 1.80944 1.81303 Alpha virt. eigenvalues -- 1.81454 1.81579 1.81751 1.81926 1.82512 Alpha virt. eigenvalues -- 1.82677 1.82875 1.83131 1.83406 1.83610 Alpha virt. eigenvalues -- 1.83964 1.84188 1.84302 1.84383 1.84436 Alpha virt. eigenvalues -- 1.84504 1.84606 1.84897 1.84900 1.84948 Alpha virt. eigenvalues -- 1.84966 1.85134 1.85224 1.85266 1.85448 Alpha virt. eigenvalues -- 1.85777 1.86319 1.86409 1.86817 1.86845 Alpha virt. eigenvalues -- 1.87065 1.87164 1.87463 1.87488 1.87723 Alpha virt. eigenvalues -- 1.87798 1.88078 1.88493 1.88544 1.88703 Alpha virt. eigenvalues -- 1.88899 1.88917 1.89212 1.89304 1.89720 Alpha virt. eigenvalues -- 1.89874 1.89893 1.89977 1.90153 1.90864 Alpha virt. eigenvalues -- 1.91220 1.91345 1.91564 1.91689 1.91920 Alpha virt. eigenvalues -- 1.92384 1.92432 1.92676 1.92687 1.92821 Alpha virt. eigenvalues -- 1.92972 1.93123 1.93265 1.93285 1.93557 Alpha virt. eigenvalues -- 1.93620 1.93921 1.93999 1.94390 1.94708 Alpha virt. eigenvalues -- 1.94763 1.95171 1.95450 1.95736 1.95755 Alpha virt. eigenvalues -- 1.95782 1.96084 1.96170 1.96301 1.96657 Alpha virt. eigenvalues -- 1.96947 1.97150 1.97486 1.97589 1.98048 Alpha virt. eigenvalues -- 1.98159 1.98179 1.98433 1.98639 1.99038 Alpha virt. eigenvalues -- 1.99099 1.99481 1.99653 1.99833 2.00119 Alpha virt. eigenvalues -- 2.00220 2.00338 2.01318 2.01699 2.01853 Alpha virt. eigenvalues -- 2.02310 2.02463 2.02714 2.02967 2.03116 Alpha virt. eigenvalues -- 2.03207 2.03369 2.03740 2.04199 2.04433 Alpha virt. eigenvalues -- 2.04977 2.05214 2.05438 2.05628 2.06001 Alpha virt. eigenvalues -- 2.06703 2.06821 2.06873 2.07096 2.07390 Alpha virt. eigenvalues -- 2.08214 2.09227 2.09938 2.10120 2.10234 Alpha virt. eigenvalues -- 2.10237 2.10608 2.10792 2.10999 2.11522 Alpha virt. eigenvalues -- 2.11796 2.12017 2.12083 2.12231 2.12461 Alpha virt. eigenvalues -- 2.12684 2.12885 2.14279 2.14436 2.14539 Alpha virt. eigenvalues -- 2.14797 2.15204 2.15375 2.15552 2.15789 Alpha virt. eigenvalues -- 2.16016 2.16389 2.16425 2.16682 2.16768 Alpha virt. eigenvalues -- 2.16958 2.17028 2.17244 2.17417 2.17437 Alpha virt. eigenvalues -- 2.17493 2.17866 2.17959 2.18420 2.18656 Alpha virt. eigenvalues -- 2.18666 2.18708 2.18930 2.19021 2.19111 Alpha virt. eigenvalues -- 2.19281 2.19311 2.19327 2.19774 2.19805 Alpha virt. eigenvalues -- 2.20263 2.20398 2.20533 2.20954 2.20994 Alpha virt. eigenvalues -- 2.21369 2.21435 2.21528 2.21574 2.21672 Alpha virt. eigenvalues -- 2.22280 2.22562 2.22615 2.22896 2.22975 Alpha virt. eigenvalues -- 2.23051 2.23360 2.23490 2.23507 2.23530 Alpha virt. eigenvalues -- 2.23578 2.23674 2.23990 2.24052 2.24231 Alpha virt. eigenvalues -- 2.24377 2.24782 2.25176 2.25339 2.25813 Alpha virt. eigenvalues -- 2.26035 2.26191 2.26502 2.26519 2.26612 Alpha virt. eigenvalues -- 2.26744 2.26822 2.26962 2.27352 2.27419 Alpha virt. eigenvalues -- 2.27530 2.27547 2.27874 2.27915 2.28157 Alpha virt. eigenvalues -- 2.28169 2.28300 2.28391 2.28536 2.29040 Alpha virt. eigenvalues -- 2.29222 2.29583 2.29781 2.30138 2.30543 Alpha virt. eigenvalues -- 2.30594 2.30894 2.31196 2.31466 2.32016 Alpha virt. eigenvalues -- 2.32335 2.32486 2.32604 2.32937 2.33003 Alpha virt. eigenvalues -- 2.33615 2.33706 2.34454 2.34933 2.35026 Alpha virt. eigenvalues -- 2.36072 2.36430 2.36460 2.36684 2.37057 Alpha virt. eigenvalues -- 2.37966 2.38084 2.38811 2.38913 2.39282 Alpha virt. eigenvalues -- 2.40077 2.40386 2.41012 2.41013 2.41268 Alpha virt. eigenvalues -- 2.41291 2.41595 2.41926 2.42333 2.42698 Alpha virt. eigenvalues -- 2.42909 2.43514 2.44300 2.45392 2.45531 Alpha virt. eigenvalues -- 2.45599 2.45757 2.46136 2.46307 2.48130 Alpha virt. eigenvalues -- 2.48454 2.48991 2.49046 2.49400 2.49761 Alpha virt. eigenvalues -- 2.50137 2.50203 2.50311 2.50675 2.50986 Alpha virt. eigenvalues -- 2.51317 2.51373 2.51733 2.51811 2.52044 Alpha virt. eigenvalues -- 2.52332 2.52388 2.53250 2.53495 2.53803 Alpha virt. eigenvalues -- 2.53830 2.53990 2.54237 2.54556 2.54677 Alpha virt. eigenvalues -- 2.54920 2.54995 2.55668 2.55714 2.55792 Alpha virt. eigenvalues -- 2.55871 2.56362 2.56559 2.56758 2.57124 Alpha virt. eigenvalues -- 2.57156 2.57619 2.57749 2.57837 2.57942 Alpha virt. eigenvalues -- 2.58118 2.58569 2.58740 2.58980 2.59114 Alpha virt. eigenvalues -- 2.59256 2.59816 2.60031 2.60202 2.60366 Alpha virt. eigenvalues -- 2.60398 2.60641 2.60893 2.61007 2.61120 Alpha virt. eigenvalues -- 2.61345 2.61535 2.61634 2.61831 2.61950 Alpha virt. eigenvalues -- 2.62064 2.62449 2.62753 2.62766 2.63233 Alpha virt. eigenvalues -- 2.63628 2.64109 2.64124 2.64552 2.64739 Alpha virt. eigenvalues -- 2.65385 2.65668 2.66225 2.66429 2.66510 Alpha virt. eigenvalues -- 2.66638 2.66770 2.67080 2.67191 2.67220 Alpha virt. eigenvalues -- 2.67403 2.67427 2.68115 2.68158 2.69045 Alpha virt. eigenvalues -- 2.69202 2.69524 2.70070 2.70605 2.70643 Alpha virt. eigenvalues -- 2.70914 2.71064 2.71338 2.71440 2.72110 Alpha virt. eigenvalues -- 2.73277 2.73462 2.73679 2.73708 2.74015 Alpha virt. eigenvalues -- 2.74164 2.74288 2.74389 2.74498 2.74644 Alpha virt. eigenvalues -- 2.74692 2.75405 2.75820 2.76220 2.76252 Alpha virt. eigenvalues -- 2.76571 2.76717 2.76961 2.76997 2.77302 Alpha virt. eigenvalues -- 2.77623 2.77857 2.77995 2.78038 2.78544 Alpha virt. eigenvalues -- 2.78555 2.79235 2.79503 2.79697 2.79951 Alpha virt. eigenvalues -- 2.80027 2.80187 2.80285 2.80497 2.80616 Alpha virt. eigenvalues -- 2.80875 2.81055 2.81195 2.81339 2.81377 Alpha virt. eigenvalues -- 2.82039 2.82052 2.82152 2.82285 2.82424 Alpha virt. eigenvalues -- 2.82701 2.82925 2.83404 2.83492 2.83598 Alpha virt. eigenvalues -- 2.83673 2.84215 2.84286 2.84501 2.85240 Alpha virt. eigenvalues -- 2.86078 2.86556 2.86655 2.86810 2.87189 Alpha virt. eigenvalues -- 2.87419 2.87628 2.88074 2.88513 2.88755 Alpha virt. eigenvalues -- 2.89054 2.89414 2.89764 2.89935 2.90295 Alpha virt. eigenvalues -- 2.90727 2.90755 2.90984 2.91914 2.92039 Alpha virt. eigenvalues -- 2.92121 2.92187 2.92477 2.92780 2.92887 Alpha virt. eigenvalues -- 2.93038 2.93057 2.93066 2.93203 2.93724 Alpha virt. eigenvalues -- 2.94242 2.94395 2.94461 2.95313 2.95324 Alpha virt. eigenvalues -- 2.95512 2.95712 2.95909 2.96813 2.97368 Alpha virt. eigenvalues -- 2.98031 2.98375 2.99553 2.99585 3.02368 Alpha virt. eigenvalues -- 3.02535 3.03224 3.03430 3.03586 3.04832 Alpha virt. eigenvalues -- 3.04947 3.05130 3.05389 3.05501 3.06843 Alpha virt. eigenvalues -- 3.06874 3.07550 3.07710 3.10782 3.11291 Alpha virt. eigenvalues -- 3.12458 3.13666 3.14449 3.14744 3.15703 Alpha virt. eigenvalues -- 3.16378 3.17293 3.17468 3.17806 3.17923 Alpha virt. eigenvalues -- 3.21237 3.21286 3.22304 3.22365 3.23037 Alpha virt. eigenvalues -- 3.24324 3.24726 3.25360 3.27675 3.29289 Alpha virt. eigenvalues -- 3.30144 3.30468 3.30766 3.32368 3.32385 Alpha virt. eigenvalues -- 3.32601 3.33427 3.34164 3.34347 3.35335 Alpha virt. eigenvalues -- 3.36488 3.37172 3.37368 3.38188 3.39404 Alpha virt. eigenvalues -- 3.40183 3.41106 3.43778 3.43903 3.47600 Alpha virt. eigenvalues -- 3.48877 3.49601 3.51924 3.52481 3.56643 Alpha virt. eigenvalues -- 3.57214 3.58673 3.58928 3.60529 3.61003 Alpha virt. eigenvalues -- 3.66601 3.68152 3.68900 4.05742 4.05780 Alpha virt. eigenvalues -- 4.06352 4.06410 4.06449 4.06451 4.06489 Alpha virt. eigenvalues -- 4.06841 4.07003 4.07186 4.07535 4.07675 Alpha virt. eigenvalues -- 4.07759 4.07764 4.07785 4.07843 4.07921 Alpha virt. eigenvalues -- 4.08445 4.08512 4.08932 4.09114 4.09320 Alpha virt. eigenvalues -- 4.09556 4.09612 4.11044 4.11058 4.11147 Alpha virt. eigenvalues -- 4.11189 4.11528 4.12501 4.12505 4.12625 Alpha virt. eigenvalues -- 4.12857 4.13301 4.13423 4.13649 4.13847 Alpha virt. eigenvalues -- 4.14031 4.14314 4.14445 4.14471 4.14672 Alpha virt. eigenvalues -- 4.15593 4.15744 4.16112 4.16546 4.16552 Alpha virt. eigenvalues -- 4.16763 4.17099 4.17579 4.19091 4.19975 Alpha virt. eigenvalues -- 4.21657 4.22306 4.22497 4.23324 4.23441 Alpha virt. eigenvalues -- 4.23480 4.23755 4.24139 4.24946 4.25611 Alpha virt. eigenvalues -- 4.30756 4.32395 4.32595 4.33523 4.33615 Alpha virt. eigenvalues -- 4.33870 4.34069 4.34173 4.34479 4.36592 Alpha virt. eigenvalues -- 4.36617 4.36841 4.37103 4.38013 4.38227 Alpha virt. eigenvalues -- 4.38312 4.38887 4.39135 4.39417 4.40062 Alpha virt. eigenvalues -- 4.40396 4.40565 4.42029 4.42174 4.42755 Alpha virt. eigenvalues -- 4.43079 4.43474 4.43779 4.47012 4.47157 Alpha virt. eigenvalues -- 4.47542 4.47721 4.47803 4.50058 4.50252 Alpha virt. eigenvalues -- 4.50544 4.51134 4.52699 4.55975 4.56043 Alpha virt. eigenvalues -- 4.56120 4.56925 4.59740 4.59828 4.60056 Alpha virt. eigenvalues -- 4.60212 4.60245 4.66395 4.67031 4.69710 Alpha virt. eigenvalues -- 4.70668 4.71652 4.71862 4.71984 4.77597 Alpha virt. eigenvalues -- 4.77733 4.81922 4.83951 4.84334 4.88036 Alpha virt. eigenvalues -- 4.89533 4.94681 4.96948 4.97168 5.07423 Alpha virt. eigenvalues -- 5.08504 5.08880 5.21064 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.047528 2 C 0.006008 3 C 0.048636 4 C 0.006372 5 C 0.002324 6 C 0.002589 7 C -0.000233 8 C 0.000929 9 C -0.002018 10 C 0.003165 11 C -0.003004 12 C 0.043265 13 C 0.001735 14 C 0.047286 15 C 0.007272 16 C -0.000789 17 C -0.000937 18 C 0.002273 19 C 0.004187 20 C -0.005302 21 C 0.002649 22 C -0.004882 23 C 0.000925 24 C -0.002477 25 C 0.001647 26 C -0.003005 27 C 0.045777 28 C 0.006856 29 C 0.049219 30 C 0.008170 31 C 0.001813 32 C -0.042453 33 C -0.000477 34 C 0.154786 35 C -0.024087 36 C -0.019780 37 C 0.016638 38 C 0.004164 39 C -0.002209 40 C 0.002586 41 C -0.004880 42 C 0.002663 43 C -0.002014 44 C 0.046392 45 C 0.003985 46 C 0.047520 47 C 0.003311 48 C 0.001693 49 C 0.005903 50 C -0.002927 51 C -0.002596 52 C -0.009229 53 C 0.104638 54 C 0.154757 55 C -0.000915 56 C 0.016643 57 C 0.006377 58 C -0.005287 59 C 0.004773 60 C -0.000232 61 C 0.002116 62 C 0.047685 63 C 0.004775 64 C 0.047230 65 C 0.002665 66 C 0.002116 67 C 0.001648 68 C 0.000357 69 C 0.002902 70 C -0.003308 71 C -0.000766 72 C -0.005735 73 C -0.002604 74 C 0.000888 75 C -0.042434 76 C 0.104650 77 C 0.007244 78 C -0.024071 79 C 0.006005 80 C 0.002250 81 C 0.002323 82 C 0.002902 83 C -0.003005 84 C 0.005900 85 C -0.005734 86 C 0.008163 87 C -0.009226 88 C 0.001740 89 C -0.000467 90 C -0.000781 91 C 0.003310 92 C -0.003306 93 C 0.006850 94 C -0.002927 95 C 0.001806 96 C 0.003983 97 C 0.000359 98 C 0.001692 99 C 0.047525 100 C 0.048625 101 C 0.047677 102 C 0.047237 103 C 0.046394 104 C 0.047516 105 C 0.045771 106 C 0.049212 107 C 0.043266 108 C 0.047292 109 C -0.189641 110 H 0.136215 111 C -0.188443 112 H 0.137194 113 C -0.188654 114 H 0.136881 115 C -0.189813 116 H 0.135944 117 C -0.188003 118 H 0.136459 119 C -0.193048 120 H 0.134681 121 C -0.190179 122 H 0.135222 123 C -0.187927 124 H 0.136049 125 C -0.189216 126 H 0.136129 127 C -0.190843 128 H 0.136760 129 C -0.189210 130 H 0.136128 131 C -0.193045 132 H 0.134679 133 C -0.190838 134 H 0.136763 135 C -0.188000 136 H 0.136460 137 C -0.188442 138 H 0.137197 139 C -0.189814 140 H 0.135946 141 C -0.189638 142 H 0.136212 143 C -0.188652 144 H 0.136879 145 C -0.187928 146 H 0.136049 147 C -0.190175 148 H 0.135222 149 C -0.150853 150 C -0.590743 151 H 0.083016 152 H 0.311593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047528 2 C 0.006008 3 C 0.048636 4 C 0.006372 5 C 0.002324 6 C 0.002589 7 C -0.000233 8 C 0.000929 9 C -0.002018 10 C 0.003165 11 C -0.003004 12 C 0.043265 13 C 0.001735 14 C 0.047286 15 C 0.007272 16 C -0.000789 17 C -0.000937 18 C 0.002273 19 C 0.004187 20 C -0.005302 21 C 0.002649 22 C -0.004882 23 C 0.000925 24 C -0.002477 25 C 0.001647 26 C -0.003005 27 C 0.045777 28 C 0.006856 29 C 0.049219 30 C 0.008170 31 C 0.001813 32 C -0.042453 33 C -0.000477 34 C 0.154786 35 C -0.024087 36 C -0.019780 37 C 0.016638 38 C 0.004164 39 C -0.002209 40 C 0.002586 41 C -0.004880 42 C 0.002663 43 C -0.002014 44 C 0.046392 45 C 0.003985 46 C 0.047520 47 C 0.003311 48 C 0.001693 49 C 0.005903 50 C -0.002927 51 C -0.002596 52 C -0.009229 53 C 0.104638 54 C 0.154757 55 C -0.000915 56 C 0.016643 57 C 0.006377 58 C -0.005287 59 C 0.004773 60 C -0.000232 61 C 0.002116 62 C 0.047685 63 C 0.004775 64 C 0.047230 65 C 0.002665 66 C 0.002116 67 C 0.001648 68 C 0.000357 69 C 0.002902 70 C -0.003308 71 C -0.000766 72 C -0.005735 73 C -0.002604 74 C 0.000888 75 C -0.042434 76 C 0.104650 77 C 0.007244 78 C -0.024071 79 C 0.006005 80 C 0.002250 81 C 0.002323 82 C 0.002902 83 C -0.003005 84 C 0.005900 85 C -0.005734 86 C 0.008163 87 C -0.009226 88 C 0.001740 89 C -0.000467 90 C -0.000781 91 C 0.003310 92 C -0.003306 93 C 0.006850 94 C -0.002927 95 C 0.001806 96 C 0.003983 97 C 0.000359 98 C 0.001692 99 C 0.047525 100 C 0.048625 101 C 0.047677 102 C 0.047237 103 C 0.046394 104 C 0.047516 105 C 0.045771 106 C 0.049212 107 C 0.043266 108 C 0.047292 109 C -0.053427 111 C -0.051250 113 C -0.051773 115 C -0.053870 117 C -0.051544 119 C -0.058368 121 C -0.054957 123 C -0.051878 125 C -0.053087 127 C -0.054083 129 C -0.053083 131 C -0.058366 133 C -0.054075 135 C -0.051539 137 C -0.051244 139 C -0.053868 141 C -0.053427 143 C -0.051773 145 C -0.051880 147 C -0.054953 149 C -0.150853 150 C -0.196134 APT charges: 1 1 C -0.071912 2 C -0.037292 3 C 0.057874 4 C 0.001339 5 C 0.013191 6 C -0.043319 7 C 0.040297 8 C -0.020396 9 C 0.014043 10 C -0.024986 11 C 0.034348 12 C -0.119763 13 C -0.005843 14 C 0.058870 15 C -0.051153 16 C 0.014011 17 C -0.072521 18 C 0.091169 19 C -0.038162 20 C 0.010111 21 C 0.013710 22 C 0.025922 23 C -0.020418 24 C 0.045620 25 C -0.036105 26 C 0.034343 27 C -0.044083 28 C -0.029871 29 C 0.064329 30 C -0.195820 31 C 0.099047 32 C -0.266981 33 C 0.104168 34 C -0.135708 35 C 0.142002 36 C -0.019210 37 C 0.058870 38 C -0.038220 39 C 0.101324 40 C -0.043323 41 C 0.025917 42 C -0.010345 43 C 0.014047 44 C -0.034671 45 C -0.012225 46 C 0.008047 47 C -0.060403 48 C 0.035891 49 C -0.052995 50 C 0.037276 51 C -0.079811 52 C 0.158088 53 C 0.280858 54 C -0.135900 55 C -0.072564 56 C 0.058913 57 C 0.001338 58 C 0.010161 59 C -0.012788 60 C 0.040308 61 C 0.014479 62 C -0.050275 63 C -0.012775 64 C 0.000866 65 C -0.010343 66 C 0.014471 67 C -0.036107 68 C 0.025993 69 C -0.036813 70 C 0.059205 71 C -0.106507 72 C 0.079415 73 C -0.079857 74 C 0.052384 75 C -0.267149 76 C 0.280992 77 C -0.051223 78 C 0.142157 79 C -0.037334 80 C 0.091217 81 C 0.013194 82 C -0.036822 83 C 0.031645 84 C -0.053017 85 C 0.079438 86 C -0.195914 87 C 0.158153 88 C -0.005871 89 C 0.104260 90 C 0.014021 91 C -0.060405 92 C 0.059214 93 C -0.029885 94 C 0.037279 95 C 0.099117 96 C -0.012225 97 C 0.025998 98 C 0.035891 99 C -0.071976 100 C 0.057927 101 C -0.050289 102 C 0.000879 103 C -0.034674 104 C 0.008034 105 C -0.044104 106 C 0.064354 107 C -0.119875 108 C 0.058945 109 C -0.018841 110 H 0.015825 111 C 0.029937 112 H 0.015804 113 C -0.001137 114 H 0.016196 115 C -0.034733 116 H 0.016066 117 C -0.006847 118 H 0.017415 119 C -0.105537 120 H 0.016051 121 C 0.027966 122 H 0.014702 123 C -0.061906 124 H 0.016163 125 C 0.019470 126 H 0.015884 127 C -0.047669 128 H 0.016507 129 C 0.019519 130 H 0.015882 131 C -0.105571 132 H 0.016047 133 C -0.047679 134 H 0.016500 135 C -0.006839 136 H 0.017411 137 C 0.029958 138 H 0.015798 139 C -0.034710 140 H 0.016062 141 C -0.018832 142 H 0.015826 143 C -0.001132 144 H 0.016198 145 C -0.061928 146 H 0.016158 147 C 0.028019 148 H 0.014702 149 C -0.539705 150 C 0.769905 151 H -0.348310 152 H 0.080669 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071912 2 C -0.037292 3 C 0.057874 4 C 0.001339 5 C 0.013191 6 C -0.043319 7 C 0.040297 8 C -0.020396 9 C 0.014043 10 C -0.024986 11 C 0.034348 12 C -0.119763 13 C -0.005843 14 C 0.058870 15 C -0.051153 16 C 0.014011 17 C -0.072521 18 C 0.091169 19 C -0.038162 20 C 0.010111 21 C 0.013710 22 C 0.025922 23 C -0.020418 24 C 0.045620 25 C -0.036105 26 C 0.034343 27 C -0.044083 28 C -0.029871 29 C 0.064329 30 C -0.195820 31 C 0.099047 32 C -0.266981 33 C 0.104168 34 C -0.135708 35 C 0.142002 36 C -0.019210 37 C 0.058870 38 C -0.038220 39 C 0.101324 40 C -0.043323 41 C 0.025917 42 C -0.010345 43 C 0.014047 44 C -0.034671 45 C -0.012225 46 C 0.008047 47 C -0.060403 48 C 0.035891 49 C -0.052995 50 C 0.037276 51 C -0.079811 52 C 0.158088 53 C 0.280858 54 C -0.135900 55 C -0.072564 56 C 0.058913 57 C 0.001338 58 C 0.010161 59 C -0.012788 60 C 0.040308 61 C 0.014479 62 C -0.050275 63 C -0.012775 64 C 0.000866 65 C -0.010343 66 C 0.014471 67 C -0.036107 68 C 0.025993 69 C -0.036813 70 C 0.059205 71 C -0.106507 72 C 0.079415 73 C -0.079857 74 C 0.052384 75 C -0.267149 76 C 0.280992 77 C -0.051223 78 C 0.142157 79 C -0.037334 80 C 0.091217 81 C 0.013194 82 C -0.036822 83 C 0.031645 84 C -0.053017 85 C 0.079438 86 C -0.195914 87 C 0.158153 88 C -0.005871 89 C 0.104260 90 C 0.014021 91 C -0.060405 92 C 0.059214 93 C -0.029885 94 C 0.037279 95 C 0.099117 96 C -0.012225 97 C 0.025998 98 C 0.035891 99 C -0.071976 100 C 0.057927 101 C -0.050289 102 C 0.000879 103 C -0.034674 104 C 0.008034 105 C -0.044104 106 C 0.064354 107 C -0.119875 108 C 0.058945 109 C -0.003016 111 C 0.045741 113 C 0.015059 115 C -0.018667 117 C 0.010567 119 C -0.089486 121 C 0.042668 123 C -0.045743 125 C 0.035354 127 C -0.031161 129 C 0.035401 131 C -0.089524 133 C -0.031179 135 C 0.010572 137 C 0.045756 139 C -0.018648 141 C -0.003006 143 C 0.015065 145 C -0.045770 147 C 0.042721 149 C -0.539705 150 C 0.502264 Electronic spatial extent (au): = 100090.4426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5749 Z= 0.3699 Tot= 1.6177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -578.8515 YY= -709.4091 ZZ= -721.6572 XY= 0.0005 XZ= 0.0009 YZ= 0.5621 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 91.1211 YY= -39.4365 ZZ= -51.6846 XY= 0.0005 XZ= 0.0009 YZ= 0.5621 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 49.0033 ZZZ= 2.1626 XYY= 0.0036 XXY= -23.0008 XXZ= 23.4349 XZZ= 0.0039 YZZ= -8.1013 YYZ= 1.3156 XYZ= 0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78937.1974 YYYY= -27102.5324 ZZZZ= -26328.6588 XXXY= 0.0235 XXXZ= 0.0572 YYYX= 0.0214 YYYZ= -5.0725 ZZZX= 0.0150 ZZZY= 2.5353 XXYY= -19522.6109 XXZZ= -19302.8417 YYZZ= -8970.7949 XXYZ= 19.2411 YYXZ= -0.0002 ZZXY= -0.0002 N-N= 2.815313248801D+04 E-N=-6.780933618199D+04 KE= 4.920267383157D+03 Exact polarizability:2737.522 -0.0081100.863 0.001 5.1751052.326 Approx polarizability:7230.517 -0.0683057.482 -0.003 19.6332888.622 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 ----2460.7826 -5.6322 -3.9173 -0.0003 0.0005 0.0011 Low frequencies --- 1.2666 65.9170 66.8481 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.2602945 83.9672918 25.4298913 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 -- -2460.7826 65.9168 66.8465 Red. masses -- 1.1081 9.3161 9.2929 Frc consts -- 3.9534 0.0238 0.0245 IR Inten -- 42.9085 0.0559 0.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.10 -0.01 0.00 0.02 0.06 2 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.06 0.08 3 6 0.00 0.00 0.00 0.00 -0.05 0.01 0.01 0.06 0.08 4 6 0.00 0.00 0.00 0.00 -0.01 0.09 0.00 0.04 0.02 5 6 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 0.05 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.06 -0.05 7 6 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 0.06 -0.03 8 6 0.00 0.00 0.00 0.00 0.06 0.01 0.00 0.05 -0.04 9 6 0.00 0.00 0.00 0.00 0.04 0.02 0.00 0.07 -0.05 10 6 0.00 0.00 0.00 0.00 0.08 0.01 0.00 -0.02 -0.05 11 6 0.00 0.00 0.00 0.00 0.08 0.01 0.00 0.01 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.05 13 6 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 -0.06 0.05 14 6 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 -0.08 0.06 15 6 0.00 0.00 0.00 0.00 -0.09 -0.01 0.00 0.02 0.05 16 6 0.00 0.00 0.00 0.00 -0.10 -0.01 0.00 -0.01 0.05 17 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.05 0.07 18 6 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 0.05 0.07 19 6 0.00 0.00 0.00 0.00 -0.01 0.09 0.00 0.04 0.02 20 6 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 0.04 0.05 21 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.06 -0.04 22 6 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.05 -0.03 23 6 0.00 0.00 0.00 0.00 0.06 0.01 0.00 0.05 -0.04 24 6 0.00 0.00 0.00 0.00 0.04 0.02 0.00 0.06 -0.05 25 6 0.00 0.00 0.00 0.00 0.08 0.01 0.00 -0.02 -0.05 26 6 0.00 0.00 0.00 0.00 0.08 0.01 0.00 0.01 -0.04 27 6 0.00 0.00 0.00 0.00 0.04 -0.03 0.01 -0.06 -0.08 28 6 0.00 0.00 0.00 0.00 0.01 -0.10 0.00 -0.05 -0.02 29 6 0.00 0.00 0.00 0.00 0.02 -0.09 0.00 -0.05 -0.05 30 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.07 0.05 31 6 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 -0.06 0.03 32 6 0.00 0.00 -0.01 0.00 -0.06 -0.01 0.00 -0.06 0.04 33 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.07 0.05 34 6 -0.01 -0.01 0.00 0.00 -0.08 -0.01 0.00 0.02 0.04 35 6 0.00 0.00 0.01 0.00 -0.09 -0.01 0.00 0.00 0.04 36 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.05 0.07 37 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.05 0.06 38 6 0.00 0.00 0.00 0.00 -0.01 0.09 0.00 0.04 0.02 39 6 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.04 0.04 40 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.06 -0.05 41 6 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.05 -0.03 42 6 0.00 0.00 0.00 0.00 0.07 0.01 0.00 0.06 -0.05 43 6 0.00 0.00 0.00 0.00 0.04 0.02 0.00 0.07 -0.05 44 6 0.00 0.00 0.00 0.00 0.07 0.02 0.00 0.07 -0.05 45 6 0.00 0.00 0.00 0.00 0.09 0.01 0.00 -0.02 -0.05 46 6 0.00 0.00 0.00 -0.01 0.10 0.02 0.00 0.00 -0.05 47 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.05 -0.07 48 6 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 -0.06 -0.08 49 6 0.00 0.00 0.00 0.00 0.01 -0.09 0.00 -0.04 -0.02 50 6 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 -0.04 -0.05 51 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 0.04 52 6 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 -0.05 0.03 53 6 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.07 0.05 54 6 0.01 -0.01 0.00 0.00 -0.08 -0.01 0.00 0.02 0.04 55 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.05 0.07 56 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.05 0.06 57 6 0.00 0.00 0.00 0.00 -0.01 0.09 0.00 0.04 0.02 58 6 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 0.04 0.05 59 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.07 -0.05 60 6 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 0.06 -0.03 61 6 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.08 -0.06 62 6 0.00 0.00 0.00 0.00 -0.01 0.10 0.00 0.05 0.03 63 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.07 -0.05 64 6 0.00 0.00 0.00 0.00 -0.01 0.09 0.00 0.06 -0.04 65 6 0.00 0.00 0.00 0.00 0.07 0.01 0.00 0.06 -0.05 66 6 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.08 -0.06 67 6 0.00 0.00 0.00 0.00 0.08 0.01 0.00 -0.02 -0.05 68 6 0.00 0.00 0.00 0.00 0.09 0.01 0.00 0.01 -0.04 69 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.05 -0.07 70 6 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 -0.05 -0.07 71 6 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 -0.04 -0.02 72 6 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 -0.04 -0.04 73 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 0.05 74 6 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 -0.05 0.03 75 6 0.00 0.00 -0.01 0.00 -0.06 -0.01 0.00 -0.06 0.04 76 6 0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.07 0.05 77 6 0.00 0.00 0.00 0.00 -0.09 -0.01 0.00 0.02 0.05 78 6 0.00 0.00 0.01 0.00 -0.09 -0.01 0.00 0.00 0.04 79 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.06 0.08 80 6 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 0.05 0.07 81 6 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 0.05 0.05 82 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.05 -0.07 83 6 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 -0.05 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0.20 133 6 0.01 -0.07 -0.02 -0.02 0.04 0.13 0.00 0.03 -0.02 134 1 0.01 -0.09 -0.04 -0.03 0.06 0.17 -0.01 0.04 -0.02 135 6 0.02 0.12 0.06 -0.01 -0.02 -0.08 -0.03 -0.11 -0.05 136 1 0.02 0.15 0.08 -0.02 -0.04 -0.11 -0.03 -0.17 -0.08 137 6 0.00 -0.05 0.04 -0.02 0.05 0.14 0.01 0.02 -0.04 138 1 -0.01 -0.05 0.05 -0.03 0.06 0.18 0.02 0.03 -0.06 139 6 0.02 0.13 0.07 0.00 0.03 -0.05 -0.04 -0.12 -0.05 140 1 0.03 0.17 0.09 0.01 0.05 -0.05 -0.05 -0.18 -0.09 141 6 -0.02 -0.06 0.11 0.01 0.09 -0.02 0.03 0.03 -0.07 142 1 -0.03 -0.09 0.14 0.01 0.10 -0.03 0.04 0.06 -0.11 143 6 -0.01 -0.02 0.08 0.02 0.12 -0.05 0.01 0.02 -0.06 144 1 -0.01 -0.03 0.09 0.03 0.16 -0.07 0.01 0.04 -0.09 145 6 0.01 -0.05 -0.05 0.02 -0.14 0.04 -0.02 0.08 0.02 146 1 0.00 -0.05 -0.06 0.03 -0.18 0.05 -0.02 0.13 0.03 147 6 -0.02 0.06 -0.13 0.00 -0.05 -0.04 0.04 -0.04 0.13 148 1 -0.03 0.07 -0.17 0.00 -0.05 -0.04 0.05 -0.06 0.20 149 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 -0.04 150 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 -0.03 151 1 0.04 0.00 0.00 0.02 0.00 0.00 0.00 -0.06 -0.01 152 1 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.06 -0.03 7 8 9 A A A Frequencies -- 103.1684 129.6567 132.1640 Red. masses -- 6.5074 7.2164 7.1786 Frc consts -- 0.0408 0.0715 0.0739 IR Inten -- 0.0035 1.0922 0.7863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 0.01 0.05 0.05 0.06 0.00 2 6 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 0.00 3 6 0.02 0.02 0.04 0.04 0.01 0.05 0.04 0.05 0.00 4 6 0.01 -0.02 -0.03 0.04 0.00 -0.02 -0.01 -0.02 0.00 5 6 0.03 0.00 0.00 0.05 0.00 0.01 0.01 0.01 0.00 6 6 -0.01 -0.05 0.02 0.02 -0.01 -0.05 -0.02 -0.05 0.01 7 6 0.00 -0.02 0.00 0.03 0.00 -0.02 -0.02 -0.02 0.01 8 6 -0.01 -0.08 0.04 0.00 -0.01 -0.07 -0.02 -0.06 0.01 9 6 -0.01 -0.06 0.03 0.01 -0.01 -0.05 -0.03 -0.05 0.00 10 6 0.00 -0.02 0.05 0.00 -0.01 -0.07 0.00 -0.07 0.01 11 6 0.00 -0.04 0.04 0.00 -0.01 -0.07 -0.02 -0.06 0.01 12 6 -0.01 -0.02 0.00 -0.04 0.00 0.05 0.04 0.05 -0.01 13 6 -0.02 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 0.00 14 6 -0.03 -0.04 0.01 -0.02 0.00 0.05 0.05 0.06 -0.01 15 6 0.00 0.01 -0.02 0.02 0.00 -0.02 0.04 -0.02 0.00 16 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.05 0.01 0.00 17 6 0.01 -0.03 -0.06 0.03 -0.01 -0.05 0.01 -0.05 0.00 18 6 0.02 -0.01 -0.03 0.03 0.00 -0.02 0.03 -0.02 0.00 19 6 0.00 -0.04 -0.06 0.02 -0.01 -0.07 0.00 -0.07 0.01 20 6 0.01 -0.03 -0.06 0.03 0.00 -0.05 0.00 -0.05 0.00 21 6 0.00 -0.07 0.02 0.00 -0.01 -0.07 0.00 -0.07 0.01 22 6 0.00 -0.05 0.00 0.01 -0.01 -0.07 -0.01 -0.07 0.01 23 6 0.01 -0.08 0.04 0.00 -0.01 -0.07 0.02 -0.06 0.01 24 6 0.00 -0.09 0.04 0.00 -0.01 -0.07 0.00 -0.07 0.01 25 6 0.00 -0.01 0.03 0.01 0.00 -0.05 0.03 -0.04 0.01 26 6 0.00 -0.04 0.04 0.00 -0.01 -0.07 0.02 -0.06 0.01 27 6 0.02 -0.01 -0.03 -0.05 0.01 0.05 -0.02 0.05 0.00 28 6 0.01 0.00 0.00 -0.05 0.00 0.01 0.01 0.01 0.00 29 6 0.02 -0.01 -0.03 -0.05 0.01 0.05 -0.01 0.04 -0.01 30 6 -0.01 0.03 -0.01 -0.03 0.00 -0.02 0.03 -0.02 0.00 31 6 0.00 0.00 0.00 -0.04 0.00 0.01 0.02 0.01 0.00 32 6 -0.01 0.06 -0.03 0.00 -0.01 -0.05 0.03 -0.05 0.01 33 6 -0.02 0.04 -0.02 -0.02 -0.01 -0.02 0.04 -0.02 0.00 34 6 0.00 0.01 -0.04 0.01 0.00 -0.06 0.02 -0.06 0.01 35 6 -0.01 0.03 -0.03 0.01 0.00 -0.05 0.03 -0.05 0.00 36 6 0.00 -0.04 -0.09 0.00 -0.01 -0.07 0.00 -0.07 0.00 37 6 0.01 -0.03 -0.07 0.01 0.00 -0.07 0.01 -0.07 0.00 38 6 0.00 -0.04 -0.06 -0.02 -0.01 -0.07 0.00 -0.07 0.01 39 6 0.00 -0.04 -0.08 0.00 -0.01 -0.07 0.00 -0.07 0.01 40 6 0.01 -0.05 0.02 -0.02 -0.01 -0.05 0.02 -0.05 0.01 41 6 0.00 -0.05 0.00 -0.01 -0.01 -0.07 0.01 -0.07 0.01 42 6 0.02 -0.03 0.02 -0.01 0.00 -0.02 0.04 -0.02 0.00 43 6 0.01 -0.06 0.03 -0.01 -0.01 -0.05 0.03 -0.05 0.00 44 6 -0.03 0.04 -0.02 0.01 0.00 0.05 -0.05 0.06 -0.01 45 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.04 0.02 0.00 46 6 -0.01 0.01 -0.02 -0.01 0.01 0.05 -0.05 0.06 0.00 47 6 0.02 0.02 0.03 -0.04 0.00 -0.02 -0.02 -0.02 0.00 48 6 0.02 0.00 0.00 -0.04 0.00 0.01 -0.03 0.01 0.00 49 6 0.01 0.03 0.04 -0.03 -0.01 -0.05 0.01 -0.05 0.00 50 6 0.02 0.02 0.03 -0.04 0.00 -0.02 -0.01 -0.02 0.00 51 6 0.00 0.06 -0.02 -0.01 -0.01 -0.07 0.01 -0.07 0.01 52 6 0.00 0.04 0.00 -0.03 0.00 -0.05 0.01 -0.05 0.01 53 6 -0.01 0.08 -0.04 -0.01 -0.01 -0.06 0.01 -0.07 0.01 54 6 0.00 0.01 -0.04 -0.01 0.00 -0.06 -0.02 -0.06 0.01 55 6 -0.01 -0.03 -0.06 -0.03 -0.01 -0.05 -0.01 -0.05 0.00 56 6 -0.01 -0.03 -0.07 -0.01 0.00 -0.07 -0.01 -0.07 0.00 57 6 -0.01 -0.02 -0.03 -0.04 0.00 -0.02 0.01 -0.02 0.00 58 6 -0.01 -0.03 -0.06 -0.03 0.00 -0.05 0.00 -0.05 0.00 59 6 0.02 0.00 0.00 -0.03 0.00 0.01 0.04 0.01 0.00 60 6 0.00 -0.02 0.00 -0.03 0.00 -0.02 0.02 -0.02 0.01 61 6 0.03 0.00 0.00 -0.02 0.00 0.01 0.04 0.01 0.00 62 6 0.02 0.02 0.04 0.05 0.00 0.05 -0.01 0.05 0.00 63 6 -0.02 0.00 0.00 0.03 0.00 0.01 -0.04 0.01 0.00 64 6 -0.01 0.03 -0.01 0.05 0.00 0.05 -0.03 0.05 -0.01 65 6 -0.02 -0.03 0.02 0.01 0.00 -0.02 -0.04 -0.02 0.00 66 6 -0.03 0.00 0.00 0.02 0.00 0.01 -0.04 0.01 0.00 67 6 0.00 -0.01 0.03 -0.01 0.00 -0.05 -0.03 -0.04 0.01 68 6 -0.01 -0.02 0.02 -0.01 0.00 -0.02 -0.04 -0.02 0.00 69 6 0.01 0.04 0.08 -0.01 -0.01 -0.06 -0.01 -0.07 0.00 70 6 0.01 0.02 0.05 -0.02 0.00 -0.05 -0.02 -0.05 0.00 71 6 0.00 0.04 0.06 0.00 -0.01 -0.07 0.00 -0.07 0.00 72 6 0.01 0.03 0.07 -0.02 0.00 -0.07 0.00 -0.06 0.00 73 6 0.00 0.06 -0.02 0.01 -0.01 -0.07 -0.01 -0.07 0.01 74 6 0.00 0.05 0.00 0.00 0.00 -0.07 0.00 -0.07 0.01 75 6 0.01 0.06 -0.03 0.00 -0.01 -0.05 -0.03 -0.05 0.01 76 6 0.01 0.08 -0.04 0.01 -0.01 -0.06 -0.01 -0.07 0.01 77 6 0.00 0.01 -0.02 -0.02 0.00 -0.02 -0.04 -0.02 0.00 78 6 0.01 0.03 -0.03 -0.01 0.00 -0.05 -0.03 -0.05 0.00 79 6 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 0.01 0.00 80 6 -0.02 -0.01 -0.03 -0.03 0.00 -0.02 -0.03 -0.02 0.00 81 6 -0.03 0.00 0.00 -0.05 0.00 0.01 -0.01 0.01 0.00 82 6 -0.01 0.04 0.08 0.01 -0.01 -0.06 0.01 -0.07 0.00 83 6 0.00 0.03 0.08 0.00 -0.01 -0.07 0.00 -0.07 0.00 84 6 -0.01 0.03 0.04 0.03 -0.01 -0.05 -0.01 -0.05 0.00 85 6 -0.01 0.03 0.07 0.02 0.00 -0.07 0.00 -0.06 0.00 86 6 0.01 0.03 -0.01 0.03 0.00 -0.02 -0.03 -0.02 0.00 87 6 0.00 0.04 0.00 0.03 0.00 -0.05 -0.01 -0.05 0.01 88 6 0.02 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 0.00 89 6 0.02 0.04 -0.02 0.02 -0.01 -0.02 -0.04 -0.02 0.00 90 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 0.00 91 6 -0.02 0.02 0.03 0.04 0.00 -0.02 0.02 -0.02 0.00 92 6 -0.01 0.02 0.05 0.02 0.00 -0.05 0.02 -0.05 0.00 93 6 -0.01 0.00 0.00 0.05 0.00 0.01 -0.01 0.01 0.00 94 6 -0.02 0.02 0.03 0.04 0.00 -0.02 0.01 -0.02 0.00 95 6 0.00 0.00 0.00 0.04 0.00 0.01 -0.02 0.01 0.00 96 6 0.00 0.00 0.00 0.02 0.00 0.01 0.04 0.02 0.00 97 6 0.01 -0.02 0.02 0.01 0.00 -0.02 0.04 -0.02 0.00 98 6 -0.02 0.00 0.00 0.04 0.00 0.01 0.03 0.01 0.00 99 6 0.00 -0.02 0.02 -0.02 0.01 0.05 -0.05 0.06 0.00 100 6 -0.02 0.02 0.04 -0.04 0.01 0.05 -0.04 0.05 0.00 101 6 -0.02 0.02 0.04 -0.05 0.00 0.05 0.01 0.05 0.00 102 6 0.01 0.03 -0.01 -0.05 0.00 0.05 0.03 0.05 -0.01 103 6 0.03 0.04 -0.02 -0.01 0.00 0.05 0.05 0.06 -0.01 104 6 0.01 0.01 -0.02 0.01 0.01 0.05 0.05 0.06 0.00 105 6 -0.02 -0.01 -0.03 0.05 0.01 0.05 0.02 0.05 0.00 106 6 -0.02 -0.01 -0.03 0.05 0.01 0.05 0.01 0.04 -0.01 107 6 0.01 -0.02 0.00 0.04 0.00 0.05 -0.04 0.05 -0.01 108 6 0.03 -0.04 0.01 0.02 0.00 0.05 -0.05 0.06 -0.01 109 6 -0.03 0.10 -0.06 0.05 -0.01 0.09 -0.05 0.10 -0.03 110 1 -0.03 0.15 -0.10 0.05 -0.03 0.12 -0.05 0.14 -0.06 111 6 0.04 0.05 0.12 0.06 0.02 0.11 0.01 0.07 0.00 112 1 0.04 0.08 0.19 0.07 0.04 0.16 0.00 0.10 0.01 113 6 -0.04 0.10 -0.06 0.03 -0.02 0.09 -0.06 0.10 -0.03 114 1 -0.05 0.16 -0.10 0.02 -0.03 0.12 -0.07 0.14 -0.05 115 6 0.01 -0.02 -0.05 -0.03 0.04 0.09 -0.06 0.10 0.01 116 1 0.00 -0.04 -0.07 -0.03 0.06 0.12 -0.06 0.14 0.03 117 6 0.02 -0.03 -0.06 -0.05 0.03 0.09 -0.04 0.10 0.01 118 1 0.03 -0.06 -0.09 -0.06 0.05 0.12 -0.04 0.14 0.03 119 6 0.02 -0.02 -0.05 -0.06 0.00 0.11 0.01 0.07 -0.02 120 1 0.03 -0.03 -0.07 -0.07 -0.01 0.16 0.00 0.09 -0.03 121 6 0.00 -0.03 -0.03 -0.06 0.00 0.11 0.03 0.07 -0.02 122 1 -0.01 -0.04 -0.04 -0.06 -0.01 0.16 0.04 0.09 -0.02 123 6 -0.03 -0.10 0.03 -0.01 0.01 0.07 0.06 0.12 -0.01 124 1 -0.04 -0.16 0.05 -0.02 0.01 0.09 0.07 0.18 -0.02 125 6 -0.02 -0.09 0.03 0.01 0.01 0.07 0.06 0.12 -0.01 126 1 -0.02 -0.14 0.04 0.02 0.01 0.09 0.07 0.18 -0.01 127 6 0.04 0.06 0.12 0.06 0.02 0.11 0.03 0.08 0.00 128 1 0.05 0.09 0.19 0.06 0.04 0.16 0.04 0.09 0.01 129 6 0.02 -0.09 0.03 -0.01 0.01 0.07 -0.06 0.12 -0.01 130 1 0.02 -0.14 0.04 -0.02 0.01 0.09 -0.07 0.18 -0.01 131 6 -0.02 -0.02 -0.05 0.06 0.00 0.11 -0.01 0.07 -0.02 132 1 -0.03 -0.03 -0.07 0.07 -0.01 0.16 0.00 0.09 -0.03 133 6 -0.04 0.06 0.12 -0.06 0.02 0.11 -0.03 0.08 0.00 134 1 -0.05 0.09 0.19 -0.06 0.04 0.16 -0.04 0.09 0.01 135 6 -0.02 -0.03 -0.06 0.05 0.03 0.09 0.04 0.10 0.01 136 1 -0.03 -0.06 -0.09 0.06 0.05 0.12 0.04 0.14 0.03 137 6 -0.04 0.05 0.12 -0.06 0.02 0.11 -0.01 0.07 0.00 138 1 -0.04 0.08 0.19 -0.07 0.04 0.16 0.00 0.10 0.01 139 6 -0.01 -0.02 -0.05 0.03 0.04 0.09 0.06 0.10 0.01 140 1 0.00 -0.04 -0.07 0.03 0.06 0.12 0.06 0.14 0.03 141 6 0.03 0.10 -0.06 -0.05 -0.01 0.09 0.05 0.10 -0.03 142 1 0.03 0.15 -0.10 -0.05 -0.03 0.12 0.05 0.14 -0.06 143 6 0.04 0.10 -0.06 -0.03 -0.02 0.09 0.06 0.10 -0.03 144 1 0.05 0.16 -0.10 -0.02 -0.03 0.12 0.07 0.14 -0.05 145 6 0.03 -0.10 0.03 0.01 0.01 0.07 -0.06 0.12 -0.01 146 1 0.04 -0.16 0.05 0.02 0.01 0.09 -0.07 0.18 -0.02 147 6 0.00 -0.03 -0.03 0.06 0.00 0.11 -0.03 0.07 -0.02 148 1 0.01 -0.04 -0.04 0.06 -0.01 0.16 -0.04 0.09 -0.02 149 6 0.00 0.09 -0.05 0.00 -0.01 -0.07 0.00 -0.07 0.01 150 6 0.00 0.03 -0.03 0.00 -0.01 -0.07 0.00 -0.06 0.01 151 1 0.00 0.03 0.02 0.00 0.00 -0.08 0.00 -0.06 -0.01 152 1 0.00 0.07 0.01 0.00 -0.01 -0.08 0.00 -0.08 -0.01 10 11 12 A A A Frequencies -- 138.2945 148.4387 149.1371 Red. masses -- 8.9309 5.4616 5.3902 Frc consts -- 0.1006 0.0709 0.0706 IR Inten -- 0.2445 0.0407 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.10 0.00 -0.06 -0.02 0.01 0.01 -0.01 2 6 -0.01 -0.06 0.06 0.01 -0.05 -0.02 -0.02 -0.01 0.01 3 6 -0.01 -0.06 0.07 0.01 -0.05 -0.02 -0.01 -0.03 -0.04 4 6 0.00 -0.06 0.00 0.01 -0.04 0.02 0.00 0.01 0.07 5 6 -0.01 -0.08 0.02 0.01 -0.03 0.02 -0.01 0.00 0.05 6 6 0.00 -0.03 -0.03 0.00 -0.04 0.04 0.00 0.02 0.03 7 6 0.00 -0.05 -0.03 0.00 -0.04 0.04 0.00 0.01 0.05 8 6 0.00 0.00 -0.03 0.00 -0.01 0.02 -0.01 0.03 0.00 9 6 0.00 -0.01 -0.05 0.00 -0.03 0.03 0.00 0.05 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 -0.03 0.00 0.01 0.01 -0.01 0.03 0.00 12 6 0.01 0.07 0.07 -0.01 0.05 -0.03 -0.01 -0.03 0.04 13 6 0.00 0.02 0.09 0.00 0.03 -0.03 0.02 -0.03 0.00 14 6 0.00 0.04 0.09 0.00 0.06 -0.03 0.01 0.01 0.00 15 6 0.00 -0.02 0.07 0.00 -0.05 -0.04 0.00 -0.05 0.01 16 6 0.00 -0.01 0.09 0.00 -0.04 -0.03 0.01 -0.03 0.00 17 6 0.00 -0.03 0.04 0.00 -0.05 -0.03 0.00 0.00 0.04 18 6 -0.01 -0.04 0.06 0.00 -0.06 -0.04 -0.01 -0.02 0.02 19 6 0.00 -0.02 0.00 0.01 -0.02 0.01 0.01 0.01 0.04 20 6 -0.01 -0.04 0.02 0.00 -0.03 0.00 0.00 0.01 0.06 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.02 -0.01 0.01 -0.02 0.02 0.01 0.01 0.02 23 6 0.00 0.00 0.03 0.00 0.01 -0.02 -0.01 -0.03 0.00 24 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 -0.01 0.05 0.00 -0.04 -0.02 0.00 -0.04 0.01 26 6 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.01 -0.03 0.00 27 6 0.00 0.08 -0.06 0.01 0.01 0.01 0.01 -0.04 -0.06 28 6 0.01 0.08 0.00 -0.01 0.03 0.01 -0.01 -0.02 -0.05 29 6 0.00 0.09 -0.02 -0.01 0.02 0.06 -0.01 -0.02 -0.03 30 6 0.00 0.04 0.05 0.00 0.06 -0.06 0.00 -0.03 -0.02 31 6 0.00 0.07 0.04 -0.01 0.05 -0.03 -0.01 -0.02 -0.01 32 6 0.00 0.00 0.06 0.00 0.02 -0.03 0.00 -0.05 0.00 33 6 0.00 0.02 0.07 0.00 0.05 -0.04 0.00 -0.05 0.00 34 6 0.00 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 -0.02 0.00 35 6 0.00 -0.01 0.06 0.00 -0.03 -0.03 0.00 -0.05 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 6 0.00 -0.01 0.03 -0.01 -0.03 -0.02 0.00 -0.01 0.02 38 6 0.00 0.02 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.04 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 6 0.00 0.03 0.03 0.00 0.04 -0.04 0.00 -0.02 -0.03 41 6 0.00 0.02 0.01 0.01 0.02 -0.02 0.01 -0.01 -0.02 42 6 0.00 0.01 0.07 0.00 0.01 -0.03 0.00 -0.07 0.00 43 6 0.00 0.01 0.05 0.00 0.03 -0.03 0.00 -0.05 0.00 44 6 0.00 -0.03 -0.09 -0.01 0.02 -0.02 0.00 0.07 0.00 45 6 0.00 0.03 -0.08 0.02 0.01 0.01 0.00 0.05 -0.01 46 6 0.00 0.02 -0.09 0.01 -0.02 -0.02 0.00 0.06 0.00 47 6 0.00 0.05 -0.04 0.00 0.05 0.04 0.01 0.00 -0.05 48 6 0.00 0.06 -0.06 0.01 0.03 0.02 0.01 -0.01 -0.04 49 6 0.01 0.04 0.00 0.00 0.03 -0.01 0.00 -0.01 -0.06 50 6 0.00 0.06 -0.02 -0.01 0.04 0.01 0.00 -0.01 -0.07 51 6 0.00 0.01 0.02 0.01 0.03 -0.03 0.00 -0.01 -0.01 52 6 0.00 0.04 0.03 0.00 0.04 -0.04 0.00 -0.01 -0.03 53 6 0.00 0.00 0.03 0.01 0.02 -0.02 0.00 -0.03 0.00 54 6 0.00 0.01 -0.03 -0.01 0.03 0.02 -0.01 0.02 0.00 55 6 0.00 0.03 -0.04 0.00 0.05 0.03 0.00 0.00 -0.04 56 6 0.00 0.01 -0.03 -0.01 0.03 0.02 0.00 0.01 -0.02 57 6 0.00 0.06 0.00 0.01 0.04 -0.02 0.00 -0.01 -0.07 58 6 -0.01 0.04 -0.02 0.00 0.03 0.00 0.00 -0.01 -0.06 59 6 0.00 0.06 0.05 -0.01 0.03 -0.03 0.01 -0.01 -0.04 60 6 0.00 0.05 0.03 0.00 0.04 -0.04 0.00 -0.01 -0.05 61 6 0.00 0.04 0.08 -0.01 0.01 -0.01 0.00 -0.06 0.00 62 6 0.00 -0.10 -0.01 0.01 -0.01 0.06 -0.01 -0.01 0.04 63 6 0.00 -0.06 -0.05 -0.01 -0.03 0.03 0.01 0.01 0.04 64 6 0.00 -0.09 -0.04 -0.01 0.00 0.01 0.01 -0.02 0.07 65 6 0.00 -0.01 -0.07 0.00 -0.01 0.03 0.00 0.07 0.00 66 6 0.00 -0.04 -0.08 -0.01 -0.01 0.01 0.00 0.06 0.00 67 6 0.00 0.01 -0.05 0.00 0.04 0.02 0.00 0.04 -0.01 68 6 0.00 0.01 -0.07 0.00 0.02 0.02 0.00 0.07 0.00 69 6 0.01 0.02 -0.02 -0.01 0.03 0.02 0.01 0.00 -0.02 70 6 0.00 0.03 -0.04 0.00 0.05 0.03 0.00 0.01 -0.03 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 72 6 0.00 0.02 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.03 73 6 0.00 -0.01 -0.02 0.01 -0.03 0.03 0.00 0.01 0.01 74 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 -0.06 0.00 -0.02 0.03 0.00 0.05 0.00 76 6 0.00 0.00 -0.03 0.01 -0.02 0.02 0.00 0.03 0.00 77 6 0.00 0.02 -0.07 0.00 0.05 0.04 0.00 0.05 -0.01 78 6 0.00 0.01 -0.06 0.00 0.03 0.03 0.00 0.05 0.00 79 6 -0.01 0.06 -0.06 0.01 0.05 0.02 -0.02 0.01 -0.01 80 6 -0.01 0.04 -0.06 0.00 0.06 0.04 -0.01 0.02 -0.02 81 6 -0.01 0.08 -0.02 0.01 0.03 -0.02 -0.01 0.00 -0.05 82 6 0.01 -0.02 0.02 -0.01 -0.03 -0.02 0.01 0.00 0.02 83 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 84 6 0.01 -0.04 0.00 0.00 -0.03 0.01 0.00 0.01 0.06 85 6 0.00 -0.02 0.01 -0.01 -0.02 0.00 0.01 0.00 0.03 86 6 0.00 -0.04 -0.05 0.00 -0.06 0.06 0.00 0.03 0.02 87 6 0.00 -0.04 -0.03 0.00 -0.04 0.04 0.00 0.01 0.03 88 6 0.00 -0.02 -0.09 0.00 -0.03 0.03 0.02 0.03 0.00 89 6 0.00 -0.02 -0.07 0.00 -0.05 0.04 0.00 0.05 0.00 90 6 0.00 0.01 -0.09 0.00 0.04 0.03 0.01 0.03 0.00 91 6 0.00 -0.05 0.04 0.00 -0.05 -0.04 0.01 0.00 0.05 92 6 0.00 -0.03 0.04 0.00 -0.05 -0.03 0.00 -0.01 0.03 93 6 0.01 -0.08 0.00 -0.01 -0.03 -0.01 -0.01 0.02 0.05 94 6 0.00 -0.06 0.02 -0.01 -0.04 -0.01 0.00 0.01 0.07 95 6 0.00 -0.07 -0.04 -0.01 -0.05 0.03 -0.01 0.02 0.01 96 6 0.00 -0.03 0.08 0.02 -0.01 -0.01 0.00 -0.05 0.01 97 6 0.00 -0.01 0.07 0.00 -0.02 -0.02 0.00 -0.07 0.00 98 6 0.00 -0.06 0.06 0.01 -0.03 -0.02 0.01 0.01 0.04 99 6 0.00 0.03 -0.10 0.00 0.06 0.02 0.01 -0.01 0.01 100 6 -0.01 0.06 -0.07 0.01 0.05 0.02 -0.01 0.03 0.04 101 6 0.00 0.10 0.01 0.01 0.01 -0.06 -0.01 0.01 -0.04 102 6 0.00 0.09 0.04 -0.01 0.00 -0.01 0.01 0.02 -0.07 103 6 0.00 0.03 0.09 -0.01 -0.02 0.02 0.00 -0.07 0.00 104 6 0.00 -0.02 0.09 0.01 0.02 0.02 0.00 -0.06 0.00 105 6 0.00 -0.08 0.06 0.01 -0.01 -0.01 0.01 0.04 0.06 106 6 0.00 -0.09 0.02 -0.01 -0.02 -0.06 -0.01 0.02 0.03 107 6 0.01 -0.07 -0.07 -0.01 -0.05 0.03 -0.01 0.03 -0.04 108 6 0.00 -0.04 -0.09 0.00 -0.06 0.03 0.01 -0.01 0.00 109 6 0.00 -0.10 -0.05 -0.03 0.08 -0.07 0.01 -0.03 0.07 110 1 0.00 -0.13 -0.03 -0.04 0.14 -0.13 0.02 -0.08 0.11 111 6 -0.01 -0.11 0.00 0.02 0.01 0.10 -0.03 -0.04 -0.07 112 1 -0.01 -0.13 -0.03 0.03 0.04 0.18 -0.04 -0.06 -0.14 113 6 0.01 -0.07 -0.08 -0.03 0.10 -0.09 0.01 0.02 0.03 114 1 0.01 -0.07 -0.08 -0.04 0.18 -0.15 0.01 0.01 0.03 115 6 0.00 0.06 -0.09 0.03 -0.11 -0.07 0.01 0.01 -0.02 116 1 -0.01 0.06 -0.09 0.04 -0.21 -0.13 0.01 0.00 -0.02 117 6 0.00 0.09 -0.07 0.03 -0.09 -0.06 0.01 -0.05 -0.06 118 1 0.00 0.11 -0.06 0.04 -0.17 -0.11 0.02 -0.10 -0.09 119 6 0.00 0.11 -0.01 -0.02 0.01 0.11 -0.03 -0.04 0.07 120 1 0.00 0.12 -0.03 -0.03 -0.01 0.19 -0.03 -0.05 0.14 121 6 0.01 0.10 0.04 -0.02 0.02 0.05 -0.03 -0.05 0.11 122 1 0.01 0.10 0.05 -0.03 0.00 0.09 -0.04 -0.07 0.21 123 6 0.00 0.03 0.10 0.00 0.04 -0.02 0.03 0.12 -0.01 124 1 0.00 0.06 0.10 0.00 0.07 -0.02 0.04 0.23 -0.03 125 6 0.00 0.00 0.10 0.00 -0.04 -0.01 0.03 0.13 -0.01 126 1 0.00 0.00 0.11 0.00 -0.06 -0.01 0.04 0.23 -0.02 127 6 -0.01 -0.10 0.04 0.02 -0.01 0.05 -0.03 -0.06 -0.11 128 1 -0.01 -0.10 0.04 0.03 0.01 0.09 -0.04 -0.10 -0.21 129 6 0.00 0.00 -0.10 0.00 0.04 0.01 0.03 -0.12 0.01 130 1 0.00 0.00 -0.11 0.00 0.06 0.01 0.04 -0.23 0.02 131 6 0.00 -0.11 0.01 -0.02 -0.01 -0.11 -0.03 0.04 -0.07 132 1 0.00 -0.12 0.03 -0.03 0.01 -0.19 -0.03 0.05 -0.14 133 6 -0.01 0.10 -0.04 0.02 0.01 -0.05 -0.03 0.06 0.11 134 1 -0.01 0.10 -0.04 0.03 -0.01 -0.09 -0.04 0.10 0.21 135 6 0.00 -0.09 0.07 0.03 0.09 0.06 0.01 0.05 0.06 136 1 0.00 -0.11 0.06 0.04 0.17 0.11 0.02 0.10 0.09 137 6 -0.01 0.11 0.00 0.02 -0.01 -0.10 -0.03 0.04 0.07 138 1 -0.01 0.13 0.03 0.03 -0.04 -0.18 -0.04 0.06 0.14 139 6 0.00 -0.06 0.09 0.03 0.11 0.07 0.01 -0.01 0.02 140 1 -0.01 -0.06 0.09 0.04 0.21 0.13 0.01 0.00 0.02 141 6 0.00 0.10 0.05 -0.03 -0.08 0.07 0.01 0.03 -0.07 142 1 0.00 0.13 0.03 -0.04 -0.14 0.13 0.02 0.08 -0.11 143 6 0.01 0.07 0.08 -0.03 -0.10 0.09 0.01 -0.02 -0.03 144 1 0.01 0.07 0.08 -0.04 -0.18 0.15 0.01 -0.01 -0.03 145 6 0.00 -0.03 -0.10 0.00 -0.04 0.02 0.03 -0.12 0.01 146 1 0.00 -0.06 -0.10 0.00 -0.07 0.02 0.04 -0.23 0.03 147 6 0.01 -0.10 -0.04 -0.02 -0.02 -0.05 -0.03 0.05 -0.11 148 1 0.01 -0.10 -0.05 -0.03 0.00 -0.09 -0.04 0.07 -0.21 149 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 150 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 151 1 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 152 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 13 14 15 A A A Frequencies -- 170.5402 170.8202 185.9771 Red. masses -- 6.2257 6.2544 9.2543 Frc consts -- 0.1067 0.1075 0.1886 IR Inten -- 0.1859 0.0204 0.0443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 -0.06 0.00 0.04 0.01 -0.03 -0.04 0.00 2 6 -0.01 -0.05 -0.02 0.00 -0.02 -0.02 -0.07 0.02 0.09 3 6 -0.02 -0.10 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 0.02 4 6 0.02 -0.01 0.04 0.01 -0.01 0.01 -0.06 0.02 0.11 5 6 0.01 -0.01 0.06 0.00 -0.01 0.01 -0.07 0.02 0.11 6 6 0.01 0.01 -0.02 0.00 -0.02 0.01 -0.05 0.03 0.04 7 6 0.01 0.00 0.03 0.01 -0.01 0.03 -0.05 0.03 0.06 8 6 0.00 0.01 -0.02 -0.01 -0.03 0.01 -0.02 0.01 0.02 9 6 0.00 0.02 -0.02 -0.01 -0.01 0.01 -0.02 0.02 0.03 10 6 0.00 -0.04 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 11 6 0.00 -0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.01 0.02 12 6 0.02 0.06 -0.04 -0.02 -0.07 0.08 0.08 0.04 -0.02 13 6 0.01 0.05 -0.04 -0.01 0.00 0.01 0.04 -0.02 0.04 14 6 0.02 0.10 -0.07 -0.01 -0.03 0.04 0.06 0.02 -0.01 15 6 -0.02 -0.03 -0.02 0.00 0.02 0.00 -0.02 -0.02 0.07 16 6 -0.01 -0.04 -0.04 0.00 0.03 0.01 -0.01 -0.04 0.04 17 6 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.03 0.11 18 6 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 -0.05 0.02 0.10 19 6 0.01 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0.09 0.10 -0.05 0.06 148 1 0.00 0.03 0.08 0.03 -0.12 0.17 0.10 -0.07 0.13 149 6 0.00 0.00 0.02 0.00 0.05 -0.02 0.03 0.00 0.00 150 6 0.00 0.03 0.02 0.00 0.03 -0.01 -0.02 0.00 0.00 151 1 0.00 0.01 0.01 0.00 0.03 0.02 -0.06 0.00 0.00 152 1 0.00 0.02 0.02 0.00 0.05 0.01 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 191.4915 192.2637 194.4296 Red. masses -- 8.7866 8.9413 9.2616 Frc consts -- 0.1898 0.1947 0.2063 IR Inten -- 0.0049 0.0597 0.2026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 -0.01 -0.10 -0.06 -0.09 0.02 -0.01 2 6 0.00 -0.06 -0.07 0.01 0.01 0.03 -0.05 0.05 -0.01 3 6 -0.01 -0.09 -0.07 0.00 -0.05 -0.03 -0.07 0.01 -0.02 4 6 0.02 -0.03 -0.02 0.03 0.04 0.03 0.00 0.07 0.00 5 6 0.02 -0.03 -0.01 0.03 0.03 0.07 -0.01 0.05 0.01 6 6 0.00 -0.03 -0.01 0.01 0.08 -0.10 0.03 0.07 -0.02 7 6 0.01 -0.03 0.01 0.03 0.07 -0.08 0.04 0.07 -0.01 8 6 -0.02 -0.02 -0.01 0.00 0.03 -0.05 0.04 0.04 -0.01 9 6 -0.02 -0.03 -0.02 0.00 0.08 -0.09 0.05 0.07 -0.01 10 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 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-0.03 -0.02 86 6 0.02 0.03 -0.10 0.00 0.00 0.03 -0.04 -0.07 -0.02 87 6 0.00 0.04 -0.12 -0.01 0.03 0.01 -0.03 -0.05 -0.03 88 6 0.01 -0.09 0.01 0.01 0.00 0.04 -0.08 -0.10 0.01 89 6 0.02 -0.06 -0.02 0.01 0.01 0.03 -0.06 -0.11 0.00 90 6 0.00 -0.06 0.01 0.00 0.07 0.03 -0.08 -0.09 0.00 91 6 0.00 0.09 0.02 -0.04 0.05 0.06 0.04 -0.05 -0.01 92 6 0.00 0.09 0.02 -0.02 0.07 0.08 0.04 -0.04 0.00 93 6 0.03 0.04 -0.10 -0.04 0.00 -0.03 0.00 -0.05 -0.04 94 6 0.01 0.05 -0.08 -0.05 0.03 0.00 0.01 -0.06 -0.03 95 6 0.03 0.05 -0.11 -0.01 -0.01 0.04 -0.03 -0.05 -0.03 96 6 -0.04 0.05 0.02 -0.02 0.09 0.07 0.07 -0.06 0.00 97 6 -0.04 0.06 0.02 0.00 0.06 0.08 0.06 -0.07 0.00 98 6 -0.01 0.09 0.06 -0.05 0.05 0.05 0.05 -0.04 0.01 99 6 -0.01 0.03 0.03 -0.01 0.10 0.06 -0.09 -0.02 0.01 100 6 -0.01 0.09 0.07 0.00 0.05 0.03 -0.07 -0.01 0.02 101 6 0.03 0.03 -0.09 0.04 -0.01 -0.06 0.01 -0.02 -0.02 102 6 0.02 0.04 -0.11 0.05 -0.03 0.03 0.05 -0.02 -0.03 103 6 -0.06 -0.11 0.02 0.03 0.00 0.03 0.07 -0.06 0.01 104 6 -0.06 -0.07 0.01 0.00 0.08 0.03 0.07 -0.05 0.00 105 6 0.01 0.06 0.08 -0.07 -0.01 -0.05 0.05 -0.01 0.02 106 6 0.03 0.03 0.00 -0.07 -0.03 -0.09 0.02 -0.03 -0.01 107 6 0.03 0.02 -0.04 0.01 -0.07 0.08 -0.04 -0.04 0.00 108 6 0.02 -0.05 0.02 0.02 -0.07 0.08 -0.07 -0.05 0.01 109 6 0.00 0.01 0.09 0.06 0.00 -0.01 0.07 -0.02 0.05 110 1 0.01 0.00 0.13 0.06 -0.03 0.02 0.07 -0.08 0.08 111 6 0.03 -0.04 0.08 0.03 -0.01 0.07 -0.02 -0.02 0.00 112 1 0.04 -0.03 0.14 0.04 -0.02 0.09 0.00 -0.05 0.00 113 6 -0.04 0.12 0.00 0.05 -0.01 0.00 0.08 0.01 0.02 114 1 -0.06 0.18 -0.02 0.05 -0.04 0.04 0.09 -0.02 0.03 115 6 -0.05 0.07 -0.03 -0.03 -0.06 0.02 0.08 -0.02 -0.03 116 1 -0.07 0.13 -0.01 -0.02 -0.06 0.05 0.09 -0.06 -0.04 117 6 -0.02 -0.02 -0.08 -0.07 0.01 0.06 0.07 -0.04 -0.04 118 1 -0.01 -0.01 -0.10 -0.08 0.06 0.11 0.07 -0.09 -0.06 119 6 0.04 -0.01 -0.02 -0.05 0.05 0.10 0.01 0.00 0.01 120 1 0.04 0.01 -0.07 -0.07 0.06 0.17 0.02 -0.02 0.00 121 6 0.04 -0.02 0.01 -0.01 0.08 -0.02 -0.03 0.00 0.00 122 1 0.04 -0.01 -0.02 0.00 0.11 -0.05 -0.04 -0.02 -0.02 123 6 0.01 0.05 -0.03 0.02 0.05 -0.07 -0.10 -0.03 -0.01 124 1 0.01 0.06 -0.05 0.03 0.10 -0.08 -0.10 -0.10 -0.01 125 6 -0.01 0.00 -0.03 0.00 -0.08 -0.07 -0.11 -0.05 -0.01 126 1 -0.01 -0.03 -0.04 0.00 -0.12 -0.07 -0.12 -0.13 -0.01 127 6 0.01 -0.09 -0.04 0.01 -0.04 0.00 -0.06 -0.03 -0.02 128 1 0.00 -0.11 -0.05 0.00 -0.06 -0.02 -0.07 -0.07 -0.04 129 6 -0.01 0.00 0.03 0.00 0.08 0.07 -0.11 0.05 0.01 130 1 -0.01 0.03 0.04 0.00 0.12 0.07 -0.12 0.13 0.01 131 6 0.04 0.01 0.02 -0.05 -0.05 -0.10 0.01 0.00 -0.01 132 1 0.04 -0.01 0.07 -0.07 -0.06 -0.17 0.02 0.02 0.00 133 6 0.01 0.09 0.04 0.01 0.04 0.00 -0.06 0.03 0.02 134 1 0.00 0.11 0.05 0.00 0.06 0.02 -0.07 0.07 0.04 135 6 -0.02 0.02 0.08 -0.07 -0.01 -0.06 0.07 0.04 0.04 136 1 -0.01 0.01 0.10 -0.08 -0.06 -0.11 0.07 0.09 0.06 137 6 0.03 0.04 -0.08 0.03 0.01 -0.07 -0.02 0.02 0.00 138 1 0.04 0.03 -0.14 0.04 0.02 -0.09 0.00 0.05 0.00 139 6 -0.05 -0.07 0.03 -0.03 0.06 -0.02 0.08 0.02 0.03 140 1 -0.07 -0.13 0.01 -0.02 0.06 -0.05 0.09 0.05 0.04 141 6 0.00 -0.01 -0.09 0.06 0.00 0.01 0.07 0.02 -0.05 142 1 0.01 0.00 -0.13 0.06 0.03 -0.02 0.07 0.08 -0.08 143 6 -0.04 -0.12 0.00 0.05 0.01 0.00 0.08 -0.01 -0.02 144 1 -0.06 -0.18 0.02 0.05 0.04 -0.04 0.09 0.02 -0.03 145 6 0.01 -0.05 0.03 0.02 -0.05 0.07 -0.10 0.03 0.01 146 1 0.01 -0.06 0.05 0.03 -0.10 0.08 -0.10 0.10 0.01 147 6 0.04 0.02 -0.01 -0.01 -0.08 0.02 -0.03 0.00 0.00 148 1 0.04 0.01 0.02 0.00 -0.11 0.05 -0.04 0.02 0.02 149 6 0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 150 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 151 1 0.06 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 152 1 0.06 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 194.9803 199.2035 211.9969 Red. masses -- 10.4401 10.1607 4.8014 Frc consts -- 0.2338 0.2376 0.1271 IR Inten -- 1.1391 0.0729 0.0253 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.00 0.02 0.00 0.04 -0.01 0.00 2 6 0.00 0.01 0.05 0.01 -0.03 -0.06 0.04 0.01 0.01 3 6 0.01 0.01 0.02 0.02 0.00 -0.02 0.04 -0.01 -0.01 4 6 -0.01 0.02 0.09 -0.01 -0.02 0.04 0.02 0.01 0.02 5 6 -0.01 0.02 0.07 0.00 -0.02 -0.03 0.02 0.00 0.00 6 6 0.00 0.07 -0.07 0.00 -0.02 0.09 0.00 0.01 0.01 7 6 0.00 0.05 -0.03 -0.01 -0.03 0.08 0.00 0.01 0.01 8 6 0.00 0.02 -0.05 0.01 0.16 -0.03 -0.03 0.01 0.01 9 6 0.00 0.07 -0.07 0.01 0.09 -0.01 -0.02 0.01 0.01 10 6 0.00 -0.14 -0.04 0.00 0.05 -0.04 -0.04 0.00 0.00 11 6 0.00 -0.12 -0.04 0.01 0.12 -0.02 -0.04 0.01 0.01 12 6 -0.01 -0.01 0.00 0.01 0.00 0.02 0.01 0.01 -0.02 13 6 0.00 -0.01 -0.01 -0.01 0.08 -0.01 0.02 0.01 0.00 14 6 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.03 0.01 15 6 0.02 -0.10 -0.03 0.00 0.03 -0.03 0.04 0.02 0.01 16 6 0.02 -0.05 -0.01 -0.01 0.07 -0.01 0.04 0.02 0.00 17 6 0.00 -0.01 0.06 0.01 -0.09 -0.11 0.04 0.02 0.01 18 6 0.01 -0.03 0.02 0.01 -0.06 -0.09 0.04 0.02 0.02 19 6 0.00 0.01 0.12 -0.01 -0.04 0.11 0.02 0.01 0.01 20 6 0.00 0.02 0.13 0.00 -0.04 0.01 0.03 0.01 0.02 21 6 0.00 0.07 -0.07 0.00 -0.02 0.12 0.00 0.00 0.00 22 6 0.00 0.04 -0.02 -0.01 -0.05 0.16 0.00 0.01 0.00 23 6 0.00 0.02 -0.05 -0.01 0.16 -0.03 -0.03 -0.01 -0.01 24 6 0.00 0.07 -0.07 0.00 0.12 0.00 -0.02 0.00 0.00 25 6 0.00 -0.13 -0.04 0.00 0.03 -0.04 -0.04 -0.02 -0.01 26 6 0.00 -0.12 -0.04 -0.01 0.12 -0.02 -0.04 -0.01 -0.01 27 6 0.00 -0.01 -0.01 -0.02 -0.02 0.00 -0.04 -0.02 -0.02 28 6 0.01 0.00 0.05 0.00 -0.02 0.07 -0.02 0.00 0.01 29 6 0.02 -0.01 0.01 0.00 -0.01 0.02 -0.03 0.00 0.00 30 6 -0.01 0.05 -0.04 0.00 -0.02 0.08 0.00 0.01 0.01 31 6 0.00 0.00 0.00 0.01 -0.02 0.08 0.00 0.01 0.00 32 6 0.00 0.04 -0.06 0.00 0.12 -0.03 0.02 0.02 0.00 33 6 -0.01 0.04 -0.04 -0.01 0.07 0.00 0.02 0.02 0.00 34 6 0.02 -0.16 -0.07 0.01 -0.01 -0.04 0.04 0.01 0.01 35 6 0.01 -0.12 -0.05 0.00 0.07 -0.02 0.04 0.02 0.01 36 6 0.00 -0.02 0.06 0.00 -0.11 -0.10 0.04 0.00 0.00 37 6 0.01 -0.06 0.01 0.01 -0.10 -0.11 0.04 0.01 0.01 38 6 0.00 0.01 0.12 0.01 -0.04 0.11 0.02 -0.01 -0.01 39 6 0.00 0.01 0.15 0.00 -0.05 0.05 0.03 0.00 0.00 40 6 0.00 0.07 -0.07 0.00 -0.02 0.09 0.00 -0.01 -0.01 41 6 0.00 0.04 -0.02 0.01 -0.05 0.16 0.00 -0.01 0.00 42 6 0.00 0.03 -0.05 -0.02 0.08 -0.02 -0.03 -0.01 -0.01 43 6 0.00 0.07 -0.07 -0.01 0.09 -0.01 -0.02 -0.01 -0.01 44 6 0.01 0.01 -0.02 0.02 -0.01 0.00 -0.03 0.01 0.00 45 6 -0.01 -0.07 -0.03 0.00 -0.02 -0.02 -0.04 0.01 0.01 46 6 -0.01 -0.02 -0.01 0.01 -0.02 0.00 -0.04 -0.02 -0.01 47 6 0.01 -0.02 0.02 -0.01 -0.07 -0.07 -0.04 0.02 0.02 48 6 0.00 -0.05 -0.02 -0.01 -0.05 -0.04 -0.04 0.01 0.01 49 6 0.01 0.02 0.11 0.00 -0.03 0.07 -0.02 0.01 0.01 50 6 0.01 0.00 0.09 0.00 -0.03 0.02 -0.03 0.01 0.01 51 6 -0.01 0.12 -0.10 0.00 -0.03 0.09 0.00 0.01 0.01 52 6 0.00 0.05 -0.02 0.00 -0.05 0.12 0.00 0.01 0.01 53 6 -0.01 0.14 -0.11 0.00 0.08 -0.01 0.02 0.01 0.00 54 6 -0.02 -0.16 -0.07 -0.01 -0.01 -0.04 0.04 -0.01 -0.01 55 6 0.00 -0.01 0.06 -0.01 -0.09 -0.11 0.04 -0.02 -0.01 56 6 -0.01 -0.06 0.01 -0.01 -0.10 -0.11 0.04 -0.01 -0.01 57 6 0.01 0.02 0.09 0.01 -0.02 0.04 0.02 -0.01 -0.02 58 6 0.00 0.02 0.13 0.00 -0.04 0.01 0.03 -0.01 -0.02 59 6 -0.01 0.06 -0.05 0.01 -0.01 0.02 0.00 0.00 -0.01 60 6 0.00 0.05 -0.03 0.01 -0.03 0.08 0.00 -0.01 -0.01 61 6 -0.01 0.05 -0.05 -0.01 0.02 -0.01 -0.02 -0.01 0.00 62 6 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.02 0.00 -0.03 63 6 0.01 0.06 -0.05 -0.01 -0.01 0.02 0.00 0.00 0.01 64 6 0.01 0.02 -0.02 -0.02 0.00 -0.01 0.01 -0.01 0.02 65 6 0.00 0.03 -0.05 0.02 0.08 -0.02 -0.03 0.01 0.01 66 6 0.01 0.05 -0.05 0.01 0.02 -0.01 -0.02 0.01 0.00 67 6 0.00 -0.13 -0.04 0.00 0.03 -0.04 -0.04 0.02 0.01 68 6 -0.01 -0.08 -0.04 0.01 0.05 -0.02 -0.04 0.02 0.01 69 6 0.00 0.00 0.07 -0.01 -0.08 -0.13 -0.04 0.01 0.01 70 6 0.00 -0.05 0.00 0.00 -0.08 -0.10 -0.04 0.02 0.02 71 6 0.00 0.04 0.14 0.00 -0.04 0.06 -0.02 0.00 0.00 72 6 0.01 0.03 0.16 0.00 -0.04 -0.01 -0.03 0.01 0.01 73 6 0.01 0.12 -0.10 0.00 -0.03 0.09 0.00 -0.01 -0.01 74 6 0.00 0.09 -0.04 0.00 -0.05 0.12 0.00 0.00 0.00 75 6 0.00 0.04 -0.06 0.00 0.12 -0.03 0.02 -0.02 0.00 76 6 0.01 0.14 -0.11 0.00 0.08 -0.01 0.02 -0.01 0.00 77 6 -0.02 -0.10 -0.03 0.00 0.03 -0.03 0.04 -0.02 -0.01 78 6 -0.01 -0.12 -0.05 0.00 0.07 -0.02 0.04 -0.02 -0.01 79 6 0.00 0.01 0.05 -0.01 -0.03 -0.06 0.04 -0.01 -0.01 80 6 -0.01 -0.03 0.02 -0.01 -0.06 -0.09 0.04 -0.02 -0.02 81 6 0.01 0.02 0.07 0.00 -0.02 -0.03 0.02 0.00 0.00 82 6 0.00 0.00 0.07 0.01 -0.08 -0.13 -0.04 -0.01 -0.01 83 6 0.00 -0.05 0.02 0.00 -0.08 -0.13 -0.04 0.00 0.00 84 6 -0.01 0.02 0.11 0.00 -0.03 0.07 -0.02 -0.01 -0.01 85 6 -0.01 0.03 0.16 0.00 -0.04 -0.01 -0.03 -0.01 -0.01 86 6 0.01 0.05 -0.04 0.00 -0.02 0.08 0.00 -0.01 -0.01 87 6 0.00 0.05 -0.02 0.00 -0.05 0.12 0.00 -0.01 -0.01 88 6 0.00 -0.01 -0.01 0.01 0.08 -0.01 0.02 -0.01 0.00 89 6 0.01 0.04 -0.04 0.01 0.07 0.00 0.02 -0.02 0.00 90 6 -0.02 -0.05 -0.01 0.01 0.07 -0.01 0.04 -0.02 0.00 91 6 -0.01 -0.02 0.02 0.01 -0.07 -0.07 -0.04 -0.02 -0.02 92 6 0.00 -0.05 0.00 0.00 -0.08 -0.10 -0.04 -0.02 -0.02 93 6 -0.01 0.00 0.05 0.00 -0.02 0.07 -0.02 0.00 -0.01 94 6 -0.01 0.00 0.09 0.00 -0.03 0.02 -0.03 -0.01 -0.01 95 6 0.00 0.00 0.00 -0.01 -0.02 0.08 0.00 -0.01 0.00 96 6 0.01 -0.07 -0.03 0.00 -0.02 -0.02 -0.04 -0.01 -0.01 97 6 0.01 -0.08 -0.04 -0.01 0.05 -0.02 -0.04 -0.02 -0.01 98 6 0.00 -0.05 -0.02 0.01 -0.05 -0.04 -0.04 -0.01 -0.01 99 6 -0.03 -0.01 0.01 0.00 0.02 0.00 0.04 0.01 0.00 100 6 -0.01 0.01 0.02 -0.02 0.00 -0.02 0.04 0.01 0.01 101 6 0.01 0.01 0.02 0.01 0.00 -0.02 0.02 0.00 0.03 102 6 -0.01 0.02 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.02 103 6 -0.01 0.01 -0.02 -0.02 -0.01 0.00 -0.03 -0.01 0.00 104 6 0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.04 0.02 0.01 105 6 0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.04 0.02 0.02 106 6 -0.02 -0.01 0.01 0.00 -0.01 0.02 -0.03 0.00 0.00 107 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 0.02 108 6 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 0.03 -0.01 109 6 0.02 -0.02 0.02 -0.01 -0.01 -0.02 0.01 -0.04 0.05 110 1 0.03 -0.06 0.06 -0.02 -0.01 -0.04 0.02 -0.07 0.09 111 6 -0.02 0.00 -0.03 0.01 0.02 0.01 0.00 -0.04 -0.12 112 1 -0.03 -0.01 -0.09 0.00 0.04 0.04 -0.01 -0.06 -0.22 113 6 0.02 -0.02 0.02 0.02 -0.03 -0.01 -0.02 -0.02 0.03 114 1 0.03 -0.07 0.06 0.02 -0.05 0.00 -0.02 -0.02 0.05 115 6 -0.02 0.04 0.01 0.00 0.00 0.02 -0.02 -0.12 -0.07 116 1 -0.03 0.09 0.04 0.00 0.01 0.05 -0.01 -0.21 -0.13 117 6 -0.01 0.03 0.01 -0.02 0.01 0.03 -0.01 -0.12 -0.08 118 1 -0.01 0.08 0.03 -0.03 0.05 0.07 -0.01 -0.21 -0.14 119 6 0.02 -0.01 -0.03 0.02 0.01 -0.02 -0.02 0.02 -0.03 120 1 0.03 -0.01 -0.06 0.02 0.03 -0.08 -0.02 0.03 -0.04 121 6 0.00 -0.02 -0.01 0.02 0.02 -0.03 0.01 0.03 -0.05 122 1 0.00 -0.02 -0.02 0.03 0.04 -0.10 0.02 0.05 -0.10 123 6 0.01 0.01 0.02 -0.02 -0.04 0.01 0.01 -0.12 0.02 124 1 0.00 0.03 0.03 -0.03 -0.11 0.02 0.00 -0.22 0.04 125 6 0.03 0.03 0.02 -0.02 -0.03 0.01 0.02 -0.10 0.02 126 1 0.04 0.07 0.03 -0.02 -0.10 0.01 0.02 -0.17 0.03 127 6 0.00 0.00 -0.02 0.02 0.03 0.03 0.02 -0.04 -0.10 128 1 0.00 -0.01 -0.06 0.03 0.06 0.08 0.02 -0.06 -0.17 129 6 -0.03 0.03 0.02 0.02 -0.03 0.01 0.02 0.10 -0.02 130 1 -0.04 0.07 0.03 0.02 -0.10 0.01 0.02 0.17 -0.03 131 6 -0.02 -0.01 -0.03 -0.02 0.01 -0.02 -0.02 -0.02 0.03 132 1 -0.03 -0.01 -0.06 -0.02 0.03 -0.08 -0.02 -0.03 0.04 133 6 0.00 0.00 -0.02 -0.02 0.03 0.03 0.02 0.04 0.10 134 1 0.00 -0.01 -0.06 -0.03 0.06 0.08 0.02 0.06 0.17 135 6 0.01 0.03 0.01 0.02 0.01 0.03 -0.01 0.12 0.08 136 1 0.01 0.08 0.03 0.03 0.05 0.07 -0.01 0.21 0.14 137 6 0.02 0.00 -0.03 -0.01 0.02 0.01 0.00 0.04 0.12 138 1 0.03 -0.01 -0.09 0.00 0.04 0.04 -0.01 0.06 0.22 139 6 0.02 0.04 0.01 0.00 0.00 0.02 -0.02 0.12 0.07 140 1 0.03 0.09 0.04 0.00 0.01 0.05 -0.01 0.21 0.13 141 6 -0.02 -0.02 0.02 0.01 -0.01 -0.02 0.01 0.04 -0.05 142 1 -0.03 -0.06 0.06 0.02 -0.01 -0.04 0.02 0.07 -0.09 143 6 -0.02 -0.02 0.02 -0.02 -0.03 -0.01 -0.02 0.02 -0.03 144 1 -0.03 -0.07 0.06 -0.02 -0.05 0.00 -0.02 0.02 -0.05 145 6 -0.01 0.01 0.02 0.02 -0.04 0.01 0.01 0.12 -0.02 146 1 0.00 0.03 0.03 0.03 -0.11 0.02 0.00 0.22 -0.04 147 6 0.00 -0.02 -0.01 -0.02 0.02 -0.03 0.01 -0.03 0.05 148 1 0.00 -0.02 -0.02 -0.03 0.04 -0.10 0.02 -0.05 0.10 149 6 0.00 0.13 -0.11 0.00 0.12 -0.04 0.03 0.00 0.00 150 6 0.00 -0.11 -0.04 0.00 0.04 -0.01 0.05 0.00 0.00 151 1 0.00 -0.08 0.10 0.00 0.03 0.09 0.06 0.00 0.00 152 1 0.00 0.03 0.03 0.00 0.11 0.07 0.05 0.00 0.00 22 23 24 A A A Frequencies -- 213.0695 215.0882 224.0861 Red. masses -- 4.8197 7.3211 4.5830 Frc consts -- 0.1289 0.1996 0.1356 IR Inten -- 0.0309 0.0162 0.3870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.02 0.01 -0.01 0.03 0.01 2 6 0.01 0.00 0.01 0.07 0.00 0.00 -0.01 0.00 -0.01 3 6 0.01 -0.01 -0.02 0.07 0.02 0.01 -0.01 0.03 0.02 4 6 0.03 -0.01 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 5 6 0.03 0.00 0.02 0.07 0.00 0.00 0.00 0.00 -0.01 6 6 0.04 -0.01 0.02 0.04 -0.01 0.01 0.00 0.00 0.00 7 6 0.04 -0.01 0.03 0.05 0.00 0.00 0.00 0.01 -0.01 8 6 0.03 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 9 6 0.03 -0.01 0.02 0.04 -0.01 0.01 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 -0.01 0.07 0.02 -0.02 -0.01 0.02 -0.03 13 6 -0.03 -0.02 0.01 0.07 0.00 0.00 0.00 -0.01 0.00 14 6 -0.04 0.00 0.00 0.07 0.02 -0.01 -0.01 0.03 -0.02 15 6 -0.01 -0.02 0.01 0.05 0.00 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.01 0.01 0.07 0.00 0.00 0.00 -0.01 0.00 17 6 0.02 -0.01 0.02 0.04 0.00 0.01 0.00 0.00 0.00 18 6 0.01 -0.01 0.02 0.05 0.00 0.00 0.00 -0.01 -0.01 19 6 0.04 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 20 6 0.03 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 6 0.04 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 23 6 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 24 6 0.04 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 25 6 0.01 0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 26 6 0.02 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 27 6 -0.02 0.01 0.01 0.07 -0.01 -0.02 -0.01 -0.02 -0.03 28 6 -0.03 0.00 0.01 0.06 0.00 0.00 -0.01 0.00 0.01 29 6 -0.03 0.00 -0.03 0.07 0.00 -0.02 -0.01 -0.01 -0.03 30 6 -0.04 -0.02 0.02 0.05 0.00 0.00 0.00 -0.01 0.01 31 6 -0.04 -0.01 0.01 0.06 0.00 0.00 -0.01 0.00 0.01 32 6 -0.03 -0.01 0.01 0.04 0.01 0.00 0.00 -0.01 0.00 33 6 -0.03 -0.01 0.02 0.05 0.00 0.00 0.00 -0.01 0.01 34 6 -0.01 -0.01 0.01 0.02 0.02 0.01 0.00 0.00 0.00 35 6 -0.01 -0.02 0.01 0.04 0.01 0.00 0.00 -0.01 0.00 36 6 0.02 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 37 6 0.01 -0.01 0.01 0.02 0.02 0.01 0.00 0.00 0.00 38 6 0.04 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 39 6 0.03 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 40 6 0.04 0.01 -0.02 -0.04 -0.01 0.01 0.00 0.00 0.00 41 6 0.04 0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 42 6 0.03 0.02 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.00 43 6 0.03 0.01 -0.02 -0.04 -0.01 0.01 0.00 0.00 0.00 44 6 0.03 0.02 -0.01 0.07 -0.02 0.01 0.00 -0.03 0.01 45 6 0.01 -0.01 0.00 0.06 0.00 0.00 0.00 0.01 0.00 46 6 0.02 -0.02 0.00 0.07 -0.02 0.00 0.00 -0.04 0.00 47 6 -0.02 -0.01 0.01 0.05 0.00 0.00 0.00 0.01 0.01 48 6 -0.01 0.00 0.01 0.06 0.00 0.00 -0.01 0.01 0.01 49 6 -0.03 -0.01 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 50 6 -0.03 -0.01 0.03 0.05 0.00 -0.01 0.00 0.00 0.01 51 6 -0.04 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 0.00 52 6 -0.04 -0.01 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 53 6 -0.04 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.01 0.00 54 6 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.00 0.00 0.00 55 6 0.02 0.01 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 56 6 0.01 0.01 -0.01 -0.02 0.02 0.01 0.00 0.00 0.00 57 6 0.03 0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 58 6 0.03 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 59 6 0.04 0.01 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.01 60 6 0.04 0.01 -0.03 -0.05 0.00 0.00 0.00 -0.01 0.01 61 6 0.03 0.01 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 62 6 0.04 0.00 0.00 0.07 0.00 0.02 -0.01 0.00 0.03 63 6 0.04 -0.01 0.01 0.06 0.00 0.00 0.00 0.01 -0.01 64 6 0.04 0.01 -0.02 0.07 -0.01 0.02 0.00 -0.01 0.03 65 6 0.03 -0.02 0.01 0.05 0.00 0.00 0.00 0.01 0.00 66 6 0.03 -0.01 0.01 0.06 0.00 0.00 0.00 0.01 0.00 67 6 0.01 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 68 6 0.02 -0.01 0.01 0.05 0.00 0.00 0.00 0.01 0.00 69 6 -0.02 -0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 70 6 -0.01 -0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 71 6 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 72 6 -0.03 0.00 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 73 6 -0.04 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 74 6 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 75 6 -0.03 0.01 -0.01 -0.04 0.01 0.00 0.00 0.01 0.00 76 6 -0.04 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.01 0.00 77 6 -0.01 0.02 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 78 6 -0.01 0.02 -0.01 -0.04 0.01 0.00 0.00 0.01 0.00 79 6 0.01 0.00 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.01 80 6 0.01 0.01 -0.02 -0.05 0.00 0.00 0.00 0.01 0.01 81 6 0.03 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 0.01 82 6 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 83 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 84 6 -0.03 0.01 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 85 6 -0.03 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 86 6 -0.04 0.02 -0.02 -0.05 0.00 0.00 0.00 0.01 -0.01 87 6 -0.04 0.01 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 88 6 -0.03 0.02 -0.01 -0.07 0.00 0.00 0.00 0.01 0.00 89 6 -0.03 0.01 -0.02 -0.05 0.00 0.00 0.00 0.01 -0.01 90 6 -0.01 0.01 -0.01 -0.07 0.00 0.00 0.00 0.01 0.00 91 6 -0.02 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 92 6 -0.01 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 93 6 -0.03 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 -0.01 94 6 -0.03 0.01 -0.03 -0.05 0.00 -0.01 0.00 0.00 -0.01 95 6 -0.04 0.01 -0.01 -0.06 0.00 0.00 -0.01 0.00 -0.01 96 6 0.01 0.01 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 97 6 0.02 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.00 98 6 -0.01 0.00 -0.01 -0.06 0.00 0.00 -0.01 -0.01 -0.01 99 6 0.00 -0.02 -0.01 -0.07 0.02 0.01 -0.01 -0.03 -0.01 100 6 0.01 0.01 0.02 -0.07 0.02 0.01 -0.01 -0.03 -0.02 101 6 0.04 0.00 0.00 -0.07 0.00 0.02 -0.01 0.00 -0.03 102 6 0.04 -0.01 0.02 -0.07 -0.01 0.02 0.00 0.01 -0.03 103 6 0.03 -0.02 0.01 -0.07 -0.02 0.01 0.00 0.03 -0.01 104 6 0.02 0.02 0.00 -0.07 -0.02 0.00 0.00 0.04 0.00 105 6 -0.02 -0.01 -0.01 -0.07 -0.01 -0.02 -0.01 0.02 0.03 106 6 -0.03 0.00 0.03 -0.07 0.00 -0.02 -0.01 0.01 0.03 107 6 -0.04 -0.01 0.01 -0.07 0.02 -0.02 -0.01 -0.02 0.03 108 6 -0.04 0.00 0.00 -0.07 0.02 -0.01 -0.01 -0.03 0.02 109 6 0.02 0.10 -0.09 0.09 -0.05 0.05 0.02 -0.09 0.08 110 1 0.01 0.18 -0.15 0.09 -0.08 0.07 0.02 -0.13 0.12 111 6 0.02 -0.03 -0.07 0.09 0.03 0.07 0.02 0.04 0.11 112 1 0.02 -0.06 -0.11 0.09 0.04 0.10 0.02 0.07 0.17 113 6 0.01 0.11 -0.09 0.09 -0.06 0.04 0.02 -0.09 0.07 114 1 0.00 0.19 -0.15 0.09 -0.08 0.07 0.02 -0.14 0.12 115 6 0.01 -0.02 0.01 0.09 -0.07 -0.04 0.02 -0.11 -0.06 116 1 0.02 -0.04 0.01 0.09 -0.10 -0.06 0.02 -0.16 -0.10 117 6 -0.01 0.01 0.03 0.09 -0.06 -0.04 0.02 -0.10 -0.07 118 1 -0.02 0.02 0.05 0.09 -0.10 -0.06 0.02 -0.15 -0.10 119 6 -0.01 0.03 -0.14 0.09 0.02 -0.07 0.02 0.02 -0.12 120 1 0.00 0.04 -0.25 0.09 0.03 -0.10 0.02 0.04 -0.18 121 6 -0.02 0.03 -0.13 0.09 0.02 -0.07 0.02 0.04 -0.12 122 1 -0.01 0.05 -0.22 0.09 0.03 -0.11 0.02 0.05 -0.18 123 6 -0.02 0.07 0.01 0.09 0.07 -0.01 0.02 0.12 -0.02 124 1 -0.02 0.12 0.01 0.09 0.11 -0.01 0.02 0.19 -0.02 125 6 0.00 0.10 0.01 0.09 0.07 0.00 0.02 0.12 0.00 126 1 0.01 0.18 0.02 0.09 0.11 -0.01 0.02 0.19 -0.01 127 6 0.00 -0.05 -0.09 0.09 0.03 0.07 0.02 0.05 0.11 128 1 -0.01 -0.08 -0.15 0.09 0.04 0.10 0.02 0.07 0.17 129 6 0.00 -0.10 -0.01 -0.09 0.07 0.00 0.02 -0.12 0.00 130 1 0.01 -0.18 -0.02 -0.09 0.11 -0.01 0.02 -0.19 0.01 131 6 -0.01 -0.03 0.14 -0.09 0.02 -0.07 0.02 -0.02 0.12 132 1 0.00 -0.04 0.25 -0.09 0.03 -0.10 0.02 -0.04 0.18 133 6 0.00 0.05 0.09 -0.09 0.03 0.07 0.02 -0.05 -0.11 134 1 -0.01 0.08 0.15 -0.09 0.04 0.10 0.02 -0.07 -0.17 135 6 -0.01 -0.01 -0.03 -0.09 -0.06 -0.04 0.02 0.10 0.07 136 1 -0.02 -0.02 -0.05 -0.09 -0.10 -0.06 0.02 0.15 0.10 137 6 0.02 0.03 0.07 -0.09 0.03 0.07 0.02 -0.04 -0.11 138 1 0.02 0.06 0.11 -0.09 0.04 0.10 0.02 -0.07 -0.17 139 6 0.01 0.02 -0.01 -0.09 -0.07 -0.04 0.02 0.11 0.06 140 1 0.02 0.04 -0.01 -0.09 -0.10 -0.06 0.02 0.16 0.10 141 6 0.02 -0.10 0.09 -0.09 -0.05 0.05 0.02 0.09 -0.08 142 1 0.01 -0.18 0.15 -0.09 -0.08 0.07 0.02 0.13 -0.12 143 6 0.01 -0.11 0.09 -0.09 -0.06 0.04 0.02 0.09 -0.07 144 1 0.00 -0.19 0.15 -0.09 -0.08 0.07 0.02 0.14 -0.11 145 6 -0.02 -0.07 -0.01 -0.09 0.07 -0.01 0.02 -0.12 0.02 146 1 -0.02 -0.12 -0.01 -0.09 0.11 -0.01 0.02 -0.19 0.02 147 6 -0.02 -0.03 0.13 -0.09 0.02 -0.07 0.02 -0.04 0.12 148 1 -0.01 -0.05 0.22 -0.09 0.03 -0.11 0.02 -0.05 0.18 149 6 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 150 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 151 1 -0.02 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 152 1 -0.03 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 227.6230 237.8170 238.2219 Red. masses -- 5.3044 4.5416 4.5585 Frc consts -- 0.1619 0.1513 0.1524 IR Inten -- 0.0330 3.8686 2.8033 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 -0.04 -0.03 -0.03 -0.01 0.01 0.02 2 6 0.04 0.00 0.01 -0.03 -0.03 -0.04 0.00 -0.02 0.01 3 6 0.04 -0.02 -0.02 -0.04 -0.02 -0.02 -0.01 -0.04 -0.01 4 6 0.03 0.00 0.02 -0.01 -0.01 -0.03 0.02 -0.01 0.02 5 6 0.04 0.00 0.01 -0.02 -0.02 -0.03 0.02 -0.01 0.03 6 6 0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 0.01 7 6 0.03 -0.01 0.02 -0.01 -0.01 -0.01 0.02 -0.02 0.03 8 6 0.01 -0.01 0.00 0.01 0.02 0.01 0.01 0.02 -0.01 9 6 0.02 -0.01 0.01 0.00 0.00 0.01 0.02 -0.01 0.00 10 6 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 0.03 -0.02 11 6 0.01 -0.01 0.00 0.01 0.02 0.02 0.01 0.03 -0.01 12 6 0.04 -0.02 0.02 0.00 -0.04 0.01 -0.04 -0.03 0.03 13 6 0.04 0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.04 0.02 14 6 0.04 -0.03 0.01 0.00 0.01 -0.03 -0.04 -0.02 0.03 15 6 0.03 0.01 0.01 -0.02 -0.02 -0.02 -0.01 -0.02 0.00 16 6 0.04 0.01 0.00 -0.02 -0.03 -0.02 -0.02 -0.02 0.01 17 6 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 18 6 0.03 0.01 0.01 -0.02 -0.02 -0.02 -0.01 -0.01 0.01 19 6 0.01 0.00 0.01 -0.01 0.01 0.02 0.01 0.02 -0.02 20 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 21 6 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 0.02 -0.02 22 6 0.01 -0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.02 23 6 -0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.02 -0.01 24 6 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 0.03 -0.02 25 6 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.00 26 6 -0.01 -0.01 0.00 -0.01 0.02 0.02 -0.01 0.03 -0.01 27 6 0.04 0.02 0.03 0.04 -0.01 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0.02 0.01 -0.01 76 6 0.01 -0.08 0.06 0.00 0.00 0.01 0.00 0.07 0.02 77 6 0.02 0.13 0.07 -0.01 0.02 -0.02 -0.01 -0.06 -0.02 78 6 0.00 0.09 0.07 -0.01 0.04 0.00 0.00 -0.01 -0.01 79 6 0.02 0.02 -0.02 -0.01 -0.05 -0.06 -0.01 -0.02 0.00 80 6 0.02 0.09 0.04 -0.01 -0.07 -0.07 -0.01 -0.03 -0.01 81 6 -0.01 0.00 -0.08 0.02 -0.03 -0.02 0.00 -0.02 -0.01 82 6 0.00 -0.01 -0.03 -0.01 -0.04 -0.08 0.01 -0.07 -0.04 83 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.12 -0.09 84 6 0.00 -0.03 -0.11 0.01 -0.04 -0.01 -0.02 0.00 0.01 85 6 -0.01 -0.02 -0.07 0.00 -0.02 -0.05 0.00 -0.03 0.08 86 6 -0.02 -0.09 0.06 0.00 -0.06 0.08 0.01 0.02 -0.07 87 6 0.00 -0.06 0.02 0.01 -0.06 0.08 -0.02 0.00 0.01 88 6 -0.01 -0.03 0.03 -0.01 0.06 -0.01 0.00 -0.09 -0.01 89 6 -0.02 -0.11 0.08 -0.01 0.02 0.01 0.01 -0.03 -0.03 90 6 0.02 0.04 0.03 -0.01 0.06 0.00 -0.01 -0.07 -0.02 91 6 0.02 0.01 -0.04 0.02 -0.07 -0.12 0.01 0.06 0.01 92 6 0.01 0.03 -0.01 0.00 -0.04 -0.11 0.03 0.00 -0.01 93 6 0.02 -0.01 -0.08 0.02 -0.02 0.03 0.01 0.03 -0.13 94 6 0.01 -0.02 -0.13 0.02 -0.04 -0.06 0.00 0.03 -0.07 95 6 -0.01 -0.02 -0.02 -0.01 -0.04 0.07 0.02 0.03 -0.12 96 6 0.00 0.07 0.03 -0.02 0.03 -0.02 -0.01 0.11 0.06 97 6 0.00 0.06 0.02 -0.02 0.13 -0.01 0.00 0.07 0.04 98 6 0.01 0.05 0.02 0.02 -0.03 -0.06 0.00 0.11 0.07 99 6 0.05 -0.02 -0.02 -0.01 0.03 0.00 -0.03 0.01 0.01 100 6 0.04 -0.03 -0.02 -0.02 0.01 -0.01 -0.03 0.03 0.02 101 6 -0.03 -0.02 0.00 0.04 0.00 -0.04 0.02 0.00 -0.04 102 6 -0.03 -0.02 0.02 0.04 -0.01 -0.02 0.03 -0.01 -0.01 103 6 0.00 -0.01 0.02 -0.05 -0.03 0.00 -0.01 -0.05 0.04 104 6 -0.01 0.01 0.02 -0.05 -0.03 0.00 -0.02 0.02 0.04 105 6 0.03 0.02 0.02 0.04 0.00 0.02 0.00 0.05 0.03 106 6 0.04 0.02 0.00 0.04 0.00 0.04 0.02 0.01 -0.06 107 6 -0.04 0.02 -0.03 -0.02 0.01 0.01 0.03 -0.01 -0.04 108 6 -0.04 0.02 -0.02 -0.01 0.03 0.00 0.02 -0.07 0.01 109 6 -0.01 -0.04 0.01 0.03 0.01 0.08 -0.04 0.03 -0.05 110 1 0.00 -0.09 0.05 0.05 -0.01 0.14 -0.05 0.09 -0.12 111 6 -0.03 0.03 -0.07 0.01 -0.04 0.01 -0.01 0.02 -0.05 112 1 -0.05 0.03 -0.15 0.02 -0.07 -0.01 -0.02 0.04 -0.07 113 6 0.01 -0.06 0.02 -0.02 0.07 0.03 -0.02 -0.01 -0.01 114 1 0.02 -0.13 0.07 -0.05 0.11 0.04 -0.02 0.02 -0.06 115 6 -0.01 0.05 0.00 -0.02 0.06 -0.04 0.04 -0.05 -0.01 116 1 -0.03 0.13 0.03 -0.04 0.09 -0.06 0.05 -0.16 -0.07 117 6 0.01 0.03 -0.01 0.03 -0.01 -0.08 0.03 -0.03 0.00 118 1 0.01 0.08 0.01 0.05 -0.04 -0.14 0.03 -0.13 -0.04 119 6 0.03 -0.04 -0.06 0.01 -0.04 0.00 -0.05 -0.02 0.01 120 1 0.05 -0.05 -0.15 0.02 -0.07 0.02 -0.05 -0.05 0.11 121 6 -0.01 -0.05 0.00 -0.02 -0.05 0.04 -0.05 -0.03 0.03 122 1 -0.03 -0.07 -0.02 -0.04 -0.10 0.12 -0.06 -0.06 0.14 123 6 -0.02 -0.03 0.07 0.00 0.04 0.00 0.01 -0.01 0.03 124 1 -0.04 -0.07 0.10 0.01 0.12 -0.01 0.00 0.04 0.04 125 6 0.03 0.04 0.06 0.00 0.04 0.00 0.04 0.06 0.02 126 1 0.05 0.09 0.09 0.01 0.12 0.00 0.05 0.15 0.03 127 6 0.01 0.05 -0.01 -0.02 -0.06 -0.04 0.02 0.05 0.02 128 1 0.03 0.07 -0.03 -0.04 -0.12 -0.11 0.03 0.08 0.04 129 6 0.03 -0.04 -0.06 0.00 -0.04 0.00 -0.04 0.06 0.02 130 1 0.05 -0.09 -0.09 0.01 -0.12 0.00 -0.05 0.15 0.03 131 6 0.03 0.04 0.06 0.01 0.04 0.00 0.05 -0.02 0.01 132 1 0.05 0.05 0.15 0.02 0.07 -0.02 0.05 -0.05 0.11 133 6 0.01 -0.05 0.01 -0.02 0.06 0.04 -0.02 0.05 0.02 134 1 0.03 -0.07 0.03 -0.04 0.12 0.11 -0.03 0.08 0.04 135 6 0.01 -0.03 0.01 0.03 0.01 0.08 -0.03 -0.03 0.00 136 1 0.01 -0.08 -0.01 0.05 0.04 0.14 -0.03 -0.13 -0.04 137 6 -0.03 -0.03 0.07 0.01 0.04 -0.01 0.01 0.02 -0.05 138 1 -0.05 -0.03 0.15 0.02 0.07 0.01 0.02 0.04 -0.07 139 6 -0.01 -0.05 0.00 -0.02 -0.06 0.04 -0.04 -0.05 -0.01 140 1 -0.03 -0.13 -0.03 -0.04 -0.09 0.06 -0.05 -0.16 -0.07 141 6 -0.01 0.04 -0.01 0.03 -0.01 -0.08 0.04 0.03 -0.05 142 1 0.00 0.09 -0.05 0.05 0.01 -0.14 0.05 0.09 -0.12 143 6 0.01 0.06 -0.02 -0.02 -0.07 -0.03 0.02 -0.01 -0.01 144 1 0.02 0.13 -0.07 -0.05 -0.11 -0.04 0.02 0.02 -0.06 145 6 -0.02 0.03 -0.07 0.00 -0.04 0.00 -0.01 -0.01 0.03 146 1 -0.04 0.07 -0.10 0.01 -0.12 0.01 0.00 0.04 0.04 147 6 -0.01 0.05 0.00 -0.02 0.05 -0.04 0.05 -0.03 0.03 148 1 -0.03 0.07 0.02 -0.04 0.10 -0.12 0.06 -0.06 0.14 149 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.14 0.00 150 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.03 151 1 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.10 152 1 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.13 0.09 31 32 33 A A A Frequencies -- 263.4645 277.6678 280.1994 Red. masses -- 7.8371 8.5966 9.5835 Frc consts -- 0.3205 0.3905 0.4433 IR Inten -- 1.3278 0.0517 0.3420 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.01 -0.02 -0.02 0.07 -0.09 0.05 0.00 2 6 0.01 -0.06 -0.13 -0.01 -0.02 0.03 -0.07 0.05 0.04 3 6 0.02 -0.01 -0.05 -0.02 -0.04 0.06 -0.09 0.05 0.02 4 6 0.00 -0.04 -0.07 0.00 0.02 0.01 -0.04 0.02 0.04 5 6 0.01 -0.05 -0.13 -0.01 -0.03 0.01 -0.05 0.04 0.05 6 6 0.02 0.01 -0.02 0.01 0.05 0.04 0.00 -0.01 -0.01 7 6 0.00 -0.05 0.01 0.00 0.02 0.02 0.00 0.02 0.02 8 6 0.00 0.04 -0.04 0.01 0.02 0.08 0.01 -0.06 -0.04 9 6 0.01 0.00 -0.01 0.01 0.03 0.05 0.03 0.00 -0.02 10 6 0.00 -0.04 -0.05 0.00 -0.08 0.07 0.00 -0.12 -0.09 11 6 0.00 -0.03 -0.03 0.00 -0.04 0.08 0.02 -0.10 -0.05 12 6 -0.02 -0.02 0.05 0.00 0.06 0.04 -0.01 0.00 0.01 13 6 -0.01 0.11 -0.03 -0.01 0.02 0.03 -0.05 0.05 0.00 14 6 -0.03 0.02 0.02 -0.02 0.04 0.06 -0.05 0.02 -0.01 15 6 0.01 0.04 -0.03 -0.01 0.01 -0.01 -0.06 0.02 0.02 16 6 0.00 0.11 -0.02 -0.02 0.00 0.03 -0.07 0.05 0.01 17 6 -0.02 0.00 0.01 0.00 0.04 -0.04 -0.04 -0.04 -0.03 18 6 0.00 -0.03 -0.08 -0.02 0.01 -0.01 -0.06 0.01 0.02 19 6 0.00 0.04 0.08 0.00 0.08 0.00 -0.01 -0.04 -0.04 20 6 -0.02 0.00 0.01 -0.01 0.05 -0.01 -0.02 -0.02 -0.01 21 6 0.00 0.11 -0.08 0.00 0.07 0.05 0.00 -0.04 -0.05 22 6 0.00 0.06 -0.03 0.00 0.07 0.04 0.00 -0.03 -0.04 23 6 0.00 0.04 -0.04 -0.01 0.02 0.08 -0.01 -0.06 -0.04 24 6 0.00 0.11 -0.07 0.00 0.04 0.08 0.00 -0.05 -0.05 25 6 0.01 -0.02 0.00 -0.01 -0.03 0.05 -0.03 -0.04 -0.03 26 6 0.00 -0.03 -0.03 0.00 -0.04 0.08 -0.02 -0.10 -0.05 27 6 0.03 -0.01 -0.03 0.03 0.08 -0.03 0.10 0.02 0.04 28 6 0.01 0.01 0.05 0.01 0.05 -0.01 0.05 0.03 0.03 29 6 0.03 -0.01 -0.02 0.01 0.08 -0.02 0.08 0.00 0.02 30 6 -0.01 0.03 0.01 0.00 0.00 -0.02 0.00 0.04 0.00 31 6 -0.01 0.01 0.06 -0.01 0.04 0.00 0.01 0.03 0.01 32 6 0.02 0.00 -0.01 0.00 -0.02 -0.06 -0.02 -0.01 0.02 33 6 0.00 0.07 -0.02 -0.02 0.00 -0.02 -0.03 0.04 0.01 34 6 0.01 -0.06 0.02 0.00 0.02 -0.09 -0.03 -0.09 -0.02 35 6 0.02 -0.02 -0.01 -0.02 0.00 -0.06 -0.04 -0.02 0.01 36 6 0.00 0.08 0.17 0.00 0.06 -0.08 0.00 -0.11 -0.10 37 6 0.00 0.03 0.09 -0.01 0.04 -0.08 -0.02 -0.11 -0.06 38 6 0.00 0.04 0.08 0.00 0.08 0.00 0.01 -0.04 -0.04 39 6 0.00 0.06 0.17 0.00 0.08 -0.03 0.00 -0.08 -0.08 40 6 -0.02 0.01 -0.02 -0.01 0.05 0.04 0.00 -0.01 -0.01 41 6 0.00 0.06 -0.03 0.00 0.07 0.04 0.00 -0.03 -0.04 42 6 0.01 -0.06 0.03 -0.02 0.01 0.02 -0.04 0.02 0.01 43 6 -0.01 0.00 -0.01 -0.01 0.03 0.05 -0.03 0.00 -0.02 44 6 -0.03 0.00 0.02 0.03 -0.02 -0.06 0.07 0.03 0.03 45 6 -0.01 0.02 0.04 0.03 0.03 -0.02 0.08 0.05 0.04 46 6 -0.03 0.05 0.02 0.02 0.02 -0.06 0.10 0.04 0.04 47 6 0.01 0.02 0.05 0.02 0.00 0.02 0.06 0.04 0.03 48 6 0.01 0.01 0.03 0.02 0.05 -0.01 0.09 0.05 0.05 49 6 0.00 0.01 0.01 0.01 -0.06 0.00 0.03 0.02 -0.01 50 6 0.01 0.01 0.05 0.00 0.00 0.00 0.05 0.03 0.03 51 6 0.00 0.00 -0.05 0.00 -0.08 -0.05 0.00 -0.01 0.00 52 6 -0.01 0.02 -0.02 -0.01 -0.05 -0.03 0.00 0.03 -0.01 53 6 0.00 -0.06 0.00 -0.01 -0.06 -0.07 -0.01 -0.07 0.04 54 6 -0.01 -0.06 0.02 0.00 0.02 -0.09 0.03 -0.09 -0.02 55 6 0.02 0.00 0.01 0.00 0.04 -0.04 0.04 -0.04 -0.03 56 6 0.00 0.03 0.09 0.01 0.04 -0.08 0.02 -0.11 -0.06 57 6 0.00 -0.04 -0.07 0.00 0.02 0.01 0.04 0.02 0.04 58 6 0.02 0.00 0.01 0.01 0.05 -0.01 0.02 -0.02 -0.01 59 6 0.00 -0.09 0.06 -0.01 -0.02 -0.01 0.00 0.04 0.03 60 6 0.00 -0.05 0.01 0.00 0.02 0.02 0.00 0.02 0.02 61 6 0.01 -0.09 0.05 -0.01 -0.01 -0.02 -0.05 0.05 0.03 62 6 0.02 -0.03 -0.05 0.00 -0.07 0.00 -0.05 0.04 0.03 63 6 0.00 -0.09 0.06 0.01 -0.02 -0.01 0.00 0.04 0.03 64 6 0.00 -0.05 0.04 -0.01 -0.06 -0.03 -0.01 0.04 0.02 65 6 -0.01 -0.06 0.03 0.02 0.01 0.02 0.04 0.02 0.01 66 6 -0.01 -0.09 0.05 0.01 -0.01 -0.02 0.05 0.05 0.03 67 6 -0.01 -0.02 0.00 0.01 -0.03 0.05 0.03 -0.04 -0.03 68 6 -0.01 -0.02 0.03 0.01 0.01 0.02 0.06 0.02 0.01 69 6 0.00 -0.01 -0.01 0.01 -0.09 0.04 0.02 -0.03 -0.07 70 6 0.00 0.00 0.02 0.00 -0.05 0.04 0.04 -0.01 -0.02 71 6 0.00 -0.01 -0.06 0.00 -0.11 0.02 0.00 -0.01 -0.05 72 6 0.00 0.00 -0.02 0.00 -0.10 0.03 0.01 -0.01 -0.04 73 6 0.00 0.00 -0.05 0.00 -0.08 -0.05 0.00 -0.01 0.00 74 6 0.00 0.00 -0.07 0.00 -0.10 -0.03 0.00 -0.01 -0.02 75 6 -0.02 0.00 -0.01 0.00 -0.02 -0.06 0.02 -0.01 0.02 76 6 0.00 -0.06 0.00 0.01 -0.06 -0.07 0.01 -0.07 0.04 77 6 -0.01 0.04 -0.03 0.01 0.01 -0.01 0.06 0.02 0.02 78 6 -0.02 -0.02 -0.01 0.02 0.00 -0.06 0.04 -0.02 0.01 79 6 -0.01 -0.06 -0.13 0.01 -0.02 0.03 0.07 0.05 0.04 80 6 0.00 -0.03 -0.08 0.02 0.01 -0.01 0.06 0.01 0.02 81 6 -0.01 -0.05 -0.13 0.01 -0.03 0.01 0.05 0.04 0.05 82 6 0.00 -0.01 -0.01 -0.01 -0.09 0.04 -0.02 -0.03 -0.07 83 6 0.00 -0.02 -0.04 0.00 -0.11 0.05 0.00 -0.08 -0.09 84 6 0.00 0.01 0.01 -0.01 -0.06 0.00 -0.03 0.02 -0.01 85 6 0.00 0.00 -0.02 0.00 -0.10 0.03 -0.01 -0.01 -0.04 86 6 0.01 0.03 0.01 0.00 0.00 -0.02 0.00 0.04 0.00 87 6 0.01 0.02 -0.02 0.01 -0.05 -0.03 0.00 0.03 -0.01 88 6 0.01 0.11 -0.03 0.01 0.02 0.03 0.05 0.05 0.00 89 6 0.00 0.07 -0.02 0.02 0.00 -0.02 0.03 0.04 0.01 90 6 0.00 0.11 -0.02 0.02 0.00 0.03 0.07 0.05 0.01 91 6 -0.01 0.02 0.05 -0.02 0.00 0.02 -0.06 0.04 0.03 92 6 0.00 0.00 0.02 0.00 -0.05 0.04 -0.04 -0.01 -0.02 93 6 -0.01 0.01 0.05 -0.01 0.05 -0.01 -0.05 0.03 0.03 94 6 -0.01 0.01 0.05 0.00 0.00 0.00 -0.05 0.03 0.03 95 6 0.01 0.01 0.06 0.01 0.04 0.00 -0.01 0.03 0.01 96 6 0.01 0.02 0.04 -0.03 0.03 -0.02 -0.08 0.05 0.04 97 6 0.01 -0.02 0.03 -0.01 0.01 0.02 -0.06 0.02 0.01 98 6 -0.01 0.01 0.03 -0.02 0.05 -0.01 -0.09 0.05 0.05 99 6 -0.01 0.07 -0.01 0.02 -0.02 0.07 0.09 0.05 0.00 100 6 -0.02 -0.01 -0.05 0.02 -0.04 0.06 0.09 0.05 0.02 101 6 -0.02 -0.03 -0.05 0.00 -0.07 0.00 0.05 0.04 0.03 102 6 0.00 -0.05 0.04 0.01 -0.06 -0.03 0.01 0.04 0.02 103 6 0.03 0.00 0.02 -0.03 -0.02 -0.06 -0.07 0.03 0.03 104 6 0.03 0.05 0.02 -0.02 0.02 -0.06 -0.10 0.04 0.04 105 6 -0.03 -0.01 -0.03 -0.03 0.08 -0.03 -0.10 0.02 0.04 106 6 -0.03 -0.01 -0.02 -0.01 0.08 -0.02 -0.08 0.00 0.02 107 6 0.02 -0.02 0.05 0.00 0.06 0.04 0.01 0.00 0.01 108 6 0.03 0.02 0.02 0.02 0.04 0.06 0.05 0.02 -0.01 109 6 -0.03 0.02 0.02 0.00 -0.07 -0.07 0.01 0.02 0.00 110 1 -0.02 0.08 -0.02 -0.01 -0.09 -0.08 0.00 0.00 -0.02 111 6 0.05 0.01 0.03 -0.01 -0.09 0.02 -0.08 0.03 0.00 112 1 0.05 0.06 0.13 0.00 -0.11 0.01 -0.07 0.01 -0.02 113 6 -0.05 0.06 -0.01 0.02 -0.05 -0.09 0.06 0.01 0.01 114 1 -0.06 0.15 -0.07 0.03 -0.05 -0.11 0.07 -0.01 0.00 115 6 -0.01 0.04 -0.02 0.03 0.04 -0.09 0.12 0.01 0.03 116 1 -0.02 0.04 -0.04 0.03 0.02 -0.11 0.12 0.00 0.02 117 6 0.02 -0.02 -0.06 0.03 0.07 -0.07 0.12 0.00 0.03 118 1 0.04 -0.06 -0.11 0.04 0.07 -0.07 0.12 -0.03 0.01 119 6 0.03 -0.02 -0.05 0.00 0.09 0.01 0.06 -0.04 -0.01 120 1 0.04 -0.02 -0.12 0.00 0.09 0.00 0.08 -0.08 -0.02 121 6 0.00 -0.04 0.01 -0.01 0.08 0.04 0.01 -0.05 0.00 122 1 -0.01 -0.05 -0.01 -0.01 0.08 0.07 -0.01 -0.08 -0.01 123 6 -0.04 -0.06 0.03 -0.02 0.03 0.09 -0.07 0.00 -0.03 124 1 -0.05 -0.18 0.05 -0.03 0.04 0.10 -0.06 -0.02 -0.04 125 6 -0.02 -0.01 0.02 -0.02 0.00 0.10 -0.09 0.03 -0.02 126 1 -0.02 -0.10 0.05 -0.02 -0.01 0.11 -0.10 0.02 -0.04 127 6 0.05 0.02 0.03 -0.02 -0.08 0.06 -0.09 0.03 0.00 128 1 0.06 0.06 0.13 -0.03 -0.09 0.07 -0.10 0.02 -0.01 129 6 0.02 -0.01 0.02 0.02 0.00 0.10 0.09 0.03 -0.02 130 1 0.02 -0.10 0.05 0.02 -0.01 0.11 0.10 0.02 -0.04 131 6 -0.03 -0.02 -0.05 0.00 0.09 0.01 -0.06 -0.04 -0.01 132 1 -0.04 -0.02 -0.12 0.00 0.09 0.00 -0.08 -0.08 -0.02 133 6 -0.05 0.02 0.03 0.02 -0.08 0.06 0.09 0.03 0.00 134 1 -0.06 0.06 0.13 0.03 -0.09 0.07 0.10 0.02 -0.01 135 6 -0.02 -0.02 -0.06 -0.03 0.07 -0.07 -0.12 0.00 0.03 136 1 -0.04 -0.06 -0.11 -0.04 0.07 -0.07 -0.12 -0.03 0.01 137 6 -0.05 0.01 0.03 0.01 -0.09 0.02 0.08 0.03 0.00 138 1 -0.05 0.06 0.13 0.00 -0.11 0.01 0.07 0.01 -0.02 139 6 0.01 0.04 -0.02 -0.03 0.04 -0.09 -0.12 0.01 0.03 140 1 0.02 0.04 -0.04 -0.03 0.02 -0.11 -0.12 0.00 0.02 141 6 0.03 0.02 0.02 0.00 -0.07 -0.07 -0.01 0.02 0.00 142 1 0.02 0.08 -0.02 0.01 -0.09 -0.08 0.00 0.00 -0.02 143 6 0.05 0.06 -0.01 -0.02 -0.05 -0.09 -0.06 0.01 0.01 144 1 0.06 0.15 -0.07 -0.03 -0.05 -0.11 -0.07 -0.01 0.00 145 6 0.04 -0.06 0.03 0.02 0.03 0.09 0.07 0.00 -0.03 146 1 0.05 -0.18 0.05 0.03 0.04 0.10 0.06 -0.02 -0.04 147 6 0.00 -0.04 0.01 0.01 0.08 0.04 -0.01 -0.05 0.00 148 1 0.01 -0.05 -0.01 0.01 0.08 0.07 0.01 -0.08 -0.01 149 6 0.00 -0.14 0.04 0.00 -0.08 -0.09 0.00 -0.15 0.05 150 6 0.00 -0.10 0.01 0.00 -0.01 -0.12 0.00 -0.11 0.00 151 1 0.00 -0.08 -0.05 0.00 -0.01 -0.17 0.00 -0.13 0.02 152 1 0.00 -0.15 -0.06 0.00 -0.05 -0.15 0.00 -0.14 0.01 34 35 36 A A A Frequencies -- 281.5270 295.2512 297.2477 Red. masses -- 9.7588 6.8379 6.6381 Frc consts -- 0.4557 0.3512 0.3456 IR Inten -- 0.6254 0.2080 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 -0.01 -0.09 -0.06 0.01 -0.05 -0.02 2 6 -0.04 -0.01 0.04 0.02 0.00 0.00 0.01 -0.02 -0.02 3 6 -0.03 -0.01 0.03 0.02 -0.01 -0.02 -0.01 -0.10 -0.06 4 6 -0.06 -0.01 0.02 0.02 0.00 0.04 0.00 0.02 0.00 5 6 -0.07 -0.02 0.04 0.02 0.00 -0.01 0.00 0.00 0.03 6 6 -0.04 0.02 -0.02 0.02 -0.01 0.06 -0.03 0.05 -0.02 7 6 -0.07 -0.02 0.03 0.01 0.00 0.03 -0.02 0.03 -0.01 8 6 -0.02 0.07 -0.03 0.01 0.00 0.03 -0.04 0.06 -0.01 9 6 -0.03 0.02 -0.01 0.01 -0.01 0.04 -0.03 0.07 -0.02 10 6 0.00 0.03 -0.03 -0.02 0.00 0.00 -0.03 0.00 0.00 11 6 -0.01 0.04 -0.02 -0.01 0.01 0.03 -0.03 0.06 0.00 12 6 0.11 -0.02 0.04 -0.02 0.00 -0.02 -0.01 -0.09 0.08 13 6 0.07 -0.04 0.05 0.00 0.03 -0.02 0.02 0.00 0.00 14 6 0.10 -0.02 0.03 0.01 0.08 -0.07 0.01 -0.05 0.03 15 6 0.02 -0.01 0.03 0.00 0.00 0.02 0.03 0.04 0.00 16 6 0.03 -0.03 0.04 0.00 -0.03 -0.02 0.02 0.00 0.00 17 6 -0.01 0.00 -0.01 0.03 0.03 0.07 0.01 0.05 0.01 18 6 -0.02 0.00 0.03 0.02 0.01 0.04 0.01 0.03 0.00 19 6 -0.02 0.03 -0.09 0.04 0.00 0.06 -0.01 0.03 -0.01 20 6 -0.04 0.00 -0.03 0.03 0.01 0.08 0.00 0.04 0.00 21 6 0.00 0.08 -0.10 0.02 0.00 0.00 -0.03 0.00 0.00 22 6 -0.02 0.05 -0.09 0.03 -0.01 0.05 -0.02 0.03 -0.01 23 6 0.02 0.07 -0.03 0.01 0.00 -0.03 -0.04 -0.06 0.01 24 6 0.00 0.09 -0.07 0.02 0.00 0.00 -0.04 0.00 0.00 25 6 0.02 0.01 0.01 -0.02 -0.02 -0.04 -0.03 -0.07 -0.01 26 6 0.01 0.04 -0.02 -0.01 -0.01 -0.03 -0.03 -0.06 0.00 27 6 0.04 0.00 0.02 0.01 -0.05 -0.11 -0.02 0.00 0.02 28 6 0.08 -0.02 0.05 -0.02 0.00 -0.01 0.01 0.00 -0.03 29 6 0.08 -0.01 0.04 0.00 -0.03 -0.09 0.02 -0.04 -0.07 30 6 0.07 -0.03 0.04 -0.02 0.00 0.03 0.01 0.03 -0.01 31 6 0.09 -0.04 0.06 -0.02 0.00 0.01 0.01 -0.02 0.03 32 6 0.04 0.02 -0.01 0.00 0.00 0.04 0.03 0.07 -0.01 33 6 0.06 -0.03 0.03 0.00 0.01 0.02 0.02 0.04 -0.01 34 6 0.01 0.02 -0.02 0.01 0.02 0.04 0.04 0.06 0.01 35 6 0.01 0.02 0.00 0.01 0.02 0.04 0.03 0.07 0.00 36 6 0.00 0.01 -0.06 0.03 0.00 0.00 0.01 0.00 0.00 37 6 -0.01 0.01 -0.03 0.03 0.03 0.05 0.02 0.05 0.01 38 6 0.02 0.03 -0.09 0.04 0.00 -0.06 -0.01 -0.03 0.01 39 6 0.00 0.01 -0.10 0.04 0.00 0.00 0.00 0.00 0.00 40 6 0.04 0.02 -0.02 0.02 0.01 -0.06 -0.03 -0.05 0.02 41 6 0.02 0.05 -0.09 0.03 0.01 -0.05 -0.02 -0.03 0.01 42 6 0.05 -0.02 0.03 0.01 0.01 -0.03 -0.02 -0.04 0.01 43 6 0.03 0.02 -0.01 0.01 0.01 -0.04 -0.03 -0.07 0.02 44 6 -0.08 -0.04 0.03 0.02 -0.06 0.00 0.00 -0.11 0.01 45 6 -0.02 -0.01 0.04 -0.01 0.03 0.00 -0.02 -0.02 0.00 46 6 -0.04 -0.01 0.02 -0.02 0.05 -0.01 0.00 -0.11 0.00 47 6 0.02 -0.02 0.02 -0.02 0.01 0.03 -0.02 0.03 0.01 48 6 0.02 -0.01 0.04 -0.01 -0.01 -0.02 -0.01 0.01 0.02 49 6 0.04 -0.01 -0.03 -0.03 0.00 0.08 0.01 0.04 -0.01 50 6 0.05 -0.02 0.02 -0.02 0.01 0.04 0.01 0.02 -0.01 51 6 0.02 0.06 -0.09 -0.03 -0.01 0.05 0.02 0.04 -0.02 52 6 0.05 0.00 -0.03 -0.03 -0.01 0.07 0.01 0.05 -0.03 53 6 0.02 0.09 -0.08 -0.01 -0.01 0.04 0.03 0.05 -0.02 54 6 -0.01 0.02 -0.02 0.01 -0.02 -0.04 0.04 -0.06 -0.01 55 6 0.01 0.00 -0.01 0.03 -0.03 -0.07 0.01 -0.05 -0.01 56 6 0.01 0.01 -0.03 0.03 -0.03 -0.05 0.02 -0.05 -0.01 57 6 0.06 -0.01 0.02 0.02 0.00 -0.04 0.00 -0.02 0.00 58 6 0.04 0.00 -0.03 0.03 -0.01 -0.08 0.00 -0.04 0.00 59 6 0.09 -0.05 0.06 0.01 -0.01 0.02 -0.02 -0.01 0.01 60 6 0.07 -0.02 0.03 0.01 0.00 -0.03 -0.02 -0.03 0.01 61 6 0.07 -0.05 0.05 0.01 0.03 -0.01 -0.02 0.02 0.00 62 6 -0.10 -0.02 0.03 0.01 0.01 -0.09 0.02 -0.03 0.09 63 6 -0.09 -0.05 0.06 0.01 0.01 -0.02 -0.02 0.01 -0.01 64 6 -0.11 -0.03 0.04 -0.01 0.03 -0.12 -0.02 -0.01 -0.01 65 6 -0.05 -0.02 0.03 0.01 -0.01 0.03 -0.02 0.04 -0.01 66 6 -0.07 -0.05 0.05 0.01 -0.03 0.01 -0.02 -0.02 0.00 67 6 -0.02 0.01 0.01 -0.02 0.02 0.04 -0.03 0.07 0.01 68 6 -0.02 0.00 0.03 -0.01 0.01 0.03 -0.02 0.04 0.00 69 6 0.01 -0.02 -0.06 -0.03 0.02 0.05 -0.02 0.03 0.01 70 6 0.01 -0.01 -0.01 -0.02 0.03 0.06 -0.02 0.05 0.01 71 6 0.00 0.02 -0.11 -0.04 0.00 0.00 0.01 0.00 0.00 72 6 0.02 -0.01 -0.08 -0.04 0.01 0.06 0.00 0.03 0.00 73 6 -0.02 0.06 -0.09 -0.03 0.01 -0.05 0.02 -0.04 0.02 74 6 0.00 0.05 -0.12 -0.03 0.00 0.00 0.01 0.00 0.00 75 6 -0.04 0.02 -0.01 0.00 0.00 -0.04 0.03 -0.07 0.01 76 6 -0.02 0.09 -0.08 -0.01 0.01 -0.04 0.03 -0.05 0.02 77 6 -0.02 -0.01 0.03 0.00 0.00 -0.02 0.03 -0.04 0.00 78 6 -0.01 0.02 0.00 0.01 -0.02 -0.04 0.03 -0.07 0.00 79 6 0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.02 0.02 80 6 0.02 0.00 0.03 0.02 -0.01 -0.04 0.01 -0.03 0.00 81 6 0.07 -0.02 0.04 0.02 0.00 0.01 0.00 0.00 -0.03 82 6 -0.01 -0.02 -0.06 -0.03 -0.02 -0.05 -0.02 -0.03 -0.01 83 6 0.00 -0.01 -0.06 -0.03 0.00 0.00 -0.03 0.00 0.00 84 6 -0.04 -0.01 -0.03 -0.03 0.00 -0.08 0.01 -0.04 0.01 85 6 -0.02 -0.01 -0.08 -0.04 -0.01 -0.06 0.00 -0.03 0.00 86 6 -0.07 -0.03 0.04 -0.02 0.00 -0.03 0.01 -0.03 0.01 87 6 -0.05 0.00 -0.03 -0.03 0.01 -0.07 0.01 -0.05 0.03 88 6 -0.07 -0.04 0.05 0.00 -0.03 0.02 0.02 0.00 0.00 89 6 -0.06 -0.03 0.03 0.00 -0.01 -0.02 0.02 -0.04 0.01 90 6 -0.03 -0.03 0.04 0.00 0.03 0.02 0.02 0.00 0.00 91 6 -0.02 -0.02 0.02 -0.02 -0.01 -0.03 -0.02 -0.03 -0.01 92 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.06 -0.02 -0.05 -0.01 93 6 -0.08 -0.02 0.05 -0.02 0.00 0.01 0.01 0.00 0.03 94 6 -0.05 -0.02 0.02 -0.02 -0.01 -0.04 0.01 -0.02 0.01 95 6 -0.09 -0.04 0.06 -0.02 0.00 -0.01 0.01 0.02 -0.03 96 6 0.02 -0.01 0.04 -0.01 -0.03 0.00 -0.02 0.02 0.00 97 6 0.02 0.00 0.03 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 98 6 -0.02 -0.01 0.04 -0.01 0.01 0.02 -0.01 -0.01 -0.02 99 6 -0.01 -0.03 0.02 -0.01 0.09 0.06 0.01 0.05 0.02 100 6 0.03 -0.01 0.03 0.02 0.01 0.02 -0.01 0.10 0.06 101 6 0.10 -0.02 0.03 0.01 -0.01 0.09 0.02 0.03 -0.09 102 6 0.11 -0.03 0.04 -0.01 -0.03 0.12 -0.02 0.01 0.01 103 6 0.08 -0.04 0.03 0.02 0.06 0.00 0.00 0.11 -0.01 104 6 0.04 -0.01 0.02 -0.02 -0.05 0.01 0.00 0.11 0.00 105 6 -0.04 0.00 0.02 0.01 0.05 0.11 -0.02 0.00 -0.02 106 6 -0.08 -0.01 0.04 0.00 0.03 0.09 0.02 0.04 0.07 107 6 -0.11 -0.02 0.04 -0.02 0.00 0.02 -0.01 0.09 -0.08 108 6 -0.10 -0.02 0.03 0.01 -0.08 0.07 0.01 0.05 -0.03 109 6 -0.12 -0.02 0.00 0.00 0.00 -0.09 -0.02 0.03 -0.08 110 1 -0.13 -0.01 -0.02 0.00 0.01 -0.10 -0.04 0.08 -0.16 111 6 -0.09 0.01 0.02 0.02 0.03 0.00 0.01 -0.04 0.12 112 1 -0.10 0.02 0.01 0.03 0.04 0.04 0.03 -0.02 0.21 113 6 -0.10 -0.02 0.00 0.02 -0.12 0.01 -0.01 -0.05 -0.02 114 1 -0.10 -0.01 -0.03 0.04 -0.20 0.05 -0.01 -0.04 -0.03 115 6 -0.02 0.01 -0.02 -0.02 0.11 0.00 -0.01 -0.05 0.03 116 1 -0.04 0.01 -0.05 -0.04 0.21 0.03 -0.01 -0.05 0.03 117 6 0.03 0.01 -0.02 0.00 -0.01 -0.09 -0.02 0.04 0.09 118 1 0.04 0.02 -0.05 0.00 -0.02 -0.10 -0.04 0.11 0.15 119 6 0.10 0.01 0.03 -0.02 -0.03 -0.01 0.02 -0.05 -0.11 120 1 0.09 0.03 0.03 -0.02 -0.03 0.03 0.03 -0.05 -0.20 121 6 0.12 0.01 0.03 -0.03 -0.04 0.05 -0.01 -0.09 0.05 122 1 0.13 0.02 0.02 -0.04 -0.08 0.13 -0.01 -0.11 0.09 123 6 0.09 -0.01 -0.01 0.01 0.08 -0.09 0.01 0.03 0.00 124 1 0.11 0.01 -0.04 0.02 0.15 -0.10 0.03 0.09 -0.01 125 6 0.04 -0.02 -0.01 -0.01 -0.09 -0.08 0.02 0.03 0.00 126 1 0.02 -0.02 -0.05 -0.02 -0.16 -0.08 0.03 0.09 0.01 127 6 -0.06 0.01 0.02 0.02 0.04 0.05 -0.01 -0.10 -0.04 128 1 -0.04 0.03 0.01 0.04 0.09 0.12 -0.01 -0.13 -0.08 129 6 -0.04 -0.02 -0.01 -0.01 0.09 0.08 0.02 -0.03 0.00 130 1 -0.02 -0.02 -0.05 -0.02 0.16 0.08 0.03 -0.09 -0.01 131 6 -0.10 0.01 0.03 -0.02 0.03 0.01 0.02 0.05 0.11 132 1 -0.09 0.03 0.03 -0.02 0.03 -0.03 0.03 0.05 0.20 133 6 0.06 0.01 0.02 0.02 -0.04 -0.05 -0.01 0.10 0.04 134 1 0.04 0.03 0.01 0.04 -0.09 -0.12 -0.01 0.13 0.08 135 6 -0.03 0.01 -0.02 0.00 0.01 0.09 -0.02 -0.04 -0.09 136 1 -0.04 0.02 -0.05 0.00 0.02 0.10 -0.04 -0.11 -0.15 137 6 0.09 0.01 0.02 0.02 -0.03 0.00 0.01 0.04 -0.12 138 1 0.10 0.02 0.01 0.03 -0.04 -0.04 0.03 0.02 -0.21 139 6 0.02 0.01 -0.02 -0.02 -0.11 0.00 -0.01 0.05 -0.03 140 1 0.04 0.01 -0.05 -0.04 -0.21 -0.03 -0.01 0.05 -0.03 141 6 0.12 -0.02 0.00 0.00 0.00 0.09 -0.02 -0.03 0.08 142 1 0.13 -0.01 -0.02 0.00 -0.01 0.10 -0.04 -0.08 0.16 143 6 0.10 -0.02 0.00 0.02 0.12 -0.01 -0.01 0.05 0.02 144 1 0.10 -0.01 -0.03 0.04 0.20 -0.05 -0.01 0.04 0.03 145 6 -0.09 -0.01 -0.01 0.01 -0.08 0.09 0.01 -0.03 0.00 146 1 -0.11 0.01 -0.04 0.02 -0.15 0.10 0.03 -0.09 0.01 147 6 -0.12 0.01 0.03 -0.03 0.04 -0.05 -0.01 0.09 -0.05 148 1 -0.13 0.02 0.02 -0.04 0.08 -0.13 -0.01 0.11 -0.09 149 6 0.00 0.14 -0.09 0.00 0.00 0.00 0.04 0.00 0.00 150 6 0.00 0.04 -0.04 0.01 0.00 0.00 0.06 0.00 0.00 151 1 0.00 0.05 0.02 0.04 0.00 0.00 0.15 0.00 0.00 152 1 0.00 0.10 0.01 0.01 0.00 0.00 0.11 0.00 0.00 37 38 39 A A A Frequencies -- 308.3359 314.9958 322.9392 Red. masses -- 8.2879 7.9886 7.6542 Frc consts -- 0.4642 0.4670 0.4703 IR Inten -- 2.2487 0.0989 0.4479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.00 0.03 0.02 -0.01 0.00 0.12 0.03 2 6 -0.04 0.05 -0.02 0.00 -0.07 -0.05 -0.03 -0.04 -0.08 3 6 -0.08 0.01 0.00 0.02 0.00 -0.02 -0.03 -0.01 -0.04 4 6 0.00 0.02 -0.11 -0.01 -0.02 0.09 -0.02 0.00 -0.03 5 6 0.00 0.02 -0.11 -0.03 -0.04 0.02 -0.03 -0.01 -0.04 6 6 0.02 -0.02 0.00 0.00 -0.01 0.03 -0.01 0.03 -0.02 7 6 0.02 0.01 -0.05 0.00 -0.04 0.13 -0.02 0.00 -0.01 8 6 0.01 -0.05 0.01 -0.01 -0.11 0.02 -0.01 0.04 -0.01 9 6 0.02 -0.05 0.02 0.01 0.01 0.01 -0.01 0.06 -0.03 10 6 0.00 -0.06 -0.01 0.00 -0.09 0.02 0.00 -0.02 0.02 11 6 0.00 -0.04 0.00 -0.01 -0.09 0.00 -0.01 -0.02 0.00 12 6 0.04 0.02 -0.01 0.01 0.00 0.02 0.05 -0.03 0.00 13 6 0.00 -0.04 0.06 0.01 0.05 -0.01 0.03 -0.03 0.02 14 6 0.03 0.01 -0.01 0.01 0.03 0.00 0.03 -0.11 0.05 15 6 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0.00 44 6 -0.03 0.05 -0.01 -0.01 0.12 -0.05 0.03 0.05 0.00 45 6 -0.02 0.10 0.04 0.04 -0.05 -0.02 0.02 -0.07 -0.03 46 6 -0.03 0.06 0.01 0.02 0.03 -0.02 0.02 0.06 0.00 47 6 0.00 0.07 0.11 0.03 -0.02 -0.01 0.00 -0.05 -0.05 48 6 -0.02 0.09 0.07 0.04 -0.03 -0.01 0.01 -0.10 -0.07 49 6 0.03 -0.01 0.10 0.01 0.00 0.00 -0.02 0.01 0.03 50 6 0.00 0.03 0.11 0.01 0.00 0.05 -0.01 -0.02 0.00 51 6 0.04 -0.04 0.05 0.01 0.00 0.02 -0.01 0.00 0.01 52 6 0.03 -0.05 0.11 0.01 0.00 0.00 -0.01 0.01 -0.01 53 6 0.03 -0.04 0.03 0.00 0.06 -0.02 -0.01 -0.05 0.03 54 6 0.02 0.05 0.03 0.01 0.03 0.03 0.01 -0.01 -0.02 55 6 0.02 0.06 0.09 0.01 0.01 0.01 0.01 -0.01 -0.03 56 6 0.03 0.05 0.04 0.01 0.08 0.09 0.01 -0.04 -0.06 57 6 0.00 -0.01 0.12 0.01 0.00 -0.05 0.00 -0.02 0.01 58 6 0.03 0.02 0.10 0.01 0.00 -0.02 0.01 -0.01 -0.02 59 6 -0.01 -0.07 0.09 0.01 0.01 0.00 -0.03 -0.10 0.10 60 6 0.00 -0.06 0.13 0.00 0.00 -0.02 -0.01 -0.05 0.08 61 6 -0.02 -0.08 0.05 0.00 0.06 -0.04 -0.03 -0.07 0.05 62 6 -0.02 0.01 -0.05 -0.04 -0.01 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0.08 -0.03 110 1 0.00 -0.01 0.01 -0.03 0.01 -0.03 0.04 0.14 -0.05 111 6 0.00 0.01 0.03 0.00 0.01 0.03 0.00 -0.02 -0.02 112 1 -0.01 0.02 0.02 0.00 0.01 0.04 0.01 -0.07 -0.05 113 6 0.00 0.01 0.00 -0.01 -0.03 0.02 0.00 -0.01 0.06 114 1 -0.01 0.05 -0.01 -0.02 -0.02 0.02 -0.02 0.00 0.08 115 6 0.02 -0.02 -0.01 -0.02 -0.03 -0.01 -0.01 0.00 0.02 116 1 0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 117 6 0.02 0.03 0.02 -0.02 0.00 0.00 -0.01 -0.06 -0.03 118 1 0.00 0.07 0.07 -0.03 0.02 0.03 -0.01 -0.11 -0.05 119 6 0.02 0.00 -0.01 -0.01 -0.01 -0.04 0.04 0.03 -0.05 120 1 0.01 0.01 0.00 0.00 -0.01 -0.05 0.03 0.08 -0.12 121 6 0.02 0.00 0.01 -0.02 -0.02 0.01 0.06 0.02 0.03 122 1 0.01 -0.01 0.03 -0.04 -0.05 0.05 0.07 0.04 -0.01 123 6 -0.01 -0.03 0.02 -0.02 0.01 0.00 -0.01 0.05 0.00 124 1 -0.03 -0.11 0.05 -0.02 -0.02 0.01 0.00 0.04 -0.02 125 6 0.01 0.02 0.02 -0.01 0.01 0.00 -0.03 -0.06 0.01 126 1 0.01 0.00 0.03 -0.02 -0.01 0.00 -0.05 -0.13 0.00 127 6 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.04 -0.03 0.00 128 1 -0.01 -0.04 -0.05 -0.03 -0.04 -0.04 -0.05 -0.06 -0.04 129 6 -0.01 0.02 0.02 0.01 0.01 0.00 -0.03 0.06 -0.01 130 1 -0.01 0.00 0.03 0.02 -0.02 0.00 -0.05 0.13 0.00 131 6 -0.02 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 0.05 132 1 -0.01 0.01 0.00 0.00 -0.01 -0.05 0.03 -0.08 0.12 133 6 0.00 -0.01 -0.02 0.01 -0.01 -0.01 -0.04 0.03 0.00 134 1 0.01 -0.03 -0.05 0.03 -0.04 -0.04 -0.05 0.06 0.04 135 6 -0.02 0.03 0.02 0.02 0.00 0.00 -0.01 0.06 0.03 136 1 0.00 0.07 0.07 0.03 0.02 0.03 -0.01 0.11 0.05 137 6 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.02 0.02 138 1 0.01 0.02 0.02 0.00 0.01 0.03 0.01 0.07 0.05 139 6 -0.02 -0.02 -0.01 0.02 -0.03 -0.01 -0.01 0.00 -0.02 140 1 -0.02 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.01 141 6 -0.01 -0.01 0.02 0.02 0.00 0.00 0.03 -0.08 0.03 142 1 0.00 -0.01 0.01 0.03 0.01 -0.03 0.04 -0.14 0.05 143 6 0.00 0.01 0.00 0.01 -0.03 0.02 0.00 0.01 -0.06 144 1 0.01 0.05 -0.01 0.02 -0.02 0.02 -0.02 0.00 -0.08 145 6 0.01 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.05 0.00 146 1 0.03 -0.11 0.05 0.02 -0.02 0.01 0.00 -0.04 0.02 147 6 -0.02 0.00 0.01 0.02 -0.02 0.01 0.06 -0.02 -0.03 148 1 -0.01 -0.01 0.02 0.04 -0.05 0.05 0.07 -0.04 0.01 149 6 0.00 0.07 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 150 6 0.00 -0.16 -0.02 0.00 0.01 0.01 -0.06 0.00 0.00 151 1 0.00 -0.15 0.16 0.00 0.02 -0.06 -0.28 0.00 0.00 152 1 0.00 -0.02 0.07 0.00 -0.02 -0.04 -0.12 0.00 0.00 46 47 48 A A A Frequencies -- 343.7680 344.2807 345.4291 Red. masses -- 9.0322 10.6255 8.5782 Frc consts -- 0.6289 0.7420 0.6031 IR Inten -- 0.0690 2.5245 0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.02 0.02 -0.03 -0.01 0.08 -0.09 -0.01 2 6 0.00 -0.03 -0.07 0.00 0.01 -0.01 0.04 -0.01 0.06 3 6 0.00 -0.02 -0.08 -0.01 -0.02 -0.02 0.06 -0.03 0.00 4 6 0.02 -0.01 0.11 0.01 0.01 -0.16 -0.03 0.00 0.04 5 6 0.02 0.02 0.06 0.01 0.00 -0.09 -0.03 0.01 0.14 6 6 0.02 -0.01 0.01 0.00 -0.02 0.02 -0.05 0.02 -0.08 7 6 0.02 0.02 -0.01 0.00 0.01 -0.05 -0.05 0.02 -0.04 8 6 0.00 -0.05 0.02 0.00 0.10 -0.01 0.01 -0.06 -0.01 9 6 0.00 -0.03 0.01 0.00 0.04 0.00 0.00 -0.05 -0.02 10 6 -0.02 0.00 0.00 0.00 0.08 0.01 0.05 0.00 0.00 11 6 -0.01 -0.07 0.01 0.00 0.15 0.01 0.05 -0.08 -0.02 12 6 0.03 -0.02 0.06 0.01 -0.02 0.03 -0.06 0.02 -0.02 13 6 -0.01 0.09 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.03 14 6 0.00 0.01 0.02 0.02 -0.03 0.02 -0.02 0.03 -0.02 15 6 -0.03 0.04 0.00 0.02 -0.05 0.00 0.04 -0.03 -0.02 16 6 -0.03 0.15 0.01 0.02 -0.06 0.00 0.05 -0.06 -0.03 17 6 -0.01 -0.08 -0.05 0.00 0.04 0.04 0.03 -0.01 -0.05 18 6 -0.01 -0.07 -0.07 0.00 0.04 0.04 0.03 -0.03 -0.02 19 6 0.04 -0.02 0.09 0.00 -0.01 -0.19 -0.04 0.00 -0.07 20 6 0.03 -0.02 0.11 0.01 -0.01 -0.16 -0.02 0.00 -0.04 21 6 0.02 0.00 0.00 0.00 -0.06 0.06 -0.05 0.00 0.00 22 6 0.02 -0.02 0.05 0.00 -0.03 -0.01 -0.06 0.01 -0.08 23 6 0.00 0.05 -0.02 0.00 0.10 -0.01 0.01 0.06 0.01 24 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 25 6 -0.01 0.06 -0.01 0.00 0.10 0.01 0.04 0.07 0.02 26 6 -0.01 0.07 -0.01 0.00 0.15 0.01 0.05 0.08 0.02 27 6 0.01 0.08 0.04 -0.01 0.01 0.02 0.03 0.06 0.01 28 6 0.02 0.01 -0.13 0.02 0.00 0.08 -0.03 0.02 -0.08 29 6 0.02 0.03 -0.08 0.02 0.00 0.03 -0.03 0.03 -0.07 30 6 0.01 -0.06 0.06 0.01 0.03 -0.03 -0.04 -0.03 0.04 31 6 0.02 -0.01 -0.01 0.01 0.00 0.02 -0.05 0.01 -0.03 32 6 -0.01 -0.05 0.02 0.02 -0.08 0.00 -0.01 0.06 0.00 33 6 -0.01 -0.03 0.03 0.01 -0.01 -0.01 -0.01 0.03 -0.01 34 6 -0.03 -0.06 -0.01 0.01 -0.11 -0.02 0.04 0.06 0.00 35 6 -0.03 -0.01 0.01 0.02 -0.13 -0.01 0.03 0.06 0.00 36 6 0.00 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.00 37 6 -0.02 -0.08 -0.04 0.00 0.04 0.07 0.03 0.00 -0.04 38 6 0.04 0.02 -0.09 0.00 -0.01 -0.19 -0.04 0.00 0.07 39 6 0.02 0.00 0.00 0.00 -0.03 -0.16 -0.03 0.00 0.00 40 6 0.02 0.01 -0.01 0.00 -0.02 0.02 -0.05 -0.02 0.08 41 6 0.02 0.02 -0.05 0.00 -0.03 -0.01 -0.06 -0.01 0.08 42 6 0.00 0.04 0.00 0.00 0.11 -0.01 0.00 0.05 -0.01 43 6 0.00 0.03 -0.01 0.00 0.04 0.00 0.00 0.05 0.02 44 6 -0.02 -0.03 -0.02 0.01 0.01 0.00 0.01 -0.03 0.04 45 6 -0.03 -0.04 0.00 0.00 0.07 0.01 0.05 0.09 0.04 46 6 -0.04 -0.08 -0.03 0.01 0.02 0.00 0.06 0.04 0.03 47 6 0.00 0.05 0.07 0.00 -0.01 -0.01 0.03 0.00 -0.02 48 6 -0.01 0.08 0.08 -0.01 0.01 0.00 0.04 0.08 0.04 49 6 0.02 -0.02 -0.07 0.01 0.00 0.17 -0.02 -0.04 0.03 50 6 0.01 -0.01 -0.09 0.01 0.02 0.11 -0.02 -0.01 -0.06 51 6 0.00 -0.06 0.06 0.00 0.04 -0.06 -0.05 -0.05 0.09 52 6 0.01 -0.05 0.04 0.01 0.02 0.00 -0.04 -0.07 0.11 53 6 -0.02 -0.07 0.04 0.00 -0.04 -0.01 -0.02 0.01 0.03 54 6 -0.03 0.06 0.01 -0.01 -0.11 -0.02 0.04 -0.06 0.00 55 6 -0.01 0.08 0.05 0.00 0.04 0.04 0.03 0.01 0.05 56 6 -0.02 0.08 0.04 0.00 0.04 0.07 0.03 0.00 0.04 57 6 0.02 0.01 -0.12 -0.01 0.01 -0.16 -0.03 0.00 -0.04 58 6 0.03 0.02 -0.11 -0.01 -0.01 -0.15 -0.02 0.00 0.04 59 6 0.02 -0.09 0.10 0.01 0.01 -0.01 -0.06 -0.03 -0.01 60 6 0.02 -0.02 0.01 0.00 0.01 -0.05 -0.05 -0.02 0.04 61 6 -0.01 -0.05 0.06 0.00 0.04 -0.01 0.00 0.01 -0.03 62 6 0.03 0.04 0.07 0.02 0.00 -0.02 -0.06 0.02 0.09 63 6 0.02 0.09 -0.10 -0.01 0.01 -0.01 -0.06 0.03 0.01 64 6 0.03 0.06 -0.04 0.00 0.00 -0.01 -0.07 0.03 0.01 65 6 0.00 -0.04 0.00 0.00 0.11 -0.01 0.00 -0.05 0.01 66 6 -0.01 0.05 -0.06 0.00 0.04 -0.01 0.00 -0.01 0.03 67 6 -0.01 -0.06 0.01 0.00 0.10 0.01 0.04 -0.07 -0.02 68 6 -0.02 -0.10 0.00 0.01 0.15 0.01 0.05 -0.01 0.01 69 6 -0.01 0.01 0.03 0.00 -0.05 -0.03 0.03 -0.05 -0.03 70 6 -0.01 0.03 0.07 0.00 -0.03 -0.05 0.03 -0.06 -0.03 71 6 0.02 0.00 0.00 0.00 -0.01 0.22 -0.04 0.00 0.00 72 6 0.02 -0.01 -0.03 0.00 0.01 0.19 -0.01 -0.04 0.01 73 6 0.00 0.07 -0.06 0.00 0.04 -0.06 -0.05 0.05 -0.09 74 6 0.01 0.00 0.00 0.00 0.02 0.02 -0.06 0.00 0.00 75 6 -0.01 0.05 -0.02 -0.02 -0.08 0.01 -0.01 -0.06 0.00 76 6 -0.02 0.07 -0.04 0.00 -0.04 -0.01 -0.02 -0.01 -0.03 77 6 -0.03 -0.04 0.00 -0.02 -0.05 0.00 0.04 0.03 0.02 78 6 -0.03 0.01 -0.01 -0.02 -0.13 -0.01 0.03 -0.06 0.00 79 6 0.00 0.03 0.07 0.00 0.01 -0.01 0.04 0.01 -0.06 80 6 -0.01 0.07 0.07 0.00 0.04 0.04 0.03 0.03 0.02 81 6 0.02 -0.02 -0.06 -0.01 0.00 -0.09 -0.03 -0.01 -0.14 82 6 -0.01 -0.01 -0.03 0.00 -0.05 -0.03 0.03 0.05 0.03 83 6 -0.01 0.00 0.00 0.00 -0.06 -0.06 0.05 0.00 0.00 84 6 0.02 0.02 0.08 -0.01 0.00 0.17 -0.02 0.04 -0.03 85 6 0.02 0.01 0.03 0.00 0.01 0.19 -0.01 0.04 -0.01 86 6 0.01 0.06 -0.06 -0.01 0.03 -0.03 -0.04 0.03 -0.04 87 6 0.01 0.05 -0.04 -0.01 0.02 0.00 -0.04 0.07 -0.11 88 6 -0.01 -0.09 0.00 -0.02 -0.04 0.01 -0.01 -0.02 0.03 89 6 -0.01 0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.03 0.01 90 6 -0.03 -0.15 -0.01 -0.02 -0.06 0.00 0.05 0.06 0.03 91 6 0.00 -0.05 -0.07 0.00 -0.01 -0.01 0.03 0.00 0.02 92 6 -0.01 -0.03 -0.07 0.00 -0.03 -0.05 0.03 0.06 0.03 93 6 0.02 -0.01 0.13 -0.02 0.00 0.08 -0.03 -0.02 0.08 94 6 0.01 0.01 0.09 -0.01 0.02 0.11 -0.02 0.01 0.06 95 6 0.02 0.01 0.01 -0.01 0.00 0.02 -0.05 -0.01 0.03 96 6 -0.03 0.04 0.00 0.00 0.07 0.01 0.05 -0.09 -0.04 97 6 -0.02 0.10 0.00 -0.01 0.15 0.01 0.05 0.01 -0.01 98 6 -0.01 -0.08 -0.08 0.01 0.01 0.00 0.04 -0.08 -0.04 99 6 -0.03 -0.09 0.02 -0.02 -0.03 -0.01 0.08 0.09 0.01 100 6 0.00 0.02 0.08 0.01 -0.02 -0.02 0.06 0.03 0.00 101 6 0.03 -0.04 -0.07 -0.02 0.00 -0.02 -0.06 -0.02 -0.09 102 6 0.03 -0.06 0.04 0.00 0.00 -0.01 -0.07 -0.03 -0.01 103 6 -0.02 0.03 0.02 -0.01 0.01 0.00 0.01 0.03 -0.04 104 6 -0.04 0.08 0.03 -0.01 0.02 0.00 0.06 -0.04 -0.03 105 6 0.01 -0.08 -0.04 0.01 0.01 0.02 0.03 -0.06 -0.01 106 6 0.02 -0.03 0.08 -0.02 0.00 0.03 -0.03 -0.03 0.07 107 6 0.03 0.02 -0.06 -0.01 -0.02 0.03 -0.06 -0.02 0.02 108 6 0.00 -0.01 -0.02 -0.02 -0.03 0.02 -0.02 -0.03 0.02 109 6 0.05 0.02 0.02 0.00 0.01 -0.01 -0.06 0.00 -0.01 110 1 0.06 -0.01 0.05 0.00 0.01 -0.02 -0.08 -0.02 -0.04 111 6 0.03 0.04 0.05 0.02 -0.01 0.03 -0.06 0.04 -0.01 112 1 0.03 0.04 0.07 0.04 -0.01 0.08 -0.09 0.07 -0.08 113 6 0.02 -0.03 0.05 0.01 0.00 0.00 -0.01 -0.04 0.02 114 1 0.01 -0.07 0.12 0.01 -0.01 0.00 0.01 -0.08 0.01 115 6 -0.02 -0.05 -0.07 0.01 -0.02 0.01 0.10 -0.01 0.00 116 1 -0.03 -0.08 -0.12 0.03 -0.06 0.00 0.10 -0.07 -0.03 117 6 0.01 0.06 -0.01 0.00 0.01 0.03 0.08 0.00 0.00 118 1 0.01 0.07 -0.02 -0.01 0.02 0.04 0.07 -0.07 -0.01 119 6 0.01 0.03 -0.02 0.03 -0.01 -0.01 -0.06 0.01 -0.02 120 1 0.01 0.03 0.00 0.04 -0.01 -0.05 -0.06 -0.01 0.02 121 6 0.02 0.00 0.08 0.02 -0.02 0.03 -0.08 0.01 0.01 122 1 0.02 -0.01 0.15 0.01 -0.02 0.04 -0.09 -0.01 0.06 123 6 -0.04 -0.05 -0.01 0.02 -0.02 0.00 0.01 0.03 0.04 124 1 -0.03 -0.13 -0.03 0.03 -0.02 -0.01 -0.01 0.09 0.08 125 6 -0.06 0.00 -0.02 0.02 -0.01 0.00 0.07 -0.04 0.04 126 1 -0.07 -0.05 -0.03 0.03 0.01 0.00 0.10 -0.02 0.08 127 6 0.01 -0.01 -0.06 0.00 -0.03 -0.03 0.02 0.02 -0.06 128 1 0.00 -0.02 -0.08 -0.01 -0.05 -0.04 0.04 0.03 -0.16 129 6 -0.06 0.00 0.02 -0.02 -0.01 0.00 0.07 0.04 -0.04 130 1 -0.07 0.05 0.03 -0.03 0.01 0.00 0.10 0.02 -0.08 131 6 0.01 -0.03 0.02 -0.03 -0.01 -0.01 -0.06 -0.01 0.02 132 1 0.00 -0.03 0.00 -0.04 -0.01 -0.05 -0.06 0.01 -0.02 133 6 0.01 0.01 0.06 0.00 -0.03 -0.03 0.02 -0.02 0.06 134 1 0.00 0.02 0.08 0.01 -0.05 -0.04 0.04 -0.03 0.16 135 6 0.01 -0.06 0.01 0.00 0.01 0.03 0.08 0.00 0.00 136 1 0.02 -0.07 0.02 0.01 0.02 0.04 0.07 0.07 0.01 137 6 0.03 -0.04 -0.05 -0.02 -0.01 0.03 -0.06 -0.04 0.01 138 1 0.03 -0.04 -0.07 -0.04 -0.01 0.08 -0.09 -0.07 0.08 139 6 -0.02 0.05 0.07 -0.01 -0.02 0.00 0.10 0.01 0.00 140 1 -0.03 0.08 0.12 -0.03 -0.06 0.00 0.10 0.07 0.03 141 6 0.05 -0.02 -0.02 0.00 0.01 -0.01 -0.06 0.00 0.01 142 1 0.06 0.01 -0.05 0.00 0.01 -0.02 -0.08 0.02 0.04 143 6 0.02 0.03 -0.05 -0.01 0.00 0.00 -0.01 0.04 -0.02 144 1 0.01 0.07 -0.12 -0.01 -0.01 0.00 0.01 0.08 -0.01 145 6 -0.04 0.05 0.01 -0.02 -0.02 0.00 0.01 -0.03 -0.04 146 1 -0.03 0.13 0.03 -0.03 -0.02 -0.01 -0.01 -0.09 -0.08 147 6 0.02 0.00 -0.08 -0.02 -0.02 0.03 -0.08 -0.01 -0.01 148 1 0.02 0.01 -0.15 -0.01 -0.02 0.04 -0.09 0.01 -0.06 149 6 -0.02 0.00 0.00 0.00 -0.15 0.03 0.00 0.00 0.00 150 6 -0.04 0.00 0.00 0.00 -0.16 -0.02 0.06 0.00 0.00 151 1 -0.14 0.00 0.00 0.00 -0.11 -0.08 0.17 0.00 0.00 152 1 -0.10 0.00 0.00 0.00 -0.20 -0.11 0.10 0.00 0.00 49 50 51 A A A Frequencies -- 347.6681 354.3614 357.4238 Red. masses -- 8.7751 6.8930 6.9681 Frc consts -- 0.6249 0.5100 0.5245 IR Inten -- 0.0789 0.0250 1.0326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.02 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0.03 0.04 0.11 0.04 -0.03 -0.11 -0.02 0.00 0.01 21 6 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 6 -0.02 0.05 -0.02 0.00 -0.05 0.04 -0.03 -0.02 0.01 23 6 -0.05 -0.06 0.04 -0.05 -0.02 -0.03 0.02 0.08 -0.04 24 6 -0.06 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 25 6 -0.01 0.00 0.04 -0.01 -0.07 -0.02 0.05 -0.03 -0.03 26 6 -0.02 -0.01 0.03 -0.03 -0.07 -0.03 0.04 0.01 -0.03 27 6 0.08 0.03 0.05 0.06 -0.02 0.01 0.00 -0.05 -0.01 28 6 0.04 0.03 0.06 0.04 0.01 0.04 -0.05 -0.02 0.11 29 6 0.07 0.01 0.06 0.06 -0.01 0.06 -0.04 -0.02 0.06 30 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.02 31 6 -0.03 0.03 0.03 -0.01 0.02 0.00 -0.05 -0.04 0.12 32 6 -0.04 -0.06 0.02 -0.05 -0.01 0.01 0.02 -0.07 0.01 33 6 -0.05 0.01 -0.01 -0.04 -0.03 0.02 0.01 -0.03 0.01 34 6 0.00 -0.02 0.03 0.00 0.06 -0.01 0.03 0.01 0.02 35 6 0.00 -0.05 0.02 -0.03 0.07 0.01 0.04 -0.02 0.01 36 6 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 37 6 0.04 0.05 0.10 0.04 -0.03 -0.09 0.01 0.03 0.05 38 6 0.03 -0.03 -0.08 0.03 0.03 0.06 -0.03 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0.00 -0.07 0.20 149 6 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 150 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 151 1 -0.05 0.00 0.00 0.13 0.00 0.00 0.06 0.00 0.00 152 1 -0.08 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 363.7393 366.7134 372.5734 Red. masses -- 8.9574 7.9946 7.9960 Frc consts -- 0.6983 0.6334 0.6540 IR Inten -- 1.9058 0.2650 0.0312 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.02 -0.02 -0.04 0.01 0.00 0.00 -0.02 2 6 0.00 0.02 0.04 0.00 -0.02 -0.01 0.00 0.04 0.02 3 6 0.02 0.04 0.02 -0.01 -0.02 0.02 -0.01 -0.01 -0.05 4 6 -0.02 0.00 0.00 -0.01 -0.01 0.05 0.00 -0.01 -0.10 5 6 -0.02 0.01 0.06 0.00 -0.01 0.01 0.01 0.02 -0.04 6 6 -0.02 0.08 -0.09 0.01 0.06 -0.04 0.00 -0.10 0.12 7 6 -0.03 0.00 0.01 0.01 -0.02 0.07 0.00 -0.04 0.04 8 6 0.02 0.10 -0.02 0.01 0.06 -0.06 -0.01 -0.03 0.01 9 6 0.00 0.09 -0.06 0.02 0.14 -0.08 0.00 -0.05 0.04 10 6 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.08 0.01 0.00 -0.10 -0.05 -0.01 -0.04 -0.01 12 6 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0.07 0.00 -0.03 0.01 142 1 -0.05 -0.03 0.09 -0.04 -0.15 0.14 -0.01 -0.02 0.04 143 6 0.00 -0.01 0.03 0.00 0.03 -0.02 0.02 0.06 -0.05 144 1 -0.01 -0.08 0.08 0.01 0.04 0.00 0.03 0.12 -0.09 145 6 0.00 0.01 0.00 0.02 -0.07 0.01 -0.02 0.01 0.00 146 1 -0.02 0.12 -0.03 0.04 -0.13 0.04 -0.02 0.04 0.00 147 6 0.00 -0.01 0.00 0.02 -0.01 -0.02 -0.03 0.02 -0.09 148 1 -0.02 0.02 0.00 0.02 0.00 -0.03 -0.04 0.06 -0.17 149 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 150 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 151 1 -0.17 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 152 1 -0.12 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 55 56 57 A A A Frequencies -- 375.3597 375.5123 379.1030 Red. masses -- 4.6584 4.7697 8.9653 Frc consts -- 0.3867 0.3963 0.7591 IR Inten -- 0.0125 0.0933 1.6901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.08 0.01 -0.01 0.05 -0.04 2 6 0.01 0.01 0.02 -0.01 -0.01 -0.03 0.03 -0.03 -0.06 3 6 0.01 0.04 0.05 -0.01 -0.04 -0.06 0.04 0.02 -0.06 4 6 -0.01 -0.01 0.01 0.01 0.00 0.01 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0.01 0.01 0.05 -0.04 100 6 0.01 -0.04 -0.05 0.01 -0.04 -0.06 -0.04 0.02 -0.06 101 6 -0.01 0.01 0.07 -0.01 0.01 0.07 -0.01 0.00 0.01 102 6 0.01 0.04 -0.06 0.01 0.04 -0.05 0.00 -0.02 0.03 103 6 -0.01 -0.06 0.03 -0.02 -0.06 0.02 -0.02 0.04 -0.07 104 6 0.01 0.06 0.02 0.01 0.05 0.01 0.01 -0.07 -0.07 105 6 -0.01 -0.04 -0.05 -0.01 -0.04 -0.05 -0.02 0.06 0.02 106 6 0.01 0.01 0.07 0.01 0.00 0.06 0.00 0.02 -0.06 107 6 -0.01 0.04 -0.06 -0.01 0.04 -0.06 0.04 0.00 -0.02 108 6 0.01 -0.06 0.03 0.01 -0.06 0.02 0.00 0.00 -0.03 109 6 0.01 -0.05 0.09 -0.01 0.05 -0.09 0.03 -0.06 0.01 110 1 0.03 -0.10 0.15 -0.02 0.10 -0.16 0.02 -0.11 0.02 111 6 -0.01 0.00 -0.11 0.02 0.02 0.11 0.04 0.05 -0.01 112 1 -0.03 -0.02 -0.18 0.03 0.04 0.19 0.02 0.08 -0.01 113 6 -0.01 0.10 -0.04 0.02 -0.10 0.04 0.04 -0.02 -0.04 114 1 -0.03 0.17 -0.08 0.04 -0.18 0.08 0.05 -0.05 -0.02 115 6 0.01 -0.10 -0.02 -0.01 0.11 0.02 -0.01 0.01 -0.07 116 1 0.03 -0.17 -0.04 -0.03 0.19 0.05 -0.02 0.04 -0.08 117 6 -0.01 0.06 0.08 0.02 -0.06 -0.09 0.01 0.08 -0.02 118 1 -0.03 0.12 0.14 0.03 -0.11 -0.14 0.02 0.13 -0.01 119 6 0.01 -0.01 -0.10 -0.02 0.01 0.10 -0.04 -0.01 -0.02 120 1 0.03 -0.01 -0.17 -0.03 0.00 0.18 -0.03 -0.03 -0.01 121 6 -0.01 -0.06 0.08 0.01 0.05 -0.08 -0.06 -0.04 0.06 122 1 -0.03 -0.09 0.15 0.02 0.08 -0.14 -0.08 -0.07 0.14 123 6 0.01 0.09 -0.04 -0.01 -0.10 0.03 -0.01 0.01 -0.07 124 1 0.03 0.16 -0.06 -0.03 -0.18 0.05 -0.01 0.00 -0.08 125 6 -0.01 -0.10 -0.03 0.01 0.10 0.02 -0.03 -0.05 -0.06 126 1 -0.02 -0.17 -0.04 0.02 0.16 0.02 -0.04 -0.14 -0.07 127 6 0.01 0.07 0.08 -0.01 -0.06 -0.09 0.06 0.06 -0.01 128 1 0.03 0.12 0.14 -0.02 -0.10 -0.15 0.07 0.09 0.04 129 6 -0.01 0.10 0.03 -0.01 0.09 0.02 0.03 -0.05 -0.06 130 1 -0.02 0.18 0.04 -0.02 0.16 0.02 0.04 -0.14 -0.07 131 6 0.01 0.01 0.10 0.02 0.01 0.10 0.04 -0.01 -0.02 132 1 0.03 0.01 0.17 0.03 0.00 0.17 0.03 -0.03 -0.01 133 6 0.01 -0.07 -0.08 0.01 -0.06 -0.08 -0.06 0.06 -0.01 134 1 0.03 -0.12 -0.15 0.02 -0.10 -0.15 -0.07 0.09 0.04 135 6 -0.02 -0.06 -0.09 -0.01 -0.06 -0.08 -0.01 0.08 -0.02 136 1 -0.03 -0.12 -0.14 -0.03 -0.11 -0.13 -0.02 0.13 -0.01 137 6 -0.02 0.00 0.11 -0.02 0.02 0.10 -0.04 0.05 -0.01 138 1 -0.03 0.02 0.19 -0.03 0.04 0.18 -0.02 0.08 -0.01 139 6 0.01 0.10 0.02 0.01 0.10 0.02 0.01 0.01 -0.07 140 1 0.03 0.17 0.05 0.03 0.18 0.05 0.02 0.04 -0.08 141 6 0.02 0.05 -0.09 0.01 0.05 -0.09 -0.03 -0.06 0.01 142 1 0.03 0.10 -0.15 0.02 0.09 -0.15 -0.02 -0.11 0.02 143 6 -0.01 -0.10 0.04 -0.02 -0.10 0.04 -0.04 -0.02 -0.04 144 1 -0.03 -0.17 0.08 -0.04 -0.17 0.08 -0.05 -0.05 -0.02 145 6 0.01 -0.10 0.04 0.01 -0.10 0.03 0.01 0.01 -0.07 146 1 0.03 -0.17 0.06 0.02 -0.18 0.05 0.01 0.00 -0.08 147 6 -0.01 0.06 -0.09 0.00 0.05 -0.08 0.06 -0.04 0.06 148 1 -0.03 0.09 -0.16 -0.02 0.07 -0.14 0.08 -0.07 0.14 149 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.16 -0.09 150 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.01 151 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.07 152 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.06 0.03 58 59 60 A A A Frequencies -- 385.2098 392.8633 394.7362 Red. masses -- 9.4254 7.3091 7.2122 Frc consts -- 0.8240 0.6647 0.6621 IR Inten -- 0.3079 0.4505 0.7495 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.09 0.04 0.00 0.03 0.02 0.01 2 6 0.00 0.03 0.03 -0.04 -0.01 -0.04 -0.07 0.00 0.00 3 6 -0.01 0.01 0.03 -0.06 0.02 0.01 -0.07 0.02 0.01 4 6 0.00 -0.01 -0.03 0.04 -0.01 0.12 -0.05 0.01 -0.03 5 6 0.01 -0.02 -0.08 0.04 0.01 0.00 -0.08 0.00 0.01 6 6 0.01 0.02 -0.01 0.03 -0.04 0.06 0.01 0.00 -0.01 7 6 0.00 -0.02 0.03 0.06 -0.03 0.09 0.01 0.02 -0.03 8 6 0.00 -0.10 0.02 -0.01 -0.02 0.01 0.03 0.01 0.00 9 6 0.01 0.04 -0.02 0.00 -0.03 0.03 0.04 -0.04 0.01 10 6 0.00 -0.07 -0.01 0.00 0.04 0.02 0.00 0.04 -0.02 11 6 0.00 -0.07 0.00 -0.02 0.03 0.00 0.02 0.02 0.00 12 6 0.00 -0.02 -0.06 0.09 -0.05 0.04 0.04 -0.02 0.04 13 6 0.03 -0.05 0.00 0.00 -0.02 0.01 0.08 0.01 0.01 14 6 0.04 -0.06 -0.02 0.02 -0.07 0.03 0.10 -0.03 0.02 15 6 0.01 0.12 0.06 -0.05 -0.05 -0.03 0.02 -0.03 -0.01 16 6 0.02 0.01 0.01 -0.07 -0.03 0.00 0.04 0.00 0.01 17 6 -0.01 0.04 0.05 -0.03 -0.01 0.01 -0.03 -0.02 -0.03 18 6 0.01 0.12 0.10 -0.03 -0.05 -0.05 -0.04 -0.04 -0.02 19 6 -0.01 0.01 0.06 0.02 0.01 -0.02 -0.02 0.01 -0.01 20 6 -0.01 0.02 0.04 0.01 0.01 0.08 -0.03 0.00 -0.03 21 6 0.00 0.02 -0.06 0.00 0.01 -0.05 0.00 -0.01 0.05 22 6 0.01 0.03 -0.03 0.02 0.01 -0.02 0.00 0.00 0.02 23 6 0.00 -0.10 0.02 0.01 -0.02 0.01 -0.03 0.01 0.00 24 6 0.00 -0.11 0.03 0.00 -0.03 0.00 0.00 0.02 0.02 25 6 0.00 0.07 0.03 0.03 0.01 0.00 -0.01 -0.03 0.00 26 6 0.00 -0.07 0.00 0.02 0.03 0.00 -0.02 0.02 0.00 27 6 -0.04 -0.06 -0.01 -0.06 0.03 0.02 -0.08 -0.03 -0.06 28 6 -0.01 -0.01 0.09 0.05 -0.01 0.00 -0.07 -0.01 -0.01 29 6 0.00 -0.05 0.05 0.02 0.01 0.02 -0.09 -0.01 -0.08 30 6 0.01 0.08 -0.10 0.05 0.02 -0.01 0.02 0.03 -0.04 31 6 0.01 0.03 -0.07 0.08 -0.02 0.02 0.01 -0.01 -0.01 32 6 0.00 0.07 -0.02 0.00 0.06 -0.02 0.04 0.02 -0.01 33 6 0.02 0.06 -0.05 0.01 0.04 -0.02 0.05 0.03 -0.03 34 6 0.00 -0.06 -0.04 -0.04 0.00 0.00 0.00 0.02 0.01 35 6 -0.01 0.07 0.00 -0.04 0.00 -0.01 0.02 -0.01 -0.01 36 6 0.00 -0.07 -0.07 0.00 0.04 -0.02 0.00 0.00 0.00 37 6 0.00 -0.06 -0.06 -0.03 0.01 0.01 -0.01 0.00 0.00 38 6 0.01 0.01 0.06 -0.02 0.01 -0.02 0.02 0.01 -0.01 39 6 0.00 0.00 0.07 0.00 0.02 -0.07 0.00 0.00 -0.01 40 6 -0.01 0.02 -0.01 -0.03 -0.04 0.06 -0.01 0.00 -0.01 41 6 -0.01 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.00 0.02 42 6 0.01 0.15 -0.03 -0.01 -0.01 -0.01 -0.06 -0.08 0.01 43 6 -0.01 0.04 -0.02 0.00 -0.03 0.03 -0.04 -0.04 0.01 44 6 0.01 0.02 -0.03 -0.01 0.00 -0.01 0.10 0.04 -0.01 45 6 -0.03 0.01 -0.01 -0.07 0.02 0.01 0.02 -0.01 -0.02 46 6 -0.02 0.00 -0.02 -0.09 0.00 -0.01 0.05 0.04 0.01 47 6 -0.02 0.03 0.07 -0.03 -0.01 0.01 -0.05 0.04 0.08 48 6 -0.03 -0.04 -0.03 -0.06 0.03 0.02 -0.06 0.02 0.00 49 6 0.00 0.01 0.02 0.02 0.00 -0.01 -0.03 0.01 0.05 50 6 -0.01 0.03 0.13 0.02 -0.01 0.00 -0.05 0.02 0.08 51 6 0.01 -0.05 0.07 0.02 0.03 -0.02 0.02 -0.01 0.00 52 6 0.01 0.02 -0.02 0.04 0.02 -0.03 0.01 0.01 -0.01 53 6 0.00 0.01 0.01 0.00 0.01 0.01 0.03 0.01 0.00 54 6 0.00 -0.06 -0.04 0.04 0.00 0.00 0.00 0.02 0.01 55 6 0.01 0.04 0.05 0.03 -0.01 0.01 0.03 -0.02 -0.03 56 6 0.00 -0.06 -0.06 0.03 0.01 0.01 0.01 0.00 0.00 57 6 0.00 -0.01 -0.03 -0.04 -0.01 0.12 0.05 0.01 -0.03 58 6 0.01 0.02 0.04 -0.01 0.01 0.08 0.03 0.00 -0.03 59 6 0.00 -0.06 0.06 -0.08 0.00 -0.02 -0.03 0.01 0.00 60 6 0.00 -0.02 0.03 -0.06 -0.03 0.09 -0.01 0.02 -0.03 61 6 0.01 0.05 -0.02 -0.02 0.01 -0.03 -0.08 -0.01 0.01 62 6 0.02 -0.06 -0.05 0.06 0.01 -0.07 -0.08 0.00 0.03 63 6 0.00 -0.06 0.06 0.08 0.00 -0.02 0.03 0.01 0.00 64 6 -0.01 -0.08 0.02 0.10 0.03 -0.08 0.01 -0.01 0.03 65 6 -0.01 0.15 -0.03 0.01 -0.01 -0.01 0.06 -0.08 0.01 66 6 -0.01 0.05 -0.02 0.02 0.01 -0.03 0.08 -0.01 0.01 67 6 0.00 0.07 0.03 -0.03 0.01 0.00 0.01 -0.03 0.00 68 6 -0.02 0.14 0.00 -0.04 0.01 -0.01 0.03 -0.08 -0.01 69 6 0.00 0.01 -0.02 -0.01 -0.02 -0.01 -0.03 -0.01 -0.02 70 6 0.00 0.06 0.04 -0.03 -0.01 -0.01 -0.03 0.02 0.04 71 6 0.00 -0.02 -0.12 0.00 0.00 0.01 0.00 -0.02 -0.03 72 6 -0.01 -0.01 -0.09 0.01 -0.01 0.00 -0.03 -0.01 -0.01 73 6 -0.01 -0.05 0.07 -0.02 0.03 -0.02 -0.02 -0.01 0.00 74 6 0.00 -0.07 0.07 0.00 0.01 -0.01 0.00 -0.03 0.00 75 6 0.00 0.07 -0.02 0.00 0.06 -0.02 -0.04 0.02 -0.01 76 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.03 0.01 0.00 77 6 -0.01 0.12 0.06 0.05 -0.05 -0.03 -0.02 -0.03 -0.01 78 6 0.01 0.07 0.00 0.04 0.00 -0.01 -0.02 -0.01 -0.01 79 6 0.00 0.03 0.03 0.04 -0.01 -0.04 0.07 0.00 0.00 80 6 -0.01 0.12 0.10 0.03 -0.05 -0.05 0.04 -0.04 -0.02 81 6 -0.01 -0.02 -0.08 -0.04 0.01 0.00 0.08 0.00 0.01 82 6 0.00 0.01 -0.02 0.01 -0.02 -0.01 0.03 -0.01 -0.02 83 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 84 6 0.00 0.01 0.02 -0.02 0.00 -0.01 0.03 0.01 0.05 85 6 0.01 -0.01 -0.09 -0.01 -0.01 0.00 0.03 -0.01 -0.01 86 6 -0.01 0.08 -0.10 -0.05 0.02 -0.01 -0.02 0.03 -0.04 87 6 -0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.01 0.01 -0.01 88 6 -0.03 -0.05 0.00 0.00 -0.02 0.01 -0.08 0.01 0.01 89 6 -0.02 0.06 -0.05 -0.01 0.04 -0.02 -0.05 0.03 -0.03 90 6 -0.02 0.01 0.01 0.07 -0.03 0.00 -0.04 0.00 0.01 91 6 0.02 0.03 0.07 0.03 -0.01 0.01 0.05 0.04 0.08 92 6 0.00 0.06 0.04 0.03 -0.01 -0.01 0.03 0.02 0.04 93 6 0.01 -0.01 0.09 -0.05 -0.01 0.00 0.07 -0.01 -0.01 94 6 0.01 0.03 0.13 -0.02 -0.01 0.00 0.05 0.02 0.08 95 6 -0.01 0.03 -0.07 -0.08 -0.02 0.02 -0.01 -0.01 -0.01 96 6 0.03 0.01 -0.01 0.07 0.02 0.01 -0.02 -0.01 -0.02 97 6 0.02 0.14 0.00 0.04 0.01 -0.01 -0.03 -0.08 -0.01 98 6 0.03 -0.04 -0.03 0.06 0.03 0.02 0.06 0.02 0.00 99 6 -0.01 0.01 0.01 0.09 0.04 0.00 -0.03 0.02 0.01 100 6 0.01 0.01 0.03 0.06 0.02 0.01 0.07 0.02 0.01 101 6 -0.02 -0.06 -0.05 -0.06 0.01 -0.07 0.08 0.00 0.03 102 6 0.01 -0.08 0.02 -0.10 0.03 -0.08 -0.01 -0.01 0.03 103 6 -0.01 0.02 -0.03 0.01 0.00 -0.01 -0.10 0.04 -0.01 104 6 0.02 0.00 -0.02 0.09 0.00 -0.01 -0.05 0.04 0.01 105 6 0.04 -0.06 -0.01 0.06 0.03 0.02 0.08 -0.03 -0.06 106 6 0.00 -0.05 0.05 -0.02 0.01 0.02 0.09 -0.01 -0.08 107 6 0.00 -0.02 -0.06 -0.09 -0.05 0.04 -0.04 -0.02 0.04 108 6 -0.04 -0.06 -0.02 -0.02 -0.07 0.03 -0.10 -0.03 0.02 109 6 -0.03 -0.04 -0.06 0.09 0.05 -0.02 0.05 -0.03 0.00 110 1 -0.04 -0.02 -0.10 0.12 0.10 -0.01 0.03 -0.06 -0.03 111 6 0.04 -0.06 0.03 0.03 -0.04 -0.05 -0.10 0.02 0.03 112 1 0.05 -0.06 0.09 0.06 -0.10 -0.05 -0.10 0.03 0.06 113 6 -0.01 -0.02 -0.07 0.04 -0.01 0.04 0.10 0.05 -0.06 114 1 0.00 -0.01 -0.11 0.02 -0.02 0.10 0.11 0.09 -0.13 115 6 -0.06 0.01 0.04 -0.10 -0.03 -0.05 0.02 0.04 0.06 116 1 -0.05 0.04 0.08 -0.09 -0.10 -0.09 0.04 0.05 0.13 117 6 -0.07 -0.01 0.03 -0.08 0.00 -0.03 -0.05 -0.08 -0.02 118 1 -0.08 0.03 0.06 -0.06 -0.03 -0.08 -0.08 -0.16 -0.01 119 6 0.01 -0.08 -0.01 0.05 0.02 0.02 -0.07 0.06 -0.08 120 1 0.02 -0.09 -0.04 0.04 0.04 0.03 -0.10 0.12 -0.12 121 6 0.00 -0.07 -0.02 0.08 0.00 0.05 0.00 0.03 0.07 122 1 -0.01 -0.09 -0.01 0.10 0.03 0.09 0.02 0.06 0.14 123 6 0.07 0.00 -0.03 -0.01 -0.05 -0.04 0.10 -0.07 -0.01 124 1 0.07 0.04 -0.04 0.02 -0.06 -0.09 0.11 -0.13 -0.03 125 6 0.05 0.04 -0.03 -0.08 0.09 -0.05 0.06 0.00 -0.02 126 1 0.04 0.09 -0.06 -0.09 0.19 -0.09 0.04 -0.02 -0.05 127 6 0.02 -0.05 0.06 -0.03 0.01 0.09 -0.09 0.02 0.02 128 1 0.00 -0.06 0.10 -0.05 0.01 0.18 -0.08 0.05 0.04 129 6 -0.05 0.04 -0.03 0.08 0.09 -0.05 -0.06 0.00 -0.02 130 1 -0.04 0.09 -0.06 0.09 0.19 -0.09 -0.04 -0.02 -0.05 131 6 -0.01 -0.08 -0.01 -0.05 0.02 0.02 0.07 0.06 -0.08 132 1 -0.02 -0.09 -0.04 -0.04 0.04 0.03 0.10 0.12 -0.12 133 6 -0.02 -0.05 0.06 0.03 0.01 0.09 0.09 0.02 0.02 134 1 0.00 -0.06 0.10 0.05 0.01 0.18 0.08 0.05 0.04 135 6 0.07 -0.01 0.03 0.08 0.00 -0.03 0.05 -0.08 -0.02 136 1 0.08 0.03 0.06 0.06 -0.03 -0.08 0.08 -0.16 -0.01 137 6 -0.04 -0.06 0.03 -0.03 -0.04 -0.05 0.10 0.02 0.03 138 1 -0.05 -0.06 0.09 -0.06 -0.10 -0.05 0.10 0.03 0.06 139 6 0.06 0.01 0.04 0.10 -0.03 -0.05 -0.02 0.04 0.06 140 1 0.05 0.04 0.08 0.09 -0.10 -0.09 -0.04 0.05 0.13 141 6 0.03 -0.04 -0.06 -0.09 0.05 -0.02 -0.05 -0.03 0.00 142 1 0.04 -0.02 -0.10 -0.12 0.10 -0.01 -0.03 -0.06 -0.03 143 6 0.01 -0.02 -0.07 -0.04 -0.01 0.04 -0.10 0.05 -0.06 144 1 0.00 -0.01 -0.11 -0.02 -0.02 0.10 -0.11 0.09 -0.13 145 6 -0.07 0.00 -0.03 0.01 -0.05 -0.04 -0.10 -0.07 -0.01 146 1 -0.07 0.04 -0.04 -0.02 -0.06 -0.09 -0.11 -0.13 -0.03 147 6 0.00 -0.07 -0.02 -0.08 0.00 0.05 0.00 0.03 0.07 148 1 0.01 -0.09 -0.01 -0.10 0.03 0.09 -0.02 0.06 0.14 149 6 0.00 0.02 -0.01 0.00 -0.08 0.05 0.00 0.01 0.02 150 6 0.00 -0.04 -0.01 0.00 -0.02 0.02 0.00 0.03 0.02 151 1 0.00 -0.05 0.06 0.00 -0.06 0.04 0.00 0.01 0.04 152 1 0.00 0.00 0.04 0.00 -0.05 0.04 0.00 0.02 0.04 61 62 63 A A A Frequencies -- 399.8889 403.7615 406.8189 Red. masses -- 8.2398 8.7666 9.8421 Frc consts -- 0.7763 0.8420 0.9597 IR Inten -- 3.5016 0.4257 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.05 -0.03 0.02 0.01 -0.03 0.01 -0.02 2 6 0.02 -0.03 -0.05 0.00 0.01 0.00 0.03 0.10 0.04 3 6 0.02 -0.07 -0.09 -0.03 -0.01 0.00 0.01 0.04 0.02 4 6 -0.01 0.00 0.05 0.02 0.03 -0.06 0.00 0.05 0.07 5 6 -0.01 -0.02 -0.05 -0.02 -0.01 -0.07 0.03 0.06 0.01 6 6 -0.02 -0.05 0.04 0.01 0.07 0.00 -0.07 0.00 0.06 7 6 -0.01 -0.01 0.02 -0.02 0.04 -0.04 -0.04 0.01 0.10 8 6 -0.01 0.00 0.01 0.01 0.00 0.04 -0.08 -0.02 0.00 9 6 -0.01 -0.10 0.06 0.01 0.04 0.04 -0.06 -0.01 0.03 10 6 0.00 0.08 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.03 0.00 0.00 -0.02 0.04 -0.02 -0.05 -0.01 12 6 -0.04 -0.07 0.04 0.04 -0.01 -0.02 -0.05 -0.04 0.01 13 6 0.02 -0.06 0.00 0.01 -0.03 0.07 -0.02 -0.08 -0.01 14 6 0.00 -0.09 0.03 0.06 -0.04 0.00 -0.03 -0.03 -0.01 15 6 0.03 0.07 0.04 0.02 0.03 0.06 0.02 0.09 -0.05 16 6 0.04 -0.05 -0.02 0.00 0.05 0.07 -0.02 0.03 -0.02 17 6 0.00 0.06 0.11 0.06 -0.03 -0.01 0.00 0.06 -0.03 18 6 0.02 0.07 0.06 0.04 0.02 0.05 0.03 0.13 0.00 19 6 -0.03 0.00 0.01 0.09 0.02 -0.01 -0.05 0.04 0.04 20 6 -0.02 0.03 0.11 0.06 -0.01 -0.01 -0.03 0.07 0.05 21 6 0.00 0.07 -0.06 0.04 0.00 0.00 -0.11 0.00 0.00 22 6 -0.03 0.01 -0.02 0.05 0.04 -0.02 -0.09 0.03 0.04 23 6 0.01 0.00 0.01 0.01 0.00 -0.04 -0.08 0.02 0.00 24 6 0.00 0.07 -0.03 0.02 0.00 0.00 -0.10 0.00 0.00 25 6 -0.01 -0.06 -0.03 0.00 0.04 -0.05 0.00 0.04 0.02 26 6 0.00 0.03 0.00 0.00 0.02 -0.04 -0.02 0.05 0.01 27 6 0.00 0.06 0.08 0.06 0.03 0.03 -0.01 0.05 0.02 28 6 -0.02 -0.01 0.06 0.02 -0.02 -0.06 -0.04 -0.02 0.04 29 6 -0.04 0.02 0.09 0.03 0.00 0.01 -0.07 0.03 0.02 30 6 -0.01 0.00 0.00 -0.04 0.01 0.03 -0.01 -0.12 0.07 31 6 -0.02 -0.04 0.07 0.01 -0.02 -0.02 -0.05 -0.07 0.08 32 6 0.00 0.09 -0.02 -0.03 0.10 -0.01 0.03 -0.01 -0.09 33 6 0.01 0.03 -0.02 -0.02 0.02 0.03 -0.01 -0.10 0.01 34 6 0.00 -0.01 -0.01 0.04 -0.15 -0.06 0.04 -0.10 -0.12 35 6 0.00 0.10 0.01 0.01 -0.04 0.01 0.03 -0.03 -0.10 36 6 0.00 -0.07 -0.12 0.12 0.00 0.00 0.01 0.00 0.00 37 6 -0.01 -0.02 -0.02 0.09 -0.10 -0.05 0.02 -0.04 -0.10 38 6 0.03 0.00 0.01 0.09 -0.02 0.01 -0.05 -0.04 -0.04 39 6 0.00 -0.03 -0.07 0.11 0.00 0.00 -0.03 0.00 0.00 40 6 0.02 -0.05 0.04 0.01 -0.07 0.00 -0.07 0.00 -0.06 41 6 0.03 0.01 -0.02 0.05 -0.04 0.02 -0.09 -0.03 -0.04 42 6 -0.01 -0.11 0.02 -0.01 -0.04 -0.06 -0.02 0.03 0.01 43 6 0.01 -0.10 0.06 0.01 -0.04 -0.04 -0.06 0.01 -0.03 44 6 0.00 0.09 -0.05 -0.03 0.03 -0.03 0.04 -0.01 -0.06 45 6 0.04 0.06 0.02 0.04 0.00 0.03 0.03 0.04 -0.03 46 6 0.03 0.10 -0.01 0.02 0.01 -0.01 0.04 0.03 -0.05 47 6 0.02 -0.01 -0.04 0.01 -0.05 -0.02 0.03 0.05 0.04 48 6 0.03 0.06 0.04 0.04 -0.01 0.03 0.02 0.07 0.00 49 6 -0.01 0.01 -0.05 -0.06 0.00 -0.03 0.03 -0.01 0.04 50 6 -0.01 -0.01 -0.04 -0.02 -0.05 -0.05 0.01 0.02 0.04 51 6 -0.02 0.01 -0.01 -0.09 0.07 -0.05 0.05 0.01 -0.04 52 6 -0.02 0.02 -0.04 -0.07 0.02 -0.03 0.03 -0.03 0.03 53 6 -0.02 0.00 0.00 -0.05 0.11 -0.05 0.06 0.03 -0.06 54 6 0.00 -0.01 -0.01 0.04 0.15 0.06 0.04 0.10 0.12 55 6 0.00 0.06 0.11 0.06 0.03 0.01 0.00 -0.06 0.03 56 6 0.01 -0.02 -0.02 0.09 0.10 0.05 0.02 0.04 0.10 57 6 0.01 0.00 0.05 0.02 -0.03 0.06 0.00 -0.05 -0.07 58 6 0.02 0.03 0.11 0.06 0.01 0.01 -0.03 -0.07 -0.05 59 6 0.02 0.04 -0.05 -0.05 -0.03 0.00 0.01 0.06 -0.06 60 6 0.01 -0.01 0.02 -0.02 -0.04 0.04 -0.04 -0.01 -0.10 61 6 -0.01 0.03 -0.03 -0.04 -0.05 0.00 0.01 0.04 0.00 62 6 -0.03 0.00 -0.05 -0.03 -0.03 -0.02 0.07 -0.04 0.00 63 6 -0.02 0.04 -0.05 -0.05 0.03 0.00 0.01 -0.06 0.06 64 6 -0.04 0.01 -0.05 -0.08 -0.04 0.01 0.02 -0.06 0.03 65 6 0.01 -0.11 0.02 -0.01 0.04 0.06 -0.02 -0.03 -0.01 66 6 0.01 0.03 -0.03 -0.04 0.05 0.00 0.01 -0.04 0.00 67 6 0.01 -0.06 -0.03 0.00 -0.04 0.05 0.00 -0.04 -0.02 68 6 0.03 -0.07 0.00 0.01 0.00 0.06 0.00 -0.03 -0.02 69 6 -0.01 -0.01 -0.02 -0.05 -0.04 -0.01 0.03 0.01 0.02 70 6 0.00 -0.05 -0.05 -0.01 -0.07 0.02 0.03 0.02 0.02 71 6 0.00 0.00 0.10 -0.11 0.00 0.00 0.05 0.00 0.00 72 6 -0.01 0.01 0.02 -0.09 -0.03 -0.01 0.04 0.00 0.02 73 6 0.02 0.01 -0.01 -0.09 -0.07 0.05 0.05 -0.01 0.04 74 6 0.00 0.00 0.06 -0.12 0.00 0.00 0.06 0.00 0.00 75 6 0.00 0.09 -0.02 -0.03 -0.10 0.01 0.03 0.01 0.09 76 6 0.02 0.00 0.00 -0.05 -0.11 0.05 0.06 -0.03 0.06 77 6 -0.03 0.07 0.04 0.02 -0.03 -0.06 0.02 -0.09 0.05 78 6 0.00 0.10 0.01 0.01 0.04 -0.01 0.03 0.03 0.10 79 6 -0.02 -0.03 -0.05 0.00 -0.01 0.00 0.03 -0.10 -0.04 80 6 -0.02 0.07 0.06 0.04 -0.02 -0.05 0.03 -0.13 0.00 81 6 0.01 -0.02 -0.05 -0.02 0.01 0.07 0.03 -0.06 -0.01 82 6 0.01 -0.01 -0.02 -0.05 0.04 0.01 0.03 -0.01 -0.02 83 6 0.00 0.03 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 84 6 0.01 0.01 -0.05 -0.06 0.00 0.03 0.03 0.01 -0.04 85 6 0.01 0.01 0.02 -0.09 0.03 0.01 0.04 0.00 -0.02 86 6 0.01 0.00 0.00 -0.04 -0.01 -0.03 -0.01 0.12 -0.07 87 6 0.02 0.02 -0.04 -0.07 -0.02 0.03 0.03 0.03 -0.03 88 6 -0.02 -0.06 0.00 0.01 0.03 -0.07 -0.02 0.08 0.00 89 6 -0.01 0.03 -0.02 -0.02 -0.02 -0.03 -0.01 0.10 -0.01 90 6 -0.04 -0.05 -0.02 0.00 -0.05 -0.07 -0.02 -0.03 0.02 91 6 -0.02 -0.01 -0.04 0.01 0.05 0.02 0.03 -0.05 -0.04 92 6 0.00 -0.05 -0.05 -0.01 0.07 -0.02 0.03 -0.02 -0.02 93 6 0.02 -0.01 0.06 0.02 0.02 0.06 -0.04 0.02 -0.04 94 6 0.01 -0.01 -0.04 -0.02 0.05 0.05 0.00 -0.02 -0.04 95 6 0.02 -0.04 0.07 0.01 0.02 0.02 -0.05 0.07 -0.08 96 6 -0.04 0.06 0.02 0.04 0.00 -0.03 0.03 -0.04 0.03 97 6 -0.03 -0.07 0.00 0.01 0.00 -0.06 0.00 0.03 0.02 98 6 -0.03 0.06 0.04 0.04 0.01 -0.03 0.02 -0.07 0.00 99 6 -0.03 -0.07 -0.05 -0.03 -0.02 -0.01 -0.03 -0.01 0.02 100 6 -0.02 -0.07 -0.09 -0.03 0.01 0.00 0.01 -0.04 -0.02 101 6 0.03 0.00 -0.05 -0.03 0.03 0.02 0.07 0.04 0.00 102 6 0.04 0.01 -0.05 -0.08 0.04 -0.01 0.02 0.06 -0.03 103 6 0.00 0.09 -0.05 -0.03 -0.03 0.03 0.04 0.01 0.06 104 6 -0.03 0.10 -0.01 0.02 -0.01 0.01 0.04 -0.03 0.05 105 6 0.00 0.06 0.08 0.06 -0.03 -0.03 -0.01 -0.05 -0.02 106 6 0.04 0.02 0.09 0.03 0.00 -0.01 -0.07 -0.03 -0.02 107 6 0.04 -0.07 0.04 0.04 0.01 0.02 -0.05 0.04 -0.01 108 6 0.00 -0.09 0.03 0.06 0.04 0.00 -0.03 0.03 0.01 109 6 -0.03 -0.08 0.02 -0.08 -0.08 0.00 0.03 -0.07 -0.03 110 1 -0.02 -0.17 0.11 -0.09 -0.13 0.01 0.01 -0.11 -0.04 111 6 0.00 0.05 0.06 -0.02 -0.02 0.05 0.09 -0.06 0.03 112 1 0.00 0.10 0.17 -0.01 -0.02 0.09 0.09 -0.08 0.03 113 6 -0.01 -0.01 -0.03 -0.06 -0.02 -0.06 0.04 -0.02 -0.08 114 1 0.02 -0.07 -0.03 -0.04 -0.03 -0.10 0.04 0.00 -0.10 115 6 0.02 0.01 -0.01 0.04 0.01 -0.04 0.03 0.03 -0.03 116 1 0.05 -0.06 -0.02 0.04 -0.01 -0.07 0.04 0.00 -0.03 117 6 0.01 0.00 -0.01 0.06 0.06 0.00 0.00 0.04 -0.01 118 1 0.03 -0.05 -0.07 0.07 0.09 0.00 0.01 0.04 -0.02 119 6 -0.06 0.00 0.00 0.02 0.00 0.05 -0.09 0.01 0.03 120 1 -0.03 -0.02 -0.07 0.02 0.00 0.08 -0.09 0.00 0.02 121 6 -0.05 0.00 -0.05 0.04 0.01 -0.02 -0.08 0.02 -0.02 122 1 -0.03 0.06 -0.15 0.04 0.02 -0.04 -0.06 0.07 -0.06 123 6 0.01 0.00 -0.01 0.05 0.01 -0.08 -0.03 0.04 -0.05 124 1 0.02 0.06 -0.03 0.07 0.04 -0.12 -0.02 0.09 -0.06 125 6 0.04 0.02 -0.02 0.00 -0.01 -0.08 -0.03 -0.03 -0.04 126 1 0.06 0.09 0.01 -0.03 -0.01 -0.12 -0.04 -0.05 -0.04 127 6 0.03 0.01 -0.02 -0.02 -0.03 0.00 0.05 -0.05 0.03 128 1 0.05 0.08 0.03 -0.03 -0.04 -0.01 0.02 -0.11 0.04 129 6 -0.04 0.02 -0.02 0.00 0.01 0.08 -0.03 0.03 0.04 130 1 -0.06 0.09 0.01 -0.03 0.01 0.12 -0.04 0.05 0.04 131 6 0.06 0.00 0.00 0.02 0.00 -0.05 -0.09 -0.01 -0.03 132 1 0.03 -0.02 -0.07 0.02 0.00 -0.08 -0.09 0.00 -0.02 133 6 -0.03 0.01 -0.02 -0.02 0.03 0.00 0.05 0.05 -0.03 134 1 -0.05 0.08 0.03 -0.03 0.04 0.01 0.02 0.11 -0.04 135 6 -0.01 0.00 -0.01 0.06 -0.06 0.00 0.00 -0.04 0.01 136 1 -0.03 -0.05 -0.07 0.07 -0.10 0.00 0.01 -0.04 0.02 137 6 0.00 0.05 0.06 -0.02 0.02 -0.05 0.09 0.06 -0.03 138 1 0.00 0.10 0.17 -0.01 0.02 -0.09 0.09 0.08 -0.03 139 6 -0.02 0.01 -0.01 0.04 -0.01 0.04 0.03 -0.03 0.03 140 1 -0.05 -0.06 -0.02 0.04 0.01 0.07 0.04 0.00 0.02 141 6 0.03 -0.08 0.02 -0.08 0.08 0.00 0.03 0.07 0.03 142 1 0.02 -0.17 0.11 -0.09 0.13 -0.01 0.01 0.11 0.04 143 6 0.01 -0.01 -0.03 -0.06 0.02 0.06 0.04 0.02 0.08 144 1 -0.02 -0.07 -0.03 -0.04 0.03 0.10 0.04 0.00 0.10 145 6 -0.01 0.00 -0.01 0.05 -0.01 0.08 -0.03 -0.04 0.05 146 1 -0.02 0.06 -0.03 0.07 -0.04 0.12 -0.02 -0.09 0.06 147 6 0.05 0.00 -0.05 0.04 -0.01 0.02 -0.08 -0.02 0.02 148 1 0.03 0.06 -0.15 0.04 -0.02 0.04 -0.06 -0.07 0.06 149 6 0.00 -0.10 0.02 -0.04 0.00 0.00 0.05 0.00 0.00 150 6 0.00 -0.07 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 151 1 0.00 -0.03 -0.07 -0.23 0.00 0.00 -0.07 0.00 0.00 152 1 0.00 -0.10 -0.07 -0.09 0.00 0.00 0.02 0.00 0.00 64 65 66 A A A Frequencies -- 408.1045 408.3844 411.4417 Red. masses -- 8.0936 10.1459 8.4634 Frc consts -- 0.7942 0.9970 0.8441 IR Inten -- 15.8281 0.0014 0.1477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.01 0.07 0.02 -0.01 0.03 -0.06 0.04 2 6 0.00 -0.03 -0.06 0.04 0.01 0.08 -0.01 0.00 -0.03 3 6 -0.03 -0.07 -0.03 0.08 0.01 0.00 -0.02 -0.04 0.03 4 6 0.00 -0.01 -0.04 0.00 -0.08 0.02 0.00 0.07 -0.05 5 6 0.01 -0.01 -0.10 0.03 -0.03 0.06 -0.01 0.01 -0.06 6 6 0.00 -0.03 0.06 0.02 -0.04 -0.04 0.02 0.06 0.06 7 6 0.01 -0.03 0.08 -0.01 -0.08 -0.01 0.00 0.06 0.01 8 6 -0.01 0.02 -0.01 0.09 0.04 -0.03 0.02 0.05 0.05 9 6 -0.01 0.03 0.00 0.05 0.03 -0.07 0.02 0.07 0.06 10 6 0.00 0.08 0.04 0.13 0.00 0.00 0.02 0.00 0.00 11 6 -0.01 -0.01 0.00 0.11 0.04 -0.01 0.03 0.01 0.06 12 6 0.01 0.03 0.08 0.02 -0.04 0.00 0.04 0.05 0.06 13 6 0.01 -0.03 0.05 0.04 0.02 -0.03 0.00 0.04 -0.03 14 6 0.00 0.04 0.07 0.07 -0.02 -0.03 -0.01 0.07 0.05 15 6 0.00 0.04 0.03 -0.01 0.11 0.06 0.00 -0.02 -0.08 16 6 0.00 0.00 0.04 0.04 0.08 0.00 0.00 -0.04 -0.02 17 6 -0.01 0.00 -0.01 -0.05 -0.01 0.06 -0.01 0.08 -0.02 18 6 0.00 0.01 0.00 -0.01 0.07 0.09 -0.02 0.03 -0.05 19 6 0.00 -0.01 -0.04 -0.02 -0.04 -0.02 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0.01 -0.04 -0.02 0.04 -0.11 -0.13 149 6 0.00 0.17 -0.07 -0.10 0.00 0.00 -0.04 0.00 0.00 150 6 0.00 -0.02 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 151 1 0.00 0.00 0.10 -0.17 0.00 0.00 0.15 0.00 0.00 152 1 0.00 0.10 0.06 -0.12 0.00 0.00 0.05 0.00 0.00 67 68 69 A A A Frequencies -- 415.1599 415.7654 416.2100 Red. masses -- 8.1237 7.9228 8.3134 Frc consts -- 0.8250 0.8069 0.8485 IR Inten -- 0.1349 39.5734 0.1995 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 0.01 0.02 0.07 -0.02 -0.05 -0.04 2 6 0.01 -0.01 0.00 0.01 -0.09 -0.03 0.02 0.00 -0.06 3 6 -0.01 -0.05 0.05 0.01 -0.04 0.05 0.01 -0.02 -0.07 4 6 0.00 -0.01 -0.06 0.01 -0.01 0.08 -0.01 -0.02 -0.04 5 6 0.02 -0.02 -0.09 0.00 -0.05 0.04 0.01 0.02 -0.06 6 6 -0.04 -0.03 0.02 0.00 0.05 -0.06 -0.02 -0.03 0.01 7 6 -0.03 0.02 -0.08 0.00 0.03 -0.04 -0.02 -0.02 0.00 8 6 -0.03 -0.04 -0.01 0.01 0.00 0.01 0.00 0.08 -0.04 9 6 -0.03 0.00 -0.01 0.00 0.04 -0.03 -0.02 0.03 -0.04 10 6 0.03 0.00 0.00 0.00 0.05 -0.02 0.07 0.00 0.00 11 6 0.02 -0.04 -0.02 0.02 0.06 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-0.04 -0.07 49 6 0.01 0.02 0.03 0.01 0.00 -0.05 -0.01 0.03 0.05 50 6 0.00 0.00 -0.05 0.00 -0.01 -0.07 0.00 0.01 -0.03 51 6 0.02 -0.01 0.03 -0.02 0.03 -0.04 -0.01 0.09 -0.08 52 6 0.00 0.01 0.02 -0.01 0.01 -0.04 -0.01 0.04 -0.02 53 6 0.02 -0.01 0.01 -0.02 0.02 -0.02 -0.02 0.10 -0.06 54 6 0.01 0.06 0.03 0.00 -0.03 -0.01 -0.02 0.00 -0.01 55 6 0.00 0.03 0.01 0.01 -0.02 -0.01 0.01 0.02 -0.02 56 6 -0.01 0.05 0.04 0.01 0.03 0.03 -0.01 0.00 -0.02 57 6 0.00 0.01 0.06 -0.01 -0.01 0.08 -0.01 0.02 0.04 58 6 -0.01 0.01 -0.06 -0.01 0.00 0.02 0.00 0.03 -0.02 59 6 -0.02 -0.05 0.10 0.00 0.06 -0.08 -0.02 0.02 -0.02 60 6 -0.03 -0.02 0.08 0.00 0.03 -0.04 -0.02 0.02 0.00 61 6 -0.02 -0.05 0.04 0.00 0.07 -0.05 -0.02 0.07 -0.04 62 6 0.04 -0.03 -0.08 -0.01 -0.06 -0.03 0.01 0.08 -0.01 63 6 -0.02 0.05 -0.10 0.00 0.06 -0.08 -0.02 -0.02 0.02 64 6 0.00 0.02 -0.07 -0.02 -0.02 -0.06 0.02 0.07 0.04 65 6 -0.02 0.04 -0.03 0.00 0.02 -0.02 -0.02 -0.05 -0.02 66 6 -0.02 0.05 -0.04 0.00 0.07 -0.05 -0.02 -0.07 0.04 67 6 0.03 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-0.02 -0.02 0.03 0.01 -0.02 0.01 -0.02 0.03 -0.06 87 6 0.00 -0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.04 0.02 88 6 0.00 -0.05 -0.02 0.00 0.06 0.01 0.00 0.11 -0.07 89 6 -0.01 -0.02 0.00 0.01 0.00 0.01 -0.02 0.07 -0.07 90 6 0.01 -0.07 -0.05 0.00 0.11 0.04 0.00 0.06 -0.03 91 6 0.02 0.00 0.02 0.00 0.05 0.08 0.03 0.01 0.05 92 6 0.03 -0.03 -0.01 0.01 0.02 0.03 0.04 -0.03 0.00 93 6 -0.02 0.02 0.09 0.01 -0.03 -0.10 -0.03 -0.01 0.06 94 6 0.00 0.00 0.05 0.00 -0.01 -0.07 0.00 -0.01 0.03 95 6 -0.02 -0.01 0.08 0.00 -0.02 -0.04 -0.01 0.01 -0.04 96 6 0.02 -0.04 -0.03 0.00 -0.03 0.05 0.02 0.07 0.05 97 6 0.02 -0.02 0.02 -0.01 -0.05 0.00 0.02 0.06 0.03 98 6 0.01 0.02 0.01 -0.01 0.03 0.10 0.02 0.04 0.07 99 6 0.01 0.02 -0.07 -0.01 0.02 0.07 -0.02 0.05 0.04 100 6 -0.01 0.05 -0.05 -0.01 -0.04 0.05 0.01 0.02 0.07 101 6 0.04 0.03 0.08 0.01 -0.06 -0.03 0.01 -0.08 0.01 102 6 0.00 -0.02 0.07 0.02 -0.02 -0.06 0.02 -0.07 -0.04 103 6 -0.04 -0.06 -0.05 0.02 0.06 0.01 -0.04 0.06 -0.07 104 6 0.04 -0.05 -0.08 0.01 0.04 0.05 0.03 0.07 -0.02 105 6 -0.02 0.08 -0.01 0.00 -0.06 0.04 0.02 -0.01 0.07 106 6 -0.02 0.07 0.04 -0.01 -0.08 0.00 -0.05 -0.05 0.06 107 6 -0.01 -0.04 0.06 -0.02 0.02 -0.05 0.01 -0.02 -0.05 108 6 0.01 -0.06 0.01 -0.02 0.05 -0.03 0.01 0.03 -0.06 109 6 -0.05 0.05 0.02 -0.05 0.00 -0.02 0.01 0.09 0.09 110 1 -0.01 0.05 0.09 -0.02 -0.02 0.03 0.01 0.13 0.08 111 6 0.02 -0.10 0.02 -0.02 -0.09 -0.05 0.00 0.09 0.00 112 1 0.05 -0.14 0.05 -0.02 -0.11 -0.11 0.01 0.11 0.06 113 6 -0.06 0.05 0.04 -0.05 0.02 -0.03 -0.02 0.04 0.12 114 1 -0.05 0.00 0.07 -0.02 -0.01 -0.04 -0.05 0.06 0.17 115 6 0.03 -0.03 0.13 -0.03 0.05 0.10 0.06 -0.02 -0.01 116 1 0.05 -0.01 0.19 -0.03 0.11 0.15 0.04 0.03 -0.01 117 6 0.00 -0.10 0.09 0.00 -0.09 0.02 0.06 0.00 -0.01 118 1 -0.01 -0.15 0.11 0.01 -0.16 -0.05 0.03 0.03 0.05 119 6 0.00 -0.04 -0.01 0.02 -0.06 0.03 -0.05 0.11 0.01 120 1 -0.02 -0.02 0.05 0.00 -0.05 0.10 -0.07 0.15 0.03 121 6 0.01 -0.01 -0.06 0.04 -0.02 -0.09 -0.01 0.11 0.03 122 1 -0.01 -0.03 -0.07 0.03 -0.03 -0.14 0.01 0.15 0.05 123 6 0.03 0.07 0.05 0.04 0.07 0.02 -0.02 0.02 -0.01 124 1 0.02 0.10 0.07 0.03 0.08 0.04 0.01 0.09 -0.06 125 6 0.03 -0.03 0.06 0.03 -0.02 0.03 -0.04 -0.06 -0.02 126 1 0.02 -0.10 0.05 0.01 -0.10 0.01 -0.03 -0.05 -0.01 127 6 -0.01 -0.11 0.03 0.01 -0.03 0.09 0.00 0.04 -0.09 128 1 -0.02 -0.11 0.06 0.03 0.01 0.17 0.01 0.06 -0.13 129 6 0.03 0.03 -0.06 -0.03 -0.02 0.03 -0.04 0.06 0.02 130 1 0.02 0.10 -0.05 -0.01 -0.10 0.01 -0.03 0.05 0.01 131 6 0.00 0.04 0.01 -0.02 -0.06 0.03 -0.05 -0.11 -0.01 132 1 -0.02 0.02 -0.05 0.00 -0.05 0.10 -0.07 -0.15 -0.03 133 6 -0.01 0.11 -0.03 -0.01 -0.03 0.09 0.00 -0.04 0.09 134 1 -0.02 0.11 -0.06 -0.03 0.02 0.17 0.01 -0.06 0.13 135 6 0.00 0.10 -0.09 0.00 -0.09 0.02 0.06 0.00 0.01 136 1 -0.01 0.15 -0.11 -0.01 -0.16 -0.05 0.03 -0.03 -0.05 137 6 0.02 0.10 -0.01 0.02 -0.09 -0.05 0.00 -0.09 0.00 138 1 0.05 0.14 -0.05 0.02 -0.11 -0.12 0.01 -0.11 -0.06 139 6 0.03 0.03 -0.14 0.03 0.05 0.10 0.06 0.02 0.01 140 1 0.05 0.01 -0.19 0.03 0.11 0.14 0.04 -0.03 0.01 141 6 -0.05 -0.05 -0.02 0.05 -0.01 -0.02 0.01 -0.09 -0.09 142 1 -0.01 -0.05 -0.09 0.02 -0.02 0.03 0.01 -0.13 -0.08 143 6 -0.06 -0.05 -0.04 0.05 0.02 -0.03 -0.02 -0.04 -0.12 144 1 -0.05 0.00 -0.07 0.02 -0.01 -0.04 -0.05 -0.06 -0.17 145 6 0.03 -0.07 -0.05 -0.04 0.07 0.02 -0.02 -0.02 0.01 146 1 0.02 -0.10 -0.07 -0.03 0.07 0.04 0.01 -0.09 0.06 147 6 0.01 0.01 0.06 -0.04 -0.02 -0.09 -0.01 -0.11 -0.03 148 1 -0.01 0.03 0.07 -0.03 -0.03 -0.14 0.01 -0.15 -0.05 149 6 0.03 0.00 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 150 6 0.01 0.00 0.00 0.00 -0.08 -0.03 -0.03 0.00 0.00 151 1 -0.09 0.00 0.00 0.00 -0.03 -0.06 -0.03 0.00 0.00 152 1 -0.03 0.00 0.00 0.00 -0.09 -0.07 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 420.1859 422.3559 434.1541 Red. masses -- 8.5475 10.3257 10.4176 Frc consts -- 0.8891 1.0852 1.1569 IR Inten -- 0.0051 5.7956 0.1787 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.01 -0.04 0.01 0.03 -0.05 -0.01 2 6 -0.05 0.06 0.03 0.01 -0.04 -0.07 0.00 0.03 0.04 3 6 -0.06 0.02 0.02 0.00 -0.04 -0.03 0.01 0.00 0.01 4 6 -0.05 0.01 -0.05 0.00 0.00 0.03 0.00 -0.03 -0.11 5 6 -0.04 0.03 -0.03 0.00 0.00 -0.01 0.01 -0.02 -0.09 6 6 0.01 -0.01 0.07 0.01 0.05 -0.07 0.00 -0.07 0.08 7 6 -0.01 0.02 -0.05 0.01 0.01 0.00 0.01 -0.08 0.11 8 6 0.02 0.14 -0.02 -0.01 -0.15 0.06 -0.02 0.06 -0.04 9 6 0.02 0.07 0.00 -0.01 -0.08 0.04 -0.01 0.09 -0.05 10 6 0.03 0.00 0.00 0.00 0.16 0.04 -0.02 0.00 0.00 11 6 0.02 0.14 0.00 0.00 0.11 0.04 -0.02 -0.04 -0.03 12 6 -0.06 0.00 -0.02 0.00 0.05 -0.02 0.00 -0.01 0.01 13 6 0.05 -0.01 -0.01 0.00 -0.12 0.07 0.00 0.06 -0.03 14 6 0.04 -0.02 -0.01 0.00 -0.04 0.05 0.00 0.02 -0.01 15 6 0.04 0.01 0.00 0.01 0.08 0.03 0.00 -0.09 -0.01 16 6 0.05 0.00 0.00 0.00 -0.01 0.04 0.02 -0.08 -0.02 17 6 -0.03 -0.04 -0.04 0.01 -0.07 -0.10 -0.02 0.06 0.10 18 6 -0.02 0.02 0.01 0.01 -0.04 -0.06 -0.01 0.06 0.09 19 6 -0.03 -0.02 0.11 0.00 0.03 0.13 -0.02 -0.01 -0.12 20 6 -0.04 -0.02 0.03 -0.01 0.01 0.05 -0.02 -0.02 -0.13 21 6 0.01 0.00 0.00 0.00 0.08 -0.14 0.00 0.00 0.00 22 6 0.01 -0.04 0.12 0.01 0.08 -0.13 0.00 -0.03 0.01 23 6 0.02 -0.14 0.02 0.01 -0.15 0.06 -0.02 -0.06 0.04 24 6 0.03 0.00 0.00 0.00 -0.17 0.07 -0.02 0.00 0.00 25 6 0.02 -0.06 0.01 -0.01 0.07 0.02 -0.01 0.09 0.05 26 6 0.02 -0.14 0.00 0.00 0.11 0.04 -0.02 0.04 0.03 27 6 0.05 0.02 0.02 0.01 -0.01 -0.06 0.02 0.01 0.04 28 6 -0.04 0.03 0.05 0.00 0.03 0.00 0.00 0.01 -0.08 29 6 -0.01 0.01 0.00 0.00 0.02 -0.03 0.02 -0.02 -0.02 30 6 -0.02 0.01 -0.01 -0.01 0.04 -0.04 0.00 -0.05 0.11 31 6 -0.04 0.04 -0.03 -0.01 0.06 -0.07 0.00 -0.02 0.05 32 6 0.05 0.00 0.00 0.00 -0.05 0.04 0.01 0.12 -0.02 33 6 0.05 0.01 -0.01 0.00 -0.08 0.06 0.01 0.10 -0.02 34 6 0.05 -0.02 -0.02 0.01 0.06 0.00 -0.02 -0.09 -0.01 35 6 0.05 0.00 0.00 0.00 0.09 0.03 -0.01 -0.09 -0.01 36 6 -0.03 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 37 6 -0.02 -0.04 -0.04 0.01 -0.07 -0.09 -0.02 0.03 0.07 38 6 -0.03 0.02 -0.11 0.00 0.03 0.13 -0.02 0.01 0.12 39 6 -0.05 0.00 0.00 0.00 0.04 0.20 -0.02 0.00 0.00 40 6 0.01 0.01 -0.07 -0.01 0.05 -0.07 0.00 0.07 -0.08 41 6 0.01 0.04 -0.12 -0.01 0.08 -0.13 0.00 0.03 -0.01 42 6 0.04 0.07 -0.01 0.01 -0.02 0.02 0.00 -0.11 0.06 43 6 0.02 -0.07 0.00 0.01 -0.08 0.04 -0.01 -0.09 0.05 44 6 -0.02 -0.03 0.00 0.00 -0.03 0.04 0.02 0.06 0.00 45 6 0.01 -0.08 0.02 0.00 -0.05 -0.02 -0.01 -0.11 -0.02 46 6 -0.03 -0.02 -0.01 0.02 -0.04 0.02 0.00 -0.04 0.01 47 6 -0.01 0.02 0.05 -0.01 -0.03 -0.04 -0.01 0.10 0.09 48 6 0.02 0.02 0.09 0.00 -0.06 -0.06 0.01 0.05 0.07 49 6 -0.04 -0.02 -0.03 0.00 0.01 0.11 0.00 0.01 -0.12 50 6 -0.05 0.01 0.06 -0.01 0.02 0.08 0.00 0.02 -0.11 51 6 -0.03 -0.04 0.04 0.00 0.06 -0.07 -0.01 -0.04 0.09 52 6 -0.03 -0.03 0.03 0.00 0.04 -0.04 0.00 -0.05 0.11 53 6 0.04 -0.02 0.02 -0.01 -0.03 0.01 0.01 0.05 0.00 54 6 0.05 0.02 0.02 -0.01 0.06 0.00 -0.02 0.09 0.01 55 6 -0.03 0.04 0.04 -0.01 -0.07 -0.10 -0.02 -0.06 -0.10 56 6 -0.02 0.04 0.04 -0.01 -0.07 -0.09 -0.02 -0.03 -0.07 57 6 -0.05 -0.01 0.05 0.00 0.00 0.03 0.00 0.03 0.11 58 6 -0.04 0.02 -0.03 0.01 0.01 0.05 -0.02 0.02 0.13 59 6 0.02 0.00 0.08 0.00 0.02 0.03 0.01 0.03 -0.07 60 6 -0.01 -0.02 0.05 -0.01 0.01 0.00 0.01 0.08 -0.11 61 6 0.01 0.10 0.01 0.01 0.00 0.03 0.02 -0.11 0.04 62 6 -0.01 0.01 0.01 -0.02 0.04 0.01 0.01 0.01 -0.05 63 6 0.02 0.00 -0.08 0.00 0.02 0.03 0.01 -0.03 0.07 64 6 0.05 0.01 -0.01 0.00 0.05 0.01 0.01 0.01 0.02 65 6 0.04 -0.07 0.01 -0.01 -0.02 0.02 0.00 0.11 -0.06 66 6 0.01 -0.10 -0.01 -0.01 0.00 0.03 0.02 0.11 -0.04 67 6 0.02 0.06 -0.01 0.01 0.07 0.02 -0.01 -0.09 -0.05 68 6 0.04 -0.07 0.00 0.00 0.02 0.00 -0.01 -0.12 -0.04 69 6 0.00 -0.07 -0.12 -0.01 -0.08 -0.12 -0.02 0.05 0.02 70 6 0.01 -0.03 -0.07 0.00 -0.06 -0.08 -0.02 0.08 0.06 71 6 -0.06 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 72 6 -0.04 -0.04 -0.11 0.00 0.00 0.06 0.00 0.01 -0.09 73 6 -0.03 0.04 -0.04 0.00 0.06 -0.07 -0.01 0.04 -0.09 74 6 -0.04 0.00 0.00 0.00 0.04 -0.04 -0.01 0.00 0.00 75 6 0.05 0.00 0.00 0.00 -0.05 0.04 0.01 -0.12 0.02 76 6 0.04 0.02 -0.02 0.01 -0.03 0.01 0.01 -0.05 0.00 77 6 0.04 -0.01 0.00 -0.01 0.08 0.03 0.00 0.09 0.01 78 6 0.05 0.00 0.00 0.00 0.09 0.03 -0.01 0.09 0.01 79 6 -0.05 -0.06 -0.03 -0.01 -0.04 -0.07 0.00 -0.03 -0.04 80 6 -0.02 -0.02 -0.01 -0.01 -0.04 -0.06 -0.01 -0.06 -0.09 81 6 -0.04 -0.03 0.03 0.00 0.00 -0.01 0.01 0.02 0.09 82 6 0.00 0.07 0.12 0.01 -0.08 -0.12 -0.02 -0.05 -0.02 83 6 0.01 0.00 0.00 0.00 -0.06 -0.10 -0.03 0.00 0.00 84 6 -0.04 0.02 0.03 0.00 0.01 0.11 0.00 -0.01 0.12 85 6 -0.04 0.04 0.11 0.00 0.00 0.06 0.00 -0.01 0.09 86 6 -0.02 -0.01 0.01 0.01 0.04 -0.04 0.00 0.05 -0.11 87 6 -0.03 0.03 -0.03 0.00 0.04 -0.04 0.00 0.05 -0.11 88 6 0.05 0.01 0.01 0.00 -0.12 0.07 0.00 -0.06 0.03 89 6 0.05 -0.01 0.01 0.00 -0.08 0.06 0.01 -0.10 0.02 90 6 0.05 0.00 0.00 0.00 -0.01 0.04 0.02 0.08 0.02 91 6 -0.01 -0.02 -0.05 0.01 -0.03 -0.04 -0.01 -0.10 -0.09 92 6 0.01 0.03 0.07 0.00 -0.06 -0.08 -0.02 -0.08 -0.06 93 6 -0.04 -0.03 -0.05 0.00 0.03 0.00 0.00 -0.01 0.09 94 6 -0.05 -0.01 -0.06 0.01 0.02 0.08 0.00 -0.02 0.11 95 6 -0.04 -0.04 0.03 0.01 0.06 -0.07 0.00 0.02 -0.05 96 6 0.01 0.08 -0.02 0.00 -0.05 -0.02 -0.01 0.11 0.02 97 6 0.04 0.07 0.00 0.00 0.02 0.00 -0.01 0.12 0.04 98 6 0.02 -0.02 -0.09 0.00 -0.06 -0.06 0.01 -0.05 -0.07 99 6 0.04 0.00 0.00 0.01 -0.04 0.01 0.03 0.05 0.01 100 6 -0.06 -0.02 -0.02 0.00 -0.04 -0.03 0.01 0.00 -0.01 101 6 -0.01 -0.01 -0.01 0.02 0.04 0.01 0.01 -0.01 0.05 102 6 0.05 -0.01 0.01 0.00 0.05 0.01 0.01 -0.01 -0.02 103 6 -0.02 0.03 0.00 0.00 -0.03 0.04 0.02 -0.06 0.00 104 6 -0.03 0.02 0.01 -0.02 -0.04 0.02 0.00 0.04 -0.01 105 6 0.05 -0.02 -0.02 -0.01 -0.01 -0.06 0.02 -0.01 -0.04 106 6 -0.01 -0.01 0.00 0.00 0.02 -0.03 0.02 0.02 0.02 107 6 -0.06 0.00 0.02 0.00 0.05 -0.02 0.00 0.01 -0.01 108 6 0.04 0.02 0.01 0.00 -0.04 0.05 0.00 -0.02 0.01 109 6 0.05 0.00 0.07 0.00 0.06 0.00 0.01 0.03 -0.01 110 1 0.07 0.00 0.12 -0.01 0.09 -0.03 0.00 0.04 -0.04 111 6 -0.04 -0.02 0.06 -0.03 0.03 -0.01 0.01 0.01 0.00 112 1 -0.02 -0.03 0.10 -0.03 0.04 0.00 0.02 0.02 0.04 113 6 0.00 0.08 0.01 0.00 -0.01 0.06 0.03 -0.01 0.03 114 1 -0.04 0.16 0.00 0.00 -0.04 0.10 0.05 -0.07 0.05 115 6 -0.01 0.08 -0.04 0.03 0.00 0.00 -0.01 0.02 0.03 116 1 -0.04 0.15 -0.05 0.02 0.05 0.01 -0.02 0.07 0.04 117 6 0.04 0.01 -0.08 0.03 -0.01 -0.02 0.02 -0.03 0.00 118 1 0.07 0.00 -0.14 0.01 0.00 0.02 0.04 -0.06 -0.04 119 6 -0.04 -0.03 -0.05 0.00 0.04 -0.01 0.01 -0.03 0.01 120 1 -0.02 -0.05 -0.11 0.00 0.04 0.01 0.01 -0.03 0.04 121 6 -0.07 -0.04 0.01 -0.01 0.04 0.02 0.01 -0.02 -0.02 122 1 -0.09 -0.06 0.02 -0.03 0.01 0.10 0.01 -0.02 -0.05 123 6 0.06 -0.02 0.00 0.01 0.03 0.02 0.01 0.00 0.02 124 1 0.06 -0.05 0.00 0.02 0.12 -0.01 0.00 0.00 0.03 125 6 0.06 -0.01 -0.01 -0.01 -0.03 0.02 0.03 0.00 0.01 126 1 0.06 -0.04 -0.02 -0.01 -0.02 0.02 0.04 0.04 0.03 127 6 -0.07 -0.04 0.00 -0.01 0.01 -0.04 0.00 0.01 -0.01 128 1 -0.09 -0.07 -0.01 0.00 0.04 -0.07 0.00 0.01 -0.02 129 6 0.06 0.01 0.01 0.01 -0.03 0.02 0.03 0.00 -0.01 130 1 0.06 0.04 0.02 0.01 -0.02 0.02 0.04 -0.04 -0.03 131 6 -0.04 0.03 0.05 0.00 0.04 -0.01 0.01 0.03 -0.01 132 1 -0.02 0.05 0.11 0.00 0.04 0.01 0.01 0.03 -0.04 133 6 -0.07 0.04 0.00 0.01 0.01 -0.04 0.00 -0.01 0.01 134 1 -0.09 0.07 0.01 0.00 0.04 -0.07 0.00 -0.01 0.02 135 6 0.04 -0.01 0.08 -0.03 -0.01 -0.02 0.02 0.03 0.00 136 1 0.07 0.00 0.14 -0.01 0.00 0.02 0.04 0.06 0.04 137 6 -0.04 0.02 -0.06 0.03 0.03 -0.01 0.01 -0.01 0.00 138 1 -0.02 0.03 -0.10 0.03 0.04 0.00 0.02 -0.02 -0.04 139 6 -0.01 -0.08 0.04 -0.03 0.00 0.00 -0.01 -0.02 -0.03 140 1 -0.04 -0.15 0.05 -0.02 0.05 0.01 -0.02 -0.07 -0.04 141 6 0.05 0.00 -0.07 0.00 0.06 0.00 0.01 -0.03 0.01 142 1 0.07 0.00 -0.12 0.01 0.09 -0.03 0.00 -0.04 0.04 143 6 0.00 -0.08 -0.01 0.00 -0.01 0.06 0.03 0.01 -0.03 144 1 -0.04 -0.16 0.00 0.00 -0.04 0.10 0.05 0.07 -0.05 145 6 0.06 0.02 0.00 -0.01 0.03 0.02 0.01 0.00 -0.02 146 1 0.06 0.05 0.00 -0.02 0.12 -0.01 0.00 0.00 -0.03 147 6 -0.07 0.04 -0.01 0.01 0.04 0.02 0.01 0.02 0.02 148 1 -0.09 0.06 -0.02 0.03 0.01 0.10 0.01 0.02 0.05 149 6 0.06 0.00 0.00 0.00 -0.11 0.03 0.01 0.00 0.00 150 6 0.06 0.00 0.00 0.00 0.03 -0.02 -0.05 0.00 0.00 151 1 0.03 0.00 0.00 0.00 0.05 -0.13 -0.23 0.00 0.00 152 1 0.04 0.00 0.00 0.00 -0.07 -0.09 -0.09 0.00 0.00 73 74 75 A A A Frequencies -- 434.5419 437.7852 438.4708 Red. masses -- 8.8222 8.4972 8.0710 Frc consts -- 0.9815 0.9595 0.9142 IR Inten -- 7.7295 2.3211 3.5106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.01 -0.02 -0.08 -0.04 0.02 -0.04 0.04 2 6 0.00 0.05 0.08 0.01 0.03 0.00 0.00 0.04 0.09 3 6 0.02 0.07 0.03 0.01 0.02 0.00 -0.02 0.03 0.10 4 6 -0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.01 -0.03 -0.06 5 6 0.00 0.03 0.14 0.00 0.03 0.01 0.01 0.01 0.05 6 6 0.00 0.00 -0.03 0.00 0.04 -0.03 0.01 -0.06 0.07 7 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.05 0.00 -0.06 0.06 8 6 0.00 -0.02 -0.01 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 9 6 0.01 -0.03 0.00 0.00 0.09 -0.06 0.00 -0.04 0.02 10 6 0.00 0.05 0.01 0.00 -0.03 -0.06 0.00 0.11 0.04 11 6 -0.01 0.03 0.00 0.01 -0.02 -0.02 -0.01 0.00 -0.01 12 6 -0.02 -0.07 0.06 0.01 -0.04 0.06 -0.02 -0.02 -0.08 13 6 0.01 0.00 -0.02 0.00 -0.11 0.03 0.00 -0.01 0.00 14 6 0.01 0.01 -0.03 0.00 -0.08 0.04 0.03 -0.05 -0.04 15 6 -0.02 0.04 0.00 0.01 0.02 -0.02 0.01 0.06 -0.01 16 6 -0.01 0.09 -0.02 -0.01 -0.09 -0.01 0.00 0.00 0.01 17 6 0.00 -0.06 -0.11 0.00 0.02 -0.01 -0.01 -0.05 -0.11 18 6 -0.01 -0.01 -0.03 0.01 0.02 -0.02 -0.01 0.01 -0.03 19 6 0.01 0.00 0.04 0.01 0.01 -0.02 0.01 0.01 0.01 20 6 0.00 -0.03 -0.07 0.00 0.00 -0.06 -0.01 -0.04 -0.14 21 6 0.00 0.00 -0.02 0.00 -0.12 0.11 0.00 0.05 -0.07 22 6 0.01 0.00 -0.02 0.02 -0.02 0.03 0.00 0.01 -0.01 23 6 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 24 6 0.00 -0.02 -0.01 0.00 -0.14 0.08 0.00 0.03 -0.05 25 6 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.09 -0.05 26 6 0.01 0.03 -0.01 -0.01 -0.02 -0.02 0.01 0.00 -0.01 27 6 -0.02 0.01 0.05 0.03 0.02 -0.03 0.01 0.07 0.07 28 6 0.00 -0.02 0.16 -0.01 0.01 0.00 0.01 -0.01 -0.05 29 6 0.00 0.00 0.14 -0.02 0.04 0.02 0.00 0.01 -0.03 30 6 0.01 0.02 -0.09 0.00 -0.03 0.07 -0.02 -0.02 0.06 31 6 -0.01 -0.04 0.08 0.00 -0.04 0.10 0.00 0.00 -0.04 32 6 0.00 -0.11 0.02 0.00 0.16 -0.05 0.01 0.11 -0.03 33 6 0.01 -0.07 -0.01 0.00 0.02 0.01 0.01 0.06 0.00 34 6 0.02 0.04 0.01 0.00 -0.07 -0.06 0.01 -0.04 -0.02 35 6 0.00 -0.03 0.00 0.00 0.06 -0.03 0.02 0.05 -0.01 36 6 0.00 0.05 0.11 0.00 0.08 0.09 0.00 0.09 0.19 37 6 0.02 0.00 -0.01 0.00 0.04 0.02 0.01 0.01 0.02 38 6 -0.01 0.00 0.04 -0.01 0.01 -0.02 -0.01 0.01 0.01 39 6 0.00 0.03 0.14 0.00 0.04 0.05 0.00 0.05 0.17 40 6 0.00 0.00 -0.03 0.00 0.04 -0.03 -0.01 -0.06 0.07 41 6 -0.01 0.00 -0.02 -0.02 -0.02 0.03 0.00 0.01 -0.01 42 6 -0.01 -0.04 0.00 0.01 0.05 -0.03 -0.01 0.03 -0.02 43 6 -0.01 -0.03 0.00 0.00 0.09 -0.06 0.00 -0.04 0.02 44 6 0.02 -0.02 -0.06 0.01 -0.07 0.02 0.00 0.04 -0.01 45 6 -0.01 0.07 0.00 -0.01 -0.11 -0.05 0.00 0.05 0.03 46 6 -0.02 0.06 -0.05 -0.01 -0.08 -0.02 -0.01 0.05 0.00 47 6 0.00 0.02 -0.01 0.01 0.07 0.05 0.01 -0.03 0.00 48 6 0.00 0.05 0.02 0.01 0.01 0.00 0.00 0.05 0.06 49 6 0.01 0.02 -0.11 0.00 0.02 -0.09 -0.02 -0.02 0.08 50 6 0.02 0.01 0.00 -0.01 0.02 -0.05 -0.01 -0.02 0.03 51 6 -0.01 -0.01 0.00 -0.02 -0.01 0.03 0.00 -0.01 0.00 52 6 0.01 0.05 -0.16 0.00 0.01 -0.01 -0.02 -0.04 0.10 53 6 0.00 -0.02 0.00 -0.02 0.02 -0.01 0.00 0.00 -0.02 54 6 -0.02 0.04 0.01 0.00 -0.07 -0.06 -0.01 -0.04 -0.02 55 6 0.00 -0.06 -0.11 0.00 0.02 -0.01 0.01 -0.05 -0.11 56 6 -0.02 0.00 -0.01 0.00 0.04 0.02 -0.01 0.01 0.02 57 6 0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 -0.03 -0.06 58 6 0.00 -0.03 -0.07 0.00 0.00 -0.06 0.01 -0.04 -0.14 59 6 0.00 -0.04 0.00 0.00 -0.07 0.12 0.01 0.00 0.00 60 6 0.01 -0.02 -0.01 0.01 -0.01 0.05 0.00 -0.06 0.06 61 6 -0.01 -0.04 -0.01 0.00 -0.04 0.04 0.00 0.07 -0.05 62 6 0.01 -0.01 0.11 -0.01 0.03 0.02 0.01 0.01 0.05 63 6 0.00 -0.04 0.00 0.00 -0.07 0.12 -0.01 0.00 0.00 64 6 0.00 -0.03 0.01 0.00 -0.01 0.10 -0.01 0.04 -0.04 65 6 0.01 -0.04 0.00 -0.01 0.05 -0.03 0.01 0.03 -0.02 66 6 0.01 -0.04 -0.01 0.00 -0.04 0.04 0.00 0.07 -0.05 67 6 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.09 -0.05 68 6 -0.01 0.03 0.00 -0.01 -0.07 -0.03 0.01 -0.03 -0.01 69 6 -0.01 -0.01 0.00 0.00 0.02 -0.03 -0.01 0.03 0.01 70 6 -0.01 -0.02 -0.02 0.00 0.06 0.04 0.01 -0.06 -0.05 71 6 0.00 -0.04 0.19 0.00 0.01 0.11 0.00 0.02 -0.10 72 6 -0.01 -0.01 0.05 -0.01 0.02 -0.01 0.00 0.01 -0.02 73 6 0.01 -0.01 0.00 0.02 -0.01 0.03 0.00 -0.01 0.00 74 6 0.00 -0.06 0.14 0.00 -0.02 0.13 0.00 0.02 -0.07 75 6 0.00 -0.11 0.02 0.00 0.16 -0.05 -0.01 0.11 -0.03 76 6 0.00 -0.02 0.00 0.02 0.02 -0.01 0.00 0.00 -0.02 77 6 0.02 0.04 0.00 -0.01 0.02 -0.02 -0.01 0.06 -0.01 78 6 0.00 -0.03 0.00 0.00 0.06 -0.03 -0.02 0.05 -0.01 79 6 0.00 0.05 0.08 -0.01 0.03 0.00 0.00 0.04 0.09 80 6 0.01 -0.01 -0.03 -0.01 0.02 -0.02 0.01 0.01 -0.03 81 6 0.00 0.03 0.14 0.00 0.03 0.01 -0.01 0.01 0.05 82 6 0.01 -0.01 0.00 0.00 0.02 -0.03 0.01 0.03 0.01 83 6 0.00 0.02 0.01 0.00 -0.02 -0.07 0.00 0.11 0.07 84 6 -0.01 0.02 -0.11 0.00 0.02 -0.09 0.02 -0.02 0.08 85 6 0.01 -0.01 0.05 0.01 0.02 -0.01 0.00 0.01 -0.02 86 6 -0.01 0.02 -0.09 0.00 -0.03 0.07 0.02 -0.02 0.06 87 6 -0.01 0.05 -0.16 0.00 0.01 -0.01 0.02 -0.04 0.10 88 6 -0.01 0.00 -0.02 0.00 -0.11 0.03 0.00 -0.01 0.00 89 6 -0.01 -0.07 -0.01 0.00 0.02 0.01 -0.01 0.06 0.00 90 6 0.01 0.09 -0.02 0.01 -0.09 -0.01 0.00 0.00 0.01 91 6 0.00 0.02 -0.01 -0.01 0.07 0.05 -0.01 -0.03 0.00 92 6 0.01 -0.02 -0.02 0.00 0.06 0.04 -0.01 -0.06 -0.05 93 6 0.00 -0.02 0.16 0.01 0.01 0.00 -0.01 -0.01 -0.05 94 6 -0.02 0.01 0.00 0.01 0.02 -0.05 0.01 -0.02 0.03 95 6 0.01 -0.04 0.08 0.00 -0.04 0.10 0.00 0.00 -0.04 96 6 0.01 0.07 0.00 0.01 -0.11 -0.05 0.00 0.05 0.03 97 6 0.01 0.03 0.00 0.01 -0.07 -0.03 -0.01 -0.03 -0.01 98 6 0.00 0.05 0.02 -0.01 0.01 0.00 0.00 0.05 0.06 99 6 0.01 0.06 -0.01 0.02 -0.08 -0.04 -0.02 -0.04 0.04 100 6 -0.02 0.07 0.03 -0.01 0.02 0.00 0.02 0.03 0.10 101 6 -0.01 -0.01 0.11 0.01 0.03 0.02 -0.01 0.01 0.05 102 6 0.00 -0.03 0.01 0.00 -0.01 0.10 0.01 0.04 -0.04 103 6 -0.02 -0.02 -0.06 -0.01 -0.07 0.02 0.00 0.04 -0.01 104 6 0.02 0.06 -0.05 0.01 -0.08 -0.02 0.01 0.05 0.00 105 6 0.02 0.01 0.05 -0.03 0.02 -0.03 -0.01 0.07 0.07 106 6 0.00 0.00 0.14 0.02 0.04 0.02 0.00 0.01 -0.03 107 6 0.02 -0.07 0.06 -0.01 -0.04 0.06 0.02 -0.02 -0.08 108 6 -0.01 0.01 -0.03 0.00 -0.08 0.04 -0.03 -0.05 -0.04 109 6 0.02 -0.05 -0.05 0.00 0.02 0.00 -0.01 0.03 -0.04 110 1 0.01 -0.09 -0.06 -0.02 0.08 -0.09 0.00 0.00 -0.02 111 6 0.02 0.01 0.00 -0.01 0.05 -0.04 -0.03 -0.04 -0.01 112 1 -0.01 0.01 -0.10 -0.03 0.05 -0.08 -0.03 -0.11 -0.12 113 6 0.04 -0.05 -0.06 0.02 0.00 0.02 0.01 -0.05 0.03 114 1 0.04 -0.04 -0.07 0.00 0.05 0.00 0.03 -0.15 0.09 115 6 -0.05 0.04 -0.03 0.00 0.05 -0.03 0.00 -0.02 -0.03 116 1 -0.04 0.01 -0.02 -0.03 0.14 -0.03 0.01 -0.11 -0.08 117 6 -0.05 0.01 -0.04 0.04 0.01 -0.06 0.01 0.03 0.00 118 1 -0.02 0.02 -0.08 0.04 0.04 -0.06 0.03 -0.03 -0.06 119 6 0.01 -0.04 -0.02 -0.03 0.05 0.03 -0.04 -0.04 0.01 120 1 0.05 -0.05 -0.18 -0.03 0.06 0.01 -0.03 -0.09 0.10 121 6 0.00 -0.05 -0.02 0.00 0.05 -0.02 -0.05 -0.04 -0.02 122 1 0.01 0.00 -0.16 0.03 0.11 -0.06 -0.05 -0.06 0.06 123 6 0.00 0.02 -0.06 0.00 0.03 -0.03 0.07 0.02 -0.02 124 1 0.00 -0.04 -0.07 0.03 0.14 -0.08 0.07 0.12 -0.02 125 6 -0.02 -0.03 -0.06 -0.02 -0.02 -0.03 0.06 0.00 -0.01 126 1 -0.04 -0.10 -0.08 0.00 0.07 -0.03 0.05 0.08 -0.05 127 6 0.02 0.01 -0.02 0.00 0.06 -0.01 -0.04 -0.04 0.01 128 1 0.00 -0.05 -0.10 0.01 0.07 -0.04 -0.06 -0.10 -0.09 129 6 0.02 -0.03 -0.06 0.02 -0.02 -0.03 -0.06 0.00 -0.01 130 1 0.04 -0.10 -0.08 0.00 0.07 -0.03 -0.05 0.08 -0.05 131 6 -0.01 -0.04 -0.02 0.03 0.05 0.03 0.04 -0.04 0.01 132 1 -0.05 -0.05 -0.18 0.03 0.06 0.01 0.03 -0.09 0.10 133 6 -0.02 0.01 -0.02 0.00 0.06 -0.01 0.04 -0.04 0.01 134 1 0.00 -0.05 -0.10 -0.01 0.07 -0.04 0.06 -0.10 -0.09 135 6 0.05 0.01 -0.04 -0.04 0.01 -0.06 -0.01 0.03 0.00 136 1 0.02 0.02 -0.08 -0.04 0.04 -0.06 -0.03 -0.03 -0.06 137 6 -0.02 0.01 0.00 0.01 0.05 -0.04 0.03 -0.04 -0.01 138 1 0.01 0.01 -0.10 0.03 0.05 -0.08 0.03 -0.11 -0.12 139 6 0.05 0.04 -0.03 0.00 0.05 -0.03 0.00 -0.02 -0.03 140 1 0.04 0.01 -0.02 0.03 0.14 -0.03 -0.01 -0.11 -0.08 141 6 -0.03 -0.05 -0.05 0.00 0.02 0.00 0.01 0.03 -0.04 142 1 -0.01 -0.09 -0.06 0.02 0.08 -0.09 0.00 0.00 -0.02 143 6 -0.04 -0.05 -0.06 -0.02 0.00 0.02 -0.01 -0.05 0.03 144 1 -0.04 -0.04 -0.07 0.00 0.05 0.00 -0.03 -0.15 0.09 145 6 0.00 0.02 -0.06 0.00 0.03 -0.03 -0.07 0.02 -0.02 146 1 0.00 -0.04 -0.07 -0.03 0.14 -0.08 -0.07 0.12 -0.02 147 6 0.00 -0.05 -0.02 0.00 0.05 -0.02 0.05 -0.04 -0.02 148 1 -0.01 0.00 -0.16 -0.03 0.11 -0.06 0.05 -0.06 0.06 149 6 0.00 0.09 -0.04 0.00 -0.16 0.02 0.00 -0.09 0.01 150 6 0.00 0.07 0.00 0.00 -0.13 -0.07 0.00 -0.06 -0.02 151 1 0.00 0.09 -0.02 0.00 -0.08 -0.14 0.00 -0.05 -0.06 152 1 0.00 0.10 -0.01 0.00 -0.19 -0.16 0.00 -0.10 -0.06 76 77 78 A A A Frequencies -- 440.0667 440.3721 445.1300 Red. masses -- 8.8507 7.9291 7.8767 Frc consts -- 1.0099 0.9060 0.9195 IR Inten -- 2.7078 0.5238 0.5683 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.02 -0.02 0.05 -0.02 0.03 0.09 0.03 2 6 0.04 -0.04 -0.06 0.00 -0.01 -0.02 0.00 0.01 0.02 3 6 0.07 -0.06 -0.05 0.01 0.02 -0.02 0.03 0.08 0.07 4 6 -0.01 0.00 0.03 0.00 0.03 0.06 0.00 0.01 -0.11 5 6 0.03 0.00 -0.04 0.00 0.00 0.02 0.01 0.01 0.01 6 6 -0.06 0.03 -0.03 -0.02 0.10 -0.12 -0.02 0.00 0.00 7 6 -0.01 0.02 0.00 -0.01 0.05 -0.04 -0.01 0.04 -0.10 8 6 -0.07 0.05 0.00 0.00 -0.02 0.02 -0.05 -0.05 0.00 9 6 -0.06 0.00 0.01 -0.02 0.11 -0.09 -0.02 0.02 -0.01 10 6 -0.08 0.00 0.00 0.00 0.18 0.09 -0.05 0.00 0.00 11 6 -0.07 0.08 0.02 0.00 0.03 0.02 -0.04 -0.08 -0.01 12 6 0.06 -0.02 0.04 -0.01 -0.02 0.00 0.04 0.04 -0.06 13 6 0.04 -0.07 0.02 0.01 0.00 -0.01 0.00 0.02 0.00 14 6 0.06 -0.06 0.04 0.01 -0.02 -0.01 0.04 0.07 -0.06 15 6 -0.01 0.05 0.02 -0.01 -0.01 0.00 0.00 -0.11 -0.04 16 6 0.04 -0.04 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 17 6 -0.06 -0.01 -0.02 0.01 0.02 0.04 -0.01 -0.02 -0.02 18 6 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.08 -0.06 19 6 -0.08 0.01 -0.05 0.01 -0.01 -0.01 -0.03 -0.02 0.08 20 6 -0.06 0.01 0.01 0.02 0.02 0.06 0.00 -0.01 -0.02 21 6 -0.08 0.00 0.00 0.00 -0.12 0.11 -0.05 0.00 0.00 22 6 -0.08 0.04 -0.07 0.01 -0.02 0.00 -0.04 -0.04 0.09 23 6 -0.07 -0.05 0.00 0.00 -0.02 0.02 -0.05 0.05 0.00 24 6 -0.07 0.00 0.00 0.00 -0.15 0.10 -0.06 0.00 0.00 25 6 -0.05 -0.05 -0.02 -0.02 -0.13 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0.06 0.04 -0.01 -0.01 -0.06 0.06 0.03 -0.08 0.01 45 6 0.04 0.02 0.00 -0.01 0.07 0.03 0.01 0.04 0.00 46 6 0.06 0.04 0.01 0.01 0.09 0.06 0.04 -0.06 -0.01 47 6 -0.02 -0.01 -0.02 0.01 -0.05 -0.03 0.00 0.04 0.07 48 6 0.03 0.00 0.01 -0.01 0.07 0.05 0.01 0.02 0.01 49 6 -0.06 -0.01 0.03 -0.01 -0.01 0.05 -0.02 0.01 0.01 50 6 -0.02 0.00 0.02 0.00 -0.02 0.06 0.00 0.02 0.07 51 6 -0.07 -0.06 0.06 0.00 -0.01 0.00 -0.04 0.06 -0.07 52 6 -0.05 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.01 53 6 -0.07 -0.07 0.04 0.00 -0.01 0.00 -0.04 0.05 -0.05 54 6 -0.08 0.06 0.03 0.00 0.02 0.00 -0.04 -0.08 -0.05 55 6 -0.06 0.01 0.02 -0.01 0.02 0.04 -0.01 0.02 0.02 56 6 -0.08 0.05 0.06 0.00 0.01 -0.01 -0.03 -0.06 -0.05 57 6 -0.01 0.00 -0.03 0.00 0.03 0.06 0.00 -0.01 0.11 58 6 -0.06 -0.01 -0.01 -0.02 0.02 0.06 0.00 0.01 0.02 59 6 0.04 -0.03 0.03 -0.01 -0.06 0.05 0.00 0.00 0.02 60 6 -0.01 -0.02 0.00 0.01 0.05 -0.04 -0.01 -0.04 0.10 61 6 0.04 -0.02 0.00 -0.01 -0.06 0.03 0.00 0.00 0.00 62 6 0.05 0.01 -0.05 0.02 -0.05 -0.03 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0.00 0.04 0.00 0.00 0.02 0.01 -0.01 -0.01 82 6 -0.07 -0.02 -0.03 0.01 0.02 0.01 -0.04 0.02 0.04 83 6 -0.08 0.00 0.00 0.00 0.15 0.11 -0.05 0.00 0.00 84 6 -0.06 0.01 -0.03 0.01 -0.01 0.05 -0.02 -0.01 -0.01 85 6 -0.07 0.00 -0.04 0.01 0.01 -0.01 -0.05 0.01 0.04 86 6 0.00 -0.03 0.04 0.00 0.01 -0.01 -0.01 0.07 -0.09 87 6 -0.05 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 88 6 0.04 0.07 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.00 89 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.07 -0.05 90 6 0.04 0.04 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 91 6 -0.02 0.01 0.02 -0.01 -0.05 -0.03 0.00 -0.04 -0.07 92 6 -0.06 -0.01 -0.01 -0.02 -0.12 -0.10 -0.02 0.00 -0.01 93 6 0.03 -0.01 -0.06 0.00 0.00 0.03 0.00 0.01 0.00 94 6 -0.02 0.00 -0.02 0.00 -0.02 0.06 0.00 -0.02 -0.07 95 6 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.03 -0.03 96 6 0.04 -0.02 0.00 0.01 0.07 0.03 0.01 -0.04 0.00 97 6 -0.01 0.00 -0.01 -0.01 -0.06 -0.06 0.00 -0.09 0.00 98 6 0.03 0.00 -0.01 0.01 0.07 0.05 0.01 -0.02 -0.01 99 6 0.07 0.06 0.02 0.02 0.05 -0.02 0.03 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-0.11 0.03 -0.09 -0.09 137 6 0.07 -0.01 0.01 -0.04 -0.03 -0.02 0.06 0.02 0.02 138 1 0.08 -0.03 -0.04 -0.04 0.00 0.01 0.03 0.04 0.15 139 6 0.09 -0.01 0.00 -0.04 0.01 0.00 0.06 -0.01 -0.01 140 1 0.09 0.00 0.00 -0.06 -0.12 -0.08 0.04 -0.09 -0.03 141 6 0.09 -0.01 0.00 0.05 0.01 -0.03 0.04 -0.01 0.02 142 1 0.09 0.02 -0.02 0.07 0.13 -0.14 0.02 -0.06 0.10 143 6 0.09 -0.01 0.00 0.05 -0.01 -0.01 0.04 -0.01 0.03 144 1 0.09 0.01 -0.02 0.05 0.09 -0.11 0.01 -0.11 0.07 145 6 0.09 0.00 -0.02 0.00 -0.04 -0.04 0.05 0.03 0.02 146 1 0.10 -0.06 -0.01 -0.01 -0.08 -0.05 0.03 0.16 -0.01 147 6 0.08 0.00 -0.02 0.03 -0.01 0.05 0.05 0.01 -0.02 148 1 0.08 -0.01 -0.01 0.03 -0.01 0.13 0.03 0.05 -0.09 149 6 -0.08 0.00 0.00 0.00 0.03 -0.02 -0.05 0.00 0.00 150 6 -0.10 0.00 0.00 0.00 0.03 -0.01 -0.04 0.00 0.00 151 1 -0.25 0.00 0.00 0.00 0.02 -0.01 0.10 0.00 0.00 152 1 -0.19 0.00 0.00 0.00 0.04 0.00 0.03 0.00 0.00 79 80 81 A A A Frequencies -- 452.9109 456.9934 459.5453 Red. masses -- 8.7534 9.2724 7.2660 Frc consts -- 1.0579 1.1409 0.9041 IR Inten -- 1.6764 0.0086 15.0681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.06 0.04 -0.02 0.03 0.01 2 6 -0.01 0.08 0.10 -0.01 -0.06 -0.04 -0.01 0.00 0.00 3 6 -0.01 0.06 0.03 -0.01 -0.03 0.01 -0.03 -0.01 0.00 4 6 0.00 0.01 -0.06 0.01 -0.01 0.08 0.02 0.00 0.02 5 6 0.01 0.03 0.04 0.01 -0.02 0.08 -0.01 -0.02 -0.01 6 6 -0.01 0.00 0.04 -0.02 -0.04 0.06 0.02 -0.08 0.03 7 6 -0.02 0.01 -0.04 0.01 -0.01 0.06 0.02 -0.02 0.02 8 6 -0.01 0.10 -0.04 -0.03 0.15 -0.02 0.00 -0.06 -0.09 9 6 -0.01 0.09 -0.03 -0.03 -0.02 0.03 0.02 -0.08 -0.02 10 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.10 11 6 0.00 -0.01 -0.02 -0.03 0.17 0.01 0.00 0.02 -0.10 12 6 0.01 -0.09 0.08 -0.01 0.00 -0.03 0.04 0.02 0.00 13 6 0.01 0.08 -0.05 0.00 0.07 0.00 0.00 0.03 0.02 14 6 0.02 -0.02 -0.02 0.01 0.05 -0.04 0.02 0.02 0.00 15 6 -0.02 -0.08 -0.02 0.01 -0.03 -0.03 0.01 -0.04 -0.01 16 6 0.00 -0.04 -0.03 0.00 0.10 0.02 0.00 0.01 0.02 17 6 0.02 -0.04 -0.05 -0.01 0.04 0.03 0.05 0.07 0.04 18 6 0.00 -0.02 0.02 -0.02 -0.05 -0.05 0.01 0.01 0.03 19 6 0.03 -0.03 0.07 -0.01 0.00 -0.16 0.02 -0.02 0.10 20 6 0.03 -0.03 -0.05 -0.01 0.00 -0.07 0.04 0.03 0.07 21 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 -0.02 22 6 0.01 -0.05 0.12 -0.01 0.00 -0.06 0.02 -0.07 0.05 23 6 -0.01 -0.10 0.04 -0.03 -0.15 0.02 0.00 -0.06 -0.09 24 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.08 25 6 -0.01 0.09 0.02 -0.03 -0.02 0.01 0.01 0.04 -0.05 26 6 0.00 0.01 0.02 -0.03 -0.17 -0.01 0.00 0.02 -0.11 27 6 0.00 0.05 0.06 0.02 0.03 0.08 0.01 -0.01 0.01 28 6 0.01 -0.03 0.03 0.00 -0.02 -0.09 0.02 0.01 -0.01 29 6 -0.02 0.02 0.08 0.00 -0.03 -0.02 0.05 -0.02 -0.01 30 6 -0.01 0.04 -0.03 -0.03 -0.06 0.07 -0.01 -0.01 0.02 31 6 0.02 -0.07 0.10 -0.02 -0.04 0.00 0.02 0.01 -0.01 32 6 0.00 -0.05 0.03 0.03 -0.06 0.00 -0.01 -0.06 -0.04 33 6 0.01 0.08 -0.04 -0.01 -0.06 0.05 -0.02 -0.01 0.00 34 6 0.00 0.10 0.04 0.02 0.03 0.04 0.03 0.10 -0.09 35 6 -0.01 -0.01 0.02 0.04 -0.08 -0.01 0.00 -0.03 -0.06 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 -0.01 37 6 0.01 0.02 0.00 0.00 0.08 0.10 0.03 0.11 -0.03 38 6 0.03 0.03 -0.07 -0.01 0.00 0.16 -0.02 -0.02 0.10 39 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.08 40 6 -0.01 0.00 -0.04 -0.02 0.04 -0.06 -0.02 -0.08 0.03 41 6 0.01 0.05 -0.12 -0.01 0.00 0.06 -0.02 -0.07 0.05 42 6 0.00 0.03 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.01 43 6 -0.01 -0.09 0.03 -0.03 0.02 -0.03 -0.02 -0.08 -0.02 44 6 -0.01 -0.01 -0.02 -0.01 0.07 -0.02 -0.01 0.03 0.00 45 6 0.02 0.09 0.01 0.01 0.01 0.04 0.00 -0.01 0.01 46 6 0.02 0.09 -0.01 -0.01 0.05 0.02 0.00 -0.01 0.01 47 6 0.02 -0.05 -0.09 0.00 -0.01 -0.03 -0.02 0.03 0.01 48 6 0.02 0.04 -0.01 0.02 0.06 0.08 0.00 0.00 0.02 49 6 -0.04 0.02 -0.03 0.00 0.01 0.09 -0.03 0.01 0.07 50 6 0.00 -0.04 -0.12 0.00 -0.01 -0.03 -0.01 0.01 0.03 51 6 -0.02 -0.03 0.02 0.00 0.10 -0.13 -0.02 -0.09 0.02 52 6 -0.03 0.04 -0.05 -0.01 0.03 -0.01 -0.03 -0.04 0.06 53 6 -0.01 -0.09 0.05 0.02 0.07 -0.08 -0.02 -0.08 -0.05 54 6 0.00 -0.10 -0.04 0.02 -0.03 -0.04 -0.03 0.10 -0.09 55 6 0.02 0.04 0.05 -0.01 -0.04 -0.03 -0.05 0.07 0.04 56 6 0.01 -0.02 0.00 0.00 -0.08 -0.10 -0.03 0.11 -0.03 57 6 0.00 -0.01 0.06 0.01 0.01 -0.08 -0.02 0.00 0.02 58 6 0.03 0.03 0.05 -0.01 0.00 0.07 -0.04 0.03 0.07 59 6 -0.01 0.03 0.03 0.02 -0.06 0.09 0.01 0.01 0.01 60 6 -0.02 -0.01 0.04 0.01 0.01 -0.06 -0.02 -0.02 0.02 61 6 -0.01 0.08 -0.01 0.01 -0.03 0.05 0.00 0.02 0.00 62 6 0.03 -0.01 0.02 0.01 -0.02 0.00 -0.04 0.00 0.00 63 6 -0.01 -0.03 -0.03 0.02 0.06 -0.09 -0.01 0.01 0.01 64 6 0.00 -0.02 -0.01 0.02 0.03 -0.10 -0.04 0.00 0.00 65 6 0.00 -0.03 0.00 0.00 -0.09 0.01 0.00 -0.02 -0.01 66 6 -0.01 -0.08 0.01 0.01 0.03 -0.05 0.00 0.02 0.00 67 6 -0.01 -0.09 -0.02 -0.03 0.02 -0.01 -0.01 0.04 -0.05 68 6 0.01 -0.04 0.00 0.01 -0.09 0.00 0.00 0.01 -0.01 69 6 -0.02 0.09 0.17 0.00 -0.02 0.00 -0.02 0.09 0.02 70 6 -0.02 0.00 0.03 -0.01 -0.05 -0.06 -0.02 0.07 -0.01 71 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.08 72 6 -0.03 0.05 0.15 -0.01 0.01 0.11 -0.02 0.05 0.07 73 6 -0.02 0.03 -0.02 0.00 -0.10 0.13 0.02 -0.09 0.02 74 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.07 75 6 0.00 0.05 -0.03 0.03 0.06 0.00 0.01 -0.06 -0.04 76 6 -0.01 0.09 -0.05 0.02 -0.07 0.08 0.02 -0.08 -0.05 77 6 -0.02 0.08 0.02 0.01 0.03 0.03 -0.01 -0.04 -0.01 78 6 -0.01 0.01 -0.02 0.04 0.08 0.01 0.00 -0.03 -0.06 79 6 -0.01 -0.08 -0.10 -0.01 0.06 0.04 0.01 0.00 0.00 80 6 0.00 0.02 -0.02 -0.02 0.05 0.05 -0.01 0.01 0.03 81 6 0.01 -0.03 -0.04 0.01 0.02 -0.08 0.01 -0.02 -0.01 82 6 -0.02 -0.09 -0.17 0.00 0.02 0.00 0.02 0.09 0.02 83 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.12 -0.04 84 6 -0.04 -0.02 0.03 0.00 -0.01 -0.09 0.03 0.01 0.07 85 6 -0.03 -0.05 -0.15 -0.01 -0.01 -0.11 0.02 0.05 0.07 86 6 -0.01 -0.04 0.03 -0.03 0.06 -0.07 0.01 -0.01 0.02 87 6 -0.03 -0.04 0.05 -0.01 -0.03 0.01 0.03 -0.04 0.06 88 6 0.01 -0.08 0.05 0.00 -0.07 0.00 0.00 0.03 0.02 89 6 0.01 -0.08 0.04 -0.01 0.06 -0.05 0.02 -0.01 0.00 90 6 0.00 0.04 0.03 0.00 -0.10 -0.02 0.00 0.01 0.02 91 6 0.02 0.05 0.09 0.00 0.01 0.03 0.02 0.03 0.01 92 6 -0.02 0.00 -0.03 -0.01 0.05 0.06 0.02 0.07 -0.01 93 6 0.01 0.03 -0.03 0.00 0.02 0.09 -0.02 0.01 -0.01 94 6 0.00 0.04 0.12 0.00 0.01 0.03 0.01 0.01 0.03 95 6 0.02 0.07 -0.10 -0.02 0.04 0.00 -0.02 0.01 -0.01 96 6 0.02 -0.09 -0.01 0.01 -0.01 -0.04 0.00 -0.01 0.01 97 6 0.01 0.04 0.00 0.01 0.09 0.00 0.00 0.01 -0.01 98 6 0.02 -0.04 0.01 0.02 -0.06 -0.08 0.00 0.00 0.02 99 6 -0.01 0.00 0.03 0.01 -0.06 -0.04 0.02 0.03 0.01 100 6 -0.01 -0.06 -0.03 -0.01 0.03 -0.01 0.03 -0.01 0.00 101 6 0.03 0.01 -0.02 0.01 0.02 0.00 0.04 0.00 0.00 102 6 0.00 0.02 0.01 0.02 -0.03 0.10 0.04 0.00 0.00 103 6 -0.01 0.01 0.02 -0.01 -0.07 0.02 0.01 0.03 0.00 104 6 0.02 -0.09 0.01 -0.01 -0.05 -0.02 0.00 -0.01 0.01 105 6 0.00 -0.05 -0.06 0.02 -0.03 -0.08 -0.01 -0.01 0.01 106 6 -0.02 -0.02 -0.08 0.00 0.03 0.03 -0.05 -0.02 -0.01 107 6 0.01 0.09 -0.08 -0.01 0.00 0.03 -0.04 0.02 0.00 108 6 0.02 0.02 0.02 0.01 -0.05 0.04 -0.02 0.02 0.00 109 6 -0.01 -0.05 0.01 0.02 0.00 0.00 -0.05 -0.02 0.00 110 1 0.00 -0.08 0.04 0.05 -0.06 0.10 -0.05 -0.04 0.02 111 6 0.03 0.00 0.02 -0.01 -0.05 -0.03 -0.05 0.01 0.02 112 1 0.03 -0.02 -0.01 -0.01 -0.08 -0.08 -0.04 0.02 0.06 113 6 -0.03 0.00 -0.03 -0.01 0.00 0.00 -0.03 0.00 -0.01 114 1 -0.03 0.03 -0.05 0.01 -0.07 0.05 -0.01 -0.03 -0.03 115 6 0.02 -0.01 -0.03 0.00 0.01 0.01 0.01 -0.01 0.01 116 1 0.05 -0.13 -0.06 0.01 -0.03 -0.01 0.01 -0.01 0.01 117 6 0.01 0.02 0.00 0.03 -0.01 0.01 0.01 0.00 0.02 118 1 0.02 -0.02 -0.04 0.06 -0.08 -0.08 0.01 0.01 0.02 119 6 -0.02 0.00 0.01 -0.01 -0.04 0.03 0.07 -0.01 0.01 120 1 0.00 0.01 -0.09 -0.02 -0.06 0.11 0.06 0.00 0.04 121 6 0.01 0.00 -0.02 0.00 -0.02 -0.05 0.07 -0.01 0.02 122 1 0.05 0.09 -0.16 -0.01 -0.02 -0.08 0.05 -0.04 0.04 123 6 0.00 -0.05 -0.05 0.02 0.01 0.00 0.00 -0.03 -0.01 124 1 0.00 -0.11 -0.06 0.00 -0.07 0.03 0.00 -0.08 -0.02 125 6 0.00 0.05 -0.06 0.01 -0.01 0.00 -0.01 0.02 -0.01 126 1 0.00 0.12 -0.07 -0.01 -0.12 -0.02 -0.02 0.01 -0.03 127 6 0.00 -0.01 0.00 0.00 -0.02 0.06 -0.05 0.00 0.00 128 1 -0.02 -0.07 -0.06 0.00 0.01 0.13 -0.04 0.02 0.01 129 6 0.00 -0.05 0.06 0.01 0.01 0.00 0.01 0.02 -0.01 130 1 0.00 -0.12 0.07 -0.01 0.12 0.02 0.02 0.01 -0.03 131 6 -0.02 0.00 -0.01 -0.01 0.04 -0.03 -0.07 -0.01 0.01 132 1 0.00 -0.01 0.09 -0.02 0.06 -0.11 -0.06 0.00 0.04 133 6 0.00 0.01 0.00 0.00 0.02 -0.06 0.05 0.00 0.00 134 1 -0.02 0.07 0.06 0.00 -0.01 -0.13 0.04 0.02 0.01 135 6 0.01 -0.02 0.00 0.03 0.01 -0.01 -0.01 0.00 0.02 136 1 0.02 0.02 0.04 0.06 0.08 0.08 -0.01 0.01 0.02 137 6 0.03 0.00 -0.02 -0.01 0.05 0.03 0.05 0.01 0.02 138 1 0.03 0.02 0.01 -0.01 0.08 0.08 0.04 0.02 0.06 139 6 0.02 0.01 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.01 140 1 0.05 0.13 0.06 0.01 0.03 0.01 -0.01 -0.01 0.01 141 6 -0.01 0.05 -0.01 0.02 0.00 0.00 0.05 -0.02 0.00 142 1 0.00 0.08 -0.04 0.05 0.06 -0.10 0.05 -0.04 0.02 143 6 -0.03 0.00 0.03 -0.01 0.00 0.00 0.03 0.00 -0.01 144 1 -0.03 -0.03 0.05 0.01 0.07 -0.05 0.01 -0.03 -0.03 145 6 0.00 0.05 0.05 0.02 -0.01 0.00 0.00 -0.03 -0.01 146 1 0.00 0.11 0.06 0.00 0.07 -0.03 0.00 -0.08 -0.02 147 6 0.01 0.00 0.02 0.00 0.02 0.05 -0.07 -0.01 0.02 148 1 0.05 -0.09 0.16 -0.01 0.02 0.08 -0.05 -0.04 0.04 149 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.13 150 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -0.20 151 1 0.18 0.00 0.00 0.09 0.00 0.00 0.00 0.17 -0.44 152 1 0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 -0.38 82 83 84 A A A Frequencies -- 461.4955 466.0787 467.6088 Red. masses -- 9.3180 6.3527 6.3068 Frc consts -- 1.1692 0.8131 0.8125 IR Inten -- 2.9887 0.0048 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.05 -0.04 -0.01 0.06 -0.01 0.02 2 6 0.00 -0.08 -0.09 0.03 0.01 0.02 -0.05 -0.01 -0.02 3 6 -0.01 -0.05 -0.02 0.05 -0.02 -0.03 -0.05 -0.02 0.01 4 6 0.00 0.00 0.12 -0.05 0.00 -0.06 -0.02 -0.02 0.02 5 6 -0.01 0.00 0.11 -0.06 -0.01 -0.02 -0.02 0.00 -0.02 6 6 0.00 0.01 -0.03 0.03 0.00 0.01 0.05 0.01 -0.03 7 6 0.00 0.03 -0.07 0.00 0.01 -0.05 0.05 -0.03 0.03 8 6 0.01 0.07 -0.04 0.04 0.05 -0.03 0.00 -0.07 0.01 9 6 0.00 -0.01 -0.02 0.06 0.02 -0.01 0.01 0.00 -0.01 10 6 0.00 -0.13 -0.04 -0.03 0.00 0.00 -0.03 0.00 0.00 11 6 0.00 -0.04 -0.03 -0.04 0.02 -0.02 -0.02 -0.09 -0.01 12 6 -0.02 0.01 -0.04 0.00 0.02 -0.02 -0.07 -0.01 -0.02 13 6 0.01 -0.12 0.06 -0.05 -0.02 0.00 0.02 0.01 0.00 14 6 0.02 -0.09 0.04 -0.07 0.04 0.00 0.01 0.01 -0.02 15 6 0.01 0.14 0.03 0.03 0.04 0.02 0.04 0.03 0.00 16 6 0.00 0.06 0.04 0.03 0.01 0.00 0.05 0.02 0.00 17 6 -0.01 -0.02 -0.02 0.01 -0.01 0.00 -0.06 0.00 0.00 18 6 0.00 -0.05 -0.08 0.03 0.03 0.03 -0.04 0.01 -0.02 19 6 0.01 -0.02 -0.07 -0.03 -0.01 0.07 -0.02 0.01 0.00 20 6 0.00 -0.01 0.02 -0.04 -0.01 0.01 -0.04 0.00 0.02 21 6 0.00 -0.08 0.11 0.01 0.00 0.00 0.03 0.00 0.00 22 6 0.00 -0.05 0.05 0.01 -0.02 0.06 0.04 0.03 -0.04 23 6 -0.01 0.07 -0.04 0.04 -0.05 0.03 0.00 0.07 -0.01 24 6 0.00 0.08 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.07 0.02 -0.05 0.02 0.01 -0.03 0.02 -0.01 26 6 0.00 -0.04 -0.03 -0.04 -0.02 0.02 -0.02 0.09 0.01 27 6 0.02 -0.01 -0.04 -0.04 0.00 0.03 0.06 0.03 0.02 28 6 0.00 0.03 0.09 0.06 0.00 -0.04 0.02 0.00 0.01 29 6 0.01 0.02 0.05 0.07 -0.02 0.02 0.03 0.01 0.05 30 6 0.00 0.06 -0.06 0.00 -0.03 0.03 -0.05 -0.01 0.03 31 6 -0.01 0.06 -0.06 0.01 0.00 0.00 -0.06 -0.01 0.03 32 6 0.01 0.04 -0.01 -0.04 0.00 0.00 0.03 -0.01 0.00 33 6 0.01 -0.03 0.02 -0.05 -0.05 0.02 0.02 -0.01 0.02 34 6 0.01 -0.06 -0.03 0.02 -0.03 -0.02 0.04 -0.03 0.00 35 6 0.01 0.09 0.00 0.01 0.01 0.00 0.05 -0.01 0.00 36 6 0.00 0.09 0.12 0.01 0.00 0.00 -0.04 0.00 0.00 37 6 -0.01 0.05 0.06 0.02 -0.03 -0.02 -0.04 -0.01 0.01 38 6 -0.01 -0.02 -0.07 -0.03 0.01 -0.07 -0.02 -0.01 0.00 39 6 0.00 0.00 -0.09 -0.04 0.00 0.00 -0.03 0.00 0.00 40 6 0.00 0.01 -0.03 0.03 0.00 -0.01 0.05 -0.01 0.03 41 6 0.00 -0.05 0.05 0.01 0.02 -0.06 0.04 -0.03 0.04 42 6 0.00 -0.09 0.03 0.05 0.04 -0.02 -0.02 -0.06 0.01 43 6 0.00 -0.01 -0.02 0.06 -0.02 0.01 0.01 0.00 0.01 44 6 -0.02 -0.05 0.02 0.07 0.00 -0.03 -0.03 -0.05 0.01 45 6 0.01 0.08 0.01 -0.04 0.03 0.01 -0.04 0.04 0.00 46 6 0.02 0.02 0.00 -0.04 0.03 -0.02 -0.06 -0.03 -0.02 47 6 0.00 -0.06 -0.08 -0.03 0.01 -0.02 0.04 -0.04 -0.06 48 6 0.01 -0.06 -0.09 -0.04 0.03 0.02 0.04 -0.03 -0.04 49 6 -0.02 -0.01 0.06 0.05 0.01 0.03 -0.01 0.01 -0.01 50 6 -0.02 0.00 0.08 0.05 0.01 -0.04 0.01 -0.02 -0.05 51 6 0.00 -0.07 0.03 0.01 0.04 -0.03 -0.04 0.01 -0.02 52 6 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.05 0.01 -0.01 53 6 -0.01 0.00 -0.04 -0.04 0.04 -0.02 0.02 0.00 -0.01 54 6 -0.01 -0.06 -0.03 0.02 0.03 0.02 0.04 0.03 0.00 55 6 0.01 -0.02 -0.02 0.01 0.01 0.00 -0.06 0.00 0.00 56 6 0.01 0.05 0.06 0.02 0.03 0.02 -0.04 0.01 -0.01 57 6 0.00 0.00 0.12 -0.05 0.00 0.06 -0.02 0.02 -0.02 58 6 0.00 -0.01 0.02 -0.04 0.01 -0.01 -0.04 0.00 -0.02 59 6 -0.01 0.04 -0.09 0.01 0.00 0.01 0.06 0.03 -0.04 60 6 0.00 0.03 -0.07 0.00 -0.01 0.05 0.05 0.03 -0.03 61 6 0.01 -0.11 0.03 0.06 0.04 -0.02 -0.01 0.00 -0.01 62 6 -0.02 0.02 0.03 -0.08 0.02 0.04 -0.01 0.02 -0.03 63 6 0.01 0.04 -0.09 0.01 0.00 -0.01 0.06 -0.03 0.04 64 6 0.03 0.04 -0.04 0.00 -0.01 0.03 0.07 0.03 0.00 65 6 0.00 -0.09 0.03 0.05 -0.04 0.02 -0.02 0.06 -0.01 66 6 -0.01 -0.11 0.03 0.06 -0.04 0.02 -0.01 0.00 0.01 67 6 -0.01 0.07 0.02 -0.05 -0.02 -0.01 -0.03 -0.02 0.01 68 6 0.00 0.10 0.02 -0.03 -0.01 0.01 -0.04 0.07 0.01 69 6 0.01 0.05 0.07 -0.04 0.00 0.02 0.02 0.04 0.07 70 6 0.00 0.02 0.00 -0.06 -0.01 -0.01 0.02 0.01 0.03 71 6 0.00 -0.03 -0.10 0.04 0.00 0.00 0.00 0.00 0.00 72 6 -0.01 0.00 -0.02 0.04 0.00 0.06 0.00 0.02 0.05 73 6 0.00 -0.07 0.03 0.01 -0.04 0.03 -0.04 -0.01 0.02 74 6 0.00 -0.07 0.03 0.02 0.00 0.00 -0.04 0.00 0.00 75 6 -0.01 0.04 -0.01 -0.04 0.00 0.00 0.03 0.01 0.00 76 6 0.01 0.00 -0.04 -0.04 -0.04 0.02 0.02 0.00 0.01 77 6 -0.01 0.14 0.03 0.03 -0.04 -0.02 0.04 -0.03 0.00 78 6 -0.01 0.09 0.00 0.01 -0.01 0.00 0.05 0.01 0.00 79 6 0.00 -0.08 -0.09 0.03 -0.01 -0.02 -0.05 0.01 0.02 80 6 0.00 -0.05 -0.08 0.03 -0.03 -0.03 -0.04 -0.01 0.02 81 6 0.01 0.00 0.11 -0.06 0.01 0.02 -0.02 0.00 0.02 82 6 -0.01 0.05 0.07 -0.04 0.00 -0.02 0.02 -0.04 -0.07 83 6 0.00 0.04 0.07 -0.03 0.00 0.00 0.02 0.00 0.00 84 6 0.02 -0.01 0.06 0.05 -0.01 -0.03 -0.01 -0.01 0.01 85 6 0.01 0.00 -0.02 0.04 0.00 -0.06 0.00 -0.02 -0.05 86 6 0.00 0.06 -0.06 0.00 0.03 -0.03 -0.05 0.01 -0.03 87 6 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.05 -0.01 0.01 88 6 -0.01 -0.12 0.06 -0.05 0.02 0.00 0.02 -0.01 0.00 89 6 -0.01 -0.03 0.02 -0.05 0.05 -0.02 0.02 0.01 -0.02 90 6 0.00 0.06 0.04 0.03 -0.01 0.00 0.05 -0.02 0.00 91 6 0.00 -0.06 -0.08 -0.03 -0.01 0.02 0.04 0.04 0.06 92 6 0.00 0.02 0.00 -0.06 0.01 0.01 0.02 -0.01 -0.03 93 6 0.00 0.03 0.09 0.06 0.00 0.04 0.02 0.00 -0.01 94 6 0.02 0.00 0.08 0.05 -0.01 0.04 0.01 0.02 0.05 95 6 0.01 0.06 -0.06 0.01 0.00 0.00 -0.06 0.01 -0.03 96 6 -0.01 0.08 0.01 -0.04 -0.03 -0.01 -0.04 -0.04 0.00 97 6 0.00 0.10 0.02 -0.03 0.01 -0.01 -0.04 -0.07 -0.01 98 6 -0.01 -0.06 -0.09 -0.04 -0.03 -0.02 0.04 0.03 0.04 99 6 0.02 -0.01 0.01 0.05 0.04 0.01 0.06 0.01 -0.02 100 6 0.01 -0.05 -0.02 0.05 0.02 0.03 -0.05 0.02 -0.01 101 6 0.02 0.02 0.03 -0.08 -0.02 -0.04 -0.01 -0.02 0.03 102 6 -0.03 0.04 -0.04 0.00 0.01 -0.03 0.07 -0.03 0.00 103 6 0.02 -0.05 0.02 0.07 0.00 0.03 -0.03 0.05 -0.01 104 6 -0.02 0.02 0.00 -0.04 -0.03 0.02 -0.06 0.03 0.02 105 6 -0.02 -0.01 -0.04 -0.04 0.00 -0.03 0.06 -0.03 -0.02 106 6 -0.01 0.02 0.05 0.07 0.02 -0.02 0.03 -0.01 -0.05 107 6 0.02 0.01 -0.04 0.00 -0.02 0.02 -0.07 0.01 0.02 108 6 -0.02 -0.09 0.04 -0.07 -0.04 0.00 0.01 -0.01 0.02 109 6 0.04 0.01 0.05 0.04 -0.05 0.00 0.08 0.08 -0.01 110 1 0.06 -0.01 0.10 0.01 -0.07 -0.05 0.08 0.19 -0.06 111 6 -0.05 0.00 -0.05 -0.07 0.08 0.05 -0.05 -0.02 0.00 112 1 -0.06 -0.01 -0.12 -0.09 0.16 0.10 -0.03 -0.03 0.06 113 6 -0.01 0.04 0.02 0.08 0.02 -0.06 0.01 -0.02 0.08 114 1 -0.04 0.10 0.02 0.08 0.10 -0.15 -0.02 0.02 0.13 115 6 0.04 -0.02 -0.03 -0.07 -0.01 0.00 -0.03 -0.04 -0.10 116 1 0.04 -0.06 -0.04 -0.05 -0.10 -0.03 -0.06 -0.08 -0.19 117 6 0.02 0.04 0.01 -0.07 -0.01 0.00 0.04 0.10 -0.01 118 1 0.00 0.09 0.07 -0.06 -0.08 -0.07 0.06 0.20 -0.01 119 6 0.00 -0.01 0.00 0.09 -0.05 0.05 -0.01 -0.06 0.04 120 1 0.02 -0.03 -0.04 0.09 -0.09 0.14 0.03 -0.12 0.02 121 6 -0.03 -0.01 0.00 0.04 -0.03 -0.05 -0.07 -0.03 -0.07 122 1 -0.04 -0.03 0.02 0.01 -0.08 -0.05 -0.08 -0.04 -0.19 123 6 0.04 0.03 -0.02 -0.06 0.07 0.05 0.06 0.02 0.02 124 1 0.06 0.13 -0.06 -0.09 0.15 0.09 0.03 -0.02 0.05 125 6 0.00 -0.01 -0.02 0.02 -0.06 0.06 0.08 -0.03 0.02 126 1 -0.01 0.01 -0.04 0.05 -0.10 0.12 0.08 -0.11 0.03 127 6 -0.01 0.03 0.05 0.01 0.03 -0.08 -0.08 0.00 0.03 128 1 0.01 0.09 0.09 0.05 0.07 -0.15 -0.07 0.03 0.11 129 6 0.00 -0.01 -0.02 0.02 0.06 -0.06 0.08 0.03 -0.02 130 1 0.01 0.01 -0.04 0.05 0.10 -0.12 0.08 0.11 -0.03 131 6 0.00 -0.01 0.00 0.09 0.05 -0.05 -0.01 0.06 -0.04 132 1 -0.02 -0.03 -0.04 0.09 0.09 -0.14 0.03 0.12 -0.02 133 6 0.01 0.03 0.05 0.01 -0.03 0.08 -0.08 0.00 -0.03 134 1 -0.01 0.09 0.09 0.05 -0.07 0.15 -0.07 -0.03 -0.11 135 6 -0.02 0.04 0.01 -0.07 0.01 0.00 0.04 -0.10 0.01 136 1 0.00 0.09 0.07 -0.06 0.08 0.07 0.06 -0.20 0.01 137 6 0.05 0.00 -0.05 -0.07 -0.08 -0.05 -0.05 0.02 0.00 138 1 0.06 -0.01 -0.12 -0.09 -0.16 -0.10 -0.03 0.03 -0.06 139 6 -0.04 -0.02 -0.03 -0.07 0.01 0.00 -0.03 0.04 0.10 140 1 -0.04 -0.06 -0.04 -0.05 0.10 0.03 -0.06 0.08 0.19 141 6 -0.04 0.01 0.05 0.04 0.05 0.00 0.08 -0.08 0.01 142 1 -0.06 -0.01 0.10 0.01 0.07 0.05 0.08 -0.19 0.06 143 6 0.01 0.04 0.02 0.08 -0.02 0.06 0.01 0.02 -0.08 144 1 0.04 0.10 0.02 0.08 -0.10 0.15 -0.02 -0.02 -0.13 145 6 -0.04 0.03 -0.02 -0.06 -0.07 -0.05 0.06 -0.02 -0.02 146 1 -0.06 0.13 -0.06 -0.09 -0.15 -0.09 0.03 0.02 -0.05 147 6 0.03 -0.01 0.00 0.04 0.03 0.05 -0.07 0.03 0.07 148 1 0.04 -0.03 0.02 0.01 0.08 0.05 -0.08 0.04 0.19 149 6 0.00 0.03 -0.08 -0.04 0.00 0.00 0.02 0.00 0.00 150 6 0.00 -0.12 -0.05 0.01 0.00 0.00 0.04 0.00 0.00 151 1 0.00 -0.07 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 152 1 0.00 -0.05 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 470.7446 475.8535 476.8062 Red. masses -- 10.1291 6.1213 5.8292 Frc consts -- 1.3225 0.8167 0.7808 IR Inten -- 2.2224 0.1424 0.4633 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.09 0.00 -0.02 -0.03 0.06 0.02 2 6 0.03 -0.03 0.00 0.06 0.02 0.03 -0.02 0.03 0.01 3 6 0.06 0.00 -0.01 0.06 0.03 0.00 -0.05 0.04 0.04 4 6 0.02 0.01 0.01 0.03 -0.01 -0.01 0.02 0.00 0.02 5 6 0.02 -0.01 0.04 0.05 0.01 0.04 0.04 0.02 -0.02 6 6 0.01 0.00 0.09 -0.04 -0.01 -0.03 -0.02 -0.02 0.04 7 6 -0.01 0.01 0.01 -0.04 0.00 -0.03 -0.01 -0.01 0.02 8 6 0.02 -0.06 0.06 -0.01 0.04 -0.01 -0.02 0.00 0.00 9 6 0.02 -0.06 0.08 -0.02 -0.02 -0.01 -0.03 0.00 0.01 10 6 0.00 -0.10 -0.09 0.00 0.03 0.02 0.00 -0.03 -0.01 11 6 0.03 -0.12 -0.01 0.00 0.03 0.01 0.01 -0.01 0.00 12 6 0.05 0.00 0.01 0.07 0.00 0.03 -0.02 -0.03 0.03 13 6 0.00 -0.03 0.02 -0.04 -0.04 0.02 0.05 0.01 0.01 14 6 0.04 0.00 0.00 -0.04 -0.04 0.03 0.08 -0.01 -0.01 15 6 -0.03 -0.03 -0.01 -0.03 0.01 0.00 0.00 -0.05 -0.02 16 6 -0.01 0.03 0.01 -0.07 -0.02 0.01 -0.01 0.02 0.02 17 6 -0.01 0.03 -0.07 0.04 -0.02 0.00 0.00 -0.02 -0.01 18 6 -0.01 -0.02 -0.03 0.04 0.00 0.00 -0.01 -0.03 -0.02 19 6 0.01 0.13 -0.02 0.01 -0.04 0.00 0.01 -0.01 0.01 20 6 0.00 0.07 -0.04 0.03 -0.03 -0.02 0.02 -0.01 0.04 21 6 0.00 0.05 0.13 0.00 0.00 -0.03 0.00 0.03 -0.07 22 6 0.00 0.09 0.10 -0.02 -0.03 -0.03 0.00 0.00 -0.02 23 6 -0.02 -0.06 0.06 0.01 0.04 -0.01 0.02 0.00 0.00 24 6 0.00 0.01 0.11 0.00 0.06 -0.05 0.00 0.01 -0.03 25 6 -0.04 -0.08 -0.05 0.00 -0.01 0.02 -0.03 0.02 0.01 26 6 -0.03 -0.12 -0.01 0.00 0.03 0.01 -0.01 -0.01 0.00 27 6 -0.05 -0.02 -0.01 -0.05 -0.03 -0.03 0.06 0.00 -0.04 28 6 -0.01 -0.03 0.00 0.00 -0.01 -0.03 -0.07 -0.01 0.03 29 6 -0.03 -0.02 -0.02 -0.02 0.00 -0.04 -0.08 0.02 -0.01 30 6 -0.01 0.01 -0.01 0.04 0.02 -0.03 -0.02 0.01 -0.02 31 6 0.02 -0.02 -0.02 0.06 0.00 -0.02 -0.04 -0.03 0.04 32 6 -0.05 -0.08 0.03 -0.02 0.06 -0.02 0.03 0.01 -0.02 33 6 -0.03 -0.06 0.02 -0.02 0.02 -0.01 0.03 0.01 -0.02 34 6 -0.02 -0.11 -0.11 -0.01 0.01 0.01 -0.01 0.03 0.01 35 6 -0.05 -0.11 -0.03 -0.03 0.03 0.00 0.01 -0.03 -0.02 36 6 0.00 0.12 -0.06 0.00 0.00 0.08 0.00 0.01 0.01 37 6 -0.02 0.02 -0.09 0.02 0.01 0.03 -0.01 0.01 0.01 38 6 -0.01 0.13 -0.02 -0.01 -0.04 0.00 -0.01 -0.01 0.01 39 6 0.00 0.15 -0.05 0.00 -0.03 0.05 0.00 0.00 -0.01 40 6 -0.01 0.00 0.09 0.04 -0.01 -0.03 0.02 -0.02 0.04 41 6 0.00 0.09 0.10 0.02 -0.03 -0.03 0.00 0.00 -0.02 42 6 -0.02 -0.05 0.02 0.02 -0.03 0.01 0.04 0.03 0.00 43 6 -0.02 -0.06 0.08 0.02 -0.02 -0.01 0.03 0.00 0.01 44 6 -0.05 0.01 0.00 0.02 0.05 -0.01 -0.08 0.00 0.02 45 6 0.01 0.02 0.01 0.04 0.02 -0.02 0.05 -0.04 -0.01 46 6 -0.01 0.02 0.01 0.08 0.04 0.02 0.05 -0.04 0.01 47 6 0.01 -0.01 -0.03 -0.01 0.01 0.04 0.04 0.01 0.01 48 6 -0.01 -0.01 -0.02 -0.02 0.00 -0.03 0.06 -0.02 -0.02 49 6 0.00 0.08 0.02 0.01 -0.01 0.03 -0.03 0.01 -0.02 50 6 0.01 0.02 0.03 0.00 0.00 0.03 -0.04 0.01 0.01 51 6 0.00 0.05 0.12 0.02 -0.01 -0.02 -0.01 -0.01 0.00 52 6 0.01 0.07 0.04 0.03 0.00 -0.02 -0.02 0.02 -0.04 53 6 -0.01 -0.01 0.11 0.00 0.01 -0.02 0.02 0.00 -0.01 54 6 0.02 -0.11 -0.11 0.01 0.01 0.01 0.01 0.03 0.01 55 6 0.01 0.03 -0.07 -0.04 -0.02 0.00 0.00 -0.02 -0.01 56 6 0.02 0.02 -0.09 -0.02 0.01 0.03 0.01 0.01 0.01 57 6 -0.02 0.01 0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.02 58 6 0.00 0.07 -0.04 -0.03 -0.03 -0.02 -0.02 -0.01 0.04 59 6 0.03 0.02 -0.04 0.06 0.02 -0.01 0.02 0.01 -0.04 60 6 0.01 0.01 0.01 0.04 0.00 -0.03 0.01 -0.01 0.02 61 6 0.02 -0.01 -0.02 0.01 0.04 0.00 0.07 0.02 -0.02 62 6 0.02 -0.02 0.03 0.04 -0.01 0.03 0.07 -0.01 -0.03 63 6 -0.03 0.02 -0.04 -0.06 0.02 -0.01 -0.02 0.01 -0.04 64 6 -0.05 -0.01 -0.03 -0.08 -0.02 0.00 0.00 0.01 -0.04 65 6 0.02 -0.05 0.02 -0.02 -0.03 0.01 -0.04 0.03 0.00 66 6 -0.02 -0.01 -0.02 -0.01 0.04 0.00 -0.07 0.02 -0.02 67 6 0.04 -0.08 -0.05 0.00 -0.01 0.02 0.03 0.02 0.01 68 6 0.04 -0.03 -0.01 0.01 -0.02 0.00 0.03 0.01 0.00 69 6 0.01 0.06 -0.10 -0.01 -0.02 0.02 0.01 0.00 -0.01 70 6 0.04 -0.02 -0.08 -0.02 0.01 0.05 0.03 0.02 0.01 71 6 0.00 0.15 -0.05 0.00 -0.05 -0.05 0.00 -0.02 0.05 72 6 0.01 0.11 -0.07 0.00 -0.04 -0.01 -0.02 0.00 0.01 73 6 0.00 0.05 0.12 -0.02 -0.01 -0.02 0.01 -0.01 0.00 74 6 0.00 0.10 0.10 0.00 -0.04 -0.03 0.00 -0.03 0.05 75 6 0.05 -0.08 0.03 0.02 0.06 -0.02 -0.03 0.01 -0.02 76 6 0.01 -0.01 0.11 0.00 0.01 -0.02 -0.02 0.00 -0.01 77 6 0.03 -0.03 -0.01 0.03 0.01 0.00 0.00 -0.05 -0.02 78 6 0.05 -0.11 -0.03 0.03 0.03 0.00 -0.01 -0.03 -0.02 79 6 -0.03 -0.03 0.00 -0.06 0.02 0.03 0.02 0.03 0.01 80 6 0.01 -0.02 -0.03 -0.04 0.00 0.00 0.01 -0.03 -0.02 81 6 -0.02 -0.01 0.04 -0.05 0.01 0.04 -0.04 0.02 -0.02 82 6 -0.01 0.06 -0.10 0.01 -0.02 0.02 -0.01 0.00 -0.01 83 6 0.00 0.01 -0.10 0.00 -0.01 0.01 0.00 -0.03 -0.02 84 6 0.00 0.08 0.02 -0.01 -0.01 0.03 0.03 0.01 -0.02 85 6 -0.01 0.11 -0.07 0.00 -0.04 -0.01 0.02 0.00 0.01 86 6 0.01 0.01 -0.01 -0.04 0.02 -0.03 0.02 0.01 -0.02 87 6 -0.01 0.07 0.04 -0.03 0.00 -0.02 0.02 0.02 -0.04 88 6 0.00 -0.03 0.02 0.04 -0.04 0.02 -0.05 0.01 0.01 89 6 0.03 -0.06 0.02 0.02 0.02 -0.01 -0.03 0.01 -0.02 90 6 0.01 0.03 0.01 0.07 -0.02 0.01 0.01 0.02 0.02 91 6 -0.01 -0.01 -0.03 0.01 0.01 0.04 -0.04 0.01 0.01 92 6 -0.04 -0.02 -0.08 0.02 0.01 0.05 -0.03 0.02 0.01 93 6 0.01 -0.03 0.00 0.00 -0.01 -0.03 0.07 -0.01 0.03 94 6 -0.01 0.02 0.03 0.00 0.00 0.03 0.04 0.01 0.01 95 6 -0.02 -0.02 -0.02 -0.06 0.00 -0.02 0.04 -0.03 0.04 96 6 -0.01 0.02 0.01 -0.04 0.02 -0.02 -0.05 -0.04 -0.01 97 6 -0.04 -0.03 -0.01 -0.01 -0.02 0.00 -0.03 0.01 0.00 98 6 0.01 -0.01 -0.02 0.02 0.00 -0.03 -0.06 -0.02 -0.02 99 6 -0.01 0.03 0.01 0.09 0.00 -0.02 0.03 0.06 0.02 100 6 -0.06 0.00 -0.01 -0.06 0.03 0.00 0.05 0.04 0.04 101 6 -0.02 -0.02 0.03 -0.04 -0.01 0.03 -0.07 -0.01 -0.03 102 6 0.05 -0.01 -0.03 0.08 -0.02 0.00 0.00 0.01 -0.04 103 6 0.05 0.01 0.00 -0.02 0.05 -0.01 0.08 0.00 0.02 104 6 0.01 0.02 0.01 -0.08 0.04 0.02 -0.05 -0.04 0.01 105 6 0.05 -0.02 -0.01 0.05 -0.03 -0.03 -0.06 0.00 -0.04 106 6 0.03 -0.02 -0.02 0.02 0.00 -0.04 0.08 0.02 -0.01 107 6 -0.05 0.00 0.01 -0.07 0.00 0.03 0.02 -0.03 0.03 108 6 -0.04 0.00 0.00 0.04 -0.04 0.03 -0.08 -0.01 -0.01 109 6 -0.08 -0.02 0.01 -0.08 -0.06 -0.02 -0.05 0.04 0.03 110 1 -0.06 -0.05 0.06 -0.10 -0.17 0.03 -0.01 0.02 0.12 111 6 0.06 0.01 0.00 0.08 0.01 -0.02 0.06 -0.08 0.00 112 1 0.04 0.03 -0.06 0.06 0.00 -0.13 0.09 -0.15 -0.02 113 6 -0.08 -0.02 0.00 -0.02 -0.02 -0.05 -0.10 0.01 0.05 114 1 -0.07 -0.06 0.02 0.02 -0.11 -0.07 -0.11 -0.06 0.14 115 6 -0.03 -0.02 0.02 0.07 -0.01 0.08 0.10 0.02 0.00 116 1 -0.01 -0.05 0.05 0.10 -0.01 0.15 0.07 0.15 0.04 117 6 -0.06 -0.02 0.02 -0.02 -0.06 0.05 0.11 0.02 0.01 118 1 -0.07 -0.02 0.04 -0.06 -0.11 0.10 0.09 0.12 0.10 119 6 0.00 0.04 -0.02 0.01 0.06 0.00 -0.10 0.04 -0.02 120 1 -0.02 0.08 -0.02 -0.03 0.11 0.05 -0.10 0.08 -0.13 121 6 0.04 0.03 0.05 0.08 0.05 0.04 -0.06 0.04 0.01 122 1 0.05 0.04 0.10 0.09 0.07 0.13 -0.03 0.11 -0.06 123 6 0.04 0.00 -0.02 -0.09 0.01 -0.03 0.07 -0.04 -0.06 124 1 0.04 0.01 -0.02 -0.05 0.12 -0.10 0.09 -0.15 -0.10 125 6 0.01 -0.02 -0.01 -0.12 0.02 -0.03 0.00 0.02 -0.07 126 1 0.00 -0.05 -0.04 -0.12 0.15 -0.04 -0.04 -0.03 -0.13 127 6 0.08 0.00 -0.03 0.10 0.01 -0.02 -0.02 -0.06 0.05 128 1 0.07 -0.03 -0.08 0.09 -0.05 -0.13 -0.07 -0.13 0.07 129 6 -0.01 -0.02 -0.01 0.12 0.02 -0.03 0.00 0.02 -0.07 130 1 0.00 -0.05 -0.04 0.12 0.15 -0.04 0.04 -0.03 -0.13 131 6 0.00 0.04 -0.02 -0.01 0.06 0.00 0.10 0.04 -0.02 132 1 0.02 0.08 -0.02 0.03 0.11 0.05 0.10 0.08 -0.13 133 6 -0.08 0.00 -0.03 -0.10 0.01 -0.02 0.02 -0.06 0.05 134 1 -0.07 -0.03 -0.08 -0.09 -0.05 -0.13 0.07 -0.13 0.07 135 6 0.06 -0.02 0.02 0.02 -0.06 0.05 -0.11 0.02 0.01 136 1 0.07 -0.02 0.04 0.06 -0.11 0.10 -0.09 0.12 0.10 137 6 -0.06 0.01 0.00 -0.08 0.01 -0.02 -0.06 -0.08 0.00 138 1 -0.04 0.03 -0.06 -0.06 0.00 -0.13 -0.09 -0.15 -0.02 139 6 0.03 -0.02 0.02 -0.07 -0.01 0.08 -0.10 0.02 0.00 140 1 0.01 -0.05 0.05 -0.10 -0.01 0.15 -0.07 0.15 0.04 141 6 0.08 -0.02 0.01 0.08 -0.06 -0.02 0.05 0.04 0.03 142 1 0.06 -0.05 0.06 0.10 -0.17 0.03 0.01 0.02 0.12 143 6 0.08 -0.02 0.00 0.02 -0.02 -0.05 0.10 0.01 0.05 144 1 0.07 -0.06 0.02 -0.02 -0.11 -0.07 0.11 -0.06 0.14 145 6 -0.04 0.00 -0.02 0.09 0.01 -0.03 -0.07 -0.04 -0.06 146 1 -0.04 0.01 -0.02 0.05 0.12 -0.10 -0.09 -0.15 -0.10 147 6 -0.04 0.03 0.05 -0.08 0.05 0.04 0.06 0.04 0.01 148 1 -0.05 0.04 0.10 -0.09 0.07 0.13 0.03 0.11 -0.06 149 6 0.00 -0.04 0.10 0.00 -0.03 0.00 0.00 0.00 0.01 150 6 0.00 -0.08 -0.02 0.00 0.00 0.01 0.00 0.05 0.02 151 1 0.00 -0.08 0.08 0.00 -0.03 0.00 0.00 0.02 0.01 152 1 0.00 -0.06 0.00 0.00 -0.02 0.01 0.00 0.04 0.03 88 89 90 A A A Frequencies -- 488.2906 502.0929 507.8557 Red. masses -- 7.4612 7.5944 7.5499 Frc consts -- 1.0481 1.1280 1.1473 IR Inten -- 1.8553 0.8252 10.0801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.04 0.00 0.01 -0.01 -0.04 0.05 0.02 2 6 -0.01 -0.04 -0.05 -0.02 0.05 0.01 0.01 0.00 -0.04 3 6 0.01 0.06 0.06 -0.06 -0.01 -0.01 -0.01 0.03 0.01 4 6 0.00 0.00 -0.07 -0.04 0.02 0.05 0.04 0.08 -0.04 5 6 -0.02 -0.02 -0.03 -0.02 0.03 -0.03 0.02 0.02 -0.05 6 6 0.01 -0.06 0.05 -0.06 -0.02 -0.01 -0.01 0.06 0.00 7 6 0.01 0.02 -0.07 -0.03 -0.02 0.08 0.00 0.10 -0.01 8 6 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.01 0.01 9 6 0.01 -0.06 0.04 -0.03 -0.02 -0.03 0.00 0.01 0.06 10 6 0.00 0.08 0.05 0.05 0.00 0.00 0.00 -0.05 -0.01 11 6 -0.02 -0.03 0.00 0.04 0.01 -0.01 -0.03 -0.01 0.00 12 6 -0.01 0.07 -0.08 0.06 0.02 0.00 -0.05 0.01 -0.02 13 6 -0.02 -0.07 0.03 -0.03 0.05 0.02 0.02 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-0.01 0.07 -0.08 -0.11 143 6 -0.03 0.01 -0.02 0.05 -0.02 -0.03 -0.04 -0.06 -0.05 144 1 0.00 0.13 -0.07 0.05 0.01 -0.06 -0.07 -0.11 -0.09 145 6 -0.01 0.01 -0.01 -0.02 0.07 0.05 -0.04 0.00 -0.07 146 1 0.01 -0.08 0.03 -0.03 0.14 0.03 -0.07 -0.04 -0.12 147 6 0.00 -0.01 0.02 0.07 -0.02 -0.07 0.06 -0.07 0.00 148 1 0.03 -0.09 0.14 0.06 0.02 -0.13 0.08 -0.11 -0.05 149 6 0.00 -0.08 0.02 -0.10 0.00 0.00 0.00 -0.03 -0.01 150 6 0.00 -0.07 -0.01 0.12 0.00 0.00 0.00 0.00 -0.05 151 1 0.00 -0.03 -0.03 0.32 0.00 0.00 0.00 0.05 -0.14 152 1 0.00 -0.08 -0.03 0.11 0.00 0.00 0.00 -0.04 -0.13 91 92 93 A A A Frequencies -- 508.1542 508.6532 510.3317 Red. masses -- 6.5630 6.9604 6.4214 Frc consts -- 0.9985 1.0610 0.9853 IR Inten -- 1.5365 0.9050 1.2022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.06 -0.03 -0.01 0.03 0.06 0.03 2 6 0.00 -0.07 -0.07 -0.04 -0.02 0.00 -0.03 0.04 0.04 3 6 0.00 0.01 0.03 -0.04 -0.04 -0.03 -0.03 0.04 0.03 4 6 0.01 0.03 -0.06 0.03 0.02 0.03 0.03 0.01 -0.05 5 6 -0.04 -0.02 0.02 -0.02 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0.01 0.00 0.00 94 95 96 A A A Frequencies -- 510.6283 514.1444 524.7580 Red. masses -- 7.5447 6.8151 8.0126 Frc consts -- 1.1590 1.0614 1.3000 IR Inten -- 6.6165 11.0480 1.1676 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.02 0.09 0.04 -0.01 0.01 0.01 2 6 -0.02 0.09 -0.02 -0.01 -0.02 -0.06 0.02 -0.05 -0.04 3 6 -0.05 0.01 0.01 -0.02 0.07 0.06 0.02 -0.06 -0.05 4 6 -0.02 0.06 0.09 0.01 0.00 0.01 -0.01 0.01 0.02 5 6 0.01 0.08 -0.02 0.00 0.00 -0.07 0.00 0.01 0.13 6 6 -0.08 0.01 0.00 -0.03 -0.04 0.05 0.00 -0.01 0.06 7 6 -0.05 0.02 0.09 -0.01 -0.01 0.03 -0.01 0.02 -0.01 8 6 -0.04 0.01 0.01 0.03 0.10 -0.03 -0.01 0.06 -0.02 9 6 -0.08 0.00 -0.01 0.01 -0.04 0.02 -0.01 0.11 -0.03 10 6 0.00 -0.01 0.03 0.06 0.00 0.00 0.01 0.00 0.00 11 6 -0.03 0.00 0.01 0.04 0.06 0.00 0.01 -0.11 -0.02 12 6 -0.03 0.04 -0.04 -0.03 0.07 -0.09 -0.01 0.03 -0.04 13 6 0.00 -0.05 -0.03 -0.01 -0.10 0.03 0.01 -0.04 0.03 14 6 -0.03 0.04 -0.02 -0.01 0.08 -0.05 0.02 -0.06 0.03 15 6 0.04 0.02 -0.09 0.02 -0.03 -0.03 0.00 0.03 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-0.02 0.08 0.00 -0.01 -0.10 -0.03 91 6 0.01 0.10 -0.02 0.00 0.03 0.03 -0.01 0.02 0.00 92 6 0.02 0.05 -0.01 -0.02 0.03 0.01 0.00 -0.05 -0.09 93 6 -0.02 0.05 0.05 0.01 -0.01 -0.12 0.02 -0.02 -0.07 94 6 -0.04 0.10 0.02 0.02 0.00 0.00 0.00 0.00 -0.05 95 6 0.00 0.03 0.04 -0.02 -0.02 -0.03 0.00 -0.07 0.09 96 6 -0.01 0.05 -0.07 0.00 -0.10 -0.03 0.02 -0.08 0.00 97 6 0.02 -0.06 -0.07 0.03 0.03 0.00 0.00 -0.02 -0.01 98 6 0.02 0.03 -0.09 -0.03 -0.02 0.00 -0.02 0.07 0.11 99 6 -0.04 0.00 0.00 -0.02 -0.09 -0.04 -0.01 -0.01 -0.01 100 6 0.05 0.01 0.01 -0.02 -0.07 -0.06 0.02 0.06 0.05 101 6 -0.04 0.01 -0.05 0.01 0.00 -0.06 -0.01 0.00 -0.02 102 6 0.00 0.01 -0.03 -0.02 0.01 -0.03 0.03 -0.04 0.08 103 6 0.00 0.02 0.00 -0.01 0.02 -0.01 -0.02 0.02 0.00 104 6 -0.05 0.04 0.00 -0.01 -0.01 0.01 0.04 -0.08 0.00 105 6 0.06 -0.02 -0.03 -0.04 0.02 0.04 -0.03 0.01 0.04 106 6 -0.04 0.00 -0.01 0.02 0.00 0.04 0.03 -0.02 -0.06 107 6 0.03 0.04 -0.04 -0.03 -0.07 0.09 -0.01 -0.03 0.04 108 6 0.03 0.04 -0.02 -0.01 -0.08 0.05 0.02 0.06 -0.03 109 6 -0.02 -0.01 0.01 -0.02 0.03 -0.01 0.03 -0.03 0.03 110 1 -0.01 -0.07 0.07 -0.04 0.07 -0.07 0.07 -0.09 0.16 111 6 0.02 -0.06 0.05 0.03 -0.02 0.02 -0.04 -0.01 -0.03 112 1 0.07 -0.11 0.13 0.02 -0.06 -0.10 -0.05 0.01 -0.05 113 6 -0.03 0.00 0.00 0.00 -0.02 0.02 -0.03 0.04 -0.01 114 1 -0.02 -0.06 0.05 0.00 0.01 0.00 -0.05 0.05 0.01 115 6 0.03 -0.06 0.05 0.00 -0.04 -0.02 0.04 -0.05 -0.02 116 1 0.07 -0.13 0.10 0.01 -0.05 0.00 0.08 -0.18 -0.03 117 6 -0.05 -0.02 0.08 -0.05 0.03 0.01 -0.04 0.03 0.04 118 1 -0.09 -0.07 0.13 -0.07 0.09 0.09 -0.07 0.03 0.09 119 6 0.05 -0.05 -0.01 0.05 -0.02 -0.04 0.03 0.00 -0.03 120 1 0.06 -0.09 0.06 0.05 -0.05 0.05 0.07 -0.02 -0.11 121 6 0.00 -0.05 0.00 -0.01 -0.03 0.06 -0.03 -0.02 0.03 122 1 -0.04 -0.12 0.08 -0.06 -0.14 0.22 -0.05 -0.06 0.07 123 6 -0.01 -0.01 0.05 0.01 -0.02 -0.01 0.02 0.02 -0.01 124 1 -0.04 -0.06 0.10 -0.01 -0.16 0.03 0.05 0.12 -0.05 125 6 0.04 0.00 0.05 0.01 -0.01 0.01 -0.02 -0.02 -0.01 126 1 0.06 -0.07 0.09 -0.03 -0.17 -0.03 -0.03 0.00 -0.03 127 6 -0.05 -0.08 0.01 0.00 -0.03 -0.03 0.02 0.01 0.04 128 1 -0.08 -0.12 0.06 -0.04 -0.14 -0.15 0.05 0.10 0.11 129 6 -0.04 0.00 0.05 0.01 0.01 -0.01 -0.02 0.02 0.01 130 1 -0.06 -0.07 0.09 -0.03 0.17 0.03 -0.03 0.00 0.03 131 6 -0.05 -0.05 -0.01 0.05 0.02 0.04 0.03 0.00 0.03 132 1 -0.06 -0.09 0.06 0.05 0.05 -0.05 0.07 0.02 0.11 133 6 0.05 -0.07 0.01 0.00 0.03 0.03 0.02 -0.01 -0.04 134 1 0.08 -0.12 0.06 -0.04 0.14 0.15 0.05 -0.10 -0.11 135 6 0.05 -0.02 0.08 -0.05 -0.03 -0.01 -0.04 -0.03 -0.04 136 1 0.09 -0.06 0.13 -0.07 -0.09 -0.09 -0.07 -0.03 -0.09 137 6 -0.02 -0.06 0.05 0.03 0.02 -0.02 -0.04 0.01 0.03 138 1 -0.07 -0.11 0.12 0.02 0.06 0.10 -0.05 -0.01 0.05 139 6 -0.03 -0.06 0.05 0.00 0.04 0.02 0.04 0.05 0.02 140 1 -0.07 -0.13 0.10 0.01 0.05 0.00 0.08 0.18 0.03 141 6 0.02 -0.01 0.01 -0.02 -0.03 0.01 0.03 0.03 -0.03 142 1 0.01 -0.06 0.07 -0.04 -0.07 0.07 0.07 0.09 -0.16 143 6 0.03 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.04 0.01 144 1 0.02 -0.06 0.05 0.00 -0.01 0.00 -0.05 -0.05 -0.01 145 6 0.01 -0.01 0.05 0.01 0.02 0.01 0.02 -0.02 0.01 146 1 0.04 -0.06 0.10 -0.01 0.16 -0.03 0.05 -0.12 0.05 147 6 0.00 -0.05 0.00 -0.01 0.03 -0.06 -0.03 0.02 -0.03 148 1 0.04 -0.12 0.08 -0.06 0.14 -0.22 -0.05 0.06 -0.07 149 6 0.00 -0.03 0.04 0.02 0.00 0.00 -0.01 0.00 0.00 150 6 0.00 -0.02 0.02 0.02 0.00 0.00 -0.02 0.00 0.00 151 1 0.00 0.01 -0.01 -0.12 0.00 0.00 -0.10 0.00 0.00 152 1 0.00 -0.05 -0.02 -0.03 0.00 0.00 -0.03 0.00 0.00 97 98 99 A A A Frequencies -- 529.4360 532.9125 535.2113 Red. masses -- 5.8705 6.5958 6.1864 Frc consts -- 0.9695 1.1036 1.0441 IR Inten -- 2.0628 12.5722 8.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.06 0.00 -0.04 -0.01 -0.01 0.02 0.00 2 6 -0.01 0.03 0.01 0.00 0.00 -0.08 -0.01 -0.08 -0.02 3 6 0.00 0.07 0.05 -0.01 0.01 0.03 0.02 0.00 0.02 4 6 -0.01 -0.03 -0.01 0.01 0.07 -0.02 0.01 -0.05 -0.07 5 6 0.00 0.00 -0.07 -0.01 0.04 0.02 0.00 -0.06 0.05 6 6 0.00 0.00 -0.04 -0.04 -0.04 0.04 0.00 -0.03 -0.06 7 6 -0.01 -0.03 0.00 -0.01 0.07 -0.04 0.01 -0.05 -0.04 8 6 0.02 0.01 -0.02 -0.03 -0.03 -0.02 0.03 0.01 0.03 9 6 0.01 0.01 -0.04 -0.02 -0.09 0.05 -0.01 -0.07 -0.03 10 6 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.05 0.00 11 6 0.02 0.03 -0.01 -0.03 0.00 -0.03 0.02 0.02 0.03 12 6 -0.01 -0.01 0.02 0.01 -0.06 0.07 -0.02 0.01 -0.02 13 6 0.01 -0.08 0.03 0.01 -0.02 -0.04 0.01 0.03 -0.03 14 6 0.01 0.02 0.02 -0.01 -0.05 0.03 0.02 0.02 -0.04 15 6 0.00 -0.03 -0.04 0.01 0.07 -0.07 -0.04 0.00 0.02 16 6 -0.01 0.07 0.02 -0.01 0.02 -0.05 -0.02 -0.03 -0.02 17 6 -0.02 -0.02 0.05 -0.02 0.08 0.02 -0.02 0.06 0.06 18 6 0.00 -0.03 -0.03 0.00 0.04 -0.09 -0.03 -0.01 0.02 19 6 0.00 0.00 0.02 -0.04 -0.02 0.02 -0.03 0.02 0.03 20 6 -0.01 -0.02 0.09 0.00 0.07 0.03 -0.02 0.02 -0.03 21 6 0.00 -0.03 0.03 0.00 0.01 -0.04 0.00 0.06 0.07 22 6 0.00 -0.01 0.00 -0.04 -0.03 0.03 -0.03 0.02 0.01 23 6 -0.02 0.01 -0.02 0.03 -0.03 -0.02 -0.03 0.01 0.03 24 6 0.00 -0.03 0.01 0.00 0.04 -0.06 0.00 0.08 0.05 25 6 -0.01 0.06 0.02 0.03 0.03 -0.03 -0.02 0.04 0.02 26 6 -0.02 0.03 -0.01 0.03 0.00 -0.03 -0.02 0.02 0.03 27 6 0.01 0.03 0.07 0.02 0.02 0.02 -0.02 0.03 0.02 28 6 0.01 -0.03 -0.01 0.00 0.00 -0.03 0.02 0.03 0.06 29 6 0.01 0.00 0.05 -0.02 0.02 0.04 0.01 0.03 0.05 30 6 -0.01 -0.03 -0.06 0.02 0.01 -0.05 0.01 -0.01 0.02 31 6 -0.02 -0.02 -0.05 0.02 -0.02 0.01 0.00 0.04 -0.01 32 6 -0.02 0.07 -0.10 0.03 -0.07 -0.02 0.00 -0.01 0.03 33 6 -0.02 -0.06 -0.04 0.02 0.00 -0.05 0.02 -0.01 0.02 34 6 -0.07 0.02 0.01 0.01 -0.03 0.01 -0.01 0.01 -0.01 35 6 -0.03 0.00 -0.08 0.03 -0.01 -0.04 -0.03 0.04 0.04 36 6 0.00 0.03 -0.04 0.00 -0.07 -0.01 0.00 -0.05 -0.08 37 6 -0.05 0.03 0.02 0.00 0.00 0.02 -0.01 0.01 0.00 38 6 0.00 0.00 0.02 0.04 -0.02 0.02 0.03 0.02 0.03 39 6 0.00 0.02 -0.06 0.00 -0.06 -0.01 0.00 0.00 0.02 40 6 0.00 0.00 -0.04 0.04 -0.04 0.04 0.00 -0.03 -0.06 41 6 0.00 -0.01 0.00 0.04 -0.03 0.03 0.03 0.02 0.01 42 6 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.01 -0.03 -0.06 43 6 -0.01 0.01 -0.04 0.02 -0.09 0.05 0.01 -0.07 -0.03 44 6 0.01 0.05 -0.02 0.02 -0.06 0.02 -0.01 0.06 0.01 45 6 0.01 -0.01 -0.01 -0.02 -0.04 -0.01 0.01 -0.01 -0.05 46 6 -0.01 0.07 0.00 -0.01 -0.06 0.00 0.02 0.06 0.01 47 6 0.01 -0.04 -0.02 0.00 0.02 -0.03 0.00 0.01 -0.03 48 6 0.02 -0.02 0.00 0.01 0.03 0.03 0.00 -0.01 -0.06 49 6 0.01 -0.03 0.05 0.01 0.01 0.08 0.02 -0.02 -0.04 50 6 0.01 -0.03 0.00 0.00 0.01 -0.04 0.01 0.01 -0.03 51 6 0.01 -0.01 0.01 0.04 -0.01 0.03 -0.01 0.00 -0.01 52 6 0.01 -0.04 0.02 0.03 -0.01 0.05 0.00 -0.04 0.02 53 6 0.01 0.03 -0.01 0.04 -0.04 0.03 -0.02 0.00 -0.02 54 6 0.07 0.02 0.01 -0.01 -0.03 0.01 0.01 0.01 -0.01 55 6 0.02 -0.02 0.05 0.02 0.08 0.02 0.02 0.06 0.06 56 6 0.05 0.03 0.02 0.00 0.00 0.02 0.01 0.01 0.00 57 6 0.01 -0.03 -0.01 -0.01 0.07 -0.02 -0.01 -0.05 -0.07 58 6 0.01 -0.02 0.09 0.00 0.07 0.03 0.02 0.02 -0.03 59 6 0.01 -0.03 0.03 0.02 0.04 0.02 0.00 -0.04 0.04 60 6 0.01 -0.03 0.00 0.01 0.07 -0.04 -0.01 -0.05 -0.04 61 6 -0.01 0.00 -0.01 0.00 0.06 0.00 0.00 0.06 -0.04 62 6 0.01 0.02 0.02 0.02 -0.01 0.08 0.00 -0.02 0.08 63 6 -0.01 -0.03 0.03 -0.02 0.04 0.02 0.00 -0.04 0.04 64 6 -0.01 0.01 0.00 -0.02 -0.04 0.10 0.00 0.00 0.03 65 6 0.01 -0.03 -0.01 -0.01 0.02 0.00 -0.01 -0.03 -0.06 66 6 0.01 0.00 -0.01 0.00 0.06 0.00 0.00 0.06 -0.04 67 6 0.01 0.06 0.02 -0.03 0.03 -0.03 0.02 0.04 0.02 68 6 0.00 -0.03 -0.01 -0.02 0.01 -0.01 0.00 -0.06 -0.06 69 6 0.02 0.02 0.03 0.01 0.02 0.00 0.02 -0.01 0.02 70 6 0.02 0.04 0.04 -0.01 0.01 -0.04 0.01 0.07 0.06 71 6 0.00 0.01 -0.05 0.00 0.02 -0.06 0.00 0.00 0.03 72 6 0.02 0.00 0.02 0.01 0.02 0.04 0.02 -0.01 0.01 73 6 -0.01 -0.01 0.01 -0.04 -0.01 0.03 0.01 0.00 -0.01 74 6 0.00 0.01 -0.02 0.00 0.02 -0.08 0.00 0.02 -0.01 75 6 0.02 0.07 -0.10 -0.03 -0.07 -0.02 0.00 -0.01 0.03 76 6 -0.01 0.03 -0.01 -0.04 -0.04 0.03 0.02 0.00 -0.02 77 6 0.00 -0.03 -0.04 -0.01 0.07 -0.07 0.04 0.00 0.02 78 6 0.03 0.00 -0.08 -0.03 -0.01 -0.04 0.03 0.04 0.04 79 6 0.01 0.03 0.01 0.00 0.00 -0.08 0.01 -0.08 -0.02 80 6 0.00 -0.03 -0.03 0.00 0.04 -0.09 0.03 -0.01 0.02 81 6 0.00 0.00 -0.07 0.01 0.04 0.02 0.00 -0.06 0.05 82 6 -0.02 0.02 0.03 -0.01 0.02 0.00 -0.02 -0.01 0.02 83 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.08 -0.03 84 6 -0.01 -0.03 0.05 -0.01 0.01 0.08 -0.02 -0.02 -0.04 85 6 -0.02 0.00 0.02 -0.01 0.02 0.04 -0.02 -0.01 0.01 86 6 0.01 -0.03 -0.06 -0.02 0.01 -0.05 -0.01 -0.01 0.02 87 6 -0.01 -0.04 0.02 -0.03 -0.01 0.05 0.00 -0.04 0.02 88 6 -0.01 -0.08 0.03 -0.01 -0.02 -0.04 -0.01 0.03 -0.03 89 6 0.02 -0.06 -0.04 -0.02 0.00 -0.05 -0.02 -0.01 0.02 90 6 0.01 0.07 0.02 0.01 0.02 -0.05 0.02 -0.03 -0.02 91 6 -0.01 -0.04 -0.02 0.00 0.02 -0.03 0.00 0.01 -0.03 92 6 -0.02 0.04 0.04 0.01 0.01 -0.04 -0.01 0.07 0.06 93 6 -0.01 -0.03 -0.01 0.00 0.00 -0.03 -0.02 0.03 0.06 94 6 -0.01 -0.03 0.00 0.00 0.01 -0.04 -0.01 0.01 -0.03 95 6 0.02 -0.02 -0.05 -0.02 -0.02 0.01 0.00 0.04 -0.01 96 6 -0.01 -0.01 -0.01 0.02 -0.04 -0.01 -0.01 -0.01 -0.05 97 6 0.00 -0.03 -0.01 0.02 0.01 -0.01 0.00 -0.06 -0.06 98 6 -0.02 -0.02 0.00 -0.01 0.03 0.03 0.00 -0.01 -0.06 99 6 0.00 0.09 0.06 0.00 -0.04 -0.01 0.01 0.02 0.00 100 6 0.00 0.07 0.05 0.01 0.01 0.03 -0.02 0.00 0.02 101 6 -0.01 0.02 0.02 -0.02 -0.01 0.08 0.00 -0.02 0.08 102 6 0.01 0.01 0.00 0.02 -0.04 0.10 0.00 0.00 0.03 103 6 -0.01 0.05 -0.02 -0.02 -0.06 0.02 0.01 0.06 0.01 104 6 0.01 0.07 0.00 0.01 -0.06 0.00 -0.02 0.06 0.01 105 6 -0.01 0.03 0.07 -0.02 0.02 0.02 0.02 0.03 0.02 106 6 -0.01 0.00 0.05 0.02 0.02 0.04 -0.01 0.03 0.05 107 6 0.01 -0.01 0.02 -0.01 -0.06 0.07 0.02 0.01 -0.02 108 6 -0.01 0.02 0.02 0.01 -0.05 0.03 -0.02 0.02 -0.04 109 6 -0.02 0.02 -0.03 -0.02 0.02 -0.05 -0.03 0.13 -0.05 110 1 -0.03 0.01 -0.04 -0.06 0.06 -0.17 -0.03 0.20 -0.11 111 6 0.02 0.03 0.06 0.00 -0.08 -0.08 -0.01 -0.02 -0.08 112 1 0.03 0.04 0.10 -0.02 -0.13 -0.25 -0.04 -0.02 -0.21 113 6 0.02 -0.04 0.02 0.02 -0.03 -0.02 0.01 -0.07 0.12 114 1 0.04 -0.10 0.04 0.02 0.02 -0.06 0.03 -0.19 0.20 115 6 -0.02 0.00 -0.02 -0.02 0.06 0.03 0.02 -0.04 0.01 116 1 0.00 -0.09 -0.05 -0.05 0.15 0.03 0.04 -0.10 0.01 117 6 -0.01 0.00 -0.01 0.04 -0.05 -0.05 -0.01 -0.02 0.02 118 1 0.02 -0.05 -0.09 0.06 -0.07 -0.09 -0.02 -0.06 0.02 119 6 0.02 0.02 -0.03 -0.02 0.01 0.02 0.01 0.00 -0.06 120 1 0.03 0.01 -0.10 -0.02 0.02 -0.03 0.04 -0.03 -0.15 121 6 -0.01 0.00 0.02 0.01 0.02 -0.04 -0.04 -0.03 0.06 122 1 -0.01 0.00 0.00 0.05 0.09 -0.12 -0.05 -0.06 0.09 123 6 0.03 0.11 0.02 0.00 0.06 0.03 0.02 -0.05 -0.02 124 1 0.04 0.15 0.01 0.01 0.14 0.01 0.01 -0.12 -0.01 125 6 -0.02 -0.13 0.04 -0.01 -0.03 0.03 0.01 0.04 -0.03 126 1 -0.05 -0.31 0.01 0.00 -0.02 0.05 0.00 0.06 -0.05 127 6 -0.02 -0.03 -0.09 0.02 -0.01 0.10 0.03 0.03 0.05 128 1 -0.04 -0.10 -0.18 0.00 -0.03 0.10 0.04 0.04 0.05 129 6 0.02 -0.13 0.04 0.01 -0.03 0.03 -0.01 0.04 -0.03 130 1 0.05 -0.31 0.01 0.00 -0.02 0.05 0.00 0.06 -0.05 131 6 -0.02 0.02 -0.03 0.02 0.01 0.02 -0.01 0.00 -0.06 132 1 -0.03 0.01 -0.10 0.02 0.02 -0.03 -0.04 -0.03 -0.15 133 6 0.02 -0.03 -0.09 -0.02 -0.01 0.10 -0.03 0.03 0.05 134 1 0.04 -0.10 -0.18 0.00 -0.03 0.10 -0.04 0.04 0.05 135 6 0.01 0.00 -0.01 -0.04 -0.05 -0.05 0.01 -0.02 0.02 136 1 -0.02 -0.05 -0.09 -0.06 -0.07 -0.09 0.02 -0.06 0.02 137 6 -0.02 0.03 0.06 0.00 -0.08 -0.08 0.01 -0.02 -0.08 138 1 -0.03 0.04 0.10 0.02 -0.13 -0.25 0.04 -0.02 -0.21 139 6 0.02 0.00 -0.02 0.02 0.06 0.03 -0.02 -0.04 0.01 140 1 0.00 -0.09 -0.05 0.05 0.15 0.03 -0.04 -0.10 0.01 141 6 0.02 0.02 -0.03 0.02 0.02 -0.05 0.03 0.13 -0.05 142 1 0.03 0.01 -0.04 0.06 0.06 -0.17 0.03 0.20 -0.11 143 6 -0.02 -0.04 0.02 -0.02 -0.03 -0.02 -0.01 -0.07 0.12 144 1 -0.04 -0.10 0.04 -0.02 0.02 -0.06 -0.03 -0.19 0.20 145 6 -0.03 0.11 0.02 0.00 0.06 0.03 -0.02 -0.05 -0.02 146 1 -0.04 0.15 0.01 -0.01 0.14 0.01 -0.01 -0.12 -0.01 147 6 0.01 0.00 0.02 -0.01 0.02 -0.04 0.04 -0.03 0.06 148 1 0.01 0.00 0.00 -0.05 0.09 -0.12 0.05 -0.06 0.09 149 6 0.00 -0.07 0.08 0.00 0.07 0.04 0.00 0.02 -0.06 150 6 0.00 0.04 0.08 0.00 0.01 0.07 0.00 -0.05 -0.06 151 1 0.00 -0.11 0.21 0.00 -0.03 0.16 0.00 0.01 -0.10 152 1 0.00 0.01 0.21 0.00 0.05 0.13 0.00 -0.03 -0.10 100 101 102 A A A Frequencies -- 536.8588 538.6141 539.4117 Red. masses -- 6.1297 8.7889 6.4089 Frc consts -- 1.0409 1.5022 1.0987 IR Inten -- 1.1791 0.1581 4.1556 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.01 0.04 0.00 0.02 -0.01 -0.02 2 6 0.00 -0.02 -0.03 -0.02 0.01 0.01 -0.01 0.03 0.00 3 6 -0.02 -0.03 0.01 -0.04 0.01 0.00 -0.02 0.02 0.02 4 6 0.03 0.03 0.00 0.05 -0.02 0.06 0.01 0.03 0.03 5 6 0.02 0.01 -0.01 0.00 -0.03 0.03 0.02 0.02 0.00 6 6 0.01 0.04 -0.09 0.08 -0.09 -0.02 0.01 0.02 0.00 7 6 0.02 0.04 -0.01 0.08 -0.05 0.01 0.00 0.03 0.01 8 6 0.02 0.02 -0.04 0.01 -0.03 -0.07 0.01 0.00 -0.04 9 6 0.02 -0.04 -0.01 0.02 -0.07 -0.07 0.04 0.00 0.02 10 6 0.00 0.08 -0.07 -0.02 0.00 0.00 0.00 -0.05 -0.08 11 6 0.02 0.02 -0.03 -0.03 0.01 -0.08 0.01 0.00 -0.05 12 6 0.02 -0.02 -0.01 0.05 0.01 0.04 0.01 0.07 -0.05 13 6 -0.01 0.02 -0.02 -0.01 -0.05 0.02 -0.01 -0.01 -0.07 14 6 -0.01 0.02 -0.02 0.00 0.01 0.02 -0.02 0.06 -0.05 15 6 0.00 0.02 -0.01 0.04 0.01 -0.04 -0.02 0.05 -0.02 16 6 0.00 0.01 -0.01 0.02 0.03 0.01 0.00 -0.08 -0.07 17 6 0.00 0.02 0.01 0.02 0.07 0.03 -0.03 -0.01 -0.03 18 6 0.00 0.01 -0.02 0.00 0.06 0.02 -0.02 0.03 -0.03 19 6 0.01 -0.02 0.00 0.04 -0.03 0.00 0.01 -0.01 -0.01 20 6 0.03 0.02 0.00 0.05 0.03 0.06 0.01 0.01 0.00 21 6 0.00 -0.07 0.06 0.10 0.00 0.00 0.00 -0.06 -0.01 22 6 0.01 -0.02 0.00 0.08 -0.05 0.00 0.02 -0.02 0.00 23 6 -0.02 0.02 -0.04 0.01 0.03 0.07 -0.01 0.00 -0.04 24 6 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 -0.04 -0.04 25 6 0.02 -0.07 0.04 -0.03 -0.04 0.09 0.01 0.07 0.02 26 6 -0.02 0.02 -0.03 -0.03 -0.01 0.08 -0.01 0.00 -0.05 27 6 0.01 0.00 -0.06 0.05 0.00 0.01 0.02 0.02 0.04 28 6 0.00 -0.06 -0.02 -0.01 0.02 0.04 -0.01 0.00 0.08 29 6 -0.02 -0.02 -0.07 0.04 -0.01 0.04 0.00 0.03 0.00 30 6 -0.01 -0.01 -0.02 -0.02 -0.05 -0.03 0.02 -0.07 0.00 31 6 0.00 -0.08 0.05 0.00 -0.01 0.00 0.00 0.02 -0.04 32 6 -0.02 -0.02 0.00 -0.04 -0.04 -0.13 -0.01 0.01 0.02 33 6 -0.02 -0.01 -0.02 -0.05 -0.07 -0.05 0.02 -0.07 -0.01 34 6 0.00 -0.02 0.01 0.02 0.06 -0.11 -0.01 -0.04 0.02 35 6 0.00 0.00 0.00 0.02 -0.01 -0.14 -0.01 0.10 0.03 36 6 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.05 37 6 0.01 -0.01 0.01 -0.01 0.07 -0.06 -0.01 -0.03 0.01 38 6 -0.01 -0.02 0.00 0.04 0.03 0.00 -0.01 -0.01 -0.01 39 6 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 40 6 -0.01 0.04 -0.09 0.08 0.09 0.02 -0.01 0.02 0.00 41 6 -0.01 -0.02 0.00 0.08 0.05 0.00 -0.02 -0.02 0.00 42 6 0.02 -0.05 0.07 -0.01 0.00 0.07 -0.03 -0.01 0.06 43 6 -0.02 -0.04 -0.01 0.02 0.07 0.07 -0.04 0.00 0.02 44 6 0.02 0.07 -0.01 -0.06 -0.02 0.03 0.02 0.04 0.00 45 6 0.00 0.07 0.03 0.01 -0.01 -0.01 0.00 -0.07 0.05 46 6 -0.01 0.04 -0.02 0.04 -0.01 0.03 -0.02 -0.02 0.02 47 6 0.02 -0.03 0.05 -0.05 0.05 -0.01 -0.03 -0.08 -0.02 48 6 0.00 -0.05 -0.05 0.01 0.02 0.02 -0.01 -0.04 0.07 49 6 -0.02 0.02 0.01 -0.05 0.00 0.04 -0.03 -0.06 -0.06 50 6 0.01 -0.03 0.07 -0.05 0.03 0.01 -0.03 -0.07 0.01 51 6 0.00 0.01 0.01 -0.01 -0.08 0.03 -0.03 0.02 0.00 52 6 0.00 0.05 -0.08 -0.03 -0.05 0.05 0.00 -0.07 -0.01 53 6 0.00 0.00 0.02 -0.02 -0.03 -0.05 -0.02 0.02 0.01 54 6 0.00 -0.02 0.01 0.02 -0.06 0.11 0.01 -0.04 0.02 55 6 0.00 0.02 0.01 0.02 -0.07 -0.03 0.03 -0.01 -0.03 56 6 -0.01 -0.01 0.01 -0.01 -0.07 0.06 0.01 -0.03 0.01 57 6 -0.03 0.03 0.00 0.05 0.02 -0.06 -0.01 0.03 0.03 58 6 -0.03 0.02 0.00 0.05 -0.03 -0.06 -0.01 0.01 0.00 59 6 0.00 0.01 0.10 0.02 0.00 0.01 0.01 0.04 0.00 60 6 -0.02 0.04 -0.01 0.08 0.05 -0.01 0.00 0.03 0.01 61 6 0.00 0.07 0.05 -0.03 -0.01 0.03 -0.02 0.03 0.03 62 6 0.01 0.01 -0.02 -0.05 -0.01 0.01 0.03 -0.02 -0.01 63 6 0.00 0.01 0.10 0.02 0.00 -0.01 -0.01 0.04 0.00 64 6 -0.02 0.01 0.03 -0.03 -0.03 0.00 -0.04 -0.01 -0.02 65 6 -0.02 -0.05 0.07 -0.01 0.00 -0.07 0.03 -0.01 0.06 66 6 0.00 0.07 0.05 -0.03 0.01 -0.03 0.02 0.03 0.03 67 6 -0.02 -0.07 0.04 -0.03 0.05 -0.09 -0.01 0.07 0.02 68 6 -0.03 -0.03 0.06 0.01 0.02 -0.06 0.01 0.01 0.06 69 6 -0.03 0.01 -0.02 -0.06 0.06 0.01 0.00 0.05 0.01 70 6 0.00 -0.02 0.08 -0.06 0.08 -0.05 -0.01 -0.01 -0.02 71 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.07 0.07 72 6 -0.03 0.02 -0.02 -0.05 0.04 0.04 0.01 0.03 0.01 73 6 0.00 0.01 0.01 -0.01 0.08 -0.03 0.03 0.02 0.00 74 6 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.08 0.00 75 6 0.02 -0.02 0.00 -0.04 0.04 0.13 0.01 0.01 0.02 76 6 0.00 0.00 0.02 -0.02 0.03 0.05 0.02 0.02 0.01 77 6 0.00 0.02 -0.01 0.04 -0.01 0.04 0.01 0.05 -0.02 78 6 0.00 0.00 0.00 0.02 0.01 0.14 0.01 0.10 0.03 79 6 0.00 -0.02 -0.03 -0.02 -0.01 -0.01 0.01 0.03 0.00 80 6 0.00 0.01 -0.02 0.00 -0.06 -0.02 0.02 0.03 -0.03 81 6 -0.02 0.01 -0.01 0.00 0.03 -0.03 -0.02 0.02 0.00 82 6 0.03 0.01 -0.02 -0.06 -0.06 -0.01 0.00 0.05 0.01 83 6 0.00 0.03 -0.09 -0.07 0.00 0.00 0.00 0.04 -0.02 84 6 0.02 0.02 0.01 -0.05 0.00 -0.04 0.03 -0.06 -0.06 85 6 0.03 0.02 -0.02 -0.05 -0.04 -0.04 -0.01 0.03 0.01 86 6 0.01 -0.01 -0.02 -0.02 0.05 0.03 -0.02 -0.07 0.00 87 6 0.00 0.05 -0.08 -0.03 0.05 -0.05 0.00 -0.07 -0.01 88 6 0.01 0.02 -0.02 -0.01 0.05 -0.02 0.01 -0.01 -0.07 89 6 0.02 -0.01 -0.02 -0.05 0.07 0.05 -0.02 -0.07 -0.01 90 6 0.00 0.01 -0.01 0.02 -0.03 -0.01 0.00 -0.08 -0.07 91 6 -0.02 -0.03 0.05 -0.05 -0.05 0.01 0.03 -0.08 -0.02 92 6 0.00 -0.02 0.08 -0.06 -0.07 0.05 0.01 -0.01 -0.02 93 6 0.00 -0.06 -0.02 -0.01 -0.02 -0.04 0.01 0.00 0.08 94 6 -0.01 -0.03 0.07 -0.05 -0.03 -0.01 0.03 -0.07 0.01 95 6 0.00 -0.08 0.05 0.00 0.01 0.00 0.00 0.02 -0.04 96 6 0.00 0.07 0.03 0.01 0.01 0.01 0.00 -0.07 0.05 97 6 0.03 -0.03 0.06 0.01 -0.02 0.06 -0.01 0.01 0.06 98 6 0.00 -0.05 -0.05 0.01 -0.02 -0.02 0.01 -0.04 0.07 99 6 -0.02 -0.01 0.02 0.01 -0.04 0.00 -0.02 -0.01 -0.02 100 6 0.02 -0.03 0.01 -0.04 -0.01 0.00 0.02 0.02 0.02 101 6 -0.01 0.01 -0.02 -0.05 0.01 -0.01 -0.03 -0.02 -0.01 102 6 0.02 0.01 0.03 -0.03 0.03 0.00 0.04 -0.01 -0.02 103 6 -0.02 0.07 -0.01 -0.06 0.02 -0.03 -0.02 0.04 0.00 104 6 0.01 0.04 -0.02 0.04 0.01 -0.03 0.02 -0.02 0.02 105 6 -0.01 0.00 -0.06 0.05 0.00 -0.01 -0.02 0.02 0.04 106 6 0.02 -0.02 -0.07 0.04 0.01 -0.04 0.00 0.03 0.00 107 6 -0.02 -0.02 -0.01 0.05 -0.01 -0.04 -0.01 0.07 -0.05 108 6 0.01 0.02 -0.02 0.00 -0.01 -0.02 0.02 0.06 -0.05 109 6 -0.03 0.03 -0.06 -0.07 -0.03 0.01 -0.04 -0.05 -0.02 110 1 -0.05 0.04 -0.11 -0.04 0.00 0.04 -0.05 -0.11 0.01 111 6 -0.01 -0.04 -0.02 -0.07 0.02 0.02 0.04 -0.03 0.02 112 1 0.01 -0.08 -0.02 -0.06 0.04 0.07 0.05 -0.07 -0.01 113 6 0.03 -0.07 0.03 -0.11 0.00 -0.02 0.00 -0.01 -0.05 114 1 0.06 -0.17 0.05 -0.12 0.02 -0.04 0.03 -0.06 -0.08 115 6 0.02 -0.09 -0.12 0.08 0.03 0.02 -0.01 0.04 -0.02 116 1 0.03 -0.18 -0.18 0.06 0.09 0.03 -0.03 0.07 -0.04 117 6 -0.01 0.14 0.03 0.09 -0.01 0.00 0.03 -0.01 -0.05 118 1 -0.02 0.26 0.11 0.08 0.00 0.03 0.05 -0.02 -0.10 119 6 -0.03 0.00 0.08 0.09 0.01 0.00 0.02 0.07 -0.10 120 1 -0.06 0.02 0.17 0.09 0.04 -0.04 0.02 0.10 -0.15 121 6 0.02 0.03 -0.05 0.09 0.00 0.03 0.00 0.02 0.13 122 1 0.04 0.07 -0.07 0.09 -0.02 0.01 -0.03 -0.04 0.30 123 6 0.00 0.00 0.02 -0.01 0.01 -0.02 -0.02 -0.08 0.03 124 1 -0.02 -0.02 0.06 -0.01 -0.03 -0.02 -0.05 -0.17 0.09 125 6 0.03 0.01 0.03 0.01 -0.02 -0.02 0.03 0.06 0.02 126 1 0.03 -0.01 0.03 0.00 -0.08 -0.02 0.05 0.09 0.06 127 6 -0.03 -0.02 0.04 -0.08 0.02 -0.01 0.00 -0.03 0.01 128 1 -0.02 -0.01 0.08 -0.07 0.05 0.02 -0.03 -0.09 0.00 129 6 -0.03 0.01 0.03 0.01 0.02 0.02 -0.03 0.06 0.02 130 1 -0.03 -0.01 0.03 0.00 0.08 0.02 -0.05 0.09 0.06 131 6 0.03 0.00 0.08 0.09 -0.01 0.00 -0.02 0.07 -0.10 132 1 0.06 0.02 0.17 0.09 -0.04 0.03 -0.02 0.10 -0.15 133 6 0.03 -0.02 0.04 -0.08 -0.02 0.01 0.00 -0.03 0.01 134 1 0.02 -0.01 0.08 -0.07 -0.05 -0.02 0.03 -0.09 0.00 135 6 0.01 0.14 0.03 0.09 0.01 0.00 -0.03 -0.01 -0.05 136 1 0.02 0.26 0.11 0.08 0.00 -0.03 -0.05 -0.02 -0.10 137 6 0.01 -0.04 -0.02 -0.07 -0.02 -0.02 -0.04 -0.03 0.02 138 1 -0.01 -0.08 -0.02 -0.06 -0.04 -0.07 -0.05 -0.07 -0.01 139 6 -0.02 -0.09 -0.12 0.08 -0.03 -0.02 0.01 0.04 -0.02 140 1 -0.03 -0.18 -0.18 0.06 -0.09 -0.03 0.03 0.07 -0.04 141 6 0.03 0.03 -0.06 -0.07 0.03 -0.01 0.04 -0.05 -0.02 142 1 0.05 0.04 -0.11 -0.04 0.00 -0.04 0.05 -0.11 0.01 143 6 -0.03 -0.07 0.03 -0.11 0.00 0.02 0.00 -0.01 -0.05 144 1 -0.06 -0.17 0.05 -0.12 -0.02 0.04 -0.03 -0.06 -0.08 145 6 0.00 0.00 0.02 -0.01 -0.01 0.02 0.02 -0.08 0.03 146 1 0.02 -0.02 0.06 -0.01 0.03 0.02 0.05 -0.17 0.09 147 6 -0.02 0.03 -0.05 0.09 0.00 -0.03 0.00 0.02 0.13 148 1 -0.04 0.07 -0.07 0.09 0.02 -0.01 0.03 -0.04 0.30 149 6 0.00 0.03 0.03 -0.03 0.00 0.00 0.00 0.01 0.01 150 6 0.00 0.00 0.04 0.07 0.00 0.00 0.00 -0.08 0.04 151 1 0.00 -0.01 0.09 0.32 0.00 0.00 0.00 -0.08 0.12 152 1 0.00 0.03 0.08 0.16 0.00 0.00 0.00 -0.03 0.10 103 104 105 A A A Frequencies -- 545.6333 548.1736 549.0231 Red. masses -- 6.1372 8.8893 6.8481 Frc consts -- 1.0765 1.5738 1.2162 IR Inten -- 0.0028 0.0286 0.3815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 -0.04 0.03 -0.04 -0.03 -0.03 0.04 2 6 -0.02 0.05 0.01 0.01 0.01 0.03 0.02 -0.01 -0.02 3 6 -0.02 0.05 -0.02 0.00 0.00 -0.02 -0.03 0.00 0.08 4 6 -0.01 -0.02 0.06 -0.04 -0.06 0.01 0.02 -0.04 -0.07 5 6 0.01 0.02 -0.04 -0.03 -0.02 0.01 0.02 -0.01 -0.04 6 6 -0.01 0.00 0.00 -0.01 -0.04 -0.07 -0.02 -0.03 -0.06 7 6 -0.01 -0.03 0.06 0.01 -0.03 -0.08 -0.01 -0.06 0.01 8 6 -0.04 0.02 -0.01 -0.03 0.01 0.01 -0.03 0.07 -0.06 9 6 -0.03 0.03 0.00 -0.05 0.00 -0.06 -0.04 -0.02 -0.05 10 6 0.01 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 11 6 0.00 -0.06 0.00 -0.06 0.05 0.03 0.01 0.05 -0.03 12 6 0.00 0.01 0.06 -0.03 0.04 -0.02 0.04 -0.05 -0.01 13 6 0.03 -0.05 0.05 -0.01 0.00 -0.03 -0.01 0.03 -0.01 14 6 0.01 0.03 0.06 -0.07 0.04 -0.01 -0.01 -0.03 0.00 15 6 0.01 -0.08 -0.01 0.05 0.04 0.06 0.01 0.05 0.00 16 6 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.02 0.05 0.02 17 6 -0.01 -0.05 0.01 0.02 -0.08 0.06 0.04 -0.02 0.03 18 6 0.00 -0.04 0.00 0.04 0.02 0.09 0.04 -0.03 -0.04 19 6 0.01 -0.01 -0.07 -0.02 -0.09 -0.03 0.04 -0.02 0.08 20 6 0.00 -0.04 0.02 -0.03 -0.11 0.03 0.03 -0.04 0.03 21 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 22 6 0.00 0.02 -0.08 0.00 -0.09 -0.02 -0.03 -0.01 -0.04 23 6 -0.04 -0.02 0.01 -0.03 -0.01 -0.01 -0.03 -0.07 0.06 24 6 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 25 6 0.00 0.02 -0.02 -0.07 -0.02 -0.07 -0.01 -0.01 -0.01 26 6 0.00 0.06 0.00 -0.06 -0.05 -0.03 0.01 -0.05 0.03 27 6 0.01 -0.07 0.00 0.05 0.05 0.02 0.00 0.00 -0.04 28 6 -0.03 -0.02 -0.04 0.00 0.01 0.05 -0.02 -0.03 -0.01 29 6 -0.01 -0.05 0.03 -0.01 0.05 0.00 -0.03 -0.03 -0.03 30 6 -0.01 0.04 -0.09 0.05 -0.05 -0.02 0.04 0.00 -0.05 31 6 -0.02 0.01 -0.03 0.00 0.03 -0.03 0.04 -0.05 0.01 32 6 0.03 0.04 -0.02 0.04 0.05 -0.02 0.00 0.01 -0.04 33 6 0.03 0.00 -0.02 0.04 -0.01 -0.02 0.00 0.06 -0.06 34 6 0.00 0.06 0.03 0.06 0.00 0.04 0.00 -0.02 0.02 35 6 0.02 -0.02 0.00 0.06 0.06 0.03 0.01 0.02 -0.01 36 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 37 6 -0.02 0.01 0.02 0.01 -0.06 0.02 0.04 0.03 0.07 38 6 0.01 0.01 0.07 -0.02 0.09 0.03 0.04 0.02 -0.08 39 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 40 6 -0.01 0.00 0.00 -0.01 0.04 0.07 -0.02 0.03 0.06 41 6 0.00 -0.02 0.08 0.00 0.09 0.02 -0.03 0.01 0.04 42 6 -0.03 -0.02 -0.01 -0.05 -0.07 0.04 -0.04 0.07 0.00 43 6 -0.03 -0.03 0.00 -0.05 0.00 0.06 -0.04 0.02 0.05 44 6 -0.01 -0.03 -0.05 0.04 -0.01 0.03 0.02 0.05 -0.04 45 6 0.01 0.04 0.02 -0.03 0.00 0.01 0.03 0.06 -0.02 46 6 -0.01 -0.04 -0.04 0.03 0.02 0.05 0.05 0.03 -0.04 47 6 0.03 0.02 0.05 -0.01 -0.08 0.00 -0.02 0.03 0.08 48 6 0.03 0.02 0.04 0.01 -0.02 0.01 -0.01 0.01 -0.02 49 6 -0.01 -0.02 -0.01 0.01 -0.12 -0.04 -0.02 -0.04 0.01 50 6 -0.01 -0.01 -0.05 -0.02 -0.08 0.00 -0.03 -0.01 0.08 51 6 -0.01 -0.03 0.07 0.02 -0.01 -0.07 0.03 -0.05 -0.01 52 6 -0.01 -0.01 -0.01 0.04 -0.10 -0.05 0.03 -0.03 -0.04 53 6 0.04 0.03 0.01 0.03 0.04 -0.07 0.00 -0.06 -0.01 54 6 0.00 -0.06 -0.03 0.06 0.00 -0.04 0.00 0.02 -0.02 55 6 -0.01 0.05 -0.01 0.02 0.08 -0.06 0.04 0.02 -0.03 56 6 -0.02 -0.01 -0.02 0.01 0.06 -0.02 0.04 -0.03 -0.07 57 6 -0.01 0.02 -0.06 -0.04 0.06 -0.01 0.02 0.04 0.07 58 6 0.00 0.04 -0.02 -0.03 0.11 -0.03 0.03 0.04 -0.03 59 6 0.01 0.01 0.03 0.02 -0.01 0.04 -0.02 0.03 -0.06 60 6 -0.01 0.03 -0.06 0.01 0.03 0.08 -0.01 0.06 -0.01 61 6 -0.03 0.04 0.01 0.00 -0.06 0.02 -0.01 -0.01 -0.01 62 6 0.03 0.03 -0.04 -0.02 -0.03 0.00 -0.02 0.06 0.05 63 6 0.01 -0.01 -0.03 0.02 0.01 -0.04 -0.02 -0.03 0.06 64 6 0.04 0.02 -0.04 0.04 -0.02 0.01 0.00 0.07 0.01 65 6 -0.03 0.02 0.01 -0.05 0.07 -0.04 -0.04 -0.07 0.00 66 6 -0.03 -0.04 -0.01 0.00 0.06 -0.02 -0.01 0.01 0.01 67 6 0.00 -0.02 0.02 -0.07 0.02 0.07 -0.01 0.01 0.01 68 6 0.00 0.08 0.03 -0.07 0.02 0.01 0.00 -0.01 0.00 69 6 0.03 -0.05 -0.01 -0.02 -0.02 0.10 -0.03 -0.05 -0.02 70 6 0.03 -0.03 0.02 -0.03 -0.02 0.08 -0.03 0.01 0.04 71 6 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 72 6 -0.02 -0.03 0.04 0.01 -0.07 0.03 -0.03 -0.04 -0.03 73 6 -0.01 0.03 -0.07 0.02 0.01 0.07 0.03 0.05 0.01 74 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 75 6 0.03 -0.04 0.02 0.04 -0.05 0.02 0.00 -0.01 0.04 76 6 0.04 -0.03 -0.01 0.03 -0.04 0.07 0.00 0.06 0.01 77 6 0.01 0.08 0.01 0.05 -0.04 -0.06 0.01 -0.05 0.00 78 6 0.02 0.02 0.00 0.06 -0.06 -0.03 0.01 -0.02 0.01 79 6 -0.02 -0.05 -0.01 0.01 -0.01 -0.03 0.02 0.01 0.02 80 6 0.00 0.04 0.00 0.04 -0.02 -0.09 0.04 0.03 0.04 81 6 0.01 -0.02 0.04 -0.03 0.02 -0.01 0.02 0.01 0.04 82 6 0.03 0.05 0.01 -0.02 0.02 -0.10 -0.03 0.05 0.02 83 6 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 84 6 -0.01 0.02 0.01 0.01 0.12 0.04 -0.02 0.04 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0.08 -0.03 -0.05 0.07 0.04 0.07 140 1 -0.05 -0.14 -0.11 0.06 -0.04 -0.01 0.09 0.06 0.05 141 6 0.08 0.08 -0.02 0.07 0.00 0.02 0.04 -0.05 0.02 142 1 0.09 0.14 -0.10 0.06 -0.06 0.08 0.02 0.02 0.01 143 6 0.01 -0.04 0.08 0.05 -0.01 0.02 0.07 0.03 -0.05 144 1 -0.02 -0.09 0.06 0.04 -0.09 0.07 0.08 0.14 -0.14 145 6 -0.02 -0.08 -0.02 -0.13 0.04 0.02 -0.01 -0.05 -0.02 146 1 0.01 -0.06 0.03 -0.13 0.08 0.02 0.00 -0.18 0.00 147 6 0.03 -0.01 0.04 -0.06 -0.01 -0.05 0.05 0.02 0.09 148 1 0.03 -0.03 0.16 -0.07 0.02 -0.13 0.08 -0.03 0.11 149 6 0.05 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 150 6 0.03 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 151 1 0.14 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 152 1 0.11 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 106 107 108 A A A Frequencies -- 563.9254 566.1965 567.2624 Red. masses -- 5.7527 7.4225 7.5496 Frc consts -- 1.0779 1.4020 1.4313 IR Inten -- 42.5861 0.0100 0.3186 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.09 -0.02 -0.05 -0.04 -0.07 -0.02 2 6 0.00 0.03 -0.01 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0.00 0.07 0.04 -0.04 114 1 0.03 -0.01 0.02 -0.09 0.00 0.07 0.10 0.03 -0.12 115 6 -0.05 0.00 0.01 0.07 0.06 0.03 -0.02 0.02 0.01 116 1 -0.04 -0.05 -0.02 0.12 0.06 0.14 -0.03 0.05 0.01 117 6 -0.02 -0.02 -0.01 -0.07 -0.06 -0.04 -0.03 -0.01 -0.03 118 1 0.01 -0.07 -0.09 -0.11 -0.16 -0.01 -0.03 -0.03 -0.02 119 6 -0.01 0.06 -0.02 0.03 0.01 0.00 0.09 -0.02 0.03 120 1 -0.01 0.08 -0.06 0.06 -0.03 0.00 0.13 -0.10 0.03 121 6 -0.01 0.04 0.04 0.01 -0.01 0.00 -0.05 -0.01 -0.03 122 1 0.01 0.07 0.06 0.01 0.00 0.00 -0.10 -0.10 -0.09 123 6 -0.05 0.01 -0.02 -0.06 0.04 0.00 0.05 -0.05 0.03 124 1 -0.06 0.04 0.00 -0.10 0.08 0.08 0.08 -0.09 -0.03 125 6 0.01 0.00 -0.02 0.09 -0.04 0.00 -0.03 0.05 0.02 126 1 0.03 -0.01 0.02 0.14 -0.08 0.11 -0.03 0.11 0.00 127 6 -0.02 -0.03 0.04 -0.08 0.02 0.03 -0.07 0.02 0.03 128 1 0.00 0.02 0.14 -0.13 -0.07 0.08 -0.09 0.00 0.06 129 6 -0.01 0.00 -0.02 0.09 0.04 0.00 -0.03 -0.05 -0.02 130 1 -0.03 -0.01 0.02 0.14 0.08 -0.11 -0.03 -0.11 0.00 131 6 0.01 0.06 -0.02 0.03 -0.01 0.00 0.09 0.02 -0.03 132 1 0.01 0.08 -0.06 0.06 0.03 0.00 0.13 0.10 -0.03 133 6 0.02 -0.03 0.04 -0.08 -0.02 -0.03 -0.07 -0.02 -0.03 134 1 0.00 0.02 0.14 -0.13 0.07 -0.08 -0.09 0.00 -0.06 135 6 0.02 -0.02 -0.01 -0.07 0.06 0.04 -0.03 0.01 0.03 136 1 -0.01 -0.07 -0.09 -0.11 0.16 0.01 -0.03 0.03 0.02 137 6 0.04 -0.05 0.00 0.05 0.01 0.03 0.04 -0.01 0.04 138 1 0.02 -0.04 0.05 0.08 0.09 0.06 0.08 0.10 0.05 139 6 0.05 0.00 0.01 0.07 -0.06 -0.03 -0.02 -0.02 -0.01 140 1 0.04 -0.05 -0.02 0.12 -0.06 -0.14 -0.03 -0.05 -0.01 141 6 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.06 0.05 -0.04 142 1 -0.02 0.01 -0.02 0.02 -0.01 -0.01 -0.11 0.17 -0.01 143 6 -0.03 0.00 0.01 -0.05 0.02 0.00 0.07 -0.04 0.04 144 1 -0.03 -0.01 0.02 -0.09 0.00 -0.07 0.10 -0.03 0.12 145 6 0.05 0.01 -0.02 -0.06 -0.04 0.00 0.05 0.05 -0.03 146 1 0.06 0.04 0.00 -0.10 -0.08 -0.08 0.08 0.09 0.03 147 6 0.01 0.04 0.04 0.01 0.01 0.00 -0.05 0.01 0.03 148 1 -0.01 0.07 0.06 0.01 0.00 0.00 -0.10 0.10 0.09 149 6 0.00 -0.09 0.01 -0.06 0.00 0.00 0.02 0.00 0.00 150 6 0.00 -0.01 -0.09 0.03 0.00 0.00 -0.06 0.00 0.00 151 1 0.00 0.23 -0.45 -0.10 0.00 0.00 -0.15 0.00 0.00 152 1 0.00 -0.12 -0.40 -0.09 0.00 0.00 -0.09 0.00 0.00 109 110 111 A A A Frequencies -- 570.3410 571.4376 575.0611 Red. masses -- 7.7327 7.8102 9.1851 Frc consts -- 1.4820 1.5026 1.7896 IR Inten -- 19.2057 0.1168 1.2232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.05 -0.01 -0.01 -0.06 -0.03 2 6 0.00 -0.04 0.04 -0.01 0.02 0.01 0.02 0.06 0.04 3 6 0.02 -0.11 -0.09 -0.01 0.01 -0.02 0.02 0.00 -0.01 4 6 0.04 0.02 -0.03 -0.02 0.01 0.04 -0.05 -0.02 -0.04 5 6 0.01 -0.02 0.12 0.00 0.01 -0.01 0.01 0.04 0.07 6 6 0.05 -0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 0.01 7 6 0.06 0.03 -0.04 -0.02 0.04 -0.04 -0.05 -0.03 -0.05 8 6 -0.03 -0.02 -0.04 0.08 0.06 0.04 0.06 -0.09 0.01 9 6 0.00 -0.02 0.00 0.04 0.00 0.00 0.09 0.02 0.01 10 6 0.00 0.07 0.05 -0.08 0.00 0.00 0.00 0.07 -0.07 11 6 -0.05 -0.01 -0.03 -0.05 0.04 0.05 0.05 -0.08 -0.04 12 6 -0.03 0.01 -0.02 -0.06 -0.05 0.06 0.03 -0.02 0.02 13 6 0.03 0.01 -0.02 0.00 -0.03 0.04 0.01 0.04 -0.01 14 6 0.03 -0.04 0.03 0.00 -0.06 0.04 -0.01 -0.06 0.05 15 6 -0.04 -0.03 -0.01 0.05 -0.05 0.01 0.01 -0.01 -0.08 16 6 -0.01 0.13 0.00 0.04 0.05 0.04 -0.01 0.05 -0.02 17 6 0.00 0.06 0.02 -0.01 -0.03 0.02 -0.05 0.00 0.01 18 6 -0.03 0.05 0.06 0.00 -0.02 0.03 -0.02 -0.01 -0.09 19 6 0.02 0.00 0.04 -0.03 -0.07 -0.05 -0.05 0.04 0.02 20 6 0.04 0.02 -0.10 -0.01 -0.03 0.03 -0.06 0.00 0.02 21 6 0.00 -0.05 -0.03 0.06 0.00 0.00 0.00 0.10 0.01 22 6 0.04 -0.04 0.05 0.00 -0.07 -0.02 -0.02 0.05 0.05 23 6 0.03 -0.02 -0.05 0.08 -0.06 -0.04 -0.06 -0.09 0.01 24 6 0.00 0.02 -0.10 0.12 0.00 0.00 0.00 0.02 0.05 25 6 0.06 0.00 -0.01 -0.05 0.05 -0.03 -0.07 -0.01 -0.02 26 6 0.05 -0.01 -0.03 -0.05 -0.04 -0.05 -0.05 -0.08 -0.04 27 6 0.03 0.00 0.00 -0.01 -0.01 -0.11 -0.02 0.01 0.02 28 6 0.00 0.03 0.01 0.06 -0.01 -0.04 -0.02 0.05 -0.07 29 6 0.00 0.02 0.04 0.03 0.03 -0.05 0.02 0.00 0.03 30 6 0.02 -0.10 0.04 -0.06 0.04 -0.05 0.03 0.00 0.07 31 6 -0.02 0.03 -0.06 -0.04 -0.05 0.06 0.04 0.07 -0.05 32 6 0.00 0.06 -0.06 -0.03 0.00 -0.03 0.09 -0.02 0.01 33 6 0.01 -0.07 -0.01 -0.04 0.05 -0.04 0.05 -0.01 0.07 34 6 -0.05 0.00 -0.02 0.03 0.05 -0.01 0.00 0.03 0.10 35 6 -0.04 -0.10 -0.05 0.03 -0.05 -0.03 0.07 -0.01 0.00 36 6 0.00 0.00 -0.06 -0.08 0.00 0.00 0.00 -0.09 -0.10 37 6 -0.01 0.01 -0.03 -0.04 0.02 -0.01 -0.03 -0.01 0.08 38 6 -0.02 0.00 0.04 -0.03 0.07 0.05 0.05 0.04 0.02 39 6 0.00 0.03 0.08 -0.08 0.00 0.00 0.00 -0.04 -0.14 40 6 -0.05 -0.01 0.00 -0.02 0.00 0.02 -0.01 0.01 0.01 41 6 -0.04 -0.04 0.05 0.00 0.07 0.02 0.02 0.05 0.05 42 6 0.03 0.02 0.03 0.03 0.01 -0.01 -0.08 0.07 0.00 43 6 0.00 -0.02 0.00 0.04 0.00 0.00 -0.09 0.02 0.01 44 6 0.00 0.04 0.01 0.03 0.01 0.06 0.00 0.04 -0.01 45 6 -0.02 -0.05 -0.02 -0.04 0.03 -0.01 0.05 -0.07 0.02 46 6 0.00 -0.01 0.02 0.01 -0.01 0.04 0.02 0.05 0.00 47 6 0.00 0.04 0.01 0.00 0.03 0.05 -0.08 0.00 0.04 48 6 0.01 -0.04 -0.05 -0.03 -0.02 -0.06 -0.04 -0.09 -0.01 49 6 0.06 -0.01 -0.05 0.09 0.03 0.01 -0.07 0.00 -0.01 50 6 0.02 0.05 0.04 0.09 0.02 0.04 -0.08 0.00 0.03 51 6 0.03 0.07 -0.03 -0.02 -0.04 0.06 0.01 -0.02 -0.07 52 6 0.07 -0.02 0.02 -0.02 0.03 0.00 0.00 -0.01 0.00 53 6 0.03 0.08 0.00 -0.02 -0.04 0.04 0.04 0.02 -0.08 54 6 0.05 0.00 -0.02 0.03 -0.05 0.01 0.00 0.03 0.10 55 6 0.00 0.06 0.02 -0.01 0.03 -0.02 0.05 0.00 0.01 56 6 0.01 0.01 -0.03 -0.04 -0.02 0.01 0.03 -0.01 0.08 57 6 -0.04 0.02 -0.03 -0.02 -0.01 -0.04 0.05 -0.02 -0.04 58 6 -0.04 0.02 -0.10 -0.01 0.03 -0.03 0.06 0.00 0.02 59 6 -0.04 0.01 0.04 -0.02 -0.04 0.02 0.04 -0.07 0.01 60 6 -0.06 0.03 -0.04 -0.02 -0.04 0.04 0.05 -0.03 -0.05 61 6 0.01 0.00 0.06 0.04 -0.05 -0.01 -0.03 -0.07 0.00 62 6 -0.03 -0.02 -0.04 0.03 -0.03 -0.05 0.03 0.00 -0.01 63 6 0.04 0.01 0.04 -0.02 0.04 -0.02 -0.04 -0.07 0.01 64 6 0.01 0.01 -0.05 -0.05 -0.03 0.02 -0.02 0.02 -0.04 65 6 -0.03 0.02 0.03 0.03 -0.01 0.01 0.08 0.07 0.00 66 6 -0.01 0.00 0.06 0.04 0.05 0.01 0.03 -0.07 0.00 67 6 -0.06 0.00 -0.01 -0.05 -0.05 0.03 0.07 -0.01 -0.02 68 6 -0.05 0.04 0.03 -0.05 -0.04 0.00 0.08 0.06 0.02 69 6 -0.01 -0.04 0.00 -0.04 -0.04 -0.06 -0.06 0.04 -0.04 70 6 -0.02 -0.01 -0.02 -0.03 -0.03 0.02 -0.03 0.01 -0.01 71 6 0.00 -0.03 0.06 0.09 0.00 0.00 0.00 -0.07 0.13 72 6 0.02 -0.05 -0.04 0.08 -0.01 -0.05 -0.07 0.01 -0.01 73 6 -0.03 0.07 -0.03 -0.02 0.04 -0.06 -0.01 -0.02 -0.07 74 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.09 0.06 75 6 0.00 0.06 -0.06 -0.03 0.00 0.03 -0.09 -0.02 0.01 76 6 -0.03 0.08 0.00 -0.02 0.04 -0.04 -0.04 0.02 -0.08 77 6 0.04 -0.03 -0.01 0.05 0.05 -0.01 -0.01 -0.01 -0.08 78 6 0.04 -0.10 -0.05 0.03 0.05 0.03 -0.07 -0.01 0.00 79 6 0.00 -0.04 0.04 -0.01 -0.02 -0.01 -0.02 0.06 0.04 80 6 0.03 0.05 0.06 0.00 0.02 -0.03 0.02 -0.01 -0.09 81 6 -0.01 -0.02 0.12 0.00 -0.01 0.01 -0.01 0.04 0.07 82 6 0.01 -0.04 0.00 -0.04 0.04 0.06 0.06 0.04 -0.04 83 6 0.00 0.06 0.10 -0.07 0.00 0.00 0.00 0.14 -0.01 84 6 -0.06 -0.01 -0.05 0.09 -0.03 -0.01 0.07 0.00 -0.01 85 6 -0.02 -0.05 -0.04 0.08 0.01 0.05 0.07 0.01 -0.01 86 6 -0.02 -0.10 0.04 -0.06 -0.04 0.05 -0.03 0.00 0.07 87 6 -0.07 -0.02 0.02 -0.02 -0.03 0.00 0.00 -0.01 0.00 88 6 -0.03 0.01 -0.02 0.00 0.03 -0.04 -0.01 0.04 -0.01 89 6 -0.01 -0.07 -0.01 -0.04 -0.05 0.04 -0.05 -0.01 0.07 90 6 0.01 0.13 0.00 0.04 -0.05 -0.04 0.01 0.05 -0.02 91 6 0.00 0.04 0.01 0.00 -0.03 -0.05 0.08 0.00 0.04 92 6 0.02 -0.01 -0.02 -0.03 0.03 -0.02 0.03 0.01 -0.01 93 6 0.00 0.03 0.01 0.06 0.01 0.04 0.02 0.05 -0.07 94 6 -0.02 0.05 0.04 0.09 -0.02 -0.04 0.08 0.00 0.03 95 6 0.02 0.03 -0.06 -0.04 0.05 -0.06 -0.04 0.07 -0.05 96 6 0.02 -0.05 -0.02 -0.04 -0.03 0.01 -0.05 -0.07 0.02 97 6 0.05 0.04 0.03 -0.05 0.04 -0.01 -0.08 0.06 0.02 98 6 -0.01 -0.04 -0.05 -0.03 0.02 0.07 0.04 -0.09 -0.01 99 6 0.00 0.01 0.00 0.01 -0.05 0.01 0.01 -0.06 -0.03 100 6 -0.02 -0.11 -0.09 -0.01 -0.01 0.02 -0.02 0.00 -0.01 101 6 0.03 -0.02 -0.04 0.03 0.03 0.05 -0.03 0.00 -0.01 102 6 -0.01 0.01 -0.05 -0.05 0.03 -0.02 0.02 0.02 -0.04 103 6 0.00 0.04 0.01 0.03 -0.01 -0.06 0.00 0.04 -0.01 104 6 0.00 -0.01 0.02 0.01 0.01 -0.04 -0.02 0.05 0.00 105 6 -0.03 0.00 0.00 -0.01 0.01 0.11 0.02 0.01 0.02 106 6 0.00 0.02 0.04 0.03 -0.03 0.05 -0.02 0.00 0.03 107 6 0.03 0.01 -0.02 -0.06 0.05 -0.06 -0.03 -0.02 0.02 108 6 -0.03 -0.04 0.02 0.00 0.06 -0.04 0.01 -0.06 0.05 109 6 0.00 -0.04 -0.01 -0.08 0.02 0.02 -0.06 0.03 0.03 110 1 0.03 -0.07 0.07 -0.10 0.06 -0.05 -0.05 -0.04 0.11 111 6 -0.04 0.00 -0.04 0.06 -0.05 -0.01 0.03 -0.01 -0.01 112 1 -0.04 0.05 0.07 0.08 -0.04 0.04 0.03 -0.02 -0.01 113 6 -0.04 0.00 -0.03 0.01 0.01 0.03 -0.02 0.01 0.05 114 1 -0.02 -0.05 -0.01 0.04 0.01 -0.05 0.01 -0.10 0.09 115 6 0.01 0.00 0.01 0.04 -0.05 -0.01 0.02 0.01 -0.07 116 1 -0.01 0.02 -0.01 0.03 -0.07 -0.05 0.05 -0.10 -0.08 117 6 0.04 -0.01 0.01 0.02 0.04 0.03 -0.06 0.05 -0.03 118 1 0.04 -0.01 0.01 -0.03 0.05 0.12 -0.05 0.00 -0.06 119 6 -0.02 0.01 -0.03 0.00 0.03 0.10 0.00 -0.04 0.02 120 1 0.01 -0.01 -0.11 0.02 -0.03 0.13 0.01 -0.03 -0.01 121 6 -0.06 0.00 0.02 -0.07 0.07 -0.07 0.04 -0.04 -0.03 122 1 -0.07 0.00 0.01 -0.07 0.09 -0.18 0.05 -0.02 -0.08 123 6 0.03 0.00 0.02 0.00 0.04 -0.06 -0.03 0.02 0.02 124 1 0.05 0.05 -0.02 0.02 0.04 -0.09 0.00 0.18 -0.04 125 6 -0.02 0.00 0.01 0.01 -0.04 -0.06 -0.05 -0.01 0.02 126 1 -0.03 0.00 -0.01 0.00 -0.11 -0.06 -0.02 0.14 0.04 127 6 0.01 0.02 0.04 0.03 -0.04 0.02 0.03 -0.02 0.01 128 1 0.07 0.18 0.24 0.02 -0.05 0.11 0.03 -0.03 0.01 129 6 0.02 0.00 0.01 0.01 0.04 0.06 0.05 -0.01 0.02 130 1 0.03 0.00 -0.01 0.00 0.11 0.06 0.02 0.14 0.04 131 6 0.02 0.01 -0.03 0.00 -0.03 -0.10 0.00 -0.04 0.02 132 1 -0.01 -0.01 -0.11 0.02 0.03 -0.13 -0.01 -0.03 -0.01 133 6 -0.01 0.02 0.04 0.03 0.04 -0.02 -0.03 -0.02 0.01 134 1 -0.07 0.18 0.24 0.02 0.05 -0.11 -0.03 -0.03 0.01 135 6 -0.04 -0.01 0.01 0.02 -0.04 -0.03 0.06 0.05 -0.03 136 1 -0.04 -0.01 0.01 -0.03 -0.05 -0.12 0.05 0.00 -0.06 137 6 0.04 0.00 -0.04 0.06 0.05 0.01 -0.03 -0.01 -0.01 138 1 0.04 0.05 0.07 0.08 0.04 -0.04 -0.03 -0.02 -0.01 139 6 -0.01 0.00 0.01 0.04 0.05 0.01 -0.02 0.01 -0.07 140 1 0.01 0.02 -0.01 0.03 0.07 0.05 -0.05 -0.10 -0.08 141 6 0.00 -0.04 -0.01 -0.08 -0.02 -0.02 0.06 0.03 0.03 142 1 -0.03 -0.07 0.07 -0.10 -0.06 0.05 0.05 -0.04 0.11 143 6 0.04 0.00 -0.03 0.01 -0.01 -0.03 0.02 0.01 0.05 144 1 0.02 -0.05 -0.01 0.04 -0.01 0.05 -0.01 -0.10 0.09 145 6 -0.03 0.00 0.02 0.00 -0.04 0.06 0.03 0.02 0.02 146 1 -0.05 0.05 -0.02 0.02 -0.04 0.09 0.00 0.18 -0.04 147 6 0.06 0.00 0.02 -0.07 -0.07 0.07 -0.04 -0.04 -0.03 148 1 0.07 -0.01 0.01 -0.07 -0.09 0.18 -0.05 -0.02 -0.08 149 6 0.00 -0.12 0.14 -0.01 0.00 0.00 0.00 0.01 -0.03 150 6 0.00 0.07 0.08 0.06 0.00 0.00 0.00 -0.06 0.07 151 1 0.00 -0.11 0.22 0.24 0.00 0.00 0.00 -0.01 0.00 152 1 0.00 -0.02 0.20 0.10 0.00 0.00 0.00 -0.05 0.03 112 113 114 A A A Frequencies -- 576.0891 584.2675 584.8376 Red. masses -- 8.6789 6.4500 8.2750 Frc consts -- 1.6971 1.2973 1.6676 IR Inten -- 0.0119 0.1624 12.3456 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.06 -0.05 0.04 0.03 -0.03 0.10 0.02 2 6 0.05 0.04 0.03 0.04 -0.02 0.02 0.03 -0.03 -0.09 3 6 0.01 0.01 0.07 0.05 -0.05 -0.03 0.04 -0.03 -0.04 4 6 -0.04 -0.01 0.06 -0.03 0.02 -0.01 -0.06 0.02 0.00 5 6 -0.02 0.01 -0.08 -0.05 -0.02 -0.03 -0.05 0.02 0.05 6 6 -0.05 0.01 0.04 0.01 0.01 0.01 -0.02 -0.01 0.08 7 6 -0.07 -0.03 0.07 0.03 0.02 0.01 -0.02 -0.02 0.10 8 6 0.04 -0.07 0.03 -0.04 -0.02 0.04 0.01 0.00 0.00 9 6 0.05 0.04 0.02 -0.06 -0.01 0.02 0.00 0.10 -0.02 10 6 -0.04 0.00 0.00 0.06 0.00 0.00 0.00 -0.02 -0.08 11 6 -0.01 -0.07 0.01 0.07 0.04 0.04 0.03 0.03 -0.01 12 6 0.01 -0.04 -0.04 -0.06 0.00 0.01 0.00 0.05 -0.04 13 6 -0.04 0.01 0.00 0.06 0.04 0.01 0.00 -0.10 0.04 14 6 0.00 -0.04 -0.04 0.06 0.02 0.01 -0.01 0.02 0.00 15 6 0.01 -0.02 -0.03 -0.05 -0.06 0.02 0.04 -0.02 -0.04 16 6 -0.02 0.06 0.03 -0.04 -0.01 0.02 0.00 -0.01 0.01 17 6 0.06 -0.05 -0.01 0.07 0.01 -0.01 0.02 0.09 0.07 18 6 0.07 -0.04 -0.05 0.05 0.02 0.07 0.04 0.09 0.02 19 6 0.00 0.02 -0.07 -0.02 0.00 0.00 -0.05 0.00 -0.02 20 6 -0.02 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.01 -0.14 21 6 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.05 22 6 -0.04 0.04 -0.07 0.01 0.01 -0.01 0.00 0.03 -0.06 23 6 0.05 0.07 -0.03 -0.04 0.02 -0.04 -0.01 0.00 0.00 24 6 0.04 0.00 0.00 -0.03 0.00 0.00 0.00 -0.14 0.07 25 6 0.01 -0.02 0.02 0.07 0.00 -0.02 -0.02 -0.02 0.00 26 6 -0.01 0.07 -0.01 0.07 -0.05 -0.04 -0.03 0.03 -0.01 27 6 0.00 0.07 0.02 -0.07 0.01 -0.02 -0.01 -0.02 -0.02 28 6 0.01 0.01 0.05 0.05 0.01 -0.01 -0.01 -0.01 0.05 29 6 -0.02 0.05 0.01 0.05 0.02 0.04 0.01 -0.02 -0.02 30 6 0.04 0.00 0.03 -0.02 -0.02 0.00 0.00 0.02 -0.01 31 6 0.04 -0.01 0.01 -0.04 0.00 0.01 -0.01 0.00 0.02 32 6 -0.04 0.02 -0.03 0.02 -0.02 -0.01 0.02 0.07 -0.05 33 6 -0.04 0.04 0.00 0.04 0.01 -0.02 0.01 0.01 -0.01 34 6 -0.04 0.04 0.07 -0.06 0.08 -0.01 0.03 0.02 0.03 35 6 -0.01 0.01 -0.01 -0.08 0.00 -0.01 0.05 -0.07 -0.05 36 6 0.09 0.00 0.00 0.04 0.00 0.00 0.00 -0.13 -0.03 37 6 0.07 0.02 0.07 0.05 -0.02 -0.09 0.04 -0.05 -0.01 38 6 0.00 -0.02 0.07 -0.02 0.00 0.00 0.05 0.00 -0.02 39 6 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 0.16 40 6 -0.05 -0.01 -0.04 0.01 -0.01 -0.01 0.02 -0.01 0.08 41 6 -0.04 -0.04 0.07 0.01 -0.01 0.01 0.00 0.03 -0.06 42 6 0.07 -0.07 0.02 -0.04 -0.04 0.03 -0.03 -0.01 0.01 43 6 0.05 -0.04 -0.02 -0.06 0.01 -0.02 0.00 0.10 -0.02 44 6 0.03 -0.06 0.04 -0.05 -0.06 0.01 -0.03 -0.04 0.01 45 6 0.00 -0.07 0.00 0.06 0.00 -0.03 0.02 0.05 0.06 46 6 0.01 -0.07 0.02 0.07 0.03 -0.02 0.00 0.04 0.01 47 6 -0.06 -0.04 -0.05 -0.06 0.02 0.02 -0.02 -0.05 -0.02 48 6 -0.04 0.00 0.03 -0.07 0.03 0.00 -0.01 -0.02 0.03 49 6 0.01 -0.01 0.00 0.05 -0.02 0.01 -0.05 -0.01 -0.02 50 6 -0.01 -0.02 0.00 0.04 0.00 -0.04 -0.03 -0.04 -0.03 51 6 0.07 -0.05 -0.04 -0.01 0.01 -0.02 0.00 -0.03 0.01 52 6 0.05 -0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 53 6 -0.07 -0.05 -0.04 0.03 0.00 -0.01 0.03 -0.02 0.00 54 6 -0.04 -0.04 -0.07 -0.06 -0.08 0.01 -0.03 0.02 0.03 55 6 0.06 0.05 0.01 0.07 -0.01 0.01 -0.02 0.09 0.07 56 6 0.07 -0.02 -0.07 0.05 0.02 0.09 -0.04 -0.05 -0.01 57 6 -0.04 0.01 -0.06 -0.03 -0.02 0.01 0.06 0.02 0.00 58 6 -0.02 0.03 -0.02 -0.01 -0.02 -0.02 0.06 0.01 -0.14 59 6 -0.04 -0.02 0.07 0.04 0.01 -0.01 -0.02 0.04 -0.09 60 6 -0.07 0.03 -0.07 0.03 -0.02 -0.01 0.02 -0.02 0.10 61 6 0.04 0.07 -0.01 -0.05 -0.01 0.02 0.00 -0.02 -0.02 62 6 -0.02 0.02 -0.08 -0.06 -0.01 -0.02 -0.04 -0.03 0.10 63 6 -0.04 0.02 -0.07 0.04 -0.01 0.01 0.02 0.04 -0.09 64 6 -0.02 0.05 -0.06 0.06 -0.01 0.02 0.03 0.01 -0.06 65 6 0.07 0.07 -0.02 -0.04 0.04 -0.03 0.03 -0.01 0.01 66 6 0.04 -0.07 0.01 -0.05 0.01 -0.02 0.00 -0.02 -0.02 67 6 0.01 0.02 -0.02 0.07 0.00 0.02 0.02 -0.02 0.00 68 6 0.03 0.06 -0.01 0.06 -0.04 -0.02 0.04 -0.06 0.01 69 6 -0.06 0.08 0.02 -0.06 -0.05 -0.01 -0.02 0.05 0.01 70 6 -0.05 0.01 -0.04 -0.06 -0.02 0.02 -0.02 0.03 0.04 71 6 0.09 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 72 6 0.04 0.06 0.02 0.03 -0.03 0.03 -0.02 0.04 0.04 73 6 0.07 0.05 0.04 -0.01 -0.01 0.02 0.00 -0.03 0.01 74 6 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 75 6 -0.04 -0.02 0.03 0.02 0.02 0.01 -0.02 0.07 -0.05 76 6 -0.07 0.05 0.04 0.03 0.00 0.01 -0.03 -0.02 0.00 77 6 0.01 0.02 0.03 -0.05 0.06 -0.02 -0.04 -0.02 -0.04 78 6 -0.01 -0.01 0.01 -0.08 0.00 0.01 -0.05 -0.07 -0.05 79 6 0.05 -0.04 -0.03 0.04 0.02 -0.02 -0.03 -0.03 -0.09 80 6 0.07 0.04 0.05 0.05 -0.02 -0.07 -0.04 0.09 0.02 81 6 -0.02 -0.01 0.08 -0.05 0.02 0.03 0.05 0.02 0.05 82 6 -0.06 -0.08 -0.02 -0.06 0.05 0.01 0.02 0.05 0.01 83 6 -0.09 0.00 0.00 -0.05 0.00 0.00 0.00 -0.03 -0.11 84 6 0.01 0.01 0.00 0.05 0.02 -0.01 0.05 -0.01 -0.02 85 6 0.04 -0.06 -0.02 0.03 0.03 -0.03 0.02 0.04 0.04 86 6 0.04 0.00 -0.03 -0.02 0.02 0.00 0.00 0.02 -0.01 87 6 0.05 0.02 0.00 -0.01 0.02 0.00 0.02 -0.01 0.00 88 6 -0.04 -0.01 0.00 0.06 -0.04 -0.01 0.00 -0.10 0.04 89 6 -0.04 -0.04 0.00 0.04 -0.01 0.02 -0.01 0.01 -0.01 90 6 -0.02 -0.06 -0.03 -0.04 0.01 -0.02 0.00 -0.01 0.01 91 6 -0.06 0.04 0.05 -0.06 -0.02 -0.02 0.02 -0.05 -0.02 92 6 -0.05 -0.01 0.05 -0.06 0.02 -0.02 0.02 0.03 0.04 93 6 0.01 -0.01 -0.05 0.05 -0.01 0.01 0.01 -0.01 0.05 94 6 -0.01 0.02 0.00 0.04 0.00 0.04 0.03 -0.04 -0.03 95 6 0.04 0.01 -0.01 -0.04 0.00 -0.01 0.01 0.00 0.02 96 6 0.00 0.07 0.00 0.06 0.00 0.03 -0.02 0.05 0.06 97 6 0.03 -0.06 0.01 0.06 0.04 0.02 -0.04 -0.06 0.01 98 6 -0.04 0.00 -0.03 -0.07 -0.03 0.00 0.01 -0.02 0.03 99 6 0.01 -0.02 -0.06 -0.05 -0.04 -0.03 0.03 0.10 0.02 100 6 0.01 -0.01 -0.07 0.05 0.05 0.03 -0.04 -0.03 -0.04 101 6 -0.02 -0.02 0.08 -0.06 0.01 0.02 0.04 -0.03 0.10 102 6 -0.02 -0.05 0.06 0.06 0.01 -0.02 -0.03 0.01 -0.06 103 6 0.03 0.06 -0.04 -0.05 0.06 -0.01 0.03 -0.04 0.01 104 6 0.01 0.07 -0.02 0.07 -0.03 0.02 0.00 0.04 0.01 105 6 0.00 -0.07 -0.02 -0.07 -0.01 0.02 0.01 -0.02 -0.02 106 6 -0.02 -0.05 -0.01 0.05 -0.02 -0.04 -0.01 -0.02 -0.02 107 6 0.01 0.04 0.04 -0.06 0.00 -0.01 0.00 0.05 -0.04 108 6 0.00 0.04 0.04 0.06 -0.02 -0.01 0.01 0.02 0.00 109 6 -0.02 -0.01 0.10 0.07 0.04 0.00 0.04 0.00 0.01 110 1 -0.01 -0.04 0.13 0.09 0.18 -0.04 0.07 0.00 0.07 111 6 -0.04 -0.03 0.08 -0.07 0.00 0.00 -0.06 -0.07 -0.03 112 1 -0.02 -0.04 0.13 -0.09 0.10 0.09 -0.11 -0.02 -0.16 113 6 0.02 0.10 0.01 -0.04 -0.01 0.04 -0.03 0.02 -0.01 114 1 0.01 0.15 -0.04 -0.10 0.09 0.08 -0.05 0.08 -0.01 115 6 0.04 0.07 -0.02 0.08 0.03 -0.02 0.03 -0.02 -0.04 116 1 0.01 0.10 -0.06 0.12 -0.03 0.05 0.04 -0.07 -0.05 117 6 0.04 0.00 -0.07 -0.08 0.01 -0.03 -0.02 0.05 0.00 118 1 0.04 -0.07 -0.10 -0.12 -0.05 0.03 -0.03 0.07 0.03 119 6 -0.07 -0.01 -0.02 0.04 -0.04 0.02 0.03 0.00 -0.01 120 1 -0.06 -0.05 0.00 0.10 -0.12 -0.02 0.01 0.01 0.05 121 6 -0.04 -0.03 0.00 -0.06 -0.03 -0.04 0.02 0.00 0.02 122 1 -0.02 0.01 0.07 -0.09 -0.07 -0.15 0.00 -0.06 0.10 123 6 0.04 0.02 -0.03 0.07 0.00 0.01 -0.02 0.02 -0.02 124 1 0.03 0.11 0.00 0.10 -0.09 -0.04 -0.02 -0.06 -0.02 125 6 0.05 -0.03 -0.02 -0.05 0.01 0.01 -0.04 -0.01 0.00 126 1 0.02 -0.01 -0.06 -0.10 -0.06 -0.07 -0.07 -0.17 -0.02 127 6 -0.02 -0.08 -0.03 0.04 0.00 -0.01 0.08 -0.02 0.06 128 1 -0.01 -0.09 -0.11 0.10 0.11 0.03 0.11 0.05 0.11 129 6 0.05 0.03 0.02 -0.05 -0.01 -0.01 0.04 -0.01 0.00 130 1 0.02 0.01 0.06 -0.10 0.06 0.07 0.07 -0.17 -0.02 131 6 -0.07 0.01 0.02 0.04 0.04 -0.02 -0.03 0.00 -0.01 132 1 -0.06 0.05 0.00 0.10 0.12 0.02 -0.01 0.01 0.05 133 6 -0.02 0.08 0.03 0.04 0.00 0.01 -0.08 -0.02 0.06 134 1 -0.01 0.09 0.11 0.10 -0.11 -0.03 -0.11 0.05 0.11 135 6 0.04 0.00 0.07 -0.08 -0.01 0.03 0.02 0.05 0.00 136 1 0.04 0.07 0.10 -0.12 0.05 -0.03 0.03 0.07 0.03 137 6 -0.04 0.03 -0.08 -0.07 0.00 0.00 0.06 -0.07 -0.03 138 1 -0.02 0.04 -0.13 -0.09 -0.10 -0.09 0.11 -0.02 -0.16 139 6 0.04 -0.07 0.02 0.08 -0.03 0.02 -0.03 -0.02 -0.04 140 1 0.01 -0.10 0.06 0.12 0.03 -0.05 -0.04 -0.07 -0.05 141 6 -0.02 0.01 -0.10 0.07 -0.04 0.00 -0.04 0.00 0.01 142 1 -0.01 0.04 -0.13 0.09 -0.18 0.04 -0.07 0.00 0.07 143 6 0.02 -0.10 -0.01 -0.04 0.01 -0.04 0.03 0.02 -0.01 144 1 0.01 -0.15 0.04 -0.10 -0.10 -0.08 0.05 0.08 -0.01 145 6 0.04 -0.02 0.03 0.07 0.00 -0.01 0.02 0.02 -0.02 146 1 0.03 -0.11 0.00 0.10 0.09 0.04 0.02 -0.06 -0.02 147 6 -0.04 0.03 0.00 -0.06 0.03 0.04 -0.02 0.00 0.02 148 1 -0.02 -0.01 -0.07 -0.09 0.07 0.15 0.00 -0.06 0.10 149 6 -0.11 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 0.05 150 6 -0.08 0.00 0.00 -0.04 0.00 0.00 0.00 0.11 0.06 151 1 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 0.01 0.10 152 1 -0.12 0.00 0.00 0.07 0.00 0.00 0.00 0.07 0.12 115 116 117 A A A Frequencies -- 586.7530 587.3697 588.2304 Red. masses -- 7.5164 5.2961 5.1870 Frc consts -- 1.5246 1.0765 1.0575 IR Inten -- 7.6873 0.0112 0.1801 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.02 0.03 0.01 -0.02 -0.06 -0.01 2 6 -0.02 -0.01 -0.01 -0.04 -0.01 -0.02 0.01 0.04 0.02 3 6 -0.02 0.04 0.05 -0.04 -0.03 -0.06 0.02 0.04 0.03 4 6 0.04 0.02 -0.06 0.04 0.06 0.07 -0.01 0.00 0.01 5 6 0.01 0.00 -0.02 0.01 0.01 0.00 -0.01 0.01 -0.02 6 6 0.03 -0.05 0.11 -0.07 -0.01 0.00 0.03 0.01 0.00 7 6 0.03 0.03 -0.01 -0.03 0.08 -0.04 0.03 0.00 0.02 8 6 -0.03 -0.03 -0.01 -0.01 -0.03 0.04 -0.03 -0.03 0.05 9 6 -0.01 0.09 -0.01 -0.04 0.00 -0.01 -0.04 -0.01 0.01 10 6 0.00 0.15 0.02 0.02 0.00 0.00 -0.02 0.00 0.00 11 6 0.01 0.02 0.00 0.03 0.04 0.04 -0.01 0.05 0.05 12 6 -0.01 -0.04 0.03 0.03 -0.02 -0.01 -0.01 0.04 -0.05 13 6 -0.01 0.05 -0.04 0.00 -0.01 0.00 0.00 0.00 0.02 14 6 0.00 -0.03 0.00 -0.02 0.04 -0.01 0.01 -0.09 0.05 15 6 -0.01 0.03 0.01 -0.01 -0.04 0.03 0.00 0.03 -0.04 16 6 0.01 0.01 -0.02 0.02 0.01 0.01 -0.02 0.00 0.00 17 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 18 6 -0.01 -0.06 -0.04 -0.02 0.00 0.05 0.00 -0.01 -0.06 19 6 0.03 -0.02 0.03 0.05 -0.05 -0.08 0.00 0.00 0.00 20 6 0.05 0.01 0.04 0.08 -0.01 0.00 -0.01 0.00 0.01 21 6 0.00 0.02 -0.15 -0.03 0.00 0.00 0.05 0.00 0.00 22 6 0.04 -0.02 0.01 -0.04 -0.09 0.05 0.05 0.01 -0.02 23 6 0.03 -0.03 -0.01 -0.01 0.03 -0.04 -0.03 0.03 -0.05 24 6 0.00 -0.08 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 -0.13 0.01 0.04 0.00 0.00 0.03 0.00 0.01 26 6 -0.01 0.02 0.00 0.03 -0.04 -0.04 -0.01 -0.05 -0.05 27 6 -0.04 0.00 -0.04 0.01 0.04 0.05 -0.02 0.03 0.03 28 6 0.04 -0.01 0.00 -0.03 -0.02 0.00 0.04 -0.01 -0.02 29 6 0.02 0.03 0.12 -0.03 -0.02 -0.02 0.03 0.00 -0.09 30 6 -0.02 -0.01 -0.02 0.04 0.01 -0.02 -0.04 0.02 0.06 31 6 0.00 0.01 -0.07 0.04 -0.01 -0.01 -0.01 0.00 0.01 32 6 -0.03 -0.04 0.03 -0.01 0.01 0.00 0.07 -0.02 -0.02 33 6 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.02 0.09 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0.01 -0.01 0.02 0.02 0.00 0.03 0.00 0.00 -0.02 83 6 0.00 0.02 0.06 0.00 -0.03 -0.04 0.00 0.01 -0.02 84 6 0.00 0.03 0.10 -0.01 0.00 0.03 0.02 -0.01 0.08 85 6 0.02 -0.02 -0.03 0.01 -0.02 -0.01 0.01 0.01 0.01 86 6 -0.05 0.02 -0.01 -0.02 0.01 0.01 0.02 0.02 -0.04 87 6 -0.05 0.07 -0.08 -0.02 0.04 -0.06 0.02 -0.02 0.03 88 6 0.02 0.02 -0.03 0.04 -0.05 -0.02 -0.05 -0.06 0.02 89 6 -0.01 -0.05 0.04 0.02 -0.02 0.02 -0.05 -0.05 0.01 90 6 0.02 -0.03 -0.03 -0.05 0.02 -0.03 -0.05 -0.08 -0.03 91 6 0.01 -0.01 -0.06 0.04 -0.03 -0.03 -0.02 0.01 0.01 92 6 0.02 -0.01 -0.03 0.04 0.05 0.05 -0.01 0.01 0.01 93 6 0.03 0.00 -0.06 -0.04 0.04 -0.03 0.03 0.02 -0.09 94 6 0.02 0.04 0.05 -0.01 0.00 0.02 0.03 0.01 -0.04 95 6 -0.05 -0.04 0.05 -0.01 -0.01 0.08 0.05 0.04 -0.02 96 6 -0.01 -0.08 -0.04 0.05 -0.05 0.00 0.00 0.05 0.05 97 6 0.03 -0.03 0.01 0.03 -0.04 -0.02 0.00 0.01 0.02 98 6 -0.02 0.01 -0.01 0.03 -0.07 -0.06 -0.05 -0.03 0.01 99 6 -0.01 0.03 0.02 -0.06 0.04 -0.04 -0.02 0.05 -0.07 100 6 0.00 0.02 0.04 -0.03 0.04 0.00 0.06 0.05 -0.09 101 6 0.01 0.01 0.07 0.05 -0.09 -0.04 -0.05 -0.03 0.01 102 6 -0.02 0.05 -0.09 0.00 -0.09 0.01 -0.05 -0.06 0.01 103 6 0.02 0.03 -0.02 0.00 -0.02 0.10 0.06 0.02 -0.03 104 6 -0.02 0.05 0.00 0.02 0.05 0.09 0.03 0.02 0.00 105 6 -0.02 0.07 0.09 -0.01 0.06 -0.01 -0.04 -0.07 0.01 106 6 0.05 -0.01 -0.05 -0.04 0.06 -0.05 -0.01 -0.05 0.02 107 6 -0.05 -0.06 0.03 0.02 -0.04 0.04 0.02 0.03 0.10 108 6 0.02 0.07 -0.06 0.07 -0.01 -0.03 0.00 0.08 0.05 109 6 0.03 -0.03 -0.01 -0.04 0.01 0.01 0.04 -0.03 -0.06 110 1 0.08 -0.14 0.16 -0.04 0.21 -0.12 0.07 0.03 -0.04 111 6 -0.01 0.02 0.01 -0.01 -0.03 0.02 0.08 0.04 -0.03 112 1 -0.04 -0.02 -0.12 -0.04 0.07 0.13 0.10 0.07 0.07 113 6 -0.03 0.00 -0.03 -0.04 0.00 0.03 -0.07 -0.05 -0.04 114 1 -0.03 -0.09 0.05 -0.04 0.15 -0.14 -0.09 -0.03 -0.01 115 6 0.01 0.03 0.01 0.03 -0.01 0.01 -0.04 -0.03 0.03 116 1 0.03 -0.08 -0.03 0.02 -0.18 -0.14 -0.04 0.03 0.06 117 6 0.03 -0.01 0.01 0.05 0.01 0.02 0.02 -0.02 0.04 118 1 0.07 -0.15 -0.13 0.05 -0.16 -0.07 0.04 0.08 0.06 119 6 -0.08 -0.04 0.01 0.00 0.03 0.03 0.04 0.01 0.02 120 1 -0.12 0.00 0.10 0.02 -0.03 0.10 0.04 0.06 -0.14 121 6 0.05 -0.03 -0.03 -0.03 0.03 -0.01 0.02 0.02 0.00 122 1 0.10 0.06 -0.04 -0.02 0.03 0.00 0.02 0.04 -0.21 123 6 -0.01 0.01 0.01 -0.08 0.01 -0.06 -0.03 0.02 0.02 124 1 -0.06 -0.10 0.08 -0.11 -0.03 0.00 -0.04 -0.20 0.02 125 6 0.02 0.00 0.02 0.05 -0.01 -0.06 -0.02 0.00 0.01 126 1 0.01 -0.09 0.02 0.08 -0.05 0.01 -0.01 -0.22 0.08 127 6 -0.01 0.01 -0.01 0.05 -0.03 0.00 -0.03 0.05 -0.02 128 1 -0.02 -0.04 -0.12 0.05 0.00 0.08 -0.06 0.03 0.14 129 6 -0.02 0.00 0.02 -0.05 -0.01 -0.06 0.02 0.00 0.01 130 1 -0.01 -0.09 0.02 -0.08 -0.05 0.01 0.01 -0.22 0.08 131 6 0.08 -0.04 0.01 0.00 0.03 0.03 -0.04 0.01 0.02 132 1 0.12 0.00 0.10 -0.02 -0.03 0.10 -0.04 0.06 -0.14 133 6 0.01 0.01 -0.01 -0.05 -0.03 0.00 0.03 0.05 -0.02 134 1 0.02 -0.04 -0.12 -0.05 0.00 0.08 0.06 0.03 0.14 135 6 -0.03 -0.01 0.01 -0.05 0.01 0.02 -0.02 -0.02 0.04 136 1 -0.07 -0.15 -0.13 -0.05 -0.16 -0.07 -0.03 0.08 0.06 137 6 0.01 0.02 0.01 0.01 -0.03 0.02 -0.08 0.04 -0.03 138 1 0.04 -0.02 -0.12 0.04 0.07 0.13 -0.10 0.07 0.07 139 6 -0.01 0.03 0.01 -0.03 -0.01 0.01 0.04 -0.03 0.03 140 1 -0.03 -0.08 -0.03 -0.02 -0.18 -0.14 0.04 0.03 0.06 141 6 -0.03 -0.03 -0.01 0.04 0.01 0.01 -0.04 -0.03 -0.06 142 1 -0.08 -0.14 0.15 0.04 0.21 -0.12 -0.07 0.03 -0.04 143 6 0.03 0.00 -0.03 0.04 0.00 0.03 0.07 -0.05 -0.04 144 1 0.03 -0.09 0.05 0.04 0.15 -0.14 0.09 -0.03 -0.01 145 6 0.01 0.01 0.01 0.08 0.01 -0.06 0.03 0.02 0.02 146 1 0.06 -0.09 0.08 0.11 -0.03 0.00 0.04 -0.20 0.02 147 6 -0.05 -0.03 -0.03 0.03 0.03 -0.01 -0.02 0.02 0.00 148 1 -0.10 0.06 -0.04 0.02 0.03 0.00 -0.02 0.04 -0.21 149 6 0.00 0.02 -0.01 0.00 -0.02 0.02 0.00 -0.02 -0.02 150 6 0.00 -0.11 -0.05 0.00 0.02 0.02 0.00 -0.07 -0.02 151 1 0.00 0.03 -0.13 0.00 0.00 0.03 0.00 0.02 -0.11 152 1 0.00 -0.08 -0.16 0.00 0.00 0.03 0.00 -0.08 -0.10 121 122 123 A A A Frequencies -- 598.1801 598.6154 603.6284 Red. masses -- 5.9951 5.9001 6.0999 Frc consts -- 1.2639 1.2457 1.3095 IR Inten -- 2.4551 1.4745 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.01 -0.01 0.02 0.01 0.05 0.01 0.00 2 6 0.00 0.00 0.02 -0.01 -0.03 -0.06 -0.01 0.01 0.02 3 6 0.00 0.02 0.04 -0.01 0.09 0.08 -0.01 0.02 0.01 4 6 0.02 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 5 6 0.01 -0.03 -0.09 -0.01 -0.02 -0.07 -0.02 -0.02 -0.03 6 6 -0.01 -0.04 0.04 0.00 -0.05 0.07 0.05 0.03 -0.04 7 6 0.01 -0.01 0.00 0.01 -0.02 0.03 0.06 0.01 0.00 8 6 -0.01 0.09 -0.03 0.01 0.01 -0.01 -0.01 0.02 0.00 9 6 -0.01 -0.05 0.04 0.02 0.05 -0.03 -0.02 -0.03 0.02 10 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 -0.02 -0.01 11 6 0.00 0.02 -0.01 -0.01 -0.08 -0.02 0.01 0.00 0.00 12 6 0.02 -0.02 0.00 0.00 -0.06 0.09 0.08 -0.02 -0.04 13 6 -0.01 0.09 -0.02 0.02 0.01 -0.03 -0.07 -0.03 -0.01 14 6 0.01 -0.08 0.02 0.00 0.06 -0.02 -0.08 -0.04 -0.02 15 6 -0.01 0.02 0.01 0.00 0.02 -0.01 0.04 0.00 0.01 16 6 0.00 0.04 0.01 -0.01 -0.10 -0.03 0.04 0.06 0.00 17 6 -0.02 -0.03 -0.03 0.00 0.04 0.05 0.02 -0.01 -0.02 18 6 -0.02 0.01 0.01 0.01 0.00 -0.02 0.00 -0.01 0.01 19 6 0.01 0.01 0.00 -0.01 0.02 -0.08 0.01 0.01 -0.01 20 6 0.00 0.01 0.07 -0.01 0.02 0.06 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 22 6 -0.01 0.05 -0.08 0.00 0.01 -0.01 0.03 0.01 0.00 23 6 -0.01 -0.09 0.03 0.01 -0.01 0.01 0.01 0.02 0.00 24 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 25 6 -0.01 0.09 0.02 -0.01 -0.03 -0.01 -0.01 0.00 0.01 26 6 0.00 -0.02 0.01 -0.01 0.08 0.02 -0.01 0.00 0.00 27 6 -0.01 -0.04 -0.05 0.02 0.04 0.04 -0.03 -0.01 -0.01 28 6 -0.01 0.00 0.03 0.02 0.01 -0.10 -0.05 0.00 0.08 29 6 -0.01 0.01 0.09 0.01 0.01 0.04 -0.07 -0.01 0.04 30 6 0.00 0.00 0.02 -0.01 0.01 -0.03 0.08 0.02 0.00 31 6 0.02 0.04 -0.10 -0.01 -0.01 0.01 0.10 0.03 -0.05 32 6 -0.01 -0.10 0.02 0.01 -0.04 0.03 -0.02 0.02 0.02 33 6 -0.03 0.02 0.00 0.02 -0.01 -0.01 -0.03 0.02 0.01 34 6 0.00 0.07 0.03 0.00 -0.03 0.00 0.04 0.00 0.00 35 6 0.00 -0.07 -0.01 -0.01 0.09 0.03 0.04 -0.05 0.01 36 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 37 6 -0.02 -0.03 -0.03 0.01 -0.05 -0.04 0.02 -0.01 -0.01 38 6 0.01 -0.01 0.00 -0.01 -0.02 0.08 -0.01 0.01 -0.01 39 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.03 40 6 -0.01 0.04 -0.04 0.00 0.05 -0.06 -0.05 0.03 -0.04 41 6 -0.01 -0.05 0.08 0.00 -0.01 0.01 -0.03 0.01 0.00 42 6 0.01 0.01 -0.02 0.01 0.00 0.02 0.05 -0.01 0.03 43 6 -0.01 0.05 -0.04 0.02 -0.05 0.03 0.02 -0.03 0.02 44 6 0.00 -0.09 0.02 0.00 -0.04 0.03 -0.08 0.00 -0.03 45 6 0.00 0.09 0.03 -0.01 -0.02 -0.02 0.07 0.01 0.01 46 6 -0.01 -0.03 -0.01 0.00 0.10 0.04 0.06 -0.03 -0.04 47 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 -0.02 48 6 0.01 0.00 -0.01 0.01 -0.08 -0.07 -0.02 0.04 0.04 49 6 0.00 0.00 -0.01 0.01 -0.02 0.11 -0.03 -0.01 -0.04 50 6 -0.01 0.00 -0.03 -0.01 0.00 0.01 -0.06 0.00 -0.03 51 6 0.02 0.05 -0.05 -0.01 0.04 -0.05 0.03 0.03 -0.01 52 6 0.02 -0.04 0.12 -0.01 -0.01 0.01 0.05 -0.03 0.05 53 6 0.00 0.08 -0.05 0.00 -0.01 0.01 -0.01 0.02 0.01 54 6 0.00 -0.07 -0.03 0.00 0.03 0.00 -0.04 0.00 0.00 55 6 -0.02 0.03 0.03 0.00 -0.04 -0.05 -0.02 -0.01 -0.02 56 6 -0.02 0.03 0.03 0.01 0.05 0.04 -0.02 -0.01 -0.01 57 6 0.02 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 58 6 0.00 -0.01 -0.07 -0.01 -0.02 -0.06 -0.01 0.01 0.02 59 6 -0.02 -0.05 0.05 0.00 -0.05 0.08 -0.06 -0.03 0.04 60 6 0.01 0.01 0.00 0.01 0.02 -0.03 -0.06 0.01 0.00 61 6 -0.01 -0.07 0.04 0.02 0.05 -0.01 0.08 0.07 -0.04 62 6 0.01 0.01 0.01 -0.01 -0.01 0.10 -0.03 -0.01 -0.01 63 6 -0.02 0.05 -0.05 0.00 0.05 -0.08 0.06 -0.03 0.04 64 6 -0.01 -0.03 0.09 -0.01 0.00 -0.02 0.06 -0.03 0.04 65 6 0.01 -0.01 0.02 0.01 0.00 -0.02 -0.05 -0.01 0.03 66 6 -0.01 0.07 -0.04 0.02 -0.05 0.01 -0.08 0.07 -0.04 67 6 -0.01 -0.09 -0.02 -0.01 0.03 0.01 0.01 0.00 0.01 68 6 0.01 -0.01 0.01 -0.02 -0.02 -0.02 0.04 -0.02 0.03 69 6 0.00 0.03 0.04 0.01 -0.04 -0.07 -0.02 0.00 0.01 70 6 0.01 0.02 0.03 0.01 0.09 0.08 -0.03 -0.01 -0.01 71 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 72 6 0.00 -0.01 -0.08 0.01 -0.03 -0.07 -0.02 0.00 0.00 73 6 0.02 -0.05 0.05 -0.01 -0.04 0.05 -0.03 0.03 -0.01 74 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 -0.04 75 6 -0.01 0.10 -0.02 0.01 0.04 -0.03 0.02 0.02 0.02 76 6 0.00 -0.08 0.05 0.00 0.01 -0.01 0.01 0.02 0.01 77 6 -0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.04 0.00 0.01 78 6 0.00 0.07 0.01 -0.01 -0.09 -0.03 -0.04 -0.05 0.01 79 6 0.00 0.00 -0.02 -0.01 0.03 0.06 0.01 0.01 0.02 80 6 -0.02 -0.01 -0.01 0.01 0.00 0.02 0.00 -0.01 0.01 81 6 0.01 0.03 0.09 -0.01 0.02 0.07 0.02 -0.02 -0.03 82 6 0.00 -0.03 -0.04 0.01 0.04 0.07 0.02 0.00 0.01 83 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 84 6 0.00 0.00 0.01 0.01 0.02 -0.11 0.03 -0.01 -0.04 85 6 0.00 0.01 0.08 0.01 0.03 0.07 0.02 0.00 0.00 86 6 0.00 0.00 -0.02 -0.01 -0.01 0.03 -0.08 0.02 0.00 87 6 0.02 0.04 -0.12 -0.01 0.01 -0.01 -0.05 -0.03 0.05 88 6 -0.01 -0.09 0.02 0.02 -0.01 0.03 0.07 -0.03 -0.01 89 6 -0.03 -0.02 0.00 0.02 0.01 0.01 0.03 0.02 0.01 90 6 0.00 -0.04 -0.01 -0.01 0.10 0.03 -0.04 0.06 0.00 91 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 -0.02 92 6 0.01 -0.02 -0.03 0.01 -0.09 -0.08 0.03 -0.01 -0.01 93 6 -0.01 0.00 -0.03 0.02 -0.01 0.10 0.05 0.00 0.08 94 6 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.06 0.00 -0.03 95 6 0.02 -0.04 0.10 -0.01 0.01 -0.01 -0.10 0.03 -0.05 96 6 0.00 -0.09 -0.03 -0.01 0.02 0.02 -0.07 0.01 0.01 97 6 0.01 0.01 -0.01 -0.02 0.02 0.02 -0.04 -0.02 0.03 98 6 0.01 0.00 0.01 0.01 0.08 0.07 0.02 0.04 0.04 99 6 0.01 0.10 0.01 -0.01 -0.02 0.00 -0.05 0.01 0.00 100 6 0.00 -0.02 -0.04 -0.01 -0.09 -0.08 0.01 0.02 0.01 101 6 0.01 -0.01 -0.01 -0.01 0.01 -0.10 0.03 -0.01 -0.01 102 6 -0.01 0.03 -0.09 -0.01 0.00 0.02 -0.06 -0.03 0.04 103 6 0.00 0.09 -0.02 0.00 0.04 -0.03 0.08 0.00 -0.03 104 6 -0.01 0.03 0.01 0.00 -0.10 -0.04 -0.06 -0.03 -0.04 105 6 -0.01 0.04 0.05 0.02 -0.04 -0.04 0.03 -0.01 -0.01 106 6 -0.01 -0.01 -0.09 0.01 -0.01 -0.04 0.07 -0.01 0.04 107 6 0.02 0.02 0.00 0.00 0.06 -0.09 -0.08 -0.02 -0.04 108 6 0.01 0.08 -0.02 0.00 -0.06 0.02 0.08 -0.04 -0.02 109 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.06 0.02 -0.04 110 1 -0.04 0.11 -0.15 -0.01 0.01 0.00 0.09 0.13 -0.04 111 6 0.01 0.01 -0.02 0.01 0.00 0.02 -0.04 0.01 0.01 112 1 0.01 -0.01 -0.07 -0.04 -0.04 -0.20 -0.03 0.04 0.11 113 6 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.08 -0.05 0.01 114 1 -0.01 0.16 -0.09 -0.02 0.07 -0.06 -0.13 -0.03 0.11 115 6 0.00 0.01 0.00 0.00 0.00 0.00 0.08 0.03 -0.02 116 1 -0.02 0.10 0.04 0.03 -0.20 -0.10 0.09 0.17 0.10 117 6 -0.01 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.03 118 1 -0.03 0.11 0.07 0.04 -0.12 -0.09 -0.05 0.09 0.09 119 6 -0.01 0.01 -0.02 0.00 0.01 0.02 -0.07 -0.03 -0.04 120 1 0.01 0.02 -0.18 0.03 0.01 -0.11 -0.10 0.03 -0.01 121 6 0.00 -0.01 0.02 0.00 0.00 -0.01 0.09 -0.05 0.02 122 1 0.02 0.03 -0.03 0.03 0.08 -0.19 0.13 0.00 0.15 123 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 0.05 -0.01 124 1 0.03 0.21 -0.04 -0.01 -0.13 0.02 -0.12 0.20 0.04 125 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.04 -0.04 0.00 126 1 0.04 0.21 0.01 -0.02 -0.08 -0.01 0.08 -0.01 0.07 127 6 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.04 0.00 -0.01 128 1 -0.02 -0.03 -0.08 -0.04 -0.14 -0.21 -0.03 0.04 0.04 129 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.04 -0.04 0.00 130 1 0.04 -0.21 -0.01 -0.02 0.09 0.01 -0.08 -0.01 0.07 131 6 -0.01 -0.01 0.02 0.00 -0.01 -0.02 0.07 -0.03 -0.04 132 1 0.01 -0.02 0.18 0.03 -0.01 0.11 0.10 0.03 -0.01 133 6 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.04 0.00 -0.01 134 1 -0.02 0.03 0.08 -0.04 0.14 0.21 0.03 0.04 0.04 135 6 -0.01 0.01 0.02 0.01 0.00 -0.02 0.01 0.01 -0.03 136 1 -0.03 -0.11 -0.07 0.04 0.12 0.09 0.05 0.09 0.09 137 6 0.01 -0.01 0.02 0.01 0.00 -0.02 0.04 0.01 0.01 138 1 0.01 0.01 0.07 -0.04 0.04 0.20 0.03 0.04 0.11 139 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 0.03 -0.02 140 1 -0.02 -0.10 -0.04 0.03 0.20 0.10 -0.09 0.17 0.10 141 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.02 -0.04 142 1 -0.04 -0.11 0.15 -0.01 -0.01 0.00 -0.09 0.13 -0.04 143 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.08 -0.05 0.01 144 1 -0.01 -0.16 0.09 -0.02 -0.07 0.06 0.13 -0.03 0.11 145 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 0.05 -0.01 146 1 0.03 -0.21 0.04 -0.01 0.13 -0.02 0.12 0.20 0.04 147 6 0.00 0.01 -0.02 0.00 0.00 0.01 -0.09 -0.05 0.02 148 1 0.02 -0.03 0.03 0.03 -0.08 0.19 -0.13 0.00 0.15 149 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.03 150 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 151 1 0.22 0.00 0.00 -0.08 0.00 0.00 0.00 0.08 -0.10 152 1 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.03 -0.09 124 125 126 A A A Frequencies -- 606.1174 606.7930 607.7455 Red. masses -- 6.3021 7.5151 6.0498 Frc consts -- 1.3641 1.6303 1.3165 IR Inten -- 2.5751 0.0314 11.6596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.02 0.01 0.02 -0.06 -0.01 0.05 0.03 2 6 0.06 0.03 0.05 -0.03 0.07 0.06 -0.06 -0.03 0.00 3 6 0.08 0.01 0.03 0.01 0.05 -0.04 -0.03 0.01 -0.03 4 6 -0.05 0.03 0.02 -0.06 0.05 0.01 0.06 0.03 0.06 5 6 -0.07 -0.01 -0.05 -0.07 0.03 0.03 0.04 -0.02 0.02 6 6 -0.01 -0.01 0.01 0.02 0.02 0.06 -0.02 -0.03 0.00 7 6 0.01 0.02 0.02 0.01 0.05 0.00 0.01 0.02 0.03 8 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.03 0.01 0.00 0.01 9 6 -0.02 -0.01 0.00 0.03 -0.06 0.07 0.00 -0.02 -0.01 10 6 0.00 0.03 0.01 0.01 0.00 0.00 0.00 -0.04 0.00 11 6 -0.02 0.01 0.00 -0.03 0.02 -0.06 0.02 0.01 0.01 12 6 0.04 0.00 -0.01 -0.01 0.00 0.07 -0.01 -0.02 -0.03 13 6 0.04 0.04 -0.03 0.05 -0.04 -0.03 0.04 -0.03 -0.04 14 6 0.04 0.00 0.01 -0.01 -0.02 0.06 0.02 -0.05 0.02 15 6 -0.05 -0.01 -0.03 0.00 -0.01 -0.01 -0.08 -0.04 0.00 16 6 -0.08 -0.03 -0.02 0.03 0.01 -0.05 -0.04 0.03 -0.04 17 6 0.02 0.01 -0.04 0.00 -0.05 -0.07 -0.03 0.05 -0.03 18 6 0.03 0.00 -0.03 -0.01 -0.03 -0.02 -0.09 -0.01 0.01 19 6 -0.03 0.00 -0.01 0.01 0.06 -0.01 -0.01 -0.01 0.00 20 6 -0.04 0.03 0.03 -0.03 0.01 -0.04 0.03 0.04 -0.07 21 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 22 6 -0.01 0.00 0.01 0.01 0.06 0.03 -0.02 -0.01 -0.02 23 6 0.01 -0.01 0.00 -0.02 0.02 0.03 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.03 0.00 25 6 0.04 -0.03 -0.02 -0.01 0.00 0.10 -0.03 0.04 0.00 26 6 0.02 0.01 0.00 -0.03 -0.02 0.06 -0.02 0.01 0.01 27 6 0.09 -0.04 0.01 0.02 -0.05 -0.07 -0.03 0.04 -0.03 28 6 -0.08 0.00 0.02 -0.04 0.07 -0.03 0.02 0.01 0.04 29 6 -0.08 -0.03 0.02 0.01 -0.01 -0.01 0.00 0.02 -0.06 30 6 0.06 -0.01 0.01 0.05 -0.01 -0.03 0.06 0.02 -0.02 31 6 0.04 0.03 -0.05 0.00 0.06 0.01 0.04 0.00 0.03 32 6 0.04 -0.01 0.03 0.03 0.06 0.02 0.02 0.02 0.07 33 6 0.06 0.00 0.01 0.06 -0.01 -0.02 0.07 0.06 -0.03 34 6 0.00 -0.01 0.00 -0.01 -0.02 0.10 0.02 0.03 0.02 35 6 -0.02 0.02 0.02 0.02 0.02 0.07 -0.03 -0.06 0.07 36 6 0.00 0.00 0.04 0.09 0.00 0.00 0.00 -0.07 0.00 37 6 0.02 0.01 0.01 0.04 -0.04 0.07 0.01 0.00 0.00 38 6 0.03 0.00 -0.01 0.01 -0.06 0.01 0.01 -0.01 0.00 39 6 0.00 -0.02 -0.02 0.05 0.00 0.00 0.00 -0.04 0.08 40 6 0.01 -0.01 0.01 0.02 -0.02 -0.06 0.02 -0.03 0.00 41 6 0.01 -0.01 0.01 0.01 -0.06 -0.03 0.02 -0.01 -0.02 42 6 0.01 -0.01 -0.02 0.06 0.03 0.02 -0.02 -0.01 -0.04 43 6 0.02 -0.01 0.00 0.03 0.06 -0.07 0.00 -0.02 -0.01 44 6 0.00 0.00 0.02 -0.02 0.03 0.04 0.02 -0.04 0.05 45 6 -0.06 0.06 0.02 -0.01 0.02 0.05 -0.01 -0.01 0.00 46 6 -0.08 0.04 0.03 -0.02 0.02 0.04 0.01 0.00 0.03 47 6 0.06 0.01 0.00 -0.05 0.05 0.04 -0.03 -0.04 0.02 48 6 0.08 -0.05 -0.04 -0.02 -0.06 0.00 -0.06 0.01 0.02 49 6 -0.02 -0.01 -0.03 -0.02 -0.08 0.01 0.00 -0.06 -0.04 50 6 -0.05 0.02 0.01 -0.07 0.02 0.02 0.00 -0.05 0.03 51 6 0.02 0.01 0.00 -0.03 -0.04 -0.04 -0.02 0.01 0.01 52 6 0.04 -0.03 0.02 0.00 -0.09 -0.02 0.02 -0.06 -0.01 53 6 0.02 0.00 0.00 -0.04 0.02 -0.06 -0.02 0.01 0.00 54 6 0.00 -0.01 0.00 -0.01 0.02 -0.10 -0.02 0.03 0.02 55 6 -0.02 0.01 -0.04 0.00 0.05 0.07 0.03 0.05 -0.03 56 6 -0.02 0.01 0.01 0.04 0.04 -0.07 -0.01 0.00 0.00 57 6 0.05 0.03 0.02 -0.06 -0.05 -0.01 -0.06 0.03 0.06 58 6 0.04 0.03 0.03 -0.03 -0.01 0.04 -0.03 0.04 -0.07 59 6 -0.05 0.01 -0.01 0.04 0.02 0.02 0.00 0.04 -0.02 60 6 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.01 0.02 0.03 61 6 -0.02 0.02 -0.01 0.05 -0.05 0.06 -0.03 0.02 0.00 62 6 -0.07 -0.03 -0.03 -0.02 -0.07 -0.04 0.05 0.00 -0.05 63 6 0.05 0.01 -0.01 0.04 -0.02 -0.02 0.00 0.04 -0.02 64 6 0.03 -0.03 -0.01 0.01 -0.09 0.02 -0.04 -0.02 0.02 65 6 -0.01 -0.01 -0.02 0.06 -0.03 -0.02 0.02 -0.01 -0.04 66 6 0.02 0.02 -0.01 0.05 0.05 -0.06 0.03 0.02 0.00 67 6 -0.04 -0.03 -0.02 -0.01 0.00 -0.10 0.03 0.04 0.00 68 6 -0.06 -0.01 -0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.04 69 6 0.03 0.00 -0.02 0.04 0.01 0.02 0.02 0.01 0.00 70 6 0.04 0.04 0.03 -0.01 0.08 -0.04 0.01 0.02 0.01 71 6 0.00 0.02 0.05 0.01 0.00 0.00 0.00 0.06 0.03 72 6 -0.01 0.01 0.00 0.02 -0.02 0.05 0.03 0.01 -0.02 73 6 -0.02 0.01 0.00 -0.03 0.04 0.04 0.02 0.01 0.01 74 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.06 0.03 75 6 -0.04 -0.01 0.03 0.03 -0.06 -0.02 -0.02 0.02 0.07 76 6 -0.02 0.00 0.00 -0.04 -0.02 0.06 0.02 0.01 0.00 77 6 0.05 -0.01 -0.03 0.00 0.01 0.01 0.08 -0.04 0.00 78 6 0.02 0.02 0.02 0.02 -0.02 -0.07 0.03 -0.06 0.07 79 6 -0.06 0.03 0.05 -0.03 -0.07 -0.06 0.06 -0.03 0.00 80 6 -0.03 0.00 -0.03 -0.01 0.03 0.02 0.09 -0.01 0.01 81 6 0.07 -0.01 -0.05 -0.07 -0.03 -0.03 -0.04 -0.02 0.02 82 6 -0.03 0.00 -0.02 0.04 -0.01 -0.02 -0.02 0.01 0.00 83 6 0.00 -0.03 -0.04 0.05 0.00 0.00 0.00 -0.01 0.01 84 6 0.02 -0.01 -0.03 -0.02 0.08 -0.01 0.00 -0.06 -0.04 85 6 0.01 0.01 0.00 0.02 0.02 -0.05 -0.03 0.01 -0.02 86 6 -0.06 -0.01 0.01 0.05 0.01 0.03 -0.06 0.02 -0.02 87 6 -0.04 -0.03 0.02 0.00 0.09 0.02 -0.02 -0.06 -0.01 88 6 -0.04 0.04 -0.03 0.05 0.04 0.03 -0.04 -0.03 -0.04 89 6 -0.06 0.00 0.01 0.06 0.01 0.02 -0.07 0.06 -0.03 90 6 0.08 -0.03 -0.02 0.03 -0.01 0.05 0.04 0.03 -0.04 91 6 -0.06 0.01 0.00 -0.05 -0.05 -0.04 0.03 -0.04 0.02 92 6 -0.04 0.04 0.03 -0.01 -0.08 0.04 -0.01 0.02 0.01 93 6 0.08 0.00 0.02 -0.04 -0.07 0.03 -0.02 0.01 0.04 94 6 0.05 0.02 0.01 -0.07 -0.02 -0.02 0.00 -0.05 0.03 95 6 -0.04 0.03 -0.05 0.00 -0.06 -0.01 -0.04 0.00 0.03 96 6 0.06 0.06 0.02 -0.01 -0.02 -0.05 0.01 -0.01 0.00 97 6 0.06 -0.01 -0.02 0.03 0.02 0.03 -0.02 -0.02 -0.04 98 6 -0.08 -0.05 -0.04 -0.02 0.06 0.00 0.06 0.01 0.02 99 6 0.07 -0.02 0.02 0.01 -0.02 0.06 0.01 0.05 0.03 100 6 -0.08 0.01 0.03 0.01 -0.05 0.04 0.03 0.01 -0.03 101 6 0.07 -0.03 -0.03 -0.02 0.07 0.04 -0.05 0.00 -0.05 102 6 -0.03 -0.03 -0.01 0.01 0.09 -0.02 0.04 -0.02 0.02 103 6 0.00 0.00 0.02 -0.02 -0.03 -0.04 -0.02 -0.04 0.05 104 6 0.08 0.04 0.03 -0.02 -0.02 -0.04 -0.01 0.00 0.03 105 6 -0.09 -0.04 0.01 0.02 0.05 0.07 0.03 0.04 -0.03 106 6 0.08 -0.03 0.02 0.01 0.01 0.01 0.00 0.02 -0.06 107 6 -0.04 0.00 -0.01 -0.01 0.00 -0.07 0.01 -0.02 -0.03 108 6 -0.04 0.00 0.01 -0.01 0.02 -0.06 -0.02 -0.05 0.02 109 6 0.05 -0.02 -0.02 -0.05 0.02 -0.01 -0.05 -0.03 0.03 110 1 0.05 0.10 -0.10 -0.04 0.18 -0.10 -0.07 0.01 -0.04 111 6 -0.05 0.01 0.05 0.01 -0.03 0.01 0.09 0.06 -0.01 112 1 -0.09 0.11 0.07 0.00 0.07 0.14 0.12 0.05 0.11 113 6 0.02 -0.01 -0.01 -0.04 -0.03 0.04 -0.01 0.01 -0.01 114 1 0.00 0.11 -0.09 -0.03 0.02 -0.04 0.00 0.09 -0.12 115 6 -0.06 -0.05 0.00 0.02 -0.05 -0.04 0.04 0.02 -0.02 116 1 -0.11 -0.05 -0.10 0.00 -0.05 -0.07 0.04 -0.06 -0.08 117 6 0.10 0.02 0.06 0.01 0.06 0.02 -0.01 0.03 -0.02 118 1 0.14 0.13 0.02 -0.01 0.14 0.10 -0.03 -0.06 -0.03 119 6 -0.10 -0.03 -0.04 0.01 -0.03 0.05 -0.04 -0.05 0.03 120 1 -0.12 0.06 -0.13 0.01 -0.01 -0.01 -0.05 -0.10 0.19 121 6 0.03 -0.03 0.01 0.03 -0.01 -0.04 -0.02 -0.02 -0.07 122 1 0.07 0.05 -0.02 0.04 0.02 -0.17 -0.03 -0.03 0.02 123 6 0.03 0.00 0.05 -0.03 0.03 0.01 0.06 0.08 0.08 124 1 0.07 0.09 -0.03 -0.01 0.02 -0.03 0.08 0.16 0.05 125 6 -0.10 0.01 0.05 -0.04 -0.02 0.01 -0.03 -0.07 0.08 126 1 -0.12 0.11 -0.01 -0.01 -0.08 0.06 -0.06 -0.17 0.06 127 6 0.09 -0.03 -0.05 0.04 -0.03 0.00 -0.03 0.03 -0.05 128 1 0.12 0.00 -0.15 0.04 0.00 0.13 -0.06 0.01 0.03 129 6 0.10 0.01 0.05 -0.04 0.02 -0.01 0.03 -0.07 0.08 130 1 0.12 0.11 -0.01 -0.01 0.08 -0.06 0.06 -0.17 0.06 131 6 0.10 -0.03 -0.04 0.01 0.03 -0.05 0.04 -0.05 0.03 132 1 0.12 0.06 -0.13 0.01 0.01 0.01 0.05 -0.10 0.19 133 6 -0.09 -0.03 -0.05 0.04 0.03 0.00 0.03 0.03 -0.05 134 1 -0.12 0.00 -0.15 0.04 0.00 -0.13 0.06 0.01 0.03 135 6 -0.10 0.02 0.06 0.01 -0.06 -0.02 0.01 0.03 -0.02 136 1 -0.14 0.13 0.02 -0.01 -0.14 -0.10 0.03 -0.06 -0.03 137 6 0.05 0.01 0.05 0.01 0.03 -0.01 -0.09 0.06 -0.01 138 1 0.09 0.11 0.07 0.00 -0.07 -0.14 -0.12 0.05 0.11 139 6 0.06 -0.05 0.00 0.02 0.05 0.04 -0.04 0.02 -0.02 140 1 0.11 -0.05 -0.10 0.00 0.05 0.07 -0.04 -0.06 -0.08 141 6 -0.05 -0.02 -0.02 -0.05 -0.02 0.01 0.05 -0.03 0.03 142 1 -0.05 0.10 -0.10 -0.04 -0.18 0.10 0.07 0.01 -0.04 143 6 -0.02 -0.01 -0.01 -0.04 0.03 -0.04 0.01 0.01 -0.01 144 1 0.00 0.11 -0.09 -0.03 -0.02 0.04 0.00 0.09 -0.12 145 6 -0.03 0.00 0.05 -0.03 -0.03 -0.01 -0.06 0.08 0.08 146 1 -0.07 0.09 -0.03 -0.01 -0.02 0.03 -0.08 0.16 0.05 147 6 -0.03 -0.03 0.01 0.03 0.01 0.04 0.02 -0.02 -0.07 148 1 -0.07 0.05 -0.02 0.04 -0.02 0.17 0.03 -0.04 0.02 149 6 0.00 0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 -0.05 150 6 0.00 -0.04 -0.04 -0.08 0.00 0.00 0.00 -0.02 -0.08 151 1 0.00 0.01 -0.09 -0.23 0.00 0.00 0.00 0.11 -0.27 152 1 0.00 -0.03 -0.09 -0.16 0.00 0.00 0.00 -0.04 -0.23 127 128 129 A A A Frequencies -- 609.9740 611.9938 612.3080 Red. masses -- 9.0741 6.4777 8.6338 Frc consts -- 1.9892 1.4294 1.9072 IR Inten -- 0.0497 0.7307 0.4380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.01 -0.04 0.00 0.00 -0.08 -0.03 2 6 0.02 0.02 -0.09 0.00 0.01 0.01 0.03 0.08 0.04 3 6 -0.02 0.00 -0.03 -0.01 0.03 0.04 0.01 -0.02 -0.01 4 6 -0.07 -0.01 0.01 0.03 -0.03 0.01 -0.03 0.03 -0.06 5 6 -0.02 0.06 -0.02 0.03 -0.01 0.01 -0.02 0.07 0.03 6 6 -0.03 0.12 -0.02 0.04 -0.03 -0.07 -0.01 -0.04 0.05 7 6 -0.08 0.00 0.01 0.07 -0.05 0.03 -0.02 0.04 -0.10 8 6 -0.01 -0.02 0.09 0.03 -0.01 0.00 0.01 0.06 0.04 9 6 -0.01 0.09 0.05 -0.01 -0.04 -0.05 -0.01 -0.05 0.06 10 6 -0.08 0.00 0.00 0.00 0.02 -0.07 -0.02 0.00 0.00 11 6 -0.03 -0.05 0.07 0.03 0.00 0.00 -0.02 0.06 0.05 12 6 0.00 0.07 0.01 -0.02 0.03 -0.07 0.02 -0.02 0.05 13 6 0.02 -0.03 0.05 -0.03 -0.01 0.02 0.00 0.11 -0.01 14 6 0.01 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 0.02 15 6 0.07 0.07 0.04 0.00 0.02 -0.06 0.03 -0.04 -0.06 16 6 0.04 -0.10 0.04 -0.01 0.04 0.00 0.00 0.04 0.00 17 6 0.01 -0.09 0.04 -0.04 0.05 0.01 0.03 0.00 0.09 18 6 0.07 0.05 0.05 -0.03 0.01 -0.08 0.06 -0.06 -0.08 19 6 0.04 -0.04 -0.02 -0.03 0.02 0.01 -0.01 -0.04 -0.08 20 6 -0.01 -0.12 -0.03 -0.02 0.04 -0.01 0.00 -0.01 0.12 21 6 0.05 0.00 0.00 0.00 0.03 0.07 0.07 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0.03 0.00 116 1 -0.01 0.12 0.02 0.06 -0.13 -0.07 0.08 0.11 0.09 117 6 0.09 0.01 0.03 0.03 0.01 0.00 -0.04 -0.02 -0.04 118 1 0.06 0.12 0.13 0.07 -0.10 -0.13 -0.09 0.00 0.08 119 6 0.06 0.02 0.02 0.02 -0.04 -0.03 0.06 0.03 0.04 120 1 0.03 0.05 0.08 -0.01 0.02 -0.01 0.12 -0.03 -0.08 121 6 0.07 0.03 0.00 0.10 -0.05 0.02 -0.06 0.03 -0.01 122 1 0.06 0.00 0.09 0.10 -0.05 0.03 -0.07 0.03 -0.14 123 6 0.03 0.02 -0.03 0.04 -0.03 0.02 0.06 -0.01 0.01 124 1 0.02 0.12 0.00 0.03 -0.03 0.05 0.08 -0.03 -0.03 125 6 0.10 -0.04 -0.03 0.06 0.02 0.02 -0.02 0.00 0.00 126 1 0.12 -0.04 0.00 0.06 0.07 0.01 -0.05 0.05 -0.05 127 6 0.09 -0.04 0.00 -0.02 0.05 0.00 0.08 -0.03 -0.01 128 1 0.09 -0.02 0.10 -0.02 0.05 0.03 0.08 -0.07 -0.16 129 6 -0.10 -0.04 -0.03 -0.06 0.02 0.02 0.02 0.00 0.00 130 1 -0.12 -0.04 0.00 -0.06 0.07 0.01 0.05 0.05 -0.05 131 6 -0.06 0.02 0.02 -0.02 -0.04 -0.03 -0.06 0.03 0.04 132 1 -0.03 0.05 0.08 0.01 0.02 -0.01 -0.12 -0.03 -0.08 133 6 -0.09 -0.04 0.00 0.02 0.05 0.00 -0.08 -0.03 -0.01 134 1 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0.00 -0.03 -0.04 0.00 0.02 0.21 0.00 -0.14 -0.21 136 137 138 A A A Frequencies -- 633.4129 636.2517 637.4809 Red. masses -- 6.9889 8.1746 6.6521 Frc consts -- 1.6521 1.9497 1.5927 IR Inten -- 0.3788 5.3976 8.9808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.08 -0.03 0.08 0.03 0.02 0.01 -0.01 2 6 0.03 -0.02 0.01 0.02 -0.02 -0.06 -0.02 -0.05 -0.09 3 6 0.03 -0.05 0.01 0.00 -0.02 -0.03 -0.02 0.09 0.06 4 6 -0.01 -0.02 0.07 -0.01 -0.01 0.04 0.01 0.01 0.03 5 6 0.01 -0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 -0.06 6 6 -0.03 -0.02 -0.07 0.02 0.04 -0.03 -0.01 0.00 -0.03 7 6 -0.02 -0.02 0.00 -0.01 0.01 -0.04 0.02 -0.01 0.05 8 6 0.02 -0.02 0.00 0.00 -0.13 0.02 -0.01 0.01 0.01 9 6 0.00 -0.09 -0.01 0.02 0.04 -0.03 -0.02 -0.02 -0.02 10 6 0.00 0.12 -0.01 0.00 0.17 0.06 0.00 -0.01 0.05 11 6 0.02 -0.03 -0.01 0.00 -0.11 0.00 -0.03 -0.06 0.00 12 6 0.03 -0.09 0.04 -0.01 0.05 -0.06 0.02 -0.03 0.07 13 6 -0.05 -0.04 0.00 0.01 -0.12 0.02 -0.01 -0.01 0.02 14 6 -0.01 0.07 -0.09 -0.01 0.06 -0.03 -0.02 -0.01 0.02 15 6 -0.03 -0.05 -0.05 0.01 0.10 0.05 0.03 0.02 0.03 16 6 -0.04 -0.04 -0.01 0.00 -0.09 0.00 0.04 -0.05 0.01 17 6 0.00 0.05 0.01 0.01 -0.07 -0.07 -0.01 0.03 0.02 18 6 0.01 0.02 -0.01 0.03 0.06 0.05 0.00 0.02 0.02 19 6 -0.04 0.00 -0.04 0.01 -0.01 0.06 -0.01 0.01 -0.05 20 6 -0.03 0.03 -0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 21 6 0.00 0.00 0.10 0.00 0.09 -0.09 0.00 -0.04 0.10 22 6 -0.05 0.00 -0.01 0.00 -0.04 0.14 -0.01 0.01 -0.01 23 6 -0.02 -0.02 0.00 0.00 -0.13 0.02 0.01 0.01 0.01 24 6 0.00 0.11 0.01 0.00 0.13 -0.10 0.00 0.06 0.00 25 6 0.01 -0.10 0.01 -0.01 0.02 0.04 0.00 0.04 -0.02 26 6 -0.02 -0.03 -0.01 0.00 -0.11 0.00 0.03 -0.06 0.00 27 6 -0.01 0.05 -0.01 0.00 0.03 0.05 0.04 0.01 0.00 28 6 0.03 0.00 -0.04 -0.01 -0.01 0.06 -0.02 0.03 -0.06 29 6 0.00 0.05 0.10 -0.03 -0.01 -0.07 0.02 0.00 -0.01 30 6 0.01 0.04 -0.02 0.02 0.06 -0.05 -0.01 -0.01 0.02 31 6 0.04 0.00 -0.02 0.01 -0.04 0.11 0.00 0.03 -0.01 32 6 -0.03 0.04 0.01 0.01 -0.06 0.00 -0.03 -0.01 0.00 33 6 -0.02 -0.04 0.05 0.02 0.09 -0.08 -0.03 0.07 -0.04 34 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.02 -0.02 -0.01 35 6 -0.03 0.06 0.01 0.00 -0.07 -0.01 0.00 -0.02 0.00 36 6 0.00 -0.01 0.06 0.00 0.05 0.02 0.00 0.02 0.06 37 6 0.02 -0.02 -0.02 0.00 0.05 0.03 0.01 -0.05 -0.05 38 6 0.04 0.00 -0.04 -0.01 -0.01 0.06 0.01 0.01 -0.05 39 6 0.00 -0.02 0.08 0.00 -0.01 -0.17 0.00 0.01 0.05 40 6 0.03 -0.02 -0.07 -0.02 0.04 -0.03 0.01 0.00 -0.03 41 6 0.05 0.00 -0.01 0.00 -0.04 0.14 0.01 0.01 -0.01 42 6 0.03 0.08 -0.02 0.02 0.04 0.00 0.02 -0.04 -0.03 43 6 0.00 -0.09 -0.01 -0.02 0.04 -0.03 0.02 -0.02 -0.02 44 6 0.04 -0.03 0.02 0.00 0.02 -0.02 0.01 0.04 0.02 45 6 -0.02 -0.02 -0.04 0.00 -0.04 -0.03 -0.04 -0.05 -0.01 46 6 0.03 -0.07 0.00 0.00 0.02 -0.01 0.00 0.07 0.05 47 6 -0.02 0.00 0.04 0.02 -0.01 -0.03 -0.03 0.04 0.11 48 6 -0.03 0.00 -0.03 0.02 0.03 0.00 -0.02 -0.08 -0.04 49 6 -0.02 0.01 0.03 0.00 -0.01 0.04 -0.03 -0.04 -0.09 50 6 0.00 -0.03 -0.07 0.00 -0.02 -0.09 -0.05 0.00 0.07 51 6 0.00 -0.01 0.02 0.02 0.04 -0.03 -0.03 0.01 -0.03 52 6 0.00 0.02 0.01 0.01 -0.03 0.09 -0.03 -0.06 0.03 53 6 -0.02 -0.01 0.02 0.02 0.00 -0.01 -0.02 -0.05 0.03 54 6 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.02 -0.02 -0.01 55 6 0.00 0.05 0.01 -0.01 -0.07 -0.07 0.01 0.03 0.02 56 6 -0.02 -0.02 -0.02 0.00 0.05 0.03 -0.01 -0.05 -0.05 57 6 0.01 -0.02 0.07 0.01 -0.01 0.04 -0.01 0.01 0.03 58 6 0.03 0.03 -0.04 -0.01 -0.04 -0.02 0.01 0.02 0.00 59 6 0.02 0.01 0.03 0.01 -0.02 0.02 -0.02 0.02 -0.02 60 6 0.02 -0.02 0.00 0.01 0.01 -0.04 -0.02 -0.01 0.05 61 6 0.00 -0.02 0.05 0.01 -0.04 0.03 -0.02 -0.05 0.03 62 6 -0.01 0.02 -0.09 -0.01 0.01 0.02 -0.01 -0.02 0.11 63 6 -0.02 0.01 0.03 -0.01 -0.02 0.02 0.02 0.02 -0.02 64 6 -0.01 0.06 -0.05 0.01 0.03 -0.01 0.01 0.01 -0.06 65 6 -0.03 0.08 -0.02 -0.02 0.04 0.00 -0.02 -0.04 -0.03 66 6 0.00 -0.02 0.05 -0.01 -0.04 0.03 0.02 -0.05 0.03 67 6 -0.01 -0.10 0.01 0.01 0.02 0.04 0.00 0.04 -0.02 68 6 -0.03 0.11 0.01 -0.02 -0.02 0.01 -0.03 0.08 -0.04 69 6 -0.05 -0.01 0.00 0.00 -0.04 -0.10 0.00 -0.03 -0.06 70 6 -0.03 -0.02 0.06 0.02 0.07 0.08 0.01 -0.01 -0.05 71 6 0.00 -0.01 -0.06 0.00 -0.01 0.10 0.00 0.02 0.18 72 6 -0.03 0.01 0.04 0.00 -0.01 -0.03 -0.01 -0.01 -0.04 73 6 0.00 -0.01 0.02 -0.02 0.04 -0.03 0.03 0.01 -0.03 74 6 0.00 0.01 -0.07 0.00 0.01 -0.02 0.00 0.08 -0.07 75 6 0.03 0.04 0.01 -0.01 -0.06 0.00 0.03 -0.01 0.00 76 6 0.02 -0.01 0.02 -0.02 0.00 -0.01 0.02 -0.05 0.03 77 6 0.03 -0.05 -0.05 -0.01 0.10 0.05 -0.03 0.02 0.03 78 6 0.03 0.06 0.01 0.00 -0.07 -0.01 0.00 -0.02 0.00 79 6 -0.03 -0.02 0.01 -0.02 -0.02 -0.06 0.02 -0.05 -0.09 80 6 -0.01 0.02 -0.01 -0.03 0.06 0.05 0.00 0.02 0.02 81 6 -0.01 -0.01 0.02 0.00 0.01 0.01 0.01 -0.02 -0.06 82 6 0.05 -0.01 0.00 0.00 -0.04 -0.10 0.00 -0.03 -0.06 83 6 0.00 0.01 -0.07 0.00 0.05 -0.01 0.00 0.07 0.11 84 6 0.02 0.01 0.03 0.00 -0.01 0.04 0.03 -0.04 -0.09 85 6 0.03 0.01 0.04 0.00 -0.01 -0.03 0.01 -0.01 -0.04 86 6 -0.01 0.04 -0.02 -0.02 0.06 -0.05 0.01 -0.01 0.02 87 6 0.00 0.02 0.01 -0.01 -0.03 0.09 0.03 -0.06 0.03 88 6 0.05 -0.04 0.00 -0.01 -0.12 0.02 0.01 -0.01 0.02 89 6 0.02 -0.04 0.05 -0.02 0.09 -0.08 0.03 0.07 -0.04 90 6 0.04 -0.04 -0.01 0.00 -0.09 0.00 -0.04 -0.05 0.01 91 6 0.02 0.00 0.04 -0.02 -0.01 -0.03 0.03 0.04 0.11 92 6 0.03 -0.02 0.06 -0.02 0.07 0.08 -0.01 -0.01 -0.05 93 6 -0.03 0.00 -0.04 0.01 -0.01 0.06 0.02 0.03 -0.06 94 6 0.00 -0.03 -0.07 0.00 -0.02 -0.09 0.05 0.00 0.07 95 6 -0.04 0.00 -0.02 -0.01 -0.04 0.11 0.00 0.03 -0.01 96 6 0.02 -0.02 -0.04 0.00 -0.04 -0.03 0.04 -0.05 -0.01 97 6 0.03 0.11 0.01 0.02 -0.02 0.01 0.03 0.08 -0.04 98 6 0.03 0.00 -0.03 -0.02 0.03 0.00 0.02 -0.08 -0.04 99 6 0.00 0.10 0.08 0.03 0.08 0.03 -0.02 0.01 -0.01 100 6 -0.03 -0.05 0.01 0.00 -0.02 -0.03 0.02 0.09 0.06 101 6 0.01 0.02 -0.09 0.01 0.01 0.02 0.01 -0.02 0.11 102 6 0.01 0.06 -0.05 -0.01 0.03 -0.01 -0.01 0.01 -0.06 103 6 -0.04 -0.03 0.02 0.00 0.02 -0.02 -0.01 0.04 0.02 104 6 -0.03 -0.07 0.00 0.00 0.02 -0.01 0.00 0.07 0.05 105 6 0.01 0.05 -0.01 0.00 0.03 0.05 -0.04 0.01 0.00 106 6 0.00 0.05 0.10 0.03 -0.01 -0.07 -0.02 0.00 -0.01 107 6 -0.03 -0.09 0.04 0.01 0.05 -0.06 -0.02 -0.03 0.07 108 6 0.01 0.07 -0.09 0.01 0.06 -0.03 0.02 -0.01 0.02 109 6 0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 -0.01 -0.03 110 1 0.01 -0.08 0.09 0.02 -0.06 0.05 0.03 -0.07 0.07 111 6 -0.02 -0.02 0.04 -0.02 -0.01 0.00 0.02 0.00 0.02 112 1 0.01 -0.01 0.14 -0.02 -0.01 -0.01 -0.03 -0.05 -0.23 113 6 0.04 0.06 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 114 1 0.04 0.03 0.01 0.01 -0.07 0.05 0.01 -0.07 -0.01 115 6 0.04 0.04 0.00 -0.02 0.00 0.01 0.01 -0.01 0.00 116 1 0.02 0.10 0.01 -0.01 -0.07 -0.02 0.02 -0.14 -0.10 117 6 0.02 -0.02 -0.04 0.00 0.00 0.02 0.04 0.02 0.03 118 1 0.00 -0.02 -0.01 0.03 -0.08 -0.07 0.06 -0.06 -0.04 119 6 -0.02 -0.01 -0.01 -0.02 -0.02 -0.04 0.01 0.00 0.02 120 1 0.03 -0.02 -0.21 -0.06 -0.02 0.18 0.01 0.02 -0.02 121 6 0.00 -0.04 0.03 0.01 -0.01 0.00 0.04 0.00 -0.01 122 1 0.06 0.08 -0.12 -0.02 -0.08 0.18 0.06 0.04 -0.10 123 6 0.03 0.02 -0.02 0.00 0.00 0.00 -0.03 0.03 -0.04 124 1 -0.03 -0.21 0.08 -0.02 -0.16 0.04 -0.04 0.00 -0.02 125 6 0.05 0.00 0.00 -0.02 0.02 0.02 0.04 -0.03 -0.04 126 1 -0.01 -0.23 -0.06 -0.06 -0.18 -0.01 0.05 -0.05 -0.01 127 6 0.02 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.02 0.00 128 1 0.06 0.03 0.04 0.02 0.03 0.03 -0.05 -0.14 -0.20 129 6 -0.05 0.00 0.00 0.02 0.02 0.02 -0.04 -0.03 -0.04 130 1 0.01 -0.23 -0.06 0.06 -0.18 -0.01 -0.05 -0.05 -0.01 131 6 0.02 -0.01 -0.01 0.02 -0.02 -0.04 -0.01 0.00 0.02 132 1 -0.03 -0.02 -0.21 0.06 -0.02 0.18 -0.01 0.02 -0.02 133 6 -0.02 -0.05 -0.02 -0.01 -0.01 0.00 0.00 0.02 0.00 134 1 -0.06 0.03 0.04 -0.02 0.03 0.03 0.05 -0.14 -0.20 135 6 -0.02 -0.02 -0.04 0.00 0.00 0.02 -0.04 0.02 0.03 136 1 0.00 -0.02 -0.01 -0.03 -0.08 -0.07 -0.06 -0.06 -0.04 137 6 0.02 -0.02 0.04 0.02 -0.01 0.00 -0.02 0.00 0.02 138 1 -0.01 -0.01 0.14 0.02 -0.01 -0.01 0.03 -0.05 -0.23 139 6 -0.04 0.04 0.00 0.02 0.00 0.01 -0.01 -0.01 0.00 140 1 -0.02 0.10 0.01 0.01 -0.07 -0.02 -0.02 -0.14 -0.10 141 6 -0.01 -0.01 0.05 -0.01 0.00 -0.01 0.00 -0.01 -0.03 142 1 -0.01 -0.08 0.09 -0.02 -0.06 0.05 -0.03 -0.07 0.07 143 6 -0.04 0.06 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 144 1 -0.04 0.03 0.01 -0.01 -0.07 0.05 -0.01 -0.07 -0.01 145 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.03 0.03 -0.04 146 1 0.03 -0.21 0.08 0.02 -0.16 0.04 0.04 0.00 -0.02 147 6 0.00 -0.04 0.03 -0.01 -0.01 0.00 -0.04 0.00 -0.01 148 1 -0.06 0.08 -0.12 0.02 -0.08 0.18 -0.06 0.04 -0.10 149 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 150 6 0.00 0.00 -0.03 0.00 -0.01 0.02 0.00 0.12 0.03 151 1 0.00 -0.02 0.00 0.00 0.02 -0.04 0.00 -0.05 0.21 152 1 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.12 0.21 139 140 141 A A A Frequencies -- 642.5465 649.1570 651.7446 Red. masses -- 9.2520 5.5393 5.8322 Frc consts -- 2.2506 1.3753 1.4596 IR Inten -- 0.7071 0.3365 0.0497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.01 0.07 0.00 0.01 -0.01 -0.01 2 6 0.02 0.05 0.05 0.00 0.04 -0.04 0.04 0.02 -0.04 3 6 0.02 0.03 0.04 -0.01 -0.02 -0.06 0.00 -0.03 -0.02 4 6 -0.01 0.02 0.07 -0.04 0.03 -0.04 -0.01 0.02 -0.04 5 6 -0.02 0.01 -0.03 -0.03 0.06 0.03 0.01 0.05 0.00 6 6 0.01 -0.01 -0.05 0.01 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0.04 -0.08 102 6 0.01 0.02 -0.02 0.01 -0.02 0.10 0.00 -0.01 0.07 103 6 0.01 0.02 -0.02 0.04 -0.07 -0.03 0.02 -0.08 -0.01 104 6 -0.04 0.00 -0.02 -0.01 0.01 -0.03 -0.02 0.06 -0.02 105 6 0.02 0.00 0.00 -0.01 0.04 0.08 0.00 0.01 0.06 106 6 0.05 -0.03 -0.01 0.01 -0.01 -0.01 0.04 -0.05 -0.07 107 6 -0.04 -0.01 0.00 -0.02 -0.01 0.01 -0.01 0.06 -0.04 108 6 -0.06 0.04 0.02 -0.04 -0.04 0.05 -0.04 0.05 0.01 109 6 0.04 0.00 0.01 -0.01 -0.02 0.00 -0.02 0.02 -0.02 110 1 0.01 0.12 -0.13 0.02 -0.10 0.14 0.01 -0.07 0.12 111 6 -0.08 -0.04 -0.01 -0.02 0.03 0.05 -0.02 -0.02 0.04 112 1 -0.07 0.02 0.13 -0.01 0.05 0.10 -0.08 -0.02 -0.17 113 6 0.05 0.00 0.01 0.00 0.03 -0.01 0.01 0.02 0.01 114 1 0.02 0.14 -0.08 0.05 -0.11 0.02 0.06 -0.16 0.07 115 6 -0.07 -0.01 0.04 0.01 -0.04 -0.05 -0.01 -0.02 0.00 116 1 -0.07 -0.06 -0.01 -0.01 0.00 -0.05 -0.05 0.13 0.03 117 6 0.01 -0.03 0.02 -0.02 0.05 0.00 0.01 -0.02 -0.01 118 1 0.03 -0.08 -0.06 -0.05 0.13 0.09 -0.02 0.08 0.09 119 6 0.08 0.07 -0.01 0.03 0.02 0.00 0.03 0.04 0.02 120 1 0.10 0.02 0.00 0.04 0.01 -0.03 0.09 0.00 -0.17 121 6 -0.05 0.05 0.04 -0.01 0.02 0.03 -0.04 0.02 0.02 122 1 -0.08 -0.01 0.10 -0.02 0.00 0.04 -0.01 0.07 -0.10 123 6 -0.06 0.00 -0.06 -0.04 -0.02 -0.05 -0.03 0.05 -0.01 124 1 -0.10 -0.01 0.01 -0.08 -0.13 0.03 -0.05 0.08 0.03 125 6 0.08 -0.01 -0.06 0.05 0.02 -0.04 0.03 -0.05 -0.01 126 1 0.10 -0.07 0.00 0.04 -0.05 -0.04 0.05 -0.07 0.03 127 6 -0.01 -0.02 0.03 0.00 -0.02 -0.05 0.03 -0.01 0.01 128 1 0.03 0.10 0.20 0.02 0.02 -0.05 0.00 -0.11 -0.13 129 6 0.08 0.01 0.06 0.05 -0.02 0.04 0.03 0.05 0.01 130 1 0.10 0.07 0.00 0.04 0.05 0.04 0.05 0.07 -0.03 131 6 0.08 -0.07 0.01 0.03 -0.02 0.00 0.03 -0.04 -0.02 132 1 0.10 -0.02 0.00 0.04 -0.01 0.03 0.09 0.00 0.17 133 6 -0.01 0.02 -0.03 0.00 0.02 0.05 0.03 0.01 -0.01 134 1 0.03 -0.10 -0.20 0.02 -0.02 0.05 0.00 0.11 0.13 135 6 0.01 0.03 -0.02 -0.02 -0.05 0.00 0.01 0.02 0.01 136 1 0.03 0.08 0.06 -0.05 -0.13 -0.09 -0.02 -0.08 -0.09 137 6 -0.08 0.04 0.01 -0.02 -0.03 -0.05 -0.02 0.02 -0.04 138 1 -0.07 -0.02 -0.13 -0.01 -0.05 -0.10 -0.08 0.02 0.17 139 6 -0.07 0.01 -0.04 0.01 0.04 0.05 -0.01 0.02 0.00 140 1 -0.07 0.06 0.01 -0.01 -0.01 0.05 -0.05 -0.13 -0.03 141 6 0.04 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 0.02 142 1 0.01 -0.12 0.13 0.02 0.10 -0.14 0.01 0.07 -0.12 143 6 0.05 0.00 -0.01 0.00 -0.03 0.01 0.01 -0.02 -0.01 144 1 0.02 -0.14 0.08 0.05 0.11 -0.02 0.06 0.16 -0.07 145 6 -0.06 0.00 0.06 -0.04 0.02 0.05 -0.03 -0.05 0.01 146 1 -0.10 0.01 -0.01 -0.08 0.13 -0.03 -0.05 -0.08 -0.03 147 6 -0.05 -0.05 -0.04 -0.01 -0.02 -0.03 -0.04 -0.02 -0.02 148 1 -0.08 0.01 -0.10 -0.02 0.00 -0.04 -0.01 -0.07 0.10 149 6 0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 150 6 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 151 1 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 152 1 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 672.4380 673.9226 675.4435 Red. masses -- 8.4706 6.9929 5.2693 Frc consts -- 2.2567 1.8712 1.4164 IR Inten -- 0.0015 0.0004 79.1362 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.04 -0.09 -0.09 -0.01 -0.04 0.00 2 6 0.02 0.03 0.07 -0.04 0.01 -0.02 0.00 -0.03 -0.01 3 6 0.04 -0.05 -0.02 -0.03 0.07 0.01 0.00 0.02 0.03 4 6 0.01 0.02 -0.12 0.00 0.06 -0.09 0.00 -0.04 0.03 5 6 0.00 0.01 0.02 -0.03 0.02 -0.03 0.01 -0.04 0.01 6 6 0.01 0.02 0.00 -0.05 -0.03 0.02 0.01 -0.05 -0.01 7 6 0.00 -0.02 0.10 0.00 0.02 0.07 0.02 -0.01 -0.09 8 6 -0.02 -0.06 0.03 0.03 -0.07 0.01 0.01 0.01 0.01 9 6 -0.03 0.07 -0.04 0.00 0.07 -0.06 0.02 0.00 -0.01 10 6 -0.02 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 0.04 11 6 -0.01 -0.01 0.02 0.06 -0.02 0.00 -0.02 0.05 0.02 12 6 0.02 -0.06 0.04 -0.05 0.07 0.00 0.00 0.04 0.00 13 6 -0.02 0.05 0.01 0.04 0.06 -0.02 0.00 -0.05 -0.01 14 6 -0.02 0.00 -0.01 0.01 -0.06 0.08 0.02 0.02 -0.01 15 6 0.03 -0.12 -0.07 0.00 -0.01 0.05 -0.04 0.09 -0.01 16 6 0.00 0.07 0.01 0.05 0.10 0.00 -0.03 -0.01 -0.03 17 6 -0.03 0.05 0.11 0.05 0.01 0.06 -0.03 0.03 -0.05 18 6 0.00 -0.03 -0.02 0.02 -0.09 -0.01 -0.04 0.04 -0.03 19 6 0.02 -0.01 0.01 0.00 -0.02 -0.07 -0.05 -0.03 0.00 20 6 0.02 0.00 -0.02 0.03 0.02 0.08 -0.03 0.04 0.07 21 6 0.04 0.00 0.00 -0.05 0.00 0.00 0.00 0.02 -0.02 22 6 0.04 -0.01 0.00 -0.06 -0.03 0.00 -0.02 -0.02 -0.02 23 6 -0.02 0.06 -0.03 0.03 0.07 -0.01 -0.01 0.01 0.01 24 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.03 25 6 0.00 -0.04 -0.01 0.02 -0.07 -0.03 0.02 -0.01 0.00 26 6 -0.01 0.01 -0.02 0.06 0.02 0.00 0.02 0.05 0.02 27 6 -0.05 0.00 -0.09 0.04 -0.04 -0.02 0.02 -0.04 0.00 28 6 0.02 0.01 0.03 -0.02 0.02 0.07 -0.04 0.00 -0.01 29 6 0.00 0.03 0.03 0.02 -0.03 -0.09 0.00 -0.03 0.01 30 6 0.00 0.07 -0.03 0.01 -0.02 -0.05 -0.02 -0.02 0.01 31 6 0.04 0.05 -0.07 -0.05 0.01 0.04 -0.04 -0.01 0.03 32 6 0.05 0.03 0.00 -0.03 -0.04 0.01 -0.02 0.02 -0.01 33 6 0.02 -0.11 0.12 0.00 -0.06 -0.03 -0.01 0.00 -0.02 34 6 -0.01 -0.03 -0.03 -0.05 0.04 0.00 0.04 0.01 -0.02 35 6 0.02 0.14 0.00 -0.05 0.00 0.01 0.00 -0.11 -0.03 36 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 0.08 37 6 -0.07 -0.05 -0.06 0.02 -0.04 -0.06 0.02 0.00 0.00 38 6 0.02 0.01 -0.01 0.00 0.02 0.07 0.05 -0.03 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 -0.04 40 6 0.01 -0.02 0.00 -0.05 0.03 -0.02 -0.01 -0.05 -0.01 41 6 0.04 0.01 0.00 -0.06 0.03 0.00 0.02 -0.02 -0.02 42 6 -0.01 0.04 0.02 0.00 -0.01 0.02 -0.02 0.08 0.00 43 6 -0.03 -0.07 0.04 0.00 -0.07 0.06 -0.02 0.00 -0.01 44 6 0.03 -0.02 0.03 -0.02 0.04 0.00 0.01 0.04 0.00 45 6 -0.02 0.10 0.02 -0.02 0.01 0.05 0.01 -0.05 0.03 46 6 0.01 -0.11 0.00 -0.05 0.01 0.03 0.00 0.05 0.02 47 6 0.00 -0.07 -0.08 -0.02 -0.02 -0.07 -0.04 0.05 0.04 48 6 -0.05 0.11 0.06 0.01 0.00 0.05 0.00 -0.04 0.03 49 6 -0.02 -0.03 0.09 0.01 0.01 -0.03 -0.01 0.03 -0.01 50 6 -0.01 -0.04 0.01 -0.01 0.03 0.00 -0.03 0.03 -0.06 51 6 -0.05 -0.01 -0.03 0.04 0.00 0.06 0.01 0.04 0.05 52 6 -0.04 0.00 -0.03 0.05 0.00 0.00 0.00 0.04 0.00 53 6 0.03 -0.04 0.01 -0.01 0.08 -0.01 0.00 0.04 0.03 54 6 -0.01 0.03 0.03 -0.05 -0.04 0.00 -0.04 0.01 -0.02 55 6 -0.03 -0.05 -0.11 0.05 -0.01 -0.06 0.03 0.03 -0.05 56 6 -0.07 0.05 0.06 0.02 0.04 0.06 -0.02 0.00 0.00 57 6 0.01 -0.02 0.12 0.00 -0.06 0.09 0.00 -0.04 0.03 58 6 0.02 0.00 0.02 0.03 -0.02 -0.08 0.03 0.04 0.07 59 6 -0.01 -0.03 -0.03 0.04 0.02 -0.03 -0.01 -0.04 0.00 60 6 0.00 0.02 -0.10 0.00 -0.02 -0.07 -0.02 -0.01 -0.09 61 6 0.02 -0.04 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.02 62 6 -0.02 0.01 -0.02 0.00 -0.02 0.08 0.00 -0.01 0.01 63 6 -0.01 0.03 0.03 0.04 -0.02 0.03 0.01 -0.04 0.00 64 6 -0.04 0.04 -0.03 0.04 0.00 -0.07 0.01 -0.01 -0.03 65 6 -0.01 -0.04 -0.02 0.00 0.01 -0.02 0.02 0.08 0.00 66 6 0.02 0.04 0.01 0.01 -0.01 0.01 0.01 -0.04 0.02 67 6 0.00 0.04 0.01 0.02 0.07 0.03 -0.02 -0.01 0.00 68 6 -0.01 -0.11 -0.04 0.01 -0.06 0.00 0.01 0.00 0.03 69 6 0.06 0.02 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.05 70 6 0.04 0.05 0.02 -0.04 -0.01 -0.02 -0.06 -0.06 -0.05 71 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.13 72 6 0.01 0.00 -0.06 -0.01 -0.01 0.03 -0.01 -0.01 0.03 73 6 -0.05 0.01 0.03 0.04 0.00 -0.06 -0.01 0.04 0.05 74 6 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.02 0.01 75 6 0.05 -0.03 0.00 -0.03 0.04 -0.01 0.02 0.02 -0.01 76 6 0.03 0.04 -0.01 -0.01 -0.08 0.01 0.00 0.04 0.03 77 6 0.03 0.12 0.07 0.00 0.01 -0.05 0.04 0.09 -0.01 78 6 0.02 -0.14 0.00 -0.05 0.00 -0.01 0.00 -0.11 -0.03 79 6 0.02 -0.03 -0.07 -0.04 -0.01 0.02 0.00 -0.03 -0.01 80 6 0.00 0.03 0.02 0.02 0.09 0.01 0.04 0.04 -0.03 81 6 0.00 -0.01 -0.02 -0.03 -0.02 0.03 -0.01 -0.04 0.01 82 6 0.06 -0.02 0.00 -0.04 0.01 0.00 0.02 -0.03 0.05 83 6 0.05 0.00 0.00 -0.03 0.00 0.00 0.00 -0.07 0.03 84 6 -0.02 0.03 -0.09 0.01 -0.01 0.03 0.01 0.03 -0.01 85 6 0.01 0.00 0.06 -0.01 0.01 -0.03 0.01 -0.01 0.03 86 6 0.00 -0.07 0.03 0.01 0.02 0.05 0.02 -0.02 0.01 87 6 -0.04 0.00 0.03 0.05 0.00 0.00 0.00 0.04 0.00 88 6 -0.02 -0.05 -0.01 0.04 -0.06 0.02 0.00 -0.05 -0.01 89 6 0.02 0.11 -0.12 0.00 0.06 0.03 0.01 0.00 -0.02 90 6 0.00 -0.07 -0.01 0.05 -0.10 0.00 0.03 -0.01 -0.03 91 6 0.00 0.07 0.08 -0.02 0.02 0.07 0.04 0.05 0.04 92 6 0.04 -0.05 -0.02 -0.04 0.01 0.02 0.06 -0.06 -0.05 93 6 0.02 -0.01 -0.03 -0.02 -0.02 -0.07 0.04 0.00 -0.01 94 6 -0.01 0.04 -0.01 -0.01 -0.03 0.00 0.03 0.03 -0.06 95 6 0.04 -0.05 0.07 -0.05 -0.01 -0.04 0.04 -0.01 0.03 96 6 -0.02 -0.10 -0.02 -0.02 -0.01 -0.05 -0.01 -0.05 0.03 97 6 -0.01 0.11 0.04 0.01 0.06 0.00 -0.01 0.00 0.03 98 6 -0.05 -0.11 -0.06 0.01 -0.01 -0.05 0.00 -0.04 0.03 99 6 0.02 0.00 -0.01 0.04 0.09 0.09 0.01 -0.04 0.00 100 6 0.04 0.05 0.02 -0.03 -0.07 -0.01 0.00 0.02 0.03 101 6 -0.02 -0.01 0.02 0.00 0.02 -0.08 0.00 -0.01 0.01 102 6 -0.04 -0.04 0.03 0.04 0.00 0.07 -0.01 -0.01 -0.03 103 6 0.03 0.02 -0.03 -0.02 -0.04 0.00 -0.01 0.04 0.00 104 6 0.01 0.11 0.00 -0.05 -0.01 -0.03 0.00 0.05 0.02 105 6 -0.05 0.00 0.09 0.04 0.04 0.02 -0.02 -0.04 0.00 106 6 0.00 -0.03 -0.03 0.02 0.03 0.09 0.00 -0.03 0.01 107 6 0.02 0.06 -0.04 -0.05 -0.07 0.00 0.00 0.04 0.00 108 6 -0.02 0.00 0.01 0.01 0.06 -0.08 -0.02 0.02 -0.01 109 6 -0.04 -0.01 0.04 0.05 -0.02 -0.04 0.00 0.00 -0.01 110 1 -0.05 -0.08 0.06 0.10 -0.07 0.10 0.01 0.00 0.03 111 6 -0.03 -0.03 -0.01 0.01 -0.01 0.01 0.02 0.03 0.01 112 1 -0.04 -0.02 0.01 -0.03 -0.04 -0.17 0.00 0.03 -0.04 113 6 0.03 0.05 -0.02 -0.05 -0.01 -0.04 0.00 -0.01 0.01 114 1 0.05 -0.01 -0.02 -0.04 -0.06 0.01 0.01 -0.04 0.00 115 6 0.04 0.00 -0.01 -0.04 -0.04 0.00 0.02 -0.02 -0.04 116 1 0.01 0.20 0.07 -0.07 -0.01 -0.04 0.03 -0.05 -0.06 117 6 -0.02 -0.01 -0.04 0.04 0.02 0.03 0.00 0.04 0.00 118 1 -0.09 0.11 0.15 0.06 0.05 0.01 0.01 0.08 0.01 119 6 -0.02 -0.03 0.04 0.03 0.01 0.02 0.04 0.01 -0.01 120 1 0.01 -0.04 -0.03 0.01 0.00 0.16 0.03 0.06 -0.08 121 6 0.03 -0.03 -0.03 -0.02 0.04 -0.04 0.02 0.01 0.03 122 1 0.07 0.04 -0.13 -0.08 -0.07 0.06 0.01 -0.01 0.00 123 6 -0.05 0.00 -0.02 -0.02 -0.03 0.00 0.04 -0.03 0.01 124 1 -0.06 0.01 -0.01 0.03 0.17 -0.07 0.05 -0.03 0.00 125 6 0.00 0.01 -0.02 0.01 -0.01 -0.02 0.01 0.02 0.01 126 1 0.02 0.03 0.00 0.08 0.22 0.05 -0.01 0.07 -0.03 127 6 0.04 -0.03 0.03 -0.01 0.02 0.03 -0.01 0.02 -0.02 128 1 0.08 0.05 0.07 -0.06 -0.10 -0.09 -0.02 -0.03 -0.11 129 6 0.00 -0.01 0.02 0.01 0.01 0.02 -0.01 0.02 0.01 130 1 0.02 -0.03 0.00 0.08 -0.22 -0.05 0.01 0.07 -0.03 131 6 -0.02 0.03 -0.04 0.03 -0.01 -0.02 -0.04 0.01 -0.01 132 1 0.01 0.04 0.03 0.01 0.00 -0.16 -0.03 0.06 -0.08 133 6 0.04 0.03 -0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.02 134 1 0.08 -0.05 -0.07 -0.06 0.10 0.09 0.02 -0.03 -0.11 135 6 -0.02 0.01 0.04 0.04 -0.02 -0.03 0.00 0.04 0.00 136 1 -0.09 -0.11 -0.15 0.06 -0.05 -0.01 -0.01 0.08 0.01 137 6 -0.03 0.03 0.01 0.01 0.01 -0.01 -0.02 0.03 0.01 138 1 -0.04 0.02 -0.01 -0.03 0.04 0.17 0.00 0.03 -0.04 139 6 0.04 0.00 0.01 -0.04 0.04 0.00 -0.02 -0.02 -0.04 140 1 0.01 -0.20 -0.07 -0.07 0.01 0.04 -0.03 -0.05 -0.06 141 6 -0.04 0.01 -0.04 0.05 0.02 0.04 0.00 0.00 -0.01 142 1 -0.05 0.08 -0.06 0.10 0.07 -0.10 -0.01 0.00 0.03 143 6 0.03 -0.05 0.02 -0.05 0.01 0.04 0.00 -0.01 0.01 144 1 0.05 0.01 0.02 -0.04 0.06 -0.01 -0.01 -0.04 0.00 145 6 -0.05 0.00 0.02 -0.02 0.03 0.00 -0.04 -0.03 0.01 146 1 -0.06 -0.01 0.01 0.03 -0.17 0.07 -0.05 -0.03 0.00 147 6 0.03 0.03 0.03 -0.02 -0.04 0.04 -0.02 0.01 0.03 148 1 0.07 -0.04 0.13 -0.08 0.07 -0.06 -0.01 -0.01 0.00 149 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 150 6 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.06 -0.05 151 1 -0.16 0.00 0.00 0.02 0.00 0.00 0.00 0.37 -0.45 152 1 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 -0.05 -0.41 151 152 153 A A A Frequencies -- 676.3808 678.6732 682.9118 Red. masses -- 5.8699 7.2728 8.7741 Frc consts -- 1.5822 1.9737 2.4109 IR Inten -- 85.4043 0.3933 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.06 -0.01 0.00 0.00 0.01 2 6 0.02 0.01 0.01 -0.01 -0.05 0.06 0.01 -0.03 -0.02 3 6 0.00 0.00 0.02 0.02 0.04 0.06 0.01 0.01 0.02 4 6 -0.01 -0.06 0.08 0.01 -0.01 0.04 0.01 0.04 -0.01 5 6 0.02 -0.01 -0.02 -0.02 -0.08 -0.01 -0.01 0.01 0.00 6 6 0.01 0.08 -0.07 -0.02 0.05 0.03 0.02 0.03 0.04 7 6 -0.01 -0.04 0.02 -0.03 0.01 -0.03 0.03 0.06 -0.03 8 6 -0.01 -0.01 0.02 -0.01 0.05 0.05 -0.01 0.08 0.01 9 6 0.01 -0.04 0.06 -0.02 0.02 0.05 0.01 -0.12 0.14 10 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 11 6 -0.02 0.00 0.01 0.01 -0.05 0.05 -0.02 0.04 -0.01 12 6 0.01 0.01 0.00 -0.03 -0.01 0.08 0.00 0.03 -0.03 13 6 0.00 -0.01 0.00 0.01 0.03 0.05 0.00 -0.02 0.00 14 6 0.00 -0.01 0.01 0.01 0.05 0.01 0.00 0.00 -0.01 15 6 0.03 0.00 -0.02 0.01 0.04 0.06 0.00 0.05 0.05 16 6 0.01 0.00 0.00 0.01 -0.02 0.05 0.00 0.01 0.02 17 6 -0.01 -0.03 0.05 0.00 0.02 -0.02 0.00 -0.04 0.02 18 6 0.02 0.01 0.01 -0.02 -0.08 -0.01 0.02 -0.05 -0.01 19 6 0.02 -0.01 0.03 0.03 0.04 -0.03 0.03 0.02 -0.07 20 6 -0.01 -0.10 -0.11 0.02 0.03 -0.01 0.02 -0.01 0.02 21 6 0.00 -0.03 0.03 -0.02 0.00 0.00 0.00 -0.12 0.13 22 6 0.03 0.01 -0.01 0.00 0.03 0.04 0.04 0.07 -0.12 23 6 0.01 -0.01 0.02 -0.01 -0.05 -0.05 0.01 0.08 0.01 24 6 0.00 0.06 -0.04 0.01 0.00 0.00 0.00 0.01 0.01 25 6 0.02 0.00 0.01 0.02 0.02 -0.04 -0.01 -0.13 -0.12 26 6 0.02 0.00 0.01 0.01 0.05 -0.05 0.02 0.03 -0.01 27 6 0.00 0.01 0.04 -0.01 0.06 0.03 0.00 0.03 0.04 28 6 -0.02 0.01 -0.02 0.00 0.09 -0.02 -0.02 0.00 0.06 29 6 -0.01 -0.01 -0.01 0.03 0.03 -0.07 -0.01 -0.02 -0.04 30 6 0.00 -0.06 0.03 0.03 0.03 -0.02 -0.01 0.01 -0.07 31 6 -0.01 -0.01 0.01 0.00 0.07 0.05 -0.01 -0.05 0.07 32 6 0.00 0.01 -0.06 -0.01 -0.03 -0.04 -0.01 -0.09 -0.01 33 6 -0.01 0.02 -0.05 -0.01 -0.03 0.03 -0.02 0.03 -0.07 34 6 -0.02 0.03 0.01 0.00 -0.03 -0.10 -0.04 0.08 0.11 35 6 0.01 0.01 -0.05 -0.02 0.02 -0.04 -0.01 -0.01 0.01 36 6 0.00 -0.06 -0.16 -0.03 0.00 0.00 0.00 -0.07 -0.06 37 6 -0.04 0.07 0.08 -0.01 0.10 0.01 -0.01 -0.07 0.00 38 6 -0.02 -0.01 0.03 0.03 -0.04 0.03 -0.03 0.02 -0.07 39 6 0.00 0.03 0.07 0.03 0.00 0.00 0.00 0.04 0.14 40 6 -0.01 0.08 -0.07 -0.02 -0.05 -0.03 -0.02 0.03 0.04 41 6 -0.03 0.01 -0.01 0.00 -0.03 -0.04 -0.04 0.07 -0.12 42 6 0.00 0.03 0.05 0.02 0.07 0.01 -0.03 0.10 0.00 43 6 -0.01 -0.04 0.06 -0.02 -0.02 -0.05 -0.01 -0.12 0.14 44 6 -0.01 -0.08 0.02 0.00 0.06 -0.04 0.00 -0.01 0.02 45 6 0.02 -0.05 0.00 -0.01 0.01 -0.07 0.00 -0.07 -0.05 46 6 0.01 0.07 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.01 47 6 0.00 0.05 0.01 0.02 -0.01 -0.06 0.02 0.07 -0.01 48 6 0.01 -0.06 -0.05 0.00 0.06 -0.05 0.02 0.01 -0.03 49 6 0.02 0.05 -0.07 -0.01 -0.04 -0.01 0.01 -0.01 0.02 50 6 0.00 0.07 0.05 -0.02 0.04 0.05 0.00 0.03 -0.06 51 6 0.02 -0.03 0.06 0.01 -0.05 0.00 -0.01 -0.01 -0.05 52 6 0.02 0.02 0.00 0.02 -0.05 0.00 -0.01 -0.07 0.08 53 6 0.02 -0.07 0.04 -0.01 0.01 -0.06 -0.01 0.09 -0.13 54 6 0.02 0.03 0.01 0.00 0.03 0.10 0.04 0.08 0.11 55 6 0.01 -0.03 0.05 0.00 -0.02 0.02 0.00 -0.04 0.02 56 6 0.04 0.07 0.08 -0.01 -0.10 -0.01 0.01 -0.07 0.00 57 6 0.01 -0.06 0.08 0.01 0.01 -0.04 -0.01 0.04 -0.01 58 6 0.01 -0.10 -0.11 0.02 -0.03 0.01 -0.02 -0.01 0.02 59 6 0.02 0.05 -0.06 0.00 0.06 0.04 -0.02 0.00 0.05 60 6 0.01 -0.04 0.02 -0.03 -0.01 0.03 -0.03 0.06 -0.03 61 6 0.02 0.05 -0.01 0.01 0.03 0.06 -0.01 -0.05 0.06 62 6 0.00 0.01 -0.04 -0.02 -0.05 -0.05 -0.01 0.00 0.00 63 6 -0.02 0.05 -0.06 0.00 -0.06 -0.04 0.02 0.00 0.05 64 6 -0.01 0.00 0.03 0.01 -0.05 0.02 0.00 0.03 -0.05 65 6 0.00 0.03 0.05 0.02 -0.07 -0.01 0.03 0.10 0.00 66 6 -0.02 0.05 -0.01 0.01 -0.03 -0.06 0.01 -0.05 0.06 67 6 -0.02 0.00 0.01 0.02 -0.02 0.04 0.01 -0.13 -0.12 68 6 0.01 0.00 0.05 -0.01 0.08 -0.02 0.02 0.05 -0.02 69 6 0.00 -0.01 -0.02 0.00 -0.02 0.08 0.03 0.05 0.04 70 6 -0.01 -0.04 -0.05 0.00 -0.04 0.03 0.02 0.09 0.00 71 6 0.00 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 -0.04 72 6 0.00 0.03 0.04 -0.03 -0.07 -0.04 0.02 0.01 -0.01 73 6 -0.02 -0.03 0.06 0.01 0.05 0.00 0.01 -0.01 -0.05 74 6 0.00 0.05 -0.08 0.02 0.00 0.00 0.00 -0.07 0.12 75 6 0.00 0.01 -0.06 -0.01 0.03 0.04 0.01 -0.09 -0.01 76 6 -0.02 -0.07 0.04 -0.01 -0.01 0.06 0.01 0.09 -0.13 77 6 -0.03 0.00 -0.02 0.01 -0.04 -0.06 0.00 0.05 0.05 78 6 -0.01 0.01 -0.05 -0.02 -0.02 0.04 0.01 -0.01 0.01 79 6 -0.02 0.01 0.01 -0.01 0.05 -0.06 -0.01 -0.03 -0.02 80 6 -0.02 0.01 0.01 -0.02 0.08 0.01 -0.02 -0.05 -0.01 81 6 -0.02 -0.01 -0.02 -0.02 0.08 0.01 0.01 0.01 0.00 82 6 0.00 -0.01 -0.01 0.00 0.02 -0.08 -0.03 0.05 0.04 83 6 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 -0.06 -0.04 84 6 -0.02 0.05 -0.07 -0.01 0.04 0.01 -0.01 -0.01 0.02 85 6 0.00 0.03 0.04 -0.03 0.07 0.04 -0.02 0.01 -0.01 86 6 0.00 -0.06 0.03 0.03 -0.03 0.02 0.01 0.01 -0.07 87 6 -0.02 0.02 0.00 0.02 0.05 0.00 0.01 -0.07 0.08 88 6 0.00 -0.01 0.00 0.01 -0.03 -0.05 0.00 -0.02 0.00 89 6 0.01 0.02 -0.05 -0.01 0.03 -0.03 0.02 0.03 -0.07 90 6 -0.01 0.00 0.00 0.01 0.02 -0.05 0.00 0.01 0.02 91 6 0.00 0.05 0.01 0.02 0.01 0.06 -0.02 0.07 -0.01 92 6 0.01 -0.04 -0.05 0.00 0.04 -0.03 -0.02 0.09 0.00 93 6 0.02 0.01 -0.02 0.00 -0.09 0.02 0.02 0.00 0.06 94 6 0.00 0.07 0.05 -0.02 -0.04 -0.05 0.00 0.03 -0.06 95 6 0.01 -0.01 0.01 0.00 -0.07 -0.05 0.01 -0.05 0.07 96 6 -0.02 -0.05 0.00 -0.01 -0.01 0.07 0.00 -0.07 -0.05 97 6 -0.01 0.00 0.05 -0.01 -0.08 0.02 -0.02 0.05 -0.02 98 6 -0.01 -0.06 -0.05 0.00 -0.06 0.05 -0.02 0.01 -0.03 99 6 0.01 0.02 0.01 0.00 0.06 0.01 0.00 0.00 0.01 100 6 0.00 0.00 0.02 0.02 -0.04 -0.06 -0.01 0.01 0.02 101 6 0.00 0.01 -0.04 -0.02 0.05 0.05 0.01 0.00 0.00 102 6 0.01 0.00 0.03 0.01 0.05 -0.02 0.00 0.03 -0.05 103 6 0.01 -0.08 0.02 0.00 -0.06 0.04 0.00 -0.01 0.02 104 6 -0.01 0.07 0.00 0.00 0.07 0.03 0.01 0.00 -0.01 105 6 0.00 0.01 0.04 -0.01 -0.06 -0.03 0.00 0.03 0.04 106 6 0.01 -0.01 -0.01 0.03 -0.03 0.07 0.01 -0.02 -0.04 107 6 -0.01 0.01 0.00 -0.03 0.01 -0.08 0.00 0.03 -0.03 108 6 0.00 -0.01 0.01 0.01 -0.05 -0.01 0.00 0.00 -0.01 109 6 0.03 -0.01 0.02 -0.02 0.07 0.01 -0.02 -0.01 0.01 110 1 -0.01 0.11 -0.13 -0.01 0.14 -0.02 0.01 -0.07 0.12 111 6 -0.01 -0.02 0.01 0.01 0.05 0.03 -0.01 0.00 0.03 112 1 0.01 -0.03 0.06 0.00 0.11 0.07 -0.03 -0.02 -0.06 113 6 0.02 -0.01 0.00 0.03 0.01 0.07 -0.04 0.02 0.00 114 1 -0.03 0.20 -0.10 0.04 -0.07 0.13 -0.03 -0.06 0.03 115 6 -0.01 0.03 0.00 -0.04 0.01 0.07 -0.04 0.01 -0.01 116 1 0.04 -0.20 -0.08 -0.05 0.08 0.11 -0.03 -0.10 -0.07 117 6 -0.03 0.02 0.01 0.02 -0.07 0.02 -0.02 0.01 0.00 118 1 0.01 -0.12 -0.13 0.03 -0.15 -0.03 0.02 -0.08 -0.12 119 6 0.00 0.01 -0.01 0.00 -0.06 0.04 0.01 -0.01 -0.02 120 1 -0.02 0.02 0.03 0.00 -0.10 0.14 -0.03 0.00 0.17 121 6 0.01 0.00 0.01 0.01 -0.03 -0.06 0.03 0.00 -0.01 122 1 0.01 -0.01 0.04 0.00 -0.04 -0.13 0.01 -0.07 0.15 123 6 -0.01 0.00 -0.01 -0.02 -0.04 -0.05 0.00 -0.02 -0.01 124 1 0.00 0.02 -0.03 -0.02 -0.12 -0.06 0.01 0.03 -0.02 125 6 -0.02 -0.01 -0.01 0.02 0.04 -0.06 0.00 0.00 -0.01 126 1 -0.02 0.00 -0.02 0.02 0.12 -0.06 0.00 0.06 -0.02 127 6 -0.01 -0.02 0.00 0.00 0.02 -0.06 0.02 -0.01 0.00 128 1 -0.01 -0.01 0.01 -0.01 -0.01 -0.15 0.01 -0.04 -0.09 129 6 0.02 -0.01 -0.01 0.02 -0.04 0.06 0.00 0.00 -0.01 130 1 0.02 0.00 -0.02 0.02 -0.12 0.06 0.00 0.06 -0.02 131 6 0.00 0.01 -0.01 -0.01 0.06 -0.04 -0.01 -0.01 -0.02 132 1 0.02 0.02 0.03 0.00 0.11 -0.14 0.03 0.00 0.17 133 6 0.01 -0.02 0.00 0.00 -0.02 0.06 -0.02 -0.01 0.00 134 1 0.01 -0.01 0.01 -0.01 0.01 0.15 -0.01 -0.04 -0.09 135 6 0.03 0.02 0.01 0.02 0.07 -0.02 0.02 0.01 0.00 136 1 -0.01 -0.12 -0.13 0.03 0.15 0.03 -0.02 -0.08 -0.12 137 6 0.01 -0.02 0.01 0.01 -0.05 -0.03 0.01 0.00 0.03 138 1 -0.01 -0.03 0.06 0.00 -0.11 -0.07 0.03 -0.02 -0.06 139 6 0.01 0.03 0.00 -0.04 -0.01 -0.07 0.04 0.01 -0.01 140 1 -0.04 -0.20 -0.08 -0.05 -0.08 -0.11 0.03 -0.10 -0.07 141 6 -0.03 -0.01 0.02 -0.02 -0.07 -0.01 0.02 -0.01 0.01 142 1 0.01 0.11 -0.13 -0.01 -0.14 0.02 -0.01 -0.07 0.12 143 6 -0.02 -0.01 0.00 0.03 -0.01 -0.07 0.04 0.02 0.00 144 1 0.03 0.20 -0.10 0.04 0.07 -0.13 0.03 -0.06 0.03 145 6 0.01 0.00 -0.01 -0.02 0.04 0.05 0.00 -0.02 -0.01 146 1 0.00 0.02 -0.03 -0.02 0.12 0.06 -0.01 0.03 -0.02 147 6 -0.01 0.00 0.01 0.01 0.03 0.06 -0.03 0.00 -0.01 148 1 -0.01 -0.01 0.04 0.00 0.04 0.13 -0.01 -0.07 0.15 149 6 0.00 0.14 -0.01 -0.01 0.00 0.00 0.00 -0.09 -0.03 150 6 0.00 -0.15 0.00 0.02 0.00 0.00 0.00 -0.07 0.06 151 1 0.00 0.19 -0.29 0.05 0.00 0.00 0.00 -0.05 -0.03 152 1 0.00 -0.06 -0.29 0.05 0.00 0.00 0.00 -0.12 0.04 154 155 156 A A A Frequencies -- 686.4128 689.7314 689.8437 Red. masses -- 6.9789 8.2685 10.7056 Frc consts -- 1.9373 2.3176 3.0017 IR Inten -- 6.1969 0.6725 0.0889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.04 0.00 -0.04 -0.04 0.00 0.02 -0.05 2 6 0.03 0.04 0.05 -0.01 0.02 0.03 -0.06 0.00 0.02 3 6 0.01 -0.06 -0.03 -0.01 0.05 0.03 0.00 0.05 -0.04 4 6 0.02 -0.03 -0.05 -0.02 -0.03 0.00 -0.02 0.10 -0.06 5 6 0.03 0.02 0.09 -0.01 0.00 0.02 -0.06 0.02 0.00 6 6 0.01 -0.11 0.06 -0.02 0.00 -0.01 -0.04 0.01 0.01 7 6 0.01 -0.02 -0.08 -0.04 -0.05 0.00 0.00 0.06 0.14 8 6 0.02 0.10 -0.02 -0.01 -0.01 0.00 -0.01 0.07 0.02 9 6 0.00 0.02 -0.03 0.01 0.02 0.00 -0.04 -0.04 0.05 10 6 0.00 -0.15 -0.06 0.00 0.13 0.12 -0.02 0.00 0.00 11 6 0.02 0.01 0.01 -0.02 -0.12 0.01 -0.01 -0.08 0.01 12 6 0.00 -0.02 0.03 -0.02 0.07 -0.03 0.01 0.05 -0.05 13 6 -0.02 -0.06 0.03 0.03 0.03 -0.01 0.06 0.01 -0.03 14 6 0.00 0.01 -0.01 0.02 -0.05 0.06 0.01 0.00 0.04 15 6 0.01 0.01 -0.06 0.03 -0.04 -0.03 0.00 0.02 0.13 16 6 -0.02 -0.04 0.00 0.02 0.08 0.00 0.04 -0.02 0.00 17 6 0.00 0.02 0.02 0.01 0.09 0.15 0.05 -0.04 -0.02 18 6 0.02 -0.01 -0.07 0.02 -0.09 -0.07 -0.01 -0.13 0.04 19 6 -0.01 0.00 -0.02 -0.01 -0.01 -0.11 0.00 -0.11 0.14 20 6 0.00 0.01 0.06 -0.02 -0.01 0.01 0.05 -0.04 -0.05 21 6 0.00 0.00 0.01 0.00 -0.11 0.10 0.09 0.00 0.00 22 6 0.00 0.01 -0.07 -0.01 -0.02 -0.03 0.03 -0.02 -0.18 23 6 -0.02 0.10 -0.02 0.01 -0.01 0.00 -0.01 -0.07 -0.02 24 6 0.00 -0.08 0.08 0.00 0.13 -0.10 0.04 0.00 0.00 25 6 0.01 0.04 0.06 0.01 0.00 0.02 0.02 0.02 0.05 26 6 -0.02 0.01 0.01 0.02 -0.12 0.01 -0.01 0.08 -0.01 27 6 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.01 0.03 0.03 28 6 0.00 0.00 0.00 -0.03 0.01 0.06 -0.03 -0.03 0.03 29 6 0.00 -0.01 -0.03 0.00 -0.03 -0.04 -0.01 -0.02 0.05 30 6 -0.03 0.08 -0.04 0.00 -0.01 -0.03 0.01 -0.13 0.01 31 6 0.00 0.00 0.01 -0.03 0.00 0.05 -0.02 -0.03 -0.04 32 6 0.00 -0.12 0.00 0.00 -0.04 0.01 -0.05 0.01 0.01 33 6 -0.03 0.05 -0.02 0.02 -0.05 -0.01 0.02 0.03 -0.12 34 6 -0.01 0.00 0.00 0.03 -0.04 -0.09 0.04 -0.10 -0.15 35 6 0.01 0.10 -0.03 0.00 0.10 -0.01 -0.05 0.05 0.03 36 6 0.00 -0.01 0.00 0.00 0.02 0.03 -0.09 0.00 0.00 37 6 -0.01 -0.01 -0.02 0.01 -0.04 -0.08 -0.02 0.17 0.05 38 6 0.00 0.00 -0.02 0.01 -0.01 -0.11 0.00 0.11 -0.14 39 6 0.00 0.02 0.06 0.00 0.04 0.15 -0.09 0.00 0.00 40 6 -0.01 -0.11 0.06 0.02 0.00 -0.01 -0.04 -0.01 -0.01 41 6 0.00 0.01 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-0.05 89 6 0.01 0.04 -0.13 0.00 -0.04 0.05 -0.03 -0.15 0.02 90 6 -0.02 0.01 -0.03 0.01 -0.04 0.03 0.01 0.11 -0.04 91 6 -0.01 0.06 -0.13 0.01 -0.08 -0.03 -0.03 0.05 -0.07 92 6 0.05 -0.02 -0.03 0.01 0.01 0.08 -0.02 -0.01 -0.03 93 6 0.04 0.04 -0.03 -0.02 0.02 -0.01 0.02 0.04 0.04 94 6 0.01 0.14 0.07 0.00 -0.02 0.09 0.00 0.09 0.03 95 6 0.05 0.00 0.00 0.00 0.03 0.01 0.03 0.00 0.05 96 6 -0.05 0.01 0.02 -0.01 0.00 -0.01 -0.02 -0.04 -0.05 97 6 -0.01 -0.10 0.10 -0.01 0.13 0.01 0.02 -0.01 0.07 98 6 -0.05 0.02 -0.01 0.02 -0.01 -0.01 -0.03 0.05 -0.04 99 6 -0.01 0.07 0.00 0.02 -0.08 -0.01 -0.01 -0.05 -0.02 100 6 -0.02 0.02 0.04 -0.01 0.07 0.07 -0.02 -0.01 0.04 101 6 0.01 0.01 -0.06 0.01 -0.02 -0.08 0.01 -0.01 -0.03 102 6 0.02 0.06 -0.02 -0.02 -0.07 0.06 0.01 0.01 0.05 103 6 -0.01 -0.06 -0.01 0.02 0.08 -0.05 0.00 0.01 -0.01 104 6 0.00 0.01 -0.04 -0.01 -0.06 -0.02 -0.01 -0.01 -0.03 105 6 0.00 -0.04 0.03 0.01 0.06 0.06 0.01 0.01 0.02 106 6 -0.01 -0.04 -0.01 -0.01 0.01 -0.08 -0.01 -0.01 -0.07 107 6 0.01 0.02 0.04 0.02 -0.03 0.07 0.01 -0.01 0.06 108 6 0.01 -0.05 0.04 -0.01 0.08 -0.01 0.00 0.02 -0.01 109 6 -0.03 -0.01 -0.04 0.00 0.05 -0.02 0.02 0.02 -0.01 110 1 -0.01 0.00 0.01 0.00 0.11 -0.06 0.00 0.06 -0.07 111 6 0.03 0.05 -0.03 0.01 0.04 0.04 0.00 0.00 0.00 112 1 0.01 0.07 -0.06 0.01 0.07 0.10 0.01 -0.02 -0.01 113 6 -0.05 -0.03 -0.01 0.01 -0.02 0.05 0.01 -0.02 0.02 114 1 -0.02 -0.10 -0.02 0.02 -0.09 0.10 -0.01 0.03 0.02 115 6 0.05 0.00 0.01 0.01 0.03 0.04 -0.05 0.01 0.02 116 1 0.02 0.06 -0.02 0.00 0.09 0.08 -0.02 -0.09 0.01 117 6 0.05 0.00 0.01 0.02 -0.04 -0.01 -0.04 -0.01 0.01 118 1 0.02 -0.01 0.07 0.01 -0.11 -0.03 -0.02 -0.10 -0.09 119 6 -0.05 -0.02 -0.01 -0.02 -0.03 0.03 0.03 -0.01 0.03 120 1 -0.02 -0.07 -0.04 -0.02 -0.05 0.10 -0.01 0.00 0.17 121 6 -0.03 -0.03 -0.01 -0.01 0.00 -0.05 0.04 0.01 -0.04 122 1 -0.01 0.02 -0.02 0.00 0.01 -0.11 0.02 -0.02 0.01 123 6 0.02 -0.02 0.05 0.00 -0.04 -0.01 -0.02 -0.04 -0.01 124 1 0.00 -0.03 0.09 -0.01 -0.12 0.00 -0.01 -0.01 -0.03 125 6 0.01 0.02 0.04 0.01 0.04 -0.01 -0.01 0.03 -0.02 126 1 0.01 0.04 0.04 0.01 0.09 -0.02 0.01 0.14 -0.02 127 6 -0.01 0.06 -0.01 0.00 0.00 -0.06 0.00 0.00 0.01 128 1 -0.01 0.04 -0.03 -0.02 -0.05 -0.14 0.00 -0.02 -0.04 129 6 0.01 -0.02 -0.04 -0.01 0.04 -0.01 0.01 0.03 -0.02 130 1 0.01 -0.04 -0.04 -0.01 0.09 -0.02 -0.01 0.14 -0.02 131 6 -0.05 0.02 0.01 0.02 -0.03 0.03 -0.03 -0.01 0.03 132 1 -0.02 0.07 0.04 0.02 -0.05 0.10 0.01 0.00 0.17 133 6 -0.01 -0.06 0.01 0.00 0.00 -0.06 0.00 0.00 0.01 134 1 -0.01 -0.04 0.03 0.02 -0.05 -0.14 0.00 -0.02 -0.04 135 6 0.05 0.00 -0.01 -0.02 -0.04 -0.01 0.04 -0.01 0.01 136 1 0.02 0.01 -0.07 -0.01 -0.11 -0.03 0.02 -0.10 -0.09 137 6 0.03 -0.05 0.03 -0.01 0.04 0.04 0.00 0.00 0.00 138 1 0.01 -0.07 0.06 -0.01 0.07 0.10 -0.01 -0.02 -0.01 139 6 0.05 0.00 -0.01 -0.01 0.03 0.04 0.05 0.01 0.02 140 1 0.02 -0.06 0.02 0.00 0.09 0.08 0.02 -0.09 0.01 141 6 -0.03 0.01 0.04 0.00 0.05 -0.02 -0.02 0.02 -0.01 142 1 -0.01 0.00 -0.01 0.00 0.11 -0.06 0.00 0.06 -0.07 143 6 -0.05 0.03 0.01 -0.01 -0.02 0.05 -0.01 -0.02 0.02 144 1 -0.02 0.10 0.02 -0.02 -0.09 0.10 0.01 0.03 0.02 145 6 0.02 0.02 -0.05 0.00 -0.04 -0.01 0.02 -0.04 -0.01 146 1 0.00 0.03 -0.09 0.01 -0.12 0.00 0.01 -0.01 -0.03 147 6 -0.03 0.03 0.01 0.01 0.00 -0.05 -0.04 0.01 -0.04 148 1 -0.01 -0.02 0.02 0.00 0.01 -0.11 -0.02 -0.02 0.01 149 6 -0.03 0.00 0.00 0.00 -0.04 0.08 0.00 -0.10 -0.12 150 6 -0.04 0.00 0.00 0.00 0.04 0.02 0.00 0.09 -0.06 151 1 -0.04 0.00 0.00 0.00 -0.02 0.09 0.00 -0.13 0.04 152 1 -0.01 0.00 0.00 0.00 -0.01 0.04 0.00 0.05 0.12 160 161 162 A A A Frequencies -- 707.2481 709.6775 710.2965 Red. masses -- 8.8914 9.1407 9.6802 Frc consts -- 2.6204 2.7124 2.8775 IR Inten -- 17.6168 32.2993 6.8497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 0.02 0.00 0.01 0.00 -0.06 -0.01 2 6 -0.01 -0.05 -0.04 0.00 0.00 -0.07 0.00 0.02 -0.03 3 6 -0.02 0.06 0.04 0.00 0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.11 -0.05 -0.02 0.01 -0.04 -0.01 0.08 5 6 -0.01 -0.02 -0.01 -0.01 0.03 0.01 -0.02 0.02 -0.05 6 6 0.02 -0.02 0.03 0.02 0.07 -0.08 0.00 -0.03 0.05 7 6 0.02 0.06 -0.11 -0.02 -0.02 0.01 -0.02 0.02 -0.05 8 6 0.03 -0.09 0.03 0.01 -0.09 0.01 -0.03 -0.07 -0.04 9 6 0.02 0.00 -0.02 0.05 -0.04 0.06 -0.03 -0.01 -0.02 10 6 0.00 -0.05 -0.11 0.00 -0.04 0.02 0.00 -0.01 -0.04 11 6 0.00 0.05 -0.02 0.01 0.09 0.03 -0.02 0.01 -0.04 12 6 0.01 0.00 0.01 0.00 -0.06 0.07 0.00 0.00 -0.05 13 6 0.03 0.07 -0.01 -0.03 0.05 0.00 -0.01 0.08 0.04 14 6 0.01 -0.03 0.05 0.01 -0.03 0.00 0.00 0.02 0.00 15 6 0.06 -0.04 0.04 -0.03 -0.04 -0.06 0.04 -0.07 -0.02 16 6 0.04 -0.05 0.03 -0.03 -0.02 -0.02 0.01 0.03 0.05 17 6 0.02 0.00 0.05 -0.04 0.02 0.05 -0.04 -0.01 0.00 18 6 0.03 -0.03 0.05 -0.02 0.07 0.01 0.00 0.03 0.02 19 6 -0.02 0.04 -0.11 -0.02 -0.05 0.01 0.01 0.07 -0.09 20 6 -0.01 -0.01 -0.09 -0.04 -0.04 0.01 -0.05 0.00 -0.01 21 6 0.00 0.20 -0.06 0.00 -0.07 -0.04 0.00 -0.06 0.01 22 6 -0.02 0.01 0.14 0.02 -0.06 0.03 0.01 -0.01 0.07 23 6 -0.03 -0.09 0.03 -0.01 -0.09 0.01 0.03 -0.07 -0.04 24 6 0.00 0.02 0.09 0.00 0.12 -0.15 0.00 0.03 -0.12 25 6 0.06 0.02 0.03 -0.02 0.04 0.03 0.02 0.12 0.05 26 6 0.00 0.05 -0.02 -0.01 0.09 0.02 0.02 0.01 -0.04 27 6 -0.01 0.01 -0.01 -0.01 -0.04 -0.04 -0.01 -0.03 -0.06 28 6 -0.01 -0.06 0.04 0.01 0.05 0.01 0.04 -0.07 0.09 29 6 0.00 -0.03 0.03 0.00 0.00 -0.08 -0.02 0.00 -0.02 30 6 -0.04 -0.14 0.02 0.01 0.10 -0.01 0.00 0.13 -0.08 31 6 -0.04 -0.04 -0.12 0.03 0.07 -0.01 0.02 -0.03 -0.01 32 6 -0.01 -0.05 -0.03 -0.02 -0.04 0.01 0.05 0.02 0.02 33 6 -0.02 0.04 -0.12 -0.03 -0.05 0.09 0.02 -0.07 0.13 34 6 0.03 0.01 0.03 -0.03 0.01 -0.03 0.00 0.03 0.03 35 6 0.03 0.10 0.01 -0.04 0.04 -0.03 0.05 -0.01 0.01 36 6 0.00 -0.01 0.08 0.00 0.04 0.11 0.00 0.06 -0.12 37 6 0.02 -0.09 -0.03 -0.02 -0.02 -0.03 -0.05 -0.02 -0.04 38 6 0.02 0.04 -0.11 0.02 -0.05 0.01 -0.01 0.07 -0.09 39 6 0.00 0.00 0.05 0.00 -0.05 -0.03 0.00 0.17 0.15 40 6 -0.02 -0.02 0.03 -0.02 0.07 -0.08 0.00 -0.03 0.05 41 6 0.02 0.01 0.14 -0.02 -0.06 0.03 -0.01 -0.01 0.07 42 6 0.02 0.07 -0.01 -0.05 0.16 0.02 0.04 0.03 -0.03 43 6 -0.02 0.00 -0.02 -0.05 -0.04 0.06 0.03 -0.01 -0.02 44 6 0.01 0.03 0.01 -0.01 -0.04 0.01 0.01 0.02 -0.01 45 6 -0.02 0.02 -0.06 0.03 0.02 0.07 -0.02 -0.06 -0.04 46 6 0.01 -0.03 -0.02 -0.02 0.01 0.01 0.01 0.10 0.02 47 6 0.00 0.00 -0.09 0.03 -0.04 -0.10 0.04 0.02 0.18 48 6 0.00 0.11 0.01 0.02 0.01 0.04 -0.01 0.02 0.03 49 6 0.02 0.03 -0.02 0.04 0.04 -0.12 0.01 -0.01 -0.02 50 6 0.03 0.05 0.08 0.03 0.06 0.09 0.06 -0.11 -0.13 51 6 0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.04 0.04 52 6 0.01 -0.01 0.02 0.01 -0.01 0.11 -0.01 0.00 0.03 53 6 0.01 0.00 0.00 -0.02 0.02 -0.05 0.03 0.07 -0.04 54 6 -0.03 0.01 0.03 0.04 0.01 -0.03 0.00 0.03 0.03 55 6 -0.02 0.00 0.05 0.04 0.02 0.05 0.04 -0.01 0.00 56 6 -0.02 -0.09 -0.03 0.02 -0.02 -0.03 0.05 -0.02 -0.04 57 6 0.00 0.00 0.11 0.05 -0.02 0.01 0.04 -0.01 0.08 58 6 0.01 -0.01 -0.09 0.04 -0.04 0.01 0.05 0.00 -0.01 59 6 -0.01 0.00 0.04 0.00 -0.05 0.03 0.02 0.01 -0.02 60 6 -0.02 0.06 -0.11 0.02 -0.02 0.01 0.02 0.02 -0.05 61 6 0.00 -0.04 0.06 0.00 0.00 0.00 0.01 -0.05 0.03 62 6 0.00 -0.01 -0.04 0.01 0.01 0.03 0.01 0.01 0.02 63 6 0.01 0.00 0.04 0.00 -0.05 0.03 -0.02 0.01 -0.02 64 6 0.00 0.01 -0.02 0.01 0.03 -0.07 0.00 0.00 0.03 65 6 -0.02 0.07 -0.01 0.05 0.16 0.02 -0.04 0.03 -0.03 66 6 0.00 -0.04 0.06 0.00 0.00 0.00 -0.01 -0.05 0.03 67 6 -0.06 0.02 0.03 0.02 0.04 0.03 -0.02 0.12 0.05 68 6 -0.07 -0.09 -0.01 0.05 -0.15 0.05 -0.04 -0.04 -0.03 69 6 -0.05 0.05 0.06 0.03 0.02 0.08 0.01 -0.03 -0.03 70 6 -0.06 -0.03 -0.02 0.02 -0.02 -0.02 0.04 -0.09 -0.04 71 6 0.00 -0.03 0.01 0.00 0.00 0.04 0.00 0.00 -0.10 72 6 -0.02 0.00 -0.02 0.03 0.00 -0.03 0.01 0.01 0.10 73 6 -0.01 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.04 0.04 74 6 0.00 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 -0.05 75 6 0.01 -0.05 -0.03 0.02 -0.04 0.01 -0.05 0.02 0.02 76 6 -0.01 0.00 0.00 0.02 0.02 -0.05 -0.03 0.07 -0.04 77 6 -0.06 -0.04 0.04 0.03 -0.04 -0.06 -0.04 -0.07 -0.02 78 6 -0.03 0.10 0.01 0.04 0.04 -0.03 -0.05 -0.01 0.01 79 6 0.01 -0.05 -0.04 0.00 0.00 -0.07 0.00 0.02 -0.03 80 6 -0.03 -0.03 0.05 0.02 0.07 0.01 0.00 0.03 0.02 81 6 0.01 -0.02 -0.01 0.01 0.03 0.01 0.02 0.02 -0.05 82 6 0.05 0.05 0.06 -0.04 0.02 0.08 -0.01 -0.03 -0.03 83 6 0.00 0.02 -0.08 0.00 -0.12 -0.03 0.00 0.08 0.05 84 6 -0.02 0.03 -0.02 -0.04 0.04 -0.12 -0.01 -0.01 -0.02 85 6 0.02 0.00 -0.02 -0.03 0.00 -0.03 -0.01 0.01 0.10 86 6 0.04 -0.14 0.02 -0.01 0.10 -0.01 0.00 0.13 -0.08 87 6 -0.01 -0.01 0.02 -0.01 -0.01 0.11 0.01 0.00 0.03 88 6 -0.03 0.07 -0.01 0.03 0.05 0.00 0.01 0.08 0.04 89 6 0.02 0.04 -0.12 0.03 -0.05 0.09 -0.02 -0.07 0.13 90 6 -0.04 -0.05 0.03 0.03 -0.02 -0.02 -0.01 0.03 0.05 91 6 0.00 0.00 -0.09 -0.03 -0.04 -0.10 -0.04 0.02 0.18 92 6 0.06 -0.03 -0.02 -0.02 -0.02 -0.02 -0.04 -0.09 -0.04 93 6 0.01 -0.06 0.04 -0.01 0.05 0.01 -0.04 -0.07 0.09 94 6 -0.03 0.05 0.08 -0.03 0.06 0.09 -0.06 -0.11 -0.13 95 6 0.04 -0.04 -0.12 -0.03 0.07 -0.01 -0.02 -0.03 -0.01 96 6 0.02 0.02 -0.06 -0.03 0.02 0.07 0.02 -0.06 -0.04 97 6 0.07 -0.09 -0.01 -0.05 -0.15 0.05 0.04 -0.04 -0.03 98 6 0.00 0.11 0.01 -0.02 0.01 0.04 0.01 0.02 0.03 99 6 0.02 0.05 0.01 -0.02 0.00 0.01 0.00 -0.06 -0.01 100 6 0.02 0.06 0.04 0.00 0.01 0.00 0.00 0.00 -0.01 101 6 0.00 -0.01 -0.04 -0.01 0.01 0.03 -0.01 0.01 0.02 102 6 0.00 0.01 -0.02 -0.01 0.03 -0.07 0.00 0.00 0.03 103 6 -0.01 0.03 0.01 0.01 -0.04 0.01 -0.01 0.02 -0.01 104 6 -0.01 -0.03 -0.02 0.02 0.01 0.01 -0.01 0.10 0.02 105 6 0.01 0.01 -0.01 0.01 -0.04 -0.04 0.01 -0.03 -0.06 106 6 0.00 -0.03 0.03 0.00 0.00 -0.08 0.02 0.00 -0.02 107 6 -0.01 0.00 0.01 0.00 -0.06 0.07 0.00 0.00 -0.05 108 6 -0.01 -0.03 0.05 -0.01 -0.03 0.00 0.00 0.02 0.00 109 6 -0.02 0.02 0.00 0.01 -0.02 0.01 0.01 0.00 -0.02 110 1 0.00 -0.03 0.07 0.04 -0.09 0.11 0.00 0.00 -0.06 111 6 0.02 0.00 0.04 0.02 0.00 0.01 0.03 0.00 0.00 112 1 0.02 -0.02 0.00 0.00 -0.03 -0.11 0.01 -0.01 -0.10 113 6 0.00 0.02 0.01 -0.03 0.02 -0.03 0.03 -0.02 0.00 114 1 0.02 -0.09 0.07 -0.04 0.01 0.00 0.03 0.01 -0.02 115 6 0.04 -0.01 -0.02 -0.05 -0.02 0.00 0.04 -0.04 -0.01 116 1 0.01 0.13 0.03 -0.03 -0.07 0.01 0.07 -0.12 -0.03 117 6 0.04 0.00 -0.01 -0.06 0.01 0.01 0.00 0.04 0.04 118 1 0.01 0.11 0.09 -0.06 -0.01 -0.01 -0.02 0.01 0.07 119 6 0.03 -0.01 0.02 -0.06 0.00 0.05 -0.05 0.00 -0.01 120 1 0.03 0.01 -0.03 -0.06 0.02 0.03 -0.04 -0.02 0.01 121 6 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.05 0.01 -0.01 122 1 0.01 -0.02 -0.04 0.03 0.10 -0.10 -0.05 0.01 0.04 123 6 -0.03 0.03 0.00 0.05 0.01 0.00 -0.04 -0.03 0.01 124 1 0.01 0.12 -0.08 0.03 -0.04 0.04 -0.03 0.10 0.00 125 6 -0.07 -0.04 0.00 0.06 -0.02 -0.01 -0.02 0.00 0.01 126 1 -0.06 0.02 0.01 0.05 -0.06 -0.03 0.02 0.15 0.04 127 6 -0.01 -0.01 -0.02 0.03 0.00 0.01 0.03 0.01 0.01 128 1 -0.04 -0.08 -0.07 0.01 -0.05 -0.06 0.01 -0.06 -0.08 129 6 0.07 -0.04 0.00 -0.06 -0.02 -0.01 0.02 0.00 0.01 130 1 0.06 0.02 0.01 -0.05 -0.06 -0.03 -0.02 0.15 0.04 131 6 -0.03 -0.01 0.02 0.06 0.00 0.05 0.05 0.00 -0.01 132 1 -0.03 0.01 -0.03 0.06 0.02 0.03 0.04 -0.02 0.01 133 6 0.01 -0.01 -0.02 -0.03 0.00 0.01 -0.03 0.01 0.01 134 1 0.04 -0.08 -0.07 -0.01 -0.05 -0.06 -0.01 -0.06 -0.09 135 6 -0.04 0.00 -0.01 0.06 0.01 0.01 0.00 0.04 0.04 136 1 -0.01 0.11 0.09 0.06 -0.01 -0.01 0.02 0.01 0.07 137 6 -0.02 0.00 0.04 -0.02 0.00 0.01 -0.03 0.00 0.00 138 1 -0.02 -0.02 0.00 0.00 -0.03 -0.11 -0.01 -0.01 -0.10 139 6 -0.04 -0.01 -0.02 0.05 -0.02 0.00 -0.04 -0.04 -0.01 140 1 -0.01 0.13 0.03 0.03 -0.07 0.01 -0.07 -0.12 -0.03 141 6 0.02 0.02 0.00 -0.01 -0.02 0.01 -0.01 0.00 -0.02 142 1 0.00 -0.03 0.07 -0.04 -0.09 0.11 0.00 0.00 -0.06 143 6 0.00 0.02 0.01 0.03 0.02 -0.03 -0.03 -0.02 0.00 144 1 -0.02 -0.09 0.07 0.04 0.01 0.00 -0.03 0.00 -0.02 145 6 0.03 0.03 0.00 -0.05 0.01 0.00 0.04 -0.03 0.01 146 1 -0.01 0.12 -0.08 -0.03 -0.04 0.04 0.03 0.10 0.00 147 6 -0.02 0.00 -0.01 0.01 0.02 -0.04 0.05 0.01 -0.01 148 1 -0.01 -0.02 -0.04 -0.03 0.10 -0.10 0.05 0.01 0.04 149 6 0.00 0.04 0.04 0.00 -0.11 -0.07 0.00 -0.03 0.04 150 6 0.00 -0.04 0.03 0.00 0.09 -0.07 0.00 -0.09 0.03 151 1 0.00 0.18 -0.16 0.00 -0.19 0.14 0.00 0.04 -0.07 152 1 0.00 -0.05 -0.14 0.00 0.04 0.16 0.00 -0.11 -0.07 163 164 165 A A A Frequencies -- 710.8329 712.8519 713.8921 Red. masses -- 6.9923 9.5559 7.0629 Frc consts -- 2.0817 2.8610 2.1208 IR Inten -- 0.0029 14.3447 0.0545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.02 -0.02 0.05 0.07 0.03 -0.04 -0.01 2 6 0.01 0.02 0.01 0.07 0.02 -0.04 -0.01 -0.05 -0.07 3 6 0.00 0.00 0.00 0.00 -0.07 0.01 -0.02 0.05 0.05 4 6 -0.01 -0.03 -0.02 0.05 -0.08 0.07 -0.01 0.01 0.08 5 6 0.01 0.02 0.06 0.07 -0.01 -0.02 0.00 0.00 -0.01 6 6 0.00 0.04 -0.04 0.08 -0.01 0.04 -0.01 0.11 -0.10 7 6 -0.02 -0.04 0.05 0.04 -0.02 -0.13 -0.01 0.01 0.03 8 6 -0.02 0.04 0.00 -0.04 0.02 0.01 0.04 0.08 -0.02 9 6 -0.02 0.00 0.02 0.01 0.08 0.00 0.04 -0.13 0.10 10 6 0.01 0.00 0.00 0.00 0.08 0.19 -0.03 0.00 0.00 11 6 0.02 -0.05 0.01 -0.07 -0.04 0.03 -0.04 0.05 -0.01 12 6 0.00 -0.02 0.01 0.02 -0.04 0.02 0.01 0.02 -0.03 13 6 0.01 0.04 -0.02 -0.04 0.01 -0.02 -0.01 0.04 0.00 14 6 0.02 -0.05 0.02 0.00 -0.06 -0.02 -0.02 -0.01 0.00 15 6 0.01 -0.03 -0.05 0.01 -0.09 -0.17 0.01 -0.05 0.01 16 6 -0.02 -0.04 -0.02 -0.05 0.01 -0.04 0.02 0.06 0.03 17 6 -0.01 0.07 0.15 -0.02 -0.02 -0.02 0.04 0.05 0.10 18 6 0.01 -0.04 -0.05 0.04 0.19 0.03 0.02 -0.02 0.03 19 6 0.01 -0.03 0.07 0.05 0.03 -0.07 -0.02 0.00 0.06 20 6 0.00 -0.06 -0.10 0.01 -0.02 0.04 -0.01 -0.03 -0.15 21 6 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.00 0.00 22 6 0.02 -0.01 -0.01 0.07 0.00 0.06 -0.03 -0.01 0.07 23 6 -0.02 -0.04 0.00 0.04 0.02 0.01 0.04 -0.08 0.02 24 6 -0.02 0.00 0.00 0.00 -0.03 -0.03 0.05 0.00 0.00 25 6 0.02 -0.04 -0.03 0.03 -0.03 -0.07 -0.03 0.12 0.07 26 6 0.02 0.05 -0.01 0.07 -0.04 0.03 -0.04 -0.05 0.01 27 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.04 0.05 28 6 0.00 0.02 0.05 0.00 0.04 -0.02 -0.01 -0.01 0.03 29 6 0.00 0.00 -0.06 0.02 0.03 0.00 -0.01 0.00 0.00 30 6 0.00 0.04 -0.04 -0.03 0.02 0.04 -0.02 0.02 -0.04 31 6 0.01 0.01 0.02 0.01 0.02 0.00 -0.01 -0.03 0.03 32 6 -0.02 -0.16 0.03 0.01 -0.02 0.02 0.04 0.02 -0.02 33 6 -0.02 0.01 -0.01 -0.02 0.02 0.04 0.01 -0.05 0.03 34 6 0.03 -0.05 -0.03 0.01 0.05 0.09 -0.05 0.04 0.03 35 6 0.02 0.16 0.01 0.05 0.03 -0.02 -0.02 0.02 0.00 36 6 0.00 0.00 0.00 0.00 0.02 0.02 0.04 0.00 0.00 37 6 -0.01 -0.05 -0.03 -0.01 -0.09 -0.02 0.03 -0.07 -0.07 38 6 0.01 0.02 -0.07 -0.05 0.03 -0.07 -0.02 0.00 -0.06 39 6 0.00 0.00 0.00 0.00 0.06 0.03 -0.03 0.00 0.00 40 6 0.00 -0.04 0.04 -0.08 -0.01 0.04 -0.01 -0.11 0.10 41 6 0.02 0.01 0.01 -0.07 0.00 0.06 -0.03 0.01 -0.07 42 6 -0.01 0.05 -0.03 -0.02 -0.07 0.01 0.03 -0.04 -0.01 43 6 -0.02 0.00 -0.02 -0.01 0.08 0.00 0.04 0.13 -0.10 44 6 0.00 -0.03 0.01 -0.01 0.06 -0.04 -0.03 -0.05 0.01 45 6 0.00 -0.05 0.00 -0.01 0.02 0.02 0.01 -0.01 -0.01 46 6 -0.01 0.04 0.02 0.00 -0.02 0.00 0.02 -0.02 -0.01 47 6 0.01 0.04 0.05 -0.04 -0.01 -0.02 -0.01 0.02 0.00 48 6 0.00 -0.05 -0.03 -0.02 -0.01 0.01 0.00 -0.03 -0.04 49 6 0.00 0.03 -0.13 -0.04 -0.05 0.01 0.00 -0.02 0.07 50 6 0.01 0.02 -0.01 -0.05 -0.01 0.04 -0.01 -0.01 -0.05 51 6 0.01 0.01 -0.01 -0.08 -0.02 0.02 -0.02 -0.03 0.02 52 6 0.00 -0.04 0.13 -0.07 -0.01 -0.07 -0.02 0.01 -0.05 53 6 -0.03 0.08 -0.08 -0.03 -0.01 -0.01 0.06 0.01 -0.01 54 6 0.03 0.05 0.03 -0.01 0.05 0.09 -0.05 -0.04 -0.03 55 6 -0.01 -0.07 -0.15 0.02 -0.02 -0.02 0.04 -0.05 -0.10 56 6 -0.01 0.05 0.03 0.01 -0.09 -0.02 0.03 0.07 0.07 57 6 -0.01 0.03 0.02 -0.05 -0.08 0.07 -0.01 -0.01 -0.08 58 6 0.00 0.06 0.10 -0.01 -0.02 0.04 -0.01 0.03 0.15 59 6 -0.01 -0.02 0.04 0.01 -0.04 -0.01 0.01 0.03 -0.03 60 6 -0.02 0.04 -0.05 -0.04 -0.02 -0.13 -0.01 -0.01 -0.03 61 6 -0.01 -0.06 0.03 0.00 -0.02 -0.03 -0.01 -0.03 0.02 62 6 0.01 0.01 -0.05 -0.01 0.05 0.03 0.01 0.00 -0.02 63 6 -0.01 0.02 -0.04 -0.01 -0.04 -0.01 0.01 -0.03 0.03 64 6 -0.01 -0.01 0.02 -0.02 -0.01 0.08 0.02 0.01 -0.04 65 6 -0.01 -0.05 0.03 0.02 -0.07 0.01 0.03 0.04 0.01 66 6 -0.01 0.06 -0.03 0.00 -0.02 -0.03 -0.01 0.03 -0.02 67 6 0.02 0.04 0.03 -0.03 -0.03 -0.07 -0.03 -0.12 -0.07 68 6 0.01 0.04 0.02 -0.01 0.02 -0.01 0.00 0.05 0.01 69 6 -0.01 0.01 -0.01 0.05 -0.01 0.00 0.02 -0.03 -0.05 70 6 0.00 -0.06 -0.06 0.00 0.08 -0.01 0.00 0.10 0.07 71 6 0.02 0.00 0.00 0.00 0.12 -0.04 0.00 0.00 0.00 72 6 0.00 0.04 0.09 0.03 0.02 -0.02 0.02 -0.01 -0.01 73 6 0.01 -0.01 0.01 0.08 -0.02 0.02 -0.02 0.03 -0.02 74 6 0.01 0.00 0.00 0.00 0.07 0.09 -0.03 0.00 0.00 75 6 -0.02 0.16 -0.03 -0.01 -0.02 0.02 0.04 -0.02 0.02 76 6 -0.03 -0.08 0.08 0.03 -0.01 -0.01 0.06 -0.01 0.01 77 6 0.01 0.03 0.05 -0.01 -0.09 -0.17 0.01 0.05 -0.01 78 6 0.02 -0.16 -0.01 -0.05 0.03 -0.02 -0.02 -0.02 0.00 79 6 0.01 -0.02 -0.01 -0.07 0.02 -0.04 -0.01 0.05 0.07 80 6 0.01 0.04 0.05 -0.04 0.19 0.03 0.02 0.02 -0.03 81 6 0.01 -0.02 -0.06 -0.07 -0.01 -0.02 0.00 0.00 0.01 82 6 -0.01 -0.01 0.01 -0.05 -0.01 0.00 0.02 0.03 0.05 83 6 -0.01 0.00 0.00 0.00 -0.19 0.00 0.01 0.00 0.00 84 6 0.00 -0.03 0.13 0.04 -0.05 0.01 0.00 0.02 -0.07 85 6 0.00 -0.04 -0.09 -0.03 0.02 -0.02 0.02 0.01 0.01 86 6 0.00 -0.04 0.04 0.03 0.02 0.04 -0.02 -0.02 0.04 87 6 0.00 0.04 -0.13 0.07 -0.01 -0.07 -0.02 -0.01 0.05 88 6 0.01 -0.04 0.02 0.04 0.01 -0.02 -0.01 -0.04 0.00 89 6 -0.02 -0.01 0.01 0.02 0.02 0.04 0.01 0.05 -0.03 90 6 -0.02 0.04 0.02 0.05 0.01 -0.04 0.02 -0.06 -0.03 91 6 0.01 -0.04 -0.06 0.04 -0.01 -0.02 -0.01 -0.02 0.00 92 6 0.00 0.06 0.06 0.00 0.08 -0.01 0.00 -0.10 -0.07 93 6 0.00 -0.02 -0.05 0.00 0.04 -0.02 -0.01 0.01 -0.03 94 6 0.01 -0.02 0.01 0.05 -0.01 0.04 -0.01 0.01 0.05 95 6 0.01 -0.01 -0.02 -0.01 0.02 0.00 -0.01 0.03 -0.03 96 6 0.00 0.05 0.00 0.01 0.02 0.02 0.01 0.01 0.01 97 6 0.01 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.05 -0.01 98 6 0.00 0.05 0.03 0.02 -0.01 0.01 0.00 0.03 0.04 99 6 -0.02 -0.05 -0.02 0.02 0.05 0.07 0.03 0.04 0.01 100 6 0.00 0.00 0.00 0.00 -0.07 0.01 -0.02 -0.05 -0.05 101 6 0.01 -0.01 0.05 0.01 0.05 0.03 0.01 0.00 0.02 102 6 -0.01 0.01 -0.02 0.02 -0.01 0.08 0.02 -0.01 0.04 103 6 0.00 0.03 -0.01 0.01 0.06 -0.04 -0.03 0.05 -0.01 104 6 -0.01 -0.04 -0.02 0.00 -0.02 0.00 0.02 0.02 0.01 105 6 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.04 -0.05 106 6 0.00 0.00 0.06 -0.02 0.03 0.00 -0.01 0.00 0.00 107 6 0.00 0.02 -0.01 -0.02 -0.04 0.02 0.01 -0.02 0.03 108 6 0.02 0.05 -0.02 0.00 -0.06 -0.02 -0.02 0.01 0.00 109 6 0.02 -0.02 0.02 -0.04 0.01 -0.04 0.02 -0.01 0.01 110 1 -0.02 0.11 -0.15 -0.06 -0.07 -0.03 0.05 0.00 0.08 111 6 0.00 -0.01 0.00 -0.09 0.00 -0.01 0.03 0.01 0.03 112 1 0.03 0.02 0.15 -0.06 -0.03 0.04 0.03 -0.05 -0.07 113 6 0.02 -0.02 0.01 0.00 -0.03 -0.01 -0.05 0.01 -0.01 114 1 -0.01 0.17 -0.12 0.03 -0.14 0.03 -0.07 0.02 0.04 115 6 -0.02 0.01 0.02 0.02 -0.01 0.03 0.02 0.04 0.00 116 1 0.00 -0.19 -0.08 0.00 0.10 0.06 0.04 -0.04 -0.02 117 6 -0.01 0.02 0.03 0.04 -0.03 0.01 -0.01 0.00 -0.01 118 1 0.02 -0.13 -0.10 0.02 0.00 0.06 0.01 -0.08 -0.07 119 6 -0.01 0.01 0.00 0.03 0.02 0.01 0.01 0.00 -0.03 120 1 -0.03 0.00 0.13 0.03 0.01 0.04 -0.03 -0.01 0.15 121 6 0.00 0.02 -0.03 0.03 0.01 0.00 0.03 0.00 -0.01 122 1 -0.01 0.00 0.07 0.04 0.02 0.04 0.00 -0.07 0.16 123 6 0.05 0.02 0.00 0.05 0.02 -0.01 -0.06 -0.02 -0.01 124 1 0.07 0.03 -0.03 0.04 0.04 0.00 -0.05 0.19 -0.01 125 6 -0.03 -0.02 0.01 0.01 -0.03 0.00 0.03 -0.03 -0.02 126 1 -0.06 -0.06 -0.05 -0.04 -0.06 -0.08 0.09 0.19 0.04 127 6 -0.01 -0.02 -0.02 -0.06 0.01 0.01 -0.04 0.01 0.00 128 1 0.01 0.04 0.10 -0.01 0.12 0.03 -0.08 -0.11 -0.13 129 6 -0.03 0.02 -0.01 -0.01 -0.03 0.00 0.03 0.03 0.02 130 1 -0.06 0.06 0.05 0.04 -0.06 -0.08 0.09 -0.19 -0.04 131 6 -0.01 -0.01 0.00 -0.03 0.02 0.01 0.01 0.00 0.03 132 1 -0.03 0.00 -0.13 -0.03 0.01 0.04 -0.03 0.01 -0.15 133 6 -0.01 0.02 0.02 0.06 0.01 0.01 -0.04 -0.01 0.00 134 1 0.01 -0.04 -0.10 0.01 0.12 0.03 -0.08 0.11 0.13 135 6 -0.01 -0.02 -0.03 -0.04 -0.03 0.01 -0.01 0.00 0.01 136 1 0.02 0.13 0.10 -0.02 0.00 0.06 0.01 0.08 0.07 137 6 0.00 0.01 0.00 0.09 0.00 -0.01 0.03 -0.01 -0.03 138 1 0.03 -0.02 -0.15 0.06 -0.03 0.04 0.03 0.05 0.07 139 6 -0.02 -0.01 -0.02 -0.02 -0.01 0.03 0.02 -0.04 0.00 140 1 0.00 0.19 0.08 0.00 0.10 0.06 0.04 0.04 0.02 141 6 0.02 0.02 -0.02 0.04 0.01 -0.04 0.02 0.01 -0.01 142 1 -0.02 -0.11 0.15 0.06 -0.07 -0.03 0.05 0.00 -0.08 143 6 0.02 0.02 -0.01 0.00 -0.03 -0.01 -0.05 -0.01 0.01 144 1 -0.01 -0.17 0.12 -0.03 -0.14 0.03 -0.07 -0.02 -0.04 145 6 0.05 -0.02 0.00 -0.05 0.02 -0.01 -0.06 0.02 0.01 146 1 0.07 -0.03 0.03 -0.04 0.04 0.00 -0.05 -0.19 0.01 147 6 0.00 -0.02 0.03 -0.03 0.01 0.00 0.03 0.00 0.01 148 1 -0.01 0.00 -0.07 -0.04 0.02 0.04 0.00 0.07 -0.16 149 6 -0.04 0.00 0.00 0.00 0.05 -0.04 0.06 0.00 0.00 150 6 0.03 0.00 0.00 0.00 -0.11 0.07 -0.06 0.00 0.00 151 1 0.01 0.00 0.00 0.00 0.09 -0.13 -0.14 0.00 0.00 152 1 0.03 0.00 0.00 0.00 -0.07 -0.08 -0.02 0.00 0.00 166 167 168 A A A Frequencies -- 714.8941 717.9973 720.5808 Red. masses -- 7.4636 8.0222 9.4502 Frc consts -- 2.2474 2.4366 2.8911 IR Inten -- 0.0345 59.4463 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.04 0.02 2 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.01 0.00 0.04 3 6 0.03 -0.02 0.00 0.00 -0.01 -0.06 0.04 -0.05 -0.03 4 6 -0.01 -0.02 0.00 0.00 0.07 -0.05 0.04 0.03 -0.12 5 6 0.00 0.00 -0.01 -0.03 0.03 -0.03 -0.01 -0.02 -0.03 6 6 0.01 0.06 -0.04 0.03 -0.03 -0.02 -0.07 0.11 -0.12 7 6 -0.01 0.00 -0.01 0.05 -0.01 0.13 -0.04 -0.03 0.12 8 6 -0.09 0.02 0.02 0.05 -0.01 -0.04 0.07 0.07 -0.01 9 6 -0.07 -0.04 0.05 0.06 -0.01 -0.07 0.04 -0.11 0.06 10 6 0.09 0.00 0.00 0.00 0.12 0.05 0.01 0.00 0.00 11 6 0.08 0.05 0.01 0.03 -0.02 -0.01 0.02 -0.02 0.00 12 6 -0.04 0.03 -0.03 0.01 0.02 0.01 0.04 -0.01 -0.01 13 6 0.02 0.02 -0.05 0.01 0.05 0.03 -0.01 0.00 0.01 14 6 0.06 -0.02 0.00 0.04 -0.01 0.06 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.05 0.00 -0.11 -0.04 0.02 -0.04 -0.02 16 6 -0.05 0.01 -0.04 0.01 0.01 0.01 0.00 -0.02 0.01 17 6 -0.06 0.00 0.03 0.00 -0.01 -0.11 -0.06 -0.08 -0.12 18 6 -0.02 0.04 -0.01 -0.01 0.06 0.03 -0.03 0.05 0.05 19 6 0.04 -0.02 -0.03 -0.02 0.00 0.00 0.10 0.03 -0.14 20 6 0.00 -0.03 0.02 0.00 0.07 0.06 0.08 0.04 0.16 21 6 0.05 0.00 0.00 0.00 -0.04 0.03 -0.11 0.00 0.00 22 6 0.06 -0.03 0.03 0.01 -0.01 -0.01 -0.09 -0.04 0.15 23 6 -0.09 -0.02 -0.02 -0.05 -0.01 -0.04 0.07 -0.07 0.01 24 6 -0.08 0.00 0.00 0.00 0.01 -0.02 0.07 0.00 0.00 25 6 0.08 0.10 0.06 -0.02 0.00 0.03 -0.01 0.00 -0.01 26 6 0.08 -0.05 -0.01 -0.03 -0.02 -0.01 0.02 0.02 0.00 27 6 0.04 0.00 0.00 0.00 0.03 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0.04 -0.01 0.00 -0.02 0.03 -0.08 76 6 0.05 -0.05 0.07 0.03 0.02 0.00 -0.03 -0.07 0.01 77 6 0.01 0.03 0.03 0.02 -0.04 0.00 -0.01 0.06 0.01 78 6 -0.03 -0.14 0.07 0.03 0.03 0.01 0.01 -0.03 -0.07 79 6 -0.03 0.01 0.02 0.01 0.00 0.01 0.02 0.02 0.00 80 6 0.01 -0.04 -0.07 -0.01 0.00 0.03 0.01 0.01 0.01 81 6 -0.02 0.03 0.00 -0.03 0.00 0.01 0.03 0.00 0.00 82 6 -0.03 -0.04 0.01 -0.10 0.06 0.09 0.00 -0.06 -0.16 83 6 0.00 0.06 0.09 -0.10 0.00 0.00 0.00 0.09 0.08 84 6 -0.07 -0.09 0.03 0.09 -0.01 0.10 0.01 0.06 -0.05 85 6 -0.05 -0.10 -0.05 0.10 -0.01 -0.09 0.02 0.06 0.09 86 6 0.01 -0.01 -0.03 -0.04 -0.02 0.00 0.01 -0.02 0.04 87 6 0.00 -0.05 -0.09 -0.06 0.03 -0.05 0.01 0.05 0.02 88 6 0.03 -0.05 0.05 0.00 0.02 -0.01 0.00 0.02 0.02 89 6 0.02 0.04 0.00 0.01 -0.01 -0.01 0.01 -0.03 0.02 90 6 0.01 0.02 0.04 0.00 0.03 0.00 0.00 -0.04 0.01 91 6 -0.01 -0.01 -0.07 -0.04 0.02 0.10 0.01 -0.08 -0.09 92 6 0.01 0.11 0.03 -0.09 -0.10 -0.09 -0.01 0.07 0.08 93 6 0.00 -0.03 -0.05 -0.02 0.02 -0.03 -0.02 -0.02 0.00 94 6 -0.03 0.02 0.11 0.04 -0.05 -0.08 -0.02 0.00 0.06 95 6 0.02 -0.02 -0.01 0.01 0.00 0.05 -0.01 0.00 -0.06 96 6 -0.04 0.05 0.01 0.00 -0.02 -0.01 0.04 -0.02 -0.01 97 6 -0.01 -0.09 0.00 0.02 -0.06 -0.01 0.02 0.01 -0.02 98 6 -0.04 0.02 0.01 0.02 0.02 0.02 0.04 0.07 0.04 99 6 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 -0.02 -0.01 100 6 -0.02 -0.05 0.01 0.04 -0.02 -0.02 0.01 0.00 -0.03 101 6 -0.02 0.05 -0.04 -0.04 0.02 0.03 0.00 -0.03 0.04 102 6 0.01 0.04 0.03 0.02 0.02 -0.01 -0.01 -0.03 -0.04 103 6 0.01 -0.07 -0.04 -0.01 -0.05 0.01 -0.02 0.05 0.05 104 6 -0.01 0.03 -0.05 -0.04 0.05 0.01 0.01 -0.05 0.04 105 6 -0.01 -0.02 0.04 0.04 -0.02 -0.06 0.03 0.02 -0.06 106 6 0.00 -0.04 -0.01 -0.05 0.03 0.04 0.00 0.03 0.03 107 6 0.01 0.00 0.02 0.05 0.03 -0.02 -0.02 -0.03 0.00 108 6 0.00 0.06 -0.04 -0.01 -0.03 0.02 -0.01 0.03 -0.01 109 6 0.01 0.00 0.01 0.03 0.01 -0.03 -0.03 -0.01 -0.01 110 1 0.00 -0.06 0.01 0.04 0.03 -0.02 0.00 -0.03 0.07 111 6 0.01 0.00 0.00 -0.05 -0.01 0.03 0.02 0.02 -0.01 112 1 0.02 -0.04 -0.02 -0.08 0.05 0.05 0.00 0.05 -0.05 113 6 0.01 0.01 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.01 114 1 -0.02 0.02 0.05 0.00 -0.04 0.03 0.01 -0.10 -0.02 115 6 -0.02 -0.01 0.00 -0.05 0.00 0.00 0.03 0.00 -0.02 116 1 0.00 0.04 0.08 -0.10 0.12 -0.03 -0.01 0.11 -0.02 117 6 -0.01 -0.02 0.00 0.07 -0.01 -0.01 0.01 0.01 -0.03 118 1 0.00 0.06 0.01 0.11 0.08 -0.04 -0.03 0.05 0.08 119 6 0.00 0.02 0.02 -0.08 -0.01 0.00 -0.02 -0.03 0.01 120 1 0.01 0.06 -0.11 -0.13 0.08 0.00 0.00 -0.04 -0.08 121 6 -0.02 0.02 0.02 0.07 -0.01 0.00 0.01 -0.03 0.00 122 1 -0.01 0.06 -0.11 0.12 0.08 0.01 0.04 0.03 -0.10 123 6 0.00 -0.03 -0.02 -0.03 0.00 -0.01 0.01 0.01 0.03 124 1 -0.03 -0.12 0.02 -0.04 0.02 0.00 0.00 -0.06 0.04 125 6 0.03 0.04 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.03 126 1 0.01 0.01 -0.05 -0.01 0.03 0.01 -0.02 -0.04 0.03 127 6 0.02 -0.02 0.01 0.06 -0.03 -0.02 0.02 0.02 -0.01 128 1 0.04 0.00 -0.05 0.09 0.02 -0.03 0.01 0.00 -0.02 129 6 -0.03 0.04 -0.02 -0.01 0.00 0.00 0.01 0.01 0.03 130 1 -0.01 0.01 -0.05 -0.01 -0.03 -0.01 0.02 -0.04 0.03 131 6 0.00 0.02 0.02 -0.08 0.01 0.00 0.02 -0.03 0.01 132 1 -0.01 0.06 -0.11 -0.13 -0.08 0.00 0.00 -0.04 -0.08 133 6 -0.02 -0.02 0.01 0.06 0.03 0.02 -0.02 0.02 -0.01 134 1 -0.04 0.00 -0.05 0.09 -0.02 0.03 -0.01 0.00 -0.02 135 6 0.01 -0.02 0.00 0.07 0.01 0.01 -0.01 0.01 -0.03 136 1 0.00 0.06 0.01 0.11 -0.08 0.04 0.03 0.05 0.08 137 6 -0.01 0.00 0.00 -0.05 0.01 -0.03 -0.02 0.02 -0.01 138 1 -0.02 -0.04 -0.02 -0.08 -0.05 -0.05 0.00 0.05 -0.05 139 6 0.02 -0.01 0.00 -0.05 0.00 0.00 -0.03 0.00 -0.02 140 1 0.00 0.04 0.08 -0.10 -0.12 0.03 0.01 0.11 -0.02 141 6 -0.01 0.00 0.01 0.03 -0.01 0.03 0.03 -0.01 -0.01 142 1 0.00 -0.06 0.01 0.04 -0.03 0.02 0.00 -0.03 0.07 143 6 -0.01 0.01 -0.01 0.00 0.02 0.00 0.03 0.00 -0.01 144 1 0.02 0.02 0.05 0.00 0.04 -0.03 -0.01 -0.10 -0.02 145 6 0.00 -0.03 -0.02 -0.03 0.00 0.01 -0.01 0.01 0.03 146 1 0.03 -0.12 0.02 -0.04 -0.02 0.00 0.00 -0.06 0.04 147 6 0.02 0.02 0.02 0.07 0.01 0.00 -0.01 -0.03 0.00 148 1 0.01 0.06 -0.11 0.12 -0.08 -0.01 -0.04 0.03 -0.10 149 6 0.00 0.09 -0.04 0.03 0.00 0.00 0.00 0.08 0.00 150 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 -0.07 0.02 151 1 0.00 0.19 -0.22 -0.03 0.00 0.00 0.00 0.15 -0.23 152 1 0.00 0.01 -0.17 -0.03 0.00 0.00 0.00 -0.02 -0.19 172 173 174 A A A Frequencies -- 727.6150 730.0532 731.0712 Red. masses -- 8.9172 9.0910 9.4560 Frc consts -- 2.7815 2.8548 2.9777 IR Inten -- 22.4295 0.2219 0.1481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.01 2 6 -0.03 -0.01 -0.01 0.03 0.00 -0.04 0.01 0.04 -0.02 3 6 0.00 0.01 -0.01 0.04 0.03 0.04 -0.01 -0.02 -0.04 4 6 -0.01 0.02 -0.07 0.01 0.02 0.07 0.00 0.00 0.09 5 6 -0.02 0.00 0.03 -0.02 0.02 0.00 -0.01 0.01 -0.09 6 6 0.00 0.03 -0.02 -0.07 -0.02 0.02 0.00 -0.04 0.04 7 6 0.02 0.02 0.01 -0.04 0.05 -0.05 -0.01 0.00 -0.01 8 6 -0.01 0.16 -0.01 0.03 0.10 0.01 0.00 -0.10 0.00 9 6 -0.01 -0.06 0.06 0.00 -0.05 0.05 0.01 0.07 -0.05 10 6 0.00 0.13 0.07 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.01 -0.18 0.02 0.00 -0.14 0.01 -0.01 0.08 -0.02 12 6 0.02 -0.03 0.01 0.02 0.01 0.00 -0.01 0.03 -0.03 13 6 0.00 -0.03 0.03 -0.01 -0.04 -0.02 -0.01 0.06 0.02 14 6 0.01 0.07 -0.03 0.00 0.00 -0.03 0.01 -0.03 0.02 15 6 0.00 0.06 0.02 -0.02 0.07 -0.03 0.02 -0.16 -0.08 16 6 0.00 0.00 0.02 -0.03 0.00 -0.04 0.01 0.06 0.02 17 6 -0.04 -0.07 -0.03 -0.04 0.05 0.11 0.01 -0.03 -0.08 18 6 -0.03 0.01 0.02 0.00 0.02 -0.05 0.01 0.10 0.06 19 6 0.01 -0.03 -0.15 0.09 -0.06 0.09 0.03 -0.01 0.03 20 6 -0.01 -0.02 0.11 0.07 -0.06 -0.10 0.02 -0.01 -0.02 21 6 0.00 0.02 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.06 0.04 -0.05 -0.02 -0.09 0.01 0.01 -0.05 23 6 0.01 0.16 -0.01 0.03 -0.10 -0.01 0.00 0.10 0.00 24 6 0.00 -0.08 0.05 0.05 0.00 0.00 -0.01 0.00 0.00 25 6 -0.02 0.08 0.06 0.00 -0.14 -0.06 -0.01 0.05 0.03 26 6 -0.01 -0.18 0.02 0.00 0.14 -0.01 -0.01 -0.08 0.02 27 6 -0.03 0.02 -0.04 0.02 -0.05 -0.05 0.03 -0.02 0.01 28 6 0.02 0.00 0.02 -0.03 0.05 -0.01 0.00 0.00 0.06 29 6 0.00 0.03 0.02 -0.02 0.00 0.02 -0.02 -0.01 -0.03 30 6 0.01 -0.02 0.05 0.02 0.00 0.04 0.01 0.12 -0.09 31 6 0.02 0.02 -0.06 0.02 0.04 0.04 0.01 0.00 0.07 32 6 0.02 0.06 -0.09 0.00 0.03 0.02 0.00 0.02 0.01 33 6 -0.01 -0.02 0.02 0.01 0.01 0.02 0.00 -0.10 0.11 34 6 -0.04 0.05 0.01 0.02 0.04 0.02 -0.01 -0.06 -0.07 35 6 -0.01 -0.08 -0.07 0.02 -0.10 -0.02 -0.01 0.10 0.00 36 6 0.00 -0.05 -0.09 -0.07 0.00 0.00 -0.03 0.00 0.00 37 6 -0.05 0.03 0.05 -0.07 -0.06 -0.05 -0.01 0.10 0.04 38 6 -0.01 -0.03 -0.15 0.09 0.06 -0.09 0.03 0.01 -0.03 39 6 0.00 0.03 0.20 0.07 0.00 0.00 0.01 0.00 0.00 40 6 0.00 0.03 -0.02 -0.07 0.02 -0.02 0.00 0.04 -0.04 41 6 -0.02 -0.06 0.04 -0.05 0.02 0.09 0.01 -0.01 0.05 42 6 -0.01 0.07 -0.03 0.02 -0.09 0.03 0.01 0.05 0.00 43 6 0.01 -0.06 0.06 0.00 0.05 -0.05 0.01 -0.07 0.05 44 6 0.01 0.04 0.04 -0.02 0.01 0.00 -0.01 0.05 -0.04 45 6 -0.03 0.03 0.01 0.00 -0.03 0.01 0.01 -0.07 0.00 46 6 -0.01 -0.06 0.03 -0.02 0.06 0.02 0.00 0.06 0.00 47 6 0.01 -0.03 -0.03 -0.02 0.05 0.02 -0.01 0.06 0.13 48 6 -0.03 0.04 0.00 0.01 0.01 0.03 0.00 -0.05 0.01 49 6 0.00 0.04 0.05 0.04 -0.03 0.12 0.03 -0.03 0.10 50 6 0.02 -0.01 0.00 -0.01 0.03 -0.07 0.01 -0.05 -0.17 51 6 0.02 -0.05 0.03 -0.06 0.00 0.02 0.00 0.06 -0.03 52 6 0.00 0.05 -0.03 -0.01 0.02 -0.08 0.00 0.00 0.05 53 6 0.03 -0.08 0.01 -0.02 -0.01 0.03 -0.01 -0.03 0.05 54 6 0.04 0.05 0.01 0.02 -0.04 -0.02 -0.01 0.06 0.07 55 6 0.04 -0.07 -0.03 -0.04 -0.05 -0.11 0.01 0.03 0.08 56 6 0.05 0.03 0.05 -0.07 0.06 0.05 -0.01 -0.10 -0.04 57 6 0.01 0.02 -0.07 0.01 -0.02 -0.07 0.00 0.00 -0.09 58 6 0.01 -0.02 0.11 0.07 0.06 0.10 0.02 0.01 0.02 59 6 -0.04 0.01 0.01 0.01 0.06 -0.03 -0.01 -0.01 0.07 60 6 -0.02 0.02 0.01 -0.04 -0.05 0.05 -0.01 0.00 0.01 61 6 -0.04 -0.02 0.04 0.00 0.01 0.02 0.00 0.07 0.01 62 6 0.00 -0.03 0.02 -0.05 -0.01 -0.01 -0.01 0.00 0.07 63 6 0.04 0.01 0.01 0.01 -0.06 0.03 -0.01 0.01 -0.07 64 6 0.01 -0.02 -0.04 0.04 -0.01 -0.03 0.01 -0.04 0.06 65 6 0.01 0.07 -0.03 0.02 0.09 -0.03 0.01 -0.05 0.00 66 6 0.04 -0.02 0.04 0.00 -0.01 -0.02 0.00 -0.07 -0.01 67 6 0.02 0.08 0.06 0.00 0.14 0.06 -0.01 -0.05 -0.03 68 6 -0.01 -0.09 -0.03 0.00 -0.08 -0.01 0.01 0.12 0.01 69 6 0.01 0.05 0.02 0.00 0.05 0.14 -0.02 0.03 0.11 70 6 0.03 -0.01 -0.01 -0.03 -0.11 -0.11 -0.03 -0.07 -0.04 71 6 0.00 0.00 0.17 0.04 0.00 0.00 0.02 0.00 0.00 72 6 0.00 0.02 -0.10 0.06 -0.06 -0.10 0.04 -0.05 -0.11 73 6 -0.02 -0.05 0.03 -0.06 0.00 -0.02 0.00 -0.06 0.03 74 6 0.00 0.03 -0.10 -0.07 0.00 0.00 -0.02 0.00 0.00 75 6 -0.02 0.06 -0.09 0.00 -0.03 -0.02 0.00 -0.02 -0.01 76 6 -0.03 -0.08 0.01 -0.02 0.01 -0.03 -0.01 0.03 -0.05 77 6 0.00 0.06 0.02 -0.02 -0.07 0.03 0.02 0.16 0.08 78 6 0.01 -0.08 -0.07 0.02 0.10 0.02 -0.01 -0.10 0.00 79 6 0.03 -0.01 -0.01 0.03 0.00 0.04 0.01 -0.04 0.02 80 6 0.03 0.01 0.02 0.00 -0.02 0.05 0.01 -0.10 -0.06 81 6 0.02 0.00 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.09 82 6 -0.01 0.05 0.02 0.00 -0.05 -0.14 -0.02 -0.03 -0.11 83 6 0.00 -0.08 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 84 6 0.00 0.04 0.05 0.04 0.03 -0.12 0.03 0.03 -0.10 85 6 0.00 0.02 -0.10 0.06 0.06 0.10 0.04 0.05 0.11 86 6 -0.01 -0.02 0.05 0.02 0.00 -0.04 0.01 -0.12 0.09 87 6 0.00 0.05 -0.03 -0.01 -0.02 0.08 0.00 0.00 -0.05 88 6 0.00 -0.03 0.03 -0.01 0.04 0.02 -0.01 -0.06 -0.02 89 6 0.01 -0.02 0.02 0.01 -0.01 -0.02 0.00 0.10 -0.11 90 6 0.00 0.00 0.02 -0.03 0.00 0.04 0.01 -0.06 -0.02 91 6 -0.01 -0.03 -0.03 -0.02 -0.05 -0.02 -0.01 -0.06 -0.13 92 6 -0.03 -0.01 -0.01 -0.03 0.11 0.11 -0.03 0.07 0.04 93 6 -0.02 0.00 0.02 -0.03 -0.05 0.01 0.00 0.00 -0.06 94 6 -0.02 -0.01 0.00 -0.01 -0.03 0.07 0.01 0.05 0.17 95 6 -0.02 0.02 -0.06 0.02 -0.04 -0.04 0.01 0.00 -0.07 96 6 0.03 0.03 0.01 0.00 0.03 -0.01 0.01 0.07 0.00 97 6 0.01 -0.09 -0.03 0.00 0.08 0.01 0.01 -0.12 -0.01 98 6 0.03 0.04 0.00 0.01 -0.01 -0.03 0.00 0.05 -0.01 99 6 0.01 -0.06 -0.01 -0.01 0.01 -0.01 0.01 0.03 0.01 100 6 0.00 0.01 -0.01 0.04 -0.03 -0.04 -0.01 0.02 0.04 101 6 0.00 -0.03 0.02 -0.05 0.01 0.01 -0.01 0.00 -0.07 102 6 -0.01 -0.02 -0.04 0.04 0.01 0.03 0.01 0.04 -0.06 103 6 -0.01 0.04 0.04 -0.02 -0.01 0.00 -0.01 -0.05 0.04 104 6 0.01 -0.06 0.03 -0.02 -0.06 -0.02 0.00 -0.06 0.00 105 6 0.03 0.02 -0.04 0.02 0.05 0.05 0.03 0.02 -0.01 106 6 0.00 0.03 0.02 -0.02 0.00 -0.02 -0.02 0.01 0.03 107 6 -0.02 -0.03 0.01 0.02 -0.01 0.00 -0.01 -0.03 0.03 108 6 -0.01 0.07 -0.03 0.00 0.00 0.03 0.01 0.03 -0.02 109 6 -0.02 -0.01 -0.01 0.05 -0.01 -0.01 0.00 0.02 -0.04 110 1 0.01 -0.03 0.08 0.07 0.07 -0.02 -0.01 0.02 -0.05 111 6 0.03 0.03 0.00 -0.08 -0.01 0.04 -0.02 -0.01 -0.02 112 1 0.00 0.05 -0.08 -0.11 0.05 0.01 -0.04 0.00 -0.06 113 6 -0.03 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.04 0.01 114 1 0.01 -0.07 -0.01 -0.05 0.06 -0.01 0.00 -0.05 0.02 115 6 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 116 1 -0.02 0.08 -0.01 -0.02 0.01 0.01 0.01 -0.06 -0.01 117 6 -0.01 0.00 -0.02 0.02 0.01 0.03 0.02 0.02 0.03 118 1 -0.04 0.04 0.06 0.01 0.08 0.08 0.04 -0.02 -0.02 119 6 -0.04 -0.03 0.02 -0.04 -0.01 0.00 -0.03 0.00 -0.03 120 1 0.00 -0.04 -0.10 -0.05 0.04 -0.12 -0.07 0.00 0.12 121 6 0.00 -0.03 0.00 0.04 -0.02 0.02 -0.01 0.01 -0.02 122 1 0.04 0.04 -0.12 0.07 0.05 -0.06 -0.03 -0.04 0.14 123 6 0.01 -0.01 0.02 0.02 -0.02 0.01 0.00 -0.02 0.01 124 1 -0.01 -0.10 0.05 0.03 0.04 0.00 0.03 0.13 -0.02 125 6 0.00 0.03 0.02 0.00 0.00 0.01 0.01 -0.02 -0.01 126 1 0.00 -0.02 0.03 -0.01 0.09 -0.02 0.04 0.11 0.01 127 6 0.03 0.02 -0.01 0.04 -0.02 -0.01 0.00 0.02 0.03 128 1 0.01 -0.02 -0.06 0.07 0.02 -0.09 0.00 0.02 0.01 129 6 0.00 0.03 0.02 0.00 0.00 -0.01 0.01 0.02 0.01 130 1 0.00 -0.02 0.03 -0.01 -0.09 0.02 0.04 -0.11 -0.01 131 6 0.04 -0.03 0.02 -0.04 0.01 0.00 -0.03 0.00 0.03 132 1 0.00 -0.04 -0.10 -0.05 -0.04 0.12 -0.07 0.00 -0.12 133 6 -0.03 0.02 -0.01 0.04 0.02 0.01 0.00 -0.02 -0.03 134 1 -0.01 -0.02 -0.06 0.07 -0.02 0.09 0.00 -0.02 -0.01 135 6 0.01 0.00 -0.02 0.02 -0.01 -0.03 0.02 -0.02 -0.03 136 1 0.04 0.04 0.06 0.01 -0.08 -0.08 0.04 0.02 0.02 137 6 -0.04 0.03 0.00 -0.08 0.01 -0.04 -0.02 0.01 0.02 138 1 0.00 0.05 -0.08 -0.11 -0.05 -0.01 -0.04 0.00 0.06 139 6 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.01 0.00 140 1 0.02 0.08 -0.01 -0.02 -0.01 -0.01 0.01 0.06 0.01 141 6 0.02 -0.01 -0.01 0.05 0.01 0.01 0.00 -0.02 0.04 142 1 -0.01 -0.03 0.08 0.07 -0.07 0.02 -0.01 -0.02 0.05 143 6 0.03 0.01 -0.01 -0.02 0.01 0.00 0.00 0.04 -0.01 144 1 -0.01 -0.07 -0.01 -0.05 -0.06 0.01 0.00 0.05 -0.02 145 6 -0.01 -0.01 0.02 0.02 0.02 -0.01 0.00 0.02 -0.01 146 1 0.01 -0.10 0.05 0.03 -0.04 0.00 0.03 -0.13 0.02 147 6 0.00 -0.03 0.00 0.03 0.02 -0.02 -0.01 -0.01 0.02 148 1 -0.04 0.04 -0.12 0.07 -0.05 0.06 -0.03 0.04 -0.14 149 6 0.00 0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 150 6 0.00 -0.04 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 151 1 0.00 0.17 -0.22 0.25 0.00 0.00 -0.20 0.00 0.00 152 1 0.00 -0.01 -0.18 0.08 0.00 0.00 -0.08 0.00 0.00 175 176 177 A A A Frequencies -- 732.2789 732.9910 734.0705 Red. masses -- 10.3253 8.2791 8.8407 Frc consts -- 3.2622 2.6208 2.8068 IR Inten -- 0.0333 12.0835 1.0612 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 -0.04 -0.04 0.05 0.00 -0.06 -0.01 2 6 0.00 -0.04 -0.03 0.00 0.00 -0.07 0.03 0.06 -0.01 3 6 -0.02 0.02 0.03 -0.03 -0.02 -0.01 0.00 -0.02 -0.01 4 6 0.02 -0.06 0.12 -0.05 0.01 -0.12 -0.02 -0.01 -0.08 5 6 0.02 -0.05 -0.05 0.01 0.07 0.10 0.01 0.07 0.02 6 6 -0.03 -0.02 -0.01 0.01 0.12 -0.02 -0.02 0.08 -0.04 7 6 -0.03 0.00 -0.14 -0.03 -0.03 0.07 -0.06 -0.06 0.07 8 6 -0.01 0.08 0.03 0.01 0.02 0.00 -0.02 -0.06 0.03 9 6 0.00 -0.02 0.06 0.04 0.00 0.07 0.01 0.07 0.01 10 6 -0.08 0.00 0.00 0.00 0.01 -0.01 -0.06 0.00 0.00 11 6 -0.05 -0.07 0.04 -0.04 -0.03 -0.04 -0.08 0.04 -0.01 12 6 -0.02 -0.05 0.07 0.01 -0.06 -0.04 0.00 -0.02 0.01 13 6 0.01 0.03 -0.09 -0.03 0.06 0.03 -0.02 -0.08 0.00 14 6 -0.01 -0.08 0.01 0.03 0.04 -0.06 -0.01 0.04 -0.05 15 6 -0.05 -0.07 -0.06 0.02 0.03 0.02 -0.05 0.10 0.01 16 6 -0.02 0.01 -0.09 -0.04 -0.03 0.06 -0.03 0.04 -0.02 17 6 0.04 -0.02 -0.09 0.01 -0.01 0.09 0.04 0.04 0.09 18 6 0.00 0.11 0.09 0.04 -0.02 -0.01 0.04 -0.06 -0.09 19 6 0.00 -0.07 0.04 -0.02 0.01 -0.04 0.02 -0.05 -0.07 20 6 0.03 -0.03 0.01 -0.03 -0.03 0.02 0.02 -0.03 0.08 21 6 0.01 0.00 0.00 0.00 0.07 -0.04 0.05 0.00 0.00 22 6 -0.02 -0.04 -0.08 0.01 0.02 0.08 0.04 -0.05 0.02 23 6 -0.01 -0.08 -0.03 -0.01 0.02 0.00 -0.02 0.06 -0.03 24 6 0.03 0.00 0.00 0.00 -0.08 0.06 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.05 0.00 -0.05 -0.03 0.04 0.08 26 6 -0.05 0.07 -0.04 0.04 -0.03 -0.04 -0.08 -0.04 0.01 27 6 -0.02 -0.04 -0.04 0.01 0.04 0.00 -0.01 0.00 0.02 28 6 0.00 0.08 0.02 0.05 -0.05 0.04 0.01 0.05 -0.04 29 6 0.03 0.02 -0.07 0.00 0.04 0.01 0.01 0.03 -0.02 30 6 0.03 0.03 0.01 0.00 0.01 -0.05 0.04 0.05 0.00 31 6 0.02 0.09 0.00 0.02 -0.08 -0.01 0.03 0.03 0.06 32 6 0.00 0.01 0.03 -0.04 0.00 -0.04 -0.02 0.05 0.03 33 6 0.04 -0.07 0.05 -0.06 -0.03 0.00 0.01 0.01 0.03 34 6 0.00 -0.05 -0.10 0.03 0.03 0.03 -0.03 0.05 -0.06 35 6 -0.05 0.04 0.00 0.01 0.00 -0.02 -0.06 -0.14 -0.04 36 6 0.00 0.00 0.00 0.00 0.01 0.15 -0.03 0.00 0.00 37 6 0.04 0.13 0.02 0.02 -0.12 -0.03 -0.01 0.02 -0.06 38 6 0.00 0.07 -0.04 0.02 0.01 -0.04 0.02 0.05 0.07 39 6 -0.03 0.00 0.00 0.00 -0.06 -0.09 -0.01 0.00 0.00 40 6 -0.03 0.02 0.01 -0.01 0.12 -0.02 -0.02 -0.07 0.04 41 6 -0.02 0.03 0.08 -0.01 0.02 0.08 0.04 0.05 -0.02 42 6 0.01 -0.15 -0.02 -0.06 -0.09 0.02 0.05 0.09 -0.02 43 6 0.00 0.02 -0.06 -0.04 0.00 0.07 0.01 -0.07 -0.01 44 6 0.00 0.03 -0.03 -0.03 -0.01 0.01 -0.03 -0.01 -0.03 45 6 0.03 0.00 0.10 -0.04 -0.01 0.02 0.02 0.00 0.09 46 6 0.00 0.01 0.01 -0.01 -0.01 0.04 0.02 0.01 0.02 47 6 -0.02 -0.08 -0.09 -0.05 0.03 0.02 -0.05 -0.03 0.04 48 6 -0.02 -0.02 0.08 -0.04 -0.06 -0.05 -0.04 -0.12 0.02 49 6 -0.03 0.00 -0.11 0.05 0.02 -0.06 0.02 -0.05 -0.08 50 6 -0.04 0.01 0.07 0.06 0.00 0.01 -0.03 -0.03 0.01 51 6 -0.03 0.05 -0.03 0.03 -0.02 0.02 -0.04 0.12 -0.03 52 6 -0.01 -0.03 0.05 0.03 -0.01 0.04 0.01 -0.02 0.03 53 6 -0.02 0.00 0.03 -0.01 0.02 -0.03 0.02 -0.03 0.13 54 6 0.00 0.05 0.10 -0.03 0.03 0.03 -0.03 -0.05 0.06 55 6 0.04 0.02 0.09 -0.01 -0.01 0.09 0.04 -0.04 -0.09 56 6 0.04 -0.13 -0.02 -0.02 -0.12 -0.03 -0.01 -0.02 0.06 57 6 0.02 0.06 -0.12 0.05 0.01 -0.12 -0.02 0.01 0.08 58 6 0.03 0.03 -0.01 0.03 -0.03 0.02 0.02 0.03 -0.08 59 6 -0.03 0.07 -0.02 -0.01 -0.07 -0.01 -0.03 0.07 0.04 60 6 -0.03 0.00 0.14 0.03 -0.03 0.07 -0.06 0.06 -0.07 61 6 -0.02 0.03 0.00 -0.02 0.08 -0.11 0.00 -0.04 0.12 62 6 -0.01 0.00 0.04 0.05 0.02 -0.01 0.02 0.03 0.02 63 6 -0.03 -0.07 0.02 0.01 -0.07 -0.01 -0.03 -0.07 -0.04 64 6 0.02 0.02 -0.03 0.02 -0.04 -0.01 0.01 -0.02 0.03 65 6 0.01 0.15 0.02 0.06 -0.09 0.02 0.05 -0.09 0.02 66 6 -0.02 -0.03 0.00 0.02 0.08 -0.11 0.00 0.04 -0.12 67 6 0.00 0.00 0.00 -0.05 0.00 -0.05 -0.03 -0.04 -0.08 68 6 0.03 -0.11 0.05 -0.02 0.04 0.00 0.04 0.08 0.03 69 6 0.08 -0.01 -0.11 -0.03 -0.03 -0.06 0.07 -0.01 0.02 70 6 0.05 0.09 0.03 -0.06 0.06 0.00 0.01 0.05 0.00 71 6 0.02 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 72 6 0.01 0.07 0.12 0.02 0.01 0.09 0.04 -0.03 0.04 73 6 -0.03 -0.05 0.03 -0.03 -0.02 0.02 -0.04 -0.12 0.03 74 6 -0.03 0.00 0.00 0.00 -0.02 -0.04 -0.08 0.00 0.00 75 6 0.00 -0.01 -0.03 0.04 0.00 -0.04 -0.02 -0.05 -0.03 76 6 -0.02 0.00 -0.03 0.01 0.02 -0.03 0.02 0.03 -0.13 77 6 -0.05 0.07 0.06 -0.02 0.03 0.02 -0.05 -0.10 -0.01 78 6 -0.05 -0.04 0.00 -0.01 0.00 -0.02 -0.06 0.14 0.04 79 6 0.00 0.04 0.03 0.00 0.00 -0.07 0.03 -0.06 0.01 80 6 0.00 -0.11 -0.09 -0.04 -0.02 -0.01 0.04 0.06 0.09 81 6 0.02 0.05 0.05 -0.01 0.07 0.10 0.01 -0.06 -0.02 82 6 0.08 0.01 0.11 0.03 -0.03 -0.06 0.07 0.01 -0.02 83 6 0.04 0.00 0.00 0.00 0.06 0.03 0.07 0.00 0.00 84 6 -0.03 0.00 0.11 -0.05 0.02 -0.06 0.02 0.05 0.08 85 6 0.01 -0.07 -0.12 -0.02 0.01 0.09 0.04 0.03 -0.04 86 6 0.03 -0.03 -0.01 0.00 0.01 -0.05 0.04 -0.05 0.00 87 6 -0.01 0.03 -0.05 -0.03 -0.01 0.04 0.01 0.02 -0.03 88 6 0.01 -0.03 0.09 0.03 0.06 0.03 -0.02 0.08 0.00 89 6 0.04 0.07 -0.05 0.06 -0.03 0.00 0.01 -0.01 -0.03 90 6 -0.02 -0.01 0.09 0.04 -0.03 0.06 -0.03 -0.04 0.02 91 6 -0.02 0.08 0.09 0.05 0.03 0.02 -0.05 0.03 -0.04 92 6 0.05 -0.09 -0.03 0.06 0.06 0.00 0.01 -0.05 0.00 93 6 0.00 -0.08 -0.02 -0.05 -0.05 0.04 0.01 -0.05 0.04 94 6 -0.04 -0.01 -0.07 -0.06 0.00 0.01 -0.03 0.03 -0.01 95 6 0.02 -0.09 0.00 -0.02 -0.08 -0.01 0.03 -0.03 -0.06 96 6 0.03 0.00 -0.10 0.04 -0.01 0.02 0.02 0.00 -0.09 97 6 0.03 0.11 -0.05 0.02 0.04 0.00 0.04 -0.08 -0.03 98 6 -0.02 0.02 -0.08 0.04 -0.06 -0.05 -0.04 0.12 -0.02 99 6 0.03 -0.05 0.01 0.04 -0.04 0.05 0.00 0.06 0.01 100 6 -0.02 -0.02 -0.03 0.03 -0.02 -0.01 0.00 0.02 0.01 101 6 -0.01 0.00 -0.04 -0.05 0.02 -0.01 0.02 -0.03 -0.02 102 6 0.02 -0.02 0.03 -0.02 -0.04 -0.01 0.01 0.02 -0.03 103 6 0.00 -0.03 0.03 0.03 -0.01 0.01 -0.03 0.01 0.03 104 6 0.00 -0.01 -0.01 0.01 -0.01 0.04 0.02 -0.01 -0.02 105 6 -0.02 0.04 0.04 -0.01 0.04 0.00 -0.01 0.00 -0.02 106 6 0.03 -0.02 0.07 0.00 0.04 0.01 0.01 -0.03 0.02 107 6 -0.02 0.05 -0.07 -0.01 -0.06 -0.04 0.00 0.02 -0.01 108 6 -0.01 0.08 -0.01 -0.03 0.04 -0.06 -0.01 -0.04 0.05 109 6 0.05 0.01 -0.03 0.01 -0.04 0.01 0.02 -0.01 0.00 110 1 0.07 -0.09 0.08 0.01 0.07 -0.05 0.00 0.01 -0.06 111 6 -0.03 -0.01 0.02 0.05 0.06 -0.02 -0.03 0.00 -0.02 112 1 -0.03 -0.05 -0.06 0.08 0.04 0.05 -0.01 -0.01 0.06 113 6 0.02 0.02 -0.01 -0.05 -0.03 -0.02 0.00 -0.02 -0.01 114 1 0.03 -0.08 0.08 -0.07 0.08 -0.09 -0.01 0.05 -0.03 115 6 0.01 -0.02 0.00 0.04 0.03 0.02 0.05 0.03 0.01 116 1 0.03 0.00 0.06 0.03 -0.04 -0.08 0.07 -0.04 0.01 117 6 -0.05 0.00 0.00 0.06 0.00 0.02 -0.02 0.00 -0.01 118 1 -0.08 0.00 0.06 0.06 -0.11 -0.03 -0.03 -0.09 -0.01 119 6 0.01 0.02 0.04 -0.04 0.01 -0.02 -0.03 0.00 0.00 120 1 0.00 0.01 0.07 -0.02 -0.05 0.04 -0.03 0.00 -0.02 121 6 0.00 0.03 -0.04 -0.04 0.01 -0.01 -0.01 0.00 0.01 122 1 0.00 0.04 -0.01 -0.02 0.04 0.06 0.02 0.05 -0.02 123 6 0.01 0.03 -0.01 0.06 -0.02 0.04 0.03 -0.02 0.01 124 1 0.01 0.04 0.00 0.05 0.04 0.05 -0.01 -0.13 0.09 125 6 0.03 -0.04 -0.01 -0.02 0.01 0.04 0.06 0.04 0.01 126 1 0.03 -0.04 -0.01 -0.05 0.05 -0.03 0.04 -0.06 0.00 127 6 -0.05 0.01 0.01 -0.05 0.04 -0.03 -0.03 0.00 0.00 128 1 -0.06 -0.03 -0.04 -0.05 0.04 -0.02 -0.01 0.06 0.05 129 6 0.03 0.04 0.01 0.02 0.01 0.04 0.06 -0.04 -0.01 130 1 0.03 0.04 0.01 0.05 0.05 -0.03 0.04 0.06 0.00 131 6 0.01 -0.02 -0.04 0.04 0.01 -0.02 -0.03 0.00 0.00 132 1 0.00 -0.01 -0.07 0.02 -0.05 0.04 -0.03 0.00 0.02 133 6 -0.05 -0.01 -0.01 0.05 0.04 -0.03 -0.03 0.00 0.00 134 1 -0.06 0.03 0.04 0.05 0.04 -0.02 -0.01 -0.06 -0.05 135 6 -0.05 0.00 0.00 -0.06 0.00 0.02 -0.02 0.00 0.01 136 1 -0.08 0.00 -0.06 -0.06 -0.11 -0.03 -0.03 0.09 0.01 137 6 -0.03 0.01 -0.02 -0.05 0.06 -0.02 -0.03 0.00 0.02 138 1 -0.03 0.05 0.06 -0.08 0.04 0.05 -0.01 0.01 -0.06 139 6 0.01 0.02 0.00 -0.04 0.03 0.02 0.05 -0.03 -0.01 140 1 0.03 0.00 -0.06 -0.03 -0.04 -0.08 0.07 0.04 -0.01 141 6 0.05 -0.01 0.03 -0.01 -0.04 0.01 0.02 0.01 0.00 142 1 0.07 0.09 -0.08 -0.01 0.07 -0.05 0.00 -0.01 0.06 143 6 0.02 -0.02 0.01 0.05 -0.03 -0.02 0.00 0.02 0.01 144 1 0.03 0.08 -0.08 0.07 0.08 -0.09 -0.01 -0.05 0.03 145 6 0.01 -0.03 0.01 -0.06 -0.02 0.04 0.03 0.02 -0.01 146 1 0.01 -0.04 0.00 -0.05 0.04 0.05 -0.01 0.13 -0.09 147 6 0.00 -0.03 0.04 0.04 0.01 -0.01 -0.01 0.00 -0.01 148 1 0.00 -0.04 0.01 0.02 0.04 0.06 0.02 -0.05 0.02 149 6 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 0.00 0.00 150 6 0.02 0.00 0.00 0.00 0.05 -0.01 0.03 0.00 0.00 151 1 0.00 0.00 0.00 0.00 0.22 -0.27 0.35 0.00 0.00 152 1 0.03 0.00 0.00 0.00 -0.03 -0.19 0.18 0.00 0.00 178 179 180 A A A Frequencies -- 736.1517 736.3588 737.2171 Red. masses -- 8.2527 9.6081 10.8964 Frc consts -- 2.6350 3.0695 3.4892 IR Inten -- 11.5228 0.4125 0.2435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.07 0.02 -0.01 0.02 0.05 2 6 0.00 0.02 0.07 -0.01 -0.02 0.05 0.02 0.05 -0.14 3 6 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.04 4 6 0.00 -0.01 -0.09 0.03 0.01 -0.03 -0.07 0.03 0.03 5 6 0.00 -0.01 0.06 0.00 -0.03 -0.01 -0.04 0.13 0.05 6 6 0.02 -0.01 0.02 -0.06 -0.04 0.02 0.02 0.01 0.09 7 6 0.01 -0.04 0.06 -0.02 0.01 0.01 -0.04 0.03 -0.04 8 6 -0.02 -0.07 -0.01 0.08 -0.10 0.04 -0.04 -0.04 -0.09 9 6 -0.01 0.07 -0.05 0.05 0.12 -0.07 0.04 -0.04 0.05 10 6 0.00 0.20 0.11 -0.07 0.00 0.00 0.05 0.00 0.00 11 6 -0.03 -0.10 -0.01 -0.07 0.08 0.02 -0.02 0.00 -0.11 12 6 0.02 -0.01 0.02 0.01 0.01 -0.03 0.01 -0.03 -0.04 13 6 0.01 -0.05 0.02 -0.01 0.00 -0.04 -0.05 0.14 0.08 14 6 -0.01 0.02 0.00 -0.02 -0.07 0.00 0.00 -0.03 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144 1 -0.01 0.10 -0.06 -0.08 -0.02 -0.07 0.00 0.06 0.01 145 6 0.01 0.03 -0.01 0.00 -0.02 0.02 0.02 -0.03 0.00 146 1 0.03 -0.15 0.01 0.00 -0.06 0.00 0.01 -0.03 -0.03 147 6 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.06 0.00 0.01 148 1 -0.04 0.04 -0.10 0.00 0.04 -0.12 -0.05 -0.02 -0.01 149 6 0.00 -0.08 -0.02 -0.01 0.00 0.00 0.08 0.00 0.00 150 6 0.00 0.07 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 151 1 0.00 -0.02 0.05 0.02 0.00 0.00 -0.01 0.00 0.00 152 1 0.00 0.00 0.08 0.11 0.00 0.00 0.12 0.00 0.00 181 182 183 A A A Frequencies -- 739.1557 743.3225 744.6323 Red. masses -- 11.1425 8.2118 9.6989 Frc consts -- 3.5868 2.6733 3.1685 IR Inten -- 10.1461 0.2245 2.2582 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.04 0.01 0.00 0.01 -0.02 0.00 2 6 0.01 0.00 0.04 -0.01 -0.04 -0.04 0.04 0.07 -0.06 3 6 0.01 -0.01 0.00 -0.04 0.00 0.01 -0.02 -0.02 -0.03 4 6 0.04 0.02 -0.08 -0.01 -0.03 -0.05 -0.01 0.05 0.06 5 6 0.01 -0.01 0.00 0.03 0.00 0.06 0.01 0.11 -0.06 6 6 -0.03 0.03 -0.07 0.06 0.03 -0.03 -0.03 -0.08 0.09 7 6 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0.00 100 6 -0.01 -0.01 0.00 -0.04 0.00 -0.01 0.02 -0.02 -0.03 101 6 0.01 0.01 0.00 0.04 -0.01 0.03 -0.01 0.06 0.03 102 6 0.01 0.02 0.00 -0.05 0.00 -0.02 -0.03 0.00 0.04 103 6 0.00 -0.01 -0.01 0.04 -0.01 0.01 0.04 0.00 -0.03 104 6 0.01 -0.01 -0.01 -0.05 0.01 0.00 0.04 0.00 0.02 105 6 0.00 -0.02 0.02 0.05 0.01 -0.02 -0.04 -0.01 -0.03 106 6 -0.02 -0.01 0.00 -0.04 0.00 0.00 -0.02 0.05 -0.02 107 6 0.02 0.02 0.02 0.04 0.01 0.00 0.02 -0.01 0.02 108 6 0.02 -0.02 0.01 -0.04 0.03 0.00 0.00 -0.03 -0.01 109 6 0.01 0.00 0.00 -0.06 0.00 0.02 0.03 -0.02 -0.05 110 1 0.01 -0.02 0.00 -0.12 -0.05 -0.06 0.05 -0.12 0.07 111 6 -0.03 -0.01 0.00 0.05 0.01 -0.01 -0.05 -0.02 0.00 112 1 -0.03 -0.01 0.03 0.10 -0.07 0.03 -0.03 -0.08 -0.04 113 6 0.02 0.01 0.00 0.09 0.02 0.01 -0.07 -0.02 -0.05 114 1 0.02 0.01 0.01 0.13 0.00 -0.07 -0.07 -0.09 0.03 115 6 -0.03 0.00 0.00 -0.08 -0.02 0.01 -0.06 -0.03 0.05 116 1 -0.03 0.03 0.03 -0.12 0.04 -0.04 -0.09 -0.02 0.00 117 6 -0.02 -0.01 -0.02 0.06 -0.01 0.01 0.05 -0.02 0.05 118 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0.00 -0.01 -0.02 55 6 0.04 -0.01 -0.02 0.05 0.00 0.07 0.03 -0.02 -0.11 56 6 0.02 0.05 0.05 0.05 -0.05 -0.03 0.01 0.04 0.02 57 6 0.07 -0.02 0.06 0.02 -0.01 -0.04 -0.01 0.01 -0.03 58 6 0.10 -0.01 -0.03 0.04 -0.02 0.04 0.03 0.06 0.02 59 6 -0.02 0.03 0.04 -0.03 0.06 0.03 0.01 0.01 0.04 60 6 -0.05 -0.01 -0.06 -0.04 -0.01 0.04 0.03 0.03 -0.03 61 6 0.01 0.07 0.04 0.00 0.07 0.03 0.03 0.03 0.03 62 6 0.01 0.02 -0.01 0.01 0.00 0.02 0.01 0.01 -0.04 63 6 0.02 0.04 0.04 0.03 0.06 0.03 -0.01 0.01 0.04 64 6 0.00 0.02 0.00 0.00 0.01 -0.01 0.02 0.01 -0.01 65 6 0.01 0.00 0.04 -0.02 -0.14 0.04 -0.05 -0.04 0.01 66 6 -0.01 0.07 0.04 0.00 0.07 0.03 -0.03 0.03 0.03 67 6 -0.01 -0.02 0.02 0.03 -0.12 -0.05 0.03 0.00 -0.08 68 6 -0.01 0.00 0.04 0.02 0.12 0.02 0.06 0.05 0.01 69 6 0.05 -0.09 -0.06 0.04 0.06 0.09 0.03 0.06 0.04 70 6 0.03 0.02 0.03 0.04 -0.04 -0.03 0.00 0.08 -0.04 71 6 0.00 0.10 -0.15 0.00 0.03 0.13 0.00 -0.02 0.02 72 6 0.09 -0.02 0.07 0.03 -0.02 -0.16 0.05 0.00 0.02 73 6 0.04 0.04 -0.02 -0.01 0.01 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92 6 -0.03 0.02 0.03 -0.04 -0.04 -0.03 0.00 0.08 -0.04 93 6 0.02 0.03 0.07 0.01 0.04 0.00 -0.02 0.00 0.00 94 6 -0.02 0.01 -0.04 0.01 -0.01 -0.10 -0.03 0.01 0.02 95 6 -0.01 0.06 -0.04 -0.01 0.03 0.04 -0.01 0.01 0.02 96 6 -0.01 -0.04 -0.02 0.00 -0.02 0.01 -0.03 -0.06 0.09 97 6 0.01 0.00 0.04 -0.02 0.12 0.02 -0.06 0.05 0.01 98 6 -0.01 0.03 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.10 99 6 0.01 -0.01 -0.01 0.00 -0.05 -0.02 -0.01 0.01 0.07 100 6 0.01 0.02 -0.03 0.00 -0.03 -0.03 0.00 -0.05 0.03 101 6 -0.01 0.02 -0.01 -0.01 0.00 0.02 -0.01 0.01 -0.04 102 6 0.00 0.02 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 103 6 0.01 -0.02 0.03 0.00 0.00 0.04 0.01 0.04 0.01 104 6 -0.01 -0.01 0.01 -0.01 -0.04 0.02 0.01 0.02 0.04 105 6 0.02 0.01 -0.02 0.01 0.02 -0.01 -0.01 -0.05 -0.01 106 6 0.03 -0.01 -0.03 0.02 0.01 0.01 -0.01 -0.02 -0.04 107 6 -0.02 0.03 0.01 -0.01 0.04 -0.01 0.02 0.01 -0.01 108 6 -0.02 -0.01 0.07 -0.01 0.04 0.01 0.02 0.01 0.00 109 6 -0.01 -0.03 0.00 0.01 -0.03 -0.01 0.09 -0.04 -0.02 110 1 0.00 -0.04 0.03 0.01 0.00 -0.02 0.07 0.05 -0.12 111 6 0.04 -0.02 0.00 0.03 0.00 -0.02 0.05 0.05 0.01 112 1 0.03 -0.03 -0.06 0.02 -0.01 -0.07 0.05 0.00 -0.07 113 6 -0.05 -0.01 -0.03 -0.03 -0.02 -0.02 0.03 -0.03 -0.02 114 1 -0.05 0.00 -0.05 -0.03 0.03 -0.07 -0.01 0.13 -0.09 115 6 0.00 0.02 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.03 116 1 0.02 -0.12 -0.06 0.01 -0.11 -0.08 0.00 -0.06 -0.05 117 6 -0.04 0.03 0.00 -0.04 0.02 -0.01 -0.03 0.03 -0.01 118 1 -0.04 -0.09 -0.07 -0.03 -0.10 -0.10 -0.03 0.04 -0.02 119 6 -0.08 -0.06 0.00 -0.04 -0.04 -0.02 -0.04 0.01 0.02 120 1 -0.10 -0.03 0.02 -0.05 -0.03 -0.01 -0.01 0.02 -0.15 121 6 0.03 -0.04 -0.02 0.02 -0.04 0.00 -0.08 0.03 0.01 122 1 0.05 -0.01 -0.07 0.03 -0.03 -0.04 -0.07 0.07 -0.11 123 6 0.02 0.02 -0.02 0.01 -0.02 0.00 -0.05 -0.02 -0.06 124 1 0.03 -0.11 -0.03 0.00 -0.10 0.01 -0.05 0.07 -0.05 125 6 0.02 0.01 -0.02 0.02 0.03 -0.01 0.03 -0.02 -0.06 126 1 0.01 -0.11 -0.02 0.01 -0.02 0.00 0.04 0.14 -0.07 127 6 0.05 -0.03 0.01 0.03 0.00 0.02 -0.01 0.04 -0.01 128 1 0.03 -0.07 0.00 0.03 -0.02 -0.02 -0.02 -0.03 -0.16 129 6 -0.02 0.01 -0.02 -0.02 0.03 -0.01 -0.03 -0.02 -0.06 130 1 -0.01 -0.11 -0.02 -0.01 -0.02 0.00 -0.04 0.14 -0.07 131 6 0.08 -0.06 0.00 0.04 -0.04 -0.02 0.04 0.01 0.02 132 1 0.10 -0.03 0.02 0.05 -0.03 -0.01 0.01 0.02 -0.15 133 6 -0.05 -0.03 0.01 -0.03 0.00 0.02 0.01 0.04 -0.01 134 1 -0.03 -0.07 0.00 -0.03 -0.02 -0.02 0.02 -0.03 -0.16 135 6 0.04 0.03 0.00 0.04 0.02 -0.01 0.03 0.03 -0.01 136 1 0.04 -0.09 -0.07 0.03 -0.10 -0.10 0.03 0.04 -0.02 137 6 -0.04 -0.02 0.00 -0.03 0.00 -0.02 -0.05 0.05 0.01 138 1 -0.03 -0.03 -0.06 -0.02 -0.01 -0.07 -0.05 0.00 -0.07 139 6 0.00 0.02 -0.01 0.01 0.04 0.00 0.00 0.00 -0.03 140 1 -0.02 -0.12 -0.06 -0.01 -0.11 -0.08 0.00 -0.06 -0.05 141 6 0.01 -0.03 0.00 -0.01 -0.03 -0.01 -0.09 -0.04 -0.02 142 1 0.00 -0.04 0.03 -0.01 0.00 -0.02 -0.07 0.05 -0.12 143 6 0.05 -0.01 -0.03 0.03 -0.02 -0.02 -0.03 -0.03 -0.02 144 1 0.05 0.00 -0.05 0.03 0.03 -0.07 0.01 0.13 -0.09 145 6 -0.02 0.02 -0.02 -0.01 -0.02 0.00 0.05 -0.02 -0.06 146 1 -0.03 -0.11 -0.03 0.00 -0.10 0.01 0.05 0.07 -0.05 147 6 -0.03 -0.04 -0.02 -0.02 -0.04 0.00 0.08 0.03 0.01 148 1 -0.05 -0.01 -0.07 -0.03 -0.03 -0.04 0.07 0.07 -0.11 149 6 0.00 -0.03 -0.08 0.00 0.04 -0.01 0.00 0.04 0.06 150 6 0.00 0.06 -0.04 0.00 -0.02 0.00 0.00 -0.07 0.04 151 1 0.00 -0.19 0.22 0.00 0.12 -0.16 0.00 0.09 -0.05 152 1 0.00 0.09 0.21 0.00 -0.01 -0.12 0.00 -0.07 -0.08 187 188 189 A A A Frequencies -- 752.7817 757.6564 757.7751 Red. masses -- 6.8380 6.6655 9.6812 Frc consts -- 2.2831 2.2544 3.2754 IR Inten -- 89.1134 0.1270 5.4939 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 -0.02 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.04 0.01 0.07 0.10 0.01 0.09 0.10 3 6 0.02 -0.01 -0.01 0.01 -0.07 -0.05 -0.03 -0.08 -0.08 4 6 0.00 0.02 0.05 0.01 0.03 0.08 0.00 -0.01 0.07 5 6 -0.01 0.00 -0.05 0.00 0.00 -0.14 0.01 0.00 -0.14 6 6 -0.01 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.02 -0.01 7 6 0.00 0.04 -0.03 0.01 0.01 0.03 0.00 -0.01 0.00 8 6 -0.02 0.10 -0.04 0.01 0.02 -0.02 0.01 0.01 0.01 9 6 -0.04 -0.06 -0.01 0.00 -0.07 0.01 0.02 -0.02 0.02 10 6 0.00 0.05 0.03 -0.02 0.00 0.00 0.00 0.06 0.02 11 6 0.03 -0.06 0.00 -0.02 -0.02 -0.02 -0.02 -0.04 -0.02 12 6 -0.01 0.03 0.01 -0.01 0.06 -0.06 0.01 0.01 -0.06 13 6 0.00 -0.04 0.01 -0.01 -0.07 0.04 -0.01 -0.02 0.00 14 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 -0.03 15 6 -0.02 0.01 0.00 -0.01 -0.05 0.00 0.00 0.00 0.01 16 6 0.00 0.04 -0.01 0.01 0.07 0.03 -0.01 0.04 0.01 17 6 -0.04 0.06 0.12 -0.01 0.06 0.03 0.02 -0.01 0.02 18 6 -0.02 -0.05 -0.04 -0.01 -0.06 -0.05 0.02 -0.05 -0.03 19 6 0.02 0.01 0.09 0.00 0.00 0.03 -0.01 0.00 -0.03 20 6 0.01 -0.02 -0.10 0.01 0.03 -0.07 -0.01 -0.03 -0.03 21 6 0.00 0.03 -0.09 0.03 0.00 0.00 0.00 0.05 0.02 22 6 0.00 -0.03 0.04 0.03 0.00 0.01 -0.01 0.02 0.01 23 6 0.02 0.10 -0.04 0.01 -0.02 0.02 -0.01 0.01 0.01 24 6 0.00 -0.11 0.03 0.01 0.00 0.00 0.00 0.00 0.05 25 6 -0.06 0.03 0.00 -0.01 -0.06 0.00 0.03 0.00 -0.03 26 6 -0.03 -0.06 0.00 -0.02 0.02 0.02 0.02 -0.04 -0.02 27 6 0.00 -0.01 0.01 0.01 0.00 0.07 0.01 -0.05 -0.06 28 6 -0.02 0.01 -0.02 0.00 -0.02 -0.14 0.02 -0.03 -0.07 29 6 0.01 -0.02 -0.01 0.00 -0.02 0.04 -0.01 0.01 0.06 30 6 0.01 0.02 0.01 0.02 0.05 -0.04 0.01 0.06 -0.09 31 6 -0.01 0.02 0.01 -0.01 -0.04 0.11 0.01 -0.07 0.06 32 6 0.02 0.02 0.00 0.00 -0.05 0.06 -0.02 0.10 -0.02 33 6 0.01 0.01 0.01 0.00 0.07 -0.01 0.00 -0.05 0.03 34 6 -0.04 0.07 0.05 0.00 -0.02 -0.01 0.00 -0.01 -0.01 35 6 -0.03 -0.03 -0.01 -0.01 0.04 0.04 0.00 0.00 0.01 36 6 0.00 0.16 0.13 -0.04 0.00 0.00 0.00 -0.05 -0.01 37 6 -0.05 -0.13 -0.14 -0.02 0.00 -0.03 0.02 0.02 0.04 38 6 -0.02 0.01 0.09 0.00 0.00 -0.03 0.01 0.00 -0.03 39 6 0.00 0.04 -0.13 -0.01 0.00 0.00 0.00 -0.02 0.02 40 6 0.01 -0.01 -0.02 0.01 -0.01 0.02 0.00 0.02 -0.01 41 6 0.00 -0.03 0.04 0.03 0.00 -0.01 0.01 0.02 0.01 42 6 0.03 -0.03 -0.03 0.00 -0.07 0.06 -0.02 0.00 0.00 43 6 0.04 -0.06 -0.01 0.00 0.07 -0.01 -0.02 -0.02 0.02 44 6 0.02 -0.06 0.03 0.00 -0.02 -0.04 -0.01 0.02 0.00 45 6 0.01 0.01 0.00 0.01 0.08 0.01 -0.02 -0.11 -0.03 46 6 0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 0.09 0.03 47 6 0.03 -0.04 0.00 -0.01 -0.03 0.02 -0.02 -0.01 -0.04 48 6 0.01 0.00 0.02 0.02 -0.04 -0.01 -0.01 0.06 0.08 49 6 -0.03 -0.01 -0.04 0.00 -0.04 -0.08 0.03 0.02 -0.04 50 6 -0.02 -0.02 0.02 -0.01 -0.02 0.10 0.03 0.02 0.05 51 6 0.02 0.03 -0.04 0.02 0.00 0.00 0.01 0.14 -0.18 52 6 0.00 0.00 0.02 0.01 -0.04 0.02 0.02 -0.04 0.14 53 6 0.03 -0.01 0.02 0.00 0.05 -0.02 -0.02 -0.19 0.10 54 6 0.04 0.07 0.05 0.00 0.02 0.01 0.00 -0.01 -0.01 55 6 0.04 0.06 0.12 -0.01 -0.06 -0.03 -0.02 -0.01 0.02 56 6 0.05 -0.13 -0.14 -0.02 0.00 0.03 -0.02 0.02 0.04 57 6 0.00 0.02 0.05 0.01 -0.03 -0.09 0.00 -0.01 0.07 58 6 -0.01 -0.02 -0.10 0.01 -0.03 0.07 0.01 -0.03 -0.03 59 6 0.00 -0.01 0.09 -0.02 -0.03 0.03 0.00 0.01 -0.04 60 6 0.00 0.04 -0.03 0.01 -0.01 -0.03 0.00 -0.01 0.00 61 6 0.01 0.06 0.00 -0.01 0.10 -0.01 -0.01 -0.04 0.01 62 6 -0.02 0.01 0.00 0.00 0.02 0.05 0.02 0.01 0.11 63 6 0.00 -0.01 0.09 -0.02 0.03 -0.03 0.00 0.02 -0.04 64 6 -0.01 0.05 -0.04 -0.01 0.01 0.07 0.01 -0.01 0.03 65 6 -0.03 -0.03 -0.03 0.00 0.07 -0.06 0.02 0.00 0.00 66 6 -0.01 0.06 0.00 -0.01 -0.10 0.01 0.01 -0.04 0.01 67 6 0.06 0.03 0.00 -0.01 0.06 0.00 -0.03 0.00 -0.03 68 6 0.03 0.01 -0.04 0.00 -0.06 -0.04 -0.02 0.05 0.00 69 6 0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.05 0.07 70 6 0.05 0.01 0.02 -0.01 0.00 0.00 -0.04 0.00 -0.03 71 6 0.00 -0.04 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.05 72 6 -0.02 -0.01 0.05 0.00 -0.01 0.04 0.01 -0.01 -0.02 73 6 -0.02 0.03 -0.04 0.02 0.00 0.01 -0.01 0.14 -0.18 74 6 0.00 -0.06 0.01 0.02 0.00 0.00 0.00 -0.09 0.19 75 6 -0.02 0.02 0.00 0.00 0.05 -0.06 0.02 0.10 -0.02 76 6 -0.03 -0.01 0.02 0.00 -0.05 0.02 0.02 -0.19 0.10 77 6 0.02 0.01 0.00 -0.01 0.05 0.00 0.00 0.00 0.01 78 6 0.03 -0.03 -0.01 -0.01 -0.04 -0.04 0.00 0.00 0.01 79 6 0.00 0.02 0.04 0.01 -0.08 -0.10 -0.01 0.09 0.10 80 6 0.02 -0.05 -0.04 -0.01 0.07 0.05 -0.02 -0.05 -0.03 81 6 0.01 0.00 -0.05 0.00 0.00 0.14 -0.01 0.00 -0.14 82 6 -0.03 -0.01 0.00 -0.02 0.01 0.00 0.02 0.05 0.07 83 6 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.08 -0.07 84 6 0.03 -0.01 -0.04 0.00 0.04 0.08 -0.03 0.02 -0.04 85 6 0.02 -0.01 0.05 0.00 0.01 -0.04 -0.01 -0.01 -0.02 86 6 -0.01 0.02 0.01 0.02 -0.05 0.04 0.00 0.06 -0.09 87 6 0.00 0.00 0.02 0.01 0.04 -0.02 -0.02 -0.04 0.14 88 6 0.00 -0.04 0.01 -0.01 0.07 -0.04 0.01 -0.02 0.00 89 6 -0.01 0.01 0.01 0.00 -0.07 0.01 0.00 -0.05 0.03 90 6 0.00 0.04 -0.01 0.01 -0.07 -0.03 0.01 0.03 0.01 91 6 -0.03 -0.04 0.00 -0.01 0.03 -0.02 0.02 -0.01 -0.04 92 6 -0.05 0.01 0.02 -0.02 0.00 0.00 0.04 0.00 -0.03 93 6 0.02 0.01 -0.02 0.00 0.02 0.14 -0.02 -0.03 -0.07 94 6 0.02 -0.02 0.02 -0.01 0.02 -0.10 -0.03 0.02 0.05 95 6 0.01 0.02 0.01 -0.01 0.05 -0.11 -0.01 -0.07 0.06 96 6 -0.01 0.01 0.00 0.01 -0.08 -0.01 0.02 -0.11 -0.03 97 6 -0.03 0.01 -0.04 0.00 0.06 0.04 0.02 0.05 0.00 98 6 -0.01 0.00 0.02 0.02 0.04 0.00 0.01 0.06 0.08 99 6 -0.02 -0.01 -0.02 0.01 0.02 0.00 0.01 -0.02 0.00 100 6 -0.02 -0.01 -0.01 0.01 0.07 0.05 0.03 -0.07 -0.08 101 6 0.02 0.01 0.00 0.00 -0.02 -0.05 -0.02 0.01 0.11 102 6 0.01 0.05 -0.04 -0.01 -0.01 -0.07 -0.01 -0.01 0.02 103 6 -0.02 -0.06 0.03 0.00 0.02 0.04 0.01 0.03 0.00 104 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.01 0.09 0.03 105 6 0.00 -0.01 0.01 0.01 0.00 -0.07 -0.01 -0.05 -0.06 106 6 -0.01 -0.02 -0.01 0.00 0.02 -0.04 0.01 0.01 0.06 107 6 0.01 0.03 0.01 -0.01 -0.06 0.06 -0.01 0.01 -0.06 108 6 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.03 109 6 0.00 -0.01 0.02 -0.03 0.04 -0.03 0.00 -0.01 -0.03 110 1 0.00 -0.07 0.05 -0.02 -0.15 0.11 0.01 -0.03 0.00 111 6 -0.01 -0.02 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.06 112 1 -0.04 -0.05 -0.14 -0.03 -0.02 -0.08 0.01 -0.01 -0.06 113 6 0.01 0.03 -0.02 0.01 0.02 -0.01 -0.03 -0.03 -0.01 114 1 0.01 0.02 0.00 0.03 -0.18 0.15 -0.02 -0.03 -0.02 115 6 -0.03 0.01 -0.01 0.00 -0.03 -0.01 0.02 -0.05 -0.02 116 1 -0.01 -0.08 -0.04 -0.02 0.22 0.14 0.00 0.05 0.01 117 6 -0.04 0.01 -0.01 0.02 -0.04 -0.02 0.04 0.01 0.02 118 1 -0.02 -0.03 -0.07 0.01 0.19 0.11 0.01 0.11 0.11 119 6 0.02 0.00 0.02 0.01 0.01 -0.02 -0.02 0.01 -0.01 120 1 0.02 0.02 -0.06 0.02 0.02 -0.12 0.01 0.01 -0.13 121 6 0.00 0.00 0.01 -0.03 0.00 0.04 -0.03 0.00 0.03 122 1 0.00 0.00 -0.08 -0.04 -0.02 -0.03 -0.01 0.05 -0.02 123 6 -0.02 0.00 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 0.03 124 1 -0.03 -0.06 0.01 -0.03 -0.04 0.01 0.01 -0.01 0.06 125 6 0.03 0.01 -0.02 0.02 0.02 -0.01 -0.01 0.02 0.03 126 1 0.05 -0.01 0.01 0.03 -0.01 0.00 -0.01 -0.03 0.03 127 6 0.05 -0.02 0.03 0.03 0.01 0.04 -0.03 0.05 0.04 128 1 0.04 -0.06 -0.09 0.05 0.04 0.00 -0.03 0.05 0.04 129 6 -0.03 0.01 -0.02 0.02 -0.02 0.01 0.01 0.02 0.03 130 1 -0.05 -0.01 0.01 0.03 0.01 -0.01 0.02 -0.03 0.03 131 6 -0.02 0.00 0.02 0.01 -0.01 0.02 0.02 0.01 -0.01 132 1 -0.02 0.02 -0.06 0.03 -0.02 0.12 -0.01 0.01 -0.13 133 6 -0.05 -0.02 0.03 0.03 -0.01 -0.04 0.03 0.05 0.04 134 1 -0.04 -0.06 -0.09 0.05 -0.04 0.00 0.03 0.05 0.04 135 6 0.04 0.01 -0.01 0.02 0.04 0.02 -0.04 0.01 0.03 136 1 0.02 -0.03 -0.07 0.01 -0.19 -0.11 -0.01 0.10 0.11 137 6 0.01 -0.02 0.02 -0.02 0.01 0.02 -0.01 0.01 -0.06 138 1 0.04 -0.05 -0.14 -0.03 0.02 0.08 -0.02 -0.01 -0.06 139 6 0.03 0.01 -0.01 0.00 0.03 0.01 -0.02 -0.04 -0.02 140 1 0.01 -0.08 -0.04 -0.02 -0.22 -0.14 0.00 0.04 0.01 141 6 0.00 -0.01 0.02 -0.03 -0.04 0.03 0.00 -0.01 -0.03 142 1 0.00 -0.07 0.05 -0.02 0.15 -0.11 -0.01 -0.02 -0.01 143 6 -0.01 0.03 -0.02 0.01 -0.02 0.01 0.03 -0.03 -0.01 144 1 -0.01 0.02 0.00 0.03 0.18 -0.15 0.02 -0.03 -0.03 145 6 0.02 0.00 -0.02 -0.02 0.01 0.01 -0.02 -0.01 0.03 146 1 0.03 -0.06 0.01 -0.03 0.04 -0.01 -0.01 -0.01 0.06 147 6 0.00 0.00 0.01 -0.03 0.00 -0.04 0.03 0.00 0.03 148 1 0.00 0.00 -0.08 -0.04 0.01 0.03 0.01 0.05 -0.02 149 6 0.00 0.10 0.05 0.01 0.00 0.00 0.00 0.08 -0.10 150 6 0.00 -0.13 0.05 0.00 0.00 0.00 0.00 0.04 -0.06 151 1 0.00 0.28 -0.36 -0.11 0.00 0.00 0.00 -0.17 0.12 152 1 0.00 -0.10 -0.31 -0.02 0.00 0.00 0.00 0.17 0.11 190 191 192 A A A Frequencies -- 758.3051 759.8280 761.8862 Red. masses -- 7.1088 5.2573 8.5291 Frc consts -- 2.4084 1.7883 2.9170 IR Inten -- 0.0638 0.0212 21.8307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 -0.01 0.02 0.00 -0.03 0.01 2 6 -0.01 0.09 0.08 0.00 -0.06 -0.10 0.02 -0.01 0.00 3 6 0.00 0.02 -0.04 0.01 0.05 0.06 0.01 0.00 0.03 4 6 0.01 -0.03 0.03 0.01 0.03 -0.09 0.02 0.01 -0.03 5 6 -0.02 -0.02 -0.07 0.00 0.03 0.13 0.02 0.00 0.01 6 6 0.01 0.02 -0.09 -0.02 0.01 -0.03 -0.02 0.06 -0.03 7 6 0.01 -0.06 0.07 0.00 -0.02 0.09 -0.02 -0.02 0.09 8 6 -0.01 0.03 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.01 9 6 -0.01 -0.07 0.01 -0.01 -0.02 0.00 -0.01 -0.03 0.05 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.07 11 6 -0.01 0.04 0.01 -0.02 0.00 0.00 0.02 0.03 -0.01 12 6 0.00 0.01 0.03 0.00 0.04 -0.04 -0.02 -0.08 0.12 13 6 0.01 0.01 0.02 -0.02 0.00 0.00 -0.01 -0.03 0.00 14 6 0.01 -0.03 0.06 0.00 0.00 -0.01 0.00 0.02 -0.01 15 6 -0.01 0.06 -0.01 0.00 -0.03 -0.04 -0.03 0.00 -0.01 16 6 0.01 -0.05 -0.03 -0.02 0.02 0.00 -0.03 0.03 0.00 17 6 0.01 0.06 0.04 0.00 -0.01 -0.03 0.02 0.02 0.02 18 6 0.00 -0.04 -0.09 0.00 0.07 0.03 0.01 0.01 0.00 19 6 0.02 0.00 0.00 0.00 -0.03 0.01 0.01 -0.01 0.02 20 6 0.01 0.00 -0.02 0.02 0.01 0.03 0.02 0.00 -0.01 21 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.02 0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 23 6 -0.01 -0.03 0.02 -0.01 -0.01 0.00 0.01 -0.01 0.01 24 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 25 6 -0.01 0.07 -0.01 -0.01 0.03 0.01 -0.02 -0.04 -0.02 26 6 -0.01 -0.04 -0.01 -0.02 0.00 0.00 -0.02 0.03 -0.01 27 6 -0.01 -0.03 -0.03 0.00 -0.05 -0.01 0.01 -0.01 -0.03 28 6 -0.01 -0.01 0.10 -0.01 0.01 -0.11 0.01 0.02 0.20 29 6 -0.01 -0.03 -0.07 0.00 -0.02 0.04 0.03 -0.01 -0.15 30 6 -0.01 -0.02 0.09 0.01 0.05 -0.04 0.01 -0.06 0.07 31 6 0.00 0.07 -0.10 -0.01 -0.03 0.09 0.01 0.11 -0.17 32 6 -0.01 -0.02 0.01 0.01 0.00 0.01 -0.02 0.04 -0.02 33 6 -0.01 0.03 0.02 0.00 -0.01 0.02 -0.02 0.01 -0.02 34 6 -0.02 0.02 -0.01 0.01 0.00 0.02 -0.02 0.01 0.01 35 6 -0.01 -0.03 -0.02 0.02 0.00 0.01 -0.04 -0.01 -0.01 36 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.05 37 6 0.01 -0.01 -0.03 0.00 -0.02 0.00 0.01 -0.03 -0.02 38 6 0.02 0.00 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0.05 0.00 -0.03 -0.08 0.00 -0.04 -0.11 95 6 0.00 -0.07 0.10 -0.01 0.03 -0.09 -0.01 0.11 -0.17 96 6 0.01 0.12 0.03 0.02 0.08 0.03 -0.01 -0.06 -0.02 97 6 -0.01 -0.07 -0.02 0.00 -0.05 -0.01 -0.02 0.02 0.00 98 6 0.00 -0.08 -0.10 0.01 -0.07 -0.08 0.00 0.04 0.04 99 6 0.00 0.00 0.05 0.00 0.01 -0.02 0.00 -0.03 0.01 100 6 0.00 -0.02 0.04 0.01 -0.05 -0.06 -0.01 0.00 0.03 101 6 -0.01 0.03 -0.08 -0.01 0.01 0.07 0.00 0.01 -0.02 102 6 0.00 0.04 -0.03 0.00 0.04 -0.03 -0.02 -0.05 0.10 103 6 0.01 -0.07 0.01 0.00 -0.05 0.00 0.02 0.10 -0.05 104 6 0.01 -0.06 -0.01 0.00 -0.06 0.01 0.01 0.03 0.00 105 6 -0.01 0.03 0.03 0.00 0.05 0.01 -0.01 -0.01 -0.03 106 6 -0.01 0.03 0.07 0.00 0.02 -0.04 -0.03 -0.01 -0.15 107 6 0.00 -0.01 -0.03 0.00 -0.04 0.04 0.02 -0.08 0.12 108 6 0.01 0.03 -0.06 0.00 0.00 0.01 0.00 0.02 -0.01 109 6 -0.02 0.02 -0.02 -0.01 0.00 0.01 0.03 0.02 -0.05 110 1 -0.03 0.05 -0.06 -0.04 0.17 -0.17 0.01 0.05 -0.10 111 6 -0.02 -0.02 -0.05 -0.01 0.00 0.02 -0.02 0.01 -0.01 112 1 -0.02 0.07 0.12 0.00 0.05 0.13 0.00 0.03 0.10 113 6 0.03 -0.03 0.03 0.01 -0.04 0.03 0.00 -0.05 0.02 114 1 0.04 -0.01 -0.02 -0.02 0.13 -0.09 -0.01 -0.01 0.01 115 6 0.02 -0.03 -0.02 0.01 -0.04 -0.03 -0.03 -0.03 0.03 116 1 0.03 -0.02 0.01 0.00 0.13 0.08 -0.02 -0.09 0.01 117 6 -0.02 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.05 118 1 -0.03 0.04 0.04 -0.04 0.19 0.13 0.03 -0.09 -0.03 119 6 -0.03 -0.01 0.04 0.01 0.01 0.00 0.01 0.01 0.08 120 1 -0.03 0.04 -0.07 0.03 0.03 -0.17 0.01 0.01 0.05 121 6 0.01 0.00 -0.01 -0.01 0.00 0.04 -0.02 0.05 -0.05 122 1 0.03 0.04 -0.13 -0.01 0.02 -0.07 -0.01 0.07 -0.11 123 6 0.02 0.05 0.00 0.00 -0.03 0.00 0.02 0.01 -0.02 124 1 0.00 -0.23 0.02 0.03 0.20 -0.04 -0.01 -0.19 0.04 125 6 0.01 0.03 0.00 0.00 -0.03 0.00 0.04 0.03 -0.02 126 1 -0.01 -0.25 0.02 0.02 0.21 -0.01 0.01 -0.12 -0.05 127 6 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.01 -0.02 128 1 0.02 0.09 0.19 0.01 0.01 0.01 0.00 0.07 0.03 129 6 0.01 -0.03 0.00 0.00 0.03 0.00 -0.04 0.03 -0.02 130 1 -0.01 0.25 -0.02 0.02 -0.22 0.01 -0.01 -0.12 -0.05 131 6 -0.03 0.01 -0.04 0.01 -0.01 0.00 -0.01 0.01 0.08 132 1 -0.03 -0.04 0.07 0.03 -0.03 0.17 -0.01 0.01 0.05 133 6 0.00 0.00 0.00 0.00 0.02 0.04 0.02 0.01 -0.02 134 1 0.02 -0.09 -0.19 0.01 -0.01 -0.01 0.00 0.07 0.03 135 6 -0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.01 0.00 0.05 136 1 -0.03 -0.04 -0.04 -0.04 -0.19 -0.13 -0.03 -0.09 -0.03 137 6 -0.02 0.02 0.05 -0.01 0.00 -0.02 0.02 0.01 -0.01 138 1 -0.02 -0.07 -0.12 0.00 -0.05 -0.13 0.00 0.03 0.10 139 6 0.02 0.03 0.02 0.01 0.04 0.03 0.03 -0.03 0.03 140 1 0.03 0.02 -0.01 0.00 -0.13 -0.08 0.02 -0.09 0.01 141 6 -0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.03 0.02 -0.05 142 1 -0.03 -0.05 0.06 -0.04 -0.17 0.17 -0.01 0.05 -0.10 143 6 0.03 0.03 -0.03 0.01 0.04 -0.03 0.00 -0.05 0.02 144 1 0.04 0.01 0.02 -0.02 -0.13 0.09 0.01 -0.01 0.01 145 6 0.02 -0.05 0.00 0.00 0.03 0.00 -0.02 0.01 -0.02 146 1 0.00 0.23 -0.02 0.03 -0.20 0.04 0.01 -0.19 0.04 147 6 0.01 0.00 0.01 -0.01 0.00 -0.04 0.02 0.05 -0.05 148 1 0.03 -0.04 0.13 -0.01 -0.02 0.07 0.01 0.07 -0.11 149 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.09 0.02 150 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.04 151 1 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.17 -0.16 152 1 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.14 193 194 195 A A A Frequencies -- 763.0472 763.2117 763.8130 Red. masses -- 9.1590 5.5871 7.9475 Frc consts -- 3.1420 1.9175 2.7318 IR Inten -- 7.6962 0.0000 1.8119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.03 -0.01 2 6 -0.01 -0.06 -0.09 -0.03 0.00 -0.01 0.01 -0.09 -0.14 3 6 0.01 0.05 0.05 0.00 0.04 0.00 0.01 0.08 0.08 4 6 -0.02 0.02 -0.05 -0.01 0.01 -0.04 0.00 0.01 -0.07 5 6 -0.02 0.02 0.09 -0.03 0.00 0.03 0.01 0.03 0.15 6 6 0.02 -0.02 0.01 0.00 0.01 -0.02 0.00 -0.02 0.04 7 6 0.02 0.00 0.04 0.00 -0.02 0.06 -0.02 0.01 -0.04 8 6 0.01 -0.03 -0.01 0.01 -0.02 -0.03 0.00 -0.02 0.01 9 6 0.01 0.00 -0.01 0.02 -0.03 0.01 0.00 0.05 -0.02 10 6 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.02 -0.04 0.01 0.00 0.01 12 6 0.00 0.03 -0.01 0.00 -0.04 -0.01 -0.01 -0.03 0.04 13 6 0.01 -0.09 0.06 0.00 0.09 -0.04 0.02 0.04 -0.07 14 6 0.02 0.08 -0.02 0.01 -0.02 -0.01 -0.01 -0.02 0.00 15 6 0.02 -0.09 -0.04 0.00 0.08 0.05 -0.02 0.02 0.01 16 6 0.01 0.12 0.05 -0.01 -0.09 -0.02 0.00 -0.03 -0.05 17 6 -0.02 -0.01 -0.01 0.02 -0.01 0.02 0.02 -0.04 -0.04 18 6 -0.01 0.06 0.05 0.00 -0.03 0.00 0.01 0.06 0.06 19 6 -0.02 0.00 0.04 0.01 -0.01 0.00 0.02 0.01 -0.03 20 6 -0.02 0.01 -0.01 0.01 -0.02 0.01 0.02 0.00 0.06 21 6 0.00 -0.04 0.03 -0.02 0.00 0.00 0.00 -0.02 0.00 22 6 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.00 23 6 -0.01 -0.03 -0.01 0.01 0.02 0.03 0.00 -0.02 0.01 24 6 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.02 25 6 0.00 0.05 0.04 -0.02 -0.03 -0.01 -0.01 0.00 0.02 26 6 -0.01 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.01 27 6 -0.02 0.07 0.08 -0.01 0.05 0.04 0.01 -0.03 -0.04 28 6 0.00 0.03 -0.07 0.03 0.00 0.00 -0.02 0.00 0.05 29 6 0.00 0.02 0.03 0.00 0.04 0.01 0.01 -0.01 -0.01 30 6 0.01 0.02 -0.04 -0.01 0.04 -0.03 -0.02 0.01 -0.03 31 6 0.00 -0.01 0.08 0.02 -0.02 0.01 -0.02 0.02 -0.04 32 6 -0.01 0.01 -0.03 0.00 0.06 -0.04 0.01 0.12 0.00 33 6 0.00 0.02 -0.03 0.00 -0.08 0.06 0.04 -0.08 0.04 34 6 -0.01 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.01 35 6 0.00 0.05 -0.02 0.00 -0.05 -0.03 -0.01 -0.07 0.02 36 6 0.00 0.02 0.05 0.01 0.00 0.00 0.00 0.00 -0.05 37 6 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 38 6 0.02 0.00 0.04 0.01 0.01 0.00 -0.02 0.01 -0.03 39 6 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 0.04 0.04 40 6 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.00 -0.02 0.04 41 6 -0.01 0.01 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.00 42 6 0.00 0.06 -0.01 0.00 -0.11 -0.02 0.01 -0.09 0.03 43 6 -0.01 0.00 -0.01 0.02 0.03 -0.01 0.00 0.05 -0.02 44 6 0.00 0.05 -0.02 -0.01 0.08 -0.03 0.00 -0.09 0.02 45 6 0.00 0.17 0.03 0.00 0.11 0.05 0.01 -0.06 -0.05 46 6 0.01 -0.12 -0.03 0.00 -0.09 -0.02 0.00 0.04 -0.01 47 6 0.00 0.04 0.08 0.00 0.04 0.05 0.03 0.02 0.00 48 6 0.00 -0.09 -0.12 0.00 -0.08 -0.09 0.02 0.06 0.01 49 6 0.00 -0.03 -0.05 -0.02 0.02 0.00 -0.03 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6 0.00 -0.06 0.07 -0.02 0.00 -0.03 0.02 -0.02 0.05 88 6 -0.01 -0.09 0.06 0.00 -0.09 0.04 -0.02 0.04 -0.07 89 6 0.00 0.02 -0.03 0.00 0.08 -0.06 -0.04 -0.08 0.03 90 6 -0.01 0.12 0.05 -0.01 0.09 0.02 0.00 -0.03 -0.05 91 6 0.00 0.04 0.08 0.00 -0.04 -0.05 -0.03 0.02 0.00 92 6 -0.01 -0.07 -0.04 0.00 0.02 0.03 -0.01 -0.04 -0.01 93 6 0.00 0.03 -0.07 0.03 0.00 0.00 0.02 0.00 0.05 94 6 0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.00 -0.04 95 6 0.00 -0.01 0.08 0.02 0.02 -0.01 0.02 0.02 -0.04 96 6 0.00 0.17 0.03 0.00 -0.11 -0.05 -0.01 -0.06 -0.05 97 6 0.01 -0.11 -0.01 -0.01 0.11 -0.03 0.00 0.06 0.01 98 6 0.00 -0.09 -0.12 0.00 0.08 0.09 -0.02 0.06 0.01 99 6 0.01 -0.09 -0.02 -0.01 -0.03 0.00 -0.02 0.03 -0.01 100 6 -0.01 0.05 0.05 0.00 -0.04 0.00 -0.01 0.08 0.08 101 6 0.01 -0.01 -0.09 0.00 0.03 0.01 0.01 0.01 -0.09 102 6 -0.01 -0.04 0.06 0.02 0.04 -0.06 0.02 0.04 -0.07 103 6 0.00 0.05 -0.02 -0.01 -0.08 0.03 0.00 -0.09 0.02 104 6 -0.01 -0.12 -0.03 0.00 0.09 0.02 0.00 0.04 -0.01 105 6 0.02 0.07 0.08 -0.01 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0.00 0.00 124 1 0.01 0.07 -0.03 0.03 0.08 0.01 0.00 0.12 -0.03 125 6 -0.01 0.02 0.00 -0.02 -0.02 0.02 -0.01 -0.04 0.00 126 1 0.02 0.20 0.01 -0.03 0.00 0.02 0.02 0.11 0.02 127 6 0.02 -0.01 -0.02 0.00 -0.02 -0.04 0.00 -0.05 -0.02 128 1 0.00 -0.07 -0.11 0.02 0.08 0.19 -0.01 -0.09 -0.07 129 6 0.01 0.02 0.00 -0.02 0.02 -0.02 0.01 -0.04 0.00 130 1 -0.02 0.20 0.01 -0.03 0.00 -0.02 -0.02 0.11 0.02 131 6 0.01 -0.04 -0.03 0.00 0.00 0.04 -0.04 0.02 0.02 132 1 0.02 -0.06 0.04 -0.03 0.06 -0.25 -0.03 0.03 0.05 133 6 -0.02 -0.01 -0.02 0.00 0.02 0.04 0.00 -0.05 -0.02 134 1 0.00 -0.07 -0.11 0.02 -0.08 -0.19 0.01 -0.09 -0.07 135 6 0.00 -0.05 -0.05 0.00 0.03 0.03 0.01 0.02 0.03 136 1 0.02 0.03 0.02 -0.02 -0.03 -0.04 -0.02 -0.10 -0.08 137 6 -0.02 0.01 0.03 0.02 0.00 0.03 0.03 -0.02 0.07 138 1 -0.01 0.01 0.00 0.04 -0.08 -0.21 0.03 -0.05 0.01 139 6 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.02 0.00 0.02 140 1 0.02 0.18 0.07 -0.02 -0.15 -0.07 -0.01 -0.18 -0.05 141 6 0.02 0.02 -0.02 0.01 -0.03 0.04 0.00 -0.03 0.07 142 1 0.01 0.00 0.02 0.03 0.01 -0.03 0.03 0.11 -0.09 143 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.02 0.02 0.02 144 1 0.00 -0.10 0.07 0.01 0.12 -0.08 0.02 0.21 -0.08 145 6 0.01 -0.06 0.01 0.02 -0.01 -0.02 0.02 0.00 0.00 146 1 -0.01 0.07 -0.03 0.03 -0.08 0.00 0.00 0.12 -0.03 147 6 -0.02 -0.04 0.00 0.00 -0.01 0.04 -0.02 0.02 -0.01 148 1 0.00 -0.06 0.01 -0.03 0.06 -0.23 -0.01 0.00 0.02 149 6 0.00 0.09 -0.02 -0.02 0.00 0.00 0.00 0.08 -0.05 150 6 0.00 -0.04 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 151 1 0.00 0.05 -0.05 0.13 0.00 0.00 0.00 -0.05 0.02 152 1 0.00 0.03 -0.04 0.02 0.00 0.00 0.00 0.08 0.02 196 197 198 A A A Frequencies -- 765.5239 769.4116 769.7875 Red. masses -- 6.0855 9.2073 6.1922 Frc consts -- 2.1012 3.2114 2.1619 IR Inten -- 1.1856 1.1504 21.8260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.02 0.11 0.02 0.01 0.11 0.05 2 6 -0.01 0.01 0.12 -0.03 0.05 0.08 0.00 0.00 0.01 3 6 0.00 -0.07 -0.04 -0.03 -0.03 -0.07 0.01 0.00 -0.01 4 6 0.02 0.00 0.05 -0.01 -0.03 0.04 0.01 0.00 -0.03 5 6 0.01 -0.07 -0.10 -0.01 -0.04 -0.08 0.00 0.00 0.02 6 6 -0.01 0.01 0.03 0.02 0.00 0.00 -0.01 -0.02 -0.03 7 6 -0.01 0.03 -0.06 0.00 0.00 -0.06 0.02 -0.01 0.03 8 6 -0.03 -0.02 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 9 6 -0.01 0.04 0.02 -0.02 0.02 0.01 -0.02 -0.01 -0.03 10 6 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.01 11 6 -0.02 0.00 0.00 0.03 0.00 0.01 0.01 0.01 0.00 12 6 0.00 -0.06 0.05 0.04 0.06 -0.10 -0.01 0.02 -0.02 13 6 0.00 0.02 0.00 0.00 0.15 -0.04 -0.01 0.20 -0.03 14 6 0.00 0.00 0.00 -0.01 -0.09 0.04 -0.01 -0.10 0.06 15 6 0.01 0.01 0.01 0.01 0.11 0.05 0.01 0.10 0.05 16 6 0.00 -0.03 0.00 0.01 -0.15 -0.02 0.00 -0.19 0.00 17 6 -0.01 0.01 -0.04 0.03 0.01 0.02 -0.01 0.00 0.01 18 6 -0.04 -0.02 -0.01 0.01 -0.06 -0.03 0.00 -0.03 -0.03 19 6 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.00 0.00 20 6 0.00 0.04 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 0.03 0.01 22 6 -0.01 0.01 0.00 0.02 0.01 0.01 -0.02 -0.01 0.01 23 6 0.03 -0.02 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 24 6 0.00 0.01 -0.03 -0.05 0.00 0.00 0.00 0.01 0.02 25 6 0.01 0.04 -0.02 0.01 0.01 -0.02 -0.03 0.00 -0.03 26 6 0.02 0.00 0.00 0.03 0.00 -0.01 -0.01 0.01 0.00 27 6 0.00 0.05 0.07 0.01 -0.04 -0.09 0.00 0.00 0.03 28 6 0.01 -0.04 0.12 0.00 0.02 -0.13 -0.01 0.03 -0.02 29 6 0.00 -0.01 -0.07 -0.03 0.03 0.13 0.00 0.01 0.02 30 6 -0.03 -0.02 0.00 -0.01 0.08 -0.06 0.01 0.04 -0.05 31 6 -0.01 0.00 -0.11 0.02 -0.05 0.13 0.00 -0.01 0.05 32 6 0.02 0.02 -0.02 0.02 0.05 -0.04 -0.01 0.07 -0.05 33 6 0.00 -0.01 0.00 0.00 -0.11 0.08 -0.01 -0.11 0.07 34 6 0.03 -0.03 -0.02 -0.02 0.02 -0.01 -0.02 0.03 0.02 35 6 0.03 0.02 0.00 -0.01 -0.04 -0.04 0.00 -0.07 -0.04 36 6 0.00 -0.06 -0.02 0.04 0.00 0.00 0.00 0.03 0.02 37 6 0.01 0.03 0.04 0.04 0.02 -0.01 -0.02 -0.02 -0.03 38 6 0.01 0.01 -0.02 -0.02 -0.01 0.02 0.01 0.00 0.00 39 6 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 40 6 0.01 0.01 0.03 0.02 0.00 0.00 0.01 -0.02 -0.03 41 6 0.01 0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.01 42 6 -0.01 -0.02 0.01 0.00 0.04 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0.06 -0.05 0.02 -0.08 0.04 0.01 -0.05 0.08 62 6 0.00 -0.02 0.06 0.03 -0.03 0.12 0.00 0.00 -0.01 63 6 0.00 -0.07 0.07 0.00 -0.06 0.05 0.00 0.08 -0.03 64 6 0.00 0.03 -0.06 -0.02 0.03 -0.11 0.00 0.00 0.05 65 6 0.01 -0.02 0.01 0.00 -0.04 0.02 -0.03 0.03 -0.01 66 6 0.00 0.06 -0.05 0.02 0.08 -0.04 -0.01 -0.05 0.08 67 6 -0.01 0.04 -0.02 0.01 -0.01 0.02 0.03 0.00 -0.03 68 6 0.02 -0.05 0.00 0.00 0.04 0.02 0.03 -0.03 -0.01 69 6 0.00 0.01 0.00 -0.02 -0.01 0.02 0.02 0.01 0.01 70 6 -0.01 0.00 -0.04 -0.01 -0.02 0.01 0.01 0.01 -0.02 71 6 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 72 6 0.00 0.01 0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.01 73 6 -0.01 0.03 -0.06 -0.03 0.02 0.01 -0.01 0.01 -0.02 74 6 0.00 -0.06 0.05 -0.03 0.00 0.00 0.00 -0.01 0.00 75 6 -0.02 0.02 -0.02 0.02 -0.05 0.05 0.01 0.07 -0.05 76 6 -0.02 -0.04 0.02 0.02 0.03 0.02 -0.01 -0.03 0.02 77 6 -0.01 0.01 0.01 0.01 -0.11 -0.05 -0.01 0.10 0.05 78 6 -0.03 0.02 0.00 -0.01 0.05 0.04 0.00 -0.07 -0.04 79 6 0.01 0.01 0.12 -0.03 -0.05 -0.08 0.00 0.00 0.01 80 6 0.04 -0.02 -0.01 0.01 0.06 0.04 0.00 -0.03 -0.03 81 6 -0.01 -0.07 -0.10 -0.01 0.04 0.08 0.00 0.00 0.02 82 6 0.00 0.01 0.00 -0.02 0.01 -0.02 -0.02 0.01 0.01 83 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 84 6 0.00 0.02 0.00 0.02 -0.02 0.02 0.00 -0.02 0.01 85 6 0.00 0.01 0.02 0.02 0.01 0.02 -0.01 -0.01 -0.01 86 6 0.03 -0.02 0.00 -0.01 -0.08 0.07 -0.01 0.04 -0.05 87 6 0.01 0.00 0.04 -0.03 0.01 -0.04 -0.02 -0.01 0.00 88 6 0.00 0.02 0.00 0.00 -0.15 0.04 0.01 0.20 -0.03 89 6 0.00 -0.01 0.00 0.00 0.11 -0.08 0.01 -0.11 0.07 90 6 0.00 -0.03 0.00 0.01 0.16 0.02 0.00 -0.19 0.00 91 6 0.01 0.05 0.07 0.01 0.01 0.06 0.01 0.01 0.02 92 6 0.01 0.00 -0.04 -0.01 0.02 -0.01 -0.01 0.01 -0.03 93 6 -0.01 -0.04 0.12 0.00 -0.02 0.13 0.01 0.03 -0.02 94 6 -0.02 -0.02 -0.06 0.01 -0.04 -0.07 0.02 0.00 -0.01 95 6 0.01 0.00 -0.11 0.02 0.05 -0.14 0.00 0.00 0.05 96 6 -0.01 0.11 0.06 -0.01 0.07 0.03 -0.01 0.05 0.05 97 6 -0.02 -0.05 0.00 0.00 -0.04 -0.02 -0.03 -0.03 -0.01 98 6 0.00 -0.11 -0.09 0.01 -0.07 -0.04 0.00 -0.06 -0.01 99 6 0.01 0.03 0.02 0.02 -0.11 -0.03 -0.01 0.11 0.05 100 6 0.00 -0.07 -0.04 -0.03 0.03 0.07 -0.01 0.00 0.00 101 6 0.00 -0.02 0.06 0.03 0.03 -0.12 0.00 0.00 -0.01 102 6 0.00 0.03 -0.06 -0.02 -0.03 0.11 0.00 0.00 0.05 103 6 -0.01 -0.05 0.00 0.03 0.06 -0.04 0.00 0.05 -0.01 104 6 -0.01 -0.08 -0.01 -0.02 -0.05 -0.03 0.01 -0.04 0.00 105 6 0.00 0.05 0.07 0.01 0.04 0.09 0.00 0.00 0.03 106 6 0.00 -0.01 -0.07 -0.03 -0.03 -0.13 0.00 0.01 0.02 107 6 0.00 -0.06 0.05 0.04 -0.06 0.10 0.01 0.02 -0.02 108 6 0.00 0.00 0.00 -0.01 0.09 -0.04 0.01 -0.10 0.06 109 6 0.00 0.02 0.01 -0.03 -0.02 0.04 0.01 0.00 -0.03 110 1 0.04 -0.12 0.18 -0.03 -0.02 0.05 0.01 -0.03 -0.02 111 6 0.02 0.02 -0.02 0.04 0.00 -0.06 -0.01 -0.02 -0.03 112 1 -0.01 0.01 -0.11 0.06 0.03 0.07 0.03 0.04 0.21 113 6 0.01 0.05 -0.01 0.02 0.04 0.00 0.00 -0.02 -0.01 114 1 0.03 -0.12 0.11 0.04 0.04 -0.05 0.02 -0.06 0.01 115 6 0.00 0.06 0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.02 116 1 0.02 -0.10 -0.07 -0.03 -0.06 -0.06 -0.03 0.11 0.03 117 6 -0.01 0.01 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.03 118 1 0.03 -0.15 -0.16 0.01 0.03 0.02 -0.02 0.08 0.02 119 6 0.01 0.02 0.00 -0.04 -0.02 -0.06 0.01 0.00 -0.04 120 1 -0.02 0.01 0.21 -0.05 0.00 -0.04 -0.03 -0.02 0.21 121 6 0.00 0.04 -0.04 0.04 -0.04 0.03 0.00 0.01 -0.03 122 1 -0.01 -0.01 0.12 0.05 -0.03 0.10 -0.05 -0.09 0.22 123 6 -0.01 0.03 -0.01 -0.01 0.03 0.01 -0.01 0.03 -0.04 124 1 -0.03 -0.14 0.02 0.01 0.19 -0.02 0.01 0.11 -0.06 125 6 -0.01 0.02 0.00 0.00 -0.06 0.01 0.01 -0.05 -0.03 126 1 -0.04 -0.15 -0.02 0.01 0.01 0.03 0.01 0.00 -0.04 127 6 0.00 0.04 0.01 -0.04 0.02 0.00 0.00 -0.03 -0.03 128 1 0.00 0.02 -0.05 -0.04 0.07 0.20 0.04 0.11 0.20 129 6 0.01 0.02 0.00 0.00 0.06 -0.01 -0.01 -0.05 -0.03 130 1 0.04 -0.15 -0.02 0.01 -0.01 -0.03 -0.01 0.00 -0.05 131 6 -0.01 0.02 0.00 -0.04 0.02 0.06 -0.01 0.00 -0.04 132 1 0.02 0.01 0.22 -0.05 0.00 0.04 0.03 -0.02 0.21 133 6 0.00 0.04 0.01 -0.04 -0.02 0.00 0.00 -0.03 -0.03 134 1 0.00 0.02 -0.05 -0.04 -0.07 -0.20 -0.04 0.11 0.20 135 6 0.01 0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.03 136 1 -0.03 -0.15 -0.16 0.01 -0.03 -0.02 0.02 0.08 0.02 137 6 -0.02 0.02 -0.02 0.04 0.00 0.06 0.01 -0.02 -0.02 138 1 0.01 0.01 -0.11 0.06 -0.03 -0.07 -0.03 0.04 0.21 139 6 0.00 0.06 0.01 -0.02 0.02 0.01 0.01 0.00 -0.02 140 1 -0.02 -0.10 -0.07 -0.03 0.06 0.06 0.03 0.11 0.03 141 6 0.00 0.02 0.01 -0.03 0.02 -0.04 -0.01 0.00 -0.03 142 1 -0.04 -0.12 0.18 -0.03 0.02 -0.05 -0.01 -0.03 -0.02 143 6 -0.01 0.05 -0.01 0.02 -0.04 0.00 0.00 -0.02 -0.01 144 1 -0.03 -0.12 0.11 0.04 -0.04 0.05 -0.02 -0.06 0.01 145 6 0.01 0.03 -0.01 -0.01 -0.03 0.00 0.01 0.03 -0.04 146 1 0.03 -0.14 0.02 0.01 -0.19 0.02 -0.01 0.11 -0.06 147 6 0.00 0.04 -0.04 0.04 0.04 -0.03 0.00 0.01 -0.03 148 1 0.01 -0.01 0.12 0.05 0.03 -0.10 0.05 -0.09 0.22 149 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.05 0.02 150 6 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 -0.05 0.03 151 1 0.00 0.02 0.04 0.02 0.00 0.00 0.00 0.09 -0.13 152 1 0.00 0.05 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.11 199 200 201 A A A Frequencies -- 771.4437 773.0486 780.4112 Red. masses -- 8.4740 8.5432 1.6054 Frc consts -- 2.9713 3.0080 0.5761 IR Inten -- 0.6238 0.0532 1.4270 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.00 -0.01 -0.10 -0.13 -0.01 -0.01 -0.01 2 6 0.02 -0.02 -0.06 -0.04 0.03 -0.04 -0.01 0.00 0.01 3 6 0.05 0.06 0.05 -0.01 0.13 0.00 -0.01 -0.02 -0.01 4 6 0.04 0.04 -0.01 -0.01 -0.04 0.02 -0.01 0.00 0.00 5 6 0.00 0.02 0.06 -0.05 -0.02 0.03 -0.01 0.01 0.01 6 6 0.02 -0.05 -0.02 0.01 -0.06 -0.03 0.00 0.00 0.00 7 6 0.02 -0.01 0.01 0.02 -0.04 -0.04 -0.01 0.00 0.00 8 6 0.00 0.01 -0.01 -0.03 0.01 -0.02 0.01 0.00 0.00 9 6 -0.01 -0.01 -0.06 -0.02 0.00 -0.06 0.00 0.00 -0.01 10 6 -0.07 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 11 6 -0.04 0.00 0.01 -0.01 0.02 0.02 0.01 0.00 0.00 12 6 -0.04 0.08 0.02 0.03 0.10 -0.05 -0.01 -0.02 0.02 13 6 0.02 0.12 0.00 0.05 -0.07 0.04 -0.01 0.02 0.00 14 6 -0.01 -0.09 0.11 0.04 0.03 0.07 -0.01 -0.02 0.02 15 6 0.01 0.04 0.02 0.02 -0.04 -0.07 -0.01 0.00 0.00 16 6 0.03 -0.14 -0.01 0.04 0.08 -0.04 -0.01 0.00 -0.01 17 6 -0.03 0.06 -0.06 0.00 0.02 -0.01 -0.01 0.01 0.00 18 6 -0.02 0.02 -0.04 -0.01 0.06 0.00 -0.01 0.00 0.00 19 6 0.01 0.01 0.01 0.04 0.00 0.01 0.01 0.00 0.00 20 6 0.04 0.09 0.02 0.01 0.00 0.01 0.00 0.00 0.00 21 6 0.05 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 22 6 0.03 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 23 6 0.00 -0.01 0.01 -0.03 -0.01 0.02 0.01 0.00 0.00 24 6 0.01 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 25 6 -0.01 -0.02 -0.01 -0.03 0.01 -0.09 0.00 0.00 0.00 26 6 -0.04 0.00 -0.01 -0.01 -0.02 -0.02 0.01 0.00 0.00 27 6 0.01 -0.02 0.13 -0.05 0.05 0.07 -0.01 0.00 0.03 28 6 -0.03 -0.04 0.04 -0.02 0.00 -0.06 -0.01 0.01 -0.01 29 6 0.00 -0.10 -0.10 -0.05 -0.02 0.04 -0.01 0.01 0.02 30 6 0.01 0.03 -0.02 -0.02 0.04 0.03 -0.01 0.00 0.00 31 6 -0.04 0.04 -0.02 -0.01 0.01 0.06 -0.01 0.00 -0.01 32 6 0.00 0.05 0.06 -0.02 -0.06 -0.01 0.00 0.01 0.00 33 6 0.02 -0.02 0.06 0.00 0.02 0.01 -0.01 -0.01 0.01 34 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 35 6 0.00 -0.08 0.04 0.00 0.03 -0.04 -0.01 -0.01 0.01 36 6 -0.06 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 37 6 -0.04 0.01 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 38 6 0.01 -0.01 -0.01 0.04 0.00 -0.01 0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 40 6 0.02 0.05 0.02 0.01 0.06 0.03 0.00 0.00 0.00 41 6 0.03 0.03 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 42 6 -0.01 0.03 0.04 -0.01 -0.02 0.00 -0.01 0.00 0.00 43 6 -0.01 0.01 0.06 -0.02 0.00 0.06 0.00 0.00 0.01 44 6 0.02 -0.12 -0.04 0.04 0.02 0.05 -0.01 0.01 0.00 45 6 0.05 0.06 0.01 0.00 0.07 0.06 0.00 -0.01 -0.02 46 6 0.03 0.03 -0.07 0.04 -0.11 0.01 -0.01 0.04 -0.01 47 6 0.01 -0.01 0.05 0.02 -0.03 0.02 -0.01 0.00 0.00 48 6 0.04 -0.06 0.00 -0.02 -0.07 -0.05 0.00 -0.01 0.00 49 6 0.00 -0.04 0.00 0.03 0.07 -0.02 0.00 -0.01 0.00 50 6 -0.01 -0.05 -0.03 0.02 0.01 -0.01 -0.01 0.00 0.00 51 6 0.04 0.00 0.00 0.00 0.01 0.03 0.01 0.00 -0.01 52 6 0.03 -0.01 -0.03 -0.02 0.07 0.05 0.00 0.00 0.00 53 6 -0.02 0.03 0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 54 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 55 6 -0.03 -0.06 0.06 0.00 -0.02 0.01 -0.01 -0.01 0.00 56 6 -0.04 -0.01 0.05 0.03 -0.01 0.00 0.00 0.00 0.00 57 6 0.04 -0.04 0.01 -0.01 0.04 -0.02 -0.01 0.00 0.00 58 6 0.04 -0.09 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 59 6 -0.03 0.04 -0.05 0.03 0.06 -0.01 -0.01 0.01 -0.01 60 6 0.02 0.01 -0.01 0.02 0.04 0.04 -0.01 0.00 0.00 61 6 -0.01 -0.03 0.07 0.03 -0.05 0.01 -0.01 0.00 -0.01 62 6 -0.04 0.02 -0.07 -0.03 -0.08 0.04 -0.01 0.01 -0.02 63 6 -0.03 -0.04 0.05 0.03 -0.06 0.01 -0.01 -0.01 0.01 64 6 -0.04 0.04 0.00 -0.01 -0.02 -0.13 -0.01 0.01 -0.03 65 6 -0.01 -0.03 -0.04 -0.01 0.02 0.00 -0.01 0.00 0.00 66 6 -0.01 0.03 -0.07 0.03 0.05 -0.01 -0.01 0.00 0.01 67 6 -0.01 0.02 0.01 -0.03 -0.01 0.09 0.00 0.00 0.00 68 6 0.02 0.02 -0.02 -0.03 -0.02 0.04 -0.01 0.01 0.00 69 6 -0.02 -0.01 0.01 0.03 -0.03 -0.01 0.00 0.00 0.00 70 6 0.00 -0.02 0.02 0.03 -0.07 0.04 0.00 0.00 0.00 71 6 0.02 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 72 6 0.01 -0.01 0.01 0.03 0.02 -0.02 0.01 0.00 0.00 73 6 0.04 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.01 74 6 0.05 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 75 6 0.00 -0.05 -0.06 -0.02 0.06 0.01 0.00 -0.01 0.00 76 6 -0.02 -0.03 -0.02 -0.04 0.00 0.01 0.01 0.00 0.00 77 6 0.01 -0.04 -0.02 0.02 0.04 0.07 -0.01 0.00 0.00 78 6 0.00 0.08 -0.04 0.00 -0.03 0.04 -0.01 0.01 -0.01 79 6 0.02 0.02 0.06 -0.04 -0.03 0.04 -0.01 0.00 -0.01 80 6 -0.02 -0.02 0.04 -0.01 -0.06 0.00 -0.01 0.00 0.00 81 6 0.00 -0.02 -0.06 -0.05 0.02 -0.03 -0.01 -0.01 -0.01 82 6 -0.02 0.01 -0.01 0.03 0.03 0.01 0.00 0.00 0.00 83 6 -0.04 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 84 6 0.00 0.04 0.00 0.03 -0.07 0.02 0.00 0.01 0.00 85 6 0.01 0.01 -0.01 0.03 -0.02 0.02 0.01 0.00 0.00 86 6 0.01 -0.03 0.02 -0.02 -0.04 -0.03 -0.01 0.00 0.00 87 6 0.03 0.01 0.03 -0.02 -0.07 -0.05 0.00 0.00 0.00 88 6 0.02 -0.12 0.00 0.05 0.07 -0.04 -0.01 -0.02 0.00 89 6 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.01 0.01 -0.01 90 6 0.03 0.14 0.01 0.04 -0.08 0.04 -0.01 0.00 0.01 91 6 0.01 0.01 -0.05 0.02 0.03 -0.02 -0.01 0.00 0.00 92 6 0.00 0.02 -0.02 0.03 0.07 -0.04 0.00 0.00 0.00 93 6 -0.03 0.04 -0.04 -0.02 0.00 0.06 -0.01 -0.01 0.01 94 6 -0.01 0.05 0.03 0.02 -0.01 0.01 -0.01 0.00 0.00 95 6 -0.04 -0.04 0.02 -0.01 -0.01 -0.06 -0.01 0.00 0.01 96 6 0.05 -0.06 -0.01 0.00 -0.07 -0.06 0.00 0.01 0.02 97 6 0.02 -0.02 0.02 -0.03 0.02 -0.04 -0.01 -0.01 0.00 98 6 0.04 0.06 0.00 -0.02 0.08 0.05 0.00 0.01 0.00 99 6 0.04 -0.08 0.00 -0.01 0.10 0.13 -0.01 0.01 0.01 100 6 0.05 -0.06 -0.05 -0.01 -0.13 0.00 -0.01 0.02 0.01 101 6 -0.04 -0.02 0.07 -0.03 0.08 -0.04 -0.01 -0.01 0.02 102 6 -0.04 -0.04 0.00 -0.01 0.02 0.13 -0.01 -0.01 0.03 103 6 0.02 0.12 0.04 0.04 -0.02 -0.05 -0.01 -0.01 0.00 104 6 0.03 -0.03 0.07 0.04 0.11 -0.01 -0.01 -0.04 0.01 105 6 0.01 0.02 -0.13 -0.05 -0.05 -0.07 -0.01 0.00 -0.03 106 6 0.00 0.10 0.10 -0.05 0.02 -0.04 -0.01 -0.01 -0.02 107 6 -0.04 -0.08 -0.02 0.03 -0.10 0.05 -0.01 0.02 -0.02 108 6 -0.01 0.09 -0.11 0.04 -0.03 -0.07 -0.01 0.02 -0.02 109 6 -0.06 0.03 0.05 -0.05 0.00 0.06 0.02 -0.02 0.03 110 1 -0.08 -0.08 0.08 -0.04 0.13 -0.02 -0.02 0.13 -0.15 111 6 -0.09 -0.06 0.04 0.00 -0.02 0.01 0.01 0.00 0.03 112 1 -0.09 -0.01 0.12 -0.05 0.08 0.00 -0.02 -0.05 -0.18 113 6 0.05 0.07 0.02 0.04 0.03 0.04 0.02 -0.02 0.01 114 1 0.06 -0.05 0.12 0.07 0.07 -0.08 -0.02 0.17 -0.10 115 6 0.00 0.02 -0.02 0.08 0.07 -0.04 0.02 -0.04 -0.02 116 1 0.05 0.00 0.07 0.09 0.04 -0.04 -0.02 0.21 0.10 117 6 -0.04 -0.01 -0.03 -0.07 0.01 -0.09 0.02 -0.02 -0.02 118 1 0.00 0.05 -0.07 -0.10 0.01 -0.02 -0.02 0.18 0.15 119 6 0.03 0.02 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.04 120 1 0.01 0.08 -0.04 -0.09 0.00 -0.05 -0.02 -0.02 0.25 121 6 -0.03 0.03 0.00 0.07 -0.08 0.02 0.01 0.02 -0.03 122 1 -0.07 -0.03 -0.08 0.07 -0.05 -0.08 -0.03 -0.09 0.22 123 6 -0.06 0.03 -0.07 0.03 0.01 0.04 0.02 0.03 -0.01 124 1 -0.03 0.01 -0.11 0.06 -0.17 -0.02 -0.02 -0.20 0.04 125 6 0.03 -0.04 -0.07 -0.04 0.05 0.04 0.02 0.03 0.00 126 1 0.05 -0.01 -0.02 -0.03 -0.13 0.09 -0.01 -0.21 -0.02 127 6 0.05 -0.08 -0.02 0.03 -0.02 -0.01 0.02 0.01 0.02 128 1 0.10 0.03 0.09 -0.01 -0.07 0.05 -0.01 -0.10 -0.16 129 6 0.03 0.04 0.07 -0.04 -0.05 -0.04 0.02 -0.03 0.00 130 1 0.05 0.01 0.02 -0.03 0.13 -0.09 -0.01 0.21 0.02 131 6 0.03 -0.02 -0.04 -0.06 0.06 0.04 0.02 -0.01 0.04 132 1 0.01 -0.08 0.04 -0.09 0.00 0.05 -0.02 0.02 -0.25 133 6 0.05 0.08 0.02 0.03 0.02 0.01 0.02 -0.01 -0.02 134 1 0.10 -0.03 -0.09 -0.01 0.07 -0.05 -0.01 0.10 0.16 135 6 -0.04 0.01 0.03 -0.07 -0.01 0.09 0.02 0.02 0.02 136 1 0.00 -0.05 0.07 -0.10 -0.01 0.02 -0.02 -0.18 -0.15 137 6 -0.09 0.06 -0.04 0.00 0.02 -0.01 0.01 0.00 -0.03 138 1 -0.09 0.01 -0.12 -0.05 -0.08 0.00 -0.02 0.05 0.18 139 6 0.00 -0.02 0.02 0.08 -0.07 0.04 0.02 0.04 0.02 140 1 0.05 0.00 -0.07 0.09 -0.04 0.04 -0.02 -0.21 -0.10 141 6 -0.06 -0.03 -0.05 -0.05 0.00 -0.06 0.02 0.02 -0.03 142 1 -0.08 0.08 -0.08 -0.04 -0.13 0.02 -0.02 -0.13 0.15 143 6 0.05 -0.07 -0.02 0.04 -0.03 -0.04 0.02 0.02 -0.01 144 1 0.06 0.05 -0.12 0.07 -0.07 0.08 -0.02 -0.17 0.10 145 6 -0.06 -0.03 0.07 0.03 -0.01 -0.04 0.02 -0.03 0.01 146 1 -0.03 -0.01 0.11 0.06 0.17 0.02 -0.02 0.20 -0.04 147 6 -0.03 -0.03 0.00 0.07 0.08 -0.02 0.01 -0.02 0.03 148 1 -0.07 0.03 0.08 0.07 0.05 0.08 -0.03 0.09 -0.22 149 6 -0.03 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 150 6 -0.04 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 151 1 -0.20 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 152 1 -0.11 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 202 203 204 A A A Frequencies -- 784.6628 787.5824 790.4882 Red. masses -- 1.4294 7.1678 7.5954 Frc consts -- 0.5185 2.6196 2.7963 IR Inten -- 3.8869 51.8428 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.01 -0.02 -0.06 -0.01 0.06 0.08 2 6 0.00 0.00 0.01 0.01 0.03 -0.07 0.07 0.01 0.05 3 6 -0.01 -0.01 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 4 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.07 -0.02 -0.01 5 6 0.00 0.00 0.01 0.00 0.06 0.02 0.08 -0.04 -0.03 6 6 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.02 0.01 -0.02 7 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.05 0.01 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.05 0.09 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.09 -0.03 0.03 0.01 10 6 0.00 0.00 0.00 0.00 -0.01 0.09 -0.07 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.04 0.09 12 6 -0.01 -0.02 0.01 0.01 -0.03 -0.01 -0.02 0.03 0.03 13 6 0.00 0.01 0.00 0.02 -0.06 -0.04 -0.01 0.05 0.01 14 6 -0.01 -0.01 0.02 -0.01 0.01 -0.03 0.00 -0.04 0.04 15 6 0.00 -0.01 0.00 -0.03 -0.01 0.02 0.04 0.02 -0.07 16 6 0.00 0.01 0.00 0.01 0.04 -0.05 -0.01 -0.06 0.02 17 6 0.00 0.00 0.00 0.03 -0.03 0.04 -0.02 0.00 -0.01 18 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.03 0.06 -0.05 19 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.02 0.01 20 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.08 0.03 -0.03 0.00 0.00 22 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.04 -0.02 -0.01 23 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.05 -0.09 24 6 0.00 0.00 0.00 0.00 0.02 0.08 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.01 0.00 26 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 0.04 -0.09 27 6 -0.01 0.00 0.02 0.00 0.00 0.11 -0.02 0.02 0.06 28 6 0.00 0.01 -0.01 0.01 -0.09 0.06 -0.06 0.01 0.01 29 6 -0.01 0.01 0.02 -0.01 -0.08 -0.07 -0.01 -0.04 0.00 30 6 0.00 0.00 0.00 -0.03 0.02 0.02 -0.02 -0.05 -0.03 31 6 0.00 0.00 -0.01 -0.01 -0.05 -0.08 -0.06 -0.01 0.00 32 6 0.00 0.00 0.00 0.03 0.03 0.06 -0.02 -0.01 0.00 33 6 0.00 0.00 0.00 0.04 0.02 0.02 -0.03 0.00 -0.05 34 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.00 0.00 0.10 35 6 0.00 0.00 0.00 -0.02 -0.05 0.06 0.06 0.01 -0.01 36 6 0.00 0.00 0.00 0.00 0.06 -0.04 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.07 0.03 38 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.02 -0.01 39 6 0.00 0.00 0.00 0.00 0.07 0.01 -0.06 0.00 0.00 40 6 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.02 -0.01 0.02 41 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.04 0.02 0.01 42 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.04 0.02 0.06 43 6 0.00 0.00 0.00 0.02 -0.01 -0.09 -0.03 -0.03 -0.01 44 6 -0.01 0.02 0.00 0.00 0.06 0.03 0.00 0.11 0.05 45 6 0.00 -0.01 -0.01 0.01 0.02 0.09 0.00 0.04 0.06 46 6 -0.01 0.03 0.00 0.00 -0.05 0.04 0.00 -0.11 0.04 47 6 0.00 0.00 0.00 -0.05 0.02 -0.01 -0.02 0.02 -0.04 48 6 0.00 -0.01 0.00 -0.01 -0.11 0.02 -0.01 -0.06 -0.02 49 6 0.00 0.00 0.00 0.05 0.10 -0.02 0.04 0.00 -0.01 50 6 0.00 0.00 0.00 0.06 0.03 -0.02 -0.02 0.06 -0.01 51 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.02 0.06 0.04 52 6 0.00 0.00 0.00 -0.01 0.08 0.06 0.05 0.01 0.00 53 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.06 54 6 0.00 0.00 0.00 0.03 0.03 0.02 0.00 0.00 -0.10 55 6 0.00 0.00 0.00 -0.03 -0.03 0.04 -0.02 0.00 0.01 56 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.07 -0.03 57 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.07 0.02 0.01 58 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.01 0.00 59 6 0.00 -0.01 0.00 -0.01 0.05 0.00 0.08 -0.01 0.02 60 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.05 -0.01 0.00 61 6 0.00 0.00 0.01 0.00 -0.01 0.06 0.08 0.04 -0.02 62 6 -0.01 0.01 -0.02 0.00 0.03 -0.01 0.02 0.01 0.06 63 6 0.00 -0.01 0.00 0.01 0.05 0.00 0.08 0.01 -0.02 64 6 -0.01 0.00 -0.02 0.00 0.02 0.03 0.02 -0.05 -0.01 65 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.04 -0.02 -0.06 66 6 0.00 0.00 0.01 0.00 -0.01 0.06 0.08 -0.04 0.02 67 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.01 0.00 68 6 0.00 0.00 0.00 0.03 0.01 -0.02 0.04 0.02 -0.04 69 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 -0.03 0.05 70 6 0.00 0.00 0.00 -0.04 0.07 -0.03 0.00 0.01 0.00 71 6 0.00 0.00 0.00 0.00 -0.06 0.02 -0.04 0.00 0.00 72 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.07 0.00 73 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.02 -0.06 -0.04 74 6 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.03 0.00 0.00 75 6 0.00 0.00 0.00 -0.03 0.03 0.06 -0.02 0.01 0.00 76 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.06 77 6 0.00 -0.01 0.00 0.02 -0.01 0.02 0.04 -0.02 0.07 78 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.06 -0.01 0.01 79 6 0.00 0.00 0.01 -0.01 0.03 -0.07 0.07 -0.01 -0.05 80 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.03 -0.06 0.05 81 6 0.00 0.00 0.01 0.00 0.06 0.02 0.08 0.04 0.03 82 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 0.03 -0.05 83 6 0.00 0.00 0.00 0.00 -0.07 0.04 0.04 0.00 0.00 84 6 0.00 0.00 0.00 -0.05 0.10 -0.02 0.04 0.00 0.01 85 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.07 0.00 86 6 0.00 0.00 0.00 0.03 0.02 0.02 -0.02 0.05 0.03 87 6 0.00 0.00 0.00 0.01 0.08 0.06 0.05 -0.01 0.00 88 6 0.00 0.01 0.00 -0.02 -0.06 -0.04 -0.01 -0.05 -0.01 89 6 0.00 0.00 0.00 -0.04 0.02 0.02 -0.03 0.00 0.05 90 6 0.00 0.01 0.00 -0.01 0.04 -0.05 -0.01 0.06 -0.02 91 6 0.00 0.00 0.00 0.05 0.02 -0.01 -0.02 -0.02 0.04 92 6 0.00 0.00 0.00 0.04 0.07 -0.03 0.00 -0.01 0.00 93 6 0.00 0.01 -0.01 -0.01 -0.09 0.06 -0.06 -0.01 -0.01 94 6 0.00 0.00 0.00 -0.06 0.03 -0.02 -0.02 -0.06 0.01 95 6 0.00 0.00 -0.01 0.01 -0.05 -0.08 -0.06 0.01 0.00 96 6 0.00 -0.01 -0.01 -0.01 0.02 0.09 0.00 -0.04 -0.06 97 6 0.00 0.00 0.00 -0.03 0.01 -0.02 0.04 -0.02 0.04 98 6 0.00 -0.01 0.00 0.01 -0.11 0.02 -0.01 0.06 0.02 99 6 0.01 -0.02 -0.02 -0.01 -0.02 -0.06 -0.01 -0.06 -0.08 100 6 0.01 -0.01 0.00 0.00 0.07 0.00 0.00 0.11 0.00 101 6 0.01 0.01 -0.02 0.00 0.03 -0.01 0.02 -0.01 -0.06 102 6 0.01 0.00 -0.02 0.00 0.02 0.03 0.02 0.05 0.01 103 6 0.01 0.02 0.00 0.00 0.06 0.03 0.00 -0.11 -0.05 104 6 0.01 0.03 0.00 0.00 -0.05 0.04 0.00 0.11 -0.04 105 6 0.01 0.00 0.02 0.00 0.00 0.11 -0.02 -0.02 -0.06 106 6 0.01 0.01 0.02 0.01 -0.08 -0.07 -0.01 0.04 0.00 107 6 0.01 -0.02 0.01 -0.01 -0.03 -0.01 -0.02 -0.03 -0.03 108 6 0.01 -0.01 0.02 0.01 0.01 -0.03 0.00 0.04 -0.04 109 6 0.01 -0.02 0.02 0.01 -0.03 -0.03 -0.04 -0.03 -0.01 110 1 -0.02 0.14 -0.15 -0.01 -0.03 -0.07 -0.03 0.10 -0.06 111 6 0.01 0.01 0.03 -0.03 -0.05 0.01 -0.04 0.04 -0.02 112 1 -0.02 -0.04 -0.18 -0.01 -0.06 0.06 -0.02 0.00 -0.01 113 6 0.01 -0.02 0.01 -0.01 -0.04 -0.03 -0.07 -0.06 0.00 114 1 -0.03 0.17 -0.11 0.00 0.02 -0.11 -0.04 0.01 -0.16 115 6 0.01 -0.03 -0.02 0.05 0.04 -0.06 0.03 0.05 -0.04 116 1 -0.03 0.21 0.09 0.03 0.08 -0.07 0.01 0.06 -0.09 117 6 0.01 -0.02 -0.02 -0.02 0.02 -0.07 -0.03 0.02 -0.06 118 1 -0.03 0.17 0.14 -0.01 0.14 -0.01 -0.03 0.04 -0.04 119 6 0.01 0.00 -0.04 0.00 0.05 0.03 0.04 0.00 -0.02 120 1 -0.04 -0.03 0.25 0.00 0.11 -0.11 -0.01 0.03 0.16 121 6 0.01 0.01 -0.04 -0.03 0.05 0.02 0.04 0.01 -0.02 122 1 -0.03 -0.08 0.22 0.00 0.09 -0.03 -0.01 -0.10 0.10 123 6 0.01 0.03 -0.01 -0.01 0.01 0.04 0.00 0.01 -0.05 124 1 -0.03 -0.22 0.05 -0.02 0.02 0.06 0.01 -0.05 -0.07 125 6 0.01 0.04 0.00 -0.02 0.01 0.04 0.01 -0.01 -0.05 126 1 -0.02 -0.22 -0.01 0.01 -0.05 0.10 -0.04 -0.02 -0.12 127 6 0.01 0.01 0.02 0.00 -0.05 0.01 -0.09 0.06 0.01 128 1 -0.02 -0.10 -0.17 0.00 -0.02 0.12 -0.05 0.12 -0.08 129 6 -0.01 0.04 0.00 0.02 0.01 0.04 0.01 0.01 0.05 130 1 0.02 -0.22 -0.01 -0.01 -0.05 0.10 -0.04 0.02 0.12 131 6 -0.01 0.00 -0.04 0.00 0.05 0.03 0.04 0.00 0.02 132 1 0.04 -0.03 0.25 0.00 0.11 -0.11 -0.01 -0.03 -0.16 133 6 -0.01 0.01 0.02 0.00 -0.05 0.01 -0.09 -0.06 -0.01 134 1 0.02 -0.10 -0.17 0.00 -0.02 0.12 -0.05 -0.12 0.08 135 6 -0.01 -0.02 -0.02 0.02 0.02 -0.07 -0.03 -0.02 0.06 136 1 0.03 0.17 0.14 0.01 0.14 -0.01 -0.03 -0.04 0.04 137 6 -0.01 0.01 0.03 0.03 -0.05 0.01 -0.04 -0.04 0.02 138 1 0.02 -0.04 -0.18 0.02 -0.06 0.06 -0.02 0.00 0.01 139 6 -0.01 -0.03 -0.02 -0.05 0.04 -0.06 0.03 -0.05 0.04 140 1 0.03 0.21 0.09 -0.03 0.08 -0.07 0.01 -0.06 0.09 141 6 -0.01 -0.02 0.02 -0.01 -0.03 -0.03 -0.04 0.03 0.01 142 1 0.02 0.14 -0.15 0.01 -0.03 -0.07 -0.03 -0.10 0.06 143 6 -0.01 -0.02 0.01 0.01 -0.04 -0.03 -0.07 0.06 0.00 144 1 0.03 0.17 -0.11 0.00 0.02 -0.11 -0.04 -0.01 0.16 145 6 -0.01 0.03 -0.01 0.01 0.01 0.04 0.00 -0.01 0.05 146 1 0.03 -0.22 0.05 0.02 0.02 0.06 0.01 0.05 0.07 147 6 -0.01 0.01 -0.04 0.03 0.05 0.02 0.04 -0.01 0.02 148 1 0.03 -0.08 0.22 0.00 0.09 -0.03 -0.01 0.10 -0.10 149 6 0.00 0.00 0.00 0.00 -0.05 -0.12 0.02 0.00 0.00 150 6 0.00 0.00 0.00 0.00 -0.02 -0.10 -0.04 0.00 0.00 151 1 0.00 -0.01 0.00 0.00 -0.35 0.20 -0.28 0.00 0.00 152 1 0.00 0.00 0.00 0.00 0.03 0.18 -0.14 0.00 0.00 205 206 207 A A A Frequencies -- 792.8772 794.0960 795.1487 Red. masses -- 2.8225 4.3622 2.3717 Frc consts -- 1.0454 1.6207 0.8835 IR Inten -- 75.8018 0.0034 0.8317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.03 -0.02 -0.06 -0.01 2 6 0.00 -0.01 -0.01 0.03 -0.01 -0.03 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.02 0.03 0.04 0.01 0.04 0.04 4 6 -0.03 -0.02 -0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 5 6 0.00 0.02 0.02 0.02 0.01 0.04 0.00 -0.02 0.00 6 6 0.02 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 7 6 0.02 -0.01 0.00 0.00 -0.03 -0.02 0.02 0.01 0.01 8 6 -0.01 0.00 0.00 0.03 0.02 0.02 -0.02 0.00 0.00 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.01 0.03 -0.01 0.00 0.00 12 6 -0.01 -0.04 0.01 0.01 0.07 -0.03 -0.02 -0.05 0.03 13 6 0.00 -0.01 -0.01 0.03 0.04 0.01 -0.01 -0.01 0.01 14 6 -0.01 -0.01 -0.01 -0.01 -0.05 0.08 0.00 0.02 -0.01 15 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 16 6 -0.01 0.02 -0.01 0.03 0.00 0.00 -0.01 0.03 0.00 17 6 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.01 19 6 -0.01 0.01 0.00 0.01 0.06 -0.01 -0.01 -0.03 0.00 20 6 -0.03 -0.03 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 21 6 0.00 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 22 6 0.01 0.01 0.00 -0.01 0.04 0.04 -0.01 -0.02 -0.02 23 6 0.01 0.00 0.00 0.03 -0.02 -0.02 -0.02 0.00 0.00 24 6 0.00 0.00 0.01 0.03 0.00 0.00 -0.03 0.00 0.00 25 6 -0.02 0.01 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.01 -0.03 -0.01 0.00 0.00 27 6 0.02 -0.04 -0.07 0.01 -0.01 -0.09 0.01 -0.04 -0.02 28 6 0.00 -0.01 -0.03 -0.02 0.02 -0.05 0.00 0.00 -0.01 29 6 -0.01 0.02 0.08 -0.02 0.03 0.09 -0.01 0.01 0.05 30 6 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.01 31 6 0.00 -0.02 -0.01 -0.02 -0.01 0.04 0.00 0.00 -0.02 32 6 0.01 0.00 0.02 -0.02 0.00 0.01 0.01 0.00 0.00 33 6 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 0.01 0.01 34 6 0.03 -0.05 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.02 35 6 0.00 0.02 0.02 -0.02 0.00 0.00 0.02 0.00 0.01 36 6 0.00 0.00 -0.03 -0.01 0.00 0.00 -0.02 0.00 0.00 37 6 -0.01 0.02 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.00 38 6 0.01 0.01 0.00 0.01 -0.06 0.01 -0.01 0.03 0.00 39 6 0.00 0.02 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 40 6 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 41 6 -0.01 0.01 0.00 -0.01 -0.04 -0.04 -0.01 0.02 0.02 42 6 0.01 -0.01 0.00 -0.03 0.02 0.01 0.03 0.01 0.00 43 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 44 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.02 -0.07 0.02 45 6 0.00 0.00 0.02 -0.05 0.00 0.00 0.02 -0.02 0.01 46 6 0.00 -0.03 0.02 -0.01 -0.02 0.04 0.00 0.03 0.00 47 6 0.01 -0.01 -0.01 -0.03 -0.03 0.01 0.02 0.00 -0.02 48 6 0.00 0.02 0.02 -0.04 0.03 0.02 0.03 0.01 0.02 49 6 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 50 6 -0.02 0.00 0.02 -0.03 -0.02 0.01 0.01 0.02 0.01 51 6 0.01 0.00 -0.01 -0.01 0.05 0.01 0.01 -0.01 0.00 52 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 53 6 0.01 0.02 0.00 0.00 0.02 0.05 -0.01 -0.01 -0.02 54 6 -0.03 -0.05 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.02 55 6 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 56 6 0.01 0.02 0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 57 6 0.03 -0.02 -0.01 0.00 0.04 0.00 0.02 -0.01 0.01 58 6 0.03 -0.03 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 59 6 0.00 0.05 -0.01 -0.02 -0.04 0.02 0.02 0.00 0.00 60 6 -0.02 -0.01 0.00 0.00 0.03 0.02 0.02 -0.01 -0.01 61 6 0.01 0.00 0.02 -0.03 0.01 -0.02 0.03 -0.02 0.03 62 6 0.00 0.02 -0.07 -0.01 0.04 -0.08 0.00 -0.02 0.02 63 6 0.00 0.05 -0.01 -0.02 0.04 -0.02 0.02 0.00 0.00 64 6 0.01 0.00 0.08 0.02 0.00 0.11 0.01 -0.02 0.01 65 6 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.03 -0.01 0.00 66 6 -0.01 0.00 0.02 -0.03 -0.01 0.02 0.03 0.02 -0.03 67 6 0.02 0.01 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 68 6 0.01 -0.01 -0.02 -0.03 0.00 -0.03 0.02 0.01 0.01 69 6 0.02 0.01 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.02 70 6 0.02 0.03 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 71 6 0.00 -0.04 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 72 6 -0.02 0.00 0.01 0.03 0.04 0.01 -0.01 -0.03 0.00 73 6 -0.01 0.00 -0.01 -0.01 -0.05 -0.01 0.01 0.01 0.00 74 6 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.01 0.00 0.00 75 6 -0.01 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 76 6 -0.01 0.02 0.00 0.00 -0.02 -0.05 -0.01 0.01 0.02 77 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 0.02 78 6 0.00 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0.03 0.01 0.03 0.03 0.01 -0.03 -0.01 -0.01 116 1 0.01 -0.23 -0.13 0.03 -0.17 -0.13 -0.02 -0.03 -0.01 117 6 -0.01 0.05 0.03 0.04 0.04 0.04 -0.02 0.02 0.00 118 1 0.03 -0.18 -0.15 0.06 -0.18 -0.08 0.00 0.02 -0.03 119 6 0.03 0.02 -0.05 0.00 -0.03 -0.05 0.01 0.02 -0.05 120 1 0.00 -0.02 0.20 -0.02 -0.04 0.07 -0.05 -0.02 0.30 121 6 0.00 0.02 -0.02 0.04 -0.04 0.01 -0.01 0.03 -0.04 122 1 -0.03 -0.06 0.21 0.02 -0.09 0.05 -0.05 -0.07 0.28 123 6 0.01 0.02 0.01 -0.02 0.05 -0.03 0.02 0.01 0.00 124 1 -0.01 -0.12 0.05 -0.04 -0.25 -0.02 0.00 -0.15 0.03 125 6 0.00 0.03 0.01 0.00 0.04 -0.02 -0.01 0.04 0.01 126 1 -0.03 -0.14 0.00 -0.02 -0.24 -0.01 -0.04 -0.13 -0.02 127 6 0.02 -0.01 0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.04 128 1 0.00 -0.07 -0.10 0.02 -0.02 -0.03 0.03 0.11 0.14 129 6 0.00 0.03 0.01 0.00 -0.04 0.02 -0.01 -0.04 -0.01 130 1 0.03 -0.14 0.00 -0.02 0.24 0.01 -0.04 0.13 0.02 131 6 -0.03 0.02 -0.05 0.00 0.03 0.05 0.01 -0.02 0.05 132 1 0.00 -0.02 0.20 -0.02 0.04 -0.07 -0.05 0.02 -0.31 133 6 -0.02 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0.00 0.00 -0.06 0.00 0.00 152 1 0.00 0.02 -0.10 0.06 0.00 0.00 -0.05 0.00 0.00 208 209 210 A A A Frequencies -- 795.7237 796.2262 796.9098 Red. masses -- 2.0895 2.3517 2.6153 Frc consts -- 0.7795 0.8784 0.9786 IR Inten -- 96.3728 0.6015 35.5018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.02 0.00 0.01 0.08 0.05 2 6 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.01 0.03 0.01 3 6 0.01 0.04 0.02 0.01 0.03 0.02 -0.01 -0.06 -0.06 4 6 0.00 0.00 0.01 0.01 -0.03 0.02 -0.02 0.00 0.00 5 6 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.01 6 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.02 -0.01 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 8 6 0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.02 0.00 0.02 0.02 0.00 0.01 12 6 -0.02 -0.05 0.05 -0.01 -0.01 0.04 -0.01 -0.04 0.04 13 6 0.00 -0.03 0.02 0.03 -0.02 0.01 -0.01 -0.03 -0.02 14 6 0.01 0.06 -0.03 0.02 0.06 -0.01 0.01 0.05 -0.06 15 6 0.00 -0.01 0.00 0.02 -0.01 0.01 0.00 0.01 0.01 16 6 0.00 0.01 0.02 0.02 0.00 0.01 -0.01 -0.02 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 18 6 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.02 -0.01 19 6 -0.01 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.03 0.00 21 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 22 6 -0.01 -0.01 0.00 0.00 0.03 0.02 0.02 0.00 0.00 23 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 24 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.03 0.00 -0.01 26 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.02 0.00 0.01 27 6 0.00 -0.01 0.01 -0.02 0.03 0.02 -0.01 0.01 0.02 28 6 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.01 29 6 -0.01 0.02 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 30 6 0.00 0.00 0.02 0.00 -0.03 0.01 -0.01 0.00 0.01 31 6 0.00 0.01 -0.02 -0.01 0.02 0.00 -0.01 0.01 -0.01 32 6 0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.02 33 6 0.01 0.02 0.00 0.01 0.01 -0.03 0.00 0.01 -0.01 34 6 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0.00 53 6 0.01 0.00 0.00 -0.01 0.01 0.03 0.00 0.02 0.00 54 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.04 -0.03 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 56 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.02 57 6 0.00 0.00 0.01 0.01 0.03 -0.02 0.02 0.00 0.00 58 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 -0.03 0.00 59 6 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.01 60 6 0.00 0.01 0.00 0.00 0.01 0.03 -0.01 0.01 0.00 61 6 0.00 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.03 62 6 0.01 -0.01 0.04 0.02 0.01 0.04 0.00 0.02 -0.01 63 6 0.00 0.01 0.01 -0.01 0.00 0.01 0.01 0.02 0.01 64 6 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.01 0.01 0.00 65 6 0.00 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 66 6 0.00 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.03 67 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.03 0.00 -0.01 68 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.02 69 6 0.01 0.00 0.00 0.01 0.02 -0.02 0.01 0.00 0.00 70 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 71 6 0.00 0.01 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 72 6 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0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.01 0.00 92 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 93 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 94 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 0.00 95 6 0.00 0.01 -0.02 -0.01 -0.02 0.00 0.01 0.01 -0.01 96 6 0.00 -0.03 0.00 -0.03 0.01 0.01 0.00 0.01 -0.01 97 6 0.00 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.02 98 6 0.00 -0.01 0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 99 6 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.08 0.05 100 6 -0.01 0.04 0.02 0.01 -0.03 -0.02 0.01 -0.06 -0.06 101 6 -0.01 -0.01 0.04 0.02 -0.01 -0.04 0.00 0.02 -0.01 102 6 0.00 0.01 0.00 -0.01 -0.03 0.01 0.01 0.01 0.00 103 6 -0.01 -0.06 0.01 0.00 0.01 -0.01 0.01 0.03 0.01 104 6 0.01 0.07 0.01 -0.02 -0.05 -0.02 0.01 -0.01 0.00 105 6 0.00 -0.01 0.01 -0.02 -0.03 -0.02 0.01 0.01 0.02 106 6 0.01 0.02 0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 107 6 0.02 -0.05 0.05 -0.01 0.01 -0.04 0.01 -0.04 0.04 108 6 -0.01 0.06 -0.03 0.02 -0.06 0.01 -0.01 0.05 -0.06 109 6 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 -0.03 0.01 110 1 0.03 -0.13 0.13 -0.01 -0.03 -0.04 -0.03 0.10 -0.13 111 6 0.00 -0.01 -0.05 -0.02 -0.03 -0.04 0.02 -0.01 0.01 112 1 0.04 0.07 0.26 0.03 0.02 0.25 0.00 -0.07 -0.16 113 6 0.00 0.04 -0.03 0.01 0.00 -0.02 -0.01 -0.04 0.00 114 1 0.02 -0.13 0.09 0.01 0.01 -0.04 -0.04 0.14 -0.11 115 6 0.00 -0.04 -0.02 0.03 -0.05 -0.02 -0.02 -0.01 0.00 116 1 -0.03 0.16 0.08 -0.03 0.26 0.10 -0.04 0.09 0.04 117 6 0.00 -0.01 -0.01 0.03 -0.03 -0.02 0.00 -0.02 -0.01 118 1 -0.03 0.15 0.11 -0.03 0.19 0.19 -0.01 0.07 0.05 119 6 0.00 0.00 -0.04 0.00 -0.02 -0.01 0.02 0.00 0.02 120 1 -0.04 -0.04 0.26 -0.01 -0.05 0.12 0.03 0.00 0.01 121 6 0.00 0.02 -0.05 0.01 -0.01 -0.03 0.00 0.01 -0.02 122 1 -0.04 -0.07 0.23 -0.02 -0.07 0.08 0.00 0.00 0.01 123 6 0.00 -0.04 0.00 -0.02 -0.05 0.00 0.01 -0.06 0.02 124 1 0.01 0.12 -0.02 0.03 0.22 -0.09 0.05 0.37 -0.05 125 6 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.01 -0.07 0.00 126 1 0.02 0.14 0.00 0.01 0.24 0.01 0.04 0.36 0.00 127 6 0.00 -0.03 -0.04 -0.02 -0.03 -0.03 0.02 0.01 0.05 128 1 0.04 0.13 0.25 0.03 0.12 0.24 -0.01 -0.08 -0.13 129 6 0.00 0.00 0.00 -0.03 0.03 0.01 0.01 -0.07 0.00 130 1 -0.02 0.14 0.00 0.01 -0.24 -0.01 -0.04 0.36 0.00 131 6 0.00 0.00 -0.04 0.00 0.02 0.01 -0.02 0.00 0.02 132 1 0.04 -0.04 0.26 -0.01 0.05 -0.12 -0.03 0.00 0.01 133 6 0.00 -0.03 -0.04 -0.02 0.03 0.03 -0.02 0.01 0.05 134 1 -0.04 0.13 0.25 0.03 -0.12 -0.24 0.01 -0.08 -0.13 135 6 0.00 -0.01 -0.01 0.03 0.03 0.02 0.00 -0.02 -0.01 136 1 0.03 0.15 0.11 -0.03 -0.19 -0.19 0.01 0.07 0.05 137 6 0.00 -0.01 -0.05 -0.02 0.03 0.04 -0.02 -0.01 0.01 138 1 -0.04 0.07 0.26 0.03 -0.02 -0.25 0.00 -0.07 -0.16 139 6 0.00 -0.04 -0.02 0.03 0.05 0.02 0.02 -0.01 0.00 140 1 0.03 0.16 0.08 -0.03 -0.26 -0.10 0.04 0.09 0.04 141 6 0.00 0.01 -0.02 0.01 0.02 0.00 0.00 -0.03 0.01 142 1 -0.03 -0.13 0.13 -0.01 0.03 0.04 0.03 0.10 -0.13 143 6 0.00 0.04 -0.03 0.01 0.00 0.02 0.01 -0.04 0.00 144 1 -0.02 -0.13 0.09 0.01 -0.01 0.04 0.04 0.14 -0.11 145 6 0.00 -0.04 0.00 -0.02 0.05 0.00 -0.01 -0.06 0.02 146 1 -0.01 0.12 -0.02 0.03 -0.22 0.09 -0.05 0.37 -0.05 147 6 0.00 0.02 -0.05 0.01 0.01 0.03 0.00 0.01 -0.02 148 1 0.04 -0.08 0.23 -0.02 0.07 -0.07 0.00 0.00 0.01 149 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 150 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.08 0.00 151 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.16 -0.08 152 1 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.07 211 212 213 A A A Frequencies -- 798.7237 801.0967 807.8061 Red. masses -- 5.8350 2.5720 3.0045 Frc consts -- 2.1932 0.9725 1.1551 IR Inten -- 0.9894 1.0666 10.1284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 0.00 -0.02 -0.01 0.02 0.06 0.02 2 6 0.05 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 3 6 -0.01 0.00 0.01 0.00 0.02 0.01 -0.01 -0.05 -0.04 4 6 0.06 -0.02 0.00 0.01 0.00 0.02 0.01 0.02 -0.01 5 6 0.05 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.02 6 6 0.03 0.00 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 7 6 0.05 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 8 6 -0.03 0.00 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 9 6 0.03 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.02 10 6 -0.06 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 11 6 -0.03 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 12 6 0.01 -0.01 -0.03 0.00 -0.02 0.02 0.00 -0.02 0.03 13 6 0.08 0.00 -0.01 0.00 -0.02 0.01 0.02 -0.02 0.01 14 6 0.01 0.03 0.01 0.01 0.03 -0.02 0.00 0.04 -0.01 15 6 0.09 0.00 0.03 0.00 -0.01 0.00 0.01 0.02 0.01 16 6 0.08 0.00 0.01 0.00 0.01 0.01 0.02 -0.02 0.01 17 6 0.03 0.00 0.00 0.02 0.01 -0.01 0.02 0.03 -0.02 18 6 0.07 -0.03 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 19 6 -0.03 0.01 -0.02 0.00 0.01 0.01 -0.01 -0.01 0.01 20 6 0.02 0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.01 21 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 6 -0.03 0.03 0.01 -0.02 0.00 0.00 -0.02 -0.02 0.00 23 6 -0.03 0.00 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.01 24 6 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 25 6 0.02 -0.02 0.01 -0.01 0.00 0.00 0.02 -0.01 0.03 26 6 -0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 27 6 0.00 -0.01 -0.04 0.01 -0.03 -0.06 0.01 -0.03 -0.02 28 6 0.08 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 29 6 0.00 0.05 0.01 -0.01 0.02 0.07 -0.02 0.00 0.04 30 6 0.08 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.02 31 6 0.08 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.02 32 6 0.01 -0.02 0.02 0.00 0.00 0.01 0.02 0.00 -0.01 33 6 0.08 0.00 -0.02 0.00 0.01 -0.01 0.02 0.01 -0.01 34 6 -0.03 0.02 -0.02 0.00 0.01 0.02 -0.03 0.07 0.04 35 6 0.02 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 -0.01 36 6 -0.10 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.03 37 6 -0.05 0.04 -0.04 0.01 0.00 -0.02 0.01 -0.01 -0.05 38 6 -0.03 -0.01 0.02 0.00 0.01 0.01 0.01 -0.01 0.01 39 6 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 40 6 0.03 0.00 0.01 0.02 -0.01 0.00 0.02 -0.01 -0.02 41 6 -0.03 -0.03 -0.01 0.02 0.00 0.00 0.02 -0.02 0.00 42 6 0.05 -0.01 -0.01 0.01 0.03 0.00 -0.02 0.01 -0.01 43 6 0.03 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.02 44 6 -0.02 0.03 -0.01 -0.01 0.09 -0.01 0.00 -0.01 -0.01 45 6 0.05 -0.01 0.00 0.01 0.02 0.02 0.00 -0.01 0.02 46 6 0.00 0.00 -0.02 0.01 -0.09 0.00 0.00 0.00 0.00 47 6 0.06 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.01 48 6 0.04 0.02 0.00 0.01 0.02 0.01 0.00 -0.01 0.02 49 6 0.01 0.02 0.02 0.01 0.00 0.00 0.03 0.03 0.00 50 6 0.07 -0.03 0.00 0.00 0.01 0.02 0.02 0.01 0.00 51 6 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.03 52 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 53 6 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 54 6 -0.03 -0.02 0.02 0.00 0.01 0.02 0.03 0.07 0.04 55 6 0.03 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.03 -0.02 56 6 -0.05 -0.04 0.04 -0.01 0.00 -0.02 -0.01 -0.01 -0.05 57 6 0.06 0.02 0.00 -0.01 0.00 0.02 -0.01 0.02 -0.01 58 6 0.02 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.04 0.01 59 6 0.02 0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 -0.03 60 6 0.05 0.02 0.01 0.02 0.00 -0.01 0.01 -0.01 0.03 61 6 0.03 0.02 0.00 0.01 -0.02 0.02 -0.01 -0.01 -0.04 62 6 -0.01 0.03 -0.02 0.01 -0.01 0.07 -0.02 0.00 -0.06 63 6 0.02 -0.01 0.00 -0.01 -0.03 0.00 0.00 -0.02 -0.03 64 6 -0.01 0.00 0.00 -0.01 0.01 -0.07 0.02 -0.04 0.04 65 6 0.05 0.01 0.01 -0.01 0.03 0.00 0.02 0.01 -0.01 66 6 0.03 -0.02 0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.04 67 6 0.02 0.02 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.03 68 6 0.06 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 69 6 -0.04 0.04 -0.02 0.01 -0.01 0.01 -0.02 -0.02 0.00 70 6 0.03 0.00 0.01 0.01 0.00 0.00 -0.03 -0.02 0.02 71 6 -0.07 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.00 72 6 -0.05 0.03 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 73 6 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.03 74 6 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 75 6 0.01 0.02 -0.02 0.00 0.00 0.01 -0.02 0.00 -0.01 76 6 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 77 6 0.09 -0.01 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.01 78 6 0.02 0.02 0.02 -0.01 -0.01 0.01 0.00 -0.03 -0.01 79 6 0.05 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 80 6 0.07 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 81 6 0.05 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.02 82 6 -0.04 -0.04 0.02 -0.01 -0.01 0.01 0.02 -0.02 0.00 83 6 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 84 6 0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 85 6 -0.05 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 86 6 0.08 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.02 87 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 88 6 0.08 0.00 0.01 0.00 -0.02 0.01 -0.02 -0.02 0.01 89 6 0.08 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 -0.01 90 6 0.08 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 0.01 91 6 0.06 0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.01 92 6 0.03 0.00 -0.01 -0.01 0.00 0.00 0.03 -0.02 0.02 93 6 0.08 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 94 6 0.07 0.03 0.00 0.00 0.01 0.02 -0.02 0.01 0.00 95 6 0.08 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.02 96 6 0.05 0.01 0.00 -0.01 0.02 0.02 0.00 -0.01 0.02 97 6 0.06 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.02 98 6 0.04 -0.02 0.00 -0.01 0.02 0.01 0.00 -0.01 0.02 99 6 0.00 -0.02 0.04 0.00 -0.02 -0.01 -0.02 0.06 0.02 100 6 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.05 -0.04 101 6 -0.01 -0.03 0.03 -0.01 -0.01 0.07 0.02 0.00 -0.06 102 6 -0.01 0.00 0.00 0.01 0.01 -0.07 -0.02 -0.04 0.04 103 6 -0.02 -0.03 0.01 0.01 0.09 -0.01 0.00 -0.01 -0.01 104 6 0.00 0.00 0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 105 6 0.00 0.01 0.04 -0.01 -0.03 -0.06 -0.01 -0.03 -0.02 106 6 0.00 -0.05 -0.01 0.01 0.02 0.07 0.02 0.00 0.04 107 6 0.01 0.01 0.03 0.00 -0.02 0.02 0.01 -0.02 0.03 108 6 0.01 -0.03 -0.01 -0.01 0.03 -0.02 0.00 0.04 -0.01 109 6 -0.03 -0.02 0.03 0.02 -0.03 0.04 0.00 0.04 -0.02 110 1 -0.06 0.15 -0.15 -0.02 0.20 -0.20 0.03 -0.08 0.11 111 6 -0.07 -0.01 0.05 0.00 -0.01 -0.04 -0.01 0.02 0.05 112 1 -0.08 -0.11 -0.16 0.02 0.05 0.15 -0.05 -0.06 -0.25 113 6 -0.04 -0.04 0.02 0.01 -0.05 0.03 0.00 0.02 0.00 114 1 -0.07 0.16 -0.12 -0.03 0.23 -0.16 0.02 -0.12 0.10 115 6 -0.06 -0.02 0.02 -0.01 0.05 0.02 0.02 0.02 0.00 116 1 -0.05 0.02 0.07 0.03 -0.24 -0.13 0.03 -0.09 -0.05 117 6 -0.04 -0.02 0.01 -0.01 0.04 0.03 0.01 0.02 0.02 118 1 -0.05 0.02 0.03 0.02 -0.21 -0.16 0.02 -0.08 -0.06 119 6 -0.09 -0.01 -0.03 0.00 0.00 -0.04 -0.02 0.00 -0.03 120 1 -0.06 -0.10 0.05 -0.04 -0.03 0.17 -0.05 -0.01 0.14 121 6 -0.08 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.03 122 1 -0.06 0.02 0.07 -0.01 -0.05 0.15 -0.01 -0.03 0.13 123 6 -0.08 0.02 0.00 0.00 -0.02 0.01 -0.03 -0.03 0.00 124 1 -0.06 -0.06 -0.04 0.02 0.05 -0.01 -0.01 0.15 -0.04 125 6 -0.10 0.02 0.02 -0.01 0.00 0.00 -0.01 -0.04 -0.01 126 1 -0.08 -0.07 0.07 0.00 0.05 0.01 0.03 0.16 0.02 127 6 -0.05 0.01 0.04 -0.02 -0.01 -0.02 -0.01 0.04 0.04 128 1 -0.07 -0.08 -0.17 0.01 0.08 0.15 -0.05 -0.12 -0.26 129 6 -0.10 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.04 -0.01 130 1 -0.08 0.07 -0.07 0.00 0.05 0.01 -0.03 0.16 0.02 131 6 -0.09 0.01 0.03 0.00 0.00 -0.04 0.02 0.00 -0.03 132 1 -0.06 0.10 -0.05 0.04 -0.03 0.17 0.05 -0.01 0.15 133 6 -0.05 -0.01 -0.04 0.02 -0.01 -0.02 0.01 0.04 0.04 134 1 -0.07 0.08 0.17 -0.01 0.08 0.15 0.05 -0.12 -0.26 135 6 -0.04 0.02 -0.01 0.01 0.04 0.03 -0.01 0.02 0.02 136 1 -0.05 -0.02 -0.03 -0.02 -0.21 -0.16 -0.02 -0.08 -0.06 137 6 -0.07 0.01 -0.05 0.00 -0.01 -0.04 0.01 0.02 0.05 138 1 -0.08 0.11 0.16 -0.02 0.05 0.15 0.05 -0.06 -0.25 139 6 -0.06 0.02 -0.02 0.01 0.05 0.02 -0.02 0.02 0.00 140 1 -0.05 -0.02 -0.07 -0.03 -0.24 -0.13 -0.03 -0.09 -0.05 141 6 -0.03 0.02 -0.03 -0.02 -0.03 0.04 0.00 0.04 -0.02 142 1 -0.06 -0.15 0.15 0.02 0.20 -0.20 -0.03 -0.07 0.11 143 6 -0.04 0.04 -0.02 -0.01 -0.05 0.03 0.00 0.02 0.00 144 1 -0.07 -0.16 0.12 0.03 0.23 -0.16 -0.02 -0.11 0.10 145 6 -0.08 -0.02 0.00 0.00 -0.02 0.01 0.03 -0.03 0.00 146 1 -0.06 0.06 0.04 -0.02 0.05 -0.01 0.01 0.15 -0.04 147 6 -0.08 0.00 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.03 148 1 -0.06 -0.02 -0.07 0.01 -0.05 0.15 0.01 -0.04 0.13 149 6 -0.08 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.07 150 6 -0.06 0.00 0.00 0.00 -0.04 0.01 0.00 -0.12 -0.03 151 1 -0.21 0.00 0.00 0.00 -0.06 0.05 0.00 -0.35 0.22 152 1 -0.16 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.18 214 215 216 A A A Frequencies -- 808.2882 810.4061 847.6969 Red. masses -- 2.5984 2.4973 8.5513 Frc consts -- 1.0002 0.9663 3.6205 IR Inten -- 0.0310 0.0109 4.7595 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 -0.01 -0.06 -0.01 0.04 0.01 0.02 2 6 -0.01 0.02 0.00 0.01 -0.01 -0.02 0.04 0.00 -0.02 3 6 0.00 -0.01 -0.03 0.02 0.04 0.06 -0.02 -0.02 0.00 4 6 0.00 0.01 0.01 0.01 0.01 0.02 -0.07 -0.01 0.01 5 6 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.01 0.03 -0.01 6 6 0.01 -0.02 -0.01 0.00 0.01 0.01 0.02 0.00 0.00 7 6 -0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 8 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.04 -0.01 -0.04 9 6 -0.01 -0.02 -0.02 0.01 0.00 0.01 0.10 0.01 0.01 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 11 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.11 0.02 -0.03 12 6 -0.02 -0.03 0.06 0.00 0.00 -0.03 -0.02 0.01 0.01 13 6 0.01 -0.02 0.02 -0.01 0.02 0.01 0.02 0.00 -0.01 14 6 0.01 0.06 -0.02 -0.01 -0.03 0.01 -0.04 -0.02 0.01 15 6 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.10 -0.02 0.05 16 6 0.01 -0.02 0.01 -0.01 0.02 0.02 -0.03 0.02 0.01 17 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 0.12 0.01 -0.02 18 6 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.09 -0.04 0.03 19 6 0.01 0.01 0.01 -0.01 0.00 0.00 -0.09 0.00 -0.02 20 6 0.01 0.03 0.00 0.00 0.01 -0.01 -0.08 0.02 0.00 21 6 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.04 22 6 0.02 -0.01 0.00 0.01 0.00 0.00 -0.03 0.03 0.00 23 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.04 -0.01 -0.04 24 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.02 25 6 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.13 0.00 -0.03 26 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.11 0.02 -0.03 27 6 0.02 -0.05 -0.05 0.01 -0.01 -0.01 -0.04 0.02 0.02 28 6 -0.02 0.00 -0.03 0.00 -0.02 0.00 -0.02 -0.02 -0.02 29 6 -0.02 0.00 0.07 0.01 0.00 0.01 0.01 -0.02 0.00 30 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.01 0.01 0.01 31 6 -0.02 0.01 -0.02 0.00 -0.02 0.00 -0.01 0.01 -0.01 32 6 0.00 0.00 0.02 0.00 0.01 0.02 0.09 -0.01 -0.02 33 6 0.00 0.03 0.00 0.00 0.00 0.00 0.09 0.00 0.02 34 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.10 0.01 -0.04 35 6 -0.01 -0.01 0.02 0.00 0.00 0.02 -0.14 0.00 -0.01 36 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.04 0.06 37 6 0.00 0.01 -0.02 -0.01 0.00 0.00 0.08 0.04 -0.02 38 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.09 0.00 -0.02 39 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.09 0.01 40 6 0.01 0.02 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 41 6 0.02 0.01 0.00 0.01 0.00 0.00 0.03 0.03 0.00 42 6 -0.02 -0.02 0.02 -0.01 -0.01 0.00 -0.06 0.01 0.04 43 6 -0.01 0.02 0.02 0.01 0.00 -0.01 -0.10 0.01 0.01 44 6 -0.01 0.04 -0.03 -0.02 0.05 -0.03 -0.02 0.01 0.00 45 6 0.01 0.02 0.02 0.01 0.02 -0.01 -0.03 0.00 -0.03 46 6 0.02 -0.05 -0.02 0.01 -0.04 -0.02 0.04 -0.02 -0.01 47 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.09 -0.03 0.04 48 6 0.01 0.01 0.03 0.01 0.02 -0.01 0.02 0.03 -0.01 49 6 0.00 -0.01 -0.01 -0.01 -0.03 0.00 -0.09 0.00 -0.01 50 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.05 -0.05 0.01 51 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.01 52 6 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 53 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.10 0.02 -0.02 54 6 0.00 0.00 0.00 0.01 0.01 0.00 0.10 0.01 -0.04 55 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.12 0.01 -0.02 56 6 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.08 0.04 -0.02 57 6 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.07 -0.01 0.01 58 6 0.01 -0.03 0.00 0.00 -0.01 0.01 0.08 0.02 0.00 59 6 -0.02 0.02 0.01 -0.02 0.01 -0.03 0.00 -0.01 -0.01 60 6 -0.01 0.02 0.00 -0.01 -0.02 0.01 0.01 -0.02 -0.01 61 6 -0.02 0.03 0.01 -0.02 0.01 -0.02 -0.02 0.01 0.00 62 6 -0.01 0.00 0.00 0.02 0.01 0.07 0.04 0.02 0.02 63 6 -0.02 -0.02 -0.01 -0.02 -0.01 0.03 0.00 -0.01 -0.01 64 6 -0.01 0.01 -0.02 -0.02 0.05 -0.06 0.01 0.00 0.00 65 6 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.06 0.01 0.04 66 6 -0.02 -0.03 -0.01 -0.02 -0.01 0.02 0.02 0.01 0.00 67 6 -0.01 0.00 0.01 0.00 0.01 -0.03 -0.13 0.00 -0.03 68 6 0.00 -0.01 0.00 0.01 -0.02 -0.02 -0.10 -0.02 0.03 69 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.10 0.02 -0.03 70 6 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.12 0.02 -0.01 71 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 72 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.04 -0.01 73 6 0.02 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 -0.01 74 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 75 6 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.09 -0.01 -0.02 76 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.10 0.02 -0.02 77 6 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.10 -0.02 0.05 78 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.14 0.00 -0.01 79 6 -0.01 -0.02 0.00 0.01 0.01 0.02 -0.04 0.00 -0.02 80 6 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.09 -0.04 0.03 81 6 -0.01 -0.02 0.00 0.01 0.00 0.03 0.01 0.03 -0.01 82 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.10 0.02 -0.03 83 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.04 84 6 0.00 0.01 0.01 -0.01 0.03 0.00 0.09 0.00 -0.01 85 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.04 -0.01 86 6 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 0.01 87 6 0.00 0.00 0.01 0.01 0.03 0.01 0.01 0.01 0.00 88 6 0.01 0.02 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 -0.01 89 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 0.00 0.02 90 6 0.01 0.02 -0.01 -0.01 -0.02 -0.02 0.03 0.02 0.01 91 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.09 -0.03 0.04 92 6 0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.12 0.02 -0.01 93 6 -0.02 0.00 0.03 0.00 0.02 0.00 0.02 -0.02 -0.02 94 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.05 -0.05 0.01 95 6 -0.02 -0.01 0.02 0.00 0.02 0.00 0.01 0.01 -0.01 96 6 0.01 -0.02 -0.02 0.01 -0.02 0.01 0.03 0.00 -0.03 97 6 0.00 0.01 0.00 0.01 0.02 0.02 0.10 -0.02 0.03 98 6 0.01 -0.01 -0.03 0.01 -0.02 0.01 -0.02 0.03 -0.01 99 6 0.02 -0.04 -0.01 -0.01 0.06 0.01 -0.04 0.01 0.02 100 6 0.00 0.01 0.03 0.02 -0.04 -0.06 0.02 -0.02 0.00 101 6 -0.01 0.00 0.00 0.02 -0.01 -0.07 -0.04 0.02 0.02 102 6 -0.01 -0.01 0.02 -0.02 -0.05 0.06 -0.01 0.00 0.00 103 6 -0.01 -0.04 0.03 -0.02 -0.05 0.03 0.02 0.01 0.00 104 6 0.02 0.05 0.02 0.01 0.04 0.02 -0.04 -0.02 -0.01 105 6 0.02 0.05 0.05 0.01 0.01 0.01 0.04 0.02 0.02 106 6 -0.02 0.00 -0.07 0.01 0.00 -0.01 -0.01 -0.02 0.00 107 6 -0.02 0.03 -0.06 0.00 0.00 0.03 0.02 0.01 0.01 108 6 0.01 -0.06 0.02 -0.01 0.03 -0.01 0.04 -0.02 0.01 109 6 0.00 0.00 0.03 0.01 -0.04 0.04 0.00 -0.01 0.00 110 1 -0.04 0.09 -0.11 -0.03 0.17 -0.20 0.01 0.05 0.00 111 6 -0.01 -0.01 0.01 -0.01 -0.02 -0.06 0.05 0.01 -0.02 112 1 -0.03 -0.01 -0.06 0.05 0.07 0.29 0.10 -0.07 0.05 113 6 0.03 -0.02 0.03 0.00 -0.05 0.02 -0.06 -0.03 0.00 114 1 0.01 0.12 -0.06 -0.05 0.22 -0.14 -0.08 0.04 -0.03 115 6 0.01 0.05 0.02 -0.02 0.02 0.02 0.09 0.03 0.00 116 1 0.06 -0.24 -0.11 0.00 -0.10 -0.04 0.14 -0.05 0.05 117 6 0.00 0.04 0.04 0.01 0.01 0.02 -0.07 -0.01 -0.03 118 1 0.04 -0.21 -0.16 0.04 -0.09 -0.07 -0.12 -0.04 0.06 119 6 0.01 0.00 -0.05 0.02 0.01 0.00 0.06 0.01 0.02 120 1 -0.04 -0.02 0.26 0.03 0.00 -0.04 0.07 0.00 -0.01 121 6 0.01 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 0.00 122 1 -0.04 -0.09 0.22 -0.02 0.01 -0.03 -0.03 -0.05 -0.03 123 6 -0.01 -0.05 0.01 -0.01 0.03 -0.02 -0.08 0.01 -0.03 124 1 0.03 0.22 -0.04 -0.04 -0.18 0.04 -0.14 0.00 0.07 125 6 0.01 -0.04 -0.01 0.01 0.04 0.00 0.10 -0.02 -0.03 126 1 0.05 0.23 0.02 -0.01 -0.17 -0.01 0.15 0.03 0.05 127 6 0.03 0.00 0.02 0.00 -0.04 -0.05 -0.08 0.02 0.01 128 1 0.02 -0.04 -0.04 0.06 0.16 0.27 -0.11 -0.02 0.03 129 6 0.01 0.04 0.01 0.01 -0.04 0.00 -0.10 -0.02 -0.03 130 1 0.05 -0.23 -0.01 -0.01 0.17 0.01 -0.15 0.03 0.05 131 6 0.01 0.00 0.05 0.02 -0.01 0.00 -0.06 0.01 0.02 132 1 -0.04 0.02 -0.26 0.03 0.00 0.04 -0.07 0.00 -0.01 133 6 0.03 0.01 -0.02 0.00 0.04 0.05 0.08 0.02 0.01 134 1 0.02 0.04 0.04 0.06 -0.16 -0.27 0.11 -0.02 0.03 135 6 0.00 -0.04 -0.04 0.01 -0.01 -0.02 0.07 -0.01 -0.03 136 1 0.04 0.20 0.16 0.04 0.09 0.07 0.12 -0.04 0.06 137 6 -0.01 0.01 -0.01 -0.01 0.02 0.06 -0.05 0.01 -0.02 138 1 -0.03 0.01 0.06 0.05 -0.07 -0.29 -0.10 -0.07 0.05 139 6 0.01 -0.05 -0.02 -0.02 -0.02 -0.02 -0.09 0.03 0.00 140 1 0.06 0.24 0.11 0.00 0.10 0.04 -0.14 -0.05 0.05 141 6 0.00 0.00 -0.03 0.01 0.04 -0.04 0.00 -0.01 0.00 142 1 -0.04 -0.09 0.11 -0.03 -0.17 0.20 -0.01 0.05 0.00 143 6 0.03 0.02 -0.03 0.00 0.05 -0.02 0.06 -0.03 0.00 144 1 0.01 -0.12 0.06 -0.05 -0.22 0.14 0.08 0.04 -0.03 145 6 -0.01 0.05 -0.01 -0.01 -0.03 0.02 0.08 0.01 -0.03 146 1 0.03 -0.22 0.04 -0.04 0.18 -0.04 0.14 0.00 0.07 147 6 0.01 -0.02 0.04 -0.02 -0.01 -0.02 0.01 0.00 0.00 148 1 -0.04 0.09 -0.22 -0.02 -0.01 0.03 0.03 -0.05 -0.03 149 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.04 0.08 150 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 151 1 -0.07 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.07 152 1 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.10 217 218 219 A A A Frequencies -- 852.0925 853.2591 858.2740 Red. masses -- 7.2071 4.3138 7.1327 Frc consts -- 3.0831 1.8504 3.0957 IR Inten -- 19.7175 0.2804 31.2728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 0.00 0.06 2 6 -0.02 -0.04 0.02 0.01 0.04 -0.04 0.03 -0.01 -0.02 3 6 0.01 0.01 0.01 0.00 0.00 -0.02 0.06 -0.04 0.06 4 6 0.04 0.04 -0.01 -0.03 -0.02 0.00 0.03 0.01 0.00 5 6 0.00 -0.02 -0.01 0.00 0.06 0.00 0.06 0.05 -0.03 6 6 -0.14 -0.02 -0.01 0.03 -0.04 -0.02 0.01 0.05 0.03 7 6 -0.10 0.04 0.03 0.07 -0.01 -0.01 -0.01 0.03 0.00 8 6 0.10 -0.02 -0.02 -0.01 0.02 -0.02 0.02 0.01 0.03 9 6 0.11 -0.01 -0.03 0.02 -0.02 -0.04 0.04 0.01 0.05 10 6 0.00 0.03 0.01 -0.07 0.00 0.00 0.00 -0.01 -0.02 11 6 0.01 0.00 -0.04 -0.02 0.01 0.03 0.02 -0.01 0.03 12 6 0.05 -0.02 -0.04 -0.02 0.01 0.03 -0.03 0.06 0.02 13 6 0.01 -0.01 -0.03 -0.02 0.00 0.00 0.04 0.02 0.06 14 6 -0.02 -0.03 -0.03 -0.01 -0.01 0.00 -0.02 0.01 0.08 15 6 -0.01 0.02 0.01 -0.06 -0.01 0.01 -0.05 -0.02 -0.02 16 6 -0.01 0.01 -0.03 -0.04 0.00 0.00 -0.01 -0.01 0.05 17 6 -0.01 -0.02 0.02 -0.01 -0.06 0.04 -0.14 0.00 0.01 18 6 -0.03 -0.02 0.03 0.02 -0.01 0.01 -0.09 0.03 -0.04 19 6 0.05 -0.04 0.01 0.01 0.04 -0.02 0.02 -0.03 0.00 20 6 0.09 -0.02 0.00 -0.03 -0.06 -0.01 0.00 -0.02 0.01 21 6 0.00 0.06 0.02 -0.09 0.00 0.00 0.00 -0.04 -0.04 22 6 -0.10 -0.03 -0.03 -0.04 0.04 0.03 0.03 -0.02 -0.01 23 6 -0.10 -0.02 -0.02 -0.01 -0.02 0.02 -0.02 0.01 0.03 24 6 0.00 0.02 0.07 -0.05 0.00 0.00 0.00 0.01 -0.03 25 6 0.02 0.00 -0.02 0.02 0.00 -0.03 -0.02 0.00 0.02 26 6 -0.01 0.00 -0.04 -0.02 -0.01 -0.03 -0.02 -0.01 0.03 27 6 0.00 0.03 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 28 6 0.03 0.00 0.01 -0.02 0.03 -0.01 -0.02 -0.07 -0.01 29 6 -0.02 0.03 0.00 -0.01 -0.02 -0.01 -0.03 -0.05 0.04 30 6 -0.10 0.05 0.02 0.01 0.01 0.00 0.01 -0.03 -0.03 31 6 -0.01 -0.02 -0.01 -0.01 0.05 0.02 -0.05 -0.03 -0.04 32 6 0.10 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0.02 -0.01 0.00 51 6 -0.11 -0.03 -0.02 -0.01 -0.01 -0.03 0.03 0.02 0.03 52 6 -0.15 -0.02 -0.02 -0.01 -0.05 -0.02 0.05 0.01 0.01 53 6 0.05 0.00 -0.03 0.02 0.00 0.01 0.05 0.00 0.01 54 6 0.00 -0.04 -0.04 -0.01 0.04 0.05 0.03 -0.01 -0.02 55 6 0.01 -0.02 0.02 -0.01 0.06 -0.04 0.14 0.00 0.01 56 6 0.04 0.01 -0.03 -0.01 0.01 -0.05 0.09 -0.01 0.04 57 6 -0.04 0.04 -0.01 -0.03 0.02 0.00 -0.03 0.01 0.00 58 6 -0.09 -0.02 0.00 -0.03 0.06 0.01 0.00 -0.02 0.01 59 6 0.04 0.01 0.02 0.06 -0.04 -0.02 0.01 -0.01 0.03 60 6 0.10 0.04 0.03 0.07 0.01 0.01 0.01 0.03 0.00 61 6 -0.01 0.01 0.01 0.05 -0.02 -0.04 -0.03 -0.03 -0.02 62 6 -0.02 -0.01 -0.02 0.01 0.03 0.01 0.02 0.10 0.01 63 6 -0.04 0.01 0.02 0.06 0.04 0.02 -0.01 -0.01 0.03 64 6 0.03 0.00 0.01 0.01 0.01 0.00 0.00 0.05 0.04 65 6 0.08 0.02 0.04 0.03 -0.01 -0.03 0.06 -0.03 -0.04 66 6 0.01 0.01 0.01 0.05 0.02 0.04 0.03 -0.03 -0.02 67 6 -0.02 0.00 -0.02 0.02 0.00 0.03 0.02 0.00 0.02 68 6 0.00 -0.01 0.04 0.03 0.01 -0.02 -0.01 0.01 -0.06 69 6 0.02 -0.04 0.02 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0.02 0.00 -0.06 143 6 0.08 -0.02 -0.01 -0.07 0.03 0.01 0.07 -0.06 -0.01 144 1 0.14 0.06 0.08 -0.06 -0.01 0.08 0.10 0.09 -0.09 145 6 0.03 0.02 0.01 0.02 0.01 0.00 0.13 0.01 -0.08 146 1 0.05 -0.02 0.05 0.00 -0.03 -0.04 0.16 -0.09 -0.03 147 6 -0.08 -0.03 0.03 0.02 0.00 0.01 0.00 0.00 -0.01 148 1 -0.16 0.11 -0.04 0.00 0.03 -0.03 0.06 -0.11 0.01 149 6 0.00 0.04 0.08 0.05 0.00 0.00 0.00 -0.03 -0.06 150 6 0.00 0.03 0.12 0.06 0.00 0.00 0.00 0.09 -0.15 151 1 0.00 0.34 -0.17 0.70 0.00 0.00 0.00 -0.06 -0.07 152 1 0.00 -0.04 -0.13 0.36 0.00 0.00 0.00 0.08 -0.06 220 221 222 A A A Frequencies -- 866.8086 867.9039 869.6088 Red. masses -- 7.2495 7.5037 10.2160 Frc consts -- 3.2093 3.3302 4.5518 IR Inten -- 7.8411 2.9940 0.0519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.04 0.04 -0.10 0.01 0.03 -0.03 2 6 0.07 -0.03 0.02 -0.02 0.00 0.01 0.09 0.01 -0.03 3 6 0.01 -0.05 0.04 0.02 0.07 -0.02 0.02 -0.01 0.02 4 6 -0.02 -0.05 -0.02 0.06 -0.04 0.02 0.06 0.00 0.00 5 6 0.04 -0.03 0.00 0.04 -0.01 0.00 0.08 0.04 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0.04 -0.03 0.00 0.09 0.02 -0.02 81 6 -0.04 -0.03 0.00 -0.04 -0.01 0.00 0.08 -0.04 0.01 82 6 -0.03 0.00 0.02 -0.04 0.02 -0.01 0.01 0.04 0.02 83 6 0.00 0.06 -0.04 0.00 -0.05 0.03 0.06 0.00 0.00 84 6 -0.06 0.03 0.00 0.01 0.07 -0.02 -0.05 -0.04 0.00 85 6 -0.02 -0.04 0.02 0.02 0.01 0.01 0.04 -0.04 0.03 86 6 0.05 -0.04 -0.01 0.06 -0.01 0.02 -0.09 -0.03 -0.02 87 6 0.01 0.01 0.02 0.04 0.07 0.04 -0.06 -0.03 -0.02 88 6 -0.02 -0.02 -0.05 -0.06 -0.01 0.02 0.02 0.05 0.10 89 6 0.00 -0.01 -0.04 0.04 -0.03 -0.03 0.05 -0.02 -0.04 90 6 0.01 0.01 -0.06 -0.08 -0.02 -0.03 -0.01 -0.03 0.10 91 6 -0.09 -0.02 -0.02 0.01 -0.05 0.05 -0.01 0.01 0.00 92 6 -0.09 -0.04 0.04 -0.05 0.05 -0.02 -0.02 0.07 -0.05 93 6 0.04 0.04 0.00 -0.07 0.01 0.01 -0.08 0.05 0.01 94 6 -0.04 0.04 -0.03 -0.05 -0.05 -0.02 -0.06 0.00 0.00 95 6 0.07 0.04 0.01 0.00 0.00 0.00 -0.09 0.02 0.03 96 6 0.06 -0.04 0.03 0.03 -0.02 0.03 -0.07 -0.01 0.08 97 6 0.01 0.02 -0.02 -0.04 -0.02 -0.01 -0.08 0.01 -0.03 98 6 0.01 -0.01 -0.02 0.07 -0.02 0.00 -0.04 -0.06 0.06 99 6 -0.01 0.03 0.03 -0.04 0.04 -0.10 0.01 -0.03 0.03 100 6 -0.01 -0.05 0.04 -0.02 0.07 -0.02 0.02 0.01 -0.02 101 6 -0.03 0.00 0.01 0.01 0.06 -0.04 0.03 -0.04 -0.02 102 6 -0.05 -0.04 0.02 0.03 0.07 0.05 0.03 0.05 -0.01 103 6 -0.02 0.05 0.11 0.04 0.01 -0.05 0.00 -0.01 0.01 104 6 0.02 -0.03 0.13 0.04 0.03 0.03 0.00 0.01 0.00 105 6 0.05 0.04 0.01 0.02 0.07 -0.08 -0.03 -0.05 0.00 106 6 0.04 0.00 0.01 0.00 0.10 0.01 -0.03 0.04 -0.02 107 6 0.01 0.07 0.05 -0.04 0.04 -0.01 -0.02 -0.01 -0.01 108 6 0.00 -0.01 0.05 -0.05 0.05 0.06 -0.01 0.04 0.02 109 6 0.06 -0.01 -0.07 0.06 -0.02 -0.02 -0.07 0.01 0.01 110 1 0.13 -0.11 0.14 -0.01 -0.08 -0.11 -0.06 0.04 0.02 111 6 0.00 0.02 -0.01 -0.07 -0.06 0.04 -0.10 -0.01 0.03 112 1 0.05 -0.05 0.06 -0.07 -0.12 -0.08 -0.08 -0.10 -0.01 113 6 -0.04 -0.01 -0.04 0.03 -0.02 -0.01 -0.05 -0.02 0.01 114 1 0.00 -0.09 -0.06 -0.02 0.11 -0.02 -0.02 -0.02 -0.07 115 6 0.06 0.01 -0.04 0.00 -0.04 0.03 0.05 0.02 0.01 116 1 0.02 0.08 -0.07 -0.04 0.12 0.05 0.02 0.01 -0.07 117 6 -0.06 0.01 -0.07 0.05 -0.02 0.03 0.08 0.00 0.01 118 1 -0.15 0.12 0.14 -0.01 -0.09 0.11 0.06 -0.03 0.03 119 6 -0.02 -0.04 -0.01 -0.09 -0.06 -0.02 0.11 0.02 0.02 120 1 -0.09 0.06 0.09 -0.07 -0.12 0.04 0.08 0.10 -0.02 121 6 0.11 -0.05 0.00 0.04 -0.07 0.00 0.09 -0.01 0.02 122 1 0.10 -0.06 -0.05 0.09 0.03 -0.13 0.06 -0.07 -0.05 123 6 0.01 0.00 -0.03 -0.02 -0.02 0.02 0.02 0.01 0.01 124 1 0.05 -0.05 -0.09 0.07 0.11 -0.12 0.02 0.00 0.00 125 6 -0.01 -0.01 -0.03 -0.06 -0.01 0.01 -0.02 -0.01 0.01 126 1 -0.02 0.07 -0.08 0.01 0.07 0.12 -0.03 -0.01 0.00 127 6 -0.10 0.04 0.00 0.04 -0.06 0.02 -0.09 0.02 0.02 128 1 -0.09 0.05 -0.05 0.05 -0.03 0.10 -0.06 0.06 -0.07 129 6 0.01 -0.01 -0.03 0.06 -0.01 0.01 -0.02 0.01 -0.01 130 1 0.02 0.07 -0.08 -0.01 0.07 0.12 -0.03 0.01 0.00 131 6 0.02 -0.04 -0.01 0.09 -0.06 -0.02 0.11 -0.02 -0.02 132 1 0.09 0.06 0.09 0.07 -0.12 0.04 0.08 -0.10 0.02 133 6 0.10 0.04 0.00 -0.04 -0.06 0.02 -0.09 -0.02 -0.02 134 1 0.09 0.05 -0.05 -0.05 -0.03 0.10 -0.06 -0.06 0.07 135 6 0.06 0.01 -0.07 -0.05 -0.02 0.03 0.08 0.00 -0.01 136 1 0.15 0.12 0.14 0.01 -0.09 0.11 0.06 0.03 -0.03 137 6 0.00 0.02 -0.01 0.07 -0.06 0.04 -0.10 0.01 -0.03 138 1 -0.05 -0.05 0.06 0.07 -0.12 -0.08 -0.08 0.10 0.01 139 6 -0.06 0.01 -0.04 0.00 -0.04 0.03 0.05 -0.02 -0.01 140 1 -0.02 0.08 -0.07 0.04 0.12 0.05 0.02 -0.01 0.07 141 6 -0.06 -0.01 -0.07 -0.06 -0.02 -0.02 -0.07 -0.01 -0.01 142 1 -0.13 -0.11 0.14 0.01 -0.08 -0.11 -0.06 -0.04 -0.02 143 6 0.04 -0.01 -0.04 -0.03 -0.02 -0.01 -0.05 0.02 -0.01 144 1 0.00 -0.09 -0.06 0.02 0.11 -0.02 -0.02 0.01 0.07 145 6 -0.01 0.00 -0.03 0.02 -0.02 0.02 0.02 -0.01 -0.01 146 1 -0.05 -0.05 -0.09 -0.07 0.11 -0.12 0.02 0.00 0.00 147 6 -0.11 -0.05 0.00 -0.04 -0.07 0.00 0.09 0.01 -0.02 148 1 -0.10 -0.06 -0.05 -0.09 0.03 -0.13 0.06 0.07 0.05 149 6 0.00 -0.02 -0.04 0.00 0.02 0.03 -0.05 0.00 0.00 150 6 0.00 0.03 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 151 1 0.00 -0.03 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 152 1 0.00 0.02 0.03 0.00 -0.01 -0.02 -0.03 0.00 0.00 223 224 225 A A A Frequencies -- 870.0240 881.2675 881.7484 Red. masses -- 5.6914 7.1948 6.8418 Frc consts -- 2.5382 3.2922 3.1341 IR Inten -- 17.4767 6.4881 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 -0.02 -0.01 -0.01 -0.01 -0.01 0.07 2 6 -0.02 0.05 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.01 3 6 0.00 0.04 -0.05 0.02 0.01 0.01 0.00 -0.05 0.02 4 6 0.08 0.02 0.00 0.07 0.01 0.00 0.01 0.07 -0.01 5 6 0.01 0.03 0.01 0.03 -0.01 -0.01 -0.02 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.09 -0.01 -0.01 -0.01 0.01 0.00 7 6 0.02 -0.01 0.01 -0.08 0.01 0.01 0.01 0.05 0.04 8 6 -0.01 -0.01 0.03 0.07 -0.01 -0.02 -0.02 -0.04 -0.08 9 6 -0.03 0.00 -0.01 0.10 0.00 -0.01 0.03 0.00 0.01 10 6 0.00 0.02 -0.06 0.00 -0.01 0.06 0.02 0.00 0.00 11 6 -0.05 -0.01 -0.03 -0.06 0.01 0.00 0.01 0.04 -0.07 12 6 -0.01 0.04 0.05 -0.02 -0.02 0.00 -0.01 0.06 0.03 13 6 -0.02 -0.01 0.03 -0.02 0.01 0.00 -0.01 0.02 0.02 14 6 0.01 0.02 0.04 0.02 0.01 -0.02 0.00 0.00 0.05 15 6 -0.05 0.00 -0.02 0.08 0.00 0.00 0.01 0.01 -0.06 16 6 -0.02 -0.02 -0.02 0.04 -0.01 0.01 -0.03 -0.01 0.03 17 6 -0.02 -0.02 0.02 -0.09 0.00 0.00 -0.01 0.00 0.00 18 6 -0.02 0.02 -0.02 -0.07 0.01 -0.01 0.00 0.05 -0.03 19 6 0.08 -0.01 -0.01 0.05 -0.01 0.01 -0.01 -0.08 0.01 20 6 0.11 -0.02 0.00 0.07 0.00 0.00 0.03 0.00 0.00 21 6 0.00 0.08 0.05 0.00 0.02 0.00 0.00 0.00 0.00 22 6 0.01 0.03 0.00 -0.07 -0.02 -0.01 0.00 -0.05 -0.04 23 6 0.01 -0.01 0.03 -0.07 -0.01 -0.02 -0.02 0.04 0.08 24 6 0.00 0.04 0.08 0.00 0.00 0.02 -0.06 0.00 0.00 25 6 0.10 0.00 0.00 0.08 0.00 -0.01 -0.02 0.01 -0.04 26 6 0.05 -0.01 -0.03 0.06 0.01 0.00 0.01 -0.04 0.07 27 6 -0.01 -0.05 0.04 -0.02 0.01 0.01 0.00 0.05 -0.06 28 6 0.00 0.01 -0.02 -0.03 0.00 -0.01 0.00 0.06 0.00 29 6 -0.03 -0.05 0.01 0.03 -0.01 -0.01 0.01 0.08 0.00 30 6 0.01 0.03 0.02 0.08 -0.02 -0.01 0.01 -0.08 -0.04 31 6 -0.01 0.05 0.01 0.04 -0.01 0.01 -0.02 0.04 0.03 32 6 -0.03 0.00 0.00 -0.09 0.00 0.01 -0.05 -0.01 -0.02 33 6 -0.03 0.01 0.03 -0.07 -0.01 -0.02 -0.05 -0.03 -0.08 34 6 -0.02 -0.06 -0.01 0.06 0.02 0.03 0.01 0.00 0.07 35 6 -0.06 0.02 0.00 0.10 -0.01 0.01 0.02 0.01 -0.01 36 6 0.00 -0.04 0.00 0.00 0.03 -0.03 0.02 0.00 0.00 37 6 -0.02 -0.02 0.05 -0.06 -0.02 -0.01 0.00 -0.05 0.03 38 6 -0.08 -0.01 -0.01 -0.05 -0.01 0.01 -0.01 0.08 -0.01 39 6 0.00 -0.02 0.00 0.00 0.04 0.01 -0.03 0.00 0.00 40 6 -0.01 0.00 0.00 0.09 -0.01 -0.01 -0.01 -0.01 0.00 41 6 -0.01 0.03 0.00 0.07 -0.02 -0.01 0.00 0.05 0.04 42 6 0.04 0.01 -0.02 -0.09 0.01 0.01 0.02 -0.04 -0.08 43 6 0.03 0.00 -0.01 -0.10 0.00 -0.01 0.03 0.00 -0.01 44 6 0.01 0.00 -0.02 -0.03 0.02 0.00 0.00 -0.04 -0.06 45 6 -0.02 0.00 0.04 -0.03 -0.01 -0.01 0.03 0.01 -0.05 46 6 0.03 -0.01 0.00 0.02 -0.01 0.00 0.01 0.03 -0.08 47 6 0.03 -0.02 0.00 0.07 -0.01 0.01 0.02 -0.06 0.06 48 6 0.02 -0.04 0.05 0.03 0.01 0.00 0.00 0.04 -0.03 49 6 0.07 -0.01 0.00 -0.11 0.02 0.00 -0.04 -0.04 0.00 50 6 0.05 0.00 0.00 -0.09 -0.02 0.00 -0.04 -0.08 0.00 51 6 0.01 -0.04 -0.03 0.07 0.02 0.01 -0.01 0.08 0.03 52 6 0.02 -0.02 -0.01 0.10 0.01 0.01 0.02 -0.03 -0.03 53 6 -0.02 -0.01 -0.03 -0.07 0.00 0.02 0.02 0.04 0.09 54 6 0.02 -0.06 -0.01 -0.06 0.02 0.03 0.01 0.00 -0.07 55 6 0.02 -0.02 0.02 0.09 0.00 0.00 -0.01 0.00 0.00 56 6 0.02 -0.02 0.05 0.06 -0.02 -0.01 0.00 0.05 -0.03 57 6 -0.08 0.02 0.00 -0.07 0.01 0.00 0.01 -0.07 0.01 58 6 -0.11 -0.02 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 59 6 -0.01 -0.05 -0.03 0.03 0.00 0.01 0.03 0.03 0.02 60 6 -0.02 -0.01 0.01 0.08 0.01 0.01 0.01 -0.05 -0.04 61 6 0.01 -0.02 -0.05 -0.03 0.01 -0.01 0.00 0.01 0.03 62 6 -0.03 -0.02 -0.01 -0.02 0.02 -0.01 0.00 -0.07 0.02 63 6 0.01 -0.05 -0.03 -0.03 0.00 0.01 0.03 -0.03 -0.02 64 6 0.00 -0.04 -0.02 0.02 0.01 0.02 0.00 -0.06 -0.05 65 6 -0.04 0.01 -0.02 0.09 0.01 0.01 0.02 0.04 0.08 66 6 -0.01 -0.02 -0.05 0.03 0.01 -0.01 0.00 -0.01 -0.03 67 6 -0.10 0.00 0.00 -0.08 0.00 -0.01 -0.02 -0.01 0.04 68 6 -0.08 0.01 0.02 -0.07 -0.01 0.01 -0.01 -0.03 0.08 69 6 0.02 0.04 -0.01 0.06 0.01 -0.02 -0.02 0.07 -0.07 70 6 0.03 0.00 -0.01 0.09 0.01 0.00 0.03 -0.03 0.02 71 6 0.00 0.00 0.01 0.00 -0.03 0.01 0.07 0.00 0.00 72 6 0.06 0.01 0.01 -0.08 0.03 0.00 0.03 0.10 0.01 73 6 -0.01 -0.04 -0.03 -0.07 0.02 0.01 -0.01 -0.08 -0.03 74 6 0.00 -0.04 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 75 6 0.03 0.00 0.00 0.09 0.00 0.01 -0.05 0.01 0.02 76 6 0.02 -0.01 -0.03 0.07 0.00 0.02 0.02 -0.04 -0.09 77 6 0.05 0.00 -0.02 -0.08 0.00 -0.01 0.01 -0.01 0.06 78 6 0.06 0.02 0.00 -0.10 -0.01 0.01 0.02 -0.01 0.01 79 6 0.02 0.05 -0.02 0.03 -0.01 0.01 0.01 0.00 -0.01 80 6 0.02 0.02 -0.02 0.07 0.01 -0.01 0.00 -0.05 0.03 81 6 -0.01 0.03 0.01 -0.03 -0.01 -0.01 -0.02 0.01 0.00 82 6 -0.02 0.04 -0.01 -0.06 0.01 -0.02 -0.02 -0.07 0.07 83 6 0.00 0.05 -0.05 0.00 -0.05 0.03 -0.06 0.00 0.00 84 6 -0.07 -0.01 0.00 0.11 0.02 0.00 -0.04 0.04 0.00 85 6 -0.06 0.01 0.01 0.08 0.03 0.00 0.03 -0.10 -0.01 86 6 -0.01 0.03 0.02 -0.08 -0.02 -0.01 0.01 0.08 0.04 87 6 -0.02 -0.02 -0.01 -0.10 0.01 0.01 0.02 0.03 0.03 88 6 0.02 -0.01 0.03 0.02 0.01 0.00 -0.01 -0.02 -0.02 89 6 0.03 0.01 0.03 0.07 -0.01 -0.03 -0.05 0.03 0.08 90 6 0.02 -0.02 -0.02 -0.04 -0.01 0.01 -0.03 0.01 -0.03 91 6 -0.03 -0.02 0.00 -0.07 -0.01 0.01 0.02 0.06 -0.06 92 6 -0.03 0.00 -0.01 -0.09 0.01 0.00 0.03 0.03 -0.02 93 6 0.00 0.01 -0.02 0.03 0.00 -0.01 0.00 -0.06 0.00 94 6 -0.05 0.00 0.00 0.09 -0.02 0.00 -0.04 0.08 0.00 95 6 0.01 0.05 0.01 -0.04 -0.01 0.01 -0.02 -0.04 -0.03 96 6 0.02 0.00 0.04 0.03 -0.01 -0.01 0.03 -0.01 0.05 97 6 0.09 0.01 0.02 0.07 -0.01 0.01 -0.01 0.03 -0.08 98 6 -0.02 -0.04 0.05 -0.03 0.01 0.00 0.00 -0.04 0.03 99 6 -0.02 0.02 -0.04 0.02 -0.01 -0.01 -0.01 0.01 -0.07 100 6 0.00 0.04 -0.05 -0.02 0.01 0.01 0.00 0.05 -0.02 101 6 0.03 -0.02 -0.01 0.02 0.02 -0.01 0.00 0.07 -0.02 102 6 0.00 -0.04 -0.02 -0.02 0.01 0.02 0.00 0.06 0.05 103 6 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.04 0.06 104 6 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.01 -0.03 0.08 105 6 0.01 -0.05 0.04 0.02 0.01 0.01 0.00 -0.05 0.06 106 6 0.03 -0.05 0.01 -0.03 -0.01 -0.01 0.01 -0.08 0.00 107 6 0.01 0.04 0.05 0.02 -0.02 0.00 -0.01 -0.06 -0.03 108 6 -0.01 0.02 0.04 -0.02 0.01 -0.02 0.00 0.00 -0.05 109 6 -0.05 0.02 0.02 0.07 0.00 -0.03 -0.05 0.02 0.05 110 1 -0.07 0.01 -0.01 0.12 0.02 0.06 -0.05 0.16 -0.03 111 6 -0.09 -0.02 0.04 -0.06 -0.01 0.02 0.02 0.03 -0.03 112 1 -0.16 0.04 -0.10 -0.10 0.04 -0.04 0.01 0.11 0.07 113 6 0.06 0.03 0.02 -0.08 -0.03 0.00 0.02 0.04 0.03 114 1 0.09 -0.04 0.01 -0.13 0.07 0.03 0.02 -0.06 0.12 115 6 0.10 0.04 -0.02 0.06 0.02 0.00 -0.05 -0.04 0.04 116 1 0.16 -0.10 0.00 0.10 -0.04 0.04 -0.05 0.08 0.15 117 6 -0.06 0.02 -0.02 -0.06 -0.01 -0.02 0.02 -0.02 0.05 118 1 -0.08 -0.02 0.01 -0.10 -0.01 0.07 0.03 -0.14 -0.02 119 6 -0.05 -0.01 -0.03 0.08 0.02 0.03 -0.02 -0.04 -0.01 120 1 -0.11 0.05 0.09 0.14 -0.07 -0.04 -0.02 -0.08 0.08 121 6 0.01 0.01 -0.02 -0.08 0.02 -0.02 0.05 -0.05 0.00 122 1 -0.01 -0.03 0.07 -0.13 -0.08 0.02 0.05 -0.03 -0.16 123 6 0.03 -0.02 0.01 0.06 -0.01 0.02 0.01 0.00 -0.03 124 1 0.05 0.07 -0.01 0.10 0.01 -0.06 0.02 -0.10 -0.03 125 6 0.06 -0.03 -0.02 -0.07 0.02 0.02 0.04 -0.02 -0.04 126 1 0.09 0.08 0.01 -0.12 -0.05 -0.06 0.01 0.11 -0.10 127 6 0.05 -0.01 0.02 0.06 -0.02 -0.01 -0.02 0.04 0.00 128 1 0.06 0.00 -0.05 0.11 0.07 0.01 -0.02 0.01 -0.13 129 6 -0.06 -0.03 -0.02 0.07 0.02 0.02 0.04 0.02 0.04 130 1 -0.09 0.08 0.01 0.12 -0.05 -0.06 0.01 -0.11 0.10 131 6 0.05 -0.01 -0.03 -0.08 0.02 0.03 -0.02 0.04 0.01 132 1 0.11 0.05 0.09 -0.14 -0.07 -0.04 -0.02 0.08 -0.08 133 6 -0.05 -0.01 0.02 -0.06 -0.02 -0.01 -0.02 -0.04 0.00 134 1 -0.06 0.00 -0.05 -0.11 0.07 0.01 -0.02 -0.01 0.13 135 6 0.06 0.02 -0.02 0.06 -0.01 -0.02 0.02 0.02 -0.05 136 1 0.08 -0.02 0.01 0.10 -0.01 0.07 0.03 0.14 0.02 137 6 0.09 -0.02 0.04 0.06 -0.01 0.02 0.02 -0.03 0.03 138 1 0.16 0.04 -0.10 0.10 0.04 -0.04 0.01 -0.11 -0.07 139 6 -0.10 0.04 -0.02 -0.06 0.02 0.00 -0.05 0.04 -0.04 140 1 -0.16 -0.10 0.00 -0.10 -0.04 0.04 -0.05 -0.08 -0.15 141 6 0.05 0.02 0.02 -0.07 0.00 -0.03 -0.05 -0.02 -0.05 142 1 0.07 0.01 -0.01 -0.12 0.02 0.06 -0.05 -0.16 0.03 143 6 -0.06 0.03 0.02 0.08 -0.03 0.00 0.02 -0.04 -0.03 144 1 -0.09 -0.04 0.01 0.13 0.07 0.03 0.02 0.06 -0.12 145 6 -0.03 -0.02 0.01 -0.06 -0.01 0.02 0.01 0.00 0.03 146 1 -0.05 0.07 -0.01 -0.10 0.01 -0.06 0.02 0.10 0.03 147 6 -0.01 0.01 -0.02 0.08 0.02 -0.02 0.05 0.05 0.00 148 1 0.01 -0.03 0.07 0.13 -0.08 0.02 0.05 0.03 0.16 149 6 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.08 0.00 0.00 150 6 0.00 0.10 0.08 0.00 -0.01 -0.05 0.01 0.00 0.00 151 1 0.00 0.40 -0.29 0.00 -0.17 0.15 -0.23 0.00 0.00 152 1 0.00 -0.02 -0.17 0.00 0.01 0.11 -0.02 0.00 0.00 226 227 228 A A A Frequencies -- 906.8366 919.4446 921.7837 Red. masses -- 3.4530 4.5840 7.7883 Frc consts -- 1.6730 2.2832 3.8990 IR Inten -- 0.7116 0.0071 6.7841 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.02 0.05 -0.04 -0.03 0.03 2 6 0.02 -0.04 0.02 0.04 0.00 -0.01 -0.09 0.01 0.00 3 6 0.02 -0.04 0.04 -0.01 -0.04 0.02 -0.04 0.01 -0.03 4 6 -0.02 0.02 -0.01 -0.05 0.01 -0.01 -0.03 0.02 0.01 5 6 0.01 -0.03 -0.01 -0.05 0.00 0.02 -0.09 0.01 0.01 6 6 -0.03 0.03 0.03 0.00 0.00 0.02 0.06 -0.01 0.01 7 6 -0.05 0.04 0.01 -0.01 0.02 0.01 -0.03 -0.02 0.01 8 6 0.00 -0.02 -0.03 0.04 0.00 0.00 0.08 0.00 -0.01 9 6 0.00 0.00 0.03 -0.02 -0.02 -0.02 0.06 -0.02 -0.02 10 6 0.04 0.00 0.00 0.06 0.00 0.00 0.00 0.01 0.00 11 6 0.01 0.01 -0.05 0.04 0.00 0.00 0.08 0.01 0.01 12 6 -0.01 0.05 0.02 -0.01 -0.03 -0.01 -0.04 0.02 0.03 13 6 0.07 -0.01 0.01 0.01 0.00 -0.02 -0.09 0.01 0.00 14 6 0.01 0.02 0.07 -0.02 -0.02 -0.04 -0.04 -0.03 -0.02 15 6 -0.04 0.01 -0.04 0.05 0.01 -0.02 -0.03 0.01 -0.01 16 6 -0.01 0.00 -0.01 0.00 0.01 0.02 -0.09 0.01 0.01 17 6 -0.02 0.01 0.00 0.02 -0.02 0.02 0.06 0.02 0.00 18 6 -0.02 0.03 -0.02 0.08 0.02 -0.01 -0.03 0.00 0.02 19 6 0.00 -0.03 0.01 0.03 0.05 -0.01 0.08 0.00 -0.01 20 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.06 -0.01 0.01 21 6 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 22 6 0.03 -0.03 -0.02 0.00 0.04 0.02 0.08 0.00 0.00 23 6 0.00 0.02 0.03 0.04 0.00 0.00 -0.08 0.00 -0.01 24 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.02 0.01 25 6 -0.02 -0.02 0.02 -0.02 0.02 -0.03 -0.06 -0.02 0.01 26 6 0.01 -0.01 0.05 0.04 0.00 0.00 -0.08 0.01 0.01 27 6 -0.01 -0.01 0.01 0.01 -0.05 0.05 -0.04 0.04 -0.01 28 6 0.03 -0.04 -0.01 -0.04 -0.01 -0.02 -0.09 0.00 0.00 29 6 -0.02 -0.02 0.02 0.00 -0.07 0.00 -0.04 -0.02 0.02 30 6 0.02 0.00 0.01 0.08 0.01 0.00 -0.03 -0.01 -0.02 31 6 0.00 0.01 -0.02 0.04 0.01 0.01 -0.09 0.00 -0.01 32 6 0.03 0.01 0.01 0.02 -0.01 0.04 0.06 0.01 -0.03 33 6 0.08 0.00 0.00 0.05 0.01 0.01 -0.03 0.02 0.00 34 6 -0.02 -0.05 -0.02 -0.02 0.01 -0.03 0.07 0.02 0.03 35 6 -0.03 0.01 -0.01 0.02 -0.02 -0.03 0.07 0.01 0.03 36 6 0.04 0.00 0.00 -0.06 0.00 0.00 0.00 -0.02 -0.01 37 6 0.02 -0.03 0.03 -0.04 0.03 -0.02 0.08 0.00 -0.01 38 6 0.00 0.03 -0.01 0.03 -0.05 0.01 -0.08 0.00 -0.01 39 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.02 -0.01 40 6 -0.03 -0.03 -0.03 0.00 0.00 -0.02 -0.06 -0.01 0.01 41 6 0.03 0.03 0.02 0.00 -0.04 -0.02 -0.08 0.00 0.00 42 6 0.01 0.01 0.01 -0.08 0.00 0.00 0.03 0.00 0.02 43 6 0.00 0.00 -0.03 -0.02 0.02 0.02 -0.06 -0.02 -0.02 44 6 -0.01 0.01 0.01 0.02 0.00 0.02 -0.04 0.00 -0.04 45 6 -0.02 0.00 0.00 -0.03 0.01 -0.02 -0.09 -0.01 0.00 46 6 0.00 -0.01 0.02 0.02 -0.01 -0.01 -0.04 0.01 0.03 47 6 0.02 -0.01 0.01 0.00 0.02 -0.01 -0.03 -0.02 0.00 48 6 0.00 0.00 0.00 0.03 0.01 0.02 -0.09 -0.01 0.00 49 6 0.02 0.04 0.00 -0.01 -0.02 0.01 0.06 0.00 -0.01 50 6 0.06 -0.01 0.00 -0.05 0.02 0.00 -0.03 0.02 -0.02 51 6 0.00 -0.02 0.00 -0.04 0.03 0.02 0.08 0.00 0.01 52 6 0.01 0.02 0.02 0.03 -0.03 -0.02 0.06 0.02 0.00 53 6 -0.04 -0.02 -0.03 -0.03 0.02 0.03 0.08 -0.01 -0.01 54 6 -0.02 0.05 0.02 -0.02 -0.01 0.03 -0.07 0.02 0.03 55 6 -0.02 -0.01 0.00 0.02 0.02 -0.02 -0.06 0.02 0.00 56 6 0.02 0.03 -0.03 -0.04 -0.03 0.02 -0.08 0.00 -0.01 57 6 -0.02 -0.02 0.01 -0.05 -0.01 0.01 0.03 0.02 0.01 58 6 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.06 -0.01 0.01 59 6 -0.02 0.00 -0.01 0.02 0.00 0.02 0.09 -0.01 0.00 60 6 -0.05 -0.04 -0.01 -0.01 -0.02 -0.01 0.03 -0.02 0.01 61 6 0.01 0.00 0.01 -0.03 -0.02 -0.02 0.09 -0.01 0.00 62 6 0.01 0.00 0.00 0.00 -0.07 0.01 -0.04 -0.04 -0.01 63 6 -0.02 0.00 0.01 0.02 0.00 -0.02 -0.09 -0.01 0.00 64 6 0.01 0.00 0.00 0.01 -0.06 -0.04 -0.04 0.03 0.00 65 6 0.01 -0.01 -0.01 -0.08 0.00 0.00 -0.03 0.00 0.02 66 6 0.01 0.00 -0.01 -0.03 0.02 0.02 -0.09 -0.01 0.00 67 6 -0.02 0.02 -0.02 -0.02 -0.02 0.03 0.06 -0.02 0.01 68 6 -0.02 0.00 -0.02 -0.08 0.00 0.00 -0.03 -0.01 -0.01 69 6 -0.02 -0.01 0.00 -0.01 0.04 -0.03 0.08 0.01 0.00 70 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.06 0.00 -0.02 71 6 -0.04 0.00 0.00 0.05 0.00 0.00 0.00 0.02 0.02 72 6 -0.03 0.00 -0.01 0.03 0.05 0.00 0.08 0.00 0.00 73 6 0.00 0.02 0.00 -0.04 -0.03 -0.02 -0.08 0.00 0.01 74 6 -0.01 0.00 0.00 -0.06 0.00 0.00 0.00 -0.02 0.00 75 6 0.03 -0.01 -0.01 0.02 0.01 -0.04 -0.06 0.01 -0.03 76 6 -0.04 0.02 0.03 -0.03 -0.02 -0.03 -0.08 -0.01 -0.01 77 6 -0.04 -0.01 0.04 0.05 -0.01 0.02 0.03 0.01 -0.01 78 6 -0.03 -0.01 0.01 0.02 0.02 0.03 -0.07 0.01 0.03 79 6 0.02 0.04 -0.02 0.04 0.00 0.01 0.09 0.01 0.00 80 6 -0.02 -0.03 0.02 0.08 -0.02 0.01 0.03 0.00 0.02 81 6 0.01 0.03 0.01 -0.05 0.00 -0.02 0.09 0.01 0.01 82 6 -0.02 0.01 0.00 -0.01 -0.04 0.03 -0.08 0.01 0.00 83 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.03 84 6 0.02 -0.04 0.00 -0.01 0.02 -0.01 -0.06 0.00 -0.01 85 6 -0.03 0.00 0.01 0.03 -0.05 0.00 -0.08 0.00 0.00 86 6 0.02 0.00 -0.01 0.08 -0.01 0.00 0.03 -0.01 -0.02 87 6 0.01 -0.02 -0.02 0.03 0.03 0.02 -0.06 0.02 0.00 88 6 0.07 0.01 -0.01 0.01 0.00 0.02 0.09 0.01 0.00 89 6 0.08 0.00 0.00 0.05 -0.01 -0.01 0.03 0.02 0.00 90 6 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.09 0.01 0.01 91 6 0.02 0.01 -0.01 0.00 -0.02 0.01 0.03 -0.02 0.00 92 6 0.00 0.00 -0.01 0.00 0.01 0.02 -0.06 0.00 -0.02 93 6 0.03 0.04 0.01 -0.04 0.01 0.02 0.09 0.00 0.00 94 6 0.06 0.01 0.00 -0.05 -0.02 0.00 0.03 0.02 -0.02 95 6 0.00 -0.01 0.02 0.04 -0.01 -0.01 0.09 0.00 -0.01 96 6 -0.02 0.00 0.00 -0.03 -0.01 0.02 0.09 -0.01 0.00 97 6 -0.02 0.00 0.02 -0.08 0.00 0.00 0.03 -0.01 -0.01 98 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.09 -0.01 0.00 99 6 0.03 -0.01 -0.04 -0.02 0.02 -0.05 0.04 -0.03 0.03 100 6 0.02 0.04 -0.04 -0.01 0.04 -0.02 0.04 0.01 -0.03 101 6 0.01 0.00 0.00 0.00 0.07 -0.01 0.04 -0.04 -0.01 102 6 0.01 0.00 0.00 0.01 0.06 0.04 0.04 0.03 0.00 103 6 -0.01 -0.01 -0.01 0.02 0.00 -0.02 0.04 0.00 -0.04 104 6 0.00 0.01 -0.02 0.02 0.01 0.01 0.04 0.01 0.03 105 6 -0.01 0.01 -0.01 0.01 0.05 -0.05 0.04 0.04 -0.01 106 6 -0.02 0.02 -0.02 0.00 0.07 0.00 0.04 -0.02 0.02 107 6 -0.01 -0.05 -0.02 -0.01 0.03 0.01 0.04 0.02 0.03 108 6 0.01 -0.02 -0.07 -0.02 0.02 0.04 0.04 -0.03 -0.02 109 6 0.03 0.00 -0.02 -0.01 0.01 0.01 0.08 0.00 -0.02 110 1 0.05 -0.02 0.03 0.00 0.07 0.00 0.04 -0.07 -0.06 111 6 0.02 0.01 -0.02 0.06 0.03 -0.04 0.08 0.01 -0.03 112 1 0.06 -0.01 0.09 0.09 0.08 0.17 0.05 0.11 0.04 113 6 -0.01 -0.01 0.00 0.04 0.04 0.00 0.08 0.03 0.00 114 1 -0.02 0.02 0.00 0.09 -0.14 0.08 0.06 0.00 0.11 115 6 0.03 0.01 -0.01 0.04 0.04 -0.01 0.08 0.01 0.00 116 1 0.03 0.00 -0.03 0.10 -0.18 -0.08 0.04 0.04 -0.08 117 6 -0.01 0.01 -0.01 -0.02 0.00 -0.02 0.08 0.01 0.02 118 1 -0.02 0.02 0.03 -0.02 0.11 0.03 0.05 -0.11 0.04 119 6 -0.04 -0.01 -0.04 0.05 0.03 0.03 0.08 0.01 0.02 120 1 -0.08 -0.01 0.15 0.08 0.05 -0.18 0.05 0.08 0.01 121 6 -0.01 -0.01 0.00 -0.06 0.05 -0.03 0.08 -0.02 0.02 122 1 -0.03 -0.03 -0.05 -0.12 -0.09 0.23 0.06 -0.06 -0.10 123 6 -0.09 0.02 -0.05 -0.02 0.01 -0.01 0.08 -0.01 0.01 124 1 -0.10 -0.16 -0.03 -0.05 -0.06 0.05 0.04 0.01 0.10 125 6 0.03 -0.02 -0.04 -0.01 0.01 0.00 0.08 -0.02 -0.01 126 1 0.08 0.16 0.03 -0.04 -0.05 -0.04 0.05 0.07 -0.09 127 6 -0.03 0.01 0.00 -0.06 0.05 0.01 0.08 -0.01 -0.01 128 1 -0.02 0.02 -0.04 -0.11 -0.10 -0.19 0.04 -0.08 0.04 129 6 0.03 0.02 0.04 -0.01 -0.01 0.00 -0.08 -0.02 -0.01 130 1 0.08 -0.16 -0.03 -0.04 0.05 0.04 -0.05 0.07 -0.09 131 6 -0.04 0.01 0.04 0.05 -0.03 -0.03 -0.08 0.01 0.02 132 1 -0.08 0.01 -0.15 0.08 -0.05 0.18 -0.05 0.08 0.01 133 6 -0.03 -0.01 0.00 -0.06 -0.05 -0.01 -0.08 -0.01 -0.01 134 1 -0.02 -0.02 0.04 -0.11 0.10 0.19 -0.04 -0.08 0.04 135 6 -0.01 -0.01 0.01 -0.02 0.00 0.02 -0.08 0.01 0.02 136 1 -0.02 -0.02 -0.03 -0.02 -0.11 -0.03 -0.05 -0.11 0.04 137 6 0.02 -0.01 0.02 0.06 -0.03 0.04 -0.08 0.01 -0.03 138 1 0.06 0.01 -0.09 0.09 -0.08 -0.17 -0.05 0.11 0.04 139 6 0.03 -0.01 0.01 0.04 -0.04 0.01 -0.08 0.01 0.00 140 1 0.03 0.00 0.03 0.10 0.18 0.08 -0.04 0.04 -0.08 141 6 0.03 0.00 0.02 -0.01 -0.01 -0.01 -0.08 0.00 -0.02 142 1 0.05 0.02 -0.03 0.00 -0.07 0.00 -0.04 -0.07 -0.06 143 6 -0.01 0.01 0.00 0.04 -0.04 0.00 -0.08 0.03 0.00 144 1 -0.02 -0.02 0.00 0.09 0.14 -0.08 -0.06 0.00 0.11 145 6 -0.09 -0.02 0.05 -0.02 -0.01 0.01 -0.08 -0.01 0.01 146 1 -0.10 0.16 0.03 -0.05 0.06 -0.05 -0.03 0.01 0.10 147 6 -0.01 0.01 0.00 -0.06 -0.05 0.03 -0.08 -0.02 0.02 148 1 -0.03 0.03 0.05 -0.12 0.09 -0.23 -0.06 -0.06 -0.10 149 6 -0.08 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 0.03 150 6 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 -0.05 -0.07 151 1 0.70 0.00 0.00 -0.01 0.00 0.00 0.00 -0.29 0.17 152 1 0.18 0.00 0.00 -0.02 0.00 0.00 0.00 0.03 0.07 229 230 231 A A A Frequencies -- 926.6647 927.4616 932.0174 Red. masses -- 3.3855 1.5494 2.0302 Frc consts -- 1.7129 0.7852 1.0391 IR Inten -- 0.2195 8.2016 0.0210 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.03 0.03 0.01 0.00 0.00 0.00 -0.04 0.02 3 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 4 6 0.03 0.01 -0.01 0.00 0.01 -0.01 0.01 0.04 -0.01 5 6 0.01 -0.06 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 6 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 7 6 0.04 0.04 0.01 0.00 0.01 0.01 -0.01 0.04 0.02 8 6 0.03 0.00 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.03 9 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 10 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 6 -0.02 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.01 -0.02 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.02 13 6 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.03 14 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 15 6 0.03 0.02 -0.02 0.00 0.01 -0.02 0.01 0.01 0.01 16 6 0.04 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.02 17 6 0.01 -0.04 0.02 -0.01 -0.02 0.01 0.00 -0.02 0.00 18 6 0.03 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.02 19 6 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 20 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 21 6 -0.03 0.00 0.00 0.00 0.03 0.02 0.02 0.00 0.00 22 6 -0.02 0.02 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 23 6 0.03 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.03 24 6 0.05 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 25 6 0.00 -0.01 0.04 0.01 0.01 -0.02 -0.01 -0.01 -0.01 26 6 -0.02 0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.02 27 6 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 28 6 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.04 -0.01 29 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 30 6 -0.02 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.01 31 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 32 6 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.04 33 6 -0.02 0.01 0.04 0.00 0.00 0.00 -0.01 -0.02 -0.01 34 6 -0.05 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 35 6 0.00 0.02 -0.05 0.01 0.00 0.00 0.01 0.01 -0.02 36 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 6 0.00 -0.04 0.05 -0.01 -0.01 0.01 0.00 -0.02 0.02 38 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 39 6 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 40 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 41 6 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 42 6 -0.02 0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.03 43 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 44 6 -0.01 -0.03 -0.05 0.00 -0.01 -0.01 -0.01 0.00 -0.03 45 6 0.02 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 46 6 0.01 0.01 -0.07 0.00 0.01 -0.02 0.01 0.00 -0.02 47 6 -0.06 -0.03 0.03 0.00 -0.01 0.01 0.01 -0.03 0.02 48 6 -0.03 -0.01 0.02 0.00 -0.01 0.00 0.01 -0.01 0.03 49 6 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 50 6 -0.02 -0.04 0.01 0.00 -0.02 0.00 0.00 -0.02 -0.01 51 6 0.02 0.03 0.02 0.01 0.01 0.01 0.00 0.01 0.01 52 6 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.02 0.01 53 6 0.00 0.00 0.02 0.00 0.01 0.01 0.01 0.00 0.01 54 6 -0.05 0.04 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 55 6 0.01 0.04 -0.02 0.01 -0.02 0.01 0.00 0.02 0.00 56 6 0.00 0.04 -0.05 0.01 -0.01 0.01 0.00 0.02 -0.02 57 6 0.03 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.04 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0.00 0.01 -0.05 0.00 0.00 0.00 151 1 0.50 0.00 0.00 0.00 -0.07 0.02 0.06 0.00 0.00 152 1 0.18 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 232 233 234 A A A Frequencies -- 932.5803 933.9478 938.2408 Red. masses -- 3.7755 5.0872 2.8924 Frc consts -- 1.9346 2.6144 1.5002 IR Inten -- 0.0012 34.9398 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.00 -0.01 0.01 2 6 0.01 -0.02 -0.02 0.00 -0.03 0.03 0.00 0.04 -0.02 3 6 0.01 -0.03 0.03 0.00 0.01 0.00 0.00 0.01 -0.01 4 6 0.00 0.07 0.01 0.02 -0.01 -0.02 0.04 0.02 0.01 5 6 0.00 0.05 -0.02 0.01 -0.05 0.01 0.03 0.04 -0.01 6 6 0.02 -0.02 0.01 0.00 0.06 0.05 0.01 -0.03 -0.03 7 6 0.02 0.03 0.03 0.00 0.04 0.00 0.03 -0.01 0.01 8 6 0.02 0.00 -0.02 -0.01 -0.03 -0.02 0.00 0.01 0.03 9 6 -0.01 -0.04 -0.05 -0.01 0.00 0.04 -0.02 0.01 -0.01 10 6 -0.01 0.00 0.00 0.00 0.05 -0.06 0.02 0.00 0.00 11 6 -0.01 0.01 0.01 0.00 0.00 -0.09 0.01 -0.01 0.03 12 6 0.01 -0.01 0.00 -0.01 0.01 0.02 0.02 -0.02 -0.03 13 6 -0.01 -0.01 -0.07 -0.01 -0.01 -0.01 0.02 0.02 0.04 14 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 -0.02 0.07 0.02 0.04 -0.04 -0.02 -0.02 0.02 16 6 -0.01 0.03 0.00 0.00 -0.01 -0.04 0.01 -0.01 0.05 17 6 0.00 -0.03 0.00 -0.01 -0.06 0.04 -0.02 0.01 -0.02 18 6 0.01 -0.06 0.05 0.01 0.02 0.01 -0.01 0.00 -0.02 19 6 -0.01 0.05 0.00 0.01 -0.02 -0.03 -0.02 0.00 0.01 20 6 -0.01 0.03 -0.03 0.02 -0.07 0.01 0.01 0.04 -0.01 21 6 0.01 0.00 0.00 0.00 0.07 0.07 -0.01 0.00 0.00 22 6 0.01 0.03 0.02 0.00 0.07 0.00 -0.02 -0.02 -0.01 23 6 0.02 0.00 0.02 0.01 -0.03 -0.02 0.00 -0.01 -0.03 24 6 0.02 0.00 0.00 0.00 0.01 0.06 0.01 0.00 0.00 25 6 -0.01 0.01 -0.04 0.01 0.04 -0.06 -0.01 0.03 -0.02 26 6 -0.01 -0.01 -0.01 0.00 0.00 -0.09 0.01 0.01 -0.03 27 6 0.01 -0.03 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.01 28 6 0.01 0.07 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 29 6 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 30 6 -0.01 -0.03 0.00 -0.02 0.05 0.04 0.01 -0.03 -0.03 31 6 0.00 0.03 0.03 -0.01 0.04 0.01 0.02 -0.05 -0.01 32 6 0.00 0.00 -0.05 0.02 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-0.05 0.05 0.03 0.01 -0.01 70 6 0.01 -0.03 0.03 0.01 0.02 0.02 -0.01 0.01 -0.03 71 6 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.00 0.00 72 6 -0.01 0.01 -0.01 0.01 -0.09 0.02 -0.01 0.02 0.00 73 6 -0.01 0.02 0.01 0.00 0.07 0.05 -0.01 0.02 0.01 74 6 -0.01 0.00 0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 75 6 0.00 0.00 0.05 -0.02 -0.04 -0.04 0.01 -0.01 0.00 76 6 0.01 0.02 0.03 -0.03 0.03 0.06 0.01 0.01 0.01 77 6 0.00 0.02 -0.07 -0.02 0.04 -0.04 -0.02 0.02 -0.02 78 6 0.01 -0.01 -0.02 -0.01 0.00 -0.07 -0.03 -0.01 -0.03 79 6 0.01 0.02 0.02 0.00 -0.03 0.03 0.00 -0.04 0.02 80 6 0.01 0.06 -0.05 -0.01 0.02 0.01 -0.01 0.00 0.02 81 6 0.00 -0.05 0.02 -0.01 -0.05 0.01 0.03 -0.04 0.01 82 6 0.00 0.01 0.00 -0.01 -0.05 0.05 0.03 -0.01 0.01 83 6 0.01 0.00 0.00 0.00 0.03 0.01 0.04 0.00 0.00 84 6 0.01 -0.06 -0.01 0.00 -0.05 -0.03 -0.01 -0.02 -0.01 85 6 -0.01 -0.01 0.01 -0.01 -0.09 0.02 -0.01 -0.02 0.00 86 6 -0.01 0.03 0.00 0.03 0.05 0.04 0.01 0.03 0.03 87 6 -0.02 -0.02 -0.02 0.02 0.05 -0.01 0.00 0.02 0.00 88 6 -0.01 0.01 0.07 0.01 -0.01 -0.01 0.02 -0.02 -0.04 89 6 0.00 0.04 0.05 0.01 0.01 0.04 0.02 0.00 0.02 90 6 -0.01 -0.03 0.00 0.00 -0.01 -0.04 0.01 0.01 -0.05 91 6 0.01 0.02 0.02 -0.01 -0.04 0.04 -0.03 -0.04 0.03 92 6 0.01 0.03 -0.03 -0.01 0.02 0.02 -0.01 -0.01 0.03 93 6 0.01 -0.07 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 94 6 0.02 -0.04 0.03 0.01 -0.06 0.01 -0.01 -0.04 0.00 95 6 0.00 -0.03 -0.03 0.01 0.04 0.01 0.02 0.05 0.01 96 6 -0.01 0.01 -0.07 -0.01 0.02 -0.03 -0.01 0.02 -0.03 97 6 -0.02 -0.02 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.06 98 6 0.01 0.06 -0.05 -0.01 0.01 0.01 -0.02 0.01 0.01 99 6 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.00 0.01 -0.01 100 6 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 -0.01 0.01 101 6 0.02 -0.04 -0.01 0.01 -0.03 -0.01 0.00 0.00 -0.01 102 6 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.04 0.01 103 6 -0.01 0.00 0.04 0.00 -0.01 -0.01 0.00 0.01 0.02 104 6 0.00 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.01 105 6 0.01 0.03 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 106 6 0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 107 6 0.01 0.01 0.00 0.01 0.01 0.02 0.02 0.02 0.03 108 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.01 -0.01 0.00 109 6 -0.03 -0.03 0.03 0.00 0.01 0.00 -0.05 0.00 0.02 110 1 -0.11 0.07 -0.20 0.01 0.00 0.03 -0.08 0.04 -0.08 111 6 -0.01 -0.01 -0.04 0.01 0.01 0.02 -0.05 0.01 0.03 112 1 0.05 0.01 0.21 -0.01 -0.04 -0.12 -0.10 0.01 -0.14 113 6 0.03 0.02 -0.02 0.00 0.00 0.01 0.04 0.02 0.00 114 1 0.07 -0.13 0.06 -0.02 0.05 0.02 0.09 -0.10 0.00 115 6 0.05 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 116 1 0.07 0.11 0.12 0.02 -0.14 -0.02 0.00 0.04 0.01 117 6 -0.05 0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 118 1 -0.05 -0.16 -0.07 0.01 0.09 0.02 0.00 -0.06 0.02 119 6 -0.03 0.01 -0.03 -0.02 -0.01 0.02 0.00 -0.01 0.03 120 1 -0.08 0.03 0.16 -0.01 0.06 -0.15 0.07 -0.05 -0.20 121 6 0.02 -0.01 0.04 0.03 0.01 -0.03 -0.02 0.01 -0.02 122 1 0.10 0.15 -0.15 0.00 -0.06 0.17 -0.04 -0.03 0.15 123 6 0.02 0.04 0.00 0.02 -0.04 0.01 -0.05 -0.02 0.00 124 1 -0.03 -0.21 0.07 0.07 0.19 -0.08 -0.06 0.17 0.01 125 6 -0.02 -0.02 0.00 -0.01 0.03 0.00 0.02 0.03 0.00 126 1 -0.04 0.15 -0.06 -0.04 -0.18 -0.02 0.02 -0.21 0.04 127 6 0.00 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 128 1 0.01 -0.02 -0.14 -0.02 0.02 0.10 0.06 0.09 0.03 129 6 -0.02 0.02 0.00 0.01 0.03 0.00 0.02 -0.03 0.00 130 1 -0.04 -0.15 0.06 0.04 -0.18 -0.02 0.02 0.21 -0.04 131 6 -0.03 -0.01 0.03 0.02 -0.01 0.02 0.00 0.01 -0.03 132 1 -0.08 -0.03 -0.16 0.01 0.06 -0.15 0.07 0.05 0.20 133 6 0.00 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 134 1 0.01 0.02 0.14 0.02 0.02 0.10 0.06 -0.09 -0.03 135 6 -0.05 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 136 1 -0.05 0.16 0.07 -0.01 0.09 0.02 0.00 0.06 -0.02 137 6 -0.01 0.01 0.04 -0.01 0.01 0.02 -0.05 -0.01 -0.03 138 1 0.05 -0.01 -0.21 0.01 -0.04 -0.12 -0.10 -0.01 0.14 139 6 0.05 0.01 0.01 0.02 0.02 0.01 0.01 0.01 0.00 140 1 0.07 -0.11 -0.12 -0.02 -0.14 -0.02 0.00 -0.04 -0.01 141 6 -0.03 0.03 -0.03 0.00 0.01 0.00 -0.05 0.00 -0.02 142 1 -0.11 -0.07 0.20 -0.01 0.00 0.03 -0.08 -0.04 0.08 143 6 0.03 -0.02 0.02 0.00 0.00 0.01 0.04 -0.02 0.00 144 1 0.07 0.14 -0.06 0.02 0.05 0.02 0.09 0.10 0.00 145 6 0.02 -0.04 0.00 -0.02 -0.04 0.01 -0.05 0.02 0.00 146 1 -0.03 0.21 -0.07 -0.07 0.19 -0.08 -0.06 -0.17 -0.01 147 6 0.02 0.01 -0.04 -0.03 0.01 -0.03 -0.02 -0.01 0.02 148 1 0.10 -0.15 0.15 0.00 -0.06 0.17 -0.04 0.03 -0.15 149 6 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 0.00 0.00 150 6 0.03 0.00 0.00 0.00 -0.02 -0.24 -0.02 0.00 0.00 151 1 -0.02 0.00 0.00 0.00 -0.43 0.17 0.57 0.00 0.00 152 1 -0.03 0.00 0.00 0.00 0.14 0.01 0.19 0.00 0.00 235 236 237 A A A Frequencies -- 940.5651 945.0129 945.4492 Red. masses -- 8.3894 1.3277 1.3190 Frc consts -- 4.3728 0.6986 0.6947 IR Inten -- 0.0246 17.1727 16.4376 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.08 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.03 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.01 -0.09 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.01 0.10 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.10 -0.01 0.00 0.00 -0.01 0.01 0.00 14 6 0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.07 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.03 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 0.01 0.10 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.06 0.06 0.00 0.00 0.01 0.00 0.00 0.00 25 6 -0.01 -0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 26 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.02 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 28 6 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 6 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 30 6 0.01 0.02 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 31 6 0.00 -0.07 -0.05 0.00 0.01 0.00 -0.01 0.00 0.00 32 6 -0.01 0.02 0.11 0.00 0.00 0.00 0.01 0.00 0.00 33 6 0.00 0.07 0.06 -0.01 0.00 0.01 0.00 0.00 0.00 34 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.01 -0.05 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 36 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.00 40 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 41 6 0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.03 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.01 45 6 0.00 -0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 46 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.06 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 49 6 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 51 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.01 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 56 6 -0.01 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.02 -0.03 0.04 0.00 0.00 0.00 0.01 0.00 0.00 59 6 0.00 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 0.00 60 6 0.01 -0.09 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.06 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 62 6 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 0.00 64 6 0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 65 6 -0.01 0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.06 0.06 0.00 0.00 0.00 0.01 0.00 0.00 67 6 0.01 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.01 68 6 0.01 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.07 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 71 6 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 0.00 72 6 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 -0.08 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 75 6 0.01 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 76 6 0.01 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.01 -0.05 0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 79 6 0.00 0.08 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 80 6 0.00 0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 81 6 -0.01 -0.02 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 82 6 -0.01 0.08 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 84 6 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 85 6 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 86 6 -0.01 0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 87 6 0.00 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 88 6 0.00 0.01 0.10 0.01 0.00 0.00 0.01 0.01 0.00 89 6 0.00 0.07 0.06 0.01 0.00 0.01 0.00 0.00 0.00 90 6 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 6 -0.01 0.07 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 93 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 0.00 94 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 95 6 0.00 -0.07 -0.05 0.00 0.01 0.00 0.01 0.00 0.00 96 6 0.00 -0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 97 6 -0.01 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.06 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 99 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.03 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 102 6 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 103 6 -0.03 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.01 104 6 0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 105 6 0.02 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 106 6 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 107 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 108 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 109 6 0.02 0.01 -0.01 -0.01 0.03 -0.03 0.00 -0.01 0.01 110 1 0.08 0.05 0.09 0.04 -0.19 0.22 -0.02 0.06 -0.07 111 6 -0.02 0.00 0.02 0.01 0.01 0.03 0.01 0.01 0.04 112 1 -0.09 0.07 -0.06 -0.02 -0.05 -0.18 -0.03 -0.06 -0.25 113 6 -0.01 0.02 0.00 0.01 -0.04 0.03 -0.01 0.01 -0.01 114 1 0.03 -0.09 0.01 -0.04 0.26 -0.16 0.01 -0.05 0.03 115 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.03 116 1 -0.10 0.05 -0.09 0.00 -0.01 0.00 -0.03 0.28 0.12 117 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.04 0.02 118 1 0.03 0.06 0.00 0.00 0.04 0.02 0.03 -0.24 -0.20 119 6 0.04 -0.01 0.00 0.01 0.01 -0.04 0.01 0.00 -0.01 120 1 0.07 -0.08 0.02 -0.04 -0.02 0.30 0.00 0.00 0.06 121 6 -0.04 0.00 -0.01 -0.02 -0.01 0.05 0.00 0.00 0.02 122 1 -0.08 -0.07 -0.06 0.03 0.11 -0.28 0.02 0.04 -0.10 123 6 -0.02 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 124 1 -0.01 0.08 0.00 0.00 -0.12 0.02 0.03 0.28 -0.06 125 6 0.04 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 126 1 0.10 0.00 0.10 0.02 0.16 0.01 -0.03 -0.27 -0.02 127 6 0.01 0.01 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 128 1 -0.03 -0.06 -0.03 0.02 0.10 0.19 0.03 0.11 0.19 129 6 -0.04 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 130 1 -0.10 0.00 0.10 -0.02 0.16 0.01 0.03 -0.27 -0.02 131 6 -0.04 -0.01 0.00 -0.01 0.01 -0.04 -0.01 0.00 -0.01 132 1 -0.07 -0.08 0.02 0.04 -0.02 0.30 0.00 0.00 0.06 133 6 -0.01 0.01 0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.03 134 1 0.03 -0.06 -0.03 -0.02 0.10 0.19 -0.03 0.11 0.19 135 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.04 0.02 136 1 -0.03 0.06 0.00 0.00 0.04 0.02 -0.03 -0.24 -0.20 137 6 0.02 0.00 0.02 -0.01 0.01 0.03 -0.01 0.01 0.04 138 1 0.09 0.07 -0.07 0.02 -0.05 -0.18 0.03 -0.06 -0.25 139 6 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.03 140 1 0.10 0.05 -0.09 0.00 -0.01 0.00 0.03 0.28 0.12 141 6 -0.02 0.01 -0.01 0.01 0.03 -0.03 0.00 -0.01 0.01 142 1 -0.08 0.05 0.09 -0.04 -0.19 0.22 0.02 0.06 -0.07 143 6 0.01 0.02 0.00 -0.01 -0.04 0.03 0.01 0.01 -0.01 144 1 -0.03 -0.09 0.01 0.04 0.26 -0.16 -0.01 -0.05 0.03 145 6 0.02 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 146 1 0.02 0.08 0.00 0.00 -0.12 0.02 -0.03 0.28 -0.06 147 6 0.04 0.00 -0.01 0.02 -0.01 0.05 0.00 0.00 0.01 148 1 0.08 -0.07 -0.06 -0.03 0.11 -0.28 -0.02 0.04 -0.10 149 6 0.00 0.05 0.12 0.00 0.00 0.01 0.00 0.00 0.00 150 6 0.00 -0.09 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 151 1 0.00 -0.20 0.20 0.00 -0.02 0.02 0.00 0.01 -0.01 152 1 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 948.1206 949.0069 952.4297 Red. masses -- 1.4972 1.5928 5.7830 Frc consts -- 0.7930 0.8452 3.0908 IR Inten -- 0.0037 0.0544 13.9666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 -0.04 0.07 2 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.01 4 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.03 0.01 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.09 -0.02 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 7 6 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.03 -0.02 0.01 8 6 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.01 9 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.05 -0.01 -0.02 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 11 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 12 6 0.00 0.01 0.00 0.00 0.01 0.01 0.03 -0.06 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 14 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.02 -0.03 -0.05 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.03 0.05 16 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.08 17 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.06 -0.01 0.00 18 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 19 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 21 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.04 0.03 22 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 23 6 -0.01 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 -0.01 24 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 25 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 26 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 27 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 -0.04 28 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.03 29 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 0.10 -0.03 30 6 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.06 -0.04 31 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.04 0.01 32 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.06 0.00 -0.02 33 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 -0.02 -0.06 34 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.02 0.00 35 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 0.04 36 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 37 6 0.01 0.00 0.00 0.00 0.02 -0.02 -0.04 -0.01 0.01 38 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 39 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 40 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 41 6 0.00 0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.00 42 6 0.02 0.00 0.00 0.01 0.01 0.01 0.05 0.03 0.02 43 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 -0.01 -0.02 44 6 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.04 0.08 46 6 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 0.05 47 6 0.00 -0.01 0.01 0.03 0.00 0.00 0.05 0.03 -0.03 48 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.00 49 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.04 -0.01 0.01 50 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 0.05 -0.01 51 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.03 0.01 52 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.06 -0.02 0.00 53 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.05 0.03 0.04 54 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 55 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.06 -0.01 0.00 56 6 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 -0.01 0.01 57 6 0.01 0.01 0.00 -0.02 0.01 0.00 -0.03 0.03 0.01 58 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.01 59 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.07 -0.05 60 6 0.00 0.01 0.01 -0.03 0.00 0.00 -0.03 -0.02 0.01 61 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.02 -0.06 62 6 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.03 0.02 63 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.03 -0.07 -0.05 64 6 0.00 0.02 0.01 0.00 0.00 0.00 0.02 -0.05 -0.01 65 6 0.02 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.03 0.02 66 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.02 -0.06 67 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 68 6 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.07 69 6 0.00 -0.01 0.01 -0.01 0.00 0.00 0.04 0.00 0.01 70 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.05 0.00 -0.01 71 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.01 72 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 73 6 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.01 74 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 75 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.06 0.00 -0.02 76 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.05 0.03 0.04 77 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.03 0.05 78 6 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.04 79 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.05 -0.05 80 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 81 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.09 -0.02 82 6 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.01 83 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 84 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 85 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 86 6 -0.02 0.00 0.00 0.00 0.01 0.00 0.06 -0.06 -0.04 87 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.06 -0.02 0.00 88 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 89 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 -0.06 90 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.08 91 6 0.00 0.01 -0.01 0.03 0.00 0.00 -0.05 0.03 -0.03 92 6 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.05 0.00 -0.01 93 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.03 94 6 0.01 0.01 0.00 0.01 0.00 0.00 0.03 0.05 -0.01 95 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.04 0.01 96 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.04 0.08 97 6 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.07 98 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.03 0.00 99 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.03 -0.04 0.07 100 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.01 101 6 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 0.02 102 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.01 103 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.00 104 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 0.05 105 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.05 -0.04 106 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.10 -0.03 107 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.06 -0.05 108 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.02 -0.03 -0.05 109 6 0.02 -0.03 0.02 0.03 -0.03 0.01 -0.07 0.00 0.00 110 1 -0.02 0.13 -0.15 0.00 0.15 -0.16 -0.09 -0.07 0.00 111 6 -0.02 -0.02 -0.04 0.02 0.01 0.01 -0.05 0.02 0.01 112 1 0.03 0.07 0.29 0.01 -0.03 -0.08 -0.10 0.07 -0.08 113 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 0.06 0.01 0.00 114 1 0.01 -0.19 0.12 0.01 -0.17 0.11 0.12 -0.05 -0.11 115 6 -0.02 0.01 0.01 0.02 -0.03 -0.03 0.00 -0.01 0.02 116 1 0.00 -0.12 -0.06 -0.02 0.25 0.11 0.02 -0.06 0.03 117 6 0.01 -0.02 -0.01 -0.03 0.04 0.02 -0.06 -0.03 -0.03 118 1 -0.01 0.09 0.07 0.01 -0.22 -0.19 -0.14 0.04 0.17 119 6 -0.02 -0.02 0.04 -0.01 0.00 0.01 -0.01 0.00 0.02 120 1 0.02 0.02 -0.28 0.00 0.02 -0.08 0.04 -0.05 -0.05 121 6 0.03 0.00 -0.05 0.01 0.00 -0.01 0.04 -0.02 0.02 122 1 -0.02 -0.11 0.29 0.00 -0.02 0.04 0.12 0.11 -0.02 123 6 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.04 0.02 -0.01 124 1 0.00 -0.05 0.00 0.03 0.30 -0.07 -0.12 -0.05 0.12 125 6 0.00 -0.01 0.00 0.02 0.05 -0.01 0.01 0.01 0.01 126 1 0.01 0.02 0.00 -0.03 -0.31 -0.03 0.00 -0.01 -0.01 127 6 0.02 0.01 0.05 -0.01 0.00 -0.01 0.05 -0.01 -0.03 128 1 -0.02 -0.15 -0.25 0.00 0.03 0.06 0.14 0.17 0.02 129 6 0.00 0.01 0.00 0.02 -0.05 0.01 -0.01 0.01 0.01 130 1 0.01 -0.02 0.00 -0.03 0.31 0.03 0.00 -0.01 -0.01 131 6 -0.02 0.02 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.02 132 1 0.02 -0.02 0.28 0.00 -0.02 0.08 -0.04 -0.05 -0.05 133 6 0.02 -0.01 -0.05 -0.01 0.00 0.01 -0.05 -0.01 -0.03 134 1 -0.02 0.15 0.25 0.00 -0.03 -0.06 -0.14 0.17 0.02 135 6 0.01 0.02 0.01 -0.03 -0.04 -0.02 0.06 -0.03 -0.03 136 1 -0.01 -0.09 -0.07 0.01 0.22 0.19 0.14 0.04 0.17 137 6 -0.02 0.02 0.04 0.02 -0.01 -0.01 0.05 0.02 0.01 138 1 0.03 -0.07 -0.29 0.01 0.03 0.08 0.10 0.07 -0.08 139 6 -0.02 -0.01 -0.01 0.02 0.03 0.03 0.00 -0.01 0.02 140 1 0.00 0.12 0.06 -0.02 -0.25 -0.11 -0.02 -0.07 0.03 141 6 0.02 0.03 -0.02 0.03 0.03 -0.01 0.07 0.00 0.00 142 1 -0.02 -0.13 0.15 0.00 -0.15 0.16 0.09 -0.07 0.00 143 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 -0.06 0.01 0.00 144 1 0.01 0.19 -0.12 0.01 0.17 -0.11 -0.12 -0.05 -0.11 145 6 0.00 0.00 0.00 -0.02 0.05 0.00 0.04 0.02 -0.01 146 1 0.00 0.05 0.00 0.03 -0.30 0.07 0.12 -0.05 0.12 147 6 0.03 0.00 0.05 0.01 0.00 0.01 -0.04 -0.02 0.02 148 1 -0.02 0.11 -0.29 0.00 0.02 -0.04 -0.12 0.11 -0.02 149 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.09 150 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.17 151 1 -0.04 0.00 0.00 -0.15 0.00 0.00 0.00 -0.25 0.14 152 1 -0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.12 -0.01 241 242 243 A A A Frequencies -- 960.3298 960.5754 962.3614 Red. masses -- 1.2686 1.4262 1.2676 Frc consts -- 0.6893 0.7753 0.6917 IR Inten -- 0.0037 0.5686 0.0096 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 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 6 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 0.01 0.01 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 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 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 -0.01 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 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 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 -0.01 0.01 0.02 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 28 6 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 35 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.00 0.00 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 41 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 49 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 52 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 55 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 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0.02 91 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.05 -0.05 92 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 0.04 93 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.05 0.00 0.00 94 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.07 0.00 95 6 0.00 0.00 0.00 0.01 0.04 0.02 -0.04 -0.01 0.00 96 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.04 -0.01 0.00 97 6 0.00 0.00 0.01 0.05 0.01 -0.03 0.01 0.02 -0.06 98 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.04 0.01 -0.02 99 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.07 100 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.06 -0.05 101 6 0.00 -0.01 0.00 -0.01 0.06 0.00 0.00 0.06 -0.01 102 6 0.00 0.00 -0.01 0.01 0.05 0.03 0.00 0.04 0.04 103 6 0.00 0.00 0.00 0.01 0.00 -0.03 -0.01 0.04 0.08 104 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.03 0.09 105 6 0.00 0.00 0.00 -0.01 -0.04 0.03 0.00 -0.03 0.04 106 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 107 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.04 108 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 -0.02 -0.07 109 6 -0.01 0.03 -0.03 -0.03 0.00 0.00 0.05 -0.04 -0.02 110 1 0.04 -0.20 0.23 -0.05 -0.09 0.03 0.02 0.02 -0.12 111 6 -0.02 -0.01 -0.04 0.02 -0.01 -0.02 -0.07 -0.04 -0.01 112 1 0.03 0.09 0.30 0.07 -0.04 0.10 -0.04 0.02 0.18 113 6 0.02 -0.03 0.03 -0.02 -0.03 0.00 -0.03 0.00 -0.04 114 1 -0.03 0.24 -0.16 -0.06 0.13 -0.08 0.02 -0.15 0.00 115 6 0.00 -0.02 -0.01 0.06 -0.02 -0.02 0.04 -0.01 -0.04 116 1 -0.03 0.13 0.05 0.06 0.18 0.15 -0.01 0.17 -0.01 117 6 0.00 0.01 0.01 -0.04 0.03 0.02 -0.05 0.04 -0.02 118 1 0.01 -0.09 -0.07 0.00 -0.22 -0.17 -0.03 -0.07 -0.12 119 6 0.00 0.00 0.00 -0.05 0.00 0.02 0.07 0.04 -0.01 120 1 0.01 -0.01 0.01 -0.06 0.10 -0.17 0.05 0.02 0.13 121 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.06 0.02 0.03 122 1 0.01 0.01 -0.04 0.04 0.00 0.20 -0.02 0.09 -0.13 123 6 -0.01 -0.03 0.00 0.04 0.02 0.00 0.03 0.03 0.03 124 1 0.01 0.18 -0.04 0.03 -0.15 0.00 -0.02 -0.09 0.10 125 6 0.01 0.03 0.00 -0.05 -0.01 0.01 -0.04 -0.02 0.04 126 1 -0.02 -0.21 -0.01 -0.07 0.12 -0.07 0.01 0.10 0.09 127 6 0.01 0.02 0.04 0.02 -0.02 0.01 0.06 -0.02 0.04 128 1 -0.04 -0.15 -0.26 0.03 0.00 -0.01 0.03 -0.12 -0.14 129 6 -0.01 0.03 0.00 0.05 -0.01 0.01 0.04 -0.02 0.04 130 1 0.02 -0.21 -0.01 0.07 0.12 -0.07 -0.01 0.10 0.09 131 6 0.00 0.00 0.00 0.05 0.00 0.02 -0.07 0.04 -0.01 132 1 -0.01 -0.01 0.01 0.06 0.10 -0.17 -0.05 0.02 0.13 133 6 -0.01 0.02 0.04 -0.02 -0.02 0.01 -0.06 -0.02 0.04 134 1 0.04 -0.15 -0.26 -0.03 0.00 -0.01 -0.03 -0.12 -0.14 135 6 0.00 0.01 0.01 0.04 0.03 0.02 0.05 0.04 -0.02 136 1 -0.01 -0.09 -0.07 0.00 -0.22 -0.17 0.03 -0.07 -0.12 137 6 0.02 -0.01 -0.04 -0.02 -0.01 -0.02 0.07 -0.04 -0.01 138 1 -0.03 0.09 0.30 -0.07 -0.04 0.10 0.04 0.02 0.18 139 6 0.00 -0.02 -0.01 -0.06 -0.02 -0.02 -0.04 -0.01 -0.04 140 1 0.03 0.13 0.05 -0.06 0.18 0.15 0.01 0.17 -0.01 141 6 0.01 0.03 -0.03 0.03 0.00 0.00 -0.05 -0.04 -0.02 142 1 -0.04 -0.20 0.23 0.05 -0.09 0.03 -0.02 0.02 -0.12 143 6 -0.02 -0.03 0.03 0.02 -0.03 0.00 0.03 0.00 -0.04 144 1 0.03 0.24 -0.16 0.06 0.13 -0.08 -0.02 -0.15 0.00 145 6 0.01 -0.03 0.00 -0.04 0.02 0.00 -0.03 0.03 0.03 146 1 -0.01 0.18 -0.04 -0.03 -0.15 0.00 0.02 -0.09 0.10 147 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.06 0.02 0.03 148 1 -0.01 0.01 -0.04 -0.04 0.00 0.20 0.02 0.09 -0.13 149 6 0.00 0.00 -0.01 0.00 0.04 0.10 0.00 0.02 0.03 150 6 0.00 0.01 -0.01 0.00 -0.07 -0.01 0.00 -0.03 0.02 151 1 0.00 0.00 -0.02 0.00 -0.15 0.20 0.00 -0.02 0.02 152 1 0.00 0.01 -0.01 0.00 0.01 0.06 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 987.8310 995.1325 995.4126 Red. masses -- 7.7929 8.2680 7.3477 Frc consts -- 4.4804 4.8240 4.2895 IR Inten -- 0.2276 0.1132 10.9158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 -0.01 -0.03 0.09 -0.04 -0.01 -0.02 2 6 -0.06 -0.02 0.02 -0.07 -0.04 0.01 -0.06 0.04 -0.02 3 6 0.00 0.05 -0.03 -0.01 -0.06 0.06 -0.04 0.05 -0.05 4 6 0.10 -0.02 0.00 -0.08 0.01 0.00 0.03 -0.08 0.01 5 6 0.08 -0.03 0.00 -0.06 0.04 -0.02 0.03 0.02 0.00 6 6 -0.02 0.05 0.03 0.02 -0.05 -0.04 -0.05 -0.03 -0.03 7 6 -0.06 -0.01 -0.01 0.03 -0.01 0.00 -0.03 -0.06 -0.04 8 6 -0.04 -0.02 -0.02 -0.06 0.01 -0.01 -0.07 0.01 -0.01 9 6 0.02 0.02 0.06 0.04 0.00 -0.03 -0.04 0.00 -0.01 10 6 0.11 0.00 0.00 -0.05 0.00 0.00 0.00 -0.04 0.06 11 6 0.06 0.01 -0.04 -0.03 0.01 0.05 -0.08 0.00 0.03 12 6 0.01 -0.04 -0.02 0.00 -0.06 -0.04 -0.03 0.04 0.04 13 6 -0.06 0.01 0.04 0.08 0.01 -0.03 -0.07 0.01 0.01 14 6 0.01 0.00 -0.03 0.00 -0.03 -0.05 -0.04 0.00 0.02 15 6 0.05 0.00 0.02 0.04 0.01 0.00 -0.05 -0.01 0.03 16 6 0.06 -0.01 0.02 0.02 0.01 0.04 -0.08 0.00 0.00 17 6 -0.03 0.02 -0.03 -0.03 0.02 0.00 0.04 0.00 -0.01 18 6 -0.09 -0.02 0.01 -0.09 -0.01 0.01 -0.02 -0.03 0.03 19 6 -0.06 -0.05 0.01 0.04 -0.03 0.01 0.01 0.07 0.01 20 6 0.02 0.04 0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 21 6 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 22 6 0.03 -0.03 -0.03 -0.01 -0.05 -0.02 -0.06 0.02 0.03 23 6 -0.04 0.02 0.02 -0.06 -0.01 0.01 0.07 0.01 -0.01 24 6 -0.07 0.00 0.00 -0.12 0.00 0.00 0.00 -0.04 -0.06 25 6 -0.03 0.01 -0.05 0.01 0.03 -0.08 0.04 0.00 0.02 26 6 0.06 -0.01 0.04 -0.03 -0.01 -0.05 0.08 0.00 0.03 27 6 0.00 -0.05 0.05 -0.01 0.01 -0.01 0.04 -0.01 -0.01 28 6 -0.05 0.02 -0.01 -0.08 0.01 0.00 0.04 0.03 0.00 29 6 0.00 -0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 30 6 0.09 0.02 0.01 0.04 0.00 0.02 -0.02 -0.04 -0.03 31 6 0.08 0.02 0.02 0.03 -0.02 0.00 -0.04 0.04 0.02 32 6 -0.03 -0.03 -0.06 0.04 -0.03 -0.02 0.04 0.01 -0.07 33 6 -0.08 0.00 0.02 0.11 -0.01 -0.01 -0.04 -0.01 -0.04 34 6 -0.04 -0.02 0.03 -0.01 0.03 -0.04 0.07 0.00 0.04 35 6 0.01 0.02 -0.05 0.02 0.01 -0.07 0.04 0.01 0.06 36 6 0.10 0.00 0.00 0.09 0.00 0.00 0.00 -0.01 -0.01 37 6 0.05 -0.05 0.04 0.05 0.02 -0.02 0.07 -0.02 0.01 38 6 -0.06 0.05 -0.01 0.04 0.03 -0.01 -0.01 0.07 0.01 39 6 -0.09 0.00 0.00 0.08 0.00 0.00 0.00 0.06 -0.03 40 6 -0.02 -0.05 -0.03 0.02 0.05 0.04 0.06 -0.03 -0.03 41 6 0.03 0.03 0.03 -0.01 0.05 0.02 0.06 0.02 0.03 42 6 0.07 0.01 0.01 0.11 0.00 0.02 -0.05 0.00 -0.02 43 6 0.02 -0.02 -0.06 0.03 0.00 0.03 0.04 0.00 -0.01 44 6 0.00 0.02 0.03 0.01 -0.01 -0.04 0.06 0.00 0.05 45 6 -0.08 0.01 -0.03 0.03 0.01 -0.02 0.09 0.02 -0.04 46 6 0.00 -0.02 0.04 0.01 0.01 -0.06 0.06 -0.01 -0.04 47 6 0.06 0.02 -0.02 -0.09 -0.03 0.00 -0.02 -0.04 0.04 48 6 0.06 0.02 -0.01 -0.07 0.00 0.00 0.03 0.02 0.00 49 6 -0.02 -0.04 0.01 -0.02 0.06 -0.01 0.01 -0.01 0.00 50 6 -0.06 0.02 0.00 -0.10 0.02 -0.02 0.04 -0.07 0.01 51 6 -0.06 0.03 0.01 -0.03 0.04 0.05 0.05 -0.02 -0.01 52 6 0.02 -0.04 -0.03 0.01 0.07 0.04 0.02 -0.02 -0.01 53 6 0.04 0.00 0.03 -0.05 -0.01 0.00 0.08 -0.01 -0.02 54 6 -0.04 0.02 -0.03 -0.01 -0.03 0.04 -0.07 0.00 0.04 55 6 -0.03 -0.02 0.03 -0.03 -0.02 0.00 -0.04 0.00 -0.01 56 6 0.05 0.05 -0.04 0.05 -0.02 0.02 -0.07 -0.02 0.01 57 6 0.10 0.02 0.00 -0.08 -0.01 0.00 -0.03 -0.08 0.01 58 6 0.02 -0.04 0.00 -0.02 0.02 -0.01 -0.01 0.00 0.00 59 6 -0.05 0.03 0.01 0.02 -0.02 -0.03 -0.01 0.03 0.01 60 6 -0.06 0.01 0.01 0.03 0.01 0.00 0.03 -0.06 -0.04 61 6 0.06 0.01 0.03 0.09 0.02 0.02 -0.10 0.03 0.04 62 6 0.01 0.06 -0.01 -0.01 0.09 0.00 0.00 0.03 0.00 63 6 -0.05 -0.03 -0.01 0.02 0.02 0.03 0.01 0.03 0.01 64 6 0.00 0.04 0.03 0.00 0.08 0.05 0.03 0.01 0.02 65 6 0.07 -0.01 -0.01 0.11 0.00 -0.02 0.05 0.00 -0.02 66 6 0.06 -0.01 -0.03 0.09 -0.02 -0.02 0.10 0.03 0.04 67 6 -0.03 -0.01 0.05 0.01 -0.03 0.08 -0.04 0.00 0.02 68 6 -0.10 0.01 -0.02 0.04 0.01 0.02 0.04 0.00 0.00 69 6 -0.04 0.03 -0.03 0.05 -0.04 0.00 -0.08 0.03 -0.04 70 6 0.02 -0.03 0.02 -0.02 -0.06 0.04 -0.07 -0.02 0.03 71 6 0.07 0.00 0.00 0.10 0.00 0.00 0.00 0.06 0.02 72 6 0.04 0.05 0.00 0.06 0.03 -0.02 0.00 0.07 -0.01 73 6 -0.06 -0.03 -0.01 -0.03 -0.04 -0.05 -0.05 -0.02 -0.02 74 6 -0.09 0.00 0.00 -0.05 0.00 0.00 0.00 -0.02 0.01 75 6 -0.03 0.03 0.06 0.04 0.03 0.02 -0.04 0.01 -0.07 76 6 0.04 0.00 -0.03 -0.05 0.01 0.00 -0.08 -0.01 -0.02 77 6 0.05 0.00 -0.02 0.04 -0.01 0.00 0.05 -0.01 0.03 78 6 0.01 -0.02 0.05 0.02 -0.01 0.07 -0.04 0.01 0.06 79 6 -0.06 0.02 -0.02 -0.07 0.04 -0.01 0.06 0.04 -0.02 80 6 -0.09 0.02 -0.01 -0.09 0.01 -0.01 0.02 -0.03 0.03 81 6 0.08 0.03 0.00 -0.06 -0.04 0.02 -0.03 0.02 0.00 82 6 -0.04 -0.03 0.03 0.05 0.04 0.00 0.08 0.03 -0.04 83 6 -0.06 0.00 0.00 0.09 0.00 0.00 0.00 -0.01 -0.03 84 6 -0.02 0.04 -0.01 -0.02 -0.06 0.01 -0.01 -0.01 0.00 85 6 0.04 -0.05 0.00 0.06 -0.03 0.02 0.00 0.07 -0.01 86 6 0.09 -0.02 -0.01 0.04 0.00 -0.02 0.02 -0.04 -0.03 87 6 0.02 0.04 0.03 0.01 -0.07 -0.04 -0.02 -0.02 -0.01 88 6 -0.06 -0.01 -0.04 0.08 -0.01 0.03 0.08 0.01 0.01 89 6 -0.08 0.00 -0.02 0.11 0.01 0.01 0.04 -0.01 -0.04 90 6 0.06 0.01 -0.02 0.02 -0.01 -0.04 0.08 0.00 0.00 91 6 0.06 -0.02 0.02 -0.09 0.03 0.00 0.02 -0.04 0.04 92 6 0.02 0.03 -0.02 -0.02 0.06 -0.04 0.07 -0.02 0.03 93 6 -0.05 -0.02 0.01 -0.08 -0.01 0.00 -0.04 0.03 0.00 94 6 -0.06 -0.02 0.00 -0.10 -0.02 0.02 -0.04 -0.07 0.01 95 6 0.08 -0.02 -0.02 0.03 0.02 0.00 0.04 0.04 0.02 96 6 -0.08 -0.01 0.03 0.03 -0.01 0.02 -0.09 0.02 -0.04 97 6 -0.10 -0.01 0.02 0.04 -0.01 -0.02 -0.04 0.00 0.00 98 6 0.06 -0.02 0.01 -0.07 0.00 0.00 -0.03 0.02 0.00 99 6 0.01 -0.01 0.06 -0.01 0.03 -0.09 0.04 -0.01 -0.02 100 6 0.00 -0.05 0.03 -0.01 0.06 -0.06 0.04 0.05 -0.05 101 6 0.01 -0.06 0.01 -0.01 -0.09 0.00 0.00 0.03 0.00 102 6 0.00 -0.04 -0.03 0.00 -0.08 -0.05 -0.03 0.01 0.02 103 6 0.00 -0.02 -0.03 0.01 0.01 0.04 -0.06 0.00 0.05 104 6 0.00 0.02 -0.04 0.01 -0.01 0.06 -0.06 -0.01 -0.04 105 6 0.00 0.05 -0.05 -0.01 -0.01 0.01 -0.04 -0.01 -0.01 106 6 0.00 0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 107 6 0.01 0.04 0.02 0.00 0.06 0.04 0.03 0.04 0.04 108 6 0.01 0.00 0.03 0.00 0.03 0.05 0.04 0.00 0.02 109 6 0.05 -0.02 -0.01 -0.01 -0.02 0.03 0.01 -0.01 0.01 110 1 0.04 0.05 -0.05 -0.02 0.09 -0.04 0.09 0.15 0.08 111 6 -0.09 -0.04 0.00 0.06 0.02 -0.04 -0.04 -0.02 0.00 112 1 -0.09 0.04 0.13 0.08 0.03 0.03 -0.09 0.08 0.01 113 6 -0.06 -0.01 -0.02 -0.10 -0.03 -0.02 -0.12 -0.03 -0.01 114 1 -0.06 -0.06 0.03 -0.13 -0.02 0.04 -0.12 -0.03 -0.01 115 6 0.09 0.01 -0.03 -0.05 0.01 0.02 -0.11 -0.02 0.01 116 1 0.10 0.09 0.05 -0.06 -0.07 -0.09 -0.09 -0.03 0.05 117 6 -0.07 0.03 -0.01 0.09 -0.02 0.02 -0.02 0.00 -0.02 118 1 -0.07 -0.10 -0.07 0.12 0.09 0.03 0.06 0.13 -0.11 119 6 0.06 0.03 -0.01 0.10 0.03 0.01 -0.06 -0.02 0.00 120 1 0.06 -0.03 0.10 0.13 -0.04 0.08 -0.11 0.07 -0.01 121 6 -0.09 0.03 0.01 -0.05 0.00 0.02 0.06 -0.01 -0.01 122 1 -0.10 0.03 -0.08 -0.06 -0.01 -0.12 0.08 0.02 0.03 123 6 0.06 0.01 0.03 -0.09 0.01 -0.03 0.08 -0.02 0.03 124 1 0.07 -0.08 0.01 -0.13 0.03 0.02 0.04 0.05 0.10 125 6 -0.05 -0.01 0.02 -0.01 0.03 0.01 0.08 -0.02 -0.02 126 1 -0.04 0.08 0.02 -0.02 -0.08 0.03 0.06 0.03 -0.09 127 6 0.07 -0.02 0.03 0.08 -0.04 -0.01 0.07 -0.02 0.01 128 1 0.08 -0.05 -0.13 0.10 0.00 0.03 0.07 -0.03 -0.02 129 6 -0.05 0.01 -0.02 -0.01 -0.03 -0.01 -0.08 -0.02 -0.02 130 1 -0.04 -0.08 -0.02 -0.02 0.08 -0.02 -0.06 0.03 -0.09 131 6 0.06 -0.03 0.01 0.10 -0.03 -0.01 0.06 -0.02 0.00 132 1 0.06 0.03 -0.10 0.12 0.04 -0.08 0.11 0.07 -0.01 133 6 0.07 0.02 -0.03 0.08 0.04 0.01 -0.07 -0.02 0.01 134 1 0.08 0.05 0.13 0.10 0.00 -0.03 -0.07 -0.03 -0.02 135 6 -0.07 -0.03 0.01 0.09 0.02 -0.02 0.02 0.00 -0.02 136 1 -0.07 0.10 0.07 0.12 -0.09 -0.03 -0.06 0.13 -0.11 137 6 -0.09 0.04 0.00 0.06 -0.02 0.04 0.04 -0.02 0.00 138 1 -0.09 -0.04 -0.13 0.08 -0.04 -0.03 0.09 0.08 0.01 139 6 0.09 -0.01 0.03 -0.05 -0.01 -0.02 0.11 -0.02 0.01 140 1 0.10 -0.09 -0.05 -0.06 0.07 0.09 0.09 -0.03 0.05 141 6 0.05 0.02 0.01 -0.01 0.02 -0.03 -0.01 -0.01 0.01 142 1 0.04 -0.05 0.05 -0.02 -0.09 0.04 -0.09 0.15 0.08 143 6 -0.06 0.01 0.02 -0.10 0.03 0.02 0.12 -0.03 -0.01 144 1 -0.06 0.06 -0.03 -0.13 0.02 -0.04 0.12 -0.03 -0.01 145 6 0.06 -0.01 -0.03 -0.09 -0.01 0.03 -0.08 -0.02 0.03 146 1 0.07 0.08 -0.01 -0.13 -0.03 -0.02 -0.04 0.05 0.10 147 6 -0.09 -0.03 -0.01 -0.05 0.00 -0.02 -0.06 -0.01 -0.01 148 1 -0.10 -0.03 0.08 -0.06 0.01 0.12 -0.08 0.03 0.03 149 6 0.08 0.00 0.00 -0.11 0.00 0.00 0.00 0.04 0.12 150 6 -0.05 0.00 0.00 -0.04 0.00 0.00 0.00 -0.02 -0.12 151 1 0.19 0.00 0.00 -0.01 0.00 0.00 0.00 -0.22 0.15 152 1 0.17 0.00 0.00 -0.15 0.00 0.00 0.00 0.11 -0.01 250 251 252 A A A Frequencies -- 1002.0022 1002.6529 1026.3799 Red. masses -- 7.6036 6.4378 5.7804 Frc consts -- 4.4979 3.8132 3.5877 IR Inten -- 1.3743 0.3036 4.9020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 -0.03 0.00 0.00 -0.05 -0.02 0.03 2 6 -0.05 0.00 0.01 -0.05 0.01 -0.01 -0.05 0.02 0.00 3 6 -0.04 -0.02 0.00 -0.02 0.02 -0.02 -0.05 0.02 -0.04 4 6 -0.04 -0.01 0.00 0.04 -0.03 -0.01 0.05 0.03 0.01 5 6 -0.09 -0.02 0.02 0.02 0.01 0.00 -0.04 -0.02 0.01 6 6 0.05 0.01 0.02 0.04 0.03 0.01 0.06 -0.01 -0.01 7 6 -0.04 -0.02 -0.01 0.10 0.01 -0.01 0.03 -0.02 0.00 8 6 0.04 0.01 0.03 0.01 0.01 0.04 -0.01 0.00 -0.03 9 6 0.03 -0.02 -0.01 0.02 0.03 0.05 0.06 0.00 0.00 10 6 0.00 -0.02 0.01 0.07 0.00 0.00 -0.09 0.00 0.00 11 6 -0.02 -0.01 0.02 0.04 -0.01 0.02 -0.02 0.01 0.02 12 6 0.05 0.01 -0.01 -0.01 0.06 0.05 -0.05 0.01 0.02 13 6 0.07 0.01 0.04 -0.01 0.00 0.01 -0.05 0.01 -0.02 14 6 0.03 0.03 0.05 -0.01 0.02 0.07 -0.05 -0.03 -0.04 15 6 -0.04 0.02 -0.08 -0.08 0.02 -0.02 0.04 0.01 -0.01 16 6 -0.05 -0.01 0.04 -0.10 0.00 -0.02 -0.04 0.01 0.03 17 6 0.05 0.03 0.00 0.01 -0.05 0.04 0.06 -0.01 0.00 18 6 -0.01 0.06 -0.04 -0.03 -0.01 0.03 0.04 -0.01 0.02 19 6 0.10 0.00 -0.01 -0.02 -0.04 -0.02 -0.02 -0.02 -0.01 20 6 0.06 -0.03 0.02 0.02 -0.08 0.01 0.07 0.03 -0.01 21 6 0.00 0.00 -0.01 -0.13 0.00 0.00 -0.06 0.00 0.00 22 6 0.09 0.02 0.00 -0.06 0.03 0.00 0.00 0.02 0.00 23 6 -0.04 0.01 0.03 0.01 -0.01 -0.04 -0.01 0.00 0.03 24 6 0.00 0.03 0.03 0.00 0.00 0.00 -0.07 0.00 0.00 25 6 0.02 0.02 -0.02 -0.01 0.01 0.01 0.07 -0.01 0.01 26 6 0.02 -0.01 0.02 0.04 0.01 -0.02 -0.02 -0.01 -0.02 27 6 0.05 -0.05 0.02 -0.01 -0.06 0.04 -0.06 0.05 -0.02 28 6 0.09 0.02 0.01 0.04 -0.04 -0.01 -0.06 -0.02 -0.01 29 6 0.06 0.02 -0.02 -0.01 -0.08 0.01 -0.06 -0.02 0.01 30 6 0.01 -0.05 -0.03 0.08 0.00 0.00 0.03 -0.01 -0.02 31 6 0.06 -0.01 0.01 0.04 0.04 0.00 -0.06 0.01 0.00 32 6 -0.02 0.00 0.00 0.01 -0.02 -0.06 0.07 0.00 0.02 33 6 0.05 -0.03 -0.07 0.01 -0.01 -0.01 0.04 0.02 0.02 34 6 0.02 0.00 0.02 0.06 0.05 0.00 -0.02 -0.04 0.01 35 6 0.01 0.00 -0.02 0.00 0.00 -0.02 0.06 0.01 -0.02 36 6 0.00 -0.04 0.01 0.03 0.00 0.00 -0.08 0.00 0.00 37 6 0.08 -0.01 0.01 0.03 0.02 -0.01 -0.02 -0.01 0.00 38 6 -0.10 0.00 -0.01 -0.02 0.04 0.02 -0.02 0.02 0.01 39 6 0.00 0.01 -0.01 -0.06 0.00 0.00 -0.08 0.00 0.00 40 6 -0.05 0.01 0.02 0.04 -0.03 -0.01 0.06 0.01 0.01 41 6 -0.09 0.02 0.00 -0.06 -0.03 0.00 0.00 -0.02 0.00 42 6 -0.01 -0.03 -0.08 0.00 0.00 -0.02 0.04 0.00 -0.02 43 6 -0.03 -0.02 -0.01 0.02 -0.03 -0.05 0.06 0.00 0.00 44 6 -0.02 0.02 0.03 -0.01 -0.03 -0.07 -0.06 0.00 -0.03 45 6 -0.01 0.00 0.03 -0.07 0.02 -0.03 -0.05 -0.02 0.02 46 6 0.01 -0.01 0.04 -0.01 0.01 -0.06 -0.06 0.00 0.05 47 6 0.05 0.03 -0.02 -0.05 -0.01 0.01 0.06 -0.02 0.00 48 6 0.09 -0.03 0.03 -0.06 -0.02 0.03 -0.04 0.01 -0.03 49 6 -0.07 0.03 0.01 0.04 0.04 0.01 0.06 0.00 0.00 50 6 0.03 0.02 0.00 0.07 -0.01 0.00 0.03 0.02 -0.01 51 6 -0.09 0.03 0.02 -0.04 -0.01 0.01 -0.01 0.01 0.02 52 6 -0.06 -0.03 0.00 0.04 0.00 0.01 0.06 -0.02 -0.01 53 6 -0.04 0.01 0.03 -0.01 -0.03 -0.04 0.00 -0.01 -0.01 54 6 -0.03 0.00 0.02 0.06 -0.05 0.00 -0.02 0.04 -0.01 55 6 -0.05 0.03 0.00 0.01 0.05 -0.04 0.06 0.01 0.00 56 6 -0.08 -0.01 0.01 0.03 -0.02 0.01 -0.02 0.01 0.00 57 6 0.04 -0.01 0.00 0.04 0.03 0.01 0.05 -0.03 -0.01 58 6 -0.06 -0.03 0.02 0.02 0.08 -0.01 0.07 -0.03 0.01 59 6 0.09 0.03 0.03 0.07 -0.02 -0.02 -0.06 0.00 -0.02 60 6 0.04 -0.02 -0.01 0.10 -0.01 0.01 0.03 0.02 0.00 61 6 0.01 0.00 0.02 -0.02 0.02 0.01 -0.06 0.02 0.02 62 6 -0.06 -0.03 -0.01 -0.01 0.03 0.00 -0.05 -0.04 -0.01 63 6 -0.09 0.03 0.03 0.07 0.02 0.02 -0.06 0.00 0.02 64 6 -0.05 0.05 0.01 0.00 0.02 0.00 -0.06 0.03 0.01 65 6 0.01 -0.03 -0.08 0.00 0.00 0.02 0.04 0.00 0.02 66 6 -0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.06 -0.02 -0.02 67 6 -0.02 0.02 -0.02 -0.01 -0.01 -0.01 0.07 0.01 -0.01 68 6 -0.02 0.02 -0.09 -0.07 -0.01 -0.02 0.05 -0.01 -0.02 69 6 -0.07 -0.02 0.01 0.02 0.03 -0.02 -0.02 0.02 0.00 70 6 -0.04 0.00 0.01 -0.01 0.03 -0.03 0.07 -0.01 0.02 71 6 0.00 -0.04 -0.02 -0.08 0.00 0.00 -0.06 0.00 0.00 72 6 -0.10 -0.02 0.00 -0.03 0.02 0.00 -0.01 -0.03 0.02 73 6 0.09 0.03 0.02 -0.04 0.01 -0.01 -0.01 -0.01 -0.02 74 6 0.00 0.05 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 75 6 0.02 0.00 0.00 0.01 0.02 0.06 0.07 0.00 -0.02 76 6 0.04 0.01 0.03 -0.01 0.03 0.04 0.00 0.01 0.01 77 6 0.04 0.02 -0.08 -0.08 -0.02 0.02 0.04 -0.01 0.01 78 6 -0.01 0.00 -0.02 0.00 0.00 0.02 0.06 -0.01 0.02 79 6 0.05 0.00 0.01 -0.05 -0.01 0.01 -0.05 -0.02 0.00 80 6 0.01 0.05 -0.04 -0.03 0.01 -0.03 0.04 0.01 -0.02 81 6 0.09 -0.02 0.02 0.02 -0.01 0.00 -0.04 0.02 -0.01 82 6 0.07 -0.02 0.01 0.02 -0.03 0.02 -0.02 -0.02 0.00 83 6 0.00 0.00 -0.01 0.04 0.00 0.00 -0.09 0.00 0.00 84 6 0.06 0.03 0.01 0.04 -0.04 -0.01 0.06 0.00 0.00 85 6 0.10 -0.02 0.00 -0.03 -0.02 0.00 -0.01 0.03 -0.02 86 6 -0.02 -0.05 -0.03 0.08 0.00 0.00 0.03 0.01 0.02 87 6 0.06 -0.03 0.00 0.04 0.00 -0.01 0.06 0.02 0.01 88 6 -0.07 0.01 0.04 -0.01 0.00 -0.01 -0.05 -0.01 0.02 89 6 -0.05 -0.03 -0.07 0.01 0.01 0.01 0.04 -0.02 -0.02 90 6 0.05 -0.01 0.04 -0.10 0.00 0.02 -0.04 -0.01 -0.03 91 6 -0.05 0.03 -0.02 -0.05 0.01 -0.01 0.06 0.02 0.00 92 6 0.04 0.00 0.01 -0.01 -0.03 0.03 0.07 0.01 -0.02 93 6 -0.09 0.02 0.01 0.04 0.04 0.02 -0.06 0.02 0.01 94 6 -0.03 0.02 0.00 0.07 0.01 0.00 0.03 -0.02 0.01 95 6 -0.06 -0.01 0.01 0.04 -0.04 0.00 -0.06 -0.01 0.00 96 6 0.01 0.00 0.03 -0.07 -0.02 0.03 -0.05 0.02 -0.02 97 6 0.02 0.02 -0.09 -0.07 0.01 0.02 0.05 0.01 0.02 98 6 -0.09 -0.03 0.03 -0.06 0.02 -0.03 -0.04 -0.01 0.03 99 6 0.02 -0.02 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.03 100 6 0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.05 -0.02 0.04 101 6 0.06 -0.03 -0.01 0.00 -0.03 0.00 -0.05 0.04 0.01 102 6 0.05 0.05 0.01 0.00 -0.02 0.00 -0.06 -0.03 -0.01 103 6 0.02 0.02 0.03 -0.01 0.03 0.07 -0.06 0.00 0.03 104 6 -0.01 -0.01 0.04 -0.01 -0.01 0.06 -0.06 0.00 -0.05 105 6 -0.05 -0.05 0.02 -0.01 0.06 -0.04 -0.06 -0.05 0.02 106 6 -0.06 0.02 -0.02 -0.01 0.08 -0.01 -0.06 0.02 -0.01 107 6 -0.05 0.01 -0.01 -0.01 -0.06 -0.05 -0.05 -0.01 -0.02 108 6 -0.03 0.03 0.05 -0.01 -0.02 -0.07 -0.05 0.03 0.04 109 6 0.11 -0.01 -0.03 -0.08 0.02 0.02 0.06 0.00 -0.03 110 1 0.11 -0.03 -0.03 -0.11 -0.06 0.02 0.01 -0.11 -0.08 111 6 0.10 0.02 -0.03 -0.03 -0.01 -0.01 0.04 0.01 -0.01 112 1 0.07 0.10 -0.02 -0.06 0.08 0.05 -0.01 0.12 -0.02 113 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.06 0.02 0.00 114 1 -0.07 0.04 0.13 0.02 0.05 -0.06 0.01 0.05 0.12 115 6 0.02 -0.01 -0.01 0.07 0.03 -0.01 0.05 0.01 -0.01 116 1 0.09 -0.02 0.13 0.09 -0.01 -0.02 -0.01 0.04 -0.11 117 6 -0.11 0.01 -0.03 0.05 0.01 0.03 0.04 0.00 0.01 118 1 -0.12 0.00 -0.01 0.07 -0.06 -0.01 -0.02 -0.09 0.09 119 6 -0.09 -0.02 -0.03 -0.04 -0.02 -0.02 0.06 0.02 0.02 120 1 -0.06 -0.12 0.01 -0.07 0.01 0.03 0.02 0.12 -0.01 121 6 -0.06 0.02 -0.01 -0.05 0.03 -0.01 0.06 -0.02 0.01 122 1 0.00 0.13 0.07 -0.08 -0.02 0.00 0.01 -0.11 -0.06 123 6 -0.09 0.00 -0.02 0.00 -0.03 0.00 0.05 -0.01 0.02 124 1 -0.13 0.05 0.05 -0.01 0.10 0.04 0.00 0.03 0.12 125 6 0.07 0.00 -0.02 0.11 -0.01 -0.04 0.04 -0.01 -0.01 126 1 0.12 -0.04 0.08 0.12 -0.03 -0.03 -0.01 0.02 -0.11 127 6 0.05 -0.02 -0.01 0.07 -0.01 0.01 0.05 -0.02 0.00 128 1 -0.01 -0.11 0.10 0.08 -0.01 -0.04 0.00 -0.10 0.06 129 6 -0.08 0.00 -0.02 0.11 0.01 0.04 0.04 0.01 0.01 130 1 -0.12 -0.04 0.08 0.12 0.03 0.03 -0.01 -0.02 0.11 131 6 0.09 -0.02 -0.03 -0.04 0.02 0.02 0.06 -0.02 -0.02 132 1 0.06 -0.12 0.01 -0.07 -0.01 -0.03 0.02 -0.12 0.01 133 6 -0.05 -0.02 -0.01 0.07 0.01 -0.01 0.05 0.02 0.00 134 1 0.01 -0.11 0.10 0.08 0.01 0.04 0.00 0.10 -0.06 135 6 0.11 0.01 -0.03 0.05 -0.01 -0.03 0.04 0.00 -0.01 136 1 0.12 0.00 -0.01 0.07 0.06 0.01 -0.02 0.09 -0.09 137 6 -0.10 0.02 -0.03 -0.03 0.01 0.01 0.04 -0.01 0.01 138 1 -0.07 0.10 -0.02 -0.06 -0.07 -0.05 -0.01 -0.12 0.02 139 6 -0.02 -0.01 -0.01 0.07 -0.03 0.01 0.05 -0.01 0.01 140 1 -0.09 -0.02 0.13 0.09 0.01 0.02 -0.01 -0.04 0.11 141 6 -0.11 -0.01 -0.03 -0.08 -0.02 -0.02 0.06 0.00 0.03 142 1 -0.11 -0.03 -0.03 -0.11 0.06 -0.02 0.01 0.11 0.08 143 6 0.00 0.01 -0.01 0.02 0.01 -0.01 0.06 -0.02 0.00 144 1 0.07 0.04 0.13 0.02 -0.05 0.06 0.01 -0.05 -0.12 145 6 0.09 0.00 -0.02 0.00 0.03 0.00 0.05 0.01 -0.02 146 1 0.13 0.05 0.05 -0.01 -0.10 -0.04 0.00 -0.03 -0.12 147 6 0.06 0.02 -0.01 -0.05 -0.03 0.01 0.06 0.02 -0.01 148 1 0.00 0.13 0.07 -0.08 0.02 0.00 0.01 0.11 0.06 149 6 0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.07 0.00 0.00 150 6 0.00 -0.01 0.01 0.11 0.00 0.00 -0.12 0.00 0.00 151 1 0.00 -0.03 0.03 -0.53 0.00 0.00 0.49 0.00 0.00 152 1 0.00 0.00 0.03 -0.19 0.00 0.00 -0.13 0.00 0.00 253 254 255 A A A Frequencies -- 1041.6847 1065.3007 1065.9740 Red. masses -- 8.0478 4.4187 4.1231 Frc consts -- 5.1451 2.9545 2.7604 IR Inten -- 5.9243 0.4377 0.0744 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.06 -0.03 -0.03 0.06 -0.05 -0.01 0.02 2 6 0.08 0.00 0.00 -0.07 0.02 -0.02 -0.02 0.05 -0.01 3 6 0.04 0.01 -0.01 -0.02 -0.02 0.02 -0.06 0.03 -0.05 4 6 0.01 0.04 0.00 0.02 -0.04 0.00 0.06 -0.04 0.00 5 6 0.01 -0.03 0.01 0.06 0.05 -0.01 0.01 -0.04 0.02 6 6 -0.02 -0.02 0.00 -0.03 0.02 0.01 0.01 0.03 0.02 7 6 -0.03 0.04 0.02 -0.03 -0.03 -0.02 -0.02 -0.02 -0.02 8 6 0.07 0.02 -0.01 0.03 -0.01 0.02 -0.01 0.00 0.02 9 6 0.05 -0.03 -0.05 -0.04 0.01 0.02 0.00 0.01 0.03 10 6 0.00 -0.03 0.06 0.02 0.00 0.00 0.06 0.00 0.00 11 6 0.06 0.00 0.10 0.00 0.00 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141 6 -0.03 0.01 -0.01 -0.05 0.00 -0.01 0.05 -0.01 0.01 142 1 -0.04 0.00 0.02 0.01 -0.07 -0.09 0.11 -0.08 -0.07 143 6 -0.02 0.01 0.01 0.00 0.01 0.01 -0.04 0.00 -0.01 144 1 0.01 0.04 0.09 0.09 0.09 0.16 -0.13 -0.09 -0.14 145 6 0.01 0.01 0.00 0.02 0.00 0.00 -0.04 -0.01 -0.01 146 1 -0.02 -0.04 -0.07 -0.02 -0.01 -0.08 -0.15 -0.04 -0.20 147 6 0.06 0.03 0.00 0.07 0.02 -0.01 0.02 -0.01 -0.01 148 1 0.02 0.11 0.04 0.08 0.00 -0.01 0.13 -0.20 -0.08 149 6 0.00 0.10 0.27 -0.07 0.00 0.00 -0.04 0.00 0.00 150 6 0.00 0.06 -0.32 -0.09 0.00 0.00 -0.02 0.00 0.00 151 1 0.00 -0.18 0.08 0.18 0.00 0.00 0.12 0.00 0.00 152 1 0.00 0.34 -0.20 -0.17 0.00 0.00 -0.13 0.00 0.00 256 257 258 A A A Frequencies -- 1067.3845 1071.7714 1076.5489 Red. masses -- 6.1698 5.8401 5.3672 Frc consts -- 4.1415 3.9525 3.6649 IR Inten -- 0.2701 1.7426 4.9546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 -0.01 0.01 -0.01 0.02 0.00 0.03 2 6 0.04 0.03 -0.02 -0.03 0.00 0.00 -0.03 -0.04 0.00 3 6 0.00 0.03 -0.04 -0.01 0.01 -0.01 0.03 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0.00 0.00 -0.34 0.00 0.00 0.00 -0.07 0.21 152 1 -0.08 0.00 0.00 -0.05 0.00 0.00 0.00 0.05 0.03 259 260 261 A A A Frequencies -- 1081.3938 1105.2387 1108.3797 Red. masses -- 4.9983 6.0392 6.0521 Frc consts -- 3.4438 4.3465 4.3806 IR Inten -- 2.5370 1.3089 0.0260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.08 -0.02 0.00 0.00 0.08 0.00 0.01 2 6 -0.01 0.07 -0.05 -0.05 -0.01 0.01 0.01 -0.03 0.00 3 6 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.05 -0.05 0.05 4 6 0.03 -0.02 0.01 -0.02 -0.06 -0.01 -0.08 0.01 0.01 5 6 0.02 0.05 0.00 0.04 0.00 -0.01 -0.06 0.05 -0.02 6 6 0.01 0.01 0.01 -0.06 0.03 0.02 0.04 0.00 0.01 7 6 -0.05 -0.05 -0.02 -0.01 0.01 -0.01 -0.07 -0.03 -0.01 8 6 0.03 0.00 -0.03 0.01 -0.01 -0.02 0.02 0.00 0.02 9 6 0.03 0.00 0.00 -0.02 0.01 0.03 -0.03 -0.03 -0.04 10 6 0.00 -0.02 0.05 0.00 0.04 -0.05 0.00 0.02 -0.04 11 6 0.02 0.00 0.02 0.09 0.00 -0.03 -0.01 0.00 -0.01 12 6 -0.04 -0.02 0.00 0.08 -0.02 -0.02 0.01 -0.05 -0.04 13 6 0.04 0.00 -0.07 0.06 0.00 0.02 0.03 0.00 0.02 14 6 -0.03 -0.05 -0.07 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-0.08 -0.02 -0.02 -0.01 -0.05 -0.04 108 6 0.03 -0.05 -0.07 -0.06 0.02 0.03 -0.06 0.00 -0.03 109 6 0.03 0.01 0.00 -0.08 0.02 0.05 0.02 0.00 0.01 110 1 0.13 0.12 0.14 0.00 0.17 0.14 0.10 0.13 0.10 111 6 -0.01 0.02 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 112 1 -0.12 0.20 -0.06 -0.08 0.06 -0.01 0.09 -0.11 0.01 113 6 0.00 0.01 0.01 -0.04 -0.04 -0.01 -0.06 -0.02 -0.01 114 1 0.00 -0.01 0.02 0.02 -0.07 -0.16 -0.03 -0.04 -0.06 115 6 0.00 0.00 -0.01 0.03 0.02 -0.01 -0.09 -0.04 0.03 116 1 0.00 -0.01 -0.02 0.06 -0.02 0.01 -0.03 -0.06 0.16 117 6 0.03 0.02 0.00 0.04 0.00 0.02 -0.03 0.01 -0.04 118 1 0.13 0.10 -0.16 0.05 -0.02 0.01 0.08 0.18 -0.18 119 6 -0.02 0.02 -0.01 -0.01 -0.02 -0.02 0.02 0.01 0.01 120 1 -0.13 0.22 0.03 0.08 -0.22 0.00 0.03 0.00 0.00 121 6 0.02 0.01 0.01 -0.08 0.04 0.00 0.02 -0.01 0.00 122 1 0.07 0.09 0.04 -0.01 0.17 0.06 0.03 -0.01 0.00 123 6 -0.01 0.01 0.00 -0.07 0.01 -0.01 -0.04 0.01 -0.04 124 1 -0.09 0.00 0.12 -0.11 0.02 0.06 0.06 -0.08 -0.24 125 6 -0.02 0.01 0.00 0.05 0.00 0.00 -0.08 0.02 0.04 126 1 -0.10 -0.02 -0.14 0.14 -0.03 0.17 -0.02 -0.02 0.18 127 6 0.02 0.01 -0.01 0.04 -0.01 0.00 -0.03 0.00 0.00 128 1 0.07 0.09 -0.05 0.07 0.05 -0.05 -0.02 0.03 -0.01 129 6 0.02 0.01 0.00 -0.05 0.00 0.00 0.08 0.02 0.04 130 1 0.10 -0.02 -0.14 -0.14 -0.03 0.17 0.02 -0.02 0.18 131 6 0.02 0.02 -0.01 0.01 -0.02 -0.02 -0.02 0.01 0.01 132 1 0.13 0.22 0.03 -0.08 -0.22 0.00 -0.03 0.00 0.00 133 6 -0.02 0.01 -0.01 -0.04 -0.01 0.00 0.03 0.00 0.00 134 1 -0.07 0.09 -0.05 -0.07 0.05 -0.05 0.02 0.03 -0.01 135 6 -0.03 0.02 0.00 -0.04 0.00 0.02 0.03 0.01 -0.04 136 1 -0.13 0.10 -0.16 -0.05 -0.02 0.01 -0.08 0.18 -0.18 137 6 0.01 0.02 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 138 1 0.12 0.20 -0.06 0.08 0.06 -0.01 -0.09 -0.11 0.01 139 6 0.00 0.00 -0.01 -0.03 0.02 -0.01 0.09 -0.04 0.03 140 1 0.00 -0.01 -0.02 -0.06 -0.02 0.01 0.03 -0.06 0.16 141 6 -0.03 0.01 0.00 0.08 0.02 0.05 -0.02 0.00 0.01 142 1 -0.13 0.12 0.14 0.00 0.17 0.14 -0.10 0.13 0.10 143 6 0.00 0.01 0.01 0.04 -0.04 -0.01 0.06 -0.02 -0.01 144 1 0.00 -0.01 0.02 -0.02 -0.07 -0.16 0.03 -0.04 -0.06 145 6 0.01 0.01 0.00 0.07 0.01 -0.01 0.04 0.01 -0.04 146 1 0.09 0.00 0.12 0.11 0.02 0.06 -0.06 -0.08 -0.24 147 6 -0.02 0.01 0.01 0.08 0.04 0.00 -0.02 -0.01 0.00 148 1 -0.07 0.09 0.04 0.01 0.17 0.06 -0.03 -0.01 0.00 149 6 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 150 6 0.00 -0.01 0.03 0.00 -0.04 0.05 0.00 0.00 0.02 151 1 0.00 0.04 -0.03 0.00 -0.05 0.13 0.00 0.02 -0.07 152 1 0.00 -0.05 0.01 0.00 -0.04 0.07 0.00 -0.03 0.00 262 263 264 A A A Frequencies -- 1115.4392 1121.1691 1131.4913 Red. masses -- 6.0785 2.1127 6.2641 Frc consts -- 4.4559 1.5647 4.7251 IR Inten -- 0.3927 0.8745 6.4693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.06 -0.01 0.01 -0.03 -0.01 0.02 -0.07 2 6 0.05 0.01 -0.01 0.01 -0.02 0.01 0.07 0.00 0.00 3 6 0.05 0.04 -0.03 0.01 0.02 -0.02 0.05 0.04 -0.04 4 6 -0.01 -0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 5 6 0.07 0.00 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 6 6 0.01 0.05 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.04 7 6 -0.04 0.03 0.01 0.01 -0.01 0.00 -0.03 0.01 0.00 8 6 0.11 0.00 0.01 0.01 0.00 0.02 -0.03 0.00 0.02 9 6 0.06 0.00 0.03 -0.02 0.01 0.02 -0.01 0.00 -0.02 10 6 0.00 0.01 0.00 0.03 0.00 0.00 0.04 0.00 0.00 11 6 0.07 0.00 -0.01 0.01 0.00 -0.02 0.03 -0.01 0.01 12 6 0.00 0.02 0.01 0.01 0.02 0.02 -0.05 -0.07 -0.05 13 6 -0.06 0.01 0.03 -0.03 0.00 0.02 0.02 0.02 0.04 14 6 -0.03 0.01 0.02 -0.01 0.01 0.03 0.01 -0.03 -0.05 15 6 -0.03 -0.02 0.04 -0.02 0.00 0.00 -0.05 -0.02 0.05 16 6 -0.02 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.01 0.04 17 6 -0.03 0.02 -0.01 0.03 0.02 -0.01 -0.04 0.01 -0.02 18 6 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.03 -0.02 0.01 19 6 -0.05 -0.04 0.00 0.02 0.01 0.00 0.00 0.05 0.02 20 6 -0.05 0.00 0.01 -0.01 0.01 0.00 -0.06 0.04 -0.01 21 6 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.09 0.00 0.00 22 6 0.05 -0.03 -0.02 -0.01 -0.01 0.00 0.01 -0.06 -0.01 23 6 -0.11 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 24 6 0.00 0.03 0.02 0.03 0.00 0.00 -0.02 0.00 0.00 25 6 -0.03 0.01 -0.04 -0.02 -0.01 0.02 0.01 -0.01 0.04 26 6 -0.07 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 -0.01 27 6 0.08 -0.03 0.01 0.02 0.03 -0.02 -0.01 0.01 -0.01 28 6 0.06 0.01 0.01 -0.02 -0.02 0.00 -0.06 0.04 0.00 29 6 0.07 0.03 -0.01 0.00 0.03 -0.01 -0.05 0.04 -0.01 30 6 -0.04 -0.04 -0.03 0.01 -0.02 -0.02 -0.01 0.02 0.01 31 6 -0.04 -0.02 -0.01 0.02 -0.02 -0.01 -0.06 0.00 0.00 32 6 0.06 0.01 -0.01 0.02 0.00 -0.01 0.04 -0.03 -0.08 33 6 -0.04 0.00 -0.01 -0.03 0.00 -0.01 0.05 0.02 0.03 34 6 0.05 0.00 -0.01 0.04 -0.01 0.00 0.02 0.01 0.01 35 6 0.01 0.00 0.05 0.03 0.01 0.01 -0.03 0.01 -0.02 36 6 0.00 0.04 -0.01 -0.05 0.00 0.00 0.03 0.00 0.00 37 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 -0.03 -0.02 0.02 38 6 0.05 -0.04 0.00 0.02 -0.01 0.00 0.00 -0.05 -0.02 39 6 0.00 -0.01 0.01 0.02 0.00 0.00 0.10 0.00 0.00 40 6 -0.01 0.05 0.04 -0.01 0.00 0.00 -0.06 0.04 0.04 41 6 -0.05 -0.03 -0.02 -0.01 0.01 0.00 0.01 0.06 0.01 42 6 0.06 -0.01 0.01 -0.02 0.00 0.01 0.05 -0.01 -0.05 43 6 -0.06 0.00 0.03 -0.02 -0.01 -0.02 -0.01 0.00 0.02 44 6 -0.02 0.01 0.04 0.01 0.00 0.00 0.04 -0.02 -0.07 45 6 -0.04 0.02 -0.03 0.01 0.00 0.02 -0.07 0.00 0.01 46 6 0.02 -0.01 0.01 0.01 0.00 0.00 -0.04 0.02 -0.10 47 6 -0.01 0.01 0.00 0.01 -0.01 0.01 0.05 -0.04 0.02 48 6 0.06 0.00 0.02 0.03 0.00 0.00 0.00 -0.04 0.04 49 6 -0.05 -0.02 -0.01 -0.01 0.01 0.00 0.07 -0.04 -0.01 50 6 -0.02 -0.04 0.01 -0.03 -0.02 0.00 0.01 -0.01 -0.01 51 6 0.06 0.02 0.03 -0.01 0.01 0.02 0.02 0.04 0.05 52 6 0.04 0.02 0.00 0.02 0.02 0.01 0.05 0.04 0.01 53 6 0.08 -0.02 -0.02 0.04 0.00 -0.02 -0.03 -0.03 -0.04 54 6 -0.05 0.00 -0.01 0.04 0.01 0.00 0.02 -0.01 -0.01 55 6 0.03 0.02 -0.01 0.03 -0.02 0.01 -0.04 -0.01 0.02 56 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 -0.03 0.02 -0.02 57 6 0.01 -0.01 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 58 6 0.05 0.00 0.01 -0.01 -0.01 0.00 -0.06 -0.04 0.01 59 6 0.01 0.00 -0.02 0.03 0.00 0.00 0.01 -0.03 -0.02 60 6 0.04 0.03 0.01 0.01 0.01 0.00 -0.03 -0.01 0.00 61 6 0.08 0.03 0.05 0.01 0.01 0.02 0.05 -0.02 -0.04 62 6 0.07 -0.04 0.00 0.00 0.03 0.00 0.03 -0.02 0.00 63 6 -0.01 0.00 -0.02 0.03 0.00 0.00 0.01 0.03 0.02 64 6 0.01 -0.07 -0.04 0.03 0.03 0.02 0.02 -0.03 -0.02 65 6 -0.06 -0.01 0.01 -0.02 0.00 -0.01 0.05 0.01 0.05 66 6 -0.08 0.03 0.05 0.01 -0.01 -0.02 0.05 0.02 0.04 67 6 0.03 0.01 -0.04 -0.02 0.01 -0.02 0.01 0.01 -0.04 68 6 -0.05 0.00 -0.06 -0.02 0.00 0.01 -0.04 -0.01 0.03 69 6 -0.02 -0.04 0.02 -0.01 -0.01 0.00 -0.03 0.05 -0.01 70 6 -0.04 0.03 -0.03 -0.01 0.00 0.00 0.06 0.05 -0.05 71 6 0.00 0.05 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 72 6 -0.04 -0.01 -0.01 0.02 0.01 0.00 0.01 -0.08 0.03 73 6 -0.06 0.02 0.03 -0.01 -0.01 -0.02 0.02 -0.04 -0.05 74 6 0.00 0.06 0.03 -0.06 0.00 0.00 -0.04 0.00 0.00 75 6 -0.06 0.01 -0.01 0.02 0.00 0.01 0.04 0.03 0.08 76 6 -0.08 -0.02 -0.02 0.04 0.00 0.02 -0.03 0.03 0.04 77 6 0.03 -0.02 0.04 -0.02 0.00 0.00 -0.05 0.02 -0.05 78 6 -0.01 0.00 0.05 0.03 -0.01 -0.01 -0.03 -0.01 0.02 79 6 -0.05 0.01 -0.01 0.01 0.02 -0.01 0.07 0.00 0.00 80 6 0.01 -0.02 0.01 0.01 0.01 -0.01 0.03 0.02 -0.01 81 6 -0.07 0.00 0.00 -0.02 0.02 0.00 0.03 0.01 0.00 82 6 0.02 -0.04 0.02 -0.01 0.01 0.00 -0.03 -0.05 0.01 83 6 0.00 -0.03 0.04 0.00 0.00 0.00 -0.11 0.00 0.00 84 6 0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.07 0.04 0.01 85 6 0.04 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.08 -0.03 86 6 0.04 -0.04 -0.03 0.01 0.02 0.02 -0.01 -0.02 -0.01 87 6 -0.04 0.02 0.00 0.02 -0.02 -0.01 0.05 -0.04 -0.01 88 6 0.06 0.01 0.03 -0.03 0.00 -0.02 0.02 -0.02 -0.04 89 6 0.04 0.00 -0.01 -0.03 0.00 0.01 0.05 -0.02 -0.03 90 6 0.02 0.00 0.00 -0.03 0.00 0.01 -0.03 0.01 -0.04 91 6 0.01 0.01 0.00 0.01 0.01 -0.01 0.05 0.04 -0.02 92 6 0.04 0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 0.05 93 6 -0.06 0.01 0.01 -0.02 0.02 0.00 -0.06 -0.04 0.00 94 6 0.02 -0.04 0.01 -0.03 0.02 0.00 0.01 0.01 0.01 95 6 0.04 -0.02 -0.01 0.02 0.02 0.01 -0.06 0.00 0.00 96 6 0.04 0.02 -0.03 0.01 0.00 -0.02 -0.07 0.00 -0.01 97 6 0.05 0.00 -0.06 -0.02 0.00 -0.01 -0.04 0.01 -0.03 98 6 -0.06 0.00 0.02 0.03 0.00 0.00 0.00 0.04 -0.04 99 6 0.01 0.02 -0.06 -0.01 -0.01 0.03 -0.01 -0.02 0.07 100 6 -0.05 0.04 -0.03 0.01 -0.02 0.02 0.05 -0.04 0.04 101 6 -0.07 -0.04 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 102 6 -0.01 -0.07 -0.04 0.03 -0.03 -0.02 0.02 0.03 0.02 103 6 0.02 0.01 0.04 0.01 0.00 0.00 0.04 0.02 0.07 104 6 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.04 -0.02 0.10 105 6 -0.08 -0.03 0.01 0.02 -0.03 0.02 -0.01 -0.01 0.01 106 6 -0.07 0.03 -0.01 0.00 -0.03 0.01 -0.05 -0.04 0.01 107 6 0.00 0.02 0.01 0.01 -0.02 -0.02 -0.05 0.07 0.05 108 6 0.03 0.01 0.02 -0.01 -0.01 -0.03 0.01 0.03 0.05 109 6 0.00 0.00 -0.01 -0.03 0.00 0.01 -0.02 0.02 0.03 110 1 -0.02 -0.05 -0.02 -0.05 -0.01 -0.03 0.07 0.17 0.13 111 6 -0.08 -0.03 0.04 0.01 -0.01 0.00 -0.03 -0.03 0.02 112 1 -0.02 -0.18 0.03 0.05 -0.09 0.01 0.03 -0.16 0.02 113 6 0.05 0.02 0.01 -0.02 -0.01 -0.01 -0.04 -0.02 0.00 114 1 0.07 0.01 0.00 0.01 -0.02 -0.07 -0.08 0.03 0.05 115 6 0.01 -0.02 0.01 -0.02 -0.01 0.01 0.05 0.02 0.01 116 1 0.12 -0.08 0.22 0.01 -0.01 0.07 0.13 -0.07 0.12 117 6 -0.08 0.01 -0.03 -0.03 0.00 -0.01 0.01 -0.01 0.02 118 1 -0.05 0.05 -0.06 -0.05 0.00 0.03 -0.06 -0.14 0.10 119 6 -0.07 -0.02 -0.02 0.01 -0.01 0.00 0.06 0.03 0.02 120 1 -0.07 -0.04 0.00 0.06 -0.10 0.00 0.03 0.12 -0.03 121 6 0.02 0.01 0.00 -0.01 0.00 -0.01 0.06 -0.03 0.01 122 1 0.12 0.19 0.09 -0.05 -0.06 -0.03 0.07 -0.02 -0.04 123 6 0.05 -0.01 0.03 0.02 -0.01 0.01 -0.01 0.01 0.01 124 1 0.03 0.02 0.07 0.03 0.01 0.01 -0.08 0.05 0.12 125 6 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.01 0.02 126 1 -0.03 0.02 -0.11 0.02 0.01 -0.02 0.11 -0.01 0.18 127 6 -0.06 0.05 0.00 -0.01 0.00 0.01 -0.06 0.03 0.00 128 1 0.03 0.19 -0.13 -0.04 -0.05 0.03 -0.06 0.03 -0.03 129 6 -0.01 -0.01 -0.02 0.02 0.01 0.01 0.02 0.01 -0.02 130 1 0.03 0.02 -0.11 0.02 -0.01 0.02 0.11 0.01 -0.18 131 6 0.07 -0.02 -0.02 0.01 0.01 0.00 0.06 -0.03 -0.02 132 1 0.07 -0.04 0.00 0.05 0.10 0.00 0.03 -0.12 0.03 133 6 0.06 0.05 0.00 -0.01 0.00 -0.01 -0.06 -0.03 0.00 134 1 -0.03 0.19 -0.13 -0.04 0.05 -0.03 -0.06 -0.03 0.03 135 6 0.08 0.01 -0.03 -0.03 0.00 0.01 0.01 0.01 -0.02 136 1 0.05 0.05 -0.06 -0.05 0.00 -0.03 -0.06 0.14 -0.10 137 6 0.08 -0.03 0.04 0.01 0.01 0.00 -0.03 0.03 -0.02 138 1 0.02 -0.18 0.03 0.05 0.09 -0.01 0.03 0.16 -0.02 139 6 -0.01 -0.02 0.01 -0.02 0.01 -0.01 0.05 -0.02 -0.01 140 1 -0.12 -0.08 0.22 0.01 0.01 -0.07 0.13 0.07 -0.12 141 6 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.02 -0.02 -0.03 142 1 0.02 -0.05 -0.02 -0.05 0.01 0.03 0.07 -0.17 -0.13 143 6 -0.05 0.02 0.01 -0.02 0.01 0.01 -0.04 0.02 0.00 144 1 -0.07 0.01 0.00 0.01 0.02 0.07 -0.08 -0.03 -0.05 145 6 -0.05 -0.01 0.03 0.02 0.01 -0.01 -0.01 -0.01 -0.01 146 1 -0.03 0.02 0.07 0.03 -0.01 -0.01 -0.08 -0.05 -0.12 147 6 -0.02 0.01 0.00 -0.01 0.00 0.01 0.06 0.03 -0.01 148 1 -0.12 0.19 0.09 -0.05 0.06 0.03 0.07 0.02 0.04 149 6 0.00 -0.04 -0.08 -0.03 0.00 0.00 -0.08 0.00 0.00 150 6 0.00 -0.01 0.07 -0.08 0.00 0.00 0.12 0.00 0.00 151 1 0.00 0.00 -0.03 0.43 0.00 0.00 -0.16 0.00 0.00 152 1 0.00 -0.09 0.06 -0.78 0.00 0.00 -0.06 0.00 0.00 265 266 267 A A A Frequencies -- 1141.2352 1142.5367 1144.2854 Red. masses -- 10.5946 7.6339 5.8942 Frc consts -- 8.1299 5.8714 4.5472 IR Inten -- 1.5925 7.5676 2.0148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.08 0.01 0.00 0.01 0.05 -0.01 0.01 2 6 0.04 0.04 -0.05 -0.04 -0.03 0.01 0.04 0.05 -0.04 3 6 0.00 -0.04 0.03 0.00 -0.02 0.02 0.03 -0.01 0.00 4 6 -0.02 0.01 0.03 -0.02 0.02 0.02 -0.03 -0.06 -0.01 5 6 -0.10 0.09 -0.01 -0.03 0.03 -0.02 0.02 0.02 0.00 6 6 0.06 -0.05 -0.07 -0.02 -0.07 -0.07 0.01 0.06 0.04 7 6 0.05 -0.12 -0.03 -0.01 -0.04 0.00 0.01 -0.01 -0.02 8 6 -0.03 0.02 0.09 0.04 0.04 0.12 0.02 -0.02 -0.06 9 6 0.05 0.07 0.08 0.01 0.02 -0.01 0.05 0.02 0.05 10 6 0.04 0.00 0.00 0.00 0.01 -0.07 -0.08 0.00 0.00 11 6 0.02 -0.02 0.01 0.01 -0.03 0.07 -0.03 0.01 -0.02 12 6 0.03 0.02 0.02 0.00 0.03 0.03 0.02 -0.05 -0.03 13 6 0.08 -0.03 -0.10 -0.01 -0.01 -0.03 -0.01 0.02 0.02 14 6 0.04 -0.02 -0.02 -0.03 0.00 0.01 0.03 -0.01 -0.04 15 6 -0.04 -0.03 0.09 0.01 0.00 0.03 -0.01 -0.03 0.02 16 6 0.00 0.02 -0.01 0.02 0.01 -0.02 0.07 -0.01 0.05 17 6 0.02 0.06 -0.06 0.04 0.01 -0.03 -0.05 0.07 -0.02 18 6 0.04 -0.04 0.02 -0.01 -0.04 0.04 -0.05 0.04 -0.06 19 6 0.02 -0.03 0.01 0.03 0.07 0.03 0.03 -0.08 0.00 20 6 0.06 0.14 -0.02 0.00 0.10 -0.02 -0.02 -0.05 0.03 21 6 -0.07 0.00 0.00 0.00 -0.09 -0.09 -0.05 0.00 0.00 22 6 -0.04 -0.07 -0.04 0.00 -0.09 -0.02 -0.01 -0.01 -0.02 23 6 -0.03 -0.02 -0.09 -0.04 0.04 0.12 0.02 0.02 0.06 24 6 -0.03 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 25 6 0.02 -0.04 0.12 0.00 0.00 -0.07 0.07 -0.02 0.01 26 6 0.02 0.02 -0.01 -0.01 -0.03 0.07 -0.03 -0.01 0.02 27 6 0.01 -0.03 0.03 -0.02 -0.01 0.02 -0.03 -0.05 0.03 28 6 0.01 -0.01 -0.02 0.05 -0.04 -0.01 -0.04 0.09 0.00 29 6 0.02 -0.08 0.01 0.01 -0.05 0.01 0.00 -0.03 0.00 30 6 -0.02 0.06 0.08 0.00 0.03 0.04 0.01 -0.04 -0.02 31 6 0.08 0.09 0.04 0.03 0.04 0.01 0.02 0.03 0.03 32 6 -0.06 -0.03 -0.14 0.03 -0.04 -0.09 -0.03 0.03 0.01 33 6 -0.01 -0.07 -0.05 -0.01 -0.02 0.00 -0.05 -0.03 -0.05 34 6 0.02 -0.04 0.10 -0.05 -0.06 0.10 0.03 0.00 -0.01 35 6 -0.02 0.03 0.01 -0.01 0.03 -0.07 -0.05 -0.01 0.10 36 6 -0.08 0.00 0.00 0.00 0.01 -0.04 0.03 0.00 0.00 37 6 -0.04 -0.07 0.05 0.07 -0.10 0.09 0.03 0.03 -0.03 38 6 0.02 0.03 -0.01 -0.03 0.07 0.03 0.02 0.08 0.00 39 6 0.02 0.00 0.00 0.00 0.14 -0.04 0.02 0.00 0.00 40 6 0.06 0.05 0.07 0.02 -0.07 -0.07 0.01 -0.06 -0.04 41 6 -0.04 0.07 0.04 0.00 -0.09 -0.02 -0.01 0.01 0.02 42 6 0.03 -0.01 -0.11 0.01 0.02 0.08 -0.01 0.02 -0.01 43 6 0.05 -0.07 -0.08 -0.01 0.02 -0.01 0.05 -0.02 -0.05 44 6 -0.03 0.02 0.06 0.02 0.00 0.02 -0.02 -0.01 -0.01 45 6 -0.06 0.02 -0.10 -0.02 0.00 -0.03 -0.03 0.03 -0.04 46 6 -0.01 -0.02 0.06 0.00 0.00 0.01 -0.02 0.01 -0.04 47 6 0.03 -0.03 0.04 0.00 0.02 0.01 0.01 -0.06 0.02 48 6 0.06 0.08 -0.06 0.01 0.03 -0.03 -0.06 -0.03 0.04 49 6 -0.05 -0.01 -0.03 -0.03 -0.06 -0.02 0.04 0.07 0.00 50 6 -0.05 -0.11 0.03 0.01 -0.05 0.02 0.00 0.04 -0.03 51 6 0.02 0.02 0.02 -0.04 0.11 0.09 -0.02 -0.05 -0.03 52 6 -0.06 0.12 0.04 -0.01 0.04 0.00 0.00 0.02 0.02 53 6 0.01 -0.01 0.00 0.04 0.00 0.05 0.06 -0.01 -0.05 54 6 0.02 0.04 -0.09 0.05 -0.06 0.10 0.03 0.00 0.02 55 6 0.02 -0.06 0.06 -0.04 0.01 -0.03 -0.05 -0.07 0.02 56 6 -0.04 0.07 -0.05 -0.07 -0.10 0.09 0.03 -0.03 0.03 57 6 -0.02 -0.01 -0.03 0.03 0.02 0.02 -0.03 0.06 0.01 58 6 0.06 -0.14 0.02 0.00 0.10 -0.02 -0.02 0.05 -0.03 59 6 -0.03 0.05 0.05 -0.01 -0.04 -0.04 0.02 -0.05 -0.02 60 6 0.05 0.12 0.03 0.01 -0.04 0.00 0.01 0.01 0.02 61 6 -0.05 -0.02 -0.01 0.01 0.01 -0.01 -0.07 -0.04 -0.08 62 6 -0.05 0.00 0.01 0.02 0.05 0.00 0.03 -0.06 0.00 63 6 -0.03 -0.05 -0.05 0.01 -0.04 -0.04 0.02 0.05 0.02 64 6 -0.02 -0.01 0.00 0.05 0.01 0.01 0.00 -0.06 -0.04 65 6 0.03 0.01 0.11 -0.01 0.02 0.08 -0.01 -0.02 0.01 66 6 -0.05 0.02 0.01 -0.01 0.01 -0.01 -0.07 0.04 0.08 67 6 0.02 0.04 -0.13 0.00 0.00 -0.07 0.07 0.02 -0.01 68 6 -0.02 -0.03 -0.01 -0.02 -0.02 0.05 0.04 0.00 -0.09 69 6 -0.03 -0.07 0.05 0.02 0.02 0.02 -0.01 -0.02 0.02 70 6 -0.02 0.06 -0.04 0.02 0.08 -0.08 0.06 -0.04 0.06 71 6 0.08 0.00 0.00 0.00 -0.10 -0.03 -0.01 0.00 0.00 72 6 0.05 -0.08 0.01 -0.05 -0.12 0.03 0.00 -0.02 0.00 73 6 0.02 -0.02 -0.02 0.04 0.11 0.09 -0.02 0.05 0.03 74 6 0.02 0.00 0.00 0.00 0.08 0.01 -0.04 0.00 0.00 75 6 -0.06 0.03 0.14 -0.03 -0.04 -0.09 -0.03 -0.03 -0.01 76 6 0.01 0.01 0.00 -0.04 0.00 0.05 0.06 0.01 0.05 77 6 -0.04 0.03 -0.09 -0.01 0.00 0.03 -0.01 0.03 -0.02 78 6 -0.02 -0.03 -0.01 0.01 0.03 -0.07 -0.05 0.01 -0.10 79 6 0.04 -0.04 0.05 0.04 -0.03 0.01 0.04 -0.05 0.04 80 6 0.04 0.04 -0.02 0.01 -0.04 0.04 -0.05 -0.04 0.06 81 6 -0.10 -0.09 0.01 0.03 0.03 -0.02 0.02 -0.02 0.00 82 6 -0.03 0.07 -0.05 -0.02 0.02 0.02 -0.01 0.02 -0.02 83 6 -0.04 0.00 0.00 0.00 0.08 -0.08 -0.04 0.00 0.00 84 6 -0.05 0.01 0.03 0.03 -0.06 -0.02 0.04 -0.07 0.00 85 6 0.05 0.07 0.00 0.05 -0.12 0.03 0.00 0.02 0.00 86 6 -0.02 -0.06 -0.08 0.00 0.03 0.04 0.01 0.04 0.02 87 6 -0.06 -0.11 -0.04 0.01 0.04 0.00 0.00 -0.02 -0.02 88 6 0.08 0.03 0.10 0.01 -0.01 -0.03 -0.01 -0.02 -0.02 89 6 -0.01 0.07 0.05 0.01 -0.02 0.00 -0.05 0.03 0.05 90 6 0.00 -0.02 0.01 -0.02 0.01 -0.02 0.07 0.01 -0.05 91 6 0.03 0.03 -0.04 0.00 0.02 0.01 0.01 0.06 -0.02 92 6 -0.02 -0.06 0.04 -0.02 0.08 -0.08 0.06 0.04 -0.06 93 6 0.01 0.01 0.02 -0.05 -0.04 -0.01 -0.04 -0.09 0.00 94 6 -0.05 0.11 -0.03 -0.01 -0.05 0.02 0.00 -0.04 0.03 95 6 0.08 -0.09 -0.04 -0.03 0.04 0.01 0.02 -0.03 -0.03 96 6 -0.06 -0.02 0.10 0.02 0.00 -0.03 -0.03 -0.03 0.04 97 6 -0.02 0.03 0.01 0.02 -0.02 0.05 0.04 0.00 0.09 98 6 0.06 -0.08 0.06 -0.01 0.03 -0.03 -0.06 0.03 -0.04 99 6 0.01 0.02 -0.08 -0.01 0.00 0.01 0.05 0.01 -0.01 100 6 0.00 0.04 -0.03 0.00 -0.02 0.02 0.03 0.01 0.00 101 6 -0.05 0.00 -0.01 -0.02 0.05 0.00 0.03 0.06 0.00 102 6 -0.02 0.01 0.00 -0.05 0.01 0.01 0.00 0.06 0.04 103 6 -0.03 -0.02 -0.06 -0.02 0.00 0.02 -0.02 0.01 0.01 104 6 -0.01 0.02 -0.06 0.00 0.00 0.01 -0.02 -0.01 0.04 105 6 0.01 0.03 -0.03 0.02 -0.01 0.02 -0.03 0.05 -0.03 106 6 0.02 0.08 -0.01 -0.01 -0.05 0.01 0.00 0.02 0.00 107 6 0.03 -0.02 -0.02 0.00 0.03 0.03 0.02 0.05 0.03 108 6 0.04 0.02 0.02 0.03 0.00 0.01 0.03 0.01 0.04 109 6 0.03 0.00 -0.02 -0.03 0.01 0.02 -0.01 0.01 0.00 110 1 0.00 -0.08 -0.04 0.00 0.07 0.06 0.01 0.00 0.03 111 6 0.07 0.02 -0.02 0.00 0.00 0.00 -0.02 0.00 0.02 112 1 0.07 0.04 -0.02 0.03 -0.05 0.01 -0.03 -0.02 -0.02 113 6 0.03 0.01 0.00 -0.01 -0.02 -0.02 0.05 0.01 0.01 114 1 0.07 -0.04 -0.03 0.11 -0.14 -0.22 0.04 0.02 0.03 115 6 0.04 0.00 -0.01 0.02 0.01 -0.01 0.03 0.02 0.00 116 1 0.01 0.04 -0.04 -0.05 0.07 -0.13 0.02 -0.02 -0.05 117 6 -0.04 0.01 -0.01 0.00 0.00 0.01 0.04 0.01 0.01 118 1 -0.03 0.02 -0.04 -0.01 -0.03 0.03 0.06 -0.01 -0.03 119 6 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 120 1 -0.04 0.04 0.04 -0.06 0.06 0.01 0.04 -0.04 0.00 121 6 -0.05 0.01 -0.01 -0.01 0.01 0.00 -0.03 0.02 0.01 122 1 -0.07 -0.02 0.02 -0.02 -0.01 0.01 0.03 0.11 0.03 123 6 -0.06 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 124 1 -0.07 -0.02 0.00 0.03 -0.01 -0.02 0.03 -0.05 -0.09 125 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.06 0.01 0.02 126 1 -0.02 -0.04 -0.01 -0.08 0.01 -0.13 -0.05 -0.01 0.06 127 6 -0.02 -0.01 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 128 1 -0.06 -0.08 0.07 0.07 0.07 -0.04 0.01 0.10 -0.08 129 6 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.06 -0.01 -0.02 130 1 -0.02 0.04 0.01 0.08 0.01 -0.13 -0.05 0.01 -0.06 131 6 -0.01 0.00 0.01 0.03 0.00 -0.01 0.02 0.00 0.00 132 1 -0.04 -0.04 -0.04 0.06 0.06 0.01 0.04 0.04 0.00 133 6 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.04 -0.02 0.00 134 1 -0.06 0.08 -0.07 -0.07 0.07 -0.04 0.01 -0.10 0.08 135 6 -0.04 -0.01 0.01 0.00 0.00 0.01 0.04 -0.01 -0.01 136 1 -0.03 -0.02 0.04 0.01 -0.03 0.03 0.06 0.00 0.03 137 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.02 0.00 -0.02 138 1 0.07 -0.04 0.02 -0.03 -0.05 0.01 -0.03 0.02 0.02 139 6 0.04 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.02 0.00 140 1 0.01 -0.04 0.04 0.05 0.07 -0.13 0.02 0.02 0.04 141 6 0.03 0.00 0.02 0.03 0.01 0.02 -0.01 -0.01 0.00 142 1 0.00 0.08 0.04 0.00 0.07 0.06 0.01 0.00 -0.03 143 6 0.03 -0.01 0.00 0.01 -0.02 -0.02 0.05 -0.01 -0.01 144 1 0.07 0.04 0.02 -0.11 -0.14 -0.21 0.04 -0.02 -0.03 145 6 -0.06 -0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.02 146 1 -0.07 0.02 0.00 -0.03 -0.01 -0.02 0.03 0.05 0.09 147 6 -0.05 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.02 -0.01 148 1 -0.07 0.02 -0.02 0.02 -0.01 0.01 0.03 -0.11 -0.03 149 6 0.01 0.00 0.00 0.00 -0.06 -0.14 0.05 0.00 0.00 150 6 0.09 0.00 0.00 0.00 0.07 -0.05 -0.04 0.00 0.00 151 1 0.02 0.00 0.00 0.00 -0.01 -0.27 0.31 0.00 0.00 152 1 -0.07 0.00 0.00 0.00 0.03 -0.06 -0.58 0.00 0.00 268 269 270 A A A Frequencies -- 1146.8915 1154.4149 1160.7528 Red. masses -- 3.0020 3.0093 2.9477 Frc consts -- 2.3265 2.3629 2.3400 IR Inten -- 14.7152 0.6880 104.2605 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.02 -0.05 0.01 -0.02 0.04 2 6 -0.03 -0.02 0.01 0.03 -0.03 0.03 0.02 0.03 -0.02 3 6 0.01 -0.03 0.03 0.03 0.04 -0.04 0.02 0.03 -0.03 4 6 0.02 0.05 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.04 -0.01 -0.03 -0.05 0.00 0.05 -0.03 0.00 6 6 0.03 -0.02 0.00 -0.01 0.03 0.02 -0.02 -0.04 -0.02 7 6 -0.02 0.01 0.02 0.01 0.01 0.00 -0.03 0.03 0.01 8 6 -0.01 0.00 -0.03 0.02 -0.01 -0.03 0.00 0.01 0.02 9 6 0.03 -0.03 -0.06 0.00 0.01 0.02 0.00 0.00 0.00 10 6 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 11 6 0.01 0.00 0.07 -0.01 0.01 -0.03 0.01 0.00 -0.02 12 6 0.02 -0.01 -0.01 -0.02 -0.05 -0.03 0.02 0.03 0.03 13 6 0.02 -0.01 0.01 0.03 0.02 0.05 0.04 -0.01 -0.03 14 6 0.03 0.01 0.02 0.03 -0.02 -0.05 0.02 -0.02 -0.04 15 6 -0.02 0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 -0.02 0.00 -0.05 -0.03 -0.01 0.05 0.01 0.00 0.03 17 6 0.01 -0.03 0.02 0.00 0.02 -0.01 -0.02 -0.04 0.03 18 6 -0.02 -0.01 0.03 0.01 0.01 0.00 -0.02 0.00 0.00 19 6 -0.02 0.00 -0.01 0.01 -0.02 0.00 0.00 0.05 0.00 20 6 0.02 -0.02 0.00 0.00 0.02 0.00 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 22 6 0.02 0.04 0.02 -0.01 -0.02 -0.01 0.02 -0.03 -0.01 23 6 -0.01 0.00 0.03 0.02 0.01 0.03 0.00 -0.01 -0.02 24 6 -0.07 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 25 6 0.03 0.03 -0.04 0.00 0.01 -0.03 0.01 0.00 0.02 26 6 0.01 0.00 -0.07 -0.01 -0.01 0.03 0.01 0.00 0.02 27 6 0.00 -0.04 0.03 -0.03 -0.04 0.03 -0.01 0.03 -0.01 28 6 0.03 0.01 0.00 0.03 0.05 0.00 0.03 -0.03 0.00 29 6 0.03 -0.01 0.00 0.02 -0.05 0.01 0.02 -0.07 0.01 30 6 -0.04 0.02 0.01 -0.02 -0.01 0.00 -0.03 0.01 0.01 31 6 -0.02 -0.01 0.00 -0.04 0.04 0.02 0.02 0.04 0.02 32 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.03 33 6 -0.01 0.01 0.03 0.02 0.00 0.00 -0.01 0.00 0.00 34 6 0.03 0.01 0.00 0.01 -0.01 0.02 0.02 0.03 -0.03 35 6 0.01 0.01 -0.04 0.00 0.01 -0.03 -0.01 0.01 -0.05 36 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 37 6 0.01 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.01 0.02 38 6 -0.02 0.00 0.01 0.01 0.02 0.00 0.00 -0.05 0.00 39 6 -0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 40 6 0.03 0.02 0.00 -0.01 -0.03 -0.02 -0.02 0.04 0.02 41 6 0.02 -0.04 -0.02 -0.01 0.02 0.01 0.02 0.03 0.01 42 6 0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 43 6 0.03 0.03 0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 44 6 0.00 0.01 0.03 -0.02 0.01 0.04 0.00 -0.02 -0.06 45 6 -0.02 0.01 -0.03 0.03 0.01 -0.04 0.01 -0.01 0.03 46 6 -0.01 0.00 -0.01 0.03 -0.01 0.05 -0.02 0.00 0.04 47 6 -0.02 0.03 -0.02 -0.02 0.00 0.00 -0.01 0.02 -0.01 48 6 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-0.01 -0.02 67 6 0.03 -0.03 0.04 0.00 -0.01 0.03 0.01 0.00 -0.02 68 6 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.01 69 6 0.02 0.04 -0.02 0.02 0.03 -0.02 0.01 -0.02 0.02 70 6 0.01 0.03 -0.04 0.01 -0.03 0.02 0.00 -0.02 0.02 71 6 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 72 6 0.00 -0.03 0.01 -0.02 0.03 0.00 0.00 0.03 0.00 73 6 0.03 -0.03 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.02 74 6 0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 75 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.02 0.00 -0.03 76 6 0.02 -0.02 -0.02 -0.01 -0.02 -0.03 0.01 -0.04 -0.04 77 6 -0.02 -0.01 0.02 -0.02 0.00 0.01 -0.02 0.00 0.00 78 6 0.01 -0.01 0.04 0.00 -0.01 0.03 -0.01 -0.01 0.05 79 6 -0.03 0.02 -0.01 0.03 0.03 -0.03 0.02 -0.03 0.02 80 6 -0.02 0.01 -0.03 0.01 -0.01 0.00 -0.02 0.00 0.00 81 6 0.00 -0.04 0.01 -0.03 0.05 0.00 0.05 0.03 0.00 82 6 0.02 -0.04 0.02 0.02 -0.03 0.02 0.01 0.02 -0.02 83 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 84 6 0.00 0.08 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 85 6 0.00 0.03 -0.01 -0.02 -0.03 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-0.08 0.17 -0.09 -0.12 0.20 141 6 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.01 142 1 0.07 -0.04 -0.05 -0.11 0.12 0.11 -0.05 0.06 0.10 143 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.03 144 1 0.01 0.03 -0.01 0.10 0.09 0.15 -0.10 -0.13 -0.15 145 6 -0.03 0.00 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 146 1 0.02 0.02 0.10 -0.10 -0.03 -0.16 -0.11 0.00 -0.17 147 6 -0.01 -0.02 0.00 0.02 0.00 -0.01 -0.02 0.01 0.01 148 1 0.07 -0.16 -0.07 0.11 -0.16 -0.07 -0.04 0.05 -0.02 149 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 150 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 151 1 0.24 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 152 1 -0.71 0.00 0.00 -0.09 0.00 0.00 -0.49 0.00 0.00 271 272 273 A A A Frequencies -- 1165.9570 1169.8015 1170.9104 Red. masses -- 6.6428 3.2323 2.8263 Frc consts -- 5.3207 2.6061 2.2831 IR Inten -- 2.8184 0.8706 0.1472 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.01 -0.04 2 6 -0.07 -0.05 0.04 -0.05 0.01 -0.01 0.00 -0.03 0.03 3 6 -0.02 -0.01 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-0.03 97 6 0.03 0.00 0.03 0.01 0.01 -0.01 -0.01 0.00 0.00 98 6 -0.04 -0.01 0.00 -0.03 -0.02 0.01 0.01 0.03 -0.03 99 6 -0.02 0.00 -0.01 0.01 0.00 0.01 0.04 0.01 -0.04 100 6 0.02 -0.01 0.02 0.02 -0.01 0.01 -0.01 0.03 -0.03 101 6 0.00 0.06 0.00 -0.06 -0.04 0.00 0.00 0.03 0.00 102 6 -0.06 0.04 0.02 0.02 -0.05 -0.03 -0.02 0.03 0.01 103 6 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.05 0.02 0.05 104 6 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.01 0.06 105 6 -0.04 0.01 -0.01 -0.03 0.05 -0.04 0.01 -0.02 0.01 106 6 -0.05 0.03 0.00 0.05 0.05 -0.01 0.00 -0.03 0.00 107 6 0.02 0.01 0.00 -0.02 0.01 0.01 0.03 -0.05 -0.03 108 6 0.02 0.01 0.02 -0.01 0.01 0.02 -0.05 -0.02 -0.04 109 6 -0.05 0.01 0.03 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 110 1 -0.03 0.07 0.06 -0.01 -0.06 -0.05 -0.15 -0.22 -0.18 111 6 0.00 0.01 -0.01 -0.05 -0.02 0.02 -0.01 -0.01 0.00 112 1 -0.02 0.06 -0.01 -0.06 -0.01 0.01 0.06 -0.14 0.04 113 6 -0.01 -0.03 -0.02 0.02 0.02 0.02 0.03 0.01 0.00 114 1 0.12 -0.14 -0.26 -0.09 0.12 0.19 0.08 -0.03 -0.07 115 6 0.02 0.00 0.00 -0.02 -0.02 0.02 -0.02 -0.01 0.01 116 1 0.05 -0.01 0.07 0.10 -0.10 0.23 -0.05 0.01 -0.03 117 6 -0.03 -0.01 0.00 -0.02 0.01 -0.02 0.00 0.01 -0.02 118 1 -0.11 -0.09 0.11 0.00 0.05 -0.05 0.12 0.17 -0.19 119 6 -0.05 -0.01 -0.01 0.04 0.01 0.01 0.01 0.02 0.01 120 1 -0.05 -0.01 -0.02 0.07 -0.03 0.01 -0.10 0.22 0.02 121 6 0.04 0.01 0.00 -0.01 -0.03 -0.01 0.01 -0.02 0.00 122 1 0.12 0.14 0.08 -0.15 -0.27 -0.12 0.03 0.01 0.00 123 6 0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.03 0.01 0.00 124 1 0.09 -0.03 -0.13 -0.01 0.01 -0.03 -0.12 0.04 0.14 125 6 -0.02 0.00 0.01 0.03 0.00 0.00 0.03 0.00 0.01 126 1 -0.01 0.02 0.02 0.04 -0.01 0.02 0.16 -0.03 0.26 127 6 0.04 -0.02 0.00 0.02 0.03 -0.01 0.00 0.01 0.00 128 1 0.03 -0.05 0.03 0.17 0.27 -0.17 -0.03 -0.04 0.01 129 6 0.02 0.00 0.01 -0.03 0.00 0.00 -0.03 0.00 0.01 130 1 0.01 0.02 0.02 -0.04 -0.01 0.02 -0.16 -0.03 0.26 131 6 0.05 -0.01 -0.01 -0.04 0.01 0.01 -0.01 0.02 0.01 132 1 0.05 -0.01 -0.02 -0.07 -0.03 0.01 0.10 0.22 0.02 133 6 -0.04 -0.02 0.00 -0.02 0.03 -0.01 0.00 0.01 0.00 134 1 -0.03 -0.05 0.03 -0.17 0.27 -0.17 0.03 -0.04 0.01 135 6 0.03 -0.01 0.00 0.02 0.01 -0.02 0.00 0.01 -0.02 136 1 0.11 -0.09 0.11 0.00 0.05 -0.05 -0.12 0.17 -0.19 137 6 0.00 0.01 -0.01 0.05 -0.02 0.02 0.01 -0.01 0.00 138 1 0.02 0.06 -0.01 0.06 -0.01 0.01 -0.06 -0.14 0.04 139 6 -0.02 0.00 0.00 0.02 -0.02 0.02 0.02 -0.01 0.01 140 1 -0.05 -0.01 0.07 -0.10 -0.10 0.23 0.05 0.01 -0.03 141 6 0.05 0.01 0.03 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 142 1 0.03 0.07 0.06 0.01 -0.06 -0.05 0.15 -0.22 -0.18 143 6 0.01 -0.03 -0.02 -0.02 0.02 0.02 -0.03 0.01 0.00 144 1 -0.12 -0.14 -0.26 0.09 0.12 0.19 -0.08 -0.03 -0.07 145 6 -0.02 -0.01 -0.01 0.03 0.00 0.00 0.03 0.01 0.00 146 1 -0.09 -0.03 -0.13 0.01 0.01 -0.03 0.12 0.04 0.14 147 6 -0.04 0.01 0.00 0.01 -0.03 -0.01 -0.01 -0.02 0.00 148 1 -0.12 0.14 0.08 0.15 -0.27 -0.12 -0.03 0.01 0.00 149 6 0.00 -0.03 -0.09 0.00 0.00 0.00 0.00 -0.01 -0.02 150 6 0.00 -0.02 0.04 0.00 -0.02 0.02 0.00 0.00 0.00 151 1 0.00 -0.10 -0.10 0.00 -0.04 0.06 0.00 -0.02 0.02 152 1 0.00 -0.10 0.02 0.00 -0.02 0.03 0.00 -0.01 0.01 274 275 276 A A A Frequencies -- 1171.6673 1172.6925 1174.5126 Red. masses -- 1.5665 1.5499 2.5478 Frc consts -- 1.2671 1.2558 2.0708 IR Inten -- 0.0131 2.8087 1.0713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.04 0.01 -0.02 0.03 -0.01 0.04 2 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.03 0.02 -0.01 3 6 -0.03 -0.01 0.01 0.00 0.01 -0.01 -0.04 -0.03 0.02 4 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 6 6 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 8 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.01 9 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.04 10 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.03 0.00 -0.01 12 6 0.02 0.00 0.00 0.02 0.02 0.01 -0.03 -0.02 -0.01 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 14 6 0.02 0.00 0.00 -0.03 0.01 0.03 0.03 -0.01 -0.03 15 6 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 17 6 0.02 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 18 6 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 19 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 21 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 22 6 0.01 0.01 0.01 0.00 -0.01 0.00 -0.04 -0.02 -0.01 23 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.01 24 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.03 0.02 -0.04 26 6 0.00 0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 27 6 -0.03 -0.01 0.01 -0.02 -0.02 0.02 0.03 0.01 -0.01 28 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 30 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 31 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 32 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 33 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 34 6 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.02 35 6 0.00 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 0.03 36 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 37 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 38 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.04 -0.01 40 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 0.00 41 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.04 -0.02 -0.01 42 6 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 43 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 44 6 0.04 -0.01 -0.02 -0.01 0.00 0.00 -0.03 0.00 -0.01 45 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.05 0.00 0.00 46 6 -0.02 0.01 -0.02 -0.03 0.00 -0.01 -0.03 0.00 0.00 47 6 0.02 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 48 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.05 0.00 0.00 49 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 0.01 51 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.01 52 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 0.01 0.00 53 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.03 54 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.02 55 6 0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 57 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 58 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 60 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 61 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.01 62 6 -0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.01 64 6 0.03 0.02 0.01 0.01 0.00 0.00 0.02 0.00 0.00 65 6 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.02 66 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.01 67 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.03 0.02 -0.04 68 6 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 69 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.03 0.01 70 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 71 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.06 0.00 72 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 73 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 74 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.02 75 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.02 76 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.03 77 6 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 78 6 0.00 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.03 79 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.03 0.02 -0.01 80 6 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 81 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 82 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.05 -0.03 0.01 83 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 84 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 86 6 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 87 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.00 88 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 89 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.00 90 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 91 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 92 6 0.02 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 93 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 0.01 95 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 96 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.05 0.00 0.00 97 6 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 98 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 99 6 0.01 0.00 -0.02 -0.04 -0.01 0.02 -0.03 -0.01 0.04 100 6 -0.03 0.01 -0.01 0.00 -0.01 0.01 0.04 -0.03 0.02 101 6 -0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 102 6 0.03 -0.02 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 103 6 0.04 0.01 0.02 -0.01 0.00 0.00 0.03 0.00 -0.01 104 6 -0.02 -0.01 0.02 -0.03 0.00 0.01 0.03 0.00 0.00 105 6 -0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.01 -0.01 106 6 0.00 0.01 0.00 0.03 0.01 0.00 0.01 0.01 0.00 107 6 0.02 0.00 0.00 0.02 -0.02 -0.01 0.03 -0.02 -0.01 108 6 0.02 0.00 0.00 -0.03 -0.01 -0.03 -0.03 -0.01 -0.03 109 6 -0.02 0.02 0.03 -0.01 0.01 0.01 -0.03 0.00 0.00 110 1 0.12 0.23 0.20 0.01 0.02 0.02 -0.04 -0.03 0.00 111 6 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.00 0.03 -0.02 112 1 -0.10 0.25 -0.06 0.05 -0.13 0.03 -0.14 0.29 -0.06 113 6 -0.02 -0.03 -0.02 0.00 0.00 -0.01 0.03 0.00 0.00 114 1 0.11 -0.15 -0.25 0.05 -0.05 -0.07 0.07 -0.03 -0.07 115 6 0.01 0.02 -0.02 0.02 0.02 -0.01 0.03 0.00 0.01 116 1 -0.09 0.09 -0.19 -0.05 0.05 -0.14 0.11 -0.05 0.15 117 6 0.02 -0.01 0.03 0.01 -0.01 0.02 -0.03 0.00 -0.01 118 1 -0.07 -0.13 0.15 -0.07 -0.12 0.13 -0.06 -0.04 0.02 119 6 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.01 0.03 0.01 120 1 0.04 -0.08 -0.01 0.12 -0.29 -0.02 -0.10 0.24 0.01 121 6 -0.01 0.01 0.00 -0.01 0.04 0.00 0.02 -0.03 0.00 122 1 0.00 0.03 0.02 0.12 0.27 0.10 -0.06 -0.18 -0.06 123 6 -0.01 0.00 -0.02 0.02 -0.01 0.03 -0.03 0.01 -0.04 124 1 0.03 -0.03 -0.11 -0.10 0.06 0.25 0.09 -0.07 -0.26 125 6 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.03 0.01 0.04 126 1 0.06 -0.01 0.14 -0.09 0.03 -0.25 0.07 -0.02 0.23 127 6 0.02 -0.03 0.01 0.00 0.01 0.00 0.03 -0.03 0.00 128 1 -0.08 -0.20 0.12 0.06 0.12 -0.06 -0.02 -0.12 0.06 129 6 0.00 0.00 -0.01 0.02 0.01 0.03 0.03 0.01 0.04 130 1 0.06 0.01 -0.14 -0.09 -0.03 0.25 -0.07 -0.02 0.23 131 6 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.03 0.01 132 1 0.04 0.08 0.01 0.12 0.29 0.02 0.10 0.24 0.01 133 6 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 134 1 -0.08 0.20 -0.12 0.06 -0.12 0.06 0.02 -0.12 0.06 135 6 0.02 0.01 -0.03 0.01 0.01 -0.02 0.03 0.00 -0.01 136 1 -0.07 0.13 -0.15 -0.07 0.12 -0.13 0.06 -0.04 0.02 137 6 0.01 -0.03 0.02 -0.01 0.02 -0.01 0.00 0.03 -0.02 138 1 -0.10 -0.25 0.06 0.05 0.13 -0.03 0.14 0.29 -0.06 139 6 0.01 -0.02 0.02 0.02 -0.02 0.01 -0.03 0.00 0.01 140 1 -0.09 -0.09 0.19 -0.05 -0.05 0.14 -0.11 -0.05 0.15 141 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.03 0.00 0.00 142 1 0.12 -0.23 -0.20 0.01 -0.02 -0.02 0.04 -0.03 0.00 143 6 -0.02 0.03 0.02 0.00 0.00 0.01 -0.03 0.00 0.00 144 1 0.11 0.15 0.25 0.05 0.05 0.07 -0.07 -0.03 -0.07 145 6 -0.01 0.00 0.02 0.02 0.01 -0.03 0.03 0.01 -0.04 146 1 0.03 0.03 0.11 -0.10 -0.06 -0.25 -0.09 -0.07 -0.27 147 6 -0.01 -0.01 0.00 -0.01 -0.04 0.00 -0.02 -0.03 0.00 148 1 0.00 -0.03 -0.02 0.12 -0.27 -0.10 0.06 -0.18 -0.06 149 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.03 150 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 -0.02 151 1 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.03 0.01 152 1 -0.01 0.00 0.00 0.17 0.00 0.00 0.00 0.04 -0.02 277 278 279 A A A Frequencies -- 1188.4362 1191.3145 1196.9902 Red. masses -- 2.4791 2.1355 1.7463 Frc consts -- 2.0630 1.7857 1.4742 IR Inten -- 5.2212 2.5227 0.1403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.03 0.00 0.02 -0.02 0.01 -0.01 2 6 0.01 -0.01 0.00 -0.02 0.02 -0.02 0.03 -0.01 0.00 3 6 0.05 0.02 -0.02 0.00 -0.02 0.02 -0.01 0.00 0.00 4 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.03 0.03 0.00 5 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.03 0.00 0.00 6 6 0.00 0.00 0.01 0.00 -0.02 -0.02 0.03 0.00 0.01 7 6 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 8 6 0.01 0.00 0.00 -0.04 0.00 -0.01 0.02 0.01 0.01 9 6 0.00 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.01 10 6 0.00 -0.02 0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 11 6 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.03 0.00 0.02 12 6 -0.04 -0.03 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 13 6 0.00 0.02 0.04 0.01 0.00 0.00 0.01 -0.01 -0.01 14 6 0.01 -0.01 -0.04 0.03 0.00 -0.01 0.02 0.00 0.00 15 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 -0.01 0.04 0.00 0.00 -0.02 -0.04 0.00 -0.02 17 6 -0.01 0.03 -0.01 0.01 -0.01 0.01 -0.02 -0.02 0.01 18 6 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.02 0.02 19 6 0.05 0.01 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 20 6 0.00 -0.03 0.01 0.01 -0.02 0.00 -0.02 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.01 22 6 0.02 0.01 0.00 -0.03 0.01 0.01 0.03 0.00 0.00 23 6 -0.01 0.00 0.00 0.04 0.00 -0.01 -0.02 0.01 0.01 24 6 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 0.01 0.00 25 6 0.00 0.02 -0.03 -0.01 0.01 0.00 0.02 0.00 -0.01 26 6 0.02 0.00 0.01 0.03 0.00 0.02 0.03 0.00 0.02 27 6 -0.03 0.01 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 28 6 0.01 0.02 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 29 6 -0.03 0.00 0.00 0.03 -0.03 0.00 0.00 0.01 0.00 30 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.01 0.01 0.01 31 6 -0.01 0.02 0.01 -0.03 0.02 0.01 -0.01 0.00 0.00 32 6 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 33 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 34 6 0.02 0.01 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 36 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 37 6 0.03 0.00 0.00 0.02 0.01 0.00 -0.05 0.00 0.00 38 6 -0.05 0.01 0.00 0.00 0.01 0.00 0.04 0.00 0.00 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 40 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.00 0.01 41 6 -0.02 0.01 0.00 0.03 0.01 0.01 -0.03 0.00 0.00 42 6 0.01 0.00 -0.01 -0.03 0.00 0.02 0.02 0.00 -0.01 43 6 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 44 6 0.02 -0.02 -0.04 -0.03 0.00 0.00 0.01 0.00 0.01 45 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.03 0.00 0.00 46 6 -0.03 0.01 -0.04 -0.03 0.00 0.01 0.00 0.00 0.01 47 6 0.04 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 48 6 0.01 -0.02 0.02 0.01 0.02 -0.02 0.03 0.00 0.00 49 6 0.00 0.02 0.01 0.00 -0.04 -0.01 0.01 -0.02 0.00 50 6 0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 51 6 -0.03 0.01 0.00 0.04 0.01 0.01 0.01 0.00 0.00 52 6 0.01 -0.03 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 53 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 54 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.01 55 6 0.01 0.03 -0.01 -0.01 -0.01 0.01 0.02 -0.02 0.01 56 6 -0.03 0.00 0.00 -0.02 0.01 0.00 0.05 0.00 0.00 57 6 0.04 -0.02 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 58 6 0.00 -0.03 0.01 -0.01 -0.02 0.00 0.02 0.02 -0.01 59 6 0.01 0.03 0.02 0.00 0.01 0.01 0.05 -0.01 0.00 60 6 0.03 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 61 6 0.00 0.01 0.03 -0.01 0.01 0.02 0.03 0.00 0.00 62 6 0.03 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 63 6 -0.01 0.03 0.02 0.00 0.01 0.01 -0.05 -0.01 0.00 64 6 0.02 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.01 0.00 65 6 -0.01 0.00 -0.01 0.03 0.00 0.02 -0.02 0.00 -0.01 66 6 0.00 0.01 0.03 0.01 0.01 0.02 -0.03 0.00 0.00 67 6 0.00 0.02 -0.03 0.01 0.01 0.00 -0.02 0.00 -0.01 68 6 0.02 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 69 6 -0.04 0.00 0.00 -0.03 0.01 -0.01 -0.02 0.01 0.00 70 6 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 71 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 72 6 -0.05 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 73 6 0.03 0.01 0.00 -0.04 0.01 0.01 -0.01 0.00 0.00 74 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 75 6 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 76 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 77 6 0.02 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.01 78 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 79 6 -0.01 -0.01 0.00 0.02 0.02 -0.02 -0.03 -0.01 0.00 80 6 0.03 0.01 -0.01 0.02 0.00 0.00 -0.03 -0.02 0.02 81 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.03 0.00 0.00 82 6 0.04 0.00 0.00 0.03 0.01 -0.01 0.02 0.01 0.00 83 6 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 0.01 -0.02 84 6 0.00 0.02 0.01 0.00 -0.04 -0.01 -0.01 -0.02 0.00 85 6 0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 86 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 0.01 0.01 0.01 87 6 -0.01 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 88 6 0.00 0.02 0.04 -0.01 0.00 0.00 -0.01 -0.01 -0.01 89 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 90 6 0.01 -0.01 0.04 0.00 0.00 -0.02 0.04 0.00 -0.02 91 6 -0.04 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 92 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 93 6 -0.01 0.02 0.00 0.00 0.03 0.00 0.02 0.00 0.00 94 6 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 95 6 0.01 0.02 0.01 0.03 0.02 0.01 0.01 0.00 0.00 96 6 0.00 -0.01 0.03 0.00 0.01 -0.03 -0.03 0.00 0.00 97 6 -0.02 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.01 98 6 -0.01 -0.02 0.02 -0.01 0.02 -0.02 -0.03 0.00 0.00 99 6 -0.01 0.01 -0.03 -0.03 0.00 0.02 0.02 0.01 -0.01 100 6 -0.05 0.02 -0.02 0.00 -0.02 0.02 0.01 0.00 0.00 101 6 -0.03 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 102 6 -0.02 -0.02 -0.01 0.03 -0.03 -0.02 0.00 -0.01 0.00 103 6 -0.02 -0.02 -0.04 0.03 0.00 0.00 -0.01 0.00 0.01 104 6 0.03 0.01 -0.04 0.03 0.00 0.01 0.00 0.00 0.01 105 6 0.03 0.01 -0.01 0.02 -0.02 0.02 0.00 0.00 0.00 106 6 0.03 0.00 0.00 -0.03 -0.03 0.00 0.00 0.01 0.00 107 6 0.04 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 108 6 -0.01 -0.01 -0.04 -0.03 0.00 -0.01 -0.02 0.00 0.00 109 6 -0.01 0.02 0.02 0.02 -0.01 -0.02 0.02 0.01 0.02 110 1 0.09 0.18 0.13 -0.06 -0.15 -0.12 0.16 0.22 0.19 111 6 -0.02 -0.03 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 112 1 0.09 -0.24 0.04 0.03 -0.06 0.02 -0.11 0.22 -0.05 113 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.02 -0.02 114 1 0.04 -0.06 -0.10 -0.08 0.10 0.20 0.13 -0.14 -0.22 115 6 0.02 0.02 -0.02 0.02 0.02 -0.03 -0.01 0.01 -0.01 116 1 -0.06 0.07 -0.18 -0.08 0.08 -0.22 -0.11 0.08 -0.18 117 6 0.02 -0.01 0.04 0.01 -0.01 0.02 -0.01 -0.01 0.01 118 1 -0.10 -0.19 0.19 -0.09 -0.14 0.16 -0.09 -0.11 0.13 119 6 0.02 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.01 0.00 120 1 -0.09 0.26 0.00 0.06 -0.17 -0.02 0.07 -0.14 -0.01 121 6 0.02 -0.03 0.00 0.00 0.03 0.00 0.00 0.01 0.00 122 1 -0.05 -0.16 -0.07 0.14 0.28 0.13 0.03 0.06 0.03 123 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.01 124 1 0.01 0.00 -0.02 0.04 -0.05 -0.14 0.00 0.00 -0.02 125 6 -0.01 0.00 0.02 -0.02 0.01 0.03 0.02 0.00 0.00 126 1 0.05 -0.02 0.13 0.04 -0.02 0.15 0.10 -0.01 0.16 127 6 -0.03 0.03 0.00 0.00 0.02 -0.01 0.00 -0.02 0.00 128 1 0.04 0.16 -0.11 0.09 0.16 -0.10 -0.10 -0.17 0.11 129 6 0.01 0.00 0.02 0.02 0.01 0.03 -0.02 0.00 0.00 130 1 -0.05 -0.02 0.13 -0.04 -0.02 0.15 -0.10 -0.01 0.16 131 6 -0.02 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.00 132 1 0.09 0.26 0.00 -0.06 -0.17 -0.02 -0.07 -0.14 -0.01 133 6 0.03 0.03 0.00 0.00 0.02 -0.01 0.00 -0.02 0.00 134 1 -0.04 0.16 -0.11 -0.09 0.16 -0.10 0.10 -0.17 0.11 135 6 -0.02 -0.01 0.04 -0.01 -0.01 0.02 0.01 -0.01 0.01 136 1 0.10 -0.19 0.19 0.09 -0.14 0.16 0.09 -0.11 0.13 137 6 0.02 -0.03 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 138 1 -0.09 -0.24 0.04 -0.03 -0.06 0.02 0.11 0.22 -0.05 139 6 -0.02 0.02 -0.02 -0.02 0.02 -0.03 0.01 0.01 -0.01 140 1 0.06 0.07 -0.18 0.08 0.08 -0.22 0.11 0.08 -0.18 141 6 0.01 0.02 0.02 -0.02 -0.01 -0.02 -0.02 0.01 0.02 142 1 -0.09 0.18 0.13 0.06 -0.15 -0.12 -0.16 0.22 0.19 143 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 -0.02 -0.02 144 1 -0.04 -0.06 -0.10 0.08 0.10 0.20 -0.13 -0.14 -0.22 145 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.01 0.00 -0.01 146 1 -0.01 0.00 -0.02 -0.04 -0.05 -0.14 0.00 0.00 -0.02 147 6 -0.02 -0.03 0.00 0.00 0.03 0.00 0.00 0.01 0.00 148 1 0.05 -0.16 -0.07 -0.14 0.28 0.13 -0.03 0.06 0.03 149 6 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 150 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 151 1 0.00 -0.01 0.03 0.00 -0.02 -0.01 0.00 0.00 0.04 152 1 0.00 -0.01 0.02 0.00 -0.04 0.02 0.00 -0.01 0.02 280 281 282 A A A Frequencies -- 1198.0244 1199.8298 1203.6151 Red. masses -- 4.6165 2.3002 3.1320 Frc consts -- 3.9039 1.9510 2.6733 IR Inten -- 1.0976 0.4604 4.6051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.00 0.01 -0.01 -0.04 0.00 -0.01 2 6 0.02 0.01 0.00 0.03 0.00 0.00 0.04 0.00 0.00 3 6 -0.06 -0.03 0.03 0.02 -0.01 0.00 0.03 0.01 -0.01 4 6 0.06 -0.01 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 5 6 0.02 0.00 0.01 -0.01 0.03 0.00 -0.07 0.01 0.00 6 6 -0.06 0.01 0.00 0.03 -0.02 -0.02 -0.01 -0.02 -0.02 7 6 0.06 0.02 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.01 8 6 -0.03 -0.01 0.01 -0.05 0.00 -0.01 -0.05 0.00 -0.01 9 6 -0.05 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.01 0.01 10 6 0.08 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 11 6 -0.03 -0.01 -0.01 0.04 0.00 0.01 0.06 0.00 0.00 12 6 -0.05 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 13 6 0.00 0.01 -0.01 -0.02 0.00 0.00 0.08 -0.01 -0.02 14 6 -0.06 0.01 0.03 0.01 0.01 0.00 0.03 -0.02 -0.02 15 6 0.05 -0.01 0.01 -0.02 0.00 0.02 0.00 -0.01 0.02 16 6 0.02 0.01 0.01 -0.05 0.00 -0.01 -0.03 0.00 0.00 17 6 -0.05 0.00 -0.01 -0.02 -0.02 0.01 -0.03 0.00 -0.01 18 6 0.06 0.00 -0.01 0.02 -0.02 0.02 0.01 -0.01 0.01 19 6 -0.03 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.00 20 6 -0.06 -0.02 -0.01 0.01 0.02 -0.01 0.04 0.02 -0.01 21 6 0.08 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 22 6 -0.03 -0.01 0.01 0.00 0.02 0.01 -0.03 0.01 0.01 23 6 -0.03 0.01 -0.01 0.05 0.00 -0.01 0.05 0.00 -0.01 24 6 0.08 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 25 6 -0.06 0.00 -0.02 -0.02 -0.01 0.02 -0.05 0.00 -0.02 26 6 -0.03 0.01 0.01 -0.04 0.00 0.01 -0.06 0.00 0.00 27 6 -0.06 -0.04 0.03 0.00 -0.01 0.01 0.05 0.03 -0.01 28 6 0.02 0.00 -0.01 0.06 0.00 0.00 -0.01 -0.03 0.00 29 6 -0.04 0.03 -0.01 0.02 -0.02 0.01 0.00 0.00 0.00 30 6 0.05 0.00 0.01 0.01 0.00 0.00 -0.02 0.04 0.03 31 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 32 6 -0.04 0.00 0.01 0.01 0.00 -0.01 -0.05 -0.01 -0.02 33 6 0.05 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 34 6 -0.01 0.02 0.00 0.05 0.02 -0.02 0.03 0.01 -0.01 35 6 -0.07 -0.01 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 36 6 0.09 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 37 6 -0.03 0.01 0.00 -0.05 0.01 -0.01 -0.04 0.00 0.00 38 6 -0.03 -0.01 -0.01 0.02 0.00 0.00 -0.03 0.01 0.00 39 6 0.08 0.00 0.00 0.00 -0.03 0.01 0.00 -0.02 0.00 40 6 -0.06 -0.01 0.00 -0.03 -0.02 -0.02 0.01 -0.02 -0.02 41 6 -0.03 0.01 -0.01 0.00 0.02 0.01 0.03 0.01 0.01 42 6 0.07 0.00 0.02 -0.02 0.01 0.02 -0.02 0.01 0.04 43 6 -0.05 0.00 0.02 0.03 0.00 -0.01 0.02 0.01 0.01 44 6 -0.07 0.01 0.04 0.03 0.00 -0.01 0.01 0.00 0.00 45 6 0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.07 0.00 -0.01 46 6 -0.06 0.00 -0.03 0.00 0.00 0.00 -0.05 0.00 -0.02 47 6 0.06 0.02 0.00 -0.02 0.03 -0.01 0.00 0.00 0.01 48 6 0.01 0.00 -0.02 -0.03 0.01 -0.01 0.07 0.02 -0.01 49 6 -0.06 -0.02 0.01 -0.03 -0.01 0.00 0.01 -0.03 -0.01 50 6 0.06 -0.02 0.01 0.01 0.01 0.00 -0.03 -0.04 0.01 51 6 -0.02 0.01 0.00 -0.01 0.02 0.02 0.05 -0.01 -0.01 52 6 -0.05 0.00 0.01 0.00 -0.01 -0.01 0.02 0.03 0.01 53 6 0.01 0.02 0.00 0.02 0.00 0.01 -0.05 0.00 -0.01 54 6 -0.01 -0.02 0.00 -0.05 0.02 -0.02 -0.03 0.01 -0.01 55 6 -0.05 0.00 0.01 0.02 -0.02 0.01 0.03 0.00 -0.01 56 6 -0.03 -0.01 0.00 0.05 0.01 -0.01 0.04 0.00 0.00 57 6 0.06 0.01 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 58 6 -0.06 0.02 0.01 -0.01 0.02 -0.01 -0.04 0.02 -0.01 59 6 0.01 0.01 -0.01 0.04 -0.02 -0.01 0.00 -0.01 -0.01 60 6 0.06 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 61 6 0.01 0.01 0.00 -0.05 0.00 -0.01 -0.03 0.00 0.00 62 6 -0.06 0.03 0.00 -0.02 0.01 0.00 -0.04 0.03 0.01 63 6 0.01 -0.01 0.01 -0.04 -0.02 -0.01 0.00 -0.01 -0.01 64 6 -0.06 -0.03 -0.02 -0.04 -0.02 0.00 -0.01 0.00 0.00 65 6 0.07 0.00 -0.02 0.02 0.01 0.02 0.02 0.01 0.04 66 6 0.01 -0.01 0.00 0.05 0.00 -0.01 0.03 0.00 0.00 67 6 -0.06 0.00 0.02 0.02 -0.01 0.02 0.05 0.00 -0.02 68 6 0.07 0.01 0.02 -0.02 0.00 0.03 -0.01 -0.01 0.02 69 6 -0.03 -0.01 -0.01 0.04 0.00 0.00 -0.04 0.00 0.00 70 6 -0.05 0.01 0.00 0.02 0.02 -0.03 -0.05 0.02 -0.02 71 6 0.07 0.00 0.00 0.00 -0.02 -0.01 0.00 0.03 0.01 72 6 -0.02 0.01 -0.01 -0.04 -0.02 0.00 0.04 0.01 0.00 73 6 -0.02 -0.01 0.00 0.01 0.02 0.02 -0.05 -0.01 -0.01 74 6 0.06 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 75 6 -0.04 0.00 -0.01 -0.01 0.00 -0.01 0.05 -0.01 -0.02 76 6 0.01 -0.02 0.00 -0.02 0.00 0.01 0.05 0.00 -0.01 77 6 0.05 0.01 -0.01 0.02 0.00 0.02 0.00 -0.01 0.02 78 6 -0.07 0.01 0.00 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0.00 0.00 116 1 -0.01 0.00 -0.12 0.07 -0.05 0.11 0.13 -0.06 0.17 117 6 0.03 0.01 0.01 0.01 0.00 0.00 -0.04 0.00 0.00 118 1 0.01 -0.08 0.02 0.08 0.09 -0.11 -0.13 -0.12 0.12 119 6 0.02 0.00 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 120 1 0.01 0.03 -0.04 -0.15 0.25 0.01 -0.01 0.02 0.01 121 6 0.03 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 122 1 0.04 0.02 -0.04 -0.06 -0.12 -0.04 0.01 -0.02 0.00 123 6 0.03 -0.01 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.03 124 1 0.07 0.03 -0.07 0.13 -0.06 -0.27 -0.21 0.09 0.36 125 6 0.02 -0.01 0.01 0.01 0.00 0.03 0.02 0.00 -0.03 126 1 0.03 0.05 0.02 0.17 -0.02 0.32 -0.03 -0.01 -0.13 127 6 0.03 -0.02 -0.01 -0.02 0.00 0.00 -0.02 0.01 0.00 128 1 -0.02 -0.08 0.10 -0.07 -0.09 0.07 -0.02 0.02 0.01 129 6 0.01 0.01 -0.01 -0.01 0.00 0.03 -0.02 0.00 -0.03 130 1 0.03 -0.05 -0.02 -0.17 -0.02 0.32 0.03 -0.01 -0.13 131 6 0.02 0.00 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 132 1 0.01 -0.03 0.04 0.15 0.25 0.01 0.01 0.02 0.01 133 6 0.03 0.02 0.01 0.02 0.00 0.00 0.02 0.01 0.00 134 1 -0.02 0.08 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0.00 0.00 0.01 283 284 285 A A A Frequencies -- 1207.8220 1210.8953 1213.0380 Red. masses -- 2.8271 1.5394 1.5083 Frc consts -- 2.4299 1.3299 1.3076 IR Inten -- 3.9469 4.9531 1.1032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.00 0.02 0.00 0.00 0.01 2 6 -0.02 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.00 3 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 4 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 6 0.06 -0.02 0.00 0.03 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 7 6 -0.03 0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 8 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 9 6 -0.03 -0.02 -0.02 0.00 0.01 0.01 0.02 -0.01 -0.01 10 6 0.00 0.02 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 11 6 0.04 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 12 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 0.02 0.01 13 6 0.05 -0.01 -0.01 -0.03 0.00 -0.01 0.02 -0.01 -0.01 14 6 0.02 -0.02 -0.03 -0.01 0.01 0.02 -0.01 0.00 0.00 15 6 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.03 0.00 0.00 17 6 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.02 -0.01 0.00 18 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 19 6 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 20 6 -0.04 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 22 6 0.06 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 23 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 24 6 0.00 0.03 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 25 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 26 6 -0.04 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 27 6 0.01 0.03 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 28 6 0.06 -0.03 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 29 6 0.04 -0.04 0.01 0.01 0.00 0.00 -0.01 0.02 0.00 30 6 -0.02 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 31 6 -0.03 0.01 0.00 -0.03 0.00 0.00 0.02 -0.01 -0.01 32 6 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 33 6 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.01 34 6 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 35 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.02 36 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 37 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 38 6 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 39 6 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 40 6 -0.02 0.00 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 41 6 -0.06 -0.02 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 42 6 0.03 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 43 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.02 0.01 0.01 44 6 0.04 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 0.01 45 6 0.04 -0.01 0.03 0.01 0.00 -0.01 -0.03 0.00 0.00 46 6 0.02 0.00 0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 47 6 -0.03 0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 48 6 0.02 0.02 -0.02 -0.02 0.01 -0.01 -0.02 -0.01 0.00 49 6 -0.04 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 50 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 51 6 0.06 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 52 6 0.02 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 53 6 -0.03 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 0.00 54 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 55 6 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.01 0.00 56 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 57 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 58 6 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 59 6 0.02 0.01 0.01 0.03 0.00 0.00 0.00 0.01 0.01 60 6 0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 61 6 -0.06 -0.01 -0.03 0.01 0.00 0.01 -0.03 0.01 0.01 62 6 0.03 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 63 6 -0.02 0.01 0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 64 6 -0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.01 0.01 65 6 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 66 6 0.06 -0.01 -0.03 0.01 0.00 -0.01 -0.03 -0.01 -0.01 67 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 68 6 -0.03 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 69 6 0.05 -0.02 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 70 6 0.00 0.01 -0.02 0.02 0.00 0.00 0.01 0.01 -0.01 71 6 0.00 0.04 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 72 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 73 6 -0.06 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 74 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 75 6 0.03 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 76 6 0.03 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 0.00 77 6 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 78 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.02 79 6 0.02 0.00 0.00 0.01 -0.01 0.01 0.03 0.01 0.00 80 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 81 6 -0.06 -0.02 0.00 0.03 0.00 0.00 0.01 0.01 0.00 82 6 -0.05 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 83 6 0.00 -0.01 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 84 6 0.04 -0.02 0.00 0.02 0.01 0.00 0.01 0.00 0.00 85 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 86 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 87 6 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 88 6 -0.05 -0.01 -0.01 -0.03 0.00 0.01 0.02 0.01 0.01 89 6 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 90 6 -0.01 0.00 0.00 0.01 0.00 0.02 0.03 0.00 0.00 91 6 0.03 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 92 6 0.00 0.01 -0.02 0.02 0.00 0.00 0.01 -0.01 0.01 93 6 -0.06 -0.03 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 94 6 0.02 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 95 6 0.03 0.01 0.00 -0.03 0.00 0.00 0.02 0.01 0.01 96 6 -0.04 -0.01 0.03 0.01 0.00 0.01 -0.03 0.00 0.00 97 6 0.03 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 98 6 -0.02 0.02 -0.02 -0.02 -0.01 0.01 -0.02 0.01 0.00 99 6 0.01 -0.01 0.01 0.02 0.00 -0.02 0.00 0.00 -0.01 100 6 0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 101 6 -0.03 -0.03 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 102 6 0.01 0.02 0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 103 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 104 6 -0.02 0.00 0.04 0.02 0.01 -0.02 0.00 0.00 0.01 105 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 106 6 -0.04 -0.04 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 107 6 0.02 0.01 0.01 0.01 0.00 0.00 0.01 -0.02 -0.01 108 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.00 109 6 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.01 0.01 110 1 -0.03 -0.04 -0.07 -0.13 -0.19 -0.17 0.03 0.06 0.06 111 6 -0.03 0.01 0.00 -0.01 0.03 -0.01 0.00 0.02 -0.01 112 1 -0.12 0.17 -0.04 -0.12 0.24 -0.06 -0.08 0.16 -0.04 113 6 -0.03 0.01 0.02 0.00 0.02 0.02 0.01 -0.01 -0.01 114 1 -0.15 0.14 0.20 -0.10 0.12 0.17 0.09 -0.08 -0.15 115 6 -0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.03 116 1 -0.14 0.12 -0.22 -0.01 0.00 0.01 0.13 -0.11 0.25 117 6 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 -0.03 118 1 -0.11 -0.12 0.18 0.06 0.08 -0.08 0.11 0.15 -0.18 119 6 -0.03 0.02 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 120 1 -0.15 0.24 0.02 0.12 -0.27 -0.02 0.02 -0.04 0.00 121 6 0.01 -0.02 -0.01 0.00 0.03 0.01 -0.01 0.00 0.00 122 1 0.00 -0.04 0.01 0.13 0.26 0.11 -0.03 -0.05 -0.02 123 6 -0.02 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.03 124 1 -0.12 0.04 0.19 0.08 -0.04 -0.14 -0.11 0.05 0.23 125 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 126 1 -0.04 -0.01 -0.09 0.01 0.00 0.04 -0.13 0.02 -0.27 127 6 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 128 1 0.02 0.00 -0.02 -0.08 -0.16 0.09 -0.11 -0.19 0.12 129 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.03 130 1 0.04 -0.01 -0.09 0.01 0.00 -0.04 -0.13 -0.02 0.27 131 6 0.03 0.02 0.00 0.00 0.03 0.01 0.01 0.01 0.00 132 1 0.15 0.24 0.02 0.12 0.27 0.02 0.02 0.04 0.00 133 6 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 134 1 -0.02 0.00 -0.02 -0.08 0.16 -0.08 -0.12 0.20 -0.12 135 6 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 0.03 136 1 0.11 -0.12 0.18 0.06 -0.08 0.08 0.11 -0.15 0.18 137 6 0.03 0.01 0.00 -0.01 -0.03 0.01 0.00 -0.02 0.01 138 1 0.12 0.17 -0.04 -0.12 -0.24 0.06 -0.08 -0.16 0.04 139 6 0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.03 140 1 0.14 0.12 -0.22 -0.01 0.00 -0.01 0.13 0.11 -0.25 141 6 -0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 -0.01 -0.01 142 1 0.03 -0.04 -0.07 -0.13 0.19 0.17 0.03 -0.06 -0.06 143 6 0.03 0.01 0.02 0.00 -0.02 -0.02 0.01 0.01 0.01 144 1 0.15 0.14 0.20 -0.10 -0.12 -0.17 0.09 0.08 0.15 145 6 0.02 0.00 0.01 0.01 0.00 0.02 0.00 0.00 -0.03 146 1 0.12 0.04 0.19 0.08 0.04 0.14 -0.11 -0.05 -0.23 147 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 148 1 0.00 -0.04 0.01 0.13 -0.26 -0.11 -0.03 0.05 0.03 149 6 0.00 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 150 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 151 1 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 152 1 0.00 0.02 -0.02 0.05 0.00 0.00 -0.14 0.00 0.00 286 287 288 A A A Frequencies -- 1213.7859 1233.0268 1235.8647 Red. masses -- 3.0265 3.1513 5.0048 Frc consts -- 2.6271 2.8228 4.5038 IR Inten -- 6.3316 1.6565 7.5164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.06 0.00 0.00 0.01 0.00 -0.01 2 6 -0.08 -0.03 0.03 0.05 0.01 -0.01 -0.05 -0.02 0.02 3 6 -0.06 -0.03 0.04 0.05 0.00 -0.01 -0.03 0.02 -0.01 4 6 0.03 0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 5 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.02 -0.03 0.00 6 6 0.03 0.00 0.00 0.05 0.01 0.01 0.04 0.01 0.00 7 6 0.02 0.02 0.01 0.02 0.00 0.00 0.01 0.02 0.01 8 6 -0.03 -0.01 0.00 0.01 0.01 0.01 -0.05 -0.02 -0.05 9 6 -0.02 0.01 0.00 0.01 0.00 0.01 -0.03 0.01 0.02 10 6 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 0.07 11 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.05 0.01 -0.05 12 6 -0.05 -0.04 -0.04 -0.05 -0.01 -0.01 0.08 0.02 0.03 13 6 0.02 0.01 0.02 -0.03 0.01 0.03 -0.04 0.01 0.01 14 6 -0.01 0.01 0.02 -0.05 0.00 0.00 0.01 -0.01 -0.03 15 6 0.05 0.01 -0.03 -0.03 -0.01 0.01 0.02 0.02 -0.04 16 6 -0.01 0.00 -0.02 0.06 -0.01 0.01 0.00 -0.01 0.03 17 6 0.04 -0.01 0.00 -0.05 0.00 0.00 0.03 -0.01 0.00 18 6 0.03 0.01 -0.01 -0.03 0.01 -0.02 0.01 0.02 -0.01 19 6 -0.06 -0.03 0.00 -0.01 -0.05 -0.01 -0.06 -0.07 0.00 20 6 -0.03 0.01 -0.01 0.03 -0.02 0.00 -0.03 0.01 0.00 21 6 0.00 0.01 0.01 -0.07 0.00 0.00 0.00 0.07 0.05 22 6 0.02 -0.02 -0.01 0.00 0.02 0.00 0.02 -0.02 -0.02 23 6 0.03 -0.01 0.00 0.01 -0.01 -0.01 0.05 -0.02 -0.05 24 6 0.00 0.02 0.04 -0.02 0.00 0.00 0.00 0.01 0.05 25 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.04 0.00 0.00 26 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 -0.05 0.01 -0.05 27 6 -0.01 -0.02 0.01 0.04 0.03 -0.01 0.05 0.01 0.00 28 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.04 0.04 0.00 29 6 0.01 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 30 6 0.02 0.01 0.01 0.03 -0.01 -0.01 -0.03 -0.05 -0.04 31 6 -0.06 -0.02 -0.01 -0.05 -0.02 -0.01 0.08 0.03 0.03 32 6 -0.02 0.00 0.01 0.05 -0.01 -0.03 0.04 0.01 0.04 33 6 0.04 0.01 0.01 0.03 0.02 0.03 -0.04 -0.03 -0.05 34 6 -0.06 -0.03 0.04 -0.01 0.01 -0.01 -0.04 -0.04 0.05 35 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 36 6 0.00 0.05 -0.03 0.07 0.00 0.00 0.00 0.09 -0.06 37 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 38 6 0.06 -0.03 0.00 -0.01 0.05 0.01 0.06 -0.07 0.00 39 6 0.00 0.04 0.00 -0.04 0.00 0.00 0.00 0.03 0.01 40 6 -0.03 0.00 0.00 0.05 -0.01 -0.01 -0.04 0.01 0.00 41 6 -0.02 -0.02 -0.01 0.00 -0.02 0.00 -0.02 -0.02 -0.02 42 6 -0.02 0.00 0.00 -0.02 0.01 0.02 0.00 0.01 0.03 43 6 0.02 0.01 0.00 0.01 0.00 -0.01 0.03 0.01 0.02 44 6 0.01 0.01 0.02 0.01 0.00 0.00 0.02 0.01 0.01 45 6 -0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.02 -0.04 46 6 -0.01 0.00 -0.02 0.03 0.00 0.03 -0.01 -0.01 0.02 47 6 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.02 -0.04 0.03 48 6 -0.02 -0.01 0.00 0.04 0.01 0.00 0.06 0.03 -0.01 49 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.05 0.02 0.00 50 6 0.02 0.00 0.00 -0.03 -0.02 0.01 -0.04 -0.03 0.00 51 6 0.02 -0.02 -0.01 0.00 0.03 0.03 -0.04 0.03 0.01 52 6 0.03 -0.01 0.00 0.05 0.01 0.00 -0.06 0.01 0.00 53 6 -0.07 -0.01 -0.02 -0.01 -0.02 -0.04 0.09 0.04 0.06 54 6 0.06 -0.03 0.04 -0.01 -0.01 0.01 0.04 -0.04 0.05 55 6 -0.04 -0.01 0.00 -0.05 0.00 0.00 -0.03 -0.01 0.00 56 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 57 6 -0.03 0.02 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 58 6 0.03 0.01 -0.01 0.03 0.02 0.00 0.02 0.01 0.00 59 6 0.06 -0.02 -0.01 -0.05 0.01 0.00 0.05 -0.03 -0.02 60 6 -0.02 0.02 0.01 0.02 0.00 0.00 -0.01 0.02 0.01 61 6 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.03 62 6 0.01 0.03 0.00 -0.03 -0.01 0.00 0.01 0.02 0.00 63 6 -0.06 -0.02 -0.01 -0.05 -0.01 0.00 -0.05 -0.03 -0.02 64 6 -0.04 -0.03 -0.01 -0.04 -0.01 0.00 -0.03 0.00 0.01 65 6 0.02 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.01 0.03 66 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.01 -0.03 67 6 0.01 0.00 0.00 -0.02 -0.01 0.01 0.04 0.00 0.00 68 6 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.02 0.00 0.01 69 6 0.00 -0.02 0.01 0.01 0.00 0.00 -0.04 0.03 -0.03 70 6 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 0.01 71 6 0.00 0.04 0.00 0.01 0.00 0.00 0.00 -0.07 0.01 72 6 -0.03 0.01 -0.01 0.01 0.03 0.00 0.09 0.07 -0.01 73 6 -0.02 -0.02 -0.01 0.00 -0.03 -0.03 0.04 0.03 0.01 74 6 0.00 0.01 0.00 -0.06 0.00 0.00 0.00 -0.09 -0.04 75 6 0.02 0.00 0.01 0.05 0.01 0.03 -0.04 0.01 0.04 76 6 0.07 -0.01 -0.02 -0.01 0.02 0.04 -0.09 0.04 0.06 77 6 -0.05 0.01 -0.03 -0.03 0.01 -0.01 -0.02 0.02 -0.04 78 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 79 6 0.07 -0.03 0.03 0.05 -0.01 0.01 0.05 -0.02 0.02 80 6 -0.03 0.01 -0.01 -0.03 -0.01 0.02 -0.01 0.02 -0.01 81 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.03 0.00 82 6 0.00 -0.02 0.01 0.01 0.00 0.00 0.04 0.03 -0.03 83 6 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 -0.05 0.05 84 6 0.02 0.01 0.00 -0.01 0.00 0.00 -0.05 0.02 0.00 85 6 0.03 0.00 -0.01 0.01 -0.03 0.00 -0.09 0.07 -0.01 86 6 -0.02 0.01 0.01 0.03 0.01 0.01 0.03 -0.05 -0.03 87 6 -0.03 -0.01 0.00 0.05 -0.01 0.00 0.06 0.01 0.00 88 6 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.04 0.01 0.01 89 6 -0.04 0.01 0.01 0.03 -0.02 -0.03 0.04 -0.03 -0.05 90 6 0.01 0.00 -0.02 0.06 0.01 -0.01 0.00 -0.01 0.03 91 6 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.02 -0.04 0.03 92 6 0.00 0.00 0.01 -0.03 0.00 0.00 0.04 -0.01 0.01 93 6 -0.01 0.00 0.00 0.02 0.02 0.00 0.04 0.04 0.00 94 6 -0.02 0.00 0.00 -0.03 0.02 -0.01 0.04 -0.03 0.00 95 6 0.06 -0.02 -0.01 -0.05 0.02 0.01 -0.08 0.03 0.03 96 6 0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 97 6 -0.01 0.00 0.01 -0.02 0.00 0.02 0.02 0.00 0.01 98 6 0.02 -0.01 0.00 0.04 -0.01 0.00 -0.06 0.03 -0.01 99 6 0.03 0.02 -0.04 0.06 0.00 0.00 -0.01 0.00 -0.01 100 6 0.06 -0.03 0.04 0.05 0.00 0.01 0.03 0.02 -0.01 101 6 -0.01 0.03 0.00 -0.03 0.01 0.00 -0.01 0.02 0.00 102 6 0.03 -0.03 -0.01 -0.04 0.01 0.00 0.03 0.00 0.01 103 6 -0.01 0.01 0.02 0.01 0.00 0.00 -0.02 0.01 0.01 104 6 0.01 0.00 -0.02 0.03 0.00 -0.03 0.01 -0.01 0.02 105 6 0.01 -0.02 0.01 0.04 -0.03 0.01 -0.05 0.01 0.00 106 6 0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 107 6 0.05 -0.04 -0.04 -0.05 0.01 0.01 -0.08 0.02 0.03 108 6 0.01 0.01 0.02 -0.05 0.00 0.00 -0.01 -0.01 -0.03 109 6 0.03 0.01 0.01 0.03 0.01 0.01 0.03 0.00 0.00 110 1 0.15 0.17 0.15 0.14 0.16 0.14 0.07 0.07 0.05 111 6 0.00 -0.03 0.01 0.02 0.00 0.00 -0.01 -0.02 0.01 112 1 0.07 -0.13 0.07 0.00 0.02 -0.02 0.05 -0.13 0.04 113 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 114 1 0.04 -0.06 -0.06 0.04 -0.05 -0.07 -0.02 -0.01 0.00 115 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.01 116 1 0.06 -0.05 0.09 -0.13 0.10 -0.18 -0.02 0.05 -0.06 117 6 0.01 0.01 -0.01 -0.03 -0.01 0.01 -0.04 -0.01 0.01 118 1 0.06 0.05 -0.08 -0.16 -0.14 0.19 -0.14 -0.13 0.15 119 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 120 1 0.01 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.06 0.04 121 6 0.03 0.01 0.01 0.03 0.00 0.01 -0.06 -0.01 -0.01 122 1 0.15 0.21 0.07 0.12 0.16 0.07 -0.21 -0.27 -0.10 123 6 0.00 -0.01 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 124 1 0.01 0.03 -0.01 0.05 -0.02 -0.03 0.04 -0.03 -0.06 125 6 0.02 -0.01 0.01 -0.04 0.00 -0.01 -0.01 0.00 0.01 126 1 0.07 0.02 0.10 -0.15 0.03 -0.22 0.04 -0.01 0.10 127 6 0.04 0.02 -0.02 -0.04 -0.01 0.01 0.03 0.01 -0.01 128 1 0.22 0.31 -0.17 -0.14 -0.16 0.11 0.10 0.13 -0.09 129 6 -0.02 -0.01 0.01 -0.04 0.00 0.01 0.01 0.00 0.01 130 1 -0.07 0.02 0.09 -0.15 -0.03 0.22 -0.03 -0.01 0.10 131 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 132 1 -0.01 -0.02 -0.02 -0.02 -0.03 0.01 0.02 0.06 0.04 133 6 -0.04 0.02 -0.02 -0.04 0.01 -0.01 -0.03 0.01 -0.01 134 1 -0.22 0.31 -0.16 -0.14 0.16 -0.11 -0.10 0.13 -0.09 135 6 -0.01 0.01 -0.01 -0.03 0.01 -0.01 0.04 -0.01 0.01 136 1 -0.06 0.06 -0.08 -0.16 0.14 -0.19 0.14 -0.13 0.15 137 6 0.00 -0.03 0.01 0.02 0.00 0.00 0.01 -0.02 0.01 138 1 -0.07 -0.13 0.06 0.00 -0.02 0.02 -0.05 -0.13 0.04 139 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.01 140 1 -0.06 -0.05 0.09 -0.13 -0.10 0.18 0.03 0.05 -0.06 141 6 -0.03 0.01 0.01 0.03 -0.01 -0.01 -0.03 0.00 0.00 142 1 -0.15 0.17 0.16 0.14 -0.16 -0.14 -0.07 0.08 0.05 143 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 144 1 -0.04 -0.06 -0.07 0.04 0.05 0.07 0.02 -0.01 0.00 145 6 0.00 -0.01 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 146 1 0.00 0.03 -0.01 0.05 0.02 0.03 -0.04 -0.03 -0.06 147 6 -0.03 0.01 0.01 0.03 0.00 -0.01 0.06 -0.01 -0.01 148 1 -0.15 0.21 0.07 0.12 -0.16 -0.07 0.21 -0.27 -0.10 149 6 0.00 0.02 0.04 -0.05 0.00 0.00 0.00 -0.03 -0.09 150 6 0.00 0.03 -0.04 0.10 0.00 0.00 0.00 0.03 -0.02 151 1 0.00 0.13 0.01 -0.05 0.00 0.00 0.00 -0.10 -0.23 152 1 0.00 0.07 -0.04 -0.13 0.00 0.00 0.00 0.00 -0.04 289 290 291 A A A Frequencies -- 1235.9516 1245.6785 1247.3244 Red. masses -- 3.1259 2.0954 2.6546 Frc consts -- 2.8134 1.9157 2.4334 IR Inten -- 0.0538 174.7679 0.7049 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 2 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 4 6 0.03 0.00 0.00 -0.02 -0.01 0.00 0.04 -0.02 0.00 5 6 -0.05 0.01 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 6 6 0.02 0.02 0.01 -0.01 0.03 0.03 -0.02 0.01 0.00 7 6 0.03 -0.03 -0.01 -0.02 0.00 0.00 0.05 -0.01 -0.01 8 6 0.01 0.00 0.03 0.01 -0.01 -0.04 0.01 0.01 0.01 9 6 -0.06 0.00 0.00 0.00 -0.03 -0.03 0.03 0.02 0.03 10 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 11 6 0.01 0.00 -0.04 0.00 0.00 0.04 -0.04 0.00 0.02 12 6 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.04 0.02 0.02 13 6 0.05 0.00 0.00 0.02 0.00 0.01 0.01 -0.01 -0.02 14 6 0.04 -0.01 -0.01 0.00 0.01 0.01 0.02 0.00 0.00 15 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 16 6 0.03 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.02 17 6 0.01 0.00 0.00 0.01 0.03 -0.01 0.01 -0.02 0.01 18 6 0.00 0.02 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.00 19 6 0.00 -0.02 -0.01 0.01 -0.03 0.00 -0.02 0.01 0.00 20 6 0.04 -0.01 0.00 0.00 -0.03 0.01 0.01 0.00 -0.01 21 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 22 6 -0.01 0.04 0.01 0.01 0.03 0.01 -0.06 0.02 0.01 23 6 0.01 0.00 -0.03 0.01 0.01 0.04 -0.01 0.01 0.01 24 6 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.05 25 6 -0.05 0.00 0.00 0.00 0.02 -0.04 0.03 -0.01 0.03 26 6 0.01 0.00 0.04 0.00 0.00 -0.04 0.04 0.00 0.02 27 6 -0.05 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 28 6 -0.05 0.02 0.00 0.02 0.02 0.00 0.05 0.00 0.01 29 6 -0.06 0.02 -0.01 0.00 0.02 -0.01 0.05 -0.01 0.01 30 6 -0.02 0.02 0.02 -0.01 0.00 0.00 -0.05 0.00 -0.01 31 6 0.01 0.01 0.01 0.03 -0.02 -0.01 0.02 -0.03 -0.01 32 6 -0.04 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 0.02 33 6 -0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 34 6 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 35 6 -0.03 0.00 0.00 0.01 0.00 0.05 0.00 0.00 0.02 36 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 37 6 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.01 -0.01 38 6 0.00 0.02 0.01 0.01 0.03 0.00 0.02 0.01 0.00 39 6 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 40 6 0.02 -0.02 -0.01 -0.01 -0.03 -0.03 0.02 0.01 0.00 41 6 -0.01 -0.04 -0.02 0.01 -0.03 -0.01 0.06 0.02 0.01 42 6 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.03 43 6 -0.06 0.00 0.00 0.00 0.03 0.03 -0.03 0.02 0.03 44 6 0.05 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 45 6 0.05 -0.01 0.02 0.02 0.01 -0.02 0.03 0.00 0.00 46 6 0.05 0.00 0.00 -0.01 0.00 -0.02 0.03 0.00 0.01 47 6 0.03 -0.02 0.01 0.00 0.00 0.00 -0.03 0.02 -0.02 48 6 -0.04 -0.02 0.02 0.02 -0.01 0.02 -0.02 -0.01 0.01 49 6 0.06 -0.01 0.00 -0.01 -0.04 -0.01 -0.02 -0.02 0.00 50 6 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.04 0.03 -0.01 51 6 0.01 -0.02 -0.02 0.00 0.03 0.02 0.04 -0.02 -0.01 52 6 -0.01 -0.01 -0.01 -0.01 0.04 0.02 0.00 0.01 0.00 53 6 0.01 0.01 0.00 0.01 -0.02 -0.02 0.02 0.00 0.00 54 6 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 55 6 0.01 0.00 0.00 0.01 -0.03 0.01 -0.01 -0.02 0.01 56 6 0.00 0.01 -0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 57 6 0.03 0.00 0.00 -0.02 0.01 0.00 -0.04 -0.02 0.00 58 6 0.05 0.01 0.00 0.00 0.03 -0.01 -0.01 0.00 -0.01 59 6 -0.02 0.02 0.01 0.03 0.01 0.01 0.01 0.02 0.02 60 6 0.03 0.03 0.01 -0.02 0.00 0.00 -0.05 -0.01 -0.01 61 6 0.06 0.01 0.02 0.02 -0.01 -0.02 0.05 -0.01 0.00 62 6 -0.05 0.02 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 63 6 -0.02 -0.02 -0.01 0.03 -0.01 -0.01 -0.01 0.02 0.02 64 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 65 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.03 66 6 0.06 -0.01 -0.02 0.02 0.01 0.02 -0.05 -0.01 0.00 67 6 -0.05 0.00 0.00 0.00 -0.02 0.04 -0.03 -0.01 0.03 68 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.01 0.01 -0.04 69 6 -0.01 0.04 -0.02 0.00 0.03 -0.02 0.05 -0.02 0.01 70 6 0.04 0.01 -0.01 -0.01 0.03 -0.04 0.03 -0.02 0.02 71 6 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.00 72 6 -0.01 -0.03 0.01 0.01 -0.04 0.01 0.01 -0.01 0.00 73 6 0.01 0.02 0.02 0.00 -0.03 -0.02 -0.04 -0.02 -0.01 74 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 75 6 -0.04 0.00 0.00 0.00 0.00 0.04 0.00 0.01 0.02 76 6 0.01 -0.01 0.00 0.01 0.02 0.02 -0.02 0.00 0.00 77 6 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 78 6 -0.03 0.00 0.00 0.01 0.00 -0.05 0.00 0.00 0.02 79 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 0.03 -0.01 80 6 0.00 -0.02 0.02 -0.01 0.00 0.01 -0.02 0.00 0.00 81 6 -0.05 -0.01 0.00 0.02 0.00 0.00 0.04 0.00 0.01 82 6 -0.01 -0.04 0.02 0.00 -0.03 0.02 -0.05 -0.02 0.01 83 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 84 6 0.05 0.01 0.00 -0.01 0.04 0.01 0.02 -0.02 0.00 85 6 -0.01 0.03 -0.01 0.01 0.04 -0.01 -0.01 -0.01 0.00 86 6 -0.02 -0.02 -0.02 -0.01 0.00 0.00 0.05 0.00 -0.01 87 6 -0.01 0.01 0.01 -0.01 -0.04 -0.02 0.00 0.01 0.00 88 6 0.05 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.02 89 6 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.03 0.00 0.00 90 6 0.03 0.00 0.01 0.01 0.00 0.02 0.00 0.00 -0.02 91 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.03 0.02 -0.02 92 6 0.04 -0.01 0.01 -0.01 -0.03 0.04 -0.03 -0.02 0.02 93 6 -0.05 -0.02 0.00 0.02 -0.02 0.00 -0.05 0.00 0.01 94 6 0.03 -0.01 0.01 -0.01 0.00 0.00 0.04 0.03 -0.01 95 6 0.01 -0.01 -0.01 0.03 0.02 0.01 -0.02 -0.03 -0.01 96 6 0.05 0.01 -0.02 0.02 -0.01 0.02 -0.03 0.00 0.00 97 6 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.04 98 6 -0.04 0.02 -0.02 0.02 0.01 -0.02 0.02 -0.01 0.01 99 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 100 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 101 6 -0.05 -0.02 0.00 0.01 0.00 0.00 0.04 0.00 0.00 102 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 103 6 0.05 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 0.01 104 6 0.05 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 0.01 105 6 -0.05 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.01 106 6 -0.06 -0.02 0.01 0.00 -0.02 0.01 -0.05 -0.01 0.01 107 6 0.02 0.01 0.00 0.00 0.01 0.01 -0.04 0.02 0.02 108 6 0.04 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 109 6 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 110 1 0.02 0.01 -0.01 -0.12 -0.18 -0.15 0.09 0.11 0.11 111 6 0.03 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.02 0.00 112 1 0.14 -0.19 0.05 -0.09 0.16 -0.03 0.13 -0.19 0.05 113 6 -0.04 0.00 0.01 0.00 0.01 0.01 0.03 0.00 -0.01 114 1 -0.15 0.11 0.19 -0.08 0.07 0.14 0.16 -0.13 -0.20 115 6 -0.03 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.00 116 1 -0.11 0.05 -0.15 -0.09 0.06 -0.19 -0.08 0.05 -0.11 117 6 0.03 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 118 1 0.07 0.06 -0.05 -0.09 -0.14 0.13 0.00 0.00 0.02 119 6 0.04 -0.01 0.00 0.00 0.02 0.01 -0.04 0.02 0.00 120 1 0.14 -0.20 -0.01 -0.10 0.21 0.00 -0.16 0.24 0.03 121 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.02 -0.01 122 1 0.00 0.01 -0.01 -0.12 -0.21 -0.10 -0.14 -0.23 -0.07 123 6 -0.03 0.01 0.02 -0.01 0.00 0.02 -0.02 0.00 0.01 124 1 -0.15 0.05 0.23 -0.08 0.04 0.14 -0.03 0.00 0.03 125 6 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 126 1 -0.13 0.01 -0.21 -0.08 0.02 -0.16 -0.05 0.00 -0.09 127 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 128 1 0.07 0.10 -0.04 -0.07 -0.13 0.08 0.12 0.19 -0.10 129 6 -0.02 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 130 1 -0.13 -0.01 0.21 -0.08 -0.02 0.16 0.05 0.00 -0.09 131 6 0.04 0.01 0.00 0.00 -0.02 -0.01 0.04 0.02 0.00 132 1 0.14 0.20 0.01 -0.10 -0.21 0.00 0.16 0.24 0.03 133 6 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 134 1 0.06 -0.09 0.04 -0.07 0.13 -0.08 -0.12 0.19 -0.10 135 6 0.03 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 136 1 0.07 -0.06 0.06 -0.09 0.14 -0.13 0.00 0.00 0.02 137 6 0.03 0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.02 0.00 138 1 0.14 0.19 -0.05 -0.09 -0.16 0.03 -0.13 -0.19 0.05 139 6 -0.03 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 0.00 140 1 -0.11 -0.05 0.15 -0.09 -0.06 0.19 0.08 0.05 -0.11 141 6 0.02 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 142 1 0.02 -0.01 0.01 -0.12 0.18 0.15 -0.09 0.11 0.11 143 6 -0.04 0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.00 -0.01 144 1 -0.15 -0.11 -0.19 -0.08 -0.07 -0.14 -0.16 -0.13 -0.20 145 6 -0.03 -0.01 -0.02 -0.01 0.00 -0.02 0.02 0.00 0.01 146 1 -0.15 -0.05 -0.23 -0.08 -0.04 -0.14 0.03 0.00 0.03 147 6 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 -0.02 -0.01 148 1 0.00 -0.02 0.01 -0.12 0.21 0.10 0.14 -0.23 -0.07 149 6 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 150 6 0.04 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 151 1 0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 -0.01 152 1 -0.15 0.00 0.00 0.16 0.00 0.00 0.00 -0.01 0.00 292 293 294 A A A Frequencies -- 1248.7748 1255.2742 1257.4592 Red. masses -- 2.5077 4.3091 4.8416 Frc consts -- 2.3041 4.0005 4.5105 IR Inten -- 3.1989 10.2007 1.3221 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 -0.02 0.02 -0.05 -0.02 0.02 -0.05 2 6 0.00 -0.01 0.00 0.03 -0.05 0.03 0.02 -0.02 0.02 3 6 0.03 0.01 -0.01 -0.03 -0.03 0.03 -0.04 -0.03 0.04 4 6 -0.01 0.04 0.00 0.04 -0.01 -0.01 0.02 -0.03 -0.01 5 6 0.03 0.01 -0.01 0.01 0.06 -0.01 0.03 0.02 0.00 6 6 0.03 -0.03 -0.02 -0.03 0.03 0.02 -0.02 0.03 0.03 7 6 0.00 0.02 0.01 0.04 0.02 0.00 0.02 0.05 0.02 8 6 -0.05 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 9 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.03 -0.03 -0.03 -0.05 10 6 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 0.01 -0.03 11 6 -0.03 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 12 6 0.01 0.01 0.00 0.05 0.06 0.05 -0.03 -0.05 -0.04 13 6 0.02 0.00 0.02 0.02 -0.01 -0.01 0.02 0.01 0.04 14 6 0.05 -0.02 -0.03 0.04 -0.05 -0.07 -0.04 0.03 0.05 15 6 -0.05 0.01 -0.03 0.03 -0.01 0.01 0.00 -0.01 0.01 16 6 0.03 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 -0.02 17 6 0.02 -0.02 0.02 -0.04 0.03 -0.02 -0.02 0.03 -0.01 18 6 -0.05 0.00 0.00 0.02 -0.01 0.00 0.00 0.02 -0.03 19 6 -0.02 -0.02 0.00 -0.02 -0.04 0.00 0.00 -0.01 0.00 20 6 -0.02 -0.03 0.01 -0.04 -0.04 0.01 -0.03 -0.06 0.01 21 6 0.00 0.04 0.04 0.04 0.00 0.00 0.00 -0.02 -0.02 22 6 0.01 0.00 0.00 -0.01 0.03 0.02 0.01 0.01 0.01 23 6 0.05 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.01 24 6 0.00 -0.01 0.01 0.04 0.00 0.00 0.00 0.02 0.03 25 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.03 -0.03 0.05 26 6 0.03 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 27 6 -0.03 0.00 0.00 0.05 0.08 -0.05 -0.06 -0.08 0.04 28 6 0.00 0.01 0.00 -0.01 -0.05 0.00 0.03 0.05 0.00 29 6 0.01 -0.02 0.01 0.05 -0.09 0.02 -0.04 0.07 -0.02 30 6 -0.03 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.01 0.02 31 6 0.00 0.01 0.01 -0.01 0.05 0.02 0.04 -0.03 -0.01 32 6 0.00 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.03 33 6 -0.04 0.01 0.02 -0.04 0.01 0.02 0.00 -0.03 -0.03 34 6 0.03 0.00 0.00 0.01 -0.01 0.01 0.04 0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.03 36 6 0.00 0.03 -0.02 0.05 0.00 0.00 0.00 -0.03 0.01 37 6 0.04 0.00 0.00 -0.01 0.03 -0.02 0.03 0.01 -0.01 38 6 0.02 -0.02 0.00 -0.02 0.04 0.00 0.00 -0.01 0.00 39 6 0.00 0.02 0.00 0.04 0.00 0.00 0.00 0.03 -0.01 40 6 -0.03 -0.03 -0.02 -0.03 -0.03 -0.02 0.02 0.03 0.03 41 6 -0.01 0.00 0.00 -0.01 -0.03 -0.02 -0.01 0.01 0.01 42 6 -0.04 0.00 0.02 0.00 -0.01 -0.01 -0.04 0.00 -0.04 43 6 0.01 0.00 -0.01 -0.02 0.02 0.03 0.03 -0.03 -0.05 44 6 -0.01 0.00 -0.01 -0.01 0.00 0.02 -0.06 0.02 0.09 45 6 -0.04 -0.01 0.01 -0.02 0.00 0.01 0.02 0.01 -0.04 46 6 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.08 47 6 0.03 0.01 -0.01 -0.05 -0.03 0.01 0.02 0.04 -0.02 48 6 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.03 -0.02 0.01 49 6 -0.01 -0.02 0.00 0.04 0.04 0.00 -0.02 -0.06 -0.01 50 6 0.01 0.02 0.00 -0.04 0.01 -0.01 0.01 -0.04 0.02 51 6 0.02 0.01 0.01 0.02 -0.02 -0.01 0.02 0.03 0.02 52 6 0.02 -0.03 -0.02 0.04 -0.02 -0.01 -0.03 0.05 0.01 53 6 0.03 0.00 0.01 0.01 0.00 0.00 0.05 0.01 0.01 54 6 -0.03 0.00 0.00 0.01 0.01 -0.01 -0.04 0.01 0.00 55 6 -0.02 -0.02 0.02 -0.04 -0.03 0.02 0.02 0.03 -0.01 56 6 -0.04 0.00 0.00 -0.01 -0.03 0.02 -0.03 0.01 -0.01 57 6 0.01 0.04 0.00 0.04 0.01 0.01 -0.02 -0.03 -0.01 58 6 0.02 -0.03 0.01 -0.04 0.04 -0.01 0.03 -0.06 0.01 59 6 0.04 0.01 0.01 0.00 0.04 0.03 -0.01 -0.03 -0.02 60 6 0.00 0.02 0.01 0.04 -0.02 0.00 -0.02 0.05 0.02 61 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 -0.02 0.01 0.02 62 6 0.04 -0.02 -0.01 -0.06 0.11 0.01 -0.04 0.07 0.01 63 6 -0.04 0.01 0.01 0.00 -0.04 -0.03 0.01 -0.03 -0.02 64 6 -0.03 0.00 0.00 -0.05 -0.10 -0.04 -0.07 -0.07 -0.02 65 6 0.04 0.00 0.02 0.00 0.01 0.01 0.04 0.00 -0.04 66 6 -0.01 -0.01 -0.01 0.03 0.02 0.04 0.02 0.01 0.02 67 6 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.05 68 6 0.04 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.05 69 6 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.01 0.02 -0.01 70 6 0.02 -0.02 0.02 0.02 -0.01 0.00 -0.03 0.03 -0.04 71 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.02 0.01 72 6 -0.02 -0.01 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0.00 128 1 -0.06 -0.09 0.03 -0.09 -0.18 0.16 -0.05 -0.13 0.12 129 6 0.04 0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.02 130 1 0.15 0.00 -0.22 0.10 0.02 -0.21 0.10 0.06 -0.23 131 6 0.00 -0.01 0.00 -0.03 0.00 0.02 -0.02 0.02 0.02 132 1 0.03 0.04 0.01 -0.01 0.07 -0.04 0.06 0.20 -0.03 133 6 0.02 -0.01 0.01 0.02 0.01 0.01 -0.02 -0.03 0.00 134 1 0.06 -0.09 0.03 -0.09 0.18 -0.16 0.05 -0.13 0.12 135 6 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.03 0.00 0.03 136 1 -0.14 0.16 -0.19 -0.11 0.10 -0.15 0.01 -0.12 0.06 137 6 0.02 0.00 0.00 0.02 0.00 0.02 -0.02 0.01 -0.02 138 1 0.12 0.16 -0.05 0.02 -0.04 -0.04 0.04 0.15 0.01 139 6 -0.02 -0.01 0.02 -0.02 0.00 0.00 -0.04 0.02 -0.01 140 1 -0.14 -0.09 0.21 0.06 0.05 -0.16 0.01 0.01 -0.14 141 6 -0.02 0.01 0.01 0.01 0.00 0.01 -0.04 0.00 -0.03 142 1 -0.12 0.15 0.13 0.02 0.03 -0.03 -0.01 -0.11 -0.03 143 6 -0.01 -0.01 -0.02 0.02 -0.01 0.00 -0.03 0.02 0.00 144 1 -0.06 -0.06 -0.10 -0.10 -0.10 -0.23 -0.01 0.00 0.10 145 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.03 146 1 0.15 0.03 0.23 -0.11 -0.03 -0.20 0.05 0.07 0.15 147 6 0.01 0.00 0.00 -0.03 -0.01 0.01 -0.01 -0.03 0.00 148 1 0.00 0.02 0.02 0.01 -0.07 -0.08 0.08 -0.19 -0.12 149 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.05 150 6 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.03 151 1 0.00 -0.07 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.02 152 1 0.00 -0.01 0.00 0.11 0.00 0.00 0.00 -0.05 0.04 295 296 297 A A A Frequencies -- 1257.7750 1270.5936 1272.6534 Red. masses -- 4.3543 6.1866 5.1071 Frc consts -- 4.0586 5.8846 4.8735 IR Inten -- 4.4226 2.4086 13.7489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.09 0.04 -0.02 0.04 -0.01 0.01 -0.01 2 6 -0.03 -0.03 0.02 -0.03 0.04 -0.03 0.00 0.02 -0.02 3 6 -0.08 -0.07 0.09 -0.04 -0.01 0.01 0.02 -0.02 0.02 4 6 -0.01 0.00 0.00 -0.02 -0.09 0.01 -0.02 0.05 0.01 5 6 0.02 0.02 0.00 -0.03 0.02 0.01 -0.01 -0.01 0.00 6 6 0.00 -0.01 -0.01 -0.03 0.08 0.06 0.03 -0.04 -0.03 7 6 0.00 0.01 0.00 -0.01 -0.08 -0.05 -0.02 -0.04 -0.01 8 6 0.01 0.00 0.00 0.01 -0.03 -0.08 -0.03 0.00 -0.02 9 6 0.02 0.01 0.02 0.00 0.02 0.06 0.02 0.03 0.04 10 6 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 -0.02 0.03 11 6 0.02 0.01 -0.02 -0.02 0.01 -0.03 0.01 0.00 0.02 12 6 -0.02 -0.06 -0.06 0.01 0.03 0.02 -0.04 -0.10 -0.10 13 6 0.02 0.02 0.06 0.00 -0.02 -0.05 0.00 0.01 0.06 14 6 -0.05 0.04 0.07 -0.01 0.00 0.00 -0.05 0.08 0.12 15 6 0.05 -0.01 0.01 -0.02 -0.01 0.05 -0.01 0.00 -0.01 16 6 0.02 0.01 -0.07 0.01 0.01 -0.03 0.01 0.01 -0.07 17 6 0.00 0.03 -0.02 0.05 0.07 -0.06 0.00 -0.03 0.02 18 6 0.06 0.02 -0.02 0.05 -0.04 0.03 0.01 0.00 0.00 19 6 0.00 -0.01 0.00 0.01 -0.05 0.00 -0.01 -0.01 -0.01 20 6 -0.02 -0.02 0.00 0.01 0.09 -0.01 0.04 0.01 -0.01 21 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.04 0.05 22 6 0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 0.02 0.00 23 6 0.01 0.00 0.00 0.01 0.03 0.08 0.03 0.00 -0.02 24 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.04 -0.05 25 6 0.04 -0.01 0.02 0.02 0.02 -0.09 -0.04 0.00 0.00 26 6 0.02 -0.01 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.02 27 6 0.02 0.03 -0.02 0.04 0.04 -0.02 0.02 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6 -0.05 0.00 0.02 -0.01 -0.02 -0.06 -0.02 0.01 0.05 66 6 0.01 -0.01 -0.03 -0.01 0.03 0.07 -0.01 -0.03 -0.06 67 6 0.04 0.01 -0.02 0.02 -0.02 0.09 0.04 0.00 0.00 68 6 -0.04 0.00 -0.02 0.03 0.02 -0.07 -0.04 0.00 -0.04 69 6 0.02 -0.01 0.01 0.02 0.04 -0.03 -0.02 0.02 -0.01 70 6 0.04 -0.03 0.02 -0.01 -0.06 0.04 -0.02 0.00 0.00 71 6 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 72 6 0.00 -0.01 0.00 -0.01 0.05 0.00 0.03 -0.01 0.00 73 6 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.00 0.02 0.02 74 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 75 6 -0.03 0.01 0.04 0.02 0.03 0.06 0.02 -0.01 -0.03 76 6 0.00 0.00 0.01 -0.03 -0.03 -0.05 0.01 -0.01 -0.01 77 6 0.05 0.01 -0.01 -0.02 0.01 -0.05 0.01 0.00 -0.01 78 6 -0.05 0.01 -0.05 -0.04 -0.01 0.08 0.00 -0.01 0.04 79 6 -0.03 0.03 -0.02 -0.03 -0.04 0.03 0.00 0.02 -0.02 80 6 0.06 -0.02 0.02 0.05 0.04 -0.03 -0.01 0.00 0.00 81 6 0.02 -0.02 0.00 -0.03 -0.02 -0.01 0.01 -0.02 0.00 82 6 0.02 0.01 -0.01 0.02 -0.04 0.03 0.02 0.02 -0.01 83 6 -0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.01 -0.01 84 6 0.00 0.02 0.00 0.02 0.06 -0.01 -0.01 -0.05 -0.01 85 6 0.00 0.01 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 86 6 0.02 -0.02 -0.02 -0.02 -0.06 -0.03 -0.02 0.02 0.02 87 6 -0.02 -0.01 0.00 0.01 0.07 0.04 0.03 0.05 0.02 88 6 0.02 -0.02 -0.06 0.00 0.02 0.05 0.00 0.01 0.06 89 6 0.02 0.01 0.01 0.02 -0.03 -0.07 -0.04 -0.02 -0.03 90 6 0.02 -0.01 0.07 0.01 -0.01 0.03 -0.01 0.01 -0.07 91 6 -0.02 -0.01 0.01 -0.05 -0.05 0.04 -0.01 0.00 0.00 92 6 0.04 0.03 -0.02 -0.01 0.06 -0.04 0.02 0.00 0.00 93 6 0.03 -0.01 0.00 0.01 0.06 -0.01 0.00 0.08 0.01 94 6 -0.03 -0.03 0.01 0.01 -0.08 0.01 0.01 -0.02 0.00 95 6 0.00 0.02 0.01 -0.02 0.04 0.02 -0.02 -0.06 -0.03 96 6 -0.01 0.02 -0.05 0.00 0.00 -0.03 0.01 0.01 -0.02 97 6 -0.04 0.00 0.02 0.03 -0.02 0.07 0.04 0.00 -0.04 98 6 -0.02 -0.03 0.03 0.00 0.04 -0.04 -0.02 0.01 -0.01 99 6 -0.06 -0.04 0.09 0.04 0.02 -0.04 0.01 0.01 -0.01 100 6 -0.08 0.07 -0.09 -0.04 0.01 -0.01 -0.02 -0.02 0.02 101 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.03 -0.11 -0.01 102 6 0.02 -0.01 0.00 0.04 -0.01 0.00 -0.05 0.10 0.04 103 6 0.05 0.02 0.10 0.00 0.00 -0.01 -0.05 -0.01 -0.08 104 6 0.04 0.00 -0.09 -0.03 -0.01 0.06 -0.03 -0.01 0.10 105 6 0.02 -0.03 0.02 0.04 -0.04 0.02 -0.01 -0.06 0.03 106 6 0.03 0.05 -0.02 0.01 -0.01 0.00 0.03 0.05 -0.02 107 6 -0.02 0.06 0.06 0.01 -0.03 -0.02 0.04 -0.10 -0.10 108 6 -0.05 -0.04 -0.07 -0.01 0.00 0.00 0.05 0.08 0.12 109 6 -0.03 -0.01 0.01 -0.03 0.00 0.00 -0.02 -0.01 0.01 110 1 0.03 0.11 0.06 -0.11 -0.12 -0.08 -0.02 0.06 -0.01 111 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 112 1 -0.10 0.24 -0.03 0.01 0.01 -0.01 -0.07 0.13 -0.06 113 6 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.03 -0.02 0.00 114 1 -0.08 0.09 0.08 -0.02 0.03 0.03 0.00 -0.01 -0.09 115 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 116 1 -0.02 0.03 0.02 0.08 -0.07 0.15 -0.11 0.10 -0.20 117 6 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.04 0.00 0.00 118 1 0.05 0.13 -0.09 -0.12 -0.16 0.18 0.02 0.08 -0.09 119 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.03 0.01 0.02 120 1 -0.13 0.27 0.02 0.02 -0.08 0.00 -0.08 0.25 -0.02 121 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 122 1 0.04 0.09 0.03 -0.02 -0.06 -0.01 0.01 -0.02 -0.06 123 6 0.03 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 124 1 -0.03 0.08 0.13 0.06 -0.04 -0.15 0.05 0.03 -0.07 125 6 0.03 -0.02 -0.01 0.00 0.00 0.01 0.03 -0.01 -0.01 126 1 -0.01 0.06 -0.09 -0.08 0.00 -0.12 -0.10 0.06 -0.27 127 6 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 0.00 0.01 128 1 0.13 0.17 -0.07 0.11 0.16 -0.10 0.05 0.13 -0.09 129 6 0.03 0.02 0.01 0.00 0.00 -0.01 -0.03 -0.01 -0.01 130 1 -0.01 -0.06 0.09 -0.08 0.00 0.12 0.10 0.06 -0.27 131 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.01 0.02 132 1 -0.13 -0.27 -0.02 0.02 0.08 0.00 0.08 0.25 -0.02 133 6 0.02 0.01 0.01 0.01 0.00 0.00 0.03 0.00 0.01 134 1 0.13 -0.17 0.07 0.11 -0.16 0.10 -0.05 0.13 -0.09 135 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 136 1 0.05 -0.13 0.09 -0.12 0.16 -0.18 -0.02 0.08 -0.09 137 6 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 138 1 -0.10 -0.25 0.03 0.01 -0.01 0.01 0.07 0.13 -0.06 139 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 140 1 -0.02 -0.03 -0.02 0.08 0.07 -0.15 0.11 0.10 -0.20 141 6 -0.03 0.01 -0.01 -0.03 0.00 0.00 0.02 -0.01 0.01 142 1 0.03 -0.11 -0.06 -0.11 0.12 0.08 0.02 0.06 -0.01 143 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.03 -0.02 0.00 144 1 -0.08 -0.09 -0.08 -0.02 -0.03 -0.03 0.00 -0.01 -0.09 145 6 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 146 1 -0.03 -0.08 -0.13 0.06 0.04 0.15 -0.05 0.03 -0.07 147 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 148 1 0.04 -0.09 -0.03 -0.02 0.06 0.01 0.00 -0.02 -0.06 149 6 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 150 6 0.06 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.01 151 1 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.05 152 1 -0.15 0.00 0.00 -0.21 0.00 0.00 0.00 -0.02 0.03 298 299 300 A A A Frequencies -- 1273.7553 1281.1155 1285.2623 Red. masses -- 5.5583 3.9808 3.8786 Frc consts -- 5.3133 3.8495 3.7749 IR Inten -- 31.3496 3.6065 13.5565 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.13 0.04 -0.01 0.02 0.03 0.00 0.00 2 6 -0.02 0.06 -0.04 -0.06 0.00 0.01 -0.02 -0.05 0.02 3 6 0.05 0.09 -0.11 -0.05 0.01 0.00 0.02 0.00 0.00 4 6 -0.01 0.02 0.00 0.03 0.02 0.00 0.00 0.04 0.01 5 6 -0.01 -0.09 0.02 -0.03 -0.06 0.01 -0.01 0.04 -0.02 6 6 0.02 0.00 0.00 -0.05 -0.01 0.00 0.03 0.01 0.01 7 6 -0.02 -0.01 0.00 -0.05 0.00 0.00 -0.02 -0.05 -0.01 8 6 -0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.04 9 6 -0.04 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.01 10 6 0.00 0.03 -0.05 -0.02 0.00 0.00 0.00 -0.02 0.03 11 6 0.03 0.00 -0.02 0.01 0.00 0.04 -0.01 0.00 0.03 12 6 -0.02 0.03 0.02 -0.03 -0.02 -0.02 0.02 0.01 0.01 13 6 0.00 -0.02 -0.08 0.00 0.01 0.03 0.00 0.00 0.03 14 6 0.03 -0.01 -0.01 0.00 0.00 -0.01 0.05 -0.01 -0.01 15 6 -0.03 0.02 -0.02 0.00 0.02 -0.07 0.00 0.03 -0.03 16 6 -0.02 -0.01 0.06 0.06 -0.01 0.02 -0.02 0.00 -0.04 17 6 0.03 -0.04 0.02 0.04 -0.04 0.02 0.05 -0.01 0.00 18 6 -0.03 -0.02 0.03 0.04 0.04 -0.04 -0.01 -0.02 0.03 19 6 -0.02 0.01 0.00 -0.01 0.04 0.00 -0.04 -0.05 0.00 20 6 0.00 0.06 -0.01 0.03 -0.01 0.00 0.02 0.03 -0.01 21 6 0.00 0.00 -0.01 0.08 0.00 0.00 0.00 0.03 0.03 22 6 0.03 -0.02 -0.01 0.01 0.04 0.02 -0.01 0.02 0.00 23 6 0.01 0.00 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.04 24 6 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 25 6 0.02 -0.02 0.04 0.02 0.00 0.03 -0.02 0.00 0.00 26 6 -0.03 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 0.03 27 6 -0.06 -0.10 0.05 0.05 0.04 -0.02 0.01 -0.02 0.01 28 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.04 0.01 29 6 -0.04 0.11 -0.03 0.02 -0.04 0.01 0.01 0.05 -0.01 30 6 -0.01 0.01 0.01 0.03 -0.02 -0.01 -0.01 -0.02 -0.03 31 6 -0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.02 -0.06 -0.02 32 6 -0.01 0.01 0.04 -0.02 0.02 0.04 0.03 0.00 -0.01 33 6 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.05 34 6 -0.01 0.01 -0.01 -0.04 -0.01 0.03 -0.06 -0.03 0.03 35 6 0.04 0.01 -0.04 -0.08 -0.01 0.03 0.05 0.00 0.00 36 6 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 0.07 -0.03 37 6 -0.01 -0.02 0.02 -0.01 0.00 0.00 -0.03 0.00 -0.01 38 6 0.02 0.01 0.00 -0.01 -0.04 0.00 0.04 -0.05 0.00 39 6 0.00 -0.02 0.01 -0.05 0.00 0.00 0.00 -0.03 0.02 40 6 -0.02 0.00 0.00 -0.05 0.01 0.00 -0.02 0.01 0.01 41 6 -0.03 -0.02 -0.01 0.01 -0.04 -0.02 0.01 0.03 0.00 42 6 -0.03 0.00 -0.04 0.02 -0.02 -0.04 0.02 0.00 0.04 43 6 0.04 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.01 44 6 -0.01 0.02 0.08 -0.01 0.01 0.05 0.02 0.01 0.05 45 6 0.00 0.02 -0.05 -0.03 0.01 -0.04 0.00 0.04 -0.06 46 6 -0.05 0.00 -0.07 -0.02 0.00 -0.04 0.02 0.00 -0.06 47 6 0.03 0.05 -0.02 -0.03 -0.04 0.03 -0.01 -0.04 0.01 48 6 0.01 -0.03 0.03 0.03 0.01 0.00 -0.01 -0.06 0.08 49 6 -0.04 -0.02 0.00 0.02 0.06 0.00 0.02 0.02 0.01 50 6 0.04 -0.05 0.02 -0.03 -0.03 0.00 0.01 0.05 -0.02 51 6 0.03 -0.02 -0.02 -0.01 -0.05 -0.03 -0.02 0.00 0.01 52 6 0.00 0.02 0.01 0.03 0.02 0.02 0.05 -0.02 0.00 53 6 -0.02 0.01 0.01 0.00 -0.01 -0.04 -0.06 -0.03 -0.04 54 6 0.01 0.01 -0.01 -0.04 0.01 -0.03 0.06 -0.03 0.03 55 6 -0.03 -0.04 0.02 0.04 0.04 -0.02 -0.05 -0.01 0.00 56 6 0.01 -0.02 0.02 -0.01 0.00 0.00 0.03 0.00 -0.01 57 6 0.01 0.02 0.00 0.03 -0.02 0.00 0.00 0.04 0.01 58 6 0.00 0.06 -0.01 0.03 0.01 0.00 -0.03 0.03 -0.01 59 6 0.01 0.00 0.00 0.04 0.03 0.03 0.00 -0.06 -0.06 60 6 0.02 -0.01 0.00 -0.05 0.00 0.00 0.02 -0.05 -0.01 61 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.05 0.06 62 6 0.05 -0.08 -0.01 -0.02 0.00 0.00 0.02 0.03 0.00 63 6 -0.01 0.00 0.00 0.04 -0.03 -0.03 0.00 -0.06 -0.06 64 6 0.01 0.08 0.03 0.07 0.07 0.02 0.02 -0.02 -0.01 65 6 0.03 0.00 -0.04 0.02 0.02 0.04 -0.01 0.00 0.03 66 6 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.05 0.06 67 6 -0.02 -0.02 0.04 0.02 0.00 -0.03 0.01 0.00 0.00 68 6 0.02 0.00 0.04 0.00 -0.01 0.04 -0.01 0.00 -0.04 69 6 0.02 -0.02 0.01 0.00 -0.02 0.02 -0.01 0.03 -0.01 70 6 -0.03 0.03 -0.04 0.00 0.03 -0.03 0.02 0.00 0.00 71 6 0.00 0.05 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 72 6 0.00 0.02 -0.01 0.01 -0.02 0.00 -0.05 -0.04 0.01 73 6 -0.03 -0.02 -0.02 -0.01 0.05 0.03 0.02 0.00 0.01 74 6 0.00 -0.03 -0.01 -0.05 0.00 0.00 0.00 0.06 0.02 75 6 0.01 0.01 0.04 -0.02 -0.02 -0.04 -0.03 0.00 0.00 76 6 0.02 0.01 0.01 0.00 0.01 0.04 0.07 -0.03 -0.03 77 6 0.03 0.02 -0.02 0.00 -0.02 0.07 0.01 0.03 -0.03 78 6 -0.04 0.01 -0.04 -0.08 0.01 -0.03 -0.05 0.00 0.00 79 6 0.02 0.06 -0.04 -0.06 0.00 -0.01 0.02 -0.05 0.02 80 6 0.03 -0.02 0.03 0.04 -0.04 0.04 0.01 -0.02 0.04 81 6 0.01 -0.09 0.02 -0.03 0.06 -0.01 0.01 0.04 -0.02 82 6 -0.02 -0.02 0.01 0.00 0.02 -0.02 0.01 0.02 -0.01 83 6 0.00 -0.04 0.05 -0.01 0.00 0.00 0.00 0.02 -0.03 84 6 0.04 -0.02 0.00 0.02 -0.06 0.00 -0.01 0.02 0.01 85 6 0.00 0.02 -0.01 0.01 0.02 0.00 0.05 -0.04 0.01 86 6 0.01 0.01 0.01 0.03 0.02 0.01 0.01 -0.02 -0.03 87 6 0.00 0.02 0.01 0.03 -0.02 -0.02 -0.04 -0.02 0.00 88 6 0.00 -0.02 -0.08 0.00 -0.01 -0.03 0.01 0.00 0.03 89 6 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 0.04 0.05 90 6 0.02 -0.01 0.06 0.06 0.01 -0.02 0.02 0.00 -0.04 91 6 -0.03 0.05 -0.02 -0.03 0.04 -0.03 0.01 -0.03 0.01 92 6 0.03 0.03 -0.04 0.00 -0.03 0.03 -0.03 0.00 0.00 93 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.01 94 6 -0.04 -0.05 0.02 -0.03 0.03 0.00 -0.01 0.05 -0.02 95 6 0.01 -0.02 -0.01 -0.02 -0.02 -0.01 0.02 -0.06 -0.02 96 6 0.00 0.02 -0.05 -0.03 -0.01 0.04 0.00 0.04 -0.06 97 6 -0.02 0.00 0.04 0.00 0.01 -0.04 0.01 0.00 -0.04 98 6 -0.01 -0.03 0.03 0.03 -0.01 0.00 0.01 -0.06 0.08 99 6 -0.04 -0.06 0.13 0.04 0.01 -0.02 -0.03 0.00 0.01 100 6 -0.05 0.09 -0.11 -0.05 -0.01 0.00 -0.02 0.00 0.00 101 6 -0.05 -0.08 -0.01 -0.02 0.00 0.00 -0.02 0.04 0.00 102 6 -0.01 0.08 0.03 0.07 -0.07 -0.02 -0.02 -0.02 -0.01 103 6 0.01 0.02 0.08 -0.01 -0.01 -0.05 -0.03 0.01 0.05 104 6 0.05 0.00 -0.07 -0.02 0.00 0.04 -0.02 0.00 -0.06 105 6 0.06 -0.10 0.05 0.05 -0.04 0.02 -0.01 -0.02 0.01 106 6 0.04 0.11 -0.03 0.02 0.04 -0.01 -0.02 0.04 -0.01 107 6 0.02 0.03 0.02 -0.03 0.02 0.02 -0.02 0.01 0.01 108 6 -0.03 -0.01 -0.01 0.00 0.00 0.01 -0.04 -0.01 -0.01 109 6 0.03 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 110 1 -0.05 -0.09 -0.09 -0.20 -0.25 -0.21 -0.12 -0.19 -0.14 111 6 -0.04 -0.01 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 112 1 0.05 -0.21 0.00 0.08 -0.11 0.03 -0.06 0.10 -0.02 113 6 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 114 1 0.10 -0.12 -0.20 0.05 -0.07 -0.13 -0.09 0.07 0.15 115 6 0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 116 1 0.02 -0.01 -0.07 0.05 -0.03 0.09 -0.10 0.05 -0.17 117 6 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 118 1 0.05 -0.02 -0.05 -0.11 -0.13 0.14 -0.11 -0.16 0.15 119 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 0.00 120 1 0.09 -0.18 -0.04 -0.04 0.09 0.01 -0.04 0.05 -0.01 121 6 0.04 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 122 1 -0.03 -0.13 -0.07 0.09 0.15 0.07 -0.09 -0.18 -0.08 123 6 -0.04 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.01 124 1 0.08 -0.09 -0.24 0.01 -0.02 -0.03 -0.11 0.03 0.16 125 6 0.00 0.01 0.01 -0.03 0.00 0.01 -0.01 0.00 -0.01 126 1 -0.02 -0.05 -0.01 -0.09 0.01 -0.09 -0.07 0.00 -0.11 127 6 -0.02 0.02 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 128 1 0.00 0.04 -0.09 0.12 0.13 -0.09 -0.08 -0.13 0.08 129 6 0.00 0.01 0.01 -0.03 0.00 -0.01 0.01 0.00 -0.01 130 1 0.02 -0.05 -0.01 -0.09 -0.01 0.09 0.08 0.00 -0.12 131 6 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.00 132 1 -0.09 -0.18 -0.04 -0.04 -0.08 -0.01 0.05 0.07 0.00 133 6 0.02 0.02 0.01 0.04 0.00 0.01 0.00 -0.01 0.00 134 1 0.00 0.04 -0.09 0.12 -0.13 0.09 0.09 -0.15 0.09 135 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 136 1 -0.05 -0.02 -0.05 -0.11 0.13 -0.14 0.10 -0.15 0.15 137 6 0.04 -0.01 0.02 0.01 0.00 0.00 0.01 0.01 0.00 138 1 -0.05 -0.21 0.00 0.08 0.12 -0.03 0.05 0.08 -0.01 139 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 140 1 -0.02 -0.01 -0.07 0.05 0.03 -0.09 0.09 0.04 -0.16 141 6 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 142 1 0.05 -0.09 -0.09 -0.20 0.25 0.21 0.13 -0.19 -0.14 143 6 0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 0.01 144 1 -0.10 -0.12 -0.20 0.05 0.07 0.13 0.10 0.08 0.16 145 6 0.04 0.01 -0.01 0.00 0.00 0.01 0.02 0.00 0.01 146 1 -0.08 -0.09 -0.24 0.01 0.02 0.03 0.10 0.03 0.14 147 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 148 1 0.03 -0.13 -0.07 0.09 -0.15 -0.07 0.09 -0.17 -0.08 149 6 0.00 0.01 0.01 0.04 0.00 0.00 0.00 0.02 0.04 150 6 0.00 0.00 -0.01 0.13 0.00 0.00 0.00 0.02 -0.04 151 1 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 0.15 0.05 152 1 0.00 0.00 -0.01 -0.18 0.00 0.00 0.00 0.05 -0.03 301 302 303 A A A Frequencies -- 1285.3052 1286.5990 1289.6922 Red. masses -- 3.1675 3.8725 4.5138 Frc consts -- 3.0830 3.7768 4.4235 IR Inten -- 0.2422 5.0262 0.0474 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 -0.06 0.00 -0.01 0.06 -0.02 0.04 2 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.05 -0.03 3 6 0.04 0.04 -0.05 -0.01 0.02 -0.02 -0.05 0.00 0.00 4 6 0.03 -0.02 0.00 0.03 0.02 0.00 0.05 -0.04 -0.01 5 6 -0.04 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 6 6 -0.02 0.02 0.02 0.00 0.02 0.01 -0.05 -0.01 -0.02 7 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.06 0.03 0.01 8 6 0.01 -0.01 -0.02 0.01 0.00 -0.04 -0.02 -0.01 0.01 9 6 -0.05 -0.01 -0.02 0.05 0.00 0.02 -0.02 0.03 0.04 10 6 -0.07 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 11 6 0.00 0.01 -0.02 0.02 0.00 0.04 0.00 0.01 -0.06 12 6 0.00 -0.02 -0.02 0.06 0.04 0.04 0.08 0.02 0.02 13 6 -0.04 0.00 0.00 -0.04 -0.01 -0.05 -0.02 -0.01 0.00 14 6 -0.05 0.03 0.04 -0.07 0.00 0.00 0.03 0.00 0.00 15 6 -0.02 0.01 -0.01 0.06 -0.01 0.01 -0.03 0.00 -0.01 16 6 0.00 0.00 0.02 -0.02 0.01 0.04 0.02 0.00 -0.04 17 6 -0.01 -0.01 0.00 -0.07 0.00 -0.01 0.01 -0.04 0.03 18 6 -0.03 -0.01 0.01 0.04 -0.01 0.01 0.03 0.00 0.00 19 6 -0.01 0.00 0.00 -0.02 -0.03 0.01 -0.02 0.07 0.01 20 6 0.04 0.00 0.00 -0.02 0.02 -0.01 -0.04 0.00 -0.01 21 6 0.02 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 22 6 0.00 0.03 0.01 0.00 -0.03 -0.01 -0.02 -0.05 -0.01 23 6 0.01 0.01 0.02 0.01 0.00 0.04 -0.02 0.01 -0.01 24 6 0.06 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 25 6 0.05 -0.01 0.03 0.02 0.01 -0.01 -0.03 0.01 -0.03 26 6 0.00 -0.01 0.03 0.02 0.00 -0.04 0.00 -0.01 0.06 27 6 -0.03 -0.01 0.01 0.04 -0.03 0.01 -0.01 -0.01 0.00 28 6 0.04 0.01 0.00 -0.02 0.01 0.01 0.02 0.06 0.01 29 6 0.04 -0.03 0.01 0.00 0.04 -0.01 0.09 -0.03 0.01 30 6 0.00 -0.01 0.00 -0.03 -0.02 -0.02 -0.06 -0.03 -0.03 31 6 0.02 -0.02 -0.01 0.05 -0.03 -0.01 0.01 -0.05 -0.01 32 6 0.03 0.00 0.01 0.03 0.02 0.07 0.06 0.01 -0.01 33 6 0.04 -0.01 -0.03 0.04 -0.01 -0.02 -0.03 0.02 0.03 34 6 0.00 0.00 0.00 -0.04 0.01 -0.01 0.00 0.01 -0.03 35 6 0.01 0.00 -0.02 -0.03 0.00 -0.05 -0.01 -0.01 0.05 36 6 0.01 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.02 -0.01 38 6 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.02 -0.07 -0.01 39 6 -0.05 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 40 6 -0.02 -0.02 -0.02 0.00 -0.02 -0.01 -0.05 0.01 0.02 41 6 0.00 -0.03 -0.01 0.00 0.03 0.01 -0.02 0.05 0.01 42 6 -0.04 -0.01 -0.03 -0.02 0.00 -0.03 0.05 0.00 0.02 43 6 -0.05 0.01 0.02 0.05 0.00 -0.02 -0.02 -0.03 -0.04 44 6 0.06 -0.01 -0.04 0.02 0.00 -0.02 -0.07 0.00 0.02 45 6 -0.04 -0.01 0.02 0.02 0.03 -0.04 0.01 0.01 -0.02 46 6 -0.04 0.00 -0.01 0.08 0.00 0.04 0.02 0.00 0.01 47 6 0.02 0.02 -0.02 -0.03 -0.02 0.01 -0.01 -0.02 0.01 48 6 -0.04 0.01 -0.02 0.00 -0.03 0.05 -0.03 0.02 -0.02 49 6 -0.05 -0.01 0.00 0.03 0.02 0.00 0.01 -0.05 -0.01 50 6 -0.03 0.03 0.00 -0.01 0.01 -0.01 -0.06 0.03 -0.01 51 6 -0.01 0.02 0.01 0.01 -0.03 -0.02 0.02 0.04 0.05 52 6 -0.03 0.01 0.01 -0.05 0.03 0.02 0.03 0.04 0.01 53 6 -0.01 0.01 0.02 -0.01 0.02 0.01 0.00 -0.04 -0.05 54 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 -0.01 0.03 55 6 -0.01 0.01 0.00 -0.07 0.00 0.01 0.01 0.04 -0.03 56 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.02 0.01 57 6 0.03 0.02 0.00 0.03 -0.02 0.00 0.05 0.04 0.01 58 6 0.04 0.00 0.00 -0.02 -0.02 0.01 -0.04 0.00 0.01 59 6 0.02 0.02 0.02 0.00 0.02 0.02 0.00 -0.02 -0.03 60 6 0.00 0.01 0.01 0.00 0.00 0.00 0.06 -0.03 -0.01 61 6 0.05 -0.02 -0.02 -0.02 0.00 0.01 -0.01 0.04 0.05 62 6 -0.04 0.06 0.01 -0.03 0.01 0.00 -0.05 0.00 0.00 63 6 0.02 -0.03 -0.03 0.00 -0.02 -0.02 0.00 0.02 0.03 64 6 0.01 -0.03 -0.01 0.02 0.01 0.00 -0.06 -0.01 0.00 65 6 -0.04 0.01 0.04 -0.02 0.00 0.03 0.05 0.00 -0.02 66 6 0.05 0.02 0.02 -0.02 0.00 -0.01 -0.01 -0.04 -0.05 67 6 0.05 0.01 -0.03 0.02 -0.01 0.01 -0.03 -0.01 0.03 68 6 0.02 -0.01 0.02 -0.07 0.00 -0.04 0.00 0.00 0.02 69 6 0.00 -0.03 0.02 0.01 0.01 0.00 0.01 0.05 -0.03 70 6 0.04 -0.01 0.02 0.03 0.02 -0.03 0.05 -0.02 0.02 71 6 0.06 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 72 6 0.00 -0.02 0.00 0.00 -0.06 0.01 0.02 -0.03 0.01 73 6 -0.01 -0.02 -0.01 0.01 0.03 0.02 0.02 -0.04 -0.05 74 6 0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 75 6 0.03 0.00 -0.01 0.03 -0.02 -0.07 0.06 -0.01 0.01 76 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.04 0.05 77 6 -0.02 -0.01 0.01 0.06 0.00 -0.01 -0.03 0.00 0.01 78 6 0.00 0.00 0.02 -0.03 0.00 0.05 -0.01 0.01 -0.05 79 6 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.02 -0.05 0.03 80 6 -0.03 0.01 -0.01 0.04 0.01 -0.01 0.03 0.00 0.00 81 6 -0.04 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 82 6 0.00 0.03 -0.03 0.01 -0.02 0.00 0.01 -0.05 0.03 83 6 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 84 6 -0.05 0.01 0.00 0.03 -0.02 0.00 0.01 0.05 0.01 85 6 0.00 0.02 0.00 0.00 0.06 -0.01 0.02 0.03 -0.01 86 6 0.00 0.01 0.00 -0.03 0.02 0.02 -0.06 0.03 0.03 87 6 -0.04 -0.01 -0.01 -0.05 -0.03 -0.02 0.03 -0.04 -0.01 88 6 -0.04 0.00 0.01 -0.04 0.01 0.05 -0.02 0.01 0.00 89 6 0.04 0.02 0.03 0.04 0.01 0.02 -0.03 -0.02 -0.03 90 6 0.00 0.00 -0.02 -0.02 -0.01 -0.04 0.02 0.00 0.04 91 6 0.02 -0.02 0.02 -0.03 0.02 -0.01 -0.01 0.02 -0.01 92 6 0.04 0.01 -0.02 0.03 -0.02 0.03 0.05 0.02 -0.02 93 6 0.04 -0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.06 -0.01 94 6 -0.03 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.03 0.01 95 6 0.02 0.02 0.01 0.05 0.03 0.01 0.01 0.05 0.01 96 6 -0.04 0.02 -0.03 0.02 -0.03 0.04 0.01 -0.01 0.02 97 6 0.02 0.01 -0.03 -0.07 0.00 0.04 0.00 0.00 -0.02 98 6 -0.04 -0.02 0.02 0.00 0.03 -0.05 -0.03 -0.02 0.02 99 6 0.02 0.03 -0.05 -0.06 0.00 0.01 0.06 0.02 -0.04 100 6 0.04 -0.04 0.05 -0.01 -0.02 0.02 -0.05 0.00 0.00 101 6 -0.05 -0.06 -0.01 -0.03 -0.01 0.00 -0.05 0.00 0.00 102 6 0.01 0.03 0.01 0.02 -0.01 0.00 -0.06 0.01 0.00 103 6 0.06 0.01 0.04 0.02 0.00 0.02 -0.07 0.00 -0.02 104 6 -0.04 0.00 0.01 0.08 0.00 -0.04 0.02 0.00 -0.01 105 6 -0.03 0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 0.00 106 6 0.04 0.04 -0.01 0.00 -0.04 0.01 0.09 0.03 -0.01 107 6 0.00 0.02 0.02 0.06 -0.04 -0.04 0.08 -0.02 -0.02 108 6 -0.05 -0.03 -0.04 -0.06 0.00 0.00 0.03 0.00 0.00 109 6 -0.02 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 0.00 110 1 -0.01 0.02 0.01 -0.05 -0.05 -0.05 0.10 0.08 0.09 111 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 112 1 0.13 -0.24 0.04 0.07 -0.12 0.03 0.08 -0.11 0.03 113 6 -0.02 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 0.00 114 1 -0.16 0.12 0.21 -0.02 0.02 0.01 0.14 -0.11 -0.16 115 6 0.02 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 116 1 0.09 -0.04 0.10 -0.18 0.11 -0.26 -0.05 0.03 -0.08 117 6 0.02 0.00 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.01 118 1 0.08 0.06 -0.06 -0.05 -0.01 0.03 0.06 0.07 -0.07 119 6 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.04 0.00 -0.01 120 1 -0.11 0.17 0.00 0.05 -0.12 0.00 -0.17 0.20 0.03 121 6 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.04 0.00 -0.01 122 1 0.00 0.03 0.02 -0.17 -0.26 -0.11 -0.14 -0.16 -0.05 123 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.01 0.01 124 1 0.14 -0.06 -0.23 0.14 -0.04 -0.18 0.00 -0.03 -0.04 125 6 0.01 0.00 0.00 0.03 -0.01 0.01 -0.02 0.00 0.01 126 1 -0.07 0.02 -0.14 0.11 -0.01 0.15 -0.14 0.01 -0.20 127 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 128 1 -0.12 -0.19 0.12 -0.01 -0.01 0.02 0.11 0.14 -0.08 129 6 0.01 0.00 0.00 0.03 0.01 -0.01 -0.02 0.00 -0.01 130 1 -0.06 -0.02 0.13 0.11 0.01 -0.15 -0.14 -0.01 0.20 131 6 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.04 0.00 0.01 132 1 -0.11 -0.17 0.00 0.05 0.12 0.00 -0.17 -0.20 -0.03 133 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 0.00 134 1 -0.11 0.18 -0.12 -0.01 0.01 -0.02 0.11 -0.14 0.08 135 6 0.02 0.00 -0.01 -0.03 0.01 0.00 0.00 0.01 -0.01 136 1 0.08 -0.07 0.07 -0.05 0.01 -0.03 0.06 -0.07 0.07 137 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 138 1 0.14 0.24 -0.04 0.07 0.12 -0.03 0.08 0.11 -0.03 139 6 0.02 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 140 1 0.09 0.04 -0.11 -0.18 -0.11 0.26 -0.05 -0.03 0.07 141 6 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.00 142 1 0.00 -0.03 -0.02 -0.05 0.05 0.05 0.10 -0.08 -0.09 143 6 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.00 144 1 -0.15 -0.11 -0.20 -0.02 -0.02 -0.01 0.14 0.11 0.16 145 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 -0.01 -0.01 146 1 0.14 0.07 0.24 0.14 0.04 0.18 0.00 0.03 0.04 147 6 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.04 0.00 0.01 148 1 0.00 -0.04 -0.02 -0.17 0.26 0.11 -0.14 0.16 0.05 149 6 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 150 6 0.01 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 151 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 152 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 304 305 306 A A A Frequencies -- 1296.9763 1299.5601 1299.9935 Red. masses -- 3.1379 5.2124 3.0547 Frc consts -- 3.1100 5.1866 3.0416 IR Inten -- 8.3303 19.7850 0.6364 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.07 -0.03 -0.02 0.05 -0.04 0.01 -0.03 2 6 0.00 0.01 -0.01 0.02 0.07 -0.03 0.00 0.00 0.00 3 6 0.05 0.05 -0.07 -0.01 0.03 -0.04 0.01 -0.01 0.02 4 6 0.04 0.00 0.00 0.01 -0.03 -0.01 -0.05 0.02 0.00 5 6 0.00 -0.01 0.00 0.01 -0.08 0.03 0.01 -0.02 0.00 6 6 -0.01 0.00 0.00 -0.02 0.05 0.05 0.02 -0.02 -0.01 7 6 0.04 0.03 0.01 0.01 0.02 0.00 -0.04 -0.01 0.00 8 6 0.00 0.00 0.00 0.01 -0.02 -0.08 -0.04 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 -0.04 -0.05 -0.02 -0.01 -0.02 10 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 11 6 0.00 0.00 0.01 0.00 0.00 0.07 -0.04 0.00 0.00 12 6 -0.04 -0.05 -0.04 -0.02 0.04 0.04 0.02 -0.02 -0.01 13 6 -0.02 0.01 0.01 0.01 -0.01 -0.08 -0.01 0.01 0.02 14 6 -0.04 0.03 0.04 -0.01 -0.03 -0.04 -0.04 0.02 0.02 15 6 -0.05 0.01 -0.02 0.02 -0.03 0.04 0.02 -0.01 0.01 16 6 0.02 -0.01 0.02 0.01 0.00 0.07 -0.01 0.00 -0.02 17 6 0.02 -0.02 0.02 -0.02 0.05 -0.02 0.00 0.01 -0.01 18 6 -0.05 0.00 0.00 0.00 0.02 -0.04 0.01 0.00 0.00 19 6 -0.03 0.00 0.00 0.01 -0.06 -0.01 0.02 0.00 0.00 20 6 -0.02 -0.02 0.00 -0.02 -0.04 0.02 0.02 0.01 0.00 21 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.02 22 6 -0.02 0.00 0.00 0.00 0.04 0.01 0.03 -0.01 0.00 23 6 0.00 0.00 0.00 0.01 0.02 0.08 0.04 0.00 0.00 24 6 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.02 25 6 0.00 -0.01 0.01 -0.02 0.03 -0.06 0.02 0.00 0.02 26 6 0.00 0.00 0.01 0.00 0.00 -0.07 0.04 0.00 0.00 27 6 0.06 0.06 -0.03 0.00 0.06 -0.03 0.03 0.06 -0.03 28 6 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.01 -0.02 0.00 29 6 0.02 -0.05 0.01 -0.01 -0.06 0.02 0.06 -0.07 0.02 30 6 0.05 0.01 0.01 0.01 0.02 0.03 0.01 0.00 0.00 31 6 -0.02 -0.01 0.00 0.01 0.07 0.02 0.00 0.01 0.00 32 6 0.00 -0.01 -0.02 -0.03 -0.01 -0.06 0.00 0.00 0.00 33 6 0.05 -0.01 -0.01 0.01 -0.03 -0.03 0.02 -0.01 -0.01 34 6 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 35 6 0.01 0.00 0.00 -0.01 0.00 0.07 0.00 0.00 0.00 36 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 37 6 0.04 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.00 0.00 38 6 0.03 0.00 0.00 0.01 0.06 0.01 -0.02 0.00 0.00 39 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 40 6 0.01 0.00 0.00 -0.02 -0.05 -0.05 -0.02 -0.02 -0.01 41 6 0.02 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.01 0.00 42 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.06 0.00 -0.02 43 6 0.00 0.00 0.00 -0.03 0.04 0.05 0.02 -0.01 -0.02 44 6 -0.03 0.00 0.02 0.00 -0.01 -0.07 -0.05 0.01 0.09 45 6 0.00 0.00 0.00 0.01 -0.03 0.06 -0.01 0.00 -0.02 46 6 0.03 0.00 0.00 0.00 0.00 0.08 -0.05 0.00 -0.09 47 6 -0.05 -0.03 0.02 0.01 0.02 0.00 -0.04 -0.01 0.00 48 6 0.01 0.02 -0.01 0.01 0.04 -0.05 0.00 0.00 0.00 49 6 0.02 0.03 0.00 -0.03 -0.06 -0.01 0.02 0.01 0.00 50 6 -0.03 0.00 0.00 0.01 -0.01 0.01 -0.05 0.02 -0.01 51 6 -0.05 0.01 0.01 0.00 0.03 0.03 -0.02 0.00 0.00 52 6 -0.01 0.02 0.01 -0.02 0.06 0.02 -0.01 0.01 0.01 53 6 -0.05 -0.01 -0.02 0.01 -0.02 -0.03 -0.01 0.00 0.00 54 6 -0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 55 6 -0.02 -0.02 0.02 -0.02 -0.05 0.02 0.00 0.01 -0.01 56 6 -0.04 -0.01 0.01 0.02 -0.01 0.02 0.02 0.00 0.00 57 6 -0.04 0.00 0.00 0.01 0.03 0.01 0.05 0.02 0.00 58 6 0.02 -0.02 0.00 -0.02 0.04 -0.02 -0.02 0.01 0.00 59 6 0.01 -0.03 -0.02 0.01 -0.05 -0.05 0.00 0.00 0.00 60 6 -0.04 0.03 0.01 0.01 -0.02 0.00 0.04 -0.01 0.00 61 6 0.00 0.00 0.00 0.01 0.04 0.06 0.01 0.01 0.02 62 6 -0.01 0.05 0.01 -0.02 -0.06 -0.01 0.06 -0.07 -0.01 63 6 -0.01 -0.03 -0.02 0.01 0.05 0.05 0.00 0.00 0.00 64 6 -0.06 -0.04 -0.01 0.00 0.06 0.02 0.03 0.06 0.02 65 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.06 0.00 -0.02 66 6 0.00 0.00 0.00 0.01 -0.04 -0.06 -0.01 0.01 0.02 67 6 0.00 -0.01 0.01 -0.02 -0.03 0.06 -0.02 0.00 0.02 68 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.06 0.00 0.02 69 6 0.02 0.00 0.00 0.00 0.05 -0.03 0.03 -0.01 0.01 70 6 0.01 0.01 -0.01 -0.02 0.04 -0.06 0.02 -0.02 0.01 71 6 0.00 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 72 6 0.02 -0.01 0.00 0.01 -0.07 0.02 0.02 0.00 0.00 73 6 0.05 0.01 0.01 0.00 -0.03 -0.03 0.02 0.00 0.00 74 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 75 6 0.00 -0.01 -0.02 -0.03 0.01 0.06 0.00 0.00 0.00 76 6 0.05 -0.01 -0.02 0.01 0.02 0.03 0.01 0.00 0.00 77 6 0.05 0.01 -0.02 0.02 0.03 -0.04 -0.02 -0.01 0.01 78 6 -0.01 0.00 0.00 -0.01 0.00 -0.07 0.00 0.00 0.00 79 6 0.00 0.01 -0.01 0.02 -0.07 0.03 0.00 0.00 0.00 80 6 0.05 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.00 81 6 0.00 -0.01 0.00 0.01 0.08 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-0.07 -0.01 -0.03 0.04 -0.01 -0.01 0.02 101 6 0.01 0.05 0.01 -0.02 0.06 0.01 -0.06 -0.07 -0.01 102 6 0.06 -0.04 -0.01 0.00 -0.06 -0.02 -0.03 0.06 0.02 103 6 0.03 0.00 0.02 0.00 0.01 0.07 0.05 0.01 0.09 104 6 -0.03 0.00 0.00 0.00 0.00 -0.07 0.05 0.00 -0.09 105 6 -0.06 0.06 -0.03 0.00 -0.06 0.03 -0.03 0.06 -0.03 106 6 -0.02 -0.05 0.01 -0.01 0.06 -0.02 -0.06 -0.07 0.02 107 6 0.04 -0.05 -0.04 -0.02 -0.04 -0.04 -0.02 -0.02 -0.01 108 6 0.04 0.03 0.04 -0.01 0.03 0.04 0.04 0.02 0.03 109 6 0.03 0.01 0.00 -0.01 0.01 0.02 0.02 0.00 0.00 110 1 0.09 0.07 0.08 0.06 0.14 0.09 -0.10 -0.18 -0.13 111 6 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 112 1 0.08 -0.19 0.03 0.08 -0.17 0.02 -0.12 0.20 -0.05 113 6 0.02 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 114 1 0.03 -0.02 0.00 0.04 -0.05 -0.12 0.12 -0.12 -0.21 115 6 -0.03 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 116 1 -0.03 0.01 0.02 0.05 -0.04 0.14 0.13 -0.09 0.22 117 6 -0.02 -0.01 0.00 -0.01 0.01 -0.02 0.02 0.00 0.00 118 1 -0.12 -0.10 0.13 0.05 0.11 -0.09 -0.10 -0.16 0.16 119 6 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.00 120 1 -0.06 0.13 0.00 0.06 -0.14 0.01 -0.12 0.19 0.02 121 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 122 1 0.12 0.20 0.09 0.07 0.15 0.08 0.02 0.07 0.05 123 6 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 124 1 0.12 -0.07 -0.23 0.08 -0.05 -0.15 0.05 0.00 -0.05 125 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 0.00 126 1 -0.14 0.02 -0.24 0.10 -0.03 0.19 0.06 0.01 0.06 127 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 128 1 -0.11 -0.18 0.11 0.08 0.14 -0.10 0.02 0.06 -0.06 129 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 130 1 0.14 0.02 -0.24 0.10 0.03 -0.19 -0.06 0.01 0.06 131 6 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.00 132 1 0.06 0.14 0.00 0.06 0.14 -0.01 0.12 0.19 0.02 133 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 134 1 0.11 -0.18 0.11 0.08 -0.14 0.10 -0.02 0.06 -0.06 135 6 0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.00 136 1 0.12 -0.10 0.13 0.05 -0.11 0.09 0.10 -0.16 0.16 137 6 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 138 1 -0.08 -0.19 0.03 0.08 0.17 -0.02 0.13 0.20 -0.05 139 6 0.03 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 140 1 0.03 0.01 0.02 0.05 0.04 -0.14 -0.13 -0.09 0.22 141 6 -0.03 0.01 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.00 142 1 -0.09 0.07 0.08 0.06 -0.14 -0.09 0.10 -0.18 -0.13 143 6 -0.02 0.00 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 144 1 -0.03 -0.02 0.00 0.04 0.05 0.12 -0.12 -0.12 -0.21 145 6 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 146 1 -0.12 -0.07 -0.23 0.08 0.05 0.15 -0.05 0.00 -0.05 147 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 148 1 -0.12 0.20 0.09 0.07 -0.15 -0.08 -0.02 0.07 0.05 149 6 0.00 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 150 6 0.00 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 151 1 0.00 0.07 0.11 0.03 0.00 0.00 0.00 0.03 0.01 152 1 0.00 -0.01 0.02 0.07 0.00 0.00 0.00 0.00 0.00 307 308 309 A A A Frequencies -- 1308.4154 1314.3681 1317.1751 Red. masses -- 6.7441 7.1153 6.8089 Frc consts -- 6.8024 7.2424 6.9601 IR Inten -- 14.8528 7.0420 42.7894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.01 -0.02 0.00 0.02 0.04 0.00 -0.02 2 6 0.05 0.07 -0.04 0.00 0.01 -0.01 -0.04 0.02 0.00 3 6 -0.01 -0.03 0.03 0.02 0.00 0.00 -0.04 -0.01 0.01 4 6 0.02 -0.09 -0.01 -0.01 0.03 0.01 0.02 0.03 -0.01 5 6 -0.01 -0.04 0.02 -0.02 0.00 0.00 0.02 -0.08 0.02 6 6 0.00 0.00 0.01 0.03 0.01 0.00 0.01 0.00 0.02 7 6 -0.03 0.07 0.02 0.04 -0.04 -0.01 -0.01 0.06 0.03 8 6 0.04 0.00 0.00 -0.01 -0.03 -0.09 -0.01 0.01 -0.02 9 6 0.03 0.01 0.04 -0.05 0.03 0.04 -0.01 -0.05 -0.08 10 6 -0.10 0.00 0.00 0.05 0.00 0.00 0.00 0.00 -0.02 11 6 0.02 0.02 -0.05 -0.06 -0.01 0.03 0.01 -0.01 0.10 12 6 -0.05 -0.06 -0.06 -0.05 0.01 0.00 0.03 0.04 0.04 13 6 0.04 -0.01 -0.05 0.03 -0.01 -0.02 -0.04 0.01 0.01 14 6 -0.03 0.05 0.08 0.06 0.00 0.01 0.02 -0.05 -0.08 15 6 0.01 -0.04 0.08 0.00 0.01 -0.01 0.00 -0.01 0.00 16 6 0.00 0.01 -0.02 -0.02 0.00 -0.04 0.02 -0.01 0.06 17 6 -0.04 -0.05 0.04 0.01 -0.06 0.03 0.02 0.00 0.01 18 6 -0.04 0.04 -0.05 -0.01 -0.02 0.03 0.03 0.08 -0.09 19 6 0.02 0.09 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.01 20 6 0.05 0.05 -0.01 -0.01 0.08 -0.02 0.00 -0.10 0.02 21 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 6 0.03 -0.09 -0.04 -0.04 -0.05 -0.02 0.00 0.08 0.04 23 6 0.04 0.00 0.00 -0.01 0.03 0.09 0.01 0.01 -0.02 24 6 -0.07 0.00 0.00 0.10 0.00 0.00 0.00 -0.03 -0.06 25 6 0.05 0.02 -0.04 0.01 0.01 -0.04 -0.01 -0.03 0.02 26 6 0.02 -0.02 0.05 -0.06 0.01 -0.03 -0.01 -0.01 0.10 27 6 0.07 0.02 -0.01 0.06 0.08 -0.03 0.01 0.01 -0.01 28 6 -0.01 -0.01 0.00 -0.02 0.04 0.00 -0.03 -0.03 -0.01 29 6 -0.04 0.00 0.00 0.04 -0.07 0.03 0.00 -0.01 0.00 30 6 0.03 0.07 0.07 0.09 -0.03 -0.03 -0.01 -0.02 -0.01 31 6 0.00 -0.02 -0.01 -0.04 -0.07 -0.03 -0.01 0.07 0.03 32 6 -0.08 0.00 0.00 -0.11 0.02 0.09 0.07 0.00 -0.07 33 6 0.00 -0.03 -0.03 -0.03 0.04 0.07 -0.01 -0.02 -0.04 34 6 0.04 0.07 -0.11 0.01 0.04 -0.06 -0.03 0.01 -0.04 35 6 0.04 0.00 0.02 0.05 0.01 -0.07 -0.02 -0.03 0.17 36 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 37 6 0.05 -0.05 0.05 -0.01 -0.04 0.05 -0.03 0.04 -0.05 38 6 0.02 -0.09 0.00 -0.01 -0.01 -0.01 0.03 0.00 -0.01 39 6 -0.10 0.00 0.00 0.03 0.00 0.00 0.00 -0.05 0.01 40 6 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.02 41 6 0.03 0.09 0.04 -0.04 0.05 0.02 0.00 0.09 0.04 42 6 -0.04 0.01 0.06 -0.01 -0.01 -0.09 0.00 0.02 0.02 43 6 0.03 -0.01 -0.04 -0.05 -0.03 -0.04 0.01 -0.05 -0.08 44 6 -0.02 0.01 0.07 0.06 0.00 -0.05 0.01 0.01 0.02 45 6 0.01 0.01 -0.01 -0.04 0.02 -0.05 0.00 0.01 -0.03 46 6 0.00 0.00 -0.06 0.02 0.00 0.06 0.01 0.00 0.02 47 6 -0.08 0.01 -0.01 0.03 -0.10 0.05 0.00 -0.02 0.02 48 6 0.03 0.00 0.01 -0.02 -0.03 0.03 0.02 0.01 -0.01 49 6 0.05 -0.03 -0.01 -0.05 0.00 0.01 0.03 0.00 -0.01 50 6 0.00 -0.01 0.00 0.03 0.11 -0.03 0.01 -0.06 0.01 51 6 0.01 -0.03 -0.02 -0.06 -0.01 -0.01 -0.05 0.01 0.03 52 6 -0.01 0.02 0.01 0.01 0.03 0.02 0.04 0.08 0.04 53 6 0.03 0.00 -0.01 0.03 -0.03 -0.06 -0.05 -0.07 -0.09 54 6 0.04 -0.07 0.11 0.01 -0.04 0.06 0.03 0.01 -0.04 55 6 -0.04 0.05 -0.04 0.01 0.06 -0.03 -0.02 0.00 0.01 56 6 0.05 0.05 -0.05 -0.01 0.04 -0.05 0.03 0.04 -0.05 57 6 0.02 0.09 0.01 -0.01 -0.03 -0.01 -0.02 0.03 -0.01 58 6 0.05 -0.05 0.01 0.00 -0.08 0.02 0.00 -0.10 0.02 59 6 0.04 0.00 0.00 -0.02 0.03 0.03 0.01 -0.01 0.00 60 6 -0.03 -0.07 -0.02 0.04 0.04 0.01 0.01 0.06 0.03 61 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.04 -0.07 62 6 -0.09 0.07 0.02 0.02 0.00 0.00 -0.02 -0.04 -0.01 63 6 0.04 0.00 0.00 -0.02 -0.03 -0.03 -0.01 -0.01 0.00 64 6 -0.02 -0.05 -0.02 -0.01 0.01 0.01 0.00 0.07 0.03 65 6 -0.04 -0.01 -0.06 -0.01 0.01 0.09 0.00 0.02 0.02 66 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.02 -0.04 -0.07 67 6 0.05 -0.02 0.04 0.01 -0.01 0.04 0.01 -0.03 0.02 68 6 -0.03 0.00 0.04 0.06 0.00 -0.09 -0.02 -0.01 0.07 69 6 0.04 0.04 -0.02 -0.05 0.08 -0.06 -0.02 0.03 0.00 70 6 0.00 -0.01 -0.01 -0.04 0.02 -0.01 0.00 0.10 -0.10 71 6 -0.08 0.00 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 72 6 0.01 -0.01 0.01 -0.04 -0.10 0.01 -0.05 -0.11 0.03 73 6 0.01 0.03 0.02 -0.06 0.01 0.01 0.05 0.01 0.03 74 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 0.03 75 6 -0.08 0.00 0.00 -0.11 -0.02 -0.09 -0.07 0.00 -0.07 76 6 0.03 0.00 0.01 0.03 0.03 0.06 0.05 -0.07 -0.09 77 6 0.01 0.04 -0.08 0.00 -0.01 0.01 0.00 -0.01 0.00 78 6 0.04 0.00 -0.02 0.05 -0.01 0.06 0.02 -0.03 0.17 79 6 0.05 -0.07 0.04 0.00 -0.01 0.01 0.04 0.02 0.00 80 6 -0.04 -0.04 0.05 -0.01 0.02 -0.03 -0.03 0.08 -0.09 81 6 -0.01 0.04 -0.02 -0.02 0.01 0.00 -0.02 -0.08 0.02 82 6 0.04 -0.04 0.02 -0.05 -0.08 0.06 0.02 0.03 0.00 83 6 -0.02 0.00 0.00 0.11 0.00 0.00 0.00 0.03 -0.03 84 6 0.05 0.03 0.01 -0.05 0.00 -0.01 -0.03 0.00 -0.01 85 6 0.01 0.01 -0.01 -0.04 0.10 -0.01 0.05 -0.11 0.03 86 6 0.03 -0.07 -0.07 0.09 0.03 0.03 0.01 -0.02 -0.01 87 6 -0.01 -0.02 -0.01 0.01 -0.03 -0.02 -0.04 0.08 0.04 88 6 0.04 0.01 0.05 0.03 0.01 0.02 0.04 0.01 0.01 89 6 0.00 0.03 0.03 -0.03 -0.04 -0.07 0.01 -0.02 -0.04 90 6 0.00 -0.01 0.02 -0.02 0.00 0.04 -0.02 -0.01 0.06 91 6 -0.08 -0.01 0.01 0.03 0.10 -0.05 0.00 -0.02 0.02 92 6 0.00 0.01 0.01 -0.04 -0.02 0.01 0.00 0.10 -0.10 93 6 -0.01 0.01 0.00 -0.02 -0.04 0.00 0.03 -0.03 -0.01 94 6 0.00 0.01 0.00 0.03 -0.11 0.03 -0.01 -0.06 0.01 95 6 0.00 0.02 0.01 -0.04 0.07 0.03 0.01 0.07 0.03 96 6 0.01 -0.01 0.01 -0.04 -0.02 0.05 0.00 0.01 -0.03 97 6 -0.03 0.00 -0.04 0.06 0.00 0.09 0.02 -0.01 0.07 98 6 0.03 0.00 -0.01 -0.02 0.03 -0.03 -0.02 0.01 -0.01 99 6 -0.08 -0.01 0.01 -0.02 0.00 -0.02 -0.04 0.00 -0.02 100 6 -0.01 0.03 -0.03 0.02 0.00 0.00 0.04 -0.01 0.01 101 6 -0.09 -0.07 -0.02 0.02 0.00 0.00 0.02 -0.04 -0.01 102 6 -0.02 0.05 0.02 -0.01 -0.01 -0.01 0.00 0.07 0.03 103 6 -0.02 -0.01 -0.07 0.06 0.00 0.05 -0.01 0.01 0.02 104 6 0.00 0.00 0.06 0.02 0.00 -0.06 -0.01 0.00 0.02 105 6 0.07 -0.02 0.01 0.06 -0.08 0.04 -0.01 0.01 -0.01 106 6 -0.04 0.00 0.00 0.04 0.07 -0.03 0.00 -0.01 0.00 107 6 -0.05 0.06 0.06 -0.05 -0.01 0.00 -0.03 0.04 0.04 108 6 -0.03 -0.05 -0.08 0.06 0.00 -0.01 -0.02 -0.05 -0.08 109 6 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.02 0.00 0.01 110 1 0.02 -0.02 0.00 0.03 0.08 0.06 -0.03 -0.06 -0.06 111 6 0.04 0.03 -0.02 -0.01 0.01 0.00 0.01 0.00 0.00 112 1 0.20 -0.24 0.05 -0.01 0.00 -0.01 0.02 -0.02 0.01 113 6 0.01 0.02 0.02 -0.02 -0.02 -0.01 -0.03 0.00 0.00 114 1 0.07 -0.04 -0.05 -0.12 0.09 0.14 0.05 -0.07 -0.14 115 6 -0.02 0.01 -0.02 -0.02 -0.02 0.02 0.00 -0.01 0.01 116 1 0.03 -0.02 0.08 -0.04 0.01 0.01 -0.02 0.01 -0.01 117 6 -0.01 -0.01 0.01 -0.03 0.01 -0.03 -0.01 0.00 -0.01 118 1 -0.15 -0.18 0.19 -0.14 -0.11 0.12 0.00 0.02 -0.02 119 6 0.03 0.01 0.01 0.00 -0.04 -0.01 -0.01 0.00 0.00 120 1 0.02 0.05 -0.02 -0.14 0.21 -0.01 0.05 -0.12 0.02 121 6 0.02 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 122 1 0.07 0.09 0.02 0.07 0.14 0.06 -0.02 -0.02 0.01 123 6 0.00 -0.01 0.01 -0.03 0.00 -0.01 0.01 0.01 0.00 124 1 0.04 0.01 -0.05 -0.10 0.03 0.11 -0.04 0.00 0.09 125 6 0.05 -0.01 -0.02 0.01 0.00 -0.01 -0.04 0.01 0.00 126 1 0.08 0.01 0.03 0.03 -0.01 0.04 0.00 -0.03 0.10 127 6 0.02 -0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 128 1 0.02 -0.03 0.04 0.00 0.00 -0.01 0.11 0.14 -0.10 129 6 0.05 0.01 0.02 0.01 0.00 0.01 0.04 0.01 0.00 130 1 0.08 -0.01 -0.02 0.03 0.01 -0.04 0.00 -0.03 0.10 131 6 0.03 -0.01 -0.01 0.00 0.04 0.01 0.01 0.00 0.00 132 1 0.02 -0.05 0.02 -0.14 -0.21 0.01 -0.05 -0.12 0.02 133 6 0.02 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.00 134 1 0.02 0.03 -0.04 0.00 0.00 0.01 -0.11 0.14 -0.10 135 6 -0.01 0.01 -0.01 -0.03 -0.01 0.03 0.01 0.00 -0.01 136 1 -0.15 0.18 -0.19 -0.14 0.11 -0.12 0.00 0.02 -0.02 137 6 0.04 -0.03 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 138 1 0.20 0.24 -0.05 -0.01 0.00 0.01 -0.02 -0.02 0.01 139 6 -0.02 -0.01 0.02 -0.02 0.02 -0.02 0.00 -0.01 0.01 140 1 0.03 0.02 -0.08 -0.04 -0.01 -0.01 0.02 0.01 -0.01 141 6 0.02 0.01 0.02 -0.01 0.00 -0.01 -0.02 0.00 0.01 142 1 0.02 0.02 0.00 0.03 -0.08 -0.06 0.03 -0.06 -0.06 143 6 0.01 -0.02 -0.02 -0.02 0.02 0.01 0.03 0.00 0.00 144 1 0.07 0.04 0.05 -0.12 -0.09 -0.14 -0.05 -0.07 -0.14 145 6 0.00 0.01 -0.01 -0.03 0.00 0.01 -0.01 0.01 0.00 146 1 0.04 -0.01 0.05 -0.10 -0.03 -0.11 0.04 0.00 0.09 147 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.01 148 1 0.07 -0.09 -0.02 0.07 -0.14 -0.06 0.02 -0.02 0.01 149 6 0.05 0.00 0.00 0.11 0.00 0.00 0.00 0.02 0.04 150 6 -0.12 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 0.01 151 1 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.38 0.28 152 1 0.02 0.00 0.00 -0.06 0.00 0.00 0.00 -0.08 0.07 310 311 312 A A A Frequencies -- 1318.7270 1322.3775 1323.8198 Red. masses -- 10.0478 5.8110 8.1596 Frc consts -- 10.2951 5.9870 8.4251 IR Inten -- 2.3179 8.8715 8.4601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.02 0.05 -0.03 0.00 0.02 2 6 -0.02 -0.06 0.04 0.00 0.00 0.00 0.03 0.03 -0.01 3 6 0.00 0.00 0.01 -0.01 0.04 -0.04 -0.05 0.00 0.00 4 6 0.01 0.09 0.00 -0.01 0.01 0.00 0.02 0.05 0.00 5 6 0.01 0.01 -0.01 0.02 -0.03 0.01 0.04 -0.02 0.01 6 6 0.00 -0.13 -0.10 -0.03 0.04 0.03 -0.05 -0.01 0.00 7 6 0.00 0.03 0.03 0.07 0.00 0.00 0.00 -0.05 -0.03 8 6 -0.01 0.04 0.15 -0.04 -0.01 -0.03 0.08 -0.02 -0.08 9 6 -0.01 0.02 -0.01 0.01 -0.02 -0.04 -0.09 0.01 0.04 10 6 0.00 0.04 -0.09 0.10 0.00 0.00 0.00 -0.04 0.12 11 6 0.02 -0.02 -0.01 0.02 -0.01 0.08 0.11 -0.01 0.06 12 6 0.01 -0.01 0.00 -0.04 -0.08 -0.08 -0.09 0.02 0.01 13 6 -0.01 0.02 0.07 0.02 -0.01 -0.03 0.06 0.00 -0.01 14 6 -0.02 0.00 -0.01 -0.01 0.07 0.10 -0.03 -0.01 -0.02 15 6 0.01 0.04 -0.10 -0.05 0.00 0.00 0.00 0.00 -0.01 16 6 0.03 -0.01 0.00 -0.01 0.00 0.01 0.04 0.01 -0.01 17 6 -0.03 -0.11 0.07 0.05 0.01 -0.01 -0.04 -0.01 0.01 18 6 0.01 0.01 0.01 0.00 -0.02 0.02 0.01 -0.01 0.00 19 6 0.02 0.16 0.01 0.00 -0.06 0.00 0.02 -0.07 0.00 20 6 -0.02 -0.02 -0.01 -0.08 0.02 0.00 -0.05 0.02 0.00 21 6 0.00 -0.09 -0.07 0.05 0.00 0.00 0.00 0.08 0.06 22 6 0.02 -0.01 0.02 -0.04 0.01 0.01 0.07 0.03 0.01 23 6 0.01 0.04 0.15 -0.04 0.01 0.03 -0.08 -0.02 -0.08 24 6 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 -0.04 -0.08 25 6 -0.01 0.05 -0.14 -0.08 0.00 0.01 0.10 0.00 -0.02 26 6 -0.02 -0.02 -0.01 0.02 0.01 -0.08 -0.11 -0.01 0.06 27 6 0.01 -0.04 0.03 -0.01 0.03 -0.03 -0.05 0.04 -0.03 28 6 -0.01 0.10 0.00 0.01 -0.03 0.00 0.07 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.09 -0.03 0.00 30 6 0.01 -0.12 -0.09 -0.01 0.08 0.07 0.02 -0.03 -0.01 31 6 0.04 -0.02 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.01 32 6 -0.04 0.05 0.18 0.00 0.00 0.02 -0.09 0.00 -0.03 33 6 0.00 0.02 0.01 -0.02 -0.04 -0.06 0.01 0.03 0.06 34 6 0.03 0.07 -0.10 0.04 0.00 0.00 0.05 -0.02 0.04 35 6 -0.05 -0.01 -0.05 0.03 0.01 -0.05 -0.04 0.00 0.02 36 6 0.00 -0.13 0.07 -0.05 0.00 0.00 0.00 0.07 -0.05 37 6 0.03 0.03 0.00 -0.01 -0.02 0.02 0.03 0.01 -0.01 38 6 -0.02 0.16 0.01 0.00 0.06 0.00 -0.02 -0.07 0.00 39 6 0.00 -0.02 -0.02 0.11 0.00 0.00 0.00 -0.03 0.01 40 6 -0.01 -0.13 -0.10 -0.03 -0.04 -0.03 0.05 -0.01 0.00 41 6 -0.02 -0.01 0.02 -0.04 -0.01 -0.01 -0.07 0.03 0.01 42 6 -0.02 0.02 0.09 0.07 0.00 0.00 0.00 0.02 0.06 43 6 0.01 0.02 -0.01 0.01 0.02 0.04 0.09 0.01 0.04 44 6 0.00 0.01 0.04 -0.07 0.00 0.00 -0.05 0.00 0.02 45 6 -0.03 0.03 -0.08 0.03 -0.01 0.03 0.07 0.01 -0.03 46 6 0.00 0.00 0.00 0.09 0.01 0.00 -0.05 -0.01 0.00 47 6 0.01 -0.10 0.06 0.00 0.00 0.00 -0.01 -0.07 0.05 48 6 0.02 0.02 0.00 -0.02 -0.02 0.02 0.07 -0.04 0.04 49 6 -0.01 0.16 0.01 0.02 0.05 0.00 -0.09 0.05 0.00 50 6 -0.01 -0.03 -0.01 -0.06 0.00 0.00 0.02 0.09 -0.01 51 6 0.04 -0.08 -0.06 0.02 -0.09 -0.07 0.07 0.03 0.03 52 6 -0.06 0.00 0.02 0.04 -0.03 -0.01 -0.07 -0.05 -0.03 53 6 0.05 -0.02 -0.07 0.01 0.05 0.07 0.06 -0.03 -0.05 54 6 -0.03 0.07 -0.10 0.04 0.00 0.00 -0.05 -0.02 0.04 55 6 0.03 -0.11 0.07 0.05 -0.01 0.01 0.04 -0.01 0.01 56 6 -0.03 0.03 0.00 -0.01 0.02 -0.02 -0.03 0.01 -0.01 57 6 -0.01 0.09 0.00 -0.01 -0.01 0.00 -0.02 0.05 0.00 58 6 0.02 -0.02 -0.01 -0.08 -0.02 0.00 0.05 0.02 0.00 59 6 0.03 -0.04 -0.03 -0.01 0.03 0.02 -0.05 -0.03 -0.02 60 6 0.00 0.03 0.03 0.07 0.00 0.00 0.00 -0.05 -0.03 61 6 -0.01 0.00 -0.03 -0.03 -0.02 -0.05 -0.06 0.00 0.00 62 6 0.01 0.03 0.00 0.05 0.01 0.00 -0.06 -0.04 0.00 63 6 -0.03 -0.04 -0.03 -0.01 -0.03 -0.02 0.05 -0.03 -0.02 64 6 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.05 0.05 0.03 65 6 0.02 0.02 0.09 0.07 0.00 0.00 0.00 0.02 0.06 66 6 0.01 0.00 -0.03 -0.03 0.02 0.05 0.06 0.00 0.00 67 6 0.01 0.05 -0.14 -0.08 0.00 -0.01 -0.10 0.00 -0.02 68 6 -0.01 -0.02 0.04 -0.04 0.00 -0.04 -0.01 0.02 -0.07 69 6 0.02 -0.11 0.07 -0.01 -0.03 0.03 0.12 0.06 -0.04 70 6 -0.03 0.01 0.01 0.08 0.02 -0.02 -0.09 -0.02 0.01 71 6 0.00 0.07 0.01 -0.05 0.00 0.00 0.00 -0.11 -0.01 72 6 0.05 -0.03 -0.02 0.04 0.00 0.00 0.07 -0.08 0.01 73 6 -0.04 -0.08 -0.06 0.02 0.09 0.07 -0.07 0.03 0.03 74 6 0.00 0.06 0.05 -0.08 0.00 0.00 0.00 0.13 0.06 75 6 0.04 0.05 0.18 0.00 0.00 -0.02 0.09 0.00 -0.03 76 6 -0.05 -0.02 -0.07 0.01 -0.05 -0.07 -0.06 -0.03 -0.05 77 6 -0.01 0.04 -0.10 -0.05 0.00 0.00 0.00 0.00 -0.01 78 6 0.05 -0.01 -0.05 0.03 -0.01 0.05 0.04 0.00 0.02 79 6 0.02 -0.06 0.04 0.00 0.00 0.00 -0.03 0.03 -0.01 80 6 -0.01 0.01 0.01 0.00 0.02 -0.02 -0.01 -0.01 0.00 81 6 -0.01 0.01 -0.01 0.02 0.03 -0.01 -0.04 -0.02 0.01 82 6 -0.02 -0.11 0.07 -0.01 0.03 -0.03 -0.12 0.06 -0.04 83 6 0.00 0.05 -0.02 -0.09 0.00 0.00 0.00 0.08 -0.08 84 6 0.01 0.16 0.01 0.02 -0.05 0.00 0.09 0.05 0.00 85 6 -0.05 -0.03 -0.02 0.04 0.00 0.00 -0.07 -0.08 0.01 86 6 -0.01 -0.12 -0.09 -0.01 -0.08 -0.07 -0.02 -0.03 -0.01 87 6 0.06 0.00 0.02 0.04 0.03 0.01 0.07 -0.05 -0.03 88 6 0.01 0.02 0.07 0.02 0.01 0.03 -0.06 0.00 -0.01 89 6 0.00 0.02 0.01 -0.02 0.04 0.06 -0.01 0.03 0.06 90 6 -0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.01 91 6 -0.01 -0.10 0.06 0.00 0.00 0.00 0.01 -0.07 0.05 92 6 0.03 0.01 0.01 0.08 -0.02 0.02 0.09 -0.02 0.01 93 6 0.01 0.10 0.00 0.01 0.03 0.00 -0.07 -0.01 -0.01 94 6 0.01 -0.03 -0.01 -0.06 0.00 0.00 -0.02 0.09 -0.01 95 6 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.05 -0.01 -0.01 96 6 0.03 0.03 -0.08 0.03 0.01 -0.03 -0.07 0.01 -0.03 97 6 0.01 -0.02 0.04 -0.04 0.00 0.04 0.01 0.02 -0.07 98 6 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.07 -0.04 0.04 99 6 0.00 0.01 -0.03 0.01 0.02 -0.05 0.03 0.00 0.02 100 6 0.00 0.00 0.01 -0.01 -0.04 0.04 0.05 0.00 0.00 101 6 -0.01 0.03 0.00 0.05 -0.01 0.00 0.06 -0.04 0.00 102 6 0.00 -0.01 0.00 -0.06 0.01 0.00 0.05 0.05 0.03 103 6 0.00 0.01 0.04 -0.07 0.00 0.00 0.05 0.00 0.02 104 6 0.00 0.00 0.00 0.09 -0.01 0.00 0.05 -0.01 0.00 105 6 -0.01 -0.04 0.03 -0.01 -0.03 0.03 0.05 0.04 -0.03 106 6 0.00 0.01 -0.01 0.02 0.01 -0.01 0.09 -0.03 0.00 107 6 -0.01 -0.01 0.00 -0.04 0.08 0.08 0.09 0.02 0.01 108 6 0.02 0.00 -0.01 -0.01 -0.07 -0.10 0.03 -0.01 -0.02 109 6 0.02 0.00 -0.01 0.02 0.02 0.02 0.03 0.02 0.01 110 1 -0.02 -0.06 -0.06 0.03 0.01 0.04 0.01 -0.02 0.01 111 6 -0.01 0.00 0.00 -0.03 -0.01 0.01 0.02 -0.01 0.00 112 1 -0.03 0.04 0.00 -0.06 0.04 -0.01 0.07 -0.08 0.03 113 6 -0.01 0.01 0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 114 1 0.01 -0.02 -0.01 0.05 -0.04 -0.03 0.07 -0.10 -0.12 115 6 0.02 0.00 0.00 -0.04 -0.01 0.01 0.00 -0.01 0.03 116 1 -0.04 0.04 -0.11 -0.13 0.06 -0.15 0.05 -0.07 0.10 117 6 -0.02 0.00 0.01 0.00 -0.01 0.01 0.02 0.03 -0.02 118 1 0.00 0.01 -0.03 0.02 0.04 -0.02 -0.01 -0.04 -0.01 119 6 0.01 -0.01 0.00 0.02 0.02 0.01 0.02 -0.03 0.01 120 1 -0.03 0.07 0.00 -0.06 0.19 0.01 0.09 -0.13 -0.04 121 6 -0.01 0.01 0.00 0.00 -0.03 -0.01 0.03 0.03 0.02 122 1 -0.05 -0.04 -0.04 0.14 0.21 0.10 0.09 0.12 0.02 123 6 0.02 -0.01 -0.01 -0.02 0.00 0.02 0.00 -0.01 -0.01 124 1 -0.03 0.03 0.08 0.11 -0.06 -0.21 0.03 0.00 -0.06 125 6 -0.01 0.00 0.01 0.03 0.00 -0.02 0.01 0.00 0.01 126 1 -0.01 0.02 0.01 -0.06 0.02 -0.19 0.04 0.00 0.07 127 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 128 1 -0.02 -0.06 0.04 0.00 -0.01 0.00 0.08 0.11 -0.06 129 6 0.02 0.00 0.01 0.03 0.00 0.02 -0.01 0.00 0.01 130 1 0.01 0.02 0.01 -0.06 -0.02 0.19 -0.04 0.00 0.07 131 6 -0.01 -0.01 0.00 0.02 -0.02 -0.01 -0.02 -0.03 0.01 132 1 0.03 0.07 0.00 -0.06 -0.19 -0.01 -0.09 -0.13 -0.04 133 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 134 1 0.02 -0.06 0.04 0.00 0.01 0.00 -0.08 0.11 -0.06 135 6 0.02 0.00 0.01 0.00 0.01 -0.01 -0.02 0.03 -0.02 136 1 0.00 0.01 -0.03 0.02 -0.04 0.02 0.01 -0.04 -0.01 137 6 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.02 -0.01 0.00 138 1 0.03 0.04 0.00 -0.06 -0.04 0.01 -0.07 -0.08 0.03 139 6 -0.02 0.00 0.00 -0.04 0.01 -0.01 0.00 -0.01 0.03 140 1 0.04 0.04 -0.11 -0.13 -0.06 0.15 -0.05 -0.07 0.10 141 6 -0.02 0.00 -0.01 0.02 -0.02 -0.02 -0.03 0.02 0.01 142 1 0.02 -0.06 -0.06 0.03 -0.01 -0.04 -0.01 -0.02 0.01 143 6 0.01 0.01 0.01 0.03 0.01 0.02 0.00 -0.01 -0.02 144 1 -0.01 -0.02 -0.01 0.05 0.04 0.03 -0.07 -0.10 -0.12 145 6 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 0.00 -0.01 -0.01 146 1 0.03 0.03 0.08 0.11 0.06 0.21 -0.03 0.00 -0.06 147 6 0.01 0.01 0.00 0.00 0.03 0.01 -0.03 0.03 0.02 148 1 0.05 -0.04 -0.04 0.14 -0.21 -0.10 -0.09 0.12 0.02 149 6 0.00 0.03 0.09 -0.01 0.00 0.00 0.00 0.00 0.01 150 6 0.00 -0.04 0.04 -0.06 0.00 0.00 0.00 0.00 0.01 151 1 0.00 -0.25 0.04 -0.05 0.00 0.00 0.00 -0.19 -0.12 152 1 0.00 0.05 -0.04 0.10 0.00 0.00 0.00 0.11 -0.06 313 314 315 A A A Frequencies -- 1326.8894 1330.0989 1330.4326 Red. masses -- 6.1318 6.7171 7.5492 Frc consts -- 6.3608 7.0017 7.8729 IR Inten -- 0.4782 0.7869 11.4488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.03 -0.05 0.10 -0.04 -0.01 0.02 2 6 0.05 0.04 -0.03 0.00 -0.02 0.01 0.00 -0.05 0.04 3 6 0.09 -0.01 0.00 0.01 0.05 -0.07 -0.01 0.05 -0.05 4 6 0.03 0.07 0.01 0.08 -0.03 0.00 -0.02 0.04 0.00 5 6 -0.03 0.04 0.00 -0.02 0.06 -0.01 0.04 -0.03 0.00 6 6 -0.01 -0.01 -0.01 -0.12 -0.03 -0.02 -0.05 -0.04 -0.01 7 6 -0.01 -0.09 -0.03 -0.02 -0.01 -0.01 -0.04 0.00 0.00 8 6 -0.02 0.01 0.05 -0.02 0.01 0.02 0.07 -0.01 -0.04 9 6 -0.02 0.01 0.01 0.09 0.00 -0.01 -0.07 -0.02 -0.03 10 6 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 0.06 11 6 0.00 0.00 -0.04 0.01 0.00 0.01 0.00 -0.01 0.09 12 6 0.07 -0.04 -0.03 -0.03 -0.03 -0.02 0.07 -0.03 -0.02 13 6 0.00 0.01 0.05 0.02 0.00 0.01 -0.04 -0.01 -0.08 14 6 -0.05 0.03 0.04 0.05 0.01 0.02 -0.01 0.04 0.06 15 6 0.07 0.00 0.00 0.01 0.03 -0.07 0.05 0.01 -0.03 16 6 -0.03 0.02 -0.09 -0.02 0.01 -0.04 -0.02 0.00 0.08 17 6 -0.11 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 18 6 -0.02 -0.06 0.06 0.01 -0.06 0.07 -0.01 0.01 -0.01 19 6 -0.02 -0.04 0.00 -0.03 0.03 0.01 0.05 -0.02 0.00 20 6 0.05 -0.01 0.00 -0.01 -0.04 0.00 -0.05 0.01 0.00 21 6 0.03 0.00 0.00 0.14 0.00 0.00 0.00 0.05 0.04 22 6 0.00 0.06 0.03 0.01 0.04 0.02 0.10 0.05 0.02 23 6 -0.02 -0.01 -0.05 -0.02 -0.01 -0.03 -0.07 -0.01 -0.04 24 6 0.03 0.00 0.00 -0.09 0.00 0.00 0.00 -0.03 -0.06 25 6 -0.05 -0.01 0.01 0.02 -0.02 0.03 0.05 0.04 -0.09 26 6 0.00 0.00 0.04 0.01 0.00 -0.01 0.00 -0.01 0.09 27 6 0.01 0.09 -0.05 0.09 -0.01 0.01 -0.06 -0.02 0.01 28 6 -0.02 0.01 0.00 -0.03 0.06 0.00 0.01 0.01 0.00 29 6 0.02 -0.10 0.03 -0.10 0.01 -0.01 0.06 -0.01 0.00 30 6 -0.02 0.00 0.00 0.03 0.01 0.01 -0.06 0.05 0.05 31 6 0.01 0.03 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.01 32 6 -0.02 0.00 -0.02 -0.06 -0.01 -0.03 0.06 0.02 0.06 33 6 0.04 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.07 -0.11 34 6 0.03 -0.01 0.01 0.03 -0.03 0.05 -0.08 -0.01 -0.01 35 6 0.00 0.00 0.02 0.01 0.00 0.03 0.03 -0.01 0.02 36 6 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 37 6 0.00 0.05 -0.05 -0.01 0.05 -0.05 0.01 0.01 -0.01 38 6 -0.02 0.04 0.00 -0.03 -0.03 -0.01 -0.05 -0.02 0.00 39 6 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 -0.07 0.01 40 6 -0.01 0.01 0.01 -0.12 0.03 0.02 0.05 -0.04 -0.01 41 6 0.00 -0.06 -0.03 0.01 -0.04 -0.02 -0.10 0.05 0.02 42 6 0.04 0.01 0.04 0.03 0.00 -0.03 0.01 0.03 0.10 43 6 -0.02 -0.01 -0.01 0.09 0.00 0.01 0.06 -0.02 -0.03 44 6 -0.03 0.01 0.07 -0.06 -0.03 -0.10 -0.02 -0.02 -0.07 45 6 0.01 -0.01 0.02 0.01 -0.02 0.05 0.02 -0.02 0.02 46 6 0.01 0.01 -0.08 0.05 0.00 0.09 -0.08 0.00 0.03 47 6 -0.01 -0.05 0.02 -0.05 -0.01 0.01 0.03 0.03 -0.01 48 6 -0.02 -0.01 0.00 0.03 0.05 -0.05 0.00 0.02 -0.03 49 6 0.05 -0.02 0.00 0.04 -0.04 0.00 0.00 -0.07 -0.01 50 6 0.00 0.07 -0.02 0.08 -0.02 0.01 -0.04 -0.01 0.00 51 6 0.00 0.02 0.01 -0.01 0.03 0.02 0.01 -0.07 -0.05 52 6 -0.06 -0.02 -0.01 -0.03 0.00 0.00 0.04 0.09 0.04 53 6 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.05 0.02 0.03 54 6 0.03 0.01 -0.01 0.03 0.03 -0.05 0.08 -0.01 -0.01 55 6 -0.11 0.01 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 56 6 0.00 -0.05 0.05 -0.01 -0.05 0.05 -0.01 0.01 -0.01 57 6 0.03 -0.07 -0.01 0.08 0.03 0.00 0.02 0.04 0.00 58 6 0.05 0.01 0.00 -0.01 0.04 0.00 0.05 0.01 0.00 59 6 0.00 -0.01 0.00 0.04 -0.04 -0.03 -0.04 -0.04 -0.04 60 6 -0.01 0.09 0.03 -0.02 0.02 0.01 0.04 0.00 0.00 61 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 -0.06 0.04 0.07 62 6 0.00 -0.13 -0.01 -0.06 0.05 0.01 0.00 0.06 0.01 63 6 0.00 0.01 0.00 0.04 0.04 0.03 0.04 -0.04 -0.04 64 6 0.02 0.09 0.03 0.06 -0.07 -0.04 0.00 -0.03 -0.01 65 6 0.04 -0.01 -0.04 0.03 0.00 0.03 -0.01 0.03 0.10 66 6 -0.01 0.00 0.01 -0.04 0.02 0.04 0.06 0.04 0.07 67 6 -0.05 0.01 -0.01 0.02 0.02 -0.03 -0.05 0.04 -0.09 68 6 0.01 0.00 0.02 -0.05 0.00 -0.07 0.05 0.01 -0.07 69 6 0.00 0.04 -0.02 0.02 0.01 -0.02 0.00 -0.03 0.02 70 6 0.04 -0.02 0.03 -0.06 -0.04 0.04 0.00 -0.04 0.06 71 6 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.15 0.01 72 6 -0.02 -0.01 0.01 -0.03 0.06 -0.01 0.01 -0.03 0.00 73 6 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 -0.07 -0.05 74 6 0.08 0.00 0.00 0.04 0.00 0.00 0.00 -0.06 -0.02 75 6 -0.02 0.00 0.02 -0.06 0.01 0.03 -0.06 0.02 0.06 76 6 0.00 -0.01 -0.01 0.01 0.02 0.02 0.05 0.02 0.03 77 6 0.07 0.00 0.00 0.01 -0.03 0.07 -0.05 0.01 -0.03 78 6 0.00 0.00 -0.02 0.01 0.00 -0.03 -0.03 -0.01 0.02 79 6 0.05 -0.04 0.03 0.00 0.02 -0.01 0.00 -0.05 0.04 80 6 -0.02 0.06 -0.06 0.01 0.06 -0.07 0.01 0.01 -0.01 81 6 -0.03 -0.04 0.00 -0.02 -0.06 0.01 -0.04 -0.03 0.00 82 6 0.00 -0.04 0.02 0.02 -0.01 0.02 0.00 -0.03 0.02 83 6 -0.02 0.00 0.00 0.08 0.00 0.00 0.00 0.11 -0.12 84 6 0.05 0.02 0.00 0.04 0.04 0.00 0.00 -0.07 -0.01 85 6 -0.02 0.01 -0.01 -0.03 -0.06 0.01 -0.01 -0.03 0.00 86 6 -0.02 0.00 0.00 0.04 -0.01 0.00 0.06 0.05 0.05 87 6 -0.06 0.02 0.01 -0.03 0.01 0.00 -0.04 0.09 0.04 88 6 0.00 -0.01 -0.05 0.02 0.00 -0.01 0.04 -0.01 -0.08 89 6 0.04 0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.07 -0.11 90 6 -0.03 -0.02 0.09 -0.02 -0.01 0.04 0.02 0.00 0.08 91 6 -0.01 0.05 -0.02 -0.05 0.01 -0.01 -0.03 0.03 -0.01 92 6 0.04 0.02 -0.03 -0.06 0.04 -0.04 0.00 -0.04 0.06 93 6 -0.02 -0.01 0.00 -0.03 -0.06 0.00 -0.01 0.01 0.00 94 6 0.00 -0.07 0.02 0.08 0.02 -0.01 0.04 -0.01 0.00 95 6 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.01 0.00 0.01 96 6 0.01 0.01 -0.02 0.01 0.02 -0.05 -0.02 -0.02 0.03 97 6 0.01 0.00 -0.02 -0.05 0.00 0.07 -0.05 0.01 -0.07 98 6 -0.02 0.01 0.00 0.03 -0.05 0.05 0.00 0.02 -0.03 99 6 -0.08 0.00 -0.01 0.03 0.05 -0.10 0.04 -0.01 0.02 100 6 0.09 0.01 0.00 0.01 -0.05 0.07 0.01 0.05 -0.05 101 6 0.00 0.13 0.01 -0.06 -0.05 -0.01 0.00 0.06 0.01 102 6 0.02 -0.09 -0.03 0.06 0.07 0.04 0.00 -0.03 -0.01 103 6 -0.03 -0.01 -0.07 -0.06 0.03 0.10 0.02 -0.02 -0.07 104 6 0.01 -0.01 0.08 0.05 0.00 -0.09 0.08 0.00 0.03 105 6 0.01 -0.09 0.05 0.09 0.01 -0.01 0.06 -0.02 0.01 106 6 0.02 0.10 -0.03 -0.10 -0.01 0.01 -0.06 -0.01 0.00 107 6 0.07 0.04 0.03 -0.03 0.03 0.02 -0.07 -0.03 -0.02 108 6 -0.05 -0.03 -0.04 0.05 -0.01 -0.02 0.01 0.04 0.06 109 6 0.02 0.01 0.01 -0.05 0.01 0.01 -0.02 0.02 0.02 110 1 -0.10 -0.17 -0.13 -0.03 0.03 0.03 -0.01 0.04 0.06 111 6 0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 0.00 0.00 112 1 -0.03 0.05 -0.03 0.11 -0.23 0.06 0.04 -0.14 0.04 113 6 -0.02 0.00 0.00 0.05 0.00 0.00 0.01 -0.02 -0.03 114 1 0.12 -0.13 -0.24 0.05 0.00 -0.01 -0.08 0.04 0.13 115 6 -0.03 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 0.01 116 1 0.07 -0.06 0.18 -0.06 0.06 -0.07 0.08 -0.04 0.05 117 6 0.03 0.00 0.00 -0.06 -0.02 0.01 0.02 0.01 0.00 118 1 -0.06 -0.11 0.13 -0.04 0.04 0.00 0.10 0.09 -0.11 119 6 0.01 0.01 0.00 0.04 -0.01 0.01 -0.02 0.01 0.00 120 1 -0.06 0.13 0.02 0.11 -0.12 -0.02 -0.07 0.11 0.02 121 6 -0.05 0.00 -0.01 0.02 0.02 0.01 -0.03 -0.02 -0.01 122 1 -0.04 0.03 0.03 0.02 0.01 -0.02 -0.05 -0.05 0.00 123 6 0.01 -0.01 -0.03 -0.05 0.00 -0.02 0.01 0.00 0.03 124 1 0.03 0.02 -0.06 -0.06 -0.01 -0.02 0.10 -0.06 -0.13 125 6 0.04 -0.01 0.03 0.00 0.00 0.02 0.03 0.00 -0.03 126 1 0.04 0.03 0.01 -0.11 0.02 -0.18 0.07 -0.01 0.03 127 6 -0.06 0.02 0.00 0.02 0.03 -0.02 0.03 0.01 -0.01 128 1 -0.10 -0.04 0.02 -0.12 -0.18 0.14 -0.06 -0.13 0.09 129 6 0.04 0.01 -0.03 0.00 0.00 -0.02 -0.03 0.00 -0.03 130 1 0.04 -0.03 -0.01 -0.11 -0.02 0.18 -0.07 -0.01 0.03 131 6 0.01 -0.01 0.00 0.04 0.01 -0.01 0.02 0.01 0.00 132 1 -0.06 -0.13 -0.02 0.11 0.12 0.02 0.07 0.11 0.02 133 6 -0.06 -0.02 0.00 0.02 -0.03 0.02 -0.03 0.01 -0.01 134 1 -0.10 0.04 -0.02 -0.11 0.18 -0.14 0.06 -0.13 0.09 135 6 0.03 0.00 0.00 -0.06 0.02 -0.01 -0.02 0.01 0.00 136 1 -0.06 0.11 -0.12 -0.04 -0.04 0.00 -0.10 0.09 -0.12 137 6 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 0.00 0.00 138 1 -0.03 -0.05 0.03 0.11 0.23 -0.06 -0.05 -0.14 0.04 139 6 -0.03 0.00 0.00 -0.01 0.00 0.02 -0.04 0.00 0.01 140 1 0.07 0.06 -0.18 -0.06 -0.06 0.07 -0.07 -0.04 0.05 141 6 0.02 -0.01 -0.01 -0.05 -0.01 -0.01 0.02 0.02 0.02 142 1 -0.10 0.17 0.13 -0.03 -0.03 -0.03 0.01 0.04 0.06 143 6 -0.02 0.00 0.00 0.05 0.00 0.00 -0.01 -0.02 -0.03 144 1 0.12 0.13 0.24 0.05 0.00 0.01 0.07 0.04 0.13 145 6 0.01 0.01 0.03 -0.05 0.00 0.02 -0.01 0.00 0.03 146 1 0.03 -0.02 0.06 -0.06 0.01 0.02 -0.10 -0.06 -0.13 147 6 -0.05 0.00 0.01 0.02 -0.02 -0.01 0.03 -0.01 -0.01 148 1 -0.04 -0.03 -0.03 0.02 -0.01 0.02 0.05 -0.05 0.00 149 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.01 -0.01 150 6 -0.08 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 -0.02 151 1 0.07 0.00 0.00 0.10 0.00 0.00 0.00 0.17 0.06 152 1 0.06 0.00 0.00 0.06 0.00 0.00 0.00 -0.07 0.03 316 317 318 A A A Frequencies -- 1331.8823 1331.8968 1333.7546 Red. masses -- 6.4135 8.9005 6.7057 Frc consts -- 6.7031 9.3027 7.0283 IR Inten -- 4.8939 0.6164 15.1355 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 0.01 -0.01 0.03 0.00 0.04 -0.08 2 6 -0.07 -0.02 0.02 -0.05 0.07 -0.04 -0.02 -0.01 0.00 3 6 0.00 0.05 -0.05 0.00 -0.01 0.00 0.08 -0.03 0.04 4 6 -0.07 -0.01 0.00 0.02 -0.13 -0.01 -0.05 -0.02 0.00 5 6 0.03 -0.08 0.01 -0.07 -0.09 0.02 0.00 0.02 -0.01 6 6 0.08 0.00 0.01 0.05 0.07 0.06 0.02 -0.07 -0.07 7 6 0.04 0.09 0.04 -0.05 0.09 0.04 0.04 0.05 0.02 8 6 0.01 0.00 0.02 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 9 6 -0.03 -0.01 -0.01 0.01 -0.05 -0.08 -0.03 0.05 0.08 10 6 -0.03 -0.01 0.02 0.01 -0.06 0.13 0.00 0.00 0.01 11 6 -0.01 0.00 -0.03 0.01 0.00 -0.01 0.05 0.00 0.00 12 6 0.07 -0.05 -0.03 0.00 0.00 -0.01 0.00 0.06 0.05 13 6 -0.05 0.01 0.03 0.01 -0.02 -0.06 -0.04 -0.01 -0.04 14 6 -0.05 0.02 0.02 0.03 0.02 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0.01 -0.04 0.01 0.00 144 1 -0.02 -0.02 -0.07 0.07 0.06 0.09 -0.08 -0.03 -0.03 145 6 0.02 0.00 0.00 0.03 0.01 0.02 -0.04 0.00 0.03 146 1 0.10 0.04 0.15 -0.06 -0.04 -0.14 -0.03 0.00 0.05 147 6 -0.04 -0.02 0.00 0.03 0.05 0.01 -0.03 0.01 0.01 148 1 -0.07 0.04 0.02 0.07 0.00 -0.03 0.07 -0.15 -0.07 149 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 150 6 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 151 1 0.01 0.02 0.01 0.00 0.13 0.06 0.00 0.20 0.15 152 1 -0.07 -0.01 0.00 0.02 -0.06 0.02 0.00 -0.09 0.05 319 320 321 A A A Frequencies -- 1341.6513 1343.3468 1344.7671 Red. masses -- 9.1817 8.2713 9.9876 Frc consts -- 9.7376 8.7943 10.6416 IR Inten -- 10.0786 3.7949 0.6273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.11 0.03 -0.07 -0.05 -0.04 0.11 2 6 0.04 0.02 -0.01 -0.04 0.06 -0.04 0.01 -0.04 0.03 3 6 -0.02 0.01 -0.01 -0.02 -0.07 0.08 -0.03 0.09 -0.10 4 6 0.03 0.08 0.00 0.03 0.00 0.00 -0.03 0.04 0.00 5 6 0.03 0.00 0.00 -0.01 -0.03 0.01 0.05 -0.02 0.00 6 6 0.00 0.01 0.00 -0.03 -0.02 -0.02 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6 0.10 0.01 -0.02 -0.01 0.01 0.05 0.02 0.02 0.10 45 6 -0.07 0.04 -0.11 0.04 0.00 0.00 0.00 -0.01 0.02 46 6 -0.11 -0.02 0.07 -0.01 0.00 -0.05 0.00 0.00 -0.10 47 6 -0.07 0.03 -0.01 0.00 0.00 0.00 -0.02 0.04 -0.02 48 6 0.06 0.03 -0.02 0.02 -0.03 0.03 -0.03 0.01 -0.02 49 6 0.08 0.01 0.00 0.02 0.07 0.01 -0.04 -0.04 -0.01 50 6 0.00 -0.11 0.02 0.02 -0.01 0.00 -0.03 0.00 0.00 51 6 0.04 -0.07 -0.04 -0.06 -0.04 -0.04 -0.02 -0.02 -0.01 52 6 0.07 -0.01 -0.01 0.07 -0.11 -0.04 0.03 0.09 0.04 53 6 0.02 0.02 0.04 0.02 0.06 0.10 0.03 -0.05 -0.09 54 6 0.05 0.00 0.00 -0.03 0.06 -0.10 -0.02 0.07 -0.12 55 6 -0.07 0.03 -0.02 -0.07 -0.09 0.05 -0.03 -0.06 0.04 56 6 -0.01 -0.05 0.04 0.07 -0.05 0.05 -0.04 -0.07 0.07 57 6 0.03 -0.08 0.00 -0.03 0.00 0.00 -0.03 -0.04 0.00 58 6 -0.05 -0.01 0.01 0.00 0.07 -0.02 -0.07 0.02 -0.01 59 6 -0.02 0.01 0.00 -0.03 -0.04 -0.03 -0.04 0.01 0.00 60 6 0.06 0.06 0.02 0.00 -0.02 -0.01 0.03 -0.02 -0.01 61 6 0.06 0.05 0.09 -0.05 0.00 0.00 0.02 0.02 0.04 62 6 -0.04 -0.09 -0.01 -0.04 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0.05 -0.02 -0.06 0.01 -0.02 -0.04 -0.08 111 6 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.05 -0.10 0.02 112 1 0.04 -0.11 0.04 -0.05 0.11 -0.02 0.01 0.00 0.07 113 6 0.01 0.04 0.05 0.03 -0.03 -0.05 -0.03 0.05 0.07 114 1 0.01 0.06 0.04 0.04 -0.07 -0.04 0.07 -0.01 -0.12 115 6 0.01 -0.03 0.06 -0.04 0.04 -0.09 0.01 -0.01 0.01 116 1 -0.03 -0.04 -0.02 0.04 0.04 0.08 0.07 -0.05 0.13 117 6 0.02 0.04 -0.06 -0.03 -0.06 0.07 0.01 0.02 -0.02 118 1 -0.03 -0.05 -0.01 -0.01 0.01 0.08 -0.08 -0.11 0.09 119 6 -0.01 0.05 0.01 0.04 -0.09 -0.01 0.01 -0.05 -0.01 120 1 -0.03 0.08 0.03 0.00 -0.01 -0.05 -0.09 0.15 -0.03 121 6 -0.02 -0.06 -0.02 0.03 0.09 0.04 0.01 0.04 0.01 122 1 0.07 0.09 0.09 -0.03 0.00 -0.07 0.03 0.08 0.02 123 6 0.00 0.00 -0.02 -0.01 0.01 0.04 -0.03 0.02 0.09 124 1 0.02 -0.02 -0.08 -0.08 0.02 0.16 0.04 -0.07 -0.05 125 6 0.01 0.00 0.02 -0.02 0.00 -0.06 -0.03 0.00 -0.08 126 1 -0.06 0.03 -0.09 0.09 -0.05 0.15 -0.03 -0.04 -0.07 127 6 0.02 0.03 -0.02 0.00 -0.02 0.01 0.04 0.08 -0.05 128 1 -0.09 -0.14 0.12 0.09 0.12 -0.09 0.01 0.06 0.04 129 6 0.01 0.00 -0.02 0.02 0.00 -0.06 0.03 0.00 -0.08 130 1 -0.06 -0.03 0.10 -0.09 -0.05 0.15 0.03 -0.04 -0.07 131 6 -0.01 -0.05 -0.01 -0.04 -0.09 -0.01 -0.01 -0.05 -0.01 132 1 -0.03 -0.08 -0.03 0.00 -0.01 -0.05 0.09 0.15 -0.03 133 6 0.02 -0.03 0.02 0.00 -0.02 0.01 -0.04 0.08 -0.05 134 1 -0.09 0.14 -0.12 -0.09 0.11 -0.09 -0.01 0.06 0.04 135 6 0.02 -0.04 0.06 0.03 -0.06 0.07 -0.01 0.02 -0.02 136 1 -0.03 0.05 0.01 0.02 0.01 0.08 0.08 -0.11 0.09 137 6 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.05 -0.10 0.02 138 1 0.04 0.12 -0.04 0.05 0.11 -0.02 -0.01 0.00 0.07 139 6 0.01 0.03 -0.07 0.04 0.04 -0.09 -0.01 -0.01 0.01 140 1 -0.03 0.04 0.02 -0.04 0.04 0.08 -0.07 -0.05 0.13 141 6 -0.03 0.05 0.05 -0.03 0.05 0.04 0.02 -0.05 -0.05 142 1 0.08 -0.12 -0.05 0.02 -0.06 0.01 0.02 -0.04 -0.08 143 6 0.01 -0.04 -0.05 -0.03 -0.03 -0.05 0.03 0.05 0.07 144 1 0.01 -0.06 -0.04 -0.04 -0.07 -0.04 -0.07 -0.01 -0.12 145 6 0.00 0.00 0.02 0.01 0.01 0.04 0.03 0.02 0.09 146 1 0.03 0.02 0.08 0.08 0.02 0.16 -0.04 -0.07 -0.05 147 6 -0.02 0.06 0.02 -0.03 0.09 0.04 -0.01 0.04 0.01 148 1 0.07 -0.09 -0.09 0.03 0.01 -0.07 -0.03 0.08 0.02 149 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 150 6 0.03 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 151 1 0.10 0.00 0.00 0.00 0.06 0.03 0.00 0.08 0.11 152 1 0.05 0.00 0.00 0.00 -0.03 0.01 0.00 -0.03 0.03 325 326 327 A A A Frequencies -- 1354.3638 1356.8692 1360.1530 Red. masses -- 9.1724 7.7742 8.3851 Frc consts -- 9.9129 8.4330 9.1397 IR Inten -- 0.4265 22.8829 23.8446 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.09 0.03 0.02 -0.05 0.06 0.00 -0.01 2 6 0.05 -0.12 0.07 -0.03 -0.08 0.05 -0.09 0.03 -0.02 3 6 -0.08 -0.01 0.03 0.01 0.00 0.00 0.11 -0.02 0.00 4 6 0.03 0.03 0.00 0.02 0.06 0.01 0.06 -0.04 0.00 5 6 0.04 0.15 -0.03 -0.05 0.04 -0.01 -0.10 -0.02 0.00 6 6 -0.02 -0.04 -0.03 0.05 0.05 0.03 0.02 0.01 0.01 7 6 -0.03 -0.06 -0.02 0.05 -0.03 0.00 0.02 0.05 0.02 8 6 -0.01 0.01 0.06 -0.09 0.00 -0.02 -0.04 0.01 0.04 9 6 0.02 0.01 0.01 0.04 -0.03 -0.06 0.03 -0.01 -0.03 10 6 0.01 0.00 0.00 0.00 0.03 -0.09 0.03 0.00 0.00 11 6 -0.01 0.00 -0.05 -0.01 -0.01 0.08 -0.04 0.00 -0.04 12 6 -0.04 -0.01 -0.02 -0.11 -0.02 -0.03 0.08 -0.02 -0.01 13 6 -0.07 -0.03 -0.12 0.02 -0.02 -0.10 -0.10 -0.02 -0.06 14 6 0.04 0.03 0.05 0.02 0.02 0.04 0.12 0.01 0.04 15 6 -0.08 -0.02 0.04 -0.04 0.00 -0.01 0.07 -0.02 0.07 16 6 -0.03 -0.02 0.17 -0.02 -0.02 0.15 -0.12 0.00 0.02 17 6 0.00 0.04 -0.02 0.04 0.06 -0.03 0.03 0.05 -0.03 18 6 0.01 0.04 -0.05 0.03 0.05 -0.04 0.02 0.05 -0.05 19 6 0.01 -0.05 -0.01 -0.06 -0.07 -0.01 -0.08 0.00 0.00 20 6 -0.02 -0.04 0.02 0.03 -0.08 0.02 0.03 -0.07 0.01 21 6 0.03 0.00 0.00 0.00 -0.04 -0.02 0.06 0.00 0.00 22 6 0.01 0.08 0.03 -0.10 0.06 0.02 -0.04 0.02 0.01 23 6 -0.01 -0.01 -0.06 0.09 0.00 -0.02 -0.04 -0.01 -0.04 24 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 25 6 0.00 0.00 -0.01 0.00 -0.01 0.03 0.03 0.01 -0.03 26 6 -0.01 0.00 0.05 0.01 -0.01 0.08 -0.04 0.00 0.04 27 6 0.01 0.04 -0.02 0.01 0.03 -0.02 0.08 -0.02 0.02 28 6 0.03 0.10 0.01 0.05 -0.08 -0.01 -0.09 -0.02 0.00 29 6 -0.07 -0.07 0.01 -0.07 0.01 0.00 0.08 0.03 0.01 30 6 -0.02 0.03 0.03 0.00 0.05 0.06 0.05 0.08 0.06 31 6 0.06 -0.07 -0.03 0.06 0.04 0.01 -0.11 0.00 0.00 32 6 0.09 0.01 0.05 -0.02 0.02 0.07 0.03 -0.01 -0.03 33 6 -0.03 -0.03 -0.05 -0.06 -0.06 -0.08 0.01 -0.04 -0.07 34 6 0.03 0.02 -0.03 0.04 -0.01 0.02 -0.09 0.01 -0.04 35 6 0.04 0.01 -0.08 0.01 0.01 -0.05 0.06 -0.02 0.07 36 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.10 0.00 0.00 37 6 0.01 -0.04 0.04 -0.06 -0.02 0.01 -0.07 0.00 0.00 38 6 0.01 0.05 0.01 0.06 -0.07 -0.01 -0.07 0.00 0.00 39 6 -0.01 0.00 0.00 0.00 0.09 -0.01 0.06 0.00 0.00 40 6 -0.02 0.04 0.03 -0.05 0.05 0.03 0.02 -0.01 -0.01 41 6 0.01 -0.08 -0.03 0.10 0.06 0.02 -0.04 -0.02 -0.01 42 6 0.00 0.00 0.03 -0.06 -0.01 0.01 0.02 0.02 0.06 43 6 0.02 -0.01 -0.01 -0.04 -0.03 -0.06 0.03 0.01 0.03 44 6 0.01 0.00 0.02 0.03 0.00 -0.02 0.07 0.01 0.02 45 6 0.01 0.00 0.00 -0.02 0.00 0.01 -0.07 -0.01 0.02 46 6 -0.03 0.00 -0.01 0.05 0.00 0.01 0.06 0.01 -0.02 47 6 0.00 -0.08 0.05 0.00 0.02 -0.01 0.03 0.05 -0.03 48 6 0.02 0.02 -0.02 0.02 -0.04 0.04 -0.08 0.02 -0.02 49 6 -0.03 -0.01 0.00 -0.05 0.07 0.00 0.02 -0.04 0.00 50 6 0.02 0.06 -0.01 -0.01 0.01 0.01 0.04 -0.06 0.01 51 6 0.01 -0.04 -0.04 0.04 -0.07 -0.06 -0.05 -0.04 -0.03 52 6 -0.01 0.02 0.01 -0.03 -0.04 -0.02 0.05 0.04 0.02 53 6 -0.01 0.04 0.07 0.08 0.04 0.05 -0.05 0.02 0.03 54 6 0.03 -0.02 0.03 -0.04 -0.01 0.02 -0.09 -0.01 0.04 55 6 0.00 -0.04 0.02 -0.04 0.06 -0.03 0.03 -0.04 0.03 56 6 0.01 0.04 -0.04 0.06 -0.02 0.01 -0.07 0.01 0.00 57 6 0.03 -0.03 0.00 -0.02 0.06 0.01 0.06 0.05 0.00 58 6 -0.02 0.04 -0.02 -0.03 -0.08 0.02 0.03 0.07 -0.01 59 6 0.00 -0.07 -0.06 0.07 -0.05 -0.05 -0.08 -0.03 -0.02 60 6 -0.03 0.06 0.02 -0.05 -0.03 0.00 0.02 -0.05 -0.02 61 6 -0.02 0.03 0.05 0.05 0.04 0.07 -0.08 0.02 0.03 62 6 -0.09 -0.05 0.00 0.06 -0.02 -0.01 0.07 0.01 -0.01 63 6 0.00 0.07 0.06 -0.07 -0.05 -0.05 -0.08 0.03 0.03 64 6 0.06 0.01 0.00 0.05 0.03 0.01 0.08 -0.01 -0.02 65 6 0.00 0.00 -0.03 0.06 -0.01 0.01 0.02 -0.02 -0.06 66 6 -0.02 -0.03 -0.05 -0.05 0.04 0.07 -0.07 -0.02 -0.03 67 6 0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.01 0.03 68 6 0.01 0.00 0.03 -0.01 0.00 -0.06 0.03 -0.01 0.07 69 6 0.00 0.09 -0.05 0.02 -0.04 0.03 -0.04 0.00 0.00 70 6 -0.04 -0.01 0.01 -0.01 0.03 -0.03 0.02 0.01 -0.01 71 6 0.00 0.00 0.00 0.00 0.02 0.00 0.05 0.00 0.00 72 6 0.01 -0.08 0.02 0.06 -0.04 0.00 -0.05 0.01 0.00 73 6 0.01 0.04 0.04 -0.04 -0.07 -0.06 -0.05 0.04 0.03 74 6 0.01 0.00 0.00 0.00 0.06 0.04 0.02 0.00 0.00 75 6 0.09 -0.01 -0.05 0.02 0.02 0.07 0.03 0.01 0.03 76 6 -0.01 -0.04 -0.07 -0.08 0.04 0.05 -0.05 -0.02 -0.02 77 6 -0.08 0.02 -0.04 0.04 0.00 -0.01 0.07 0.02 -0.07 78 6 0.04 -0.01 0.08 -0.01 0.01 -0.05 0.06 0.02 -0.07 79 6 0.05 0.12 -0.07 0.03 -0.08 0.05 -0.09 -0.03 0.02 80 6 0.01 -0.04 0.05 -0.03 0.05 -0.04 0.02 -0.05 0.05 81 6 0.04 -0.15 0.03 0.05 0.04 -0.01 -0.09 0.02 -0.01 82 6 0.00 -0.09 0.05 -0.02 -0.04 0.03 -0.04 0.00 0.00 83 6 0.05 0.00 0.00 0.00 0.04 -0.02 0.05 0.00 0.00 84 6 -0.03 0.02 0.00 0.05 0.07 0.00 0.02 0.05 0.00 85 6 0.01 0.08 -0.02 -0.06 -0.04 0.00 -0.05 0.00 0.00 86 6 -0.02 -0.03 -0.03 0.00 0.05 0.06 0.05 -0.08 -0.06 87 6 -0.01 -0.02 -0.01 0.03 -0.04 -0.02 0.05 -0.04 -0.02 88 6 -0.07 0.03 0.12 -0.02 -0.02 -0.10 -0.10 0.02 0.06 89 6 -0.03 0.03 0.05 0.06 -0.06 -0.08 0.01 0.04 0.07 90 6 -0.03 0.02 -0.17 0.02 -0.02 0.15 -0.11 0.00 -0.02 91 6 0.00 0.08 -0.05 0.00 0.02 -0.01 0.03 -0.05 0.03 92 6 -0.04 0.01 -0.01 0.01 0.03 -0.03 0.02 -0.02 0.01 93 6 0.03 -0.10 -0.01 -0.05 -0.08 -0.01 -0.09 0.02 0.00 94 6 0.02 -0.06 0.01 0.01 0.01 0.01 0.04 0.05 -0.01 95 6 0.06 0.08 0.03 -0.06 0.04 0.01 -0.11 0.00 0.00 96 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.08 0.01 -0.01 97 6 0.01 0.00 -0.03 0.01 0.00 -0.06 0.03 0.01 -0.07 98 6 0.02 -0.02 0.02 -0.02 -0.04 0.04 -0.08 -0.02 0.02 99 6 0.10 -0.03 0.09 -0.04 0.02 -0.05 0.06 0.00 0.01 100 6 -0.08 0.01 -0.03 -0.01 0.00 0.00 0.11 0.02 0.00 101 6 -0.09 0.05 0.00 -0.06 -0.02 -0.01 0.07 -0.01 0.01 102 6 0.06 -0.01 0.00 -0.05 0.03 0.01 0.08 0.01 0.02 103 6 0.01 0.00 -0.02 -0.03 0.00 -0.02 0.08 -0.01 -0.01 104 6 -0.03 0.00 0.01 -0.05 0.00 0.01 0.06 -0.01 0.01 105 6 0.01 -0.04 0.02 -0.01 0.03 -0.02 0.08 0.01 -0.02 106 6 -0.07 0.07 -0.01 0.07 0.01 0.00 0.09 -0.03 -0.01 107 6 -0.04 0.01 0.02 0.11 -0.02 -0.03 0.08 0.02 0.01 108 6 0.04 -0.03 -0.05 -0.02 0.02 0.04 0.12 -0.01 -0.05 109 6 -0.01 -0.02 -0.02 -0.01 0.01 0.02 -0.02 -0.02 -0.01 110 1 -0.04 -0.05 -0.06 -0.09 -0.08 -0.06 -0.07 -0.06 -0.09 111 6 0.05 -0.08 0.02 -0.01 -0.02 0.01 -0.03 0.03 0.00 112 1 -0.05 0.13 0.04 -0.12 0.15 -0.03 -0.04 0.02 -0.04 113 6 -0.01 0.02 0.04 -0.01 -0.02 -0.02 -0.02 0.01 0.03 114 1 0.08 -0.03 -0.12 -0.05 0.02 0.03 -0.04 0.05 0.03 115 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 0.00 -0.02 116 1 0.07 -0.04 0.13 -0.06 0.02 -0.05 -0.05 0.05 -0.06 117 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.01 118 1 -0.04 -0.06 0.05 -0.03 -0.01 0.01 -0.06 -0.04 0.08 119 6 0.03 -0.06 0.00 0.04 0.00 0.01 -0.02 0.02 -0.01 120 1 -0.04 0.09 -0.04 0.05 -0.01 -0.02 -0.08 0.12 0.03 121 6 -0.01 0.05 0.02 0.03 -0.01 0.00 -0.02 -0.02 -0.02 122 1 0.00 0.07 0.00 0.14 0.18 0.07 -0.06 -0.09 -0.01 123 6 0.00 0.02 0.11 0.00 0.01 0.06 -0.03 0.01 0.02 124 1 0.10 -0.08 -0.06 0.05 -0.04 -0.02 -0.10 0.00 0.14 125 6 -0.03 0.00 -0.10 -0.01 0.00 -0.07 -0.01 0.01 -0.04 126 1 0.02 -0.05 -0.02 0.05 -0.03 0.04 -0.02 -0.03 -0.04 127 6 0.01 0.07 -0.04 -0.01 0.02 0.00 -0.03 -0.01 0.02 128 1 0.01 0.08 0.01 -0.02 0.01 -0.01 -0.10 -0.14 0.05 129 6 -0.03 0.00 0.10 0.01 0.00 -0.07 -0.01 -0.01 0.04 130 1 0.02 0.05 0.02 -0.05 -0.03 0.04 -0.01 0.03 0.03 131 6 0.03 0.06 0.00 -0.04 0.00 0.01 -0.02 -0.02 0.01 132 1 -0.04 -0.09 0.04 -0.05 -0.01 -0.02 -0.09 -0.12 -0.03 133 6 0.01 -0.07 0.04 0.01 0.02 0.00 -0.03 0.01 -0.02 134 1 0.01 -0.08 -0.01 0.02 0.01 -0.01 -0.10 0.14 -0.05 135 6 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.02 -0.01 136 1 -0.04 0.06 -0.05 0.03 -0.01 0.02 -0.07 0.05 -0.08 137 6 0.05 0.08 -0.02 0.01 -0.02 0.01 -0.03 -0.03 0.00 138 1 -0.05 -0.13 -0.04 0.12 0.15 -0.03 -0.03 -0.02 0.04 139 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 0.00 0.02 140 1 0.07 0.04 -0.13 0.06 0.02 -0.05 -0.05 -0.05 0.06 141 6 -0.01 0.02 0.02 0.01 0.01 0.02 -0.02 0.02 0.01 142 1 -0.04 0.05 0.06 0.09 -0.08 -0.06 -0.07 0.06 0.08 143 6 -0.01 -0.02 -0.04 0.01 -0.02 -0.02 -0.02 -0.01 -0.03 144 1 0.08 0.03 0.12 0.05 0.02 0.03 -0.05 -0.05 -0.03 145 6 0.00 -0.02 -0.11 0.00 0.01 0.06 -0.03 -0.01 -0.02 146 1 0.10 0.08 0.06 -0.05 -0.04 -0.02 -0.10 0.00 -0.15 147 6 -0.01 -0.05 -0.02 -0.03 -0.01 0.00 -0.02 0.02 0.02 148 1 0.00 -0.07 0.00 -0.14 0.18 0.07 -0.06 0.08 0.01 149 6 -0.08 0.00 0.00 0.00 0.00 -0.02 0.07 0.00 0.00 150 6 -0.03 0.00 0.00 0.00 0.01 -0.01 0.04 0.00 0.00 151 1 -0.08 0.00 0.00 0.00 -0.26 -0.21 0.08 0.00 0.00 152 1 0.05 0.00 0.00 0.00 0.05 -0.05 -0.17 0.00 0.00 328 329 330 A A A Frequencies -- 1360.2401 1361.4009 1365.1199 Red. masses -- 6.7874 7.4162 8.3733 Frc consts -- 7.3992 8.0985 9.1937 IR Inten -- 8.7095 2.6082 1.6441 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 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0.06 0.05 -0.01 0.04 0.03 0.00 0.00 0.00 142 1 -0.04 0.03 0.09 -0.02 0.02 0.08 0.08 -0.11 -0.11 143 6 -0.04 -0.03 -0.07 -0.03 -0.03 -0.05 0.03 0.01 0.02 144 1 -0.06 -0.10 -0.04 0.01 -0.01 0.04 0.00 -0.01 -0.04 145 6 0.01 0.01 0.02 -0.02 0.00 0.01 0.00 0.00 -0.03 146 1 0.09 0.02 0.16 0.03 0.01 0.09 0.06 0.03 0.07 147 6 -0.01 0.03 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.01 148 1 0.04 -0.05 -0.04 0.06 -0.08 -0.01 0.01 -0.03 -0.02 149 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 -0.02 150 6 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 151 1 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.11 152 1 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 -0.01 334 335 336 A A A Frequencies -- 1369.6540 1374.7785 1376.7224 Red. masses -- 10.7023 9.0760 10.0701 Frc consts -- 11.8291 10.1067 11.2454 IR Inten -- 11.0453 0.0353 16.3248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 -0.02 0.01 -0.01 0.07 -0.02 0.02 2 6 0.00 0.05 -0.04 0.03 0.04 -0.03 0.03 -0.05 0.04 3 6 0.06 -0.03 0.03 0.04 -0.02 0.01 -0.06 0.03 -0.03 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0.01 60 6 0.01 -0.06 -0.02 -0.07 0.02 0.01 -0.01 -0.03 -0.01 61 6 -0.07 0.01 0.01 0.03 -0.01 -0.02 -0.02 0.02 0.04 62 6 0.06 0.01 0.00 0.05 -0.01 0.00 -0.06 -0.04 0.00 63 6 -0.04 0.03 0.02 -0.04 0.00 0.01 -0.04 -0.01 -0.01 64 6 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.02 0.02 0.01 65 6 0.06 -0.02 -0.06 0.06 0.00 0.01 0.01 0.01 0.06 66 6 -0.07 -0.01 -0.01 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 67 6 0.02 -0.01 0.05 -0.04 0.03 -0.07 -0.08 0.02 -0.06 68 6 0.05 -0.01 0.05 -0.07 0.00 0.02 0.00 0.00 -0.06 69 6 -0.06 0.01 -0.01 0.14 0.03 -0.02 0.03 -0.14 0.08 70 6 0.01 0.04 -0.04 -0.08 -0.05 0.05 0.08 0.00 0.00 71 6 -0.05 0.00 0.00 0.00 0.13 0.02 -0.08 0.00 0.00 72 6 0.08 -0.03 0.01 -0.07 -0.04 0.01 0.01 0.14 -0.03 73 6 0.09 0.06 0.04 0.11 -0.05 -0.04 0.00 -0.07 -0.06 74 6 -0.14 0.00 0.00 0.00 -0.08 -0.03 0.09 0.00 0.00 75 6 0.06 -0.01 -0.01 -0.07 0.00 0.01 -0.01 0.02 0.07 76 6 0.03 -0.04 -0.07 0.01 0.04 0.06 -0.05 0.03 0.04 77 6 0.02 -0.01 0.03 -0.05 0.03 -0.07 0.09 -0.02 0.04 78 6 -0.04 -0.01 0.03 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0.05 0.01 -0.05 0.07 0.00 0.02 0.00 0.00 0.06 98 6 -0.03 -0.09 0.10 -0.05 -0.01 0.01 0.00 0.03 -0.03 99 6 -0.04 -0.01 0.02 0.02 0.01 -0.01 0.07 0.02 -0.02 100 6 0.06 0.03 -0.03 -0.04 -0.02 0.01 -0.06 -0.03 0.03 101 6 0.06 -0.01 0.00 -0.05 -0.01 0.00 -0.06 0.04 0.00 102 6 0.04 0.02 0.01 0.03 0.00 0.00 0.02 -0.02 -0.01 103 6 0.03 -0.01 -0.01 0.02 0.00 0.02 0.05 -0.02 -0.06 104 6 0.09 -0.01 0.03 -0.03 0.00 0.01 0.01 0.00 0.05 105 6 0.08 0.02 -0.02 -0.02 0.02 -0.01 -0.02 -0.04 0.03 106 6 -0.11 0.04 0.01 0.05 -0.01 0.00 -0.05 0.05 -0.01 107 6 -0.11 -0.04 -0.01 0.01 0.01 0.01 -0.03 0.00 0.00 108 6 -0.04 0.01 0.02 -0.05 -0.01 0.00 0.13 -0.01 -0.03 109 6 -0.01 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.02 -0.02 110 1 -0.03 -0.02 -0.03 0.06 0.04 0.02 -0.02 -0.06 -0.07 111 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.01 -0.06 0.02 112 1 -0.04 0.10 -0.05 -0.06 0.10 -0.03 -0.01 -0.01 0.04 113 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.03 0.02 0.03 114 1 -0.03 0.04 0.04 0.06 -0.03 -0.07 0.03 -0.03 -0.09 115 6 -0.02 0.03 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-0.01 0.01 0.03 -0.06 0.03 134 1 0.00 -0.02 0.04 0.02 0.01 -0.02 -0.03 0.01 -0.05 135 6 -0.03 0.05 -0.06 0.01 0.01 -0.02 0.03 -0.01 0.01 136 1 0.03 -0.06 0.00 0.06 -0.05 0.03 -0.04 0.09 -0.08 137 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 0.06 -0.02 138 1 -0.04 -0.10 0.05 0.06 0.10 -0.03 -0.01 0.01 -0.04 139 6 -0.02 -0.03 0.08 0.02 -0.01 0.02 -0.03 0.00 0.00 140 1 0.00 -0.07 0.01 0.06 0.01 -0.05 0.03 0.04 -0.10 141 6 -0.01 0.01 0.00 -0.02 -0.01 -0.01 0.02 0.02 0.02 142 1 -0.03 0.02 0.03 -0.06 0.04 0.02 -0.02 0.06 0.07 143 6 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.03 -0.02 -0.03 144 1 -0.03 -0.04 -0.04 -0.06 -0.03 -0.07 0.03 0.03 0.09 145 6 0.02 0.01 0.01 -0.01 0.00 -0.02 -0.04 -0.02 -0.05 146 1 0.01 -0.02 -0.01 0.11 0.05 0.19 -0.04 0.04 -0.05 147 6 0.02 -0.08 -0.04 -0.01 0.01 0.01 0.01 -0.04 -0.01 148 1 0.00 -0.05 0.05 0.00 -0.02 -0.02 -0.01 -0.03 0.01 149 6 -0.13 0.00 0.00 0.00 0.00 -0.02 0.10 0.00 0.00 150 6 0.05 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 151 1 0.02 0.00 0.00 0.00 -0.02 -0.04 0.15 0.00 0.00 152 1 0.11 0.00 0.00 0.00 0.01 0.00 -0.15 0.00 0.00 337 338 339 A A A Frequencies -- 1384.3643 1386.9367 1388.6373 Red. masses -- 10.0101 9.2021 9.1216 Frc consts -- 11.3029 10.4292 10.3634 IR Inten -- 0.8451 1.4007 8.6222 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.03 -0.02 -0.01 0.02 0.05 0.02 -0.06 2 6 -0.05 0.00 0.01 -0.08 0.03 -0.01 -0.03 -0.02 0.01 3 6 -0.02 0.01 -0.02 0.11 0.00 -0.02 0.05 -0.03 0.03 4 6 0.05 0.11 0.00 0.05 0.04 0.00 0.09 0.11 0.01 5 6 0.07 -0.02 0.01 -0.03 -0.03 0.01 -0.02 0.02 0.00 6 6 -0.05 -0.03 -0.03 -0.07 -0.06 -0.05 -0.06 0.05 0.03 7 6 0.03 -0.03 -0.01 0.04 0.01 0.00 0.09 -0.09 -0.03 8 6 0.04 0.00 0.02 0.04 0.01 0.03 -0.01 0.01 0.04 9 6 0.04 0.04 0.07 -0.01 0.04 0.06 0.03 -0.01 -0.03 10 6 -0.06 0.00 0.00 0.00 0.02 -0.02 0.00 -0.03 0.06 11 6 -0.03 0.01 -0.08 -0.01 0.00 -0.04 0.00 0.00 -0.04 12 6 -0.09 0.03 0.02 0.10 -0.04 -0.02 0.06 0.03 0.04 13 6 -0.02 0.01 0.07 -0.08 -0.01 -0.03 -0.04 0.02 0.04 14 6 0.03 -0.04 -0.05 0.07 0.02 0.06 -0.08 -0.03 -0.06 15 6 0.04 0.00 0.00 0.16 0.00 0.02 -0.02 -0.04 0.07 16 6 -0.07 0.00 -0.04 -0.09 0.01 -0.03 -0.02 -0.01 0.04 17 6 -0.01 -0.04 0.03 -0.07 0.04 -0.03 0.01 -0.09 0.06 18 6 0.04 0.03 -0.04 0.04 -0.01 0.01 -0.04 0.09 -0.11 19 6 -0.01 0.00 0.01 0.03 -0.01 0.00 0.03 -0.06 0.00 20 6 -0.10 -0.02 0.00 -0.06 -0.07 0.01 -0.10 0.03 -0.01 21 6 -0.01 0.00 0.00 0.00 0.06 0.05 0.00 -0.07 -0.06 22 6 0.03 -0.02 -0.01 0.06 0.02 0.01 -0.02 0.05 0.02 23 6 0.04 0.00 -0.02 -0.04 0.01 0.03 0.01 0.01 0.04 24 6 -0.06 0.00 0.00 0.00 -0.05 -0.09 0.00 0.02 0.03 25 6 0.10 0.01 -0.04 -0.03 -0.02 0.04 0.01 0.03 -0.05 26 6 -0.03 -0.01 0.08 0.01 0.00 -0.04 0.00 0.00 -0.04 27 6 0.04 0.01 -0.01 0.05 0.03 -0.01 -0.03 0.00 0.00 28 6 0.09 -0.07 -0.01 -0.03 0.04 0.00 -0.01 -0.04 0.00 29 6 -0.08 0.01 -0.01 -0.02 -0.05 0.01 0.06 0.00 0.01 30 6 -0.02 0.03 0.03 -0.03 0.10 0.08 0.02 -0.03 -0.02 31 6 0.04 0.01 -0.01 -0.07 -0.02 -0.01 -0.03 0.01 0.00 32 6 0.00 -0.05 -0.20 -0.01 -0.01 -0.01 -0.06 -0.02 -0.06 33 6 0.07 0.01 0.01 0.05 -0.05 -0.08 0.15 0.01 0.02 34 6 0.03 0.03 -0.06 -0.03 -0.01 0.02 0.03 0.07 -0.09 35 6 0.00 -0.03 0.17 -0.07 -0.01 0.04 0.00 0.00 0.01 36 6 -0.02 0.00 0.00 0.00 -0.07 0.03 0.00 0.12 -0.07 37 6 0.01 0.01 -0.01 0.06 0.04 -0.03 0.09 -0.07 0.08 38 6 -0.01 0.00 -0.01 -0.03 -0.01 0.00 -0.03 -0.06 0.00 39 6 0.08 0.00 0.00 0.00 0.05 -0.02 0.00 -0.01 0.00 40 6 -0.05 0.03 0.03 0.07 -0.06 -0.05 0.06 0.05 0.03 41 6 0.03 0.02 0.01 -0.06 0.02 0.01 0.02 0.05 0.02 42 6 -0.04 0.01 0.02 0.00 -0.01 -0.06 -0.02 -0.02 -0.04 43 6 0.04 -0.04 -0.07 0.01 0.04 0.06 -0.03 -0.01 -0.02 44 6 0.05 0.01 0.04 0.00 0.01 0.03 0.14 0.02 0.02 45 6 -0.11 0.01 -0.01 -0.08 0.00 0.01 -0.06 0.00 0.01 46 6 0.12 0.01 -0.04 0.11 0.01 -0.03 0.01 0.01 -0.03 47 6 0.05 -0.03 0.01 0.09 -0.09 0.04 0.05 0.03 -0.02 48 6 -0.04 -0.05 0.06 -0.07 0.00 0.00 -0.02 -0.02 0.01 49 6 -0.12 0.10 0.01 -0.10 0.01 0.01 -0.07 -0.07 0.00 50 6 -0.01 0.10 -0.02 0.11 0.08 -0.02 0.02 0.05 -0.01 51 6 0.05 0.00 -0.01 0.10 -0.05 -0.04 0.06 0.05 0.03 52 6 -0.01 -0.12 -0.05 0.00 -0.06 -0.03 -0.07 0.04 0.02 53 6 -0.03 0.06 0.10 0.01 0.04 0.05 -0.04 0.00 0.01 54 6 0.03 -0.03 0.06 0.03 -0.01 0.02 -0.03 0.07 -0.09 55 6 -0.01 0.04 -0.03 0.07 0.04 -0.03 -0.01 -0.09 0.06 56 6 0.01 -0.01 0.01 -0.06 0.04 -0.03 -0.09 -0.07 0.08 57 6 0.05 -0.11 0.00 -0.05 0.04 0.00 -0.09 0.11 0.01 58 6 -0.10 0.02 0.00 0.06 -0.07 0.01 0.10 0.03 -0.01 59 6 0.03 0.08 0.06 0.01 -0.01 0.00 0.08 -0.03 -0.03 60 6 0.03 0.03 0.01 -0.04 0.01 0.00 -0.09 -0.09 -0.03 61 6 -0.03 -0.02 -0.02 0.03 -0.01 -0.01 0.11 0.02 0.02 62 6 -0.06 -0.03 0.00 0.06 -0.01 -0.01 -0.04 -0.03 0.00 63 6 0.03 -0.08 -0.06 -0.01 -0.01 0.00 -0.08 -0.04 -0.03 64 6 -0.06 0.05 0.03 -0.04 0.00 0.00 0.08 0.04 0.01 65 6 -0.04 -0.01 -0.02 0.00 -0.01 -0.06 0.02 -0.02 -0.04 66 6 -0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.11 0.02 0.02 67 6 0.10 -0.01 0.04 0.03 -0.02 0.04 -0.01 0.03 -0.05 68 6 -0.01 -0.01 0.01 0.01 -0.01 0.06 0.05 0.00 0.03 69 6 -0.04 0.00 0.00 -0.03 0.07 -0.04 0.06 0.00 -0.01 70 6 -0.01 0.03 -0.03 -0.06 0.05 -0.05 -0.06 -0.06 0.07 71 6 0.08 0.00 0.00 0.00 -0.03 -0.01 0.00 0.06 0.02 72 6 0.04 -0.09 0.01 0.03 -0.08 0.01 0.05 0.02 -0.01 73 6 0.05 0.00 0.01 -0.10 -0.05 -0.04 -0.06 0.05 0.03 74 6 -0.05 0.00 0.00 0.00 0.14 0.06 0.00 -0.11 -0.04 75 6 0.00 0.05 0.20 0.01 -0.01 -0.01 0.07 -0.02 -0.06 76 6 -0.03 -0.06 -0.10 -0.01 0.04 0.05 0.04 0.00 0.00 77 6 0.04 0.00 0.00 -0.16 0.00 0.02 0.02 -0.04 0.07 78 6 0.00 0.03 -0.17 0.07 -0.01 0.04 0.00 0.00 0.01 79 6 -0.05 0.00 -0.01 0.08 0.03 -0.01 0.03 -0.02 0.01 80 6 0.04 -0.03 0.04 -0.04 -0.01 0.01 0.04 0.09 -0.11 81 6 0.07 0.02 -0.01 0.03 -0.03 0.01 0.02 0.02 0.00 82 6 -0.04 0.00 0.00 0.03 0.07 -0.04 -0.05 0.00 -0.01 83 6 0.04 0.00 0.00 0.00 -0.07 0.08 0.00 0.05 -0.05 84 6 -0.12 -0.10 -0.01 0.10 0.01 0.01 0.07 -0.07 0.00 85 6 0.04 0.09 -0.01 -0.03 -0.08 0.01 -0.05 0.02 -0.01 86 6 -0.02 -0.03 -0.03 0.03 0.10 0.08 -0.02 -0.03 -0.02 87 6 -0.01 0.12 0.05 0.00 -0.06 -0.03 0.07 0.04 0.02 88 6 -0.02 -0.01 -0.07 0.08 -0.01 -0.03 0.04 0.02 0.04 89 6 0.07 -0.01 -0.01 -0.05 -0.05 -0.08 -0.15 0.01 0.02 90 6 -0.07 0.00 0.04 0.09 0.01 -0.03 0.02 -0.01 0.04 91 6 0.05 0.03 -0.01 -0.09 -0.09 0.04 -0.05 0.03 -0.02 92 6 -0.01 -0.03 0.03 0.06 0.05 -0.05 0.06 -0.06 0.07 93 6 0.09 0.07 0.01 0.03 0.04 0.00 0.01 -0.04 0.00 94 6 -0.01 -0.10 0.02 -0.11 0.08 -0.02 -0.02 0.05 0.00 95 6 0.04 -0.01 0.01 0.07 -0.02 -0.01 0.03 0.01 0.00 96 6 -0.11 -0.01 0.01 0.08 0.00 0.01 0.06 0.00 0.01 97 6 -0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.05 0.00 0.03 98 6 -0.04 0.05 -0.06 0.07 0.00 0.00 0.02 -0.02 0.01 99 6 0.09 0.02 -0.03 0.02 -0.01 0.02 -0.05 0.02 -0.06 100 6 -0.02 -0.01 0.02 -0.11 0.00 -0.02 -0.05 -0.03 0.03 101 6 -0.06 0.03 0.00 -0.06 -0.01 -0.01 0.04 -0.03 0.00 102 6 -0.06 -0.05 -0.03 0.04 0.00 0.00 -0.08 0.04 0.01 103 6 0.05 -0.01 -0.04 0.00 0.01 0.03 -0.14 0.02 0.02 104 6 0.12 -0.01 0.04 -0.11 0.01 -0.03 -0.01 0.01 -0.03 105 6 0.04 -0.01 0.01 -0.05 0.03 -0.01 0.03 0.00 0.00 106 6 -0.08 -0.01 0.01 0.02 -0.05 0.01 -0.06 0.00 0.01 107 6 -0.09 -0.03 -0.02 -0.10 -0.04 -0.02 -0.06 0.03 0.04 108 6 0.03 0.04 0.06 -0.07 0.02 0.05 0.09 -0.03 -0.06 109 6 0.03 0.03 0.03 0.02 0.01 0.01 -0.03 -0.02 0.00 110 1 -0.02 -0.05 -0.02 0.01 -0.02 -0.01 -0.06 -0.03 -0.05 111 6 0.00 -0.02 0.00 -0.04 0.03 0.00 0.01 -0.01 0.00 112 1 0.05 -0.11 0.04 0.00 -0.06 -0.01 0.01 -0.01 0.01 113 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 0.01 114 1 -0.06 0.00 0.03 -0.01 0.00 0.01 -0.12 0.08 0.09 115 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.00 -0.01 0.01 116 1 -0.07 0.05 -0.07 -0.06 0.04 -0.03 0.00 0.00 0.00 117 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.02 0.01 -0.01 118 1 -0.01 0.00 0.03 -0.03 -0.02 0.05 0.00 -0.02 0.02 119 6 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.05 0.02 -0.01 120 1 0.07 -0.15 -0.03 0.00 -0.02 0.00 0.00 -0.09 0.01 121 6 0.05 0.03 0.02 -0.02 0.03 0.01 0.00 0.00 0.00 122 1 0.02 -0.03 -0.04 -0.14 -0.17 -0.08 -0.09 -0.14 -0.05 123 6 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.04 0.00 0.00 124 1 -0.02 -0.02 -0.02 -0.06 0.01 0.08 0.06 -0.01 -0.04 125 6 -0.02 0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 0.01 126 1 -0.09 0.00 -0.09 0.02 -0.01 -0.01 -0.05 0.01 -0.03 127 6 0.02 0.02 -0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.01 128 1 -0.02 -0.05 0.04 -0.11 -0.16 0.07 -0.08 -0.08 0.06 129 6 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 0.02 0.00 0.01 130 1 -0.09 0.00 0.09 -0.02 -0.01 -0.01 0.05 0.01 -0.04 131 6 0.00 0.02 0.00 0.00 -0.01 -0.01 0.05 0.02 -0.01 132 1 0.07 0.15 0.03 0.00 -0.02 0.00 0.00 -0.08 0.01 133 6 0.02 -0.02 0.01 0.02 -0.01 0.01 0.01 0.03 -0.01 134 1 -0.02 0.05 -0.04 0.11 -0.16 0.07 0.08 -0.08 0.06 135 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.01 -0.01 136 1 -0.01 0.00 -0.03 0.03 -0.02 0.05 0.00 -0.02 0.02 137 6 0.00 0.02 0.00 0.04 0.03 0.00 -0.01 -0.01 0.00 138 1 0.05 0.11 -0.04 0.00 -0.06 -0.01 -0.01 -0.01 0.01 139 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.00 -0.01 0.00 140 1 -0.07 -0.05 0.07 0.06 0.04 -0.03 0.00 -0.01 0.00 141 6 0.03 -0.03 -0.03 -0.02 0.01 0.01 0.02 -0.02 0.00 142 1 -0.02 0.05 0.02 -0.01 -0.02 -0.01 0.05 -0.03 -0.05 143 6 -0.03 0.02 0.02 0.00 -0.01 -0.01 0.04 -0.01 0.01 144 1 -0.06 0.00 -0.03 0.01 0.00 0.01 0.11 0.08 0.09 145 6 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.04 0.00 0.00 146 1 -0.02 0.02 0.02 0.06 0.01 0.08 -0.06 -0.01 -0.04 147 6 0.05 -0.03 -0.02 0.02 0.03 0.01 0.00 0.00 0.00 148 1 0.02 0.03 0.04 0.14 -0.17 -0.08 0.09 -0.14 -0.05 149 6 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.01 150 6 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 151 1 0.05 0.00 0.00 0.00 0.00 -0.09 0.00 0.11 0.16 152 1 -0.03 0.00 0.00 0.00 -0.04 0.02 0.00 -0.13 0.07 340 341 342 A A A Frequencies -- 1388.7985 1392.8170 1394.2515 Red. masses -- 9.1968 9.3145 6.9588 Frc consts -- 10.4512 10.6463 7.9702 IR Inten -- 0.7728 7.5960 2.6139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.08 0.00 0.00 0.10 0.01 -0.05 2 6 0.09 0.05 -0.03 0.02 -0.01 0.00 -0.05 -0.03 0.02 3 6 -0.07 0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.01 4 6 -0.06 -0.01 0.00 0.01 0.11 0.01 0.09 -0.04 0.00 5 6 0.01 -0.08 0.02 0.04 0.01 -0.01 -0.11 0.03 0.00 6 6 0.02 0.10 0.08 0.00 -0.01 -0.01 0.02 0.02 0.01 7 6 0.07 0.02 0.01 0.00 -0.06 -0.02 0.05 0.06 0.03 8 6 -0.08 0.03 0.09 -0.02 0.02 0.07 0.02 0.00 -0.01 9 6 0.07 -0.07 -0.13 0.09 0.02 0.04 -0.05 0.00 0.01 10 6 -0.07 0.00 0.00 0.00 0.01 -0.02 -0.08 0.00 0.00 11 6 0.06 0.00 -0.02 -0.04 0.01 -0.08 0.05 0.00 -0.02 12 6 0.05 0.00 0.00 0.01 0.02 0.01 0.00 -0.02 -0.01 13 6 -0.07 0.00 0.00 0.09 0.01 0.04 0.00 0.00 -0.02 14 6 0.05 0.00 0.01 -0.13 -0.01 -0.03 0.01 0.00 0.00 15 6 0.03 0.03 -0.05 -0.04 -0.01 0.01 -0.04 0.01 -0.03 16 6 0.05 0.00 -0.02 0.07 0.00 -0.01 -0.04 -0.01 0.09 17 6 -0.07 -0.11 0.07 0.05 0.03 -0.01 -0.11 0.01 -0.01 18 6 -0.03 -0.03 0.03 -0.05 0.01 -0.01 0.14 0.00 0.00 19 6 0.08 -0.04 0.00 -0.05 -0.02 0.00 -0.02 0.11 0.01 20 6 -0.01 0.13 -0.03 0.00 -0.07 0.01 0.02 -0.05 0.00 21 6 0.06 0.00 0.00 0.00 -0.04 -0.03 -0.06 0.00 0.00 22 6 -0.09 -0.03 -0.01 -0.04 0.02 0.01 0.01 -0.11 -0.04 23 6 -0.08 -0.03 -0.10 0.02 0.02 0.07 0.02 0.00 0.01 24 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 25 6 0.02 -0.04 0.10 -0.11 0.00 -0.01 0.00 -0.01 0.01 26 6 0.06 0.00 0.02 0.04 0.01 -0.08 0.05 0.00 0.02 27 6 -0.08 0.01 -0.01 -0.11 0.06 -0.05 -0.01 -0.01 0.00 28 6 0.05 0.02 0.00 0.11 0.04 0.01 0.00 -0.08 -0.01 29 6 -0.03 -0.02 0.00 -0.09 -0.08 0.01 0.00 0.03 -0.01 30 6 0.00 0.07 0.05 -0.13 0.01 0.01 0.01 0.00 0.00 31 6 -0.08 -0.02 -0.01 0.07 -0.01 0.00 -0.01 0.06 0.03 32 6 0.08 -0.01 -0.04 0.07 0.00 0.01 -0.02 0.01 0.03 33 6 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 0.00 -0.02 -0.02 34 6 0.00 -0.01 0.00 -0.01 0.02 -0.04 0.17 0.00 0.03 35 6 -0.06 -0.01 0.06 0.02 0.00 -0.03 -0.08 0.01 -0.05 36 6 -0.06 0.00 0.00 0.00 -0.08 0.04 0.03 0.00 0.00 37 6 0.09 0.04 -0.04 -0.01 -0.03 0.03 -0.01 0.03 -0.02 38 6 0.08 0.05 0.00 0.05 -0.02 0.00 -0.02 -0.11 -0.01 39 6 -0.03 0.00 0.00 0.00 0.14 -0.03 -0.02 0.00 0.00 40 6 0.02 -0.10 -0.08 0.00 -0.01 -0.01 0.02 -0.02 -0.01 41 6 -0.09 0.02 0.01 0.04 0.02 0.01 0.01 0.11 0.04 42 6 0.06 0.01 0.02 0.10 -0.01 -0.04 0.02 0.00 -0.01 43 6 0.07 0.07 0.13 -0.09 0.02 0.04 -0.05 0.00 -0.01 44 6 0.08 0.00 -0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.02 45 6 0.00 0.00 0.00 0.06 0.01 0.00 0.01 -0.01 0.03 46 6 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 -0.01 47 6 -0.02 -0.06 0.03 -0.02 -0.09 0.05 -0.02 0.03 -0.02 48 6 0.10 -0.01 0.00 0.10 -0.04 0.04 0.01 0.00 0.00 49 6 -0.07 -0.06 0.00 0.01 -0.08 -0.01 -0.02 -0.03 0.00 50 6 0.04 0.09 -0.02 -0.02 0.13 -0.03 0.02 0.02 0.00 51 6 -0.03 -0.03 -0.03 -0.01 -0.04 -0.03 -0.01 0.02 0.02 52 6 0.08 0.02 0.01 0.09 0.02 0.01 -0.01 0.02 0.01 53 6 -0.02 0.03 0.04 -0.06 0.03 0.05 0.06 -0.02 -0.02 54 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.17 0.00 -0.03 55 6 -0.07 0.11 -0.07 -0.05 0.03 -0.01 -0.11 -0.01 0.01 56 6 0.09 -0.04 0.04 0.01 -0.03 0.03 -0.01 -0.03 0.02 57 6 -0.06 0.01 0.00 -0.01 0.11 0.01 0.09 0.04 0.00 58 6 -0.02 -0.13 0.03 0.00 -0.07 0.01 0.02 0.05 0.00 59 6 -0.08 0.04 0.04 -0.06 -0.04 -0.04 -0.08 0.09 0.07 60 6 0.07 -0.01 -0.01 0.00 -0.06 -0.02 0.05 -0.06 -0.03 61 6 -0.10 -0.03 -0.04 -0.06 0.02 0.01 0.03 -0.04 -0.07 62 6 0.00 0.03 0.00 -0.03 -0.05 0.00 0.06 -0.02 -0.02 63 6 -0.08 -0.04 -0.04 0.06 -0.05 -0.04 -0.08 -0.09 -0.07 64 6 0.06 0.00 -0.01 -0.09 0.05 0.03 0.03 0.05 0.01 65 6 0.06 -0.01 -0.02 -0.10 -0.01 -0.04 0.02 0.00 0.01 66 6 -0.09 0.03 0.04 0.06 0.02 0.01 0.03 0.04 0.07 67 6 0.02 0.04 -0.10 0.11 0.00 -0.01 0.00 0.01 -0.01 68 6 -0.05 0.00 0.04 -0.11 0.00 0.03 -0.03 0.01 -0.05 69 6 0.06 0.06 -0.04 -0.07 0.03 -0.02 0.03 0.04 -0.02 70 6 -0.09 -0.07 0.08 0.02 0.01 -0.01 -0.02 -0.04 0.04 71 6 0.06 0.00 0.00 0.00 0.16 0.01 0.04 0.00 0.00 72 6 -0.02 -0.02 0.01 -0.07 -0.03 0.01 -0.02 -0.03 0.01 73 6 -0.03 0.03 0.03 0.01 -0.04 -0.03 -0.01 -0.02 -0.02 74 6 -0.03 0.00 0.00 0.00 -0.09 -0.03 0.02 0.00 0.00 75 6 0.08 0.01 0.04 -0.07 0.00 0.01 -0.02 -0.01 -0.03 76 6 -0.02 -0.03 -0.04 0.07 0.03 0.05 0.06 0.02 0.02 77 6 0.03 -0.02 0.05 0.04 -0.01 0.01 -0.04 -0.01 0.03 78 6 -0.06 0.01 -0.06 -0.02 0.00 -0.03 -0.08 -0.01 0.05 79 6 0.09 -0.05 0.03 -0.02 -0.01 0.00 -0.05 0.03 -0.02 80 6 -0.03 0.03 -0.03 0.05 0.01 -0.01 0.14 0.00 0.00 81 6 0.01 0.08 -0.02 -0.04 0.01 -0.01 -0.11 -0.03 0.00 82 6 0.06 -0.06 0.04 0.07 0.03 -0.02 0.03 -0.04 0.02 83 6 0.02 0.00 0.00 0.00 -0.08 0.08 0.00 0.00 0.00 84 6 -0.07 0.06 0.00 -0.01 -0.08 -0.01 -0.02 0.03 0.00 85 6 -0.02 0.02 -0.01 0.07 -0.03 0.01 -0.02 0.03 -0.01 86 6 0.00 -0.06 -0.05 0.13 0.01 0.01 0.01 0.00 0.00 87 6 0.08 -0.02 -0.01 -0.09 0.02 0.01 -0.01 -0.02 -0.01 88 6 -0.07 0.00 0.00 -0.09 0.01 0.04 0.00 0.00 0.02 89 6 -0.01 0.03 0.05 0.02 -0.02 -0.02 0.00 0.02 0.02 90 6 0.05 0.00 0.02 -0.07 0.00 -0.02 -0.04 0.01 -0.09 91 6 -0.01 0.06 -0.03 0.02 -0.09 0.05 -0.02 -0.03 0.02 92 6 -0.10 0.07 -0.08 -0.02 0.01 -0.01 -0.02 0.04 -0.04 93 6 0.05 -0.02 0.00 -0.11 0.04 0.01 0.00 0.08 0.01 94 6 0.04 -0.09 0.02 0.02 0.13 -0.03 0.02 -0.02 0.00 95 6 -0.08 0.02 0.01 -0.07 -0.01 0.00 -0.01 -0.06 -0.03 96 6 0.00 0.00 0.00 -0.06 0.01 0.00 0.01 0.01 -0.03 97 6 -0.05 0.00 -0.04 0.11 0.00 0.03 -0.03 -0.01 0.04 98 6 0.10 0.01 0.00 -0.10 -0.03 0.04 0.01 0.00 0.00 99 6 -0.03 0.00 -0.02 0.08 0.00 0.00 0.10 -0.01 0.05 100 6 -0.07 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 101 6 -0.01 -0.03 0.00 0.03 -0.05 0.00 0.06 0.02 0.02 102 6 0.06 0.00 0.01 0.09 0.05 0.03 0.03 -0.05 -0.01 103 6 0.08 0.00 0.01 0.02 0.00 0.02 -0.01 0.01 0.02 104 6 -0.01 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 0.01 105 6 -0.08 -0.01 0.01 0.11 0.06 -0.05 -0.01 0.01 0.00 106 6 -0.03 0.02 0.00 0.09 -0.08 0.01 0.00 -0.03 0.01 107 6 0.05 0.00 0.00 -0.01 0.02 0.01 0.00 0.02 0.01 108 6 0.05 0.00 -0.01 0.13 -0.01 -0.03 0.00 0.00 0.00 109 6 -0.02 -0.02 -0.01 0.03 0.02 0.01 0.02 0.05 0.05 110 1 -0.02 0.01 -0.01 0.04 0.01 0.04 -0.13 -0.17 -0.11 111 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 112 1 -0.01 0.04 0.00 0.04 -0.07 0.01 -0.12 0.23 -0.05 113 6 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.02 -0.03 -0.04 114 1 -0.06 0.06 0.07 0.01 -0.04 -0.03 -0.02 -0.05 -0.04 115 6 0.02 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.00 -0.01 116 1 -0.05 0.02 -0.09 0.01 -0.03 0.04 0.00 0.00 -0.01 117 6 0.01 0.02 -0.02 0.04 0.02 -0.01 0.00 0.00 0.01 118 1 0.05 0.05 -0.09 0.08 0.05 -0.08 0.02 0.01 -0.01 119 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.05 0.01 120 1 0.05 -0.11 -0.01 0.10 -0.18 -0.02 0.06 -0.07 0.01 121 6 0.00 0.01 0.00 0.00 0.03 0.01 0.01 -0.04 -0.01 122 1 -0.06 -0.11 -0.04 -0.05 -0.05 -0.04 0.05 0.02 0.03 123 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.01 0.01 0.04 124 1 -0.07 0.03 0.13 0.09 0.00 -0.12 0.05 -0.04 -0.07 125 6 -0.01 0.00 -0.01 0.03 -0.01 0.04 -0.02 0.00 -0.02 126 1 0.07 -0.01 0.13 0.02 0.03 0.02 -0.09 0.00 -0.14 127 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 128 1 0.08 0.09 -0.05 -0.03 -0.02 0.01 0.04 0.11 -0.08 129 6 -0.01 0.00 0.01 -0.03 -0.01 0.04 -0.02 0.00 0.02 130 1 0.06 0.01 -0.13 -0.02 0.03 0.02 -0.09 0.00 0.14 131 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.05 -0.01 132 1 0.05 0.12 0.01 -0.10 -0.18 -0.02 0.06 0.07 -0.01 133 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 134 1 0.07 -0.08 0.04 0.03 -0.02 0.01 0.04 -0.11 0.08 135 6 0.01 -0.02 0.02 -0.04 0.02 -0.01 0.00 0.00 -0.01 136 1 0.05 -0.05 0.08 -0.08 0.05 -0.08 0.02 -0.01 0.01 137 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 138 1 0.00 -0.04 0.00 -0.04 -0.07 0.01 -0.12 -0.23 0.05 139 6 0.02 0.02 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 140 1 -0.05 -0.01 0.09 -0.01 -0.03 0.04 0.00 0.00 0.01 141 6 -0.02 0.02 0.01 -0.03 0.02 0.01 0.02 -0.05 -0.05 142 1 -0.02 -0.01 0.01 -0.04 0.01 0.04 -0.13 0.17 0.11 143 6 -0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.03 0.04 144 1 -0.06 -0.06 -0.07 -0.01 -0.04 -0.03 -0.02 0.05 0.04 145 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.01 -0.01 -0.04 146 1 -0.07 -0.03 -0.12 -0.09 0.00 -0.12 0.05 0.04 0.07 147 6 0.00 -0.01 0.00 0.00 0.03 0.01 0.01 0.04 0.01 148 1 -0.06 0.11 0.04 0.05 -0.05 -0.04 0.05 -0.02 -0.03 149 6 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 150 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.14 0.00 0.00 151 1 0.03 0.00 0.00 0.00 0.11 0.11 -0.06 0.00 0.00 152 1 -0.03 0.00 0.00 0.00 -0.10 0.04 0.25 0.00 0.00 343 344 345 A A A Frequencies -- 1399.2472 1399.5893 1401.3155 Red. masses -- 9.0560 8.6091 7.6797 Frc consts -- 10.4466 9.9359 8.8852 IR Inten -- 8.3877 7.6395 0.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.03 -0.07 0.00 0.03 0.04 0.03 -0.06 2 6 -0.08 0.04 -0.02 0.06 -0.02 0.01 -0.03 0.08 -0.05 3 6 0.03 -0.03 0.02 -0.05 0.03 -0.02 0.04 -0.04 0.05 4 6 0.08 -0.03 -0.01 0.00 -0.04 0.00 -0.01 0.03 0.00 5 6 -0.09 -0.06 0.02 -0.06 0.01 0.00 -0.04 -0.09 0.02 6 6 -0.03 -0.02 -0.02 -0.07 -0.01 -0.01 -0.09 -0.02 -0.01 7 6 0.01 0.05 0.02 0.10 0.02 0.00 0.04 -0.01 0.00 8 6 0.01 -0.01 -0.02 0.09 -0.01 -0.03 0.03 0.02 0.09 9 6 -0.04 0.00 -0.01 -0.12 0.02 0.03 0.03 0.00 -0.01 10 6 0.00 0.04 -0.09 0.00 -0.01 0.04 -0.01 0.00 0.00 11 6 -0.07 0.00 0.01 0.09 -0.01 0.02 -0.02 0.01 -0.09 12 6 -0.09 0.04 0.02 -0.04 0.02 0.01 -0.03 0.00 -0.01 13 6 0.02 0.00 0.02 0.12 0.01 0.05 -0.03 -0.02 -0.09 14 6 -0.02 -0.02 -0.04 -0.10 -0.01 -0.04 0.03 0.02 0.03 15 6 0.04 0.01 -0.02 -0.11 0.01 -0.02 0.01 0.01 -0.02 16 6 -0.07 0.00 0.02 0.10 0.00 -0.04 -0.03 -0.01 0.09 17 6 -0.13 -0.07 0.04 0.04 0.03 -0.02 -0.05 -0.04 0.03 18 6 0.11 0.01 -0.01 0.00 -0.03 0.03 0.01 -0.01 0.01 19 6 0.05 0.03 0.01 0.03 0.00 0.00 0.06 -0.02 0.00 20 6 -0.06 0.06 -0.02 -0.02 0.00 0.00 -0.01 0.03 -0.01 21 6 0.00 0.03 0.01 0.00 0.05 0.04 0.04 0.00 0.00 22 6 0.07 -0.04 -0.01 0.05 0.00 0.01 0.03 0.05 0.02 23 6 -0.01 -0.01 -0.02 -0.09 -0.01 -0.03 0.03 -0.02 -0.09 24 6 0.00 0.02 0.04 0.00 -0.03 -0.07 -0.09 0.00 0.00 25 6 -0.01 -0.01 0.04 0.10 0.00 0.00 -0.01 0.03 -0.08 26 6 0.07 0.00 0.01 -0.09 -0.01 0.03 -0.02 -0.01 0.09 27 6 -0.01 0.00 0.00 0.04 0.01 0.00 0.00 0.06 -0.03 28 6 0.15 0.04 0.01 -0.01 0.02 0.00 -0.03 0.02 0.00 29 6 -0.11 -0.03 -0.01 -0.02 -0.02 0.00 0.00 -0.04 0.02 30 6 -0.11 0.03 0.02 -0.08 -0.02 -0.02 0.01 -0.01 0.00 31 6 0.09 -0.06 -0.02 0.10 0.00 0.01 0.05 -0.02 -0.01 32 6 0.07 -0.02 -0.09 0.11 0.01 0.02 0.00 0.00 0.00 33 6 0.03 0.00 0.01 -0.11 0.00 0.00 0.00 0.01 0.02 34 6 0.07 0.01 0.02 -0.02 0.00 -0.01 0.04 -0.04 0.08 35 6 -0.10 -0.01 0.04 0.06 0.01 -0.02 -0.05 0.00 -0.03 36 6 0.00 0.04 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-0.08 55 6 0.13 -0.07 0.04 -0.04 0.03 -0.02 -0.05 0.04 -0.03 56 6 -0.08 0.04 -0.03 0.06 -0.01 0.00 0.06 -0.06 0.06 57 6 -0.08 -0.03 -0.01 0.00 -0.04 0.00 -0.01 -0.03 0.00 58 6 0.06 0.06 -0.02 0.02 0.00 0.00 -0.01 -0.02 0.01 59 6 0.09 -0.01 -0.01 0.07 0.02 0.02 0.04 0.02 0.02 60 6 -0.01 0.05 0.02 -0.10 0.02 0.00 0.04 0.01 0.00 61 6 0.01 0.02 0.03 0.13 -0.02 -0.03 -0.06 -0.01 -0.03 62 6 0.05 0.05 0.00 0.05 0.02 0.00 0.04 0.04 0.00 63 6 -0.09 -0.01 -0.01 -0.07 0.02 0.02 0.04 -0.02 -0.02 64 6 0.10 -0.03 -0.02 0.05 -0.02 -0.02 -0.02 0.00 0.00 65 6 0.05 0.01 0.06 0.11 -0.01 -0.04 0.02 -0.01 -0.03 66 6 -0.01 0.02 0.03 -0.13 -0.02 -0.03 -0.06 0.01 0.03 67 6 0.01 -0.01 0.04 -0.10 0.00 0.00 -0.01 -0.03 0.08 68 6 0.03 0.00 -0.07 0.09 0.00 0.04 0.07 -0.01 0.04 69 6 -0.04 -0.03 0.02 0.02 0.02 -0.02 -0.02 -0.08 0.04 70 6 0.08 -0.01 0.00 -0.07 0.02 -0.02 0.00 0.06 -0.06 71 6 0.00 -0.04 -0.01 0.00 0.03 0.00 -0.10 0.00 0.00 72 6 -0.01 0.07 -0.01 0.00 -0.02 0.00 0.03 0.09 -0.02 73 6 0.01 -0.01 -0.01 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-0.02 147 6 -0.05 0.06 0.03 0.01 0.01 0.01 -0.02 -0.01 0.00 148 1 0.02 -0.05 -0.06 -0.05 0.10 0.03 0.05 -0.14 -0.05 149 6 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 150 6 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 151 1 0.00 0.13 0.15 0.00 0.15 0.12 0.04 0.00 0.00 152 1 0.00 -0.09 0.06 0.00 -0.07 0.03 0.08 0.00 0.00 346 347 348 A A A Frequencies -- 1402.3481 1403.7323 1406.7363 Red. masses -- 6.6493 8.2850 9.2985 Frc consts -- 7.7044 9.6186 10.8415 IR Inten -- 9.5763 4.5887 1.6165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 -0.01 0.01 0.14 0.01 -0.04 2 6 -0.06 0.06 -0.04 0.04 -0.04 0.02 -0.06 0.08 -0.06 3 6 0.09 -0.03 0.02 -0.04 0.02 -0.02 0.04 -0.05 0.05 4 6 0.06 0.01 0.00 -0.04 -0.01 0.00 0.02 -0.06 0.00 5 6 -0.08 -0.04 0.01 0.04 0.04 -0.01 0.02 0.01 0.00 6 6 -0.08 0.02 0.01 0.04 0.06 0.05 -0.03 0.09 0.07 7 6 0.09 -0.01 -0.01 -0.03 -0.02 -0.01 -0.01 -0.05 -0.03 8 6 0.05 0.01 0.03 -0.02 0.01 0.04 0.02 -0.01 -0.07 9 6 0.01 0.00 0.01 0.06 -0.03 -0.04 0.07 -0.02 0.00 10 6 0.00 -0.05 0.11 0.02 0.00 0.00 -0.07 0.00 0.00 11 6 0.04 0.01 -0.03 -0.06 0.00 -0.04 0.04 0.00 0.07 12 6 -0.04 0.02 0.00 0.03 -0.07 -0.07 0.02 -0.02 -0.01 13 6 0.02 -0.02 -0.08 0.00 -0.02 -0.06 -0.12 0.02 0.12 14 6 0.03 0.02 0.03 0.05 0.05 0.08 0.12 -0.01 0.00 15 6 0.03 -0.01 0.02 0.03 0.01 0.00 0.02 0.01 0.02 16 6 -0.05 0.00 0.04 -0.05 0.00 0.00 -0.10 0.00 -0.09 17 6 -0.05 0.05 -0.03 0.00 -0.01 0.00 -0.02 -0.03 0.00 18 6 0.04 -0.02 0.02 -0.01 -0.01 0.01 0.04 -0.07 0.07 19 6 0.02 -0.07 0.00 -0.03 0.03 0.00 -0.02 -0.08 0.00 20 6 -0.05 -0.04 0.01 0.05 0.03 -0.01 -0.03 0.12 -0.02 21 6 0.00 0.01 0.01 -0.03 0.00 0.00 0.03 0.00 0.00 22 6 0.01 0.06 0.03 -0.01 -0.07 -0.03 -0.01 -0.02 -0.02 23 6 -0.05 0.01 0.03 -0.02 -0.01 -0.04 0.02 0.01 0.07 24 6 0.00 -0.04 -0.08 -0.01 0.00 0.00 -0.07 0.00 0.00 25 6 -0.03 0.02 -0.07 0.07 0.02 -0.06 0.05 0.02 -0.02 26 6 -0.04 0.01 -0.03 -0.06 0.00 0.04 0.04 0.00 -0.06 27 6 -0.10 0.00 -0.01 -0.08 -0.01 -0.01 -0.05 0.02 -0.02 28 6 -0.01 -0.01 0.00 0.03 -0.06 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0.04 -0.07 0.00 -0.04 -0.07 0.00 85 6 0.00 0.00 0.00 0.05 0.02 -0.01 -0.02 0.05 0.00 86 6 -0.03 -0.03 -0.03 -0.09 0.05 0.04 0.06 0.08 0.06 87 6 -0.02 0.04 0.02 0.00 0.07 0.03 -0.04 -0.02 -0.02 88 6 -0.02 -0.02 -0.08 0.00 0.02 0.06 -0.12 -0.02 -0.12 89 6 0.05 0.03 0.05 -0.04 -0.02 -0.02 0.05 0.00 0.03 90 6 0.05 0.00 0.04 -0.05 0.00 0.00 -0.10 0.00 0.09 91 6 -0.01 0.02 -0.01 0.02 0.03 -0.02 -0.02 0.02 -0.02 92 6 -0.04 -0.01 0.01 -0.06 -0.04 0.04 0.00 -0.09 0.10 93 6 0.01 -0.01 0.00 0.03 0.06 0.01 0.02 -0.04 0.00 94 6 0.11 -0.03 0.00 -0.08 0.02 -0.01 0.04 0.07 -0.01 95 6 -0.02 -0.04 -0.01 0.03 -0.12 -0.06 -0.05 -0.05 -0.02 96 6 -0.02 0.00 -0.01 -0.03 0.02 -0.04 0.05 0.02 -0.05 97 6 0.06 -0.01 0.11 0.00 0.00 -0.04 -0.09 0.00 -0.08 98 6 -0.05 -0.02 0.02 0.09 -0.03 0.03 0.05 -0.03 0.03 99 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.14 -0.01 0.04 100 6 -0.09 -0.03 0.02 -0.04 -0.02 0.02 0.03 0.05 -0.05 101 6 -0.08 0.00 -0.01 -0.04 0.03 0.00 -0.04 0.00 0.00 102 6 0.04 0.01 0.01 -0.01 -0.04 -0.02 -0.06 0.00 -0.01 103 6 -0.04 0.02 0.05 0.00 0.01 0.05 -0.01 -0.01 -0.04 104 6 0.03 0.00 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.03 105 6 0.10 0.00 -0.01 -0.08 0.01 0.01 -0.05 -0.02 0.02 106 6 -0.08 0.03 0.00 -0.02 -0.02 0.01 -0.05 0.03 0.00 107 6 0.04 0.02 0.00 0.03 0.07 0.07 0.02 0.02 0.01 108 6 -0.03 0.02 0.03 0.05 -0.05 -0.08 0.12 0.01 0.00 109 6 0.01 -0.01 -0.01 -0.01 0.03 0.04 0.01 -0.03 -0.03 110 1 0.04 0.03 0.02 -0.02 0.02 0.04 0.10 0.10 0.07 111 6 -0.01 0.04 -0.01 0.01 -0.04 0.01 0.04 0.01 -0.01 112 1 -0.04 0.09 -0.05 -0.02 0.02 0.02 0.02 0.04 -0.02 113 6 -0.01 0.00 0.00 0.01 -0.04 -0.05 0.01 0.02 0.02 114 1 -0.05 0.03 0.06 -0.08 0.04 0.10 0.02 0.01 0.00 115 6 0.03 -0.01 0.04 0.04 0.00 0.01 -0.01 0.01 -0.01 116 1 -0.06 0.02 -0.13 -0.02 0.04 -0.11 0.03 -0.02 0.05 117 6 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.00 0.01 118 1 0.09 0.07 -0.11 0.13 0.16 -0.17 0.04 0.01 -0.02 119 6 0.00 -0.02 0.00 0.03 0.04 0.02 0.03 -0.01 0.00 120 1 -0.13 0.23 0.01 0.02 0.07 0.02 0.01 0.03 0.00 121 6 -0.02 -0.03 -0.02 -0.03 -0.07 -0.03 -0.02 0.00 -0.01 122 1 0.12 0.20 0.10 0.08 0.11 0.07 0.01 0.05 0.02 123 6 -0.01 0.00 0.03 -0.04 0.01 0.05 -0.02 0.01 -0.02 124 1 0.01 -0.01 0.01 0.05 -0.05 -0.10 -0.13 0.03 0.16 125 6 0.00 0.00 -0.04 0.03 0.00 -0.04 -0.05 0.01 0.01 126 1 0.05 -0.02 0.04 0.01 -0.01 -0.08 -0.12 0.00 -0.11 127 6 -0.04 -0.05 0.04 0.01 0.03 -0.02 -0.03 -0.04 0.02 128 1 0.01 0.03 -0.06 0.00 0.03 0.00 0.04 0.06 -0.05 129 6 0.00 0.00 -0.04 0.03 0.00 0.04 -0.05 -0.01 -0.01 130 1 -0.05 -0.02 0.04 0.01 0.01 0.08 -0.13 0.00 0.11 131 6 0.00 -0.02 0.00 0.03 -0.04 -0.02 0.03 0.01 0.00 132 1 0.13 0.23 0.01 0.02 -0.07 -0.02 0.01 -0.03 0.00 133 6 0.04 -0.05 0.03 0.01 -0.03 0.02 -0.03 0.04 -0.03 134 1 -0.01 0.02 -0.06 0.00 -0.03 0.00 0.05 -0.07 0.06 135 6 -0.02 0.01 0.00 -0.01 0.02 -0.02 0.02 0.01 -0.01 136 1 -0.09 0.07 -0.11 0.13 -0.16 0.17 0.04 -0.01 0.02 137 6 0.01 0.04 -0.01 0.01 0.04 -0.01 0.04 -0.01 0.01 138 1 0.04 0.09 -0.05 -0.02 -0.02 -0.02 0.02 -0.05 0.02 139 6 -0.03 -0.01 0.04 0.04 0.00 -0.01 -0.01 -0.01 0.01 140 1 0.06 0.02 -0.13 -0.02 -0.04 0.11 0.03 0.02 -0.04 141 6 -0.02 -0.01 -0.01 -0.01 -0.03 -0.03 0.01 0.03 0.03 142 1 -0.04 0.03 0.02 -0.02 -0.02 -0.04 0.10 -0.10 -0.07 143 6 0.01 0.00 0.00 0.01 0.03 0.05 0.01 -0.02 -0.02 144 1 0.05 0.03 0.06 -0.08 -0.04 -0.10 0.02 -0.01 -0.01 145 6 0.01 0.00 0.03 -0.04 -0.01 -0.05 -0.02 -0.01 0.02 146 1 -0.01 -0.01 0.01 0.05 0.05 0.10 -0.13 -0.03 -0.16 147 6 0.02 -0.03 -0.02 -0.03 0.07 0.03 -0.02 0.01 0.01 148 1 -0.11 0.20 0.10 0.08 -0.11 -0.07 0.02 -0.05 -0.02 149 6 0.00 0.02 0.04 0.08 0.00 0.00 -0.06 0.00 0.00 150 6 0.00 0.01 -0.01 0.08 0.00 0.00 -0.04 0.00 0.00 151 1 0.00 -0.17 -0.11 0.07 0.00 0.00 -0.04 0.00 0.00 152 1 0.00 0.17 -0.08 -0.12 0.00 0.00 0.08 0.00 0.00 349 350 351 A A A Frequencies -- 1406.9686 1408.7606 1409.0040 Red. masses -- 6.1764 9.0449 6.2636 Frc consts -- 7.2037 10.5762 7.3265 IR Inten -- 1.7407 1.1687 0.6544 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.04 -0.02 0.00 0.01 -0.01 -0.01 0.02 2 6 0.00 -0.05 0.03 0.04 0.07 -0.04 0.02 -0.05 0.03 3 6 -0.08 0.03 -0.02 -0.07 -0.01 0.02 -0.03 0.02 -0.03 4 6 -0.09 -0.03 0.00 0.02 0.06 0.00 0.01 -0.06 -0.01 5 6 -0.03 -0.04 0.00 0.01 -0.11 0.02 -0.03 0.03 -0.01 6 6 0.04 -0.04 -0.04 0.06 -0.05 -0.04 -0.03 -0.03 -0.02 7 6 -0.01 0.05 0.02 -0.07 0.04 0.02 0.01 0.04 0.01 8 6 0.01 0.01 0.03 0.01 0.00 -0.01 -0.08 0.00 -0.01 9 6 0.04 0.04 0.07 0.09 0.03 0.05 -0.02 0.00 -0.01 10 6 0.00 -0.01 0.03 0.10 0.00 0.00 0.00 0.01 -0.01 11 6 -0.01 0.01 -0.05 -0.08 -0.01 0.05 0.08 0.00 0.01 12 6 0.03 0.01 0.01 -0.03 0.00 -0.01 0.06 -0.05 -0.03 13 6 -0.02 0.00 0.00 0.05 -0.01 -0.01 -0.01 -0.01 -0.02 14 6 -0.03 -0.01 -0.04 0.00 0.01 0.00 0.02 0.02 0.03 15 6 -0.06 0.03 -0.08 -0.10 0.00 -0.01 0.01 -0.02 0.04 16 6 0.01 -0.01 0.10 0.08 0.00 0.00 -0.02 0.00 -0.02 17 6 -0.04 -0.02 0.01 0.00 -0.01 0.01 0.02 0.00 0.00 18 6 0.11 -0.01 0.02 0.02 -0.01 0.01 0.01 0.03 -0.03 19 6 0.04 0.04 0.00 -0.13 -0.03 0.00 0.08 -0.01 0.00 20 6 0.06 0.06 -0.01 0.02 -0.02 0.00 -0.06 0.04 -0.01 21 6 0.00 0.07 0.06 0.00 0.00 0.00 0.00 0.05 0.04 22 6 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.05 0.00 0.00 23 6 -0.01 0.01 0.03 0.01 0.00 0.01 0.08 0.00 -0.01 24 6 0.00 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.01 0.00 25 6 -0.04 -0.01 0.02 0.03 -0.01 0.01 -0.02 0.00 0.00 26 6 0.01 0.01 -0.05 -0.08 0.01 -0.05 -0.08 0.00 0.01 27 6 -0.04 0.01 -0.01 -0.05 0.04 -0.03 -0.07 0.06 -0.05 28 6 -0.01 -0.06 0.00 0.04 0.02 0.00 0.02 -0.01 0.00 29 6 0.04 0.01 0.00 -0.07 -0.05 0.01 -0.04 -0.04 0.00 30 6 0.01 -0.02 -0.01 -0.06 0.02 0.02 0.00 -0.03 -0.02 31 6 -0.02 0.04 0.02 0.06 0.02 0.01 -0.04 0.07 0.03 32 6 0.00 0.00 -0.02 0.14 0.01 0.00 -0.08 0.01 0.03 33 6 0.06 0.00 0.00 -0.15 -0.03 -0.04 0.02 0.01 0.02 34 6 0.10 0.00 0.04 0.05 0.00 -0.01 -0.05 0.02 -0.04 35 6 -0.06 0.00 0.00 0.02 0.00 0.03 0.06 0.00 0.01 36 6 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.07 -0.03 37 6 -0.06 0.02 -0.02 -0.11 0.05 -0.04 -0.01 -0.04 0.03 38 6 -0.04 0.05 0.00 -0.13 0.03 0.00 -0.08 -0.01 0.00 39 6 0.00 -0.06 0.02 0.17 0.00 0.00 0.00 -0.08 0.02 40 6 -0.04 -0.04 -0.04 0.06 0.05 0.04 0.03 -0.03 -0.02 41 6 0.03 -0.05 -0.02 -0.01 0.00 0.00 -0.05 0.00 0.00 42 6 0.04 -0.02 -0.08 -0.10 0.00 -0.02 -0.12 0.00 0.00 43 6 -0.04 0.04 0.07 0.09 -0.03 -0.05 0.02 0.00 -0.01 44 6 -0.03 0.00 0.00 0.05 0.01 0.03 -0.08 -0.01 -0.02 45 6 0.00 -0.01 0.03 0.04 -0.01 0.04 0.02 0.00 0.02 46 6 0.03 0.01 -0.02 -0.01 0.00 -0.04 0.07 0.01 -0.02 47 6 0.05 -0.01 0.00 0.01 0.04 -0.03 -0.02 -0.04 0.02 48 6 0.00 -0.01 0.00 0.01 -0.04 0.04 0.07 -0.03 0.04 49 6 -0.06 -0.05 0.00 0.04 -0.10 0.00 0.05 -0.05 0.00 50 6 0.01 0.05 -0.01 0.01 0.00 0.00 0.02 0.05 -0.01 51 6 0.01 0.03 0.02 -0.09 0.03 0.02 0.03 0.03 0.03 52 6 -0.02 0.05 0.02 0.08 0.02 0.00 -0.03 0.01 0.00 53 6 -0.04 -0.02 -0.03 0.00 -0.01 0.01 0.07 -0.03 -0.05 54 6 -0.10 0.00 0.03 0.05 0.00 0.01 0.05 0.02 -0.04 55 6 0.04 -0.02 0.01 0.00 0.02 -0.01 -0.02 0.00 0.00 56 6 0.06 0.02 -0.02 -0.11 -0.05 0.04 0.01 -0.04 0.03 57 6 0.09 -0.03 0.00 0.02 -0.06 0.00 -0.01 -0.06 -0.01 58 6 -0.06 0.06 -0.01 0.02 0.02 0.00 0.06 0.04 -0.01 59 6 -0.02 -0.05 -0.05 0.00 0.04 0.04 0.08 0.05 0.04 60 6 0.01 0.05 0.02 -0.07 -0.04 -0.02 -0.01 0.04 0.01 61 6 -0.02 0.04 0.06 0.01 -0.01 0.00 0.01 0.00 0.01 62 6 0.09 0.07 -0.01 -0.04 0.04 0.01 0.03 0.03 0.00 63 6 0.02 -0.05 -0.04 0.00 -0.04 -0.04 -0.08 0.05 0.04 64 6 -0.04 -0.01 0.00 0.03 -0.01 0.00 0.08 -0.06 -0.04 65 6 -0.04 -0.02 -0.08 -0.10 0.00 0.02 0.12 0.00 0.00 66 6 0.02 0.04 0.06 0.01 0.01 0.00 -0.01 0.00 0.01 67 6 0.04 -0.01 0.02 0.03 0.01 -0.01 0.02 0.00 0.00 68 6 -0.03 0.00 0.02 -0.04 0.00 -0.07 -0.13 0.00 -0.01 69 6 0.01 0.05 -0.03 -0.11 -0.04 0.02 -0.06 0.00 0.00 70 6 -0.06 -0.01 0.00 0.06 0.01 0.00 0.04 0.03 -0.04 71 6 0.00 0.02 0.01 0.14 0.00 0.00 0.00 0.08 0.00 72 6 0.05 -0.04 0.01 -0.12 0.07 -0.02 -0.09 0.00 0.00 73 6 -0.01 0.03 0.02 -0.09 -0.03 -0.02 -0.03 0.03 0.03 74 6 0.00 -0.04 -0.02 0.08 0.00 0.00 0.00 -0.04 -0.01 75 6 0.00 0.00 -0.02 0.14 -0.01 0.00 0.08 0.01 0.03 76 6 0.04 -0.02 -0.03 0.00 0.01 -0.01 -0.07 -0.03 -0.05 77 6 0.06 0.03 -0.08 -0.10 0.00 0.01 -0.01 -0.02 0.04 78 6 0.06 -0.01 0.01 0.02 0.00 -0.03 -0.06 0.00 0.01 79 6 0.00 -0.05 0.04 0.04 -0.07 0.04 -0.02 -0.05 0.03 80 6 -0.11 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 81 6 0.03 -0.04 0.00 0.01 0.11 -0.02 0.03 0.03 -0.01 82 6 -0.01 0.05 -0.04 -0.11 0.04 -0.02 0.06 0.00 0.00 83 6 0.00 -0.02 0.02 0.12 0.00 0.00 0.00 -0.05 0.04 84 6 0.06 -0.05 0.00 0.04 0.10 0.00 -0.05 -0.05 0.00 85 6 -0.05 -0.04 0.01 -0.12 -0.07 0.02 0.09 0.00 0.00 86 6 -0.01 -0.02 -0.01 -0.06 -0.02 -0.02 0.00 -0.03 -0.02 87 6 0.02 0.05 0.02 0.08 -0.02 0.00 0.03 0.01 0.00 88 6 0.02 0.00 0.00 0.05 0.01 0.01 0.01 -0.01 -0.02 89 6 -0.06 0.00 0.00 -0.15 0.03 0.04 -0.02 0.01 0.02 90 6 -0.01 -0.01 0.10 0.08 0.00 0.00 0.02 0.00 -0.02 91 6 -0.05 -0.01 0.00 0.01 -0.04 0.03 0.02 -0.04 0.02 92 6 0.06 -0.01 0.01 0.06 -0.01 0.00 -0.04 0.03 -0.04 93 6 0.01 -0.06 0.00 0.04 -0.02 0.00 -0.02 -0.01 0.00 94 6 -0.01 0.05 -0.01 0.01 0.00 0.00 -0.02 0.05 -0.01 95 6 0.02 0.04 0.02 0.06 -0.02 -0.01 0.04 0.07 0.03 96 6 0.00 -0.01 0.03 0.04 0.01 -0.04 -0.02 0.00 0.02 97 6 0.03 0.00 0.01 -0.04 0.00 0.07 0.13 0.00 -0.01 98 6 0.00 -0.01 0.00 0.01 0.04 -0.04 -0.07 -0.03 0.04 99 6 -0.08 0.01 -0.04 -0.02 0.00 -0.01 0.01 -0.01 0.02 100 6 0.09 0.03 -0.02 -0.07 0.01 -0.02 0.03 0.02 -0.03 101 6 -0.09 0.07 -0.01 -0.04 -0.04 -0.01 -0.03 0.03 0.00 102 6 0.04 -0.01 0.00 0.03 0.00 0.00 -0.08 -0.06 -0.04 103 6 0.03 0.00 0.00 0.05 -0.01 -0.03 0.08 -0.01 -0.02 104 6 -0.03 0.01 -0.02 -0.01 0.00 0.04 -0.07 0.01 -0.02 105 6 0.04 0.00 -0.01 -0.05 -0.04 0.03 0.07 0.06 -0.05 106 6 -0.04 0.01 0.00 -0.07 0.05 -0.01 0.04 -0.04 0.00 107 6 -0.03 0.01 0.01 -0.03 0.00 0.01 -0.06 -0.05 -0.03 108 6 0.03 -0.01 -0.04 0.00 -0.01 0.00 -0.02 0.02 0.03 109 6 0.00 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.00 110 1 0.01 0.02 0.05 -0.04 -0.06 -0.05 -0.11 -0.16 -0.14 111 6 0.00 -0.03 0.00 0.01 0.05 -0.02 -0.02 -0.03 0.01 112 1 -0.15 0.25 -0.05 0.10 -0.10 0.01 -0.07 0.06 0.00 113 6 0.03 -0.03 -0.05 -0.03 0.00 0.00 0.00 0.03 0.04 114 1 -0.07 0.04 0.13 -0.03 0.01 0.01 0.14 -0.10 -0.19 115 6 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.02 0.03 116 1 -0.03 0.02 -0.05 0.07 -0.07 0.17 -0.12 0.06 -0.16 117 6 0.01 -0.01 0.01 0.05 0.02 -0.01 0.00 -0.01 0.00 118 1 0.06 0.05 -0.05 -0.03 -0.09 0.09 0.09 0.12 -0.14 119 6 -0.02 0.04 0.00 0.04 -0.02 0.00 0.01 0.04 0.01 120 1 0.01 -0.04 0.02 0.02 0.01 -0.01 0.09 -0.09 0.02 121 6 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.02 -0.03 -0.01 122 1 0.01 0.00 0.02 0.05 0.10 0.04 0.00 0.00 0.02 123 6 0.00 0.01 0.05 0.00 0.00 0.00 -0.02 0.01 0.01 124 1 0.10 -0.06 -0.14 -0.01 0.01 0.01 0.02 -0.02 -0.07 125 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 126 1 -0.07 0.00 -0.11 0.01 0.00 0.03 -0.03 0.01 -0.10 127 6 0.00 -0.03 0.02 0.03 -0.05 0.02 0.02 0.03 -0.02 128 1 0.14 0.19 -0.13 0.12 0.08 -0.07 -0.04 -0.05 0.05 129 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.01 130 1 0.07 0.00 -0.11 0.01 0.00 -0.03 0.03 0.01 -0.10 131 6 0.02 0.04 0.00 0.03 0.02 0.00 -0.01 0.04 0.01 132 1 -0.01 -0.04 0.02 0.02 -0.01 0.01 -0.09 -0.09 0.02 133 6 0.00 -0.03 0.02 0.03 0.05 -0.02 -0.02 0.03 -0.02 134 1 -0.14 0.19 -0.12 0.12 -0.08 0.07 0.04 -0.05 0.05 135 6 -0.01 -0.01 0.01 0.05 -0.02 0.01 0.00 -0.01 0.00 136 1 -0.05 0.05 -0.05 -0.03 0.09 -0.09 -0.09 0.12 -0.14 137 6 0.00 -0.03 0.00 0.01 -0.05 0.02 0.02 -0.03 0.01 138 1 0.15 0.25 -0.05 0.10 0.10 -0.01 0.07 0.06 0.00 139 6 0.01 0.00 0.00 -0.03 0.00 0.01 0.01 -0.02 0.03 140 1 0.03 0.02 -0.06 0.07 0.07 -0.17 0.12 0.06 -0.15 141 6 0.00 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 142 1 -0.01 0.01 0.05 -0.04 0.06 0.05 0.11 -0.16 -0.14 143 6 -0.03 -0.03 -0.05 -0.03 0.00 0.00 0.00 0.03 0.04 144 1 0.07 0.04 0.13 -0.03 -0.01 -0.01 -0.14 -0.10 -0.19 145 6 0.00 0.01 0.05 0.00 0.00 0.00 0.02 0.01 0.01 146 1 -0.11 -0.06 -0.14 -0.01 -0.01 -0.01 -0.02 -0.02 -0.07 147 6 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.02 -0.03 -0.01 148 1 -0.01 -0.01 0.02 0.05 -0.10 -0.04 0.00 0.00 0.02 149 6 0.00 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 0.01 150 6 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.01 151 1 0.00 0.04 0.14 0.00 0.00 0.00 0.00 -0.07 -0.07 152 1 0.00 0.01 0.01 0.12 0.00 0.00 0.00 0.03 -0.02 352 353 354 A A A Frequencies -- 1411.7179 1412.4527 1413.3132 Red. masses -- 9.1858 8.2726 4.3055 Frc consts -- 10.7860 9.7239 5.0670 IR Inten -- 1.5897 0.9436 0.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 0.00 0.00 0.01 -0.01 -0.01 0.01 2 6 0.01 0.00 -0.01 0.09 0.07 -0.05 0.02 -0.03 0.02 3 6 0.06 -0.02 0.03 -0.07 0.01 0.00 -0.04 0.04 -0.03 4 6 -0.04 -0.03 0.00 -0.03 -0.09 -0.02 -0.06 0.03 0.00 5 6 0.01 0.07 -0.02 0.05 -0.04 0.01 -0.01 -0.04 0.01 6 6 0.00 0.03 0.01 0.05 0.03 0.04 -0.05 0.02 0.01 7 6 0.04 -0.01 -0.01 -0.04 0.13 0.05 0.10 -0.02 -0.01 8 6 -0.14 -0.02 -0.02 0.01 0.02 0.04 0.03 0.00 0.00 9 6 0.03 0.00 -0.01 -0.02 -0.07 -0.11 0.01 0.00 0.00 10 6 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 -0.06 0.03 -0.01 0.03 -0.04 0.00 0.00 12 6 -0.11 0.02 0.01 0.04 -0.01 -0.01 0.05 -0.04 -0.03 13 6 0.03 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.00 14 6 -0.03 -0.01 -0.02 0.02 0.01 0.01 0.01 0.01 0.01 15 6 -0.05 0.02 -0.05 -0.06 -0.03 0.08 -0.02 0.00 0.00 16 6 0.01 -0.02 0.07 0.01 0.01 -0.03 0.02 0.00 0.00 17 6 0.06 -0.02 0.02 -0.02 0.13 -0.07 0.01 0.04 -0.03 18 6 -0.10 0.00 0.01 -0.02 -0.04 0.03 0.04 -0.01 0.01 19 6 -0.02 0.09 0.00 -0.03 0.03 0.00 0.09 -0.04 0.00 20 6 0.07 -0.04 0.00 0.05 -0.11 0.03 -0.04 0.01 0.00 21 6 0.19 0.00 0.00 -0.04 0.00 0.00 0.00 -0.02 -0.02 22 6 -0.14 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.03 0.02 23 6 -0.14 0.02 0.02 0.01 -0.02 -0.04 -0.03 0.00 0.00 24 6 0.19 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 25 6 0.12 0.01 -0.02 0.03 -0.04 0.10 0.00 0.00 0.00 26 6 -0.01 -0.01 0.06 0.03 0.01 -0.03 0.04 0.00 0.00 27 6 0.04 -0.01 0.00 0.05 0.00 0.00 0.04 -0.01 0.02 28 6 0.05 -0.10 0.00 -0.09 0.04 0.00 0.01 0.04 0.00 29 6 -0.04 0.04 -0.01 0.05 0.01 0.00 -0.06 -0.03 0.00 30 6 0.03 0.00 0.00 0.04 0.00 -0.01 -0.03 0.01 0.00 31 6 0.06 0.02 0.00 -0.05 -0.05 -0.02 -0.03 0.03 0.01 32 6 0.02 -0.01 -0.03 0.01 -0.02 -0.06 -0.02 0.00 0.01 33 6 -0.01 -0.01 -0.02 -0.02 0.06 0.09 0.02 0.00 0.00 34 6 -0.04 -0.04 0.06 0.03 -0.03 0.06 0.00 0.00 -0.01 35 6 0.05 0.00 0.00 0.04 0.02 -0.07 0.02 0.00 0.00 36 6 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 0.01 37 6 0.03 0.04 -0.05 -0.04 0.01 -0.02 -0.06 -0.01 0.01 38 6 -0.02 -0.09 0.00 -0.03 -0.03 0.00 -0.09 -0.04 0.00 39 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 40 6 0.00 -0.03 -0.01 0.05 -0.03 -0.04 0.05 0.02 0.01 41 6 -0.14 0.01 -0.01 0.01 0.01 0.01 0.04 0.03 0.02 42 6 0.02 -0.01 -0.02 -0.01 -0.03 -0.07 0.04 0.01 0.01 43 6 0.03 0.00 0.01 -0.02 0.07 0.11 -0.01 0.00 0.00 44 6 -0.07 0.00 0.00 -0.04 0.00 -0.01 0.05 0.02 0.03 45 6 0.01 0.03 -0.07 -0.05 0.03 -0.07 0.03 0.02 -0.06 46 6 0.03 0.00 0.02 0.04 0.00 0.01 -0.06 -0.01 0.04 47 6 -0.13 0.02 -0.02 0.06 -0.09 0.04 -0.10 0.01 0.00 48 6 0.04 -0.03 0.05 -0.05 -0.02 0.03 0.03 0.01 0.00 49 6 0.06 0.02 0.00 -0.03 0.08 0.02 0.03 -0.01 0.00 50 6 -0.05 0.04 -0.01 0.07 0.05 -0.02 0.06 -0.03 0.00 51 6 -0.12 0.01 0.00 -0.02 0.02 0.01 0.05 0.01 0.01 52 6 -0.01 0.02 0.01 -0.01 -0.12 -0.05 -0.01 -0.03 -0.02 53 6 -0.07 0.01 0.01 -0.01 0.03 0.05 0.01 -0.01 -0.02 54 6 -0.04 0.04 -0.06 0.03 0.03 -0.06 0.00 0.00 -0.01 55 6 0.06 0.02 -0.02 -0.02 -0.13 0.07 -0.01 0.04 -0.03 56 6 0.03 -0.04 0.05 -0.04 -0.01 0.02 0.06 -0.01 0.01 57 6 -0.04 0.03 0.00 -0.03 0.09 0.02 0.06 0.03 0.00 58 6 0.07 0.04 0.00 0.05 0.11 -0.03 0.04 0.01 0.00 59 6 0.04 -0.01 -0.02 0.05 0.03 0.01 0.02 0.00 0.00 60 6 0.04 0.01 0.01 -0.04 -0.13 -0.05 -0.10 -0.02 -0.01 61 6 0.05 0.02 0.04 0.06 0.02 0.05 0.02 -0.03 -0.05 62 6 0.00 -0.05 0.00 -0.07 -0.03 0.00 0.07 0.04 -0.01 63 6 0.04 0.01 0.02 0.05 -0.03 -0.01 -0.02 0.00 0.00 64 6 -0.10 0.02 0.02 -0.06 0.04 0.02 -0.04 0.01 0.01 65 6 0.02 0.01 0.02 -0.01 0.03 0.06 -0.04 0.01 0.01 66 6 0.05 -0.02 -0.04 0.06 -0.02 -0.05 -0.02 -0.03 -0.05 67 6 0.12 -0.01 0.02 0.03 0.04 -0.10 0.00 0.00 0.00 68 6 -0.10 -0.01 0.04 0.00 -0.02 0.08 0.03 0.00 0.02 69 6 0.00 0.00 0.01 0.00 -0.04 0.02 0.05 -0.02 0.02 70 6 0.11 -0.01 0.00 -0.05 0.01 0.00 0.04 -0.01 0.01 71 6 0.09 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 72 6 -0.08 -0.06 0.01 -0.02 0.01 -0.01 -0.09 0.02 0.00 73 6 -0.12 -0.01 0.00 -0.02 -0.02 -0.01 -0.05 0.01 0.01 74 6 0.18 0.00 0.00 0.05 0.00 0.00 0.00 0.04 0.02 75 6 0.02 0.01 0.03 0.01 0.02 0.06 0.02 0.00 0.01 76 6 -0.07 -0.01 -0.01 -0.01 -0.03 -0.05 -0.01 -0.01 -0.02 77 6 -0.05 -0.02 0.05 -0.06 0.03 -0.08 0.02 0.00 0.00 78 6 0.05 0.00 0.00 0.04 -0.02 0.07 -0.02 0.00 0.00 79 6 0.01 0.00 0.01 0.09 -0.07 0.05 -0.02 -0.03 0.02 80 6 -0.10 0.00 -0.01 -0.02 0.04 -0.03 -0.04 -0.01 0.01 81 6 0.01 -0.07 0.02 0.05 0.04 -0.01 0.01 -0.04 0.01 82 6 0.00 0.00 -0.01 0.00 0.04 -0.02 -0.05 -0.02 0.02 83 6 -0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.02 -0.03 84 6 0.06 -0.02 0.00 -0.03 -0.08 -0.02 -0.03 -0.01 0.00 85 6 -0.08 0.06 -0.01 -0.02 -0.01 0.01 0.09 0.02 0.00 86 6 0.03 0.00 0.00 0.04 0.00 0.01 0.03 0.01 0.00 87 6 -0.01 -0.02 -0.01 -0.01 0.12 0.05 0.01 -0.03 -0.02 88 6 0.03 -0.01 -0.01 0.01 0.02 0.03 0.02 0.00 0.00 89 6 -0.01 0.01 0.02 -0.02 -0.06 -0.09 -0.02 0.00 0.00 90 6 0.01 0.01 -0.07 0.01 -0.01 0.04 -0.02 0.00 0.00 91 6 -0.13 -0.02 0.02 0.06 0.09 -0.04 0.10 0.01 0.00 92 6 0.11 0.01 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.01 93 6 0.05 0.10 0.00 -0.09 -0.04 0.00 -0.01 0.04 0.00 94 6 -0.05 -0.04 0.01 0.07 -0.05 0.02 -0.06 -0.03 0.00 95 6 0.06 -0.02 0.00 -0.05 0.05 0.02 0.03 0.03 0.01 96 6 0.01 -0.03 0.07 -0.05 -0.03 0.07 -0.03 0.02 -0.06 97 6 -0.10 0.01 -0.04 0.00 0.02 -0.08 -0.03 0.00 0.02 98 6 0.04 0.03 -0.05 -0.05 0.02 -0.03 -0.03 0.01 0.00 99 6 0.02 -0.02 0.04 0.00 0.00 -0.01 0.01 -0.01 0.01 100 6 0.06 0.02 -0.03 -0.07 -0.01 0.00 0.04 0.04 -0.03 101 6 0.00 0.05 0.00 -0.07 0.03 0.00 -0.07 0.04 -0.01 102 6 -0.10 -0.02 -0.02 -0.06 -0.04 -0.02 0.04 0.01 0.01 103 6 -0.07 0.00 0.00 -0.04 0.00 0.01 -0.05 0.02 0.03 104 6 0.03 0.00 -0.02 0.04 0.00 -0.01 0.06 -0.01 0.04 105 6 0.04 0.01 0.00 0.05 0.00 0.00 -0.04 -0.01 0.02 106 6 -0.04 -0.04 0.01 0.05 -0.01 0.00 0.06 -0.03 0.00 107 6 -0.11 -0.02 -0.01 0.04 0.01 0.01 -0.05 -0.04 -0.03 108 6 -0.03 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 109 6 0.04 0.01 0.00 0.04 0.03 0.02 -0.01 -0.04 -0.03 110 1 0.07 0.04 0.04 -0.03 -0.09 -0.06 0.13 0.17 0.13 111 6 0.02 -0.02 0.00 0.04 -0.01 -0.01 -0.01 -0.02 0.00 112 1 -0.05 0.10 -0.02 0.02 0.05 0.00 -0.10 0.15 -0.04 113 6 0.01 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 114 1 0.08 -0.06 -0.09 0.06 -0.09 -0.12 -0.08 0.10 0.15 115 6 0.00 -0.01 0.03 0.01 -0.01 0.03 -0.01 0.00 0.00 116 1 -0.07 0.03 -0.10 -0.09 0.06 -0.14 0.09 -0.07 0.16 117 6 -0.03 0.01 -0.02 -0.03 -0.01 -0.01 0.01 0.03 -0.04 118 1 -0.04 0.00 -0.01 -0.01 0.04 -0.04 -0.12 -0.15 0.14 119 6 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 120 1 0.08 -0.11 -0.01 -0.04 0.06 0.01 0.10 -0.16 -0.01 121 6 0.04 -0.02 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 122 1 0.09 0.05 0.02 -0.02 -0.01 0.00 -0.09 -0.15 -0.07 123 6 0.03 0.00 0.01 -0.03 0.01 0.02 -0.02 0.01 0.01 124 1 0.00 0.01 0.07 0.05 -0.03 -0.12 0.03 -0.02 -0.08 125 6 -0.03 0.00 -0.04 0.03 -0.01 0.01 0.02 0.00 0.01 126 1 0.07 -0.02 0.14 -0.05 0.01 -0.13 -0.03 0.01 -0.09 127 6 -0.04 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 128 1 -0.02 0.03 -0.02 0.11 0.17 -0.10 0.09 0.13 -0.09 129 6 -0.03 0.00 0.04 0.03 0.01 -0.02 -0.02 0.00 0.01 130 1 0.07 0.02 -0.14 -0.05 -0.01 0.13 0.03 0.01 -0.09 131 6 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 132 1 0.08 0.11 0.01 -0.04 -0.06 -0.01 -0.10 -0.16 -0.01 133 6 -0.04 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 134 1 -0.02 -0.03 0.02 0.11 -0.17 0.10 -0.09 0.13 -0.09 135 6 -0.03 -0.01 0.02 -0.03 0.01 0.01 -0.01 0.03 -0.04 136 1 -0.04 0.00 0.01 -0.01 -0.04 0.04 0.12 -0.15 0.14 137 6 0.02 0.02 0.00 0.04 0.01 0.01 0.01 -0.02 0.00 138 1 -0.05 -0.10 0.02 0.02 -0.05 0.00 0.10 0.16 -0.04 139 6 0.00 0.01 -0.03 0.01 0.01 -0.03 0.01 0.00 0.00 140 1 -0.08 -0.03 0.10 -0.09 -0.06 0.14 -0.09 -0.07 0.16 141 6 0.04 -0.01 0.00 0.04 -0.03 -0.02 0.01 -0.04 -0.03 142 1 0.07 -0.04 -0.04 -0.03 0.09 0.06 -0.13 0.17 0.13 143 6 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 144 1 0.08 0.06 0.09 0.06 0.09 0.12 0.08 0.10 0.15 145 6 0.03 0.00 -0.01 -0.03 -0.01 -0.02 0.02 0.01 0.01 146 1 0.00 -0.01 -0.07 0.04 0.03 0.12 -0.03 -0.02 -0.08 147 6 0.04 0.02 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 148 1 0.09 -0.05 -0.02 -0.02 0.01 0.00 0.09 -0.15 -0.07 149 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 150 6 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 151 1 0.10 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 152 1 -0.08 0.00 0.00 0.04 0.00 0.00 0.00 0.01 -0.01 355 356 357 A A A Frequencies -- 1415.5791 1419.3977 1419.6524 Red. masses -- 10.6138 9.2703 7.1819 Frc consts -- 12.5311 11.0041 8.5281 IR Inten -- 1.0103 2.6583 6.6277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 0.03 0.00 -0.01 -0.04 -0.03 0.09 2 6 0.03 -0.02 0.01 -0.06 0.01 0.01 0.04 -0.03 0.03 3 6 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.08 0.06 -0.06 4 6 -0.09 -0.04 0.00 -0.03 0.02 0.00 -0.08 0.06 0.00 5 6 0.08 0.07 -0.02 0.02 -0.07 0.01 0.07 -0.05 0.01 6 6 0.11 0.05 0.03 0.07 -0.03 -0.02 -0.02 -0.05 -0.04 7 6 0.04 0.03 0.01 -0.08 0.03 0.02 0.03 0.02 0.01 8 6 0.11 -0.03 -0.10 -0.11 0.01 0.04 -0.03 0.01 0.06 9 6 -0.10 0.03 0.05 0.10 -0.02 -0.04 0.02 0.02 0.02 10 6 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.01 0.02 11 6 0.09 -0.01 0.10 -0.17 -0.01 0.00 0.02 0.00 -0.05 12 6 0.05 -0.02 -0.01 0.04 0.00 0.00 -0.10 0.04 0.02 13 6 -0.07 -0.01 -0.04 -0.02 -0.01 -0.06 -0.03 -0.01 -0.02 14 6 0.01 0.02 0.03 0.00 0.00 0.01 0.09 -0.01 0.01 15 6 0.07 0.01 -0.02 0.10 -0.02 0.03 0.08 0.01 -0.03 16 6 -0.07 -0.01 0.06 -0.07 0.01 0.03 0.01 0.01 -0.06 17 6 -0.04 -0.02 0.02 -0.09 0.01 0.00 0.03 0.02 -0.01 18 6 -0.07 -0.01 0.01 0.08 0.02 -0.03 -0.01 0.01 -0.01 19 6 -0.05 0.07 0.00 0.06 -0.06 -0.01 0.05 0.05 0.00 20 6 0.11 -0.02 0.00 -0.02 0.01 0.00 -0.01 -0.04 0.01 21 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.15 -0.08 -0.04 -0.04 0.05 0.02 0.00 -0.01 0.00 23 6 -0.11 -0.03 -0.10 -0.10 -0.01 -0.03 0.04 0.01 0.06 24 6 0.00 -0.01 -0.02 0.12 0.00 0.00 0.00 0.00 -0.01 25 6 0.10 0.01 -0.04 0.11 -0.01 0.02 -0.01 0.02 -0.04 26 6 -0.09 -0.01 0.10 -0.17 0.01 -0.01 -0.01 0.00 -0.05 27 6 -0.08 0.05 -0.04 -0.03 -0.03 0.01 -0.03 0.03 -0.03 28 6 0.08 0.07 0.01 0.02 0.01 0.01 0.05 -0.04 0.00 29 6 -0.06 -0.08 0.01 0.05 0.02 0.00 -0.01 0.02 0.00 30 6 -0.09 -0.03 -0.02 -0.01 0.03 0.02 0.06 0.03 0.03 31 6 0.02 0.01 0.01 -0.05 -0.05 -0.02 0.02 -0.04 -0.02 32 6 -0.04 0.00 0.01 -0.11 -0.02 -0.04 -0.01 -0.03 -0.12 33 6 0.11 0.01 0.01 0.10 0.04 0.07 -0.02 0.01 0.02 34 6 -0.02 -0.01 0.02 0.09 0.00 0.03 -0.07 0.02 -0.05 35 6 -0.02 0.00 -0.01 -0.12 0.00 -0.01 0.00 -0.03 0.17 36 6 0.00 -0.01 0.00 -0.11 0.00 0.00 0.00 -0.09 0.06 37 6 0.08 0.02 -0.02 0.09 -0.01 0.02 -0.05 0.02 -0.02 38 6 0.05 0.07 0.00 0.06 0.06 0.01 -0.06 0.05 0.00 39 6 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.01 -0.01 40 6 -0.11 0.05 0.03 0.08 0.03 0.02 0.02 -0.05 -0.04 41 6 0.15 -0.08 -0.04 -0.04 -0.05 -0.02 0.00 -0.01 0.00 42 6 0.01 0.00 0.02 -0.09 -0.01 -0.03 -0.04 -0.01 -0.01 43 6 0.10 0.03 0.05 0.10 0.02 0.04 -0.02 0.02 0.01 44 6 0.09 0.03 0.09 -0.05 -0.01 -0.01 0.04 0.01 0.01 45 6 -0.06 -0.03 0.08 0.08 0.00 0.00 -0.05 0.03 -0.06 46 6 0.08 0.02 -0.09 -0.08 -0.01 0.01 0.05 0.01 0.00 47 6 0.04 0.02 -0.01 -0.06 -0.03 0.01 0.02 0.05 -0.04 48 6 0.03 -0.02 0.02 0.03 0.03 -0.02 0.03 -0.08 0.09 49 6 0.08 -0.03 0.00 0.07 0.03 0.01 0.02 -0.01 0.00 50 6 -0.06 -0.04 0.01 -0.07 0.02 -0.01 -0.07 0.02 0.00 51 6 0.11 0.03 0.03 0.04 0.00 0.00 -0.04 0.05 0.03 52 6 -0.05 -0.01 -0.01 0.01 -0.05 -0.02 -0.03 -0.04 -0.02 53 6 -0.04 -0.02 -0.04 0.05 0.00 -0.01 0.06 0.02 0.04 54 6 0.02 -0.01 0.02 0.09 0.00 -0.03 0.06 0.02 -0.05 55 6 0.04 -0.02 0.02 -0.09 -0.01 0.00 -0.03 0.02 -0.01 56 6 -0.08 0.02 -0.02 0.09 0.01 -0.02 0.05 0.02 -0.02 57 6 0.09 -0.04 0.00 -0.02 -0.01 0.00 0.08 0.06 0.00 58 6 -0.11 -0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.01 59 6 -0.03 -0.04 -0.03 0.00 -0.02 -0.01 -0.02 -0.05 -0.04 60 6 -0.04 0.03 0.01 -0.08 -0.03 -0.01 -0.03 0.02 0.01 61 6 0.06 -0.03 -0.06 0.10 0.00 0.01 0.08 0.02 0.03 62 6 -0.06 -0.07 0.00 0.03 0.04 0.00 0.00 0.01 0.00 63 6 0.03 -0.04 -0.03 0.00 0.02 0.01 0.02 -0.05 -0.04 64 6 -0.09 0.07 0.04 0.00 -0.03 -0.01 -0.03 0.01 0.01 65 6 -0.01 0.00 0.02 -0.09 0.01 0.03 0.05 -0.01 -0.01 66 6 -0.06 -0.03 -0.06 0.09 0.00 -0.01 -0.08 0.02 0.03 67 6 -0.10 0.01 -0.04 0.11 0.02 -0.02 0.01 0.02 -0.04 68 6 0.02 0.00 -0.03 -0.07 -0.01 0.00 0.00 -0.01 0.02 69 6 -0.12 -0.06 0.04 -0.15 0.02 -0.01 -0.01 -0.05 0.02 70 6 0.09 0.04 -0.04 0.10 -0.01 0.02 0.01 -0.04 0.05 71 6 0.00 0.01 0.00 0.03 0.00 0.00 0.00 -0.05 0.00 72 6 -0.04 0.06 -0.01 -0.02 0.01 0.00 0.04 0.09 -0.02 73 6 -0.11 0.03 0.03 0.04 0.00 0.00 0.03 0.05 0.03 74 6 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.06 -0.03 75 6 0.04 0.00 0.01 -0.11 0.01 0.04 0.02 -0.03 -0.12 76 6 0.04 -0.02 -0.04 0.05 0.00 0.01 -0.06 0.02 0.04 77 6 -0.07 0.01 -0.02 0.09 0.02 -0.03 -0.08 0.01 -0.02 78 6 0.02 0.00 -0.02 -0.12 0.00 0.02 0.00 -0.03 0.17 79 6 -0.03 -0.02 0.01 -0.06 -0.01 -0.01 -0.04 -0.03 0.03 80 6 0.07 -0.01 0.01 0.08 -0.02 0.03 0.00 0.01 -0.01 81 6 -0.08 0.07 -0.02 0.02 0.06 -0.01 -0.07 -0.05 0.01 82 6 0.12 -0.06 0.04 -0.15 -0.02 0.01 0.02 -0.05 0.02 83 6 0.00 0.00 -0.01 0.15 0.00 0.00 0.00 0.01 -0.01 84 6 -0.08 -0.03 0.00 0.07 -0.03 0.00 -0.02 -0.01 0.00 85 6 0.04 0.06 -0.01 -0.02 0.00 0.00 -0.04 0.09 -0.02 86 6 0.09 -0.03 -0.02 -0.01 -0.03 -0.01 -0.06 0.03 0.03 87 6 0.05 -0.01 -0.01 0.01 0.05 0.02 0.03 -0.04 -0.02 88 6 0.07 -0.01 -0.04 -0.02 0.01 0.06 0.03 -0.01 -0.02 89 6 -0.11 0.01 0.01 0.10 -0.04 -0.07 0.02 0.01 0.02 90 6 0.07 -0.01 0.06 -0.07 -0.01 -0.03 -0.01 0.01 -0.06 91 6 -0.04 0.02 -0.01 -0.07 0.03 -0.01 -0.01 0.05 -0.04 92 6 -0.09 0.04 -0.04 0.10 0.01 -0.02 -0.02 -0.04 0.05 93 6 -0.08 0.07 0.01 0.02 -0.01 -0.01 -0.05 -0.04 0.00 94 6 0.06 -0.04 0.01 -0.07 -0.02 0.01 0.07 0.02 0.00 95 6 -0.02 0.01 0.01 -0.05 0.05 0.02 -0.02 -0.04 -0.02 96 6 0.06 -0.03 0.08 0.09 0.00 0.00 0.05 0.03 -0.06 97 6 -0.02 0.00 -0.03 -0.07 0.01 0.00 0.00 -0.01 0.02 98 6 -0.03 -0.02 0.02 0.03 -0.03 0.02 -0.03 -0.08 0.08 99 6 -0.04 0.01 -0.05 0.03 0.00 0.02 0.04 -0.03 0.09 100 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.08 0.06 -0.06 101 6 0.06 -0.07 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 102 6 0.09 0.07 0.04 0.00 0.03 0.01 0.03 0.01 0.01 103 6 -0.09 0.03 0.09 -0.05 0.01 0.01 -0.04 0.01 0.01 104 6 -0.08 0.02 -0.09 -0.08 0.01 -0.01 -0.04 0.01 0.00 105 6 0.08 0.05 -0.04 -0.03 0.03 -0.01 0.04 0.03 -0.03 106 6 0.06 -0.08 0.01 0.05 -0.01 0.00 0.00 0.02 0.00 107 6 -0.05 -0.02 -0.01 0.04 0.00 0.00 0.09 0.04 0.02 108 6 -0.01 0.02 0.03 0.00 0.00 -0.01 -0.09 -0.01 0.01 109 6 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 0.01 110 1 0.08 0.06 0.05 0.00 -0.02 -0.02 0.03 0.05 0.05 111 6 0.03 -0.05 0.01 -0.03 0.03 0.00 -0.03 -0.02 0.01 112 1 -0.03 0.06 0.01 0.02 -0.06 0.01 0.00 -0.07 0.03 113 6 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 114 1 -0.07 0.04 0.06 0.06 -0.05 -0.08 -0.08 0.05 0.11 115 6 -0.03 0.01 -0.02 0.03 0.01 -0.01 0.00 -0.03 0.06 116 1 -0.03 0.01 0.00 0.07 -0.03 0.06 -0.13 0.04 -0.17 117 6 0.04 -0.01 0.02 0.01 -0.01 0.01 0.00 0.02 -0.04 118 1 0.07 0.03 -0.02 0.05 0.04 -0.05 -0.01 0.01 -0.05 119 6 0.02 -0.03 0.00 -0.04 0.01 0.00 0.01 -0.04 0.00 120 1 0.01 -0.02 -0.01 0.00 -0.07 0.00 -0.06 0.10 -0.01 121 6 -0.02 0.04 0.01 0.01 0.02 0.01 0.02 0.01 0.00 122 1 -0.08 -0.05 -0.03 -0.07 -0.13 -0.05 0.08 0.12 0.04 123 6 0.00 0.01 0.06 -0.03 0.01 0.04 -0.02 0.00 -0.02 124 1 0.07 -0.04 -0.06 0.07 -0.04 -0.12 -0.09 0.02 0.11 125 6 0.00 0.00 -0.05 0.02 0.00 -0.01 -0.01 0.01 -0.02 126 1 0.02 -0.02 -0.02 -0.05 0.00 -0.13 0.08 -0.03 0.16 127 6 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.04 0.02 -0.02 128 1 -0.04 0.02 0.01 -0.03 -0.09 0.05 0.03 0.00 0.01 129 6 0.00 0.00 -0.05 0.02 0.00 0.01 0.01 0.01 -0.02 130 1 -0.02 -0.02 -0.02 -0.05 0.00 0.14 -0.08 -0.03 0.15 131 6 -0.02 -0.03 0.00 -0.04 -0.01 0.00 -0.01 -0.04 0.00 132 1 -0.01 -0.02 -0.01 0.00 0.07 0.00 0.06 0.10 -0.01 133 6 0.02 0.04 -0.01 0.02 0.01 0.00 -0.04 0.02 -0.02 134 1 0.04 0.02 0.01 -0.03 0.09 -0.05 -0.02 0.00 0.01 135 6 -0.04 -0.01 0.02 0.01 0.01 -0.01 0.00 0.02 -0.04 136 1 -0.07 0.03 -0.02 0.05 -0.04 0.05 0.00 0.01 -0.05 137 6 -0.03 -0.05 0.01 -0.03 -0.03 0.00 0.03 -0.02 0.01 138 1 0.03 0.06 0.01 0.02 0.06 -0.01 -0.01 -0.08 0.03 139 6 0.03 0.01 -0.02 0.03 -0.01 0.01 0.00 -0.03 0.06 140 1 0.03 0.01 0.00 0.08 0.03 -0.07 0.12 0.04 -0.17 141 6 -0.03 -0.01 -0.02 0.01 0.00 0.01 0.00 0.01 0.01 142 1 -0.08 0.06 0.05 0.00 0.02 0.02 -0.03 0.05 0.05 143 6 0.03 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 144 1 0.07 0.04 0.06 0.07 0.05 0.08 0.07 0.05 0.11 145 6 0.00 0.01 0.06 -0.03 -0.01 -0.04 0.02 0.00 -0.02 146 1 -0.07 -0.04 -0.06 0.07 0.04 0.13 0.09 0.02 0.11 147 6 0.02 0.04 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.00 148 1 0.08 -0.05 -0.03 -0.08 0.14 0.06 -0.08 0.12 0.04 149 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.07 150 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 151 1 0.00 0.09 0.05 -0.05 0.01 0.00 0.00 0.25 0.05 152 1 0.00 0.00 0.00 0.07 0.00 0.00 0.00 -0.17 0.08 358 359 360 A A A Frequencies -- 1423.9554 1425.8812 1430.9437 Red. masses -- 10.3071 9.7709 5.5472 Frc consts -- 12.3134 11.7045 6.6922 IR Inten -- 0.6868 0.6917 7.7871 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.02 0.02 -0.03 -0.08 0.00 0.02 2 6 -0.02 0.08 -0.05 0.01 0.02 -0.01 0.12 0.02 -0.02 3 6 0.04 -0.04 0.05 -0.02 -0.02 0.03 -0.04 0.00 0.01 4 6 0.02 0.05 0.00 -0.09 0.04 0.01 0.05 -0.01 0.00 5 6 0.00 -0.08 0.02 0.06 -0.05 0.00 -0.08 -0.01 0.01 6 6 -0.09 -0.07 -0.06 0.11 -0.04 -0.04 -0.01 0.00 0.00 7 6 0.03 -0.02 -0.01 -0.09 -0.02 0.00 0.06 0.02 0.01 8 6 0.07 -0.02 -0.09 -0.09 -0.01 -0.02 0.03 0.00 0.02 9 6 -0.08 0.04 0.06 0.07 0.03 0.05 -0.02 0.01 0.01 10 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.03 -0.06 11 6 0.04 -0.01 0.09 0.02 0.00 0.02 -0.01 0.00 0.00 12 6 0.01 -0.06 -0.05 0.03 -0.03 -0.02 0.06 0.00 0.01 13 6 0.03 -0.03 -0.09 -0.06 0.00 -0.04 -0.09 0.00 -0.03 14 6 0.02 0.04 0.06 0.02 0.01 0.03 0.03 0.01 0.03 15 6 -0.01 -0.01 0.01 -0.02 0.02 -0.06 -0.06 0.02 -0.06 16 6 -0.03 -0.01 0.06 0.04 -0.01 0.08 0.14 0.00 0.02 17 6 -0.02 -0.03 0.02 0.06 -0.04 0.03 0.00 -0.01 0.01 18 6 -0.01 -0.01 0.01 -0.06 0.01 0.00 -0.08 -0.04 0.04 19 6 0.07 -0.06 -0.01 -0.13 0.00 0.00 -0.06 -0.02 0.00 20 6 -0.09 0.02 0.00 0.12 0.00 -0.01 0.02 -0.02 0.00 21 6 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 0.02 0.02 22 6 0.09 0.08 0.03 -0.13 0.02 0.01 0.00 0.00 0.00 23 6 0.07 0.02 0.09 -0.09 0.01 0.02 -0.03 0.00 0.02 24 6 -0.02 0.00 0.00 0.08 0.00 0.00 0.00 -0.03 -0.05 25 6 -0.03 -0.04 0.10 -0.02 -0.01 0.01 -0.01 0.00 0.00 26 6 0.04 0.01 -0.09 0.02 0.00 -0.02 0.01 0.00 0.00 27 6 0.03 -0.06 0.03 0.04 -0.02 0.02 -0.07 0.00 -0.01 28 6 0.03 -0.09 0.00 -0.04 -0.06 -0.01 0.02 0.04 0.00 29 6 -0.01 0.06 -0.02 0.03 0.03 0.00 0.02 -0.01 0.00 30 6 -0.05 -0.01 -0.01 0.07 0.00 0.01 0.07 0.04 0.03 31 6 0.00 0.07 0.04 -0.04 0.05 0.01 -0.10 -0.04 -0.02 32 6 0.02 0.01 0.03 -0.06 0.01 0.01 0.04 0.00 0.01 33 6 -0.05 0.02 0.04 0.04 -0.02 -0.02 0.01 -0.02 -0.03 34 6 -0.02 -0.05 0.07 0.05 -0.02 0.04 0.01 0.01 -0.01 35 6 0.01 0.01 -0.05 -0.02 0.00 0.01 -0.02 0.00 -0.01 36 6 -0.04 0.00 0.00 0.06 0.00 0.00 0.00 -0.03 0.01 37 6 0.06 0.05 -0.06 -0.07 0.04 -0.04 0.03 -0.01 0.01 38 6 0.07 0.06 0.01 -0.13 0.00 0.00 0.06 -0.02 0.00 39 6 -0.04 0.00 0.00 0.13 0.00 0.00 0.00 0.08 -0.02 40 6 -0.09 0.07 0.06 0.11 0.04 0.04 0.01 0.00 0.00 41 6 0.09 -0.08 -0.04 -0.13 -0.02 -0.01 0.00 0.00 0.00 42 6 0.04 -0.02 -0.06 -0.05 0.00 -0.01 -0.01 0.00 0.00 43 6 -0.08 -0.04 -0.06 0.07 -0.03 -0.05 0.02 0.01 0.01 44 6 0.05 0.02 0.09 -0.01 0.00 0.03 0.03 0.00 -0.01 45 6 -0.09 -0.02 0.06 0.00 -0.01 0.03 0.06 -0.02 0.04 46 6 0.07 0.01 -0.09 0.03 0.00 -0.03 -0.05 0.00 -0.01 47 6 -0.02 -0.06 0.03 0.06 0.02 -0.01 -0.03 0.00 0.00 48 6 0.01 0.05 -0.05 -0.08 0.00 0.00 0.05 0.02 -0.02 49 6 0.00 0.07 0.01 -0.14 0.00 0.00 -0.03 -0.01 0.00 50 6 -0.04 0.08 -0.02 0.08 0.04 0.00 0.01 -0.01 0.00 51 6 -0.05 0.09 0.07 0.15 0.05 0.04 0.02 0.02 0.02 52 6 0.04 -0.10 -0.04 -0.12 -0.02 -0.02 -0.03 0.00 0.00 53 6 -0.04 -0.05 -0.07 0.08 -0.03 -0.04 -0.04 -0.02 -0.02 54 6 -0.02 0.05 -0.07 0.05 0.02 -0.04 -0.01 0.01 -0.01 55 6 -0.02 0.03 -0.02 0.06 0.04 -0.03 0.00 -0.01 0.01 56 6 0.06 -0.05 0.06 -0.07 -0.04 0.04 -0.03 -0.01 0.01 57 6 0.02 -0.05 0.00 -0.09 -0.04 -0.01 -0.05 -0.01 0.00 58 6 -0.09 -0.02 0.00 0.12 0.00 0.01 -0.02 -0.02 0.00 59 6 -0.02 -0.06 -0.05 0.07 -0.01 0.00 0.11 -0.03 -0.02 60 6 0.03 0.02 0.01 -0.09 0.02 0.00 -0.06 0.02 0.01 61 6 -0.05 0.05 0.10 0.00 0.00 0.01 0.00 0.02 0.04 62 6 0.01 0.05 0.01 -0.02 0.03 0.01 0.01 0.00 0.00 63 6 -0.02 0.06 0.05 0.07 0.01 0.00 -0.11 -0.03 -0.02 64 6 0.01 -0.06 -0.02 -0.03 -0.02 0.00 0.07 0.00 -0.01 65 6 0.04 0.02 0.06 -0.05 0.00 0.01 0.01 0.00 0.00 66 6 -0.05 -0.05 -0.10 0.00 0.00 -0.01 0.00 0.02 0.04 67 6 -0.03 0.04 -0.10 -0.02 0.01 -0.01 0.01 0.00 0.00 68 6 0.01 0.00 -0.01 0.01 0.00 -0.06 -0.05 0.01 -0.04 69 6 0.01 0.06 -0.03 0.09 0.04 -0.02 -0.03 0.00 0.00 70 6 -0.02 -0.05 0.06 -0.08 -0.05 0.05 0.02 -0.01 0.01 71 6 0.07 0.00 0.00 -0.12 0.00 0.00 0.00 -0.12 -0.01 72 6 -0.03 -0.07 0.01 0.14 -0.03 0.01 0.06 0.04 -0.01 73 6 -0.05 -0.09 -0.07 0.15 -0.05 -0.04 -0.02 0.02 0.02 74 6 0.09 0.00 0.00 -0.12 0.00 0.00 0.00 0.05 0.02 75 6 0.02 -0.01 -0.03 -0.06 -0.01 -0.01 -0.04 0.00 0.01 76 6 -0.04 0.05 0.07 0.08 0.03 0.04 0.04 -0.02 -0.02 77 6 -0.01 0.01 -0.01 -0.02 -0.02 0.06 0.06 0.02 -0.06 78 6 0.01 -0.01 0.05 -0.02 0.00 -0.01 0.02 0.00 -0.01 79 6 -0.02 -0.08 0.05 0.01 -0.02 0.01 -0.12 0.02 -0.02 80 6 -0.01 0.01 -0.01 -0.06 -0.01 0.00 0.08 -0.04 0.04 81 6 0.00 0.08 -0.02 0.06 0.05 0.00 0.08 -0.01 0.01 82 6 0.01 -0.06 0.03 0.09 -0.04 0.02 0.03 0.00 0.00 83 6 0.03 0.00 0.00 -0.10 0.00 0.00 0.00 -0.05 0.06 84 6 0.00 -0.07 -0.01 -0.14 0.00 0.00 0.03 -0.01 0.00 85 6 -0.03 0.07 -0.01 0.14 0.03 -0.01 -0.06 0.04 -0.01 86 6 -0.05 0.01 0.01 0.07 0.00 -0.01 -0.07 0.04 0.03 87 6 0.04 0.10 0.04 -0.12 0.02 0.02 0.03 0.00 0.00 88 6 0.03 0.03 0.08 -0.06 0.00 0.04 0.09 0.00 -0.03 89 6 -0.05 -0.02 -0.04 0.04 0.02 0.02 -0.01 -0.02 -0.03 90 6 -0.03 0.01 -0.06 0.04 0.01 -0.08 -0.14 0.00 0.02 91 6 -0.02 0.06 -0.03 0.06 -0.02 0.01 0.03 0.00 0.00 92 6 -0.02 0.05 -0.06 -0.08 0.05 -0.05 -0.02 -0.01 0.01 93 6 0.03 0.09 0.00 -0.04 0.06 0.01 -0.02 0.04 0.00 94 6 -0.04 -0.08 0.02 0.08 -0.04 0.00 -0.01 -0.01 0.00 95 6 0.00 -0.07 -0.04 -0.04 -0.05 -0.01 0.10 -0.04 -0.02 96 6 -0.09 0.02 -0.06 0.00 0.01 -0.03 -0.06 -0.02 0.04 97 6 0.01 0.00 0.01 0.01 0.00 0.06 0.05 0.01 -0.04 98 6 0.01 -0.05 0.05 -0.08 0.00 0.00 -0.05 0.02 -0.02 99 6 0.01 -0.02 0.05 0.02 -0.02 0.03 0.08 0.00 0.02 100 6 0.04 0.04 -0.05 -0.02 0.02 -0.03 0.04 0.00 0.01 101 6 0.01 -0.05 -0.01 -0.02 -0.03 -0.01 -0.01 0.00 0.00 102 6 0.01 0.06 0.02 -0.03 0.02 0.00 -0.07 0.00 -0.01 103 6 0.05 -0.02 -0.09 -0.01 0.00 -0.03 -0.03 0.00 -0.01 104 6 0.07 -0.01 0.09 0.03 0.00 0.03 0.05 0.00 -0.01 105 6 0.03 0.06 -0.03 0.04 0.02 -0.02 0.07 0.00 -0.01 106 6 -0.01 -0.06 0.02 0.03 -0.03 0.00 -0.02 -0.01 0.00 107 6 0.01 0.06 0.05 0.03 0.03 0.02 -0.06 0.00 0.01 108 6 0.02 -0.04 -0.06 0.02 -0.01 -0.03 -0.03 0.01 0.03 109 6 0.01 -0.05 -0.05 0.00 -0.02 -0.02 0.00 0.01 0.01 110 1 0.04 0.00 -0.03 0.06 0.07 0.05 -0.09 -0.11 -0.10 111 6 -0.01 0.07 -0.02 -0.01 0.04 -0.02 0.02 0.00 0.00 112 1 0.06 -0.06 -0.01 0.07 -0.09 0.01 -0.02 0.08 -0.02 113 6 -0.02 0.05 0.07 0.02 0.01 0.01 -0.03 0.00 0.01 114 1 0.04 0.01 -0.03 0.01 0.02 0.03 0.01 -0.03 -0.06 115 6 0.00 0.03 -0.06 -0.03 0.02 -0.04 0.01 0.00 0.00 116 1 -0.02 0.06 -0.08 0.04 -0.03 0.09 0.04 -0.03 0.05 117 6 -0.02 -0.05 0.07 0.02 -0.01 0.01 0.02 0.01 0.00 118 1 0.07 0.08 -0.05 -0.05 -0.08 0.11 0.04 0.02 -0.03 119 6 -0.01 0.08 0.02 -0.02 0.04 0.00 -0.02 -0.01 0.00 120 1 0.10 -0.10 0.02 0.01 -0.01 0.01 -0.02 -0.02 0.00 121 6 0.01 -0.07 -0.02 0.00 -0.03 -0.01 0.00 0.02 0.00 122 1 0.05 -0.02 0.01 -0.02 -0.06 -0.01 -0.08 -0.10 -0.05 123 6 -0.02 0.01 0.07 0.02 0.00 0.03 0.04 -0.01 -0.02 124 1 0.06 -0.03 -0.06 -0.01 0.01 0.10 -0.10 0.06 0.23 125 6 0.01 0.00 -0.06 -0.03 0.00 -0.06 -0.03 0.00 -0.03 126 1 0.03 -0.01 -0.05 0.06 -0.02 0.11 0.14 -0.02 0.27 127 6 0.00 -0.06 0.03 0.02 -0.03 0.01 -0.01 -0.02 0.01 128 1 0.01 -0.04 0.00 0.03 -0.01 0.00 0.07 0.12 -0.08 129 6 0.01 0.00 0.06 -0.03 0.00 0.06 0.03 0.00 -0.03 130 1 0.03 0.01 0.05 0.06 0.02 -0.11 -0.14 -0.02 0.27 131 6 -0.01 -0.08 -0.02 -0.02 -0.04 0.00 0.02 -0.01 0.00 132 1 0.10 0.10 -0.02 0.01 0.01 -0.01 0.02 -0.02 0.00 133 6 0.00 0.06 -0.03 0.02 0.03 -0.01 0.01 -0.02 0.01 134 1 0.01 0.04 0.00 0.03 0.01 0.00 -0.07 0.12 -0.08 135 6 -0.02 0.05 -0.07 0.02 0.01 -0.01 -0.02 0.01 0.00 136 1 0.07 -0.08 0.05 -0.05 0.08 -0.11 -0.04 0.02 -0.03 137 6 -0.01 -0.07 0.02 -0.01 -0.04 0.02 -0.02 0.00 0.00 138 1 0.06 0.06 0.01 0.07 0.10 -0.01 0.02 0.08 -0.02 139 6 0.00 -0.03 0.06 -0.03 -0.02 0.04 -0.01 0.00 0.00 140 1 -0.02 -0.06 0.08 0.04 0.03 -0.09 -0.04 -0.03 0.05 141 6 0.01 0.05 0.05 0.00 0.02 0.02 0.00 0.01 0.01 142 1 0.04 0.00 0.03 0.06 -0.07 -0.05 0.09 -0.11 -0.10 143 6 -0.02 -0.05 -0.07 0.02 -0.01 -0.01 0.03 0.00 0.01 144 1 0.04 -0.01 0.03 0.01 -0.02 -0.03 -0.01 -0.03 -0.06 145 6 -0.02 -0.01 -0.07 0.02 0.00 -0.03 -0.04 -0.01 -0.02 146 1 0.06 0.03 0.07 -0.01 -0.01 -0.10 0.10 0.06 0.23 147 6 0.01 0.07 0.02 0.00 0.03 0.01 0.00 0.02 0.00 148 1 0.05 0.02 -0.01 -0.02 0.06 0.01 0.08 -0.10 -0.05 149 6 0.08 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.01 150 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 151 1 0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.15 0.18 152 1 -0.02 0.00 0.00 0.14 0.00 0.00 0.00 -0.09 0.04 361 362 363 A A A Frequencies -- 1435.0545 1438.4457 1439.5828 Red. masses -- 5.5514 5.2569 4.9983 Frc consts -- 6.7358 6.4087 6.1031 IR Inten -- 8.7477 0.7173 15.6360 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.01 0.04 2 6 0.01 0.05 -0.03 0.06 0.01 -0.01 0.09 -0.01 0.00 3 6 -0.03 -0.01 0.02 -0.04 0.01 0.00 -0.04 0.03 -0.02 4 6 -0.05 0.02 0.00 0.01 -0.05 0.00 0.03 -0.05 0.00 5 6 0.07 -0.05 0.01 -0.05 -0.02 0.01 -0.11 0.00 0.00 6 6 -0.03 0.02 0.02 0.02 0.02 0.01 -0.03 -0.05 -0.04 7 6 -0.04 -0.04 -0.02 0.03 0.03 0.01 0.02 0.04 0.01 8 6 -0.02 -0.01 -0.04 0.02 0.01 0.04 0.04 -0.01 -0.02 9 6 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.04 0.03 0.04 10 6 0.00 0.01 -0.03 -0.04 0.00 0.00 0.01 0.00 0.00 11 6 -0.04 0.00 0.05 0.03 0.00 -0.04 -0.04 0.01 -0.03 12 6 0.01 -0.01 0.00 -0.06 0.01 0.00 0.04 -0.03 -0.01 13 6 -0.09 0.01 0.05 0.00 0.00 0.00 -0.10 0.00 0.00 14 6 0.06 -0.01 0.00 0.02 0.00 0.00 0.05 0.01 0.03 15 6 0.00 0.00 0.01 0.02 0.02 -0.03 -0.04 0.03 -0.06 16 6 -0.01 0.00 -0.04 -0.02 0.00 -0.01 0.11 0.00 0.00 17 6 0.03 0.01 -0.01 -0.03 -0.05 0.03 0.00 0.03 -0.02 18 6 -0.01 -0.03 0.03 -0.01 -0.02 0.02 -0.03 -0.04 0.05 19 6 -0.02 -0.06 0.00 0.01 -0.07 0.00 -0.02 -0.02 0.00 20 6 0.02 0.04 0.00 -0.01 0.09 -0.02 0.02 -0.01 0.00 21 6 0.00 0.06 0.05 0.02 0.00 0.00 0.00 0.00 0.00 22 6 0.06 0.00 0.00 -0.02 0.02 0.01 0.03 0.05 0.02 23 6 0.02 -0.01 -0.04 0.02 -0.01 -0.04 0.04 0.01 0.02 24 6 0.00 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 -0.01 0.01 -0.02 0.01 -0.02 0.04 0.03 -0.07 26 6 0.04 0.00 0.05 0.03 0.00 0.04 -0.04 -0.01 0.03 27 6 -0.03 -0.01 0.00 0.06 -0.03 0.03 0.00 0.01 -0.01 28 6 0.10 -0.03 0.00 -0.08 -0.02 -0.01 0.08 0.00 0.00 29 6 -0.04 0.01 -0.01 0.03 0.05 0.00 -0.04 -0.02 0.00 30 6 0.04 0.00 0.00 -0.02 -0.04 -0.03 0.03 0.04 0.04 31 6 -0.08 0.01 0.00 0.10 0.02 0.01 -0.09 0.00 0.00 32 6 -0.02 0.01 0.04 0.04 -0.01 -0.05 0.01 0.00 0.01 33 6 0.06 -0.01 -0.03 -0.01 0.03 0.04 0.04 -0.03 -0.04 34 6 0.05 0.00 0.01 -0.04 0.01 -0.03 0.01 0.02 -0.03 35 6 -0.03 0.01 -0.06 0.03 -0.01 0.06 -0.01 0.00 0.01 36 6 0.00 -0.04 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 37 6 -0.05 -0.02 0.02 0.03 0.01 -0.01 0.00 -0.03 0.03 38 6 0.02 -0.06 0.00 0.01 0.07 0.00 -0.02 0.02 0.00 39 6 0.00 0.09 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 40 6 0.03 0.02 0.02 0.02 -0.02 -0.01 -0.03 0.05 0.04 41 6 -0.06 0.00 0.00 -0.02 -0.02 -0.01 0.03 -0.05 -0.02 42 6 -0.06 -0.01 -0.05 -0.02 -0.01 -0.06 -0.01 0.00 -0.01 43 6 0.00 -0.01 -0.02 -0.01 0.02 0.03 -0.04 -0.03 -0.04 44 6 0.04 0.01 0.01 -0.04 -0.01 -0.03 -0.04 -0.01 -0.01 45 6 -0.09 -0.01 0.02 0.10 0.00 0.01 -0.02 0.00 -0.01 46 6 0.02 0.01 -0.02 -0.06 -0.01 0.03 0.02 0.00 0.01 47 6 -0.07 -0.06 0.04 0.03 0.04 -0.02 -0.02 -0.03 0.02 48 6 0.12 0.04 -0.04 -0.10 0.01 -0.02 0.02 0.00 0.00 49 6 0.00 0.04 0.00 0.00 0.09 0.01 -0.03 0.04 0.00 50 6 -0.07 0.04 -0.01 0.01 -0.07 0.01 -0.02 0.03 -0.01 51 6 -0.06 -0.02 -0.02 0.02 0.01 0.01 0.01 0.04 0.03 52 6 0.03 0.02 0.02 -0.04 -0.04 -0.02 -0.02 -0.05 -0.02 53 6 0.01 0.00 -0.01 -0.03 0.02 0.03 -0.03 -0.02 -0.03 54 6 -0.05 0.00 0.01 -0.04 -0.01 0.03 0.01 -0.02 0.03 55 6 -0.03 0.01 -0.01 -0.03 0.05 -0.03 0.00 -0.03 0.02 56 6 0.05 -0.02 0.02 0.03 -0.01 0.01 0.00 0.03 -0.03 57 6 0.05 0.02 0.00 0.01 0.05 0.00 0.03 0.05 0.00 58 6 -0.02 0.04 0.00 -0.01 -0.09 0.02 0.02 0.01 0.00 59 6 -0.06 0.03 0.02 -0.10 -0.01 -0.01 -0.05 -0.01 -0.01 60 6 0.04 -0.04 -0.02 0.03 -0.03 -0.01 0.02 -0.04 -0.01 61 6 0.10 0.00 0.01 0.09 0.00 0.00 0.06 0.01 0.01 62 6 -0.05 0.02 0.01 0.02 0.04 0.00 0.06 0.03 -0.01 63 6 0.06 0.03 0.02 -0.10 0.01 0.01 -0.05 0.01 0.01 64 6 0.01 -0.01 0.00 0.06 -0.03 -0.02 0.02 -0.03 -0.02 65 6 0.06 -0.01 -0.05 -0.02 0.01 0.06 -0.01 0.00 0.01 66 6 -0.10 0.00 0.01 0.09 0.00 0.00 0.06 -0.01 -0.01 67 6 0.02 -0.01 0.01 -0.02 -0.01 0.02 0.04 -0.03 0.07 68 6 0.04 0.00 0.05 -0.03 0.01 -0.06 -0.01 0.00 -0.01 69 6 0.04 0.00 0.01 -0.01 0.04 -0.02 -0.03 -0.04 0.03 70 6 -0.01 0.01 -0.02 0.01 0.00 0.00 0.04 0.05 -0.06 71 6 0.00 0.05 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 72 6 0.02 -0.04 0.01 0.00 -0.07 0.01 0.04 0.00 0.00 73 6 0.06 -0.02 -0.02 0.02 -0.01 -0.01 0.01 -0.04 -0.03 74 6 0.00 -0.03 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 75 6 0.02 0.01 0.04 0.04 0.01 0.05 0.01 0.00 -0.01 76 6 -0.01 0.00 -0.01 -0.03 -0.02 -0.03 -0.03 0.02 0.03 77 6 0.00 0.00 0.01 0.02 -0.02 0.03 -0.04 -0.03 0.06 78 6 0.03 0.01 -0.06 0.03 0.01 -0.06 -0.01 0.00 -0.01 79 6 -0.01 0.05 -0.03 0.06 -0.01 0.01 0.09 0.01 0.00 80 6 0.01 -0.03 0.03 -0.01 0.02 -0.02 -0.03 0.04 -0.05 81 6 -0.07 -0.05 0.01 -0.05 0.02 -0.01 -0.11 0.00 0.00 82 6 -0.04 0.00 0.01 -0.01 -0.04 0.02 -0.03 0.04 -0.03 83 6 0.00 0.03 -0.03 0.02 0.00 0.00 -0.01 0.00 0.00 84 6 0.00 0.04 0.00 0.00 -0.09 -0.01 -0.03 -0.04 0.00 85 6 -0.02 -0.04 0.01 0.00 0.07 -0.01 0.04 0.00 0.00 86 6 -0.04 0.00 0.00 -0.02 0.04 0.03 0.03 -0.04 -0.04 87 6 -0.03 0.02 0.02 -0.04 0.04 0.02 -0.02 0.05 0.02 88 6 0.09 0.01 0.05 0.00 0.00 0.00 -0.10 0.00 0.00 89 6 -0.06 -0.01 -0.03 -0.01 -0.03 -0.04 0.04 0.03 0.04 90 6 0.01 0.00 -0.04 -0.02 0.00 0.01 0.11 0.00 0.00 91 6 0.07 -0.06 0.04 0.03 -0.04 0.02 -0.02 0.03 -0.02 92 6 0.01 0.01 -0.02 0.01 0.00 0.00 0.04 -0.05 0.06 93 6 -0.10 -0.03 0.00 -0.08 0.02 0.01 0.08 0.00 0.00 94 6 0.07 0.04 -0.01 0.01 0.07 -0.01 -0.02 -0.03 0.01 95 6 0.08 0.01 0.00 0.10 -0.02 -0.01 -0.09 0.00 0.00 96 6 0.09 -0.01 0.02 0.10 0.00 -0.01 -0.02 0.00 0.01 97 6 -0.04 0.00 0.05 -0.03 -0.01 0.06 -0.01 0.00 0.01 98 6 -0.12 0.04 -0.04 -0.10 -0.01 0.02 0.02 0.00 0.00 99 6 -0.05 0.00 -0.01 0.02 0.00 -0.01 -0.05 0.01 -0.04 100 6 0.03 -0.01 0.02 -0.04 -0.01 0.00 -0.04 -0.03 0.02 101 6 0.05 0.02 0.01 0.02 -0.04 0.00 0.06 -0.03 0.01 102 6 -0.01 -0.01 0.00 0.06 0.03 0.02 0.02 0.03 0.02 103 6 -0.04 0.01 0.01 -0.04 0.01 0.03 -0.04 0.01 0.01 104 6 -0.02 0.01 -0.02 -0.06 0.01 -0.03 0.02 0.00 -0.01 105 6 0.03 -0.01 0.00 0.06 0.03 -0.03 0.00 -0.01 0.01 106 6 0.04 0.01 -0.01 0.03 -0.05 0.00 -0.04 0.02 0.00 107 6 -0.01 -0.01 0.00 -0.06 -0.01 0.00 0.04 0.03 0.01 108 6 -0.06 -0.01 0.00 0.02 0.00 0.00 0.05 -0.01 -0.03 109 6 -0.04 -0.03 -0.02 0.01 0.00 0.00 0.01 0.02 0.02 110 1 0.05 0.11 0.08 -0.07 -0.11 -0.10 -0.07 -0.10 -0.07 111 6 0.01 0.03 -0.01 0.01 -0.02 0.00 0.02 -0.02 0.00 112 1 0.07 -0.08 0.01 -0.06 0.13 -0.02 -0.10 0.19 -0.04 113 6 0.02 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 114 1 -0.07 0.09 0.14 0.10 -0.08 -0.16 0.04 -0.05 -0.07 115 6 0.04 0.00 0.00 -0.02 0.01 -0.03 0.00 0.01 -0.01 116 1 -0.06 0.08 -0.18 0.11 -0.07 0.18 0.00 0.01 0.00 117 6 -0.04 -0.03 0.03 0.01 0.01 0.00 -0.01 -0.02 0.02 118 1 0.11 0.16 -0.17 -0.09 -0.13 0.14 0.04 0.06 -0.05 119 6 -0.02 0.03 0.00 0.03 -0.03 0.00 -0.02 0.01 0.00 120 1 0.09 -0.17 0.00 -0.10 0.23 0.00 0.07 -0.15 -0.01 121 6 0.03 0.00 0.00 -0.02 -0.02 -0.01 0.02 0.03 0.01 122 1 -0.03 -0.11 -0.04 0.09 0.18 0.07 -0.10 -0.18 -0.09 123 6 0.00 0.00 -0.02 -0.01 0.01 0.03 0.02 -0.01 -0.02 124 1 -0.08 0.03 0.11 0.03 -0.03 -0.03 -0.10 0.05 0.20 125 6 -0.03 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.00 -0.02 126 1 -0.03 0.00 0.00 0.03 -0.02 0.03 0.10 -0.02 0.20 127 6 0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.02 128 1 0.04 0.02 -0.01 0.04 0.07 -0.04 0.10 0.17 -0.12 129 6 0.03 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.02 130 1 0.03 0.00 0.00 0.03 0.02 -0.03 0.10 0.02 -0.20 131 6 0.02 0.03 0.00 0.03 0.03 0.00 -0.02 -0.01 0.00 132 1 -0.09 -0.17 0.00 -0.10 -0.23 0.00 0.07 0.15 0.01 133 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 -0.02 134 1 -0.04 0.02 -0.01 0.04 -0.07 0.04 0.10 -0.17 0.12 135 6 0.04 -0.03 0.03 0.01 -0.01 0.00 -0.01 0.02 -0.02 136 1 -0.11 0.16 -0.17 -0.09 0.12 -0.14 0.04 -0.06 0.05 137 6 -0.01 0.03 -0.01 0.01 0.02 0.00 0.02 0.02 0.00 138 1 -0.07 -0.08 0.01 -0.06 -0.13 0.02 -0.10 -0.19 0.04 139 6 -0.04 0.00 0.00 -0.02 -0.01 0.03 0.00 -0.01 0.01 140 1 0.06 0.08 -0.18 0.11 0.07 -0.18 0.00 -0.01 0.00 141 6 0.04 -0.03 -0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 142 1 -0.05 0.11 0.08 -0.07 0.11 0.10 -0.07 0.10 0.07 143 6 -0.02 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 144 1 0.07 0.09 0.14 0.10 0.08 0.16 0.04 0.05 0.07 145 6 0.00 0.00 -0.02 -0.01 -0.01 -0.03 0.02 0.01 0.02 146 1 0.08 0.03 0.11 0.03 0.03 0.03 -0.10 -0.05 -0.20 147 6 -0.03 0.00 0.00 -0.02 0.02 0.01 0.02 -0.03 -0.01 148 1 0.03 -0.11 -0.04 0.09 -0.18 -0.07 -0.10 0.18 0.09 149 6 0.00 0.01 0.02 0.01 0.00 0.00 0.04 0.00 0.00 150 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 151 1 0.00 -0.23 -0.11 0.04 0.00 0.00 -0.02 0.00 0.00 152 1 0.00 0.14 -0.06 -0.07 0.00 0.00 -0.04 0.00 0.00 364 365 366 A A A Frequencies -- 1441.7737 1444.9561 1450.2841 Red. masses -- 8.9761 8.6817 7.0199 Frc consts -- 10.9934 10.6798 8.6993 IR Inten -- 6.2755 3.2699 10.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.01 -0.03 0.07 0.00 0.00 0.02 2 6 0.01 0.02 -0.01 0.00 -0.09 0.06 -0.08 -0.02 0.01 3 6 -0.05 0.01 0.00 -0.02 0.06 -0.07 0.01 -0.01 0.01 4 6 -0.07 0.00 0.00 -0.01 -0.07 -0.01 -0.02 0.12 0.02 5 6 0.03 -0.07 0.01 -0.02 0.07 -0.01 0.02 -0.04 0.00 6 6 0.02 -0.01 0.00 0.02 0.04 0.03 -0.02 0.00 -0.01 7 6 -0.04 0.00 0.00 0.10 0.05 0.02 -0.01 -0.14 -0.05 8 6 -0.05 0.01 0.01 0.09 -0.02 -0.08 -0.07 -0.03 -0.09 9 6 0.02 -0.03 -0.05 -0.02 0.01 0.03 0.03 0.04 0.06 10 6 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 -0.02 0.06 11 6 0.08 -0.01 0.08 -0.06 0.00 0.05 0.08 0.01 -0.01 12 6 0.02 0.06 0.06 -0.06 0.04 0.03 -0.02 0.01 0.01 13 6 -0.03 0.02 0.08 -0.01 0.02 0.08 -0.02 0.00 0.01 14 6 -0.05 -0.05 -0.08 0.03 -0.03 -0.04 0.00 0.00 0.01 15 6 -0.06 -0.01 0.03 0.05 -0.03 0.06 0.00 0.03 -0.07 16 6 0.01 0.00 -0.01 -0.03 0.01 -0.10 0.03 0.00 0.01 17 6 0.04 0.05 -0.03 -0.01 0.01 -0.01 0.01 -0.05 0.02 18 6 0.03 0.00 0.00 0.04 0.05 -0.05 0.06 0.00 0.01 19 6 0.03 -0.11 -0.01 0.08 0.02 0.01 0.06 -0.01 0.01 20 6 0.01 0.02 0.00 -0.04 0.03 0.00 -0.05 0.07 -0.02 21 6 0.00 -0.02 0.00 0.00 0.02 0.02 0.00 -0.05 -0.05 22 6 -0.02 0.10 0.04 -0.09 -0.06 -0.03 -0.01 -0.04 -0.01 23 6 0.05 0.01 0.01 -0.09 -0.02 -0.08 0.07 -0.03 -0.09 24 6 0.00 -0.03 -0.05 0.00 0.00 0.01 0.00 0.09 0.15 25 6 0.01 0.02 -0.08 -0.04 0.00 0.00 0.03 -0.02 0.05 26 6 -0.08 -0.01 0.08 0.06 0.00 0.05 -0.08 0.01 -0.01 27 6 -0.04 0.05 -0.03 -0.02 -0.05 0.03 -0.03 0.00 0.00 28 6 -0.04 0.10 0.01 0.03 -0.04 0.00 0.01 -0.02 0.00 29 6 0.06 -0.05 0.02 0.05 0.06 -0.01 0.00 0.01 0.00 30 6 0.04 0.05 0.04 0.07 0.03 0.03 -0.02 0.00 0.01 31 6 -0.03 -0.12 -0.06 -0.03 -0.05 -0.03 0.03 0.02 0.01 32 6 -0.01 -0.03 -0.07 -0.04 0.00 0.00 0.04 0.02 0.05 33 6 0.10 -0.01 -0.01 0.00 -0.03 -0.05 -0.02 -0.03 -0.05 34 6 0.09 -0.02 0.06 -0.02 0.05 -0.09 0.04 0.05 -0.06 35 6 -0.02 0.01 -0.05 0.01 0.00 0.03 -0.06 -0.01 0.03 36 6 0.00 0.07 -0.04 0.00 0.05 -0.03 0.00 -0.11 0.06 37 6 -0.08 -0.02 0.01 0.00 -0.06 0.07 -0.05 -0.01 0.02 38 6 -0.03 -0.11 -0.01 -0.08 0.02 0.01 -0.06 -0.01 0.01 39 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.10 -0.03 40 6 -0.02 -0.01 0.00 -0.02 0.04 0.03 0.02 0.00 -0.01 41 6 0.02 0.10 0.04 0.09 -0.06 -0.03 0.01 -0.04 -0.01 42 6 0.00 0.02 0.05 0.10 0.01 0.04 -0.02 0.00 0.03 43 6 -0.02 -0.03 -0.05 0.02 0.01 0.03 -0.03 0.04 0.06 44 6 -0.05 0.00 0.02 0.03 0.01 0.05 -0.01 0.01 0.05 45 6 0.04 0.00 0.00 0.04 -0.02 0.07 0.06 -0.03 0.08 46 6 0.04 0.01 -0.03 -0.04 0.00 -0.05 0.03 0.00 -0.04 47 6 0.10 0.01 -0.01 -0.01 -0.04 0.02 0.03 0.06 -0.03 48 6 -0.06 -0.05 0.04 0.00 0.05 -0.06 -0.03 0.00 0.00 49 6 -0.03 0.03 0.01 -0.02 0.05 0.00 0.01 -0.03 -0.01 50 6 0.02 -0.04 0.01 -0.08 0.03 -0.01 -0.03 -0.04 0.01 51 6 0.04 -0.07 -0.06 -0.10 -0.08 -0.06 0.02 0.00 0.01 52 6 -0.03 -0.02 -0.01 0.04 0.04 0.02 -0.01 0.04 0.02 53 6 -0.05 0.08 0.12 0.07 0.03 0.04 -0.01 -0.04 -0.06 54 6 -0.09 -0.02 0.06 0.02 0.05 -0.09 -0.04 0.05 -0.06 55 6 -0.04 0.05 -0.03 0.01 0.01 -0.01 -0.01 -0.05 0.02 56 6 0.08 -0.02 0.01 0.00 -0.06 0.07 0.05 -0.01 0.02 57 6 0.07 0.00 0.00 0.01 -0.07 -0.01 0.02 0.12 0.02 58 6 -0.01 0.02 0.00 0.04 0.03 0.00 0.05 0.07 -0.02 59 6 -0.02 0.06 0.05 0.06 -0.03 -0.02 -0.01 0.07 0.05 60 6 0.04 0.00 0.00 -0.10 0.05 0.02 0.01 -0.14 -0.05 61 6 -0.04 -0.04 -0.06 -0.07 -0.02 -0.05 0.03 -0.02 -0.03 62 6 0.02 0.07 0.00 0.04 -0.03 -0.01 0.05 0.04 0.01 63 6 0.02 0.06 0.05 -0.06 -0.03 -0.02 0.01 0.07 0.05 64 6 -0.01 -0.06 -0.02 -0.05 0.04 0.02 0.01 -0.05 -0.02 65 6 0.00 0.02 0.05 -0.10 0.01 0.04 0.02 0.00 0.03 66 6 0.04 -0.04 -0.06 0.07 -0.02 -0.05 -0.03 -0.02 -0.03 67 6 -0.01 0.03 -0.08 0.04 0.00 0.00 -0.03 -0.02 0.05 68 6 -0.08 0.00 0.01 -0.03 0.00 -0.04 -0.07 0.01 -0.10 69 6 -0.09 -0.11 0.07 -0.07 0.04 -0.02 -0.06 0.06 -0.03 70 6 0.02 0.04 -0.03 0.04 0.01 -0.01 0.03 0.00 -0.01 71 6 0.00 0.01 0.01 0.00 0.03 0.00 0.00 -0.06 -0.01 72 6 0.06 0.06 -0.02 0.08 -0.09 0.02 0.02 -0.04 0.01 73 6 -0.04 -0.07 -0.06 0.10 -0.08 -0.06 -0.02 0.00 0.01 74 6 0.00 0.00 0.01 0.00 0.03 0.02 0.00 0.08 0.03 75 6 0.01 -0.03 -0.07 0.04 0.00 0.00 -0.04 0.02 0.05 76 6 0.05 0.08 0.12 -0.07 0.03 0.04 0.01 -0.04 -0.06 77 6 0.06 -0.01 0.03 -0.05 -0.03 0.06 0.00 0.03 -0.07 78 6 0.02 0.01 -0.05 -0.01 0.00 0.03 0.06 -0.01 0.03 79 6 -0.01 0.02 -0.01 0.00 -0.09 0.06 0.08 -0.02 0.01 80 6 -0.03 0.00 0.00 -0.04 0.05 -0.05 -0.06 0.00 0.01 81 6 -0.03 -0.07 0.01 0.02 0.07 -0.01 -0.02 -0.04 0.00 82 6 0.09 -0.11 0.07 0.07 0.05 -0.02 0.06 0.06 -0.03 83 6 0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 84 6 0.03 0.03 0.01 0.02 0.05 0.00 -0.01 -0.03 -0.01 85 6 -0.06 0.06 -0.02 -0.08 -0.09 0.02 -0.02 -0.04 0.01 86 6 -0.04 0.05 0.04 -0.07 0.03 0.03 0.02 0.00 0.01 87 6 0.03 -0.02 -0.01 -0.04 0.04 0.02 0.01 0.04 0.02 88 6 0.03 0.02 0.08 0.01 0.02 0.08 0.02 0.00 0.01 89 6 -0.10 -0.01 -0.01 0.00 -0.03 -0.05 0.02 -0.03 -0.05 90 6 -0.01 0.00 -0.01 0.03 0.01 -0.10 -0.03 0.00 0.01 91 6 -0.10 0.01 -0.01 0.01 -0.04 0.02 -0.03 0.06 -0.03 92 6 -0.02 0.04 -0.03 -0.04 0.01 -0.01 -0.03 0.00 -0.01 93 6 0.04 0.10 0.01 -0.03 -0.04 0.00 -0.01 -0.02 0.00 94 6 -0.02 -0.04 0.01 0.08 0.03 -0.01 0.03 -0.04 0.01 95 6 0.03 -0.12 -0.06 0.03 -0.05 -0.03 -0.03 0.02 0.01 96 6 -0.04 0.00 0.00 -0.04 -0.02 0.07 -0.06 -0.03 0.08 97 6 0.08 0.00 0.01 0.03 0.00 -0.04 0.07 0.01 -0.10 98 6 0.06 -0.05 0.04 0.00 0.05 -0.06 0.03 0.00 0.00 99 6 -0.05 0.00 -0.02 0.01 -0.03 0.07 0.00 0.00 0.02 100 6 0.05 0.01 0.00 0.02 0.06 -0.07 -0.01 -0.01 0.01 101 6 -0.02 0.07 0.00 -0.04 -0.03 -0.01 -0.05 0.04 0.01 102 6 0.01 -0.06 -0.02 0.05 0.04 0.02 -0.01 -0.05 -0.02 103 6 0.05 0.00 0.02 -0.03 0.01 0.05 0.01 0.01 0.05 104 6 -0.04 0.01 -0.03 0.04 0.00 -0.05 -0.03 0.00 -0.04 105 6 0.04 0.05 -0.03 0.02 -0.05 0.03 0.03 0.00 0.00 106 6 -0.06 -0.05 0.02 -0.05 0.06 -0.01 0.00 0.01 0.00 107 6 -0.02 0.06 0.06 0.06 0.04 0.03 0.02 0.01 0.01 108 6 0.05 -0.05 -0.08 -0.03 -0.03 -0.04 0.00 0.00 0.01 109 6 0.01 -0.02 -0.03 0.04 0.00 0.00 -0.02 -0.06 -0.06 110 1 0.02 -0.02 -0.03 0.01 -0.04 -0.03 0.10 0.13 0.07 111 6 0.00 0.01 -0.01 0.00 -0.09 0.03 -0.05 0.06 -0.01 112 1 -0.02 0.06 -0.01 -0.14 0.16 -0.01 0.06 -0.15 0.01 113 6 0.00 0.04 0.05 -0.03 0.00 0.00 0.02 0.04 0.04 114 1 0.10 -0.05 -0.11 0.00 -0.03 -0.05 0.04 0.04 0.02 115 6 -0.02 -0.02 0.03 0.01 0.03 -0.05 -0.04 0.02 -0.04 116 1 -0.06 0.01 -0.05 0.09 -0.02 0.08 0.05 -0.04 0.12 117 6 0.02 0.01 -0.01 0.01 -0.03 0.05 0.04 -0.01 0.02 118 1 0.02 0.01 -0.02 0.06 0.03 -0.01 -0.01 -0.07 0.08 119 6 -0.01 -0.09 -0.02 -0.03 -0.01 0.00 0.02 -0.02 0.00 120 1 -0.12 0.09 -0.01 -0.04 0.01 0.00 -0.05 0.10 0.00 121 6 0.00 0.08 0.02 0.03 0.00 0.00 -0.01 -0.01 -0.01 122 1 -0.08 -0.03 -0.03 0.03 0.00 0.00 0.03 0.08 0.03 123 6 0.01 0.00 -0.02 -0.01 -0.01 -0.07 0.03 -0.01 -0.03 124 1 0.03 -0.01 -0.07 -0.09 0.03 0.05 -0.07 0.04 0.16 125 6 -0.01 0.00 0.05 0.00 0.00 0.07 -0.03 0.01 -0.02 126 1 -0.09 0.02 -0.09 -0.05 0.02 -0.01 0.05 -0.01 0.15 127 6 0.01 -0.04 0.02 -0.01 0.06 -0.03 0.03 -0.02 0.00 128 1 0.08 0.08 -0.05 -0.03 0.04 0.00 -0.02 -0.11 0.05 129 6 0.01 0.00 0.05 0.00 0.00 0.07 0.03 0.01 -0.02 130 1 0.09 0.02 -0.09 0.05 0.02 -0.01 -0.05 -0.01 0.15 131 6 0.01 -0.09 -0.02 0.03 -0.01 0.00 -0.02 -0.02 0.00 132 1 0.12 0.09 -0.02 0.04 0.01 0.00 0.05 0.10 0.00 133 6 -0.01 -0.04 0.02 0.01 0.06 -0.03 -0.03 -0.02 0.00 134 1 -0.08 0.08 -0.05 0.03 0.04 0.00 0.02 -0.11 0.05 135 6 -0.02 0.01 -0.01 -0.01 -0.03 0.05 -0.04 -0.01 0.02 136 1 -0.02 0.01 -0.02 -0.06 0.03 -0.01 0.01 -0.07 0.08 137 6 0.00 0.01 -0.01 0.00 -0.09 0.03 0.05 0.06 -0.01 138 1 0.02 0.06 -0.01 0.14 0.16 -0.01 -0.06 -0.15 0.01 139 6 0.02 -0.02 0.03 -0.01 0.03 -0.05 0.04 0.02 -0.04 140 1 0.06 0.01 -0.05 -0.09 -0.02 0.08 -0.05 -0.04 0.12 141 6 -0.01 -0.02 -0.03 -0.04 0.00 0.00 0.02 -0.06 -0.06 142 1 -0.02 -0.02 -0.03 -0.01 -0.04 -0.03 -0.10 0.13 0.07 143 6 0.00 0.04 0.05 0.03 0.00 0.00 -0.02 0.04 0.04 144 1 -0.10 -0.05 -0.11 0.00 -0.03 -0.05 -0.04 0.04 0.02 145 6 -0.01 0.00 -0.02 0.01 -0.01 -0.07 -0.03 -0.01 -0.03 146 1 -0.03 -0.01 -0.07 0.09 0.03 0.05 0.07 0.04 0.16 147 6 0.00 0.08 0.02 -0.03 0.00 0.00 0.01 -0.01 -0.01 148 1 0.08 -0.03 -0.03 -0.03 0.00 0.00 -0.03 0.08 0.03 149 6 0.00 -0.02 -0.04 0.00 0.01 0.00 0.00 0.01 0.03 150 6 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 -0.02 0.00 151 1 0.00 -0.18 -0.16 0.00 -0.29 -0.20 0.00 0.14 0.25 152 1 0.00 0.04 -0.01 0.00 0.07 -0.02 0.00 -0.09 0.03 367 368 369 A A A Frequencies -- 1455.1412 1455.9982 1459.2981 Red. masses -- 9.1138 7.4375 9.2857 Frc consts -- 11.3700 9.2896 11.6507 IR Inten -- 0.1738 0.8083 14.9121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.06 0.00 -0.02 -0.01 0.00 -0.02 2 6 -0.02 -0.04 0.02 0.06 0.00 0.00 -0.07 -0.04 0.03 3 6 0.02 0.01 -0.02 -0.07 0.03 -0.01 0.03 0.01 -0.01 4 6 0.05 -0.08 0.00 -0.12 -0.03 0.00 0.01 -0.02 0.00 5 6 -0.03 0.08 -0.01 0.03 -0.05 0.01 -0.03 0.02 -0.01 6 6 -0.02 0.04 0.03 0.05 -0.03 -0.02 0.09 0.01 0.01 7 6 -0.03 0.01 0.00 -0.06 0.02 0.01 -0.10 -0.01 0.00 8 6 -0.04 -0.01 -0.03 0.07 0.01 0.03 -0.06 0.00 0.01 9 6 0.03 0.00 0.02 -0.09 0.00 0.00 0.06 -0.01 -0.01 10 6 0.00 -0.08 0.17 -0.04 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 -0.04 0.06 0.00 -0.02 0.04 0.00 0.00 12 6 0.00 0.03 0.03 -0.04 0.01 0.01 0.01 -0.01 -0.01 13 6 -0.04 0.02 0.08 -0.04 0.01 0.04 0.09 0.00 0.01 14 6 -0.01 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0.03 0.01 0.02 144 1 0.09 0.05 0.14 -0.08 -0.10 -0.19 0.01 0.00 -0.03 145 6 -0.03 -0.01 -0.08 -0.03 -0.01 -0.05 -0.02 0.00 0.00 146 1 0.09 0.05 0.13 0.07 0.05 0.13 0.06 0.03 0.16 147 6 0.02 0.06 0.01 0.03 -0.03 -0.02 0.02 -0.03 -0.02 148 1 0.04 0.05 -0.01 -0.03 0.08 0.04 -0.06 0.10 0.05 149 6 0.00 0.02 0.04 0.05 0.00 0.00 0.22 0.00 0.00 150 6 0.00 -0.01 0.01 -0.08 0.00 0.00 -0.06 0.00 0.00 151 1 0.00 -0.09 0.05 -0.01 0.00 0.00 0.03 0.00 0.00 152 1 0.00 0.00 -0.01 0.03 0.00 0.00 -0.11 0.00 0.00 370 371 372 A A A Frequencies -- 1461.4850 1463.0396 1465.7659 Red. masses -- 4.1578 2.9422 5.8997 Frc consts -- 5.2325 3.7105 7.4681 IR Inten -- 4.8629 0.4675 3.4026 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 0.05 0.00 0.01 2 6 -0.03 0.03 -0.02 -0.01 0.00 0.00 0.09 0.07 -0.04 3 6 0.01 -0.04 0.03 0.00 -0.01 0.01 -0.04 0.01 0.00 4 6 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.02 -0.02 -0.01 5 6 0.09 0.01 0.00 0.01 0.01 0.00 -0.01 -0.04 0.02 6 6 0.06 0.02 0.02 0.05 -0.03 -0.02 -0.04 0.01 0.01 7 6 0.00 0.02 0.01 -0.04 0.01 0.01 0.04 0.04 0.01 8 6 0.02 0.01 0.06 0.00 -0.01 -0.03 -0.04 0.00 -0.04 9 6 -0.06 -0.03 -0.05 -0.03 0.02 0.04 0.07 -0.01 -0.01 10 6 -0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 0.01 11 6 0.02 0.01 -0.08 0.01 0.00 0.00 -0.04 0.00 0.04 12 6 0.00 -0.03 -0.02 -0.01 0.04 0.02 -0.04 0.00 -0.01 13 6 -0.01 0.00 0.01 -0.02 0.00 -0.01 -0.08 0.01 0.05 14 6 0.02 0.01 0.02 0.00 0.00 0.01 0.07 0.00 0.01 15 6 0.02 -0.02 0.05 0.02 0.01 -0.02 0.05 0.01 -0.01 16 6 -0.02 0.00 -0.02 0.00 0.00 -0.01 -0.06 0.00 -0.06 17 6 0.04 -0.02 0.01 0.00 -0.01 0.01 -0.02 0.02 -0.01 18 6 -0.03 0.02 -0.02 0.00 0.00 0.01 -0.06 -0.07 0.08 19 6 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 -0.06 0.00 20 6 -0.02 0.02 0.00 0.00 0.03 -0.01 -0.05 0.02 0.00 21 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 22 6 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.02 -0.02 -0.01 23 6 0.02 -0.01 -0.06 0.00 0.01 0.03 0.04 0.00 -0.04 24 6 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 -0.01 25 6 -0.02 0.02 -0.06 0.03 0.00 0.00 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0.21 0.05 -0.09 0.09 137 6 -0.03 -0.02 0.00 -0.02 -0.01 0.00 -0.05 -0.02 0.00 138 1 0.10 0.22 -0.06 0.03 0.08 -0.02 0.04 0.16 -0.03 139 6 -0.01 -0.01 0.02 0.05 0.01 -0.04 0.03 0.01 -0.03 140 1 0.03 0.01 -0.07 -0.12 -0.11 0.27 -0.05 -0.04 0.11 141 6 0.04 -0.02 -0.01 0.03 -0.04 -0.03 -0.02 0.01 0.00 142 1 -0.09 0.15 0.14 -0.09 0.16 0.12 0.05 -0.10 -0.08 143 6 -0.04 -0.02 -0.05 -0.03 0.00 -0.02 0.03 0.01 0.02 144 1 0.12 0.12 0.24 0.06 0.08 0.12 -0.05 -0.06 -0.11 145 6 0.00 0.00 0.03 0.02 0.01 0.01 0.02 0.01 0.03 146 1 -0.06 -0.03 -0.08 -0.03 -0.01 -0.08 0.00 -0.02 0.00 147 6 0.02 -0.03 -0.01 -0.04 0.04 0.02 0.03 -0.03 -0.02 148 1 -0.06 0.12 0.06 0.10 -0.20 -0.10 -0.09 0.18 0.08 149 6 -0.05 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.02 150 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 151 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.22 0.13 152 1 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.05 373 374 375 A A A Frequencies -- 1467.2225 1468.2321 1475.2403 Red. masses -- 4.0951 6.1258 6.4017 Frc 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-0.04 0.00 0.00 0.00 0.01 -0.01 93 6 0.00 -0.01 0.00 -0.09 -0.06 0.00 0.03 0.00 0.00 94 6 0.06 -0.03 0.01 0.10 0.07 -0.01 0.05 -0.01 0.00 95 6 -0.03 -0.02 -0.01 -0.01 0.02 0.00 -0.06 -0.02 -0.01 96 6 -0.02 0.00 -0.01 0.08 0.03 -0.07 -0.07 0.00 -0.02 97 6 -0.02 0.00 0.00 -0.08 -0.01 0.03 0.01 0.00 0.02 98 6 0.02 0.01 -0.02 0.06 -0.04 0.05 0.05 0.03 -0.03 99 6 0.02 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.00 100 6 -0.02 -0.01 0.01 -0.04 0.01 -0.01 0.02 0.00 0.00 101 6 0.01 -0.04 0.00 -0.04 0.01 0.00 -0.01 0.02 0.00 102 6 0.01 0.03 0.02 0.05 -0.02 -0.01 -0.06 -0.02 -0.01 103 6 -0.02 0.01 0.01 0.06 0.00 0.00 0.03 -0.01 -0.04 104 6 0.03 0.00 0.01 -0.06 0.00 0.01 0.05 -0.01 0.04 105 6 -0.02 -0.03 0.02 -0.06 0.01 0.00 -0.03 -0.03 0.02 106 6 -0.01 0.04 -0.01 0.03 0.00 0.00 -0.04 0.03 0.00 107 6 0.02 0.01 0.01 0.04 -0.02 -0.01 0.02 0.01 0.01 108 6 -0.03 0.02 0.05 0.00 0.01 0.02 0.01 0.00 -0.01 109 6 0.02 0.02 0.02 0.03 0.02 0.01 -0.02 -0.02 -0.01 110 1 -0.06 -0.11 -0.07 -0.02 -0.06 -0.03 -0.01 0.01 0.00 111 6 0.03 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.03 0.01 112 1 -0.11 0.21 -0.03 -0.06 0.15 -0.04 -0.05 0.06 0.00 113 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 114 1 0.03 -0.05 -0.07 0.04 -0.05 -0.06 0.04 -0.01 -0.03 115 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 116 1 -0.02 0.02 -0.04 -0.03 0.03 -0.04 0.05 -0.03 0.07 117 6 0.00 -0.01 0.01 -0.03 -0.02 0.02 0.00 0.00 -0.01 118 1 0.05 0.06 -0.05 0.01 0.05 -0.03 -0.04 -0.05 0.05 119 6 -0.02 0.06 0.00 -0.03 0.02 0.00 0.00 -0.03 -0.01 120 1 0.10 -0.17 0.01 0.07 -0.16 -0.01 -0.07 0.09 -0.01 121 6 0.01 -0.02 0.00 0.05 0.03 0.02 0.00 0.02 0.01 122 1 0.00 -0.05 0.00 -0.06 -0.16 -0.08 -0.02 0.00 -0.01 123 6 -0.05 0.02 0.05 0.05 -0.01 -0.02 0.00 0.01 0.06 124 1 0.14 -0.08 -0.30 -0.07 0.05 0.21 0.07 -0.04 -0.06 125 6 0.05 -0.01 0.04 -0.05 0.01 -0.05 -0.01 0.00 -0.06 126 1 -0.12 0.03 -0.28 0.10 -0.03 0.24 0.06 -0.03 0.06 127 6 -0.02 0.00 0.00 -0.04 -0.03 0.03 0.01 0.03 -0.02 128 1 0.03 0.09 -0.04 0.06 0.13 -0.10 -0.02 -0.01 0.02 129 6 0.05 0.01 -0.04 0.05 0.01 -0.05 0.01 0.00 -0.06 130 1 -0.12 -0.03 0.28 -0.10 -0.03 0.24 -0.06 -0.03 0.06 131 6 -0.02 -0.06 0.00 0.03 0.02 0.00 0.00 -0.03 -0.01 132 1 0.10 0.17 -0.01 -0.07 -0.16 -0.01 0.07 0.09 -0.01 133 6 -0.02 0.00 0.00 0.04 -0.03 0.03 -0.01 0.03 -0.02 134 1 0.03 -0.09 0.04 -0.06 0.13 -0.10 0.02 -0.01 0.02 135 6 0.00 0.01 -0.01 0.03 -0.02 0.02 0.00 0.00 -0.01 136 1 0.05 -0.06 0.05 -0.01 0.05 -0.03 0.04 -0.05 0.05 137 6 0.03 0.05 -0.01 -0.02 -0.01 0.00 0.00 -0.03 0.01 138 1 -0.11 -0.21 0.03 0.06 0.15 -0.04 0.05 0.06 0.00 139 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 140 1 -0.02 -0.02 0.04 0.03 0.03 -0.04 -0.05 -0.03 0.07 141 6 0.02 -0.02 -0.02 -0.03 0.02 0.01 0.02 -0.02 -0.01 142 1 -0.06 0.11 0.07 0.02 -0.06 -0.03 0.01 0.01 0.00 143 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 144 1 0.03 0.05 0.07 -0.04 -0.05 -0.06 -0.04 -0.01 -0.03 145 6 -0.05 -0.02 -0.05 -0.05 -0.01 -0.02 0.00 0.01 0.06 146 1 0.14 0.08 0.30 0.07 0.05 0.21 -0.07 -0.04 -0.06 147 6 0.01 0.02 0.00 -0.05 0.03 0.02 0.00 0.02 0.01 148 1 0.00 0.05 0.00 0.06 -0.16 -0.08 0.02 0.00 -0.01 149 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 150 6 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.06 151 1 0.05 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.44 -0.34 152 1 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.27 -0.09 376 377 378 A A A Frequencies -- 1477.4210 1479.2671 1484.5695 Red. masses -- 9.4541 10.5756 10.4529 Frc consts -- 12.1585 13.6348 13.5734 IR Inten -- 14.3551 0.6993 1.9835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.07 -0.08 -0.02 0.06 -0.06 0.02 -0.04 2 6 -0.01 -0.07 0.04 0.04 -0.03 0.03 -0.02 -0.01 0.00 3 6 0.01 0.05 -0.06 -0.05 0.04 -0.04 0.10 -0.03 0.02 4 6 -0.01 -0.05 0.00 0.06 0.05 0.00 0.04 -0.07 0.00 5 6 -0.05 0.03 -0.01 -0.07 -0.04 0.01 -0.02 0.09 -0.02 6 6 0.00 -0.03 -0.02 0.13 -0.04 -0.03 -0.01 0.04 0.02 7 6 -0.02 0.03 0.01 -0.10 0.00 0.01 0.07 0.03 0.01 8 6 -0.03 -0.01 -0.02 -0.08 0.01 0.01 0.12 0.00 -0.03 9 6 0.01 0.01 0.01 0.10 0.03 0.05 0.01 0.01 0.03 10 6 -0.11 0.00 0.00 0.00 -0.01 0.03 -0.15 0.00 0.00 11 6 0.08 0.00 0.02 0.09 -0.01 0.01 0.09 0.00 0.03 12 6 0.00 -0.04 -0.04 0.06 -0.04 -0.03 0.09 -0.01 0.00 13 6 -0.04 -0.02 -0.04 -0.06 -0.02 -0.06 0.05 -0.01 -0.07 14 6 0.08 0.03 0.07 0.06 0.02 0.05 -0.09 0.01 0.00 15 6 0.11 -0.01 0.02 0.03 -0.03 0.06 0.01 0.03 -0.07 16 6 -0.01 0.01 -0.07 0.06 0.01 -0.05 0.03 -0.01 0.10 17 6 -0.05 0.05 -0.03 -0.09 0.04 -0.02 0.04 -0.04 0.03 18 6 0.04 0.02 -0.02 0.05 0.03 -0.04 -0.09 0.00 0.00 19 6 0.05 -0.01 -0.01 0.02 -0.08 0.00 -0.10 0.04 0.01 20 6 0.04 -0.01 0.01 -0.02 -0.02 0.01 0.03 -0.01 0.00 21 6 0.11 0.00 0.00 0.00 -0.05 -0.03 0.23 0.00 0.00 22 6 -0.07 0.05 0.02 -0.11 0.06 0.02 -0.12 -0.03 -0.01 23 6 -0.03 0.01 0.02 0.08 0.01 0.01 0.12 0.00 0.03 24 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 25 6 0.00 -0.02 0.06 0.12 -0.03 0.06 -0.02 0.01 0.00 26 6 0.08 0.00 -0.02 -0.09 -0.01 0.01 0.09 0.00 -0.03 27 6 0.03 0.03 -0.01 -0.02 0.02 -0.01 -0.10 0.02 -0.02 28 6 0.04 -0.01 0.00 0.06 0.05 0.00 -0.03 0.09 0.01 29 6 -0.10 -0.03 0.00 -0.03 -0.02 0.00 0.05 -0.04 0.01 30 6 -0.10 -0.05 -0.04 -0.07 0.00 -0.01 -0.04 0.03 0.01 31 6 0.06 0.09 0.04 -0.04 0.01 0.01 -0.05 -0.05 -0.02 32 6 0.00 0.02 0.04 0.01 0.00 -0.01 -0.06 -0.01 -0.04 33 6 -0.03 0.02 0.02 0.01 0.04 0.06 0.05 0.03 0.06 34 6 -0.06 0.03 -0.06 0.04 0.05 -0.07 0.00 -0.02 0.03 35 6 -0.06 -0.01 0.03 -0.07 0.00 -0.01 -0.03 0.00 0.02 36 6 -0.05 0.00 0.00 0.00 0.08 -0.06 -0.19 0.00 0.00 37 6 0.06 -0.06 0.07 0.08 -0.08 0.08 0.10 0.01 -0.01 38 6 0.06 0.01 0.01 -0.02 -0.08 0.00 -0.10 -0.04 -0.01 39 6 -0.09 0.00 0.00 0.00 0.04 0.00 0.16 0.00 0.00 40 6 0.00 0.03 0.02 -0.13 -0.04 -0.03 -0.01 -0.04 -0.02 41 6 -0.07 -0.06 -0.03 0.11 0.06 0.02 -0.12 0.03 0.01 42 6 -0.02 -0.01 -0.05 0.12 -0.02 -0.06 -0.07 -0.01 -0.04 43 6 0.01 -0.01 -0.01 -0.10 0.03 0.05 0.01 -0.01 -0.03 44 6 -0.05 0.01 0.04 -0.03 -0.01 -0.01 0.06 0.02 0.06 45 6 -0.06 0.02 -0.04 -0.03 -0.01 0.02 0.02 -0.03 0.08 46 6 0.10 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.06 47 6 0.04 0.07 -0.05 0.12 -0.03 0.03 0.07 -0.01 0.01 48 6 -0.05 -0.07 0.07 -0.01 0.01 -0.02 0.03 0.01 -0.01 49 6 0.00 -0.06 0.00 0.07 0.07 0.01 0.04 0.02 0.00 50 6 0.03 -0.01 0.01 -0.09 -0.06 0.01 -0.01 -0.07 0.01 51 6 0.05 0.01 0.02 -0.10 0.05 0.04 0.04 -0.01 -0.01 52 6 0.04 0.00 -0.01 0.12 -0.07 -0.03 0.05 -0.03 -0.02 53 6 0.14 -0.01 -0.02 0.01 -0.03 -0.05 -0.04 -0.01 -0.01 54 6 -0.06 -0.03 0.06 -0.04 0.05 -0.07 0.00 0.02 -0.03 55 6 -0.05 -0.05 0.03 0.09 0.04 -0.02 0.04 0.04 -0.03 56 6 0.06 0.06 -0.07 -0.08 -0.08 0.08 0.10 -0.01 0.01 57 6 -0.01 0.05 0.00 -0.06 0.05 0.00 0.04 0.07 0.00 58 6 0.04 0.01 -0.01 0.02 -0.02 0.01 0.03 0.01 0.00 59 6 0.08 -0.02 -0.02 0.01 0.01 0.00 0.00 0.04 0.03 60 6 -0.02 -0.03 -0.01 0.10 0.00 0.01 0.07 -0.03 -0.01 61 6 0.02 0.04 0.07 -0.06 0.02 0.03 0.00 0.02 0.05 62 6 0.07 0.01 -0.01 0.06 0.03 0.00 -0.01 -0.06 0.00 63 6 0.08 0.02 0.02 -0.01 0.01 0.00 0.00 -0.04 -0.03 64 6 -0.09 0.01 0.01 0.03 -0.03 -0.01 -0.06 0.06 0.03 65 6 -0.02 0.01 0.05 -0.12 -0.02 -0.06 -0.07 0.01 0.04 66 6 0.02 -0.04 -0.07 0.06 0.02 0.03 0.00 -0.02 -0.05 67 6 0.00 0.02 -0.06 -0.12 -0.03 0.06 -0.02 -0.01 0.00 68 6 -0.01 -0.01 0.01 0.12 0.01 -0.03 -0.03 0.01 -0.07 69 6 -0.01 -0.01 0.00 0.11 -0.05 0.03 -0.10 -0.02 0.01 70 6 -0.01 -0.03 0.04 -0.14 0.06 -0.06 -0.03 0.05 -0.04 71 6 0.19 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 72 6 -0.12 0.02 -0.01 -0.05 0.05 -0.01 -0.03 0.03 -0.01 73 6 0.05 -0.01 -0.02 0.10 0.05 0.04 0.04 0.01 0.01 74 6 -0.14 0.00 0.00 0.00 -0.08 -0.04 -0.10 0.00 0.00 75 6 0.00 -0.02 -0.04 -0.01 0.00 -0.01 -0.06 0.01 0.04 76 6 0.14 0.01 0.02 -0.01 -0.03 -0.05 -0.04 0.01 0.01 77 6 0.11 0.01 -0.02 -0.03 -0.03 0.06 0.01 -0.03 0.07 78 6 -0.06 0.01 -0.03 0.07 0.00 -0.01 -0.03 0.00 -0.02 79 6 -0.01 0.07 -0.04 -0.04 -0.03 0.03 -0.02 0.01 0.00 80 6 0.04 -0.02 0.02 -0.05 0.03 -0.04 -0.09 0.00 0.00 81 6 -0.05 -0.03 0.01 0.07 -0.04 0.01 -0.02 -0.09 0.02 82 6 -0.01 0.01 0.00 -0.11 -0.05 0.03 -0.10 0.02 -0.01 83 6 0.05 0.00 0.00 0.00 0.06 -0.05 0.19 0.00 0.00 84 6 0.00 0.06 0.00 -0.07 0.08 0.01 0.04 -0.02 0.00 85 6 -0.12 -0.02 0.01 0.05 0.05 -0.01 -0.03 -0.03 0.01 86 6 -0.10 0.05 0.04 0.07 0.00 -0.01 -0.04 -0.03 -0.01 87 6 0.04 0.00 0.01 -0.12 -0.07 -0.03 0.05 0.03 0.02 88 6 -0.04 0.02 0.04 0.06 -0.02 -0.06 0.05 0.01 0.07 89 6 -0.03 -0.02 -0.03 -0.01 0.04 0.06 0.05 -0.03 -0.06 90 6 -0.01 -0.01 0.07 -0.06 0.01 -0.05 0.03 0.01 -0.10 91 6 0.05 -0.07 0.05 -0.12 -0.03 0.03 0.07 0.01 -0.01 92 6 -0.01 0.03 -0.04 0.14 0.06 -0.06 -0.03 -0.05 0.04 93 6 0.04 0.01 0.00 -0.05 0.05 0.00 -0.03 -0.09 -0.01 94 6 0.03 0.01 -0.01 0.09 -0.06 0.01 -0.01 0.07 -0.01 95 6 0.06 -0.09 -0.04 0.04 0.01 0.01 -0.05 0.05 0.02 96 6 -0.06 -0.02 0.04 0.03 -0.01 0.02 0.02 0.03 -0.08 97 6 -0.01 0.01 -0.01 -0.12 0.01 -0.03 -0.03 -0.01 0.07 98 6 -0.05 0.07 -0.07 0.01 0.01 -0.02 0.03 -0.01 0.01 99 6 -0.06 0.03 -0.07 0.08 -0.02 0.06 -0.06 -0.02 0.04 100 6 0.01 -0.05 0.06 0.05 0.04 -0.04 0.10 0.03 -0.02 101 6 0.07 -0.01 0.01 -0.06 0.03 0.00 -0.01 0.06 0.00 102 6 -0.09 -0.01 -0.01 -0.03 -0.03 -0.01 -0.06 -0.06 -0.03 103 6 -0.05 -0.01 -0.04 0.02 -0.01 -0.01 0.06 -0.02 -0.06 104 6 0.10 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.06 105 6 0.03 -0.03 0.01 0.02 0.02 -0.01 -0.10 -0.02 0.02 106 6 -0.10 0.03 0.00 0.03 -0.02 0.00 0.05 0.04 -0.01 107 6 0.00 0.04 0.04 -0.06 -0.04 -0.02 0.09 0.01 0.00 108 6 0.08 -0.03 -0.07 -0.06 0.02 0.05 -0.09 -0.01 0.00 109 6 0.01 0.00 -0.01 -0.01 0.03 0.03 0.02 0.00 0.00 110 1 0.07 0.07 0.07 -0.07 -0.06 -0.03 0.04 0.02 0.01 111 6 0.00 -0.04 0.01 -0.02 0.02 0.00 0.02 -0.02 0.01 112 1 -0.10 0.12 -0.03 -0.01 -0.02 0.00 -0.02 0.04 -0.01 113 6 0.03 -0.01 -0.02 0.01 -0.03 -0.04 -0.02 0.00 0.00 114 1 -0.02 0.03 0.07 -0.04 0.01 0.05 -0.04 0.01 0.02 115 6 -0.05 -0.01 0.01 0.00 0.02 -0.05 -0.02 0.01 -0.03 116 1 -0.06 -0.01 0.00 0.05 0.00 0.05 0.04 -0.02 0.06 117 6 0.02 0.02 -0.03 -0.01 -0.04 0.05 0.04 -0.01 0.02 118 1 -0.08 -0.09 0.10 0.08 0.08 -0.06 0.07 0.03 -0.02 119 6 0.05 -0.01 0.01 0.02 -0.04 0.00 -0.02 -0.02 -0.01 120 1 0.03 0.04 0.00 -0.03 0.04 -0.01 -0.04 0.01 0.00 121 6 -0.02 -0.01 0.00 -0.01 0.04 0.01 -0.02 0.03 0.01 122 1 0.02 0.06 0.02 -0.08 -0.06 -0.04 -0.09 -0.09 -0.04 123 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.05 124 1 -0.05 0.01 0.05 -0.03 0.00 0.02 0.10 -0.03 -0.09 125 6 0.02 0.00 -0.02 0.03 0.00 0.00 0.02 0.00 -0.04 126 1 0.07 -0.02 0.08 0.04 0.00 0.03 0.06 -0.01 0.03 127 6 -0.02 0.00 0.01 0.02 -0.01 0.00 -0.04 0.02 -0.01 128 1 0.02 0.08 -0.05 0.04 0.02 -0.02 -0.08 -0.04 0.03 129 6 0.02 0.00 0.02 -0.03 0.00 0.00 0.02 0.00 0.04 130 1 0.07 0.02 -0.08 -0.04 0.00 0.03 0.06 0.01 -0.03 131 6 0.05 0.01 -0.01 -0.02 -0.04 0.00 -0.02 0.02 0.01 132 1 0.03 -0.04 0.01 0.03 0.04 -0.01 -0.04 -0.01 0.00 133 6 -0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.04 -0.02 0.01 134 1 0.02 -0.08 0.05 -0.04 0.02 -0.02 -0.08 0.04 -0.03 135 6 0.02 -0.02 0.03 0.01 -0.04 0.05 0.04 0.01 -0.02 136 1 -0.08 0.09 -0.09 -0.08 0.08 -0.06 0.07 -0.03 0.02 137 6 0.00 0.04 -0.01 0.02 0.02 0.00 0.02 0.02 -0.01 138 1 -0.10 -0.12 0.03 0.01 -0.02 0.00 -0.02 -0.04 0.01 139 6 -0.05 0.01 -0.01 0.00 0.02 -0.05 -0.02 -0.01 0.03 140 1 -0.06 0.01 0.00 -0.05 0.00 0.05 0.04 0.02 -0.06 141 6 0.01 0.00 0.01 0.01 0.03 0.03 0.02 0.00 0.00 142 1 0.07 -0.07 -0.07 0.07 -0.06 -0.03 0.04 -0.02 -0.01 143 6 0.03 0.01 0.02 -0.01 -0.03 -0.04 -0.02 0.00 0.00 144 1 -0.02 -0.03 -0.07 0.04 0.01 0.05 -0.04 -0.01 -0.02 145 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.05 146 1 -0.05 -0.01 -0.05 0.03 0.00 0.02 0.10 0.03 0.09 147 6 -0.02 0.01 0.00 0.01 0.04 0.01 -0.02 -0.03 -0.01 148 1 0.02 -0.06 -0.02 0.08 -0.06 -0.04 -0.09 0.09 0.04 149 6 -0.24 0.00 0.00 0.00 0.01 0.03 0.10 0.00 0.00 150 6 0.12 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 151 1 -0.13 0.00 0.00 0.00 -0.09 0.06 0.03 0.00 0.00 152 1 0.03 0.00 0.00 0.00 0.04 -0.01 -0.05 0.00 0.00 379 380 381 A A A Frequencies -- 1489.0318 1493.4733 1496.2886 Red. masses -- 4.1807 3.3851 8.6722 Frc consts -- 5.4614 4.4485 11.4396 IR Inten -- 2.5783 3.5217 0.1284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 -0.03 0.01 -0.02 -0.04 0.01 -0.01 2 6 0.00 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21 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.08 0.00 0.00 22 6 0.01 -0.01 -0.01 0.04 0.00 0.00 0.04 -0.06 -0.03 23 6 -0.01 -0.01 -0.05 0.05 0.00 -0.01 0.00 0.00 -0.01 24 6 0.00 0.02 0.04 0.00 0.02 0.03 0.04 0.00 0.00 25 6 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.04 0.01 -0.01 26 6 0.02 -0.01 0.06 -0.04 0.00 0.02 0.06 -0.01 0.04 27 6 0.02 0.01 -0.01 -0.03 -0.02 0.02 0.02 0.05 -0.03 28 6 -0.08 0.01 0.00 0.01 0.01 0.00 -0.04 0.05 0.00 29 6 0.01 0.04 0.00 0.03 -0.02 0.00 0.01 -0.04 0.01 30 6 -0.01 0.00 -0.01 0.03 0.00 0.00 0.01 0.03 0.02 31 6 0.03 -0.03 -0.01 -0.02 0.00 0.00 -0.04 -0.03 -0.01 32 6 -0.01 -0.02 -0.07 -0.01 0.00 -0.01 0.01 -0.01 -0.06 33 6 0.02 0.03 0.05 -0.02 0.00 0.00 -0.04 0.01 0.03 34 6 0.01 0.04 -0.05 -0.04 0.01 -0.02 0.06 0.03 -0.06 35 6 -0.03 -0.01 0.06 0.03 0.00 0.03 -0.02 -0.02 0.09 36 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.18 0.00 0.00 37 6 0.02 -0.04 0.04 0.04 0.00 0.00 -0.13 -0.01 0.01 38 6 0.03 -0.01 0.00 0.04 0.02 0.00 0.00 -0.03 0.00 39 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.08 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0.01 -0.06 0.00 0.00 151 1 0.00 0.15 0.11 0.00 -0.04 -0.08 -0.01 0.00 0.00 152 1 0.00 -0.19 0.08 0.00 0.01 0.00 0.04 0.00 0.00 382 383 384 A A A Frequencies -- 1500.4300 1500.8024 1505.8480 Red. masses -- 7.9476 4.1032 7.5453 Frc consts -- 10.5419 5.4453 10.0807 IR Inten -- 5.5699 1.3461 6.0600 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.01 -0.01 0.05 0.05 0.00 0.01 2 6 0.00 -0.02 0.02 -0.04 -0.01 0.00 0.02 0.01 -0.01 3 6 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.02 0.03 -0.02 4 6 -0.07 -0.03 0.00 0.01 -0.03 0.00 0.03 0.05 0.00 5 6 0.02 -0.01 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 6 6 -0.04 -0.03 -0.03 0.01 0.02 0.02 -0.05 0.07 0.05 7 6 0.03 0.02 0.01 -0.01 0.03 0.01 0.02 -0.06 -0.03 8 6 0.01 -0.01 -0.04 -0.01 0.01 0.03 -0.03 0.02 0.06 9 6 -0.03 0.02 0.03 -0.02 -0.03 -0.05 0.09 -0.05 -0.08 10 6 -0.05 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 11 6 0.01 0.00 0.04 0.01 0.00 0.02 -0.01 0.00 -0.01 12 6 0.00 0.05 0.04 0.01 -0.01 -0.01 -0.03 0.02 0.01 13 6 0.00 0.02 0.07 -0.05 -0.01 -0.02 -0.05 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-0.01 -0.04 -0.01 -0.02 -0.04 -0.05 -0.07 144 1 0.01 0.02 0.03 0.04 0.07 0.11 0.10 0.07 0.16 145 6 0.00 0.01 0.07 -0.06 -0.02 -0.05 0.02 0.00 0.00 146 1 -0.03 -0.01 0.03 0.10 0.07 0.25 0.00 0.00 -0.04 147 6 -0.01 -0.07 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 148 1 -0.04 -0.04 0.01 0.02 0.00 -0.02 0.01 -0.02 -0.01 149 6 0.10 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 150 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 1 0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 152 1 0.02 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 385 386 387 A A A Frequencies -- 1506.9037 1509.5575 1510.5576 Red. masses -- 7.2013 7.9862 3.4920 Frc consts -- 9.6346 10.7223 4.6946 IR Inten -- 0.7991 4.0125 83.8400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.03 0.02 -0.04 0.03 -0.01 0.01 2 6 0.01 0.03 -0.02 0.06 0.03 -0.02 0.03 0.02 -0.01 3 6 0.02 -0.03 0.04 -0.05 0.00 0.01 -0.02 0.02 -0.01 4 6 0.07 -0.01 0.00 -0.01 0.14 0.01 0.04 0.03 0.00 5 6 -0.02 0.03 0.00 0.03 -0.08 0.01 0.00 -0.02 0.01 6 6 0.00 0.01 0.01 0.03 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0.04 -0.03 0.00 0.01 100 6 0.02 0.03 -0.04 -0.05 0.00 -0.01 0.02 0.02 -0.01 101 6 -0.01 0.01 0.00 -0.02 -0.03 -0.01 0.03 0.01 0.00 102 6 0.00 0.04 0.03 0.03 0.04 0.02 -0.01 0.00 0.00 103 6 -0.02 0.02 0.08 0.03 0.01 0.02 -0.04 0.01 0.02 104 6 0.00 0.00 -0.05 0.02 0.00 0.01 0.00 0.00 -0.02 105 6 0.03 -0.02 0.00 -0.06 -0.03 0.02 0.01 0.00 0.00 106 6 0.00 0.06 -0.01 -0.04 0.02 0.00 0.03 0.03 0.00 107 6 0.00 0.05 0.03 0.06 0.00 -0.01 -0.02 0.03 0.02 108 6 -0.03 -0.01 0.00 0.05 0.02 0.04 0.00 -0.01 -0.01 109 6 0.04 0.07 0.06 0.01 0.00 0.00 0.00 0.02 0.02 110 1 -0.13 -0.18 -0.13 -0.04 -0.07 -0.06 -0.03 -0.04 -0.02 111 6 0.00 0.03 -0.01 -0.01 0.08 -0.03 0.02 0.01 -0.01 112 1 0.03 -0.03 0.00 0.08 -0.08 0.00 0.01 0.04 -0.01 113 6 -0.03 -0.02 -0.01 -0.02 0.02 0.03 -0.01 -0.01 -0.02 114 1 0.04 -0.09 -0.13 0.04 -0.04 -0.09 -0.04 0.01 0.04 115 6 0.00 -0.04 0.06 -0.02 0.00 -0.01 0.01 -0.01 0.01 116 1 -0.05 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.02 -0.06 117 6 0.01 0.05 -0.07 0.02 0.00 0.00 -0.01 0.00 0.00 118 1 -0.08 -0.06 0.05 0.02 0.00 0.00 0.00 0.00 -0.02 119 6 -0.03 -0.01 -0.01 0.04 -0.05 0.00 0.05 -0.04 0.00 120 1 0.04 -0.15 -0.02 -0.05 0.11 0.00 -0.06 0.17 0.00 121 6 0.04 0.08 0.04 -0.04 0.02 0.00 -0.04 -0.02 -0.02 122 1 -0.13 -0.21 -0.12 -0.01 0.06 0.03 0.05 0.15 0.07 123 6 0.01 0.01 0.06 -0.06 0.02 0.06 0.02 0.00 -0.01 124 1 0.06 -0.02 -0.03 0.09 -0.07 -0.23 -0.01 0.00 0.03 125 6 -0.01 0.00 -0.05 0.06 -0.01 0.03 -0.02 0.00 0.00 126 1 0.04 -0.01 0.03 -0.07 0.02 -0.21 0.01 -0.01 0.05 127 6 0.00 -0.01 0.00 0.01 -0.07 0.03 -0.02 -0.03 0.02 128 1 -0.02 -0.03 0.02 0.09 0.04 -0.04 0.07 0.09 -0.07 129 6 -0.01 0.00 0.05 0.06 0.01 -0.03 0.02 0.00 0.00 130 1 0.04 0.01 -0.03 -0.07 -0.02 0.21 -0.01 -0.01 0.05 131 6 -0.03 0.01 0.01 0.04 0.05 0.00 -0.05 -0.04 0.00 132 1 0.04 0.15 0.02 -0.05 -0.10 0.00 0.07 0.17 0.00 133 6 0.00 0.01 0.00 0.01 0.07 -0.03 0.02 -0.03 0.02 134 1 -0.02 0.03 -0.02 0.09 -0.04 0.04 -0.07 0.09 -0.07 135 6 0.01 -0.05 0.07 0.02 0.00 0.00 0.01 0.00 0.00 136 1 -0.08 0.06 -0.05 0.02 0.00 0.00 0.00 0.00 -0.02 137 6 0.00 -0.03 0.01 -0.01 -0.08 0.03 -0.02 0.01 -0.01 138 1 0.03 0.03 0.00 0.08 0.08 0.00 -0.01 0.04 -0.01 139 6 0.00 0.04 -0.06 -0.02 0.00 0.01 -0.01 -0.01 0.01 140 1 -0.05 0.01 0.01 0.01 0.01 -0.03 0.03 0.02 -0.06 141 6 0.04 -0.07 -0.06 0.01 0.00 0.00 0.00 0.02 0.02 142 1 -0.13 0.18 0.13 -0.04 0.07 0.06 0.03 -0.04 -0.02 143 6 -0.03 0.02 0.01 -0.02 -0.02 -0.03 0.01 -0.01 -0.02 144 1 0.04 0.09 0.13 0.04 0.04 0.09 0.04 0.01 0.04 145 6 0.01 -0.01 -0.06 -0.06 -0.02 -0.06 -0.02 0.00 -0.01 146 1 0.06 0.02 0.03 0.09 0.07 0.23 0.01 0.00 0.03 147 6 0.04 -0.08 -0.04 -0.03 -0.02 0.00 0.04 -0.02 -0.02 148 1 -0.13 0.21 0.12 -0.01 -0.06 -0.03 -0.05 0.15 0.07 149 6 0.06 0.00 0.00 0.10 0.00 0.00 0.00 0.01 0.03 150 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.05 151 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 -0.43 152 1 -0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.38 -0.13 388 389 390 A A A Frequencies -- 1513.1321 1515.6662 1524.0632 Red. masses -- 8.2908 9.3139 5.8272 Frc consts -- 11.1841 12.6063 7.9748 IR Inten -- 12.8289 6.9054 34.5022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.03 -0.01 0.03 0.01 -0.02 0.02 2 6 0.04 -0.01 0.01 0.02 -0.04 0.03 -0.01 -0.01 0.01 3 6 -0.04 0.00 0.00 -0.02 0.02 -0.02 0.03 0.04 -0.05 4 6 -0.10 0.00 0.00 0.08 0.05 0.00 -0.05 -0.02 0.00 5 6 0.01 -0.02 0.00 -0.07 -0.01 0.00 0.01 -0.03 0.00 6 6 -0.13 -0.02 -0.02 0.04 0.00 -0.01 0.03 0.00 0.00 7 6 0.15 -0.01 0.00 -0.04 -0.03 -0.01 -0.03 0.00 0.00 8 6 -0.01 -0.02 -0.06 -0.08 0.00 -0.02 0.04 0.02 0.08 9 6 0.02 0.03 0.06 0.10 0.02 0.04 -0.05 -0.03 -0.05 10 6 0.02 0.00 0.00 -0.07 0.00 0.00 0.00 0.03 -0.05 11 6 -0.03 0.00 0.03 0.11 0.00 0.02 0.00 0.00 -0.02 12 6 0.03 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.03 0.02 13 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 -0.01 0.00 0.00 14 6 0.00 0.01 0.01 0.01 0.00 0.02 0.03 0.00 0.01 15 6 0.09 -0.02 0.04 -0.09 -0.05 0.10 0.06 -0.03 0.06 16 6 -0.01 0.01 -0.02 0.07 0.00 -0.01 -0.04 0.01 -0.02 17 6 0.09 -0.01 0.01 0.01 -0.08 0.06 -0.04 -0.02 0.01 18 6 -0.09 0.05 -0.06 0.01 0.09 -0.11 0.00 0.04 -0.04 19 6 -0.02 0.04 0.00 0.09 0.01 0.00 -0.06 -0.09 -0.01 20 6 0.08 -0.01 0.00 -0.09 0.02 -0.01 0.08 0.04 -0.01 21 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.03 -0.01 22 6 0.04 0.01 0.01 -0.07 -0.03 -0.01 -0.01 0.08 0.03 23 6 -0.01 0.02 0.06 -0.08 0.00 0.02 -0.04 0.02 0.08 24 6 0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 -0.07 25 6 0.09 0.01 -0.01 -0.11 0.01 -0.03 0.00 0.03 -0.05 26 6 -0.03 0.00 -0.03 0.11 0.00 -0.02 0.00 0.00 -0.02 27 6 -0.02 -0.04 0.03 0.01 0.02 -0.02 0.06 0.00 0.00 28 6 -0.03 0.00 0.00 0.02 0.02 0.00 0.03 -0.06 0.00 29 6 0.01 0.05 -0.01 0.03 -0.01 0.00 -0.05 0.04 -0.01 30 6 -0.11 0.02 0.01 0.06 0.04 0.03 -0.03 0.03 0.03 31 6 0.03 -0.01 0.00 -0.06 -0.03 -0.02 0.03 0.02 0.01 32 6 -0.05 -0.01 -0.02 -0.06 -0.01 -0.04 0.04 0.03 0.09 33 6 0.06 0.02 0.04 0.01 0.01 0.02 -0.03 -0.04 -0.07 34 6 0.09 -0.01 0.04 -0.02 -0.05 0.07 0.03 0.02 0.00 35 6 -0.11 0.00 -0.01 0.09 0.01 -0.01 -0.06 0.00 -0.06 36 6 0.06 0.00 0.00 0.10 0.00 0.00 0.00 0.03 -0.02 37 6 -0.09 0.00 0.00 -0.04 0.09 -0.10 0.05 -0.03 0.03 38 6 -0.02 -0.04 0.00 0.09 -0.01 0.00 0.06 -0.09 -0.01 39 6 -0.04 0.00 0.00 -0.07 0.00 0.00 0.00 0.06 -0.01 40 6 -0.13 0.02 0.02 0.04 0.00 0.01 -0.03 0.00 0.00 41 6 0.04 -0.01 -0.01 -0.07 0.03 0.01 0.01 0.08 0.03 42 6 0.01 0.01 0.06 -0.11 0.01 0.05 -0.02 0.02 0.06 43 6 0.02 -0.03 -0.06 0.10 -0.02 -0.04 0.05 -0.03 -0.06 44 6 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.04 0.00 0.02 45 6 0.07 0.00 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.03 46 6 -0.01 -0.01 0.04 -0.04 0.00 -0.02 0.01 0.00 -0.02 47 6 0.07 -0.07 0.05 0.04 -0.02 0.02 0.00 0.02 -0.02 48 6 -0.03 0.02 -0.03 0.00 0.01 -0.02 -0.03 -0.02 0.02 49 6 -0.01 0.01 0.01 0.13 0.10 0.01 -0.01 -0.05 0.00 50 6 0.01 0.03 -0.01 -0.10 -0.05 0.00 0.00 0.05 -0.01 51 6 -0.12 0.01 0.00 -0.05 0.02 0.01 0.01 0.06 0.05 52 6 0.14 -0.04 -0.01 -0.04 -0.08 -0.03 0.00 -0.01 -0.01 53 6 0.08 0.00 0.00 0.11 0.02 0.03 0.00 -0.06 -0.08 54 6 0.09 0.01 -0.04 -0.02 0.05 -0.07 -0.03 0.02 0.00 55 6 0.09 0.01 -0.01 0.01 0.08 -0.06 0.04 -0.02 0.01 56 6 -0.09 0.00 0.00 -0.04 -0.09 0.10 -0.05 -0.03 0.03 57 6 -0.10 0.00 0.00 0.08 -0.05 0.00 0.05 -0.02 0.00 58 6 0.08 0.01 0.00 -0.09 -0.02 0.01 -0.08 0.04 -0.01 59 6 -0.08 0.02 0.01 -0.02 -0.01 0.00 -0.02 0.02 0.01 60 6 0.15 0.01 0.00 -0.04 0.03 0.01 0.03 0.00 0.00 61 6 0.01 -0.01 -0.02 0.05 -0.01 -0.01 -0.02 -0.01 -0.02 62 6 0.04 -0.01 0.00 0.04 0.02 -0.01 -0.02 0.06 0.00 63 6 -0.08 -0.02 -0.01 -0.02 0.01 0.00 0.02 0.02 0.01 64 6 0.01 0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 65 6 0.01 -0.01 -0.06 -0.11 -0.01 -0.05 0.02 0.02 0.06 66 6 0.01 0.01 0.02 0.05 0.01 0.01 0.02 -0.01 -0.02 67 6 0.09 -0.01 0.01 -0.11 -0.01 0.03 0.00 0.03 -0.05 68 6 -0.09 0.00 0.03 0.09 0.01 -0.01 0.01 0.00 0.00 69 6 0.09 -0.05 0.03 0.06 0.02 -0.01 -0.01 0.04 -0.03 70 6 -0.10 0.05 -0.05 -0.04 0.02 -0.03 0.02 -0.06 0.06 71 6 0.01 0.00 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 72 6 -0.03 0.04 -0.01 -0.10 -0.04 0.01 0.01 0.02 0.00 73 6 -0.12 -0.01 0.00 -0.05 -0.02 -0.01 -0.01 0.06 0.05 74 6 0.09 0.00 0.00 0.08 0.00 0.00 0.00 0.00 -0.01 75 6 -0.05 0.01 0.02 -0.06 0.01 0.04 -0.04 0.03 0.09 76 6 0.08 0.00 0.00 0.11 -0.02 -0.03 0.00 -0.06 -0.08 77 6 0.09 0.02 -0.04 -0.09 0.05 -0.10 -0.06 -0.03 0.06 78 6 -0.11 0.00 0.01 0.09 -0.01 0.01 0.06 0.00 -0.06 79 6 0.04 0.01 -0.01 0.02 0.04 -0.03 0.01 -0.01 0.01 80 6 -0.09 -0.05 0.06 0.01 -0.09 0.11 0.00 0.04 -0.04 81 6 0.01 0.02 0.00 -0.07 0.01 0.00 -0.01 -0.03 0.00 82 6 0.09 0.05 -0.03 0.06 -0.02 0.01 0.01 0.04 -0.03 83 6 -0.09 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 0.07 84 6 -0.01 -0.01 -0.01 0.13 -0.10 -0.01 0.01 -0.05 0.00 85 6 -0.03 -0.04 0.01 -0.10 0.04 -0.01 -0.01 0.02 0.00 86 6 -0.11 -0.02 -0.01 0.06 -0.04 -0.03 0.03 0.03 0.03 87 6 0.14 0.04 0.01 -0.04 0.08 0.03 0.00 -0.01 -0.01 88 6 -0.02 0.01 0.03 -0.02 0.01 0.03 0.01 0.00 0.00 89 6 0.06 -0.02 -0.04 0.01 -0.01 -0.02 0.03 -0.04 -0.07 90 6 -0.01 -0.01 0.02 0.07 0.00 0.01 0.04 0.01 -0.02 91 6 0.07 0.07 -0.05 0.04 0.02 -0.02 0.00 0.02 -0.02 92 6 -0.10 -0.05 0.05 -0.04 -0.02 0.03 -0.02 -0.06 0.06 93 6 -0.03 0.00 0.00 0.02 -0.02 0.00 -0.03 -0.06 0.00 94 6 0.01 -0.03 0.01 -0.10 0.05 0.00 0.00 0.05 -0.01 95 6 0.03 0.01 0.00 -0.06 0.03 0.02 -0.03 0.02 0.01 96 6 0.07 0.00 -0.01 0.00 0.01 -0.01 0.02 0.01 -0.03 97 6 -0.09 0.00 -0.03 0.09 -0.01 0.01 -0.01 0.00 0.00 98 6 -0.03 -0.02 0.03 0.00 -0.01 0.02 0.03 -0.02 0.02 99 6 -0.01 0.01 -0.03 -0.03 0.01 -0.03 -0.01 -0.02 0.02 100 6 -0.04 0.00 0.00 -0.02 -0.02 0.02 -0.03 0.04 -0.05 101 6 0.04 0.01 0.00 0.04 -0.02 0.01 0.02 0.06 0.00 102 6 0.01 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 103 6 0.00 0.00 0.01 -0.02 0.00 -0.02 0.04 0.00 0.02 104 6 -0.01 0.01 -0.04 -0.04 0.00 0.02 -0.01 0.00 -0.02 105 6 -0.02 0.04 -0.03 0.01 -0.02 0.02 -0.06 0.00 0.00 106 6 0.01 -0.05 0.01 0.03 0.01 0.00 0.05 0.04 -0.01 107 6 0.03 -0.01 0.00 0.01 0.01 0.01 0.01 0.03 0.02 108 6 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.03 0.00 0.01 109 6 0.00 -0.01 -0.01 -0.02 0.02 0.02 -0.02 -0.03 -0.03 110 1 0.01 0.02 0.00 -0.03 0.00 0.02 0.04 0.06 0.05 111 6 -0.03 -0.04 0.02 -0.01 -0.03 0.01 0.05 -0.09 0.02 112 1 -0.04 -0.04 0.02 -0.04 0.04 0.00 -0.12 0.24 -0.03 113 6 0.00 0.00 0.01 0.02 -0.03 -0.05 0.02 0.01 0.00 114 1 0.02 -0.01 -0.04 -0.07 0.05 0.12 0.00 0.03 0.05 115 6 -0.03 0.02 -0.05 0.03 0.02 -0.01 0.01 -0.01 0.02 116 1 0.08 -0.06 0.17 0.01 0.03 -0.07 -0.05 0.03 -0.10 117 6 0.04 0.01 0.00 -0.04 -0.05 0.05 -0.03 0.00 0.00 118 1 -0.05 -0.11 0.11 0.10 0.13 -0.12 -0.02 0.01 -0.02 119 6 0.03 -0.05 0.00 -0.02 -0.04 -0.01 0.04 -0.04 0.00 120 1 -0.09 0.19 -0.01 -0.03 -0.03 -0.01 -0.05 0.13 0.00 121 6 -0.03 0.00 -0.01 0.03 0.07 0.02 -0.03 -0.01 -0.01 122 1 0.01 0.08 0.03 -0.09 -0.12 -0.07 0.04 0.11 0.04 123 6 0.00 0.00 0.02 0.01 -0.01 -0.05 0.00 -0.01 -0.08 124 1 0.01 -0.01 0.00 -0.07 0.04 0.08 -0.09 0.04 0.07 125 6 -0.01 0.00 -0.04 0.00 0.00 0.03 0.01 0.00 0.08 126 1 0.05 -0.01 0.07 -0.01 0.01 0.01 -0.06 0.02 -0.04 127 6 0.04 0.07 -0.04 0.01 0.02 -0.01 -0.04 0.01 0.01 128 1 -0.09 -0.12 0.10 0.00 0.01 0.00 0.02 0.13 -0.07 129 6 -0.01 0.00 0.04 0.00 0.00 -0.03 -0.01 0.00 0.08 130 1 0.05 0.01 -0.07 -0.01 -0.01 -0.01 0.06 0.02 -0.05 131 6 0.03 0.05 0.00 -0.02 0.04 0.01 -0.04 -0.04 0.00 132 1 -0.09 -0.19 0.01 -0.03 0.03 0.01 0.05 0.13 0.00 133 6 0.04 -0.07 0.04 0.01 -0.02 0.01 0.05 0.01 0.01 134 1 -0.09 0.12 -0.10 0.00 -0.01 0.00 -0.02 0.13 -0.07 135 6 0.04 -0.01 0.00 -0.04 0.05 -0.05 0.03 0.00 0.00 136 1 -0.05 0.11 -0.11 0.10 -0.13 0.12 0.02 0.01 -0.02 137 6 -0.03 0.04 -0.02 -0.01 0.03 -0.01 -0.05 -0.09 0.02 138 1 -0.04 0.04 -0.02 -0.04 -0.04 0.00 0.12 0.24 -0.03 139 6 -0.03 -0.02 0.05 0.03 -0.02 0.01 -0.01 -0.01 0.02 140 1 0.08 0.06 -0.17 0.01 -0.03 0.07 0.05 0.03 -0.10 141 6 0.00 0.01 0.01 -0.02 -0.02 -0.02 0.02 -0.03 -0.03 142 1 0.01 -0.02 0.00 -0.03 0.00 -0.02 -0.04 0.06 0.05 143 6 0.00 0.00 -0.01 0.02 0.03 0.05 -0.02 0.01 0.00 144 1 0.02 0.01 0.04 -0.07 -0.05 -0.12 0.00 0.03 0.05 145 6 0.00 0.00 -0.02 0.01 0.01 0.05 0.00 -0.01 -0.08 146 1 0.01 0.01 0.00 -0.07 -0.04 -0.08 0.09 0.04 0.07 147 6 -0.03 0.00 0.01 0.03 -0.07 -0.02 0.03 -0.01 -0.01 148 1 0.01 -0.08 -0.03 -0.09 0.12 0.07 -0.04 0.11 0.04 149 6 -0.06 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.04 150 6 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.03 151 1 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.26 0.35 152 1 0.10 0.00 0.00 0.10 0.00 0.00 0.00 -0.15 0.03 391 392 393 A A A Frequencies -- 1532.8437 1533.7786 1534.4042 Red. masses -- 5.5459 5.0486 5.9276 Frc consts -- 7.6775 6.9976 8.2226 IR Inten -- 3.6102 29.3054 0.1035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.02 0.04 -0.02 0.05 -0.05 0.01 -0.03 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 3 6 0.08 0.02 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.01 4 6 0.06 0.04 0.00 0.00 -0.07 -0.01 -0.08 0.00 0.00 5 6 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.01 0.00 6 6 0.02 0.03 0.02 -0.02 -0.02 -0.01 -0.09 0.02 0.02 7 6 -0.03 -0.03 -0.01 -0.01 0.04 0.01 0.10 -0.03 -0.01 8 6 0.01 0.01 0.02 -0.01 -0.01 -0.03 0.04 0.00 0.00 9 6 0.00 -0.01 -0.02 0.02 0.00 0.01 0.08 0.01 0.02 10 6 0.06 0.00 0.00 0.00 0.02 -0.05 0.09 0.00 0.00 11 6 -0.03 0.00 -0.02 -0.01 -0.01 0.05 -0.03 0.00 0.03 12 6 0.02 0.02 0.02 0.01 -0.01 -0.02 -0.05 -0.01 -0.01 13 6 -0.01 0.00 -0.01 0.04 -0.01 -0.01 -0.01 0.00 0.00 14 6 0.04 -0.02 -0.04 -0.05 0.03 0.05 0.07 -0.01 -0.02 15 6 0.08 0.00 -0.01 0.05 0.00 0.01 0.04 0.01 -0.02 16 6 0.00 0.00 0.01 -0.03 0.00 -0.02 0.01 0.00 -0.01 17 6 0.07 -0.02 0.01 0.03 -0.03 0.02 -0.01 0.03 -0.02 18 6 -0.09 0.02 -0.01 -0.03 0.02 -0.02 0.01 -0.01 0.02 19 6 -0.06 0.02 0.00 0.00 -0.07 0.00 0.01 0.04 0.00 20 6 -0.04 -0.03 0.00 0.00 0.07 -0.01 0.07 -0.02 0.00 21 6 -0.06 0.00 0.00 0.00 -0.02 -0.02 0.11 0.00 0.00 22 6 0.03 -0.04 -0.02 0.02 0.05 0.02 -0.04 0.00 0.00 23 6 0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.04 0.00 0.00 24 6 -0.01 0.00 0.00 0.00 0.01 0.03 -0.11 0.00 0.00 25 6 -0.02 0.01 -0.02 -0.01 0.02 -0.04 -0.06 -0.01 0.01 26 6 -0.03 0.00 0.01 0.01 -0.01 0.05 -0.03 0.00 -0.04 27 6 0.09 0.03 -0.02 -0.05 -0.02 0.01 0.04 0.02 -0.01 28 6 -0.02 -0.02 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 29 6 -0.05 0.02 0.00 0.00 -0.03 0.00 0.02 -0.02 0.01 30 6 -0.03 0.04 0.03 -0.02 -0.04 -0.03 0.06 -0.01 0.00 31 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 32 6 0.00 0.01 0.02 0.05 -0.01 -0.02 0.06 0.00 0.01 33 6 -0.01 -0.02 -0.03 -0.02 0.02 0.04 -0.06 -0.01 -0.01 34 6 0.00 -0.01 0.01 0.03 0.01 -0.02 0.01 0.02 -0.03 35 6 -0.07 0.00 0.01 -0.05 0.00 0.02 -0.04 -0.01 0.02 36 6 -0.09 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 37 6 0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.03 0.04 38 6 -0.06 -0.02 0.00 0.00 -0.07 0.00 0.01 -0.04 0.00 39 6 0.11 0.00 0.00 0.00 0.06 -0.01 -0.07 0.00 0.00 40 6 0.02 -0.03 -0.02 0.02 -0.02 -0.02 -0.08 -0.02 -0.02 41 6 0.03 0.04 0.02 -0.02 0.05 0.02 -0.04 0.00 0.00 42 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.10 0.01 0.02 43 6 0.00 0.01 0.02 -0.02 0.00 0.01 0.08 -0.01 -0.02 44 6 -0.01 0.00 0.02 -0.02 0.01 0.01 0.11 -0.01 -0.04 45 6 0.03 0.00 0.00 -0.05 0.01 -0.02 0.00 0.00 0.00 46 6 -0.08 0.00 -0.05 0.07 0.00 0.03 -0.07 0.00 -0.01 47 6 -0.06 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.01 48 6 -0.02 0.00 0.00 0.03 -0.01 0.01 -0.01 0.01 -0.01 49 6 -0.05 0.01 0.00 -0.06 -0.07 0.00 0.01 0.02 0.00 50 6 0.07 0.02 0.00 0.04 0.02 0.00 -0.01 -0.02 0.00 51 6 -0.02 0.03 0.03 -0.03 -0.01 -0.01 -0.01 0.01 0.01 52 6 0.04 -0.04 -0.02 0.05 0.05 0.02 -0.05 0.00 0.00 53 6 0.06 -0.02 -0.03 -0.05 0.00 -0.01 0.02 0.01 0.01 54 6 0.00 0.01 -0.01 -0.03 0.01 -0.02 0.01 -0.02 0.04 55 6 0.07 0.02 -0.01 -0.03 -0.03 0.02 -0.01 -0.03 0.02 56 6 0.03 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.04 -0.04 57 6 0.06 -0.04 0.00 0.00 -0.07 -0.01 -0.08 0.00 0.00 58 6 -0.04 0.03 0.00 0.00 0.07 -0.01 0.07 0.02 0.00 59 6 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 0.01 0.01 60 6 -0.03 0.03 0.01 0.01 0.04 0.01 0.10 0.03 0.01 61 6 0.01 -0.01 -0.02 -0.02 -0.02 -0.04 -0.01 0.00 0.00 62 6 -0.08 0.04 0.00 0.03 0.00 -0.01 0.06 0.00 0.00 63 6 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.01 -0.01 -0.01 64 6 0.05 0.01 0.00 -0.01 0.00 0.00 -0.11 -0.04 -0.02 65 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.10 -0.01 -0.02 66 6 0.01 0.01 0.02 0.02 -0.02 -0.04 -0.01 0.00 0.00 67 6 -0.02 -0.01 0.02 0.01 0.02 -0.04 -0.06 0.00 -0.01 68 6 0.02 0.00 -0.01 0.01 -0.01 0.03 0.08 0.00 0.00 69 6 0.03 -0.02 0.01 0.00 -0.04 0.02 0.02 0.03 -0.01 70 6 0.05 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.02 0.02 71 6 0.06 0.00 0.00 0.00 -0.11 -0.01 -0.02 0.00 0.00 72 6 -0.02 -0.01 0.00 0.04 0.08 -0.02 0.01 -0.03 0.01 73 6 -0.02 -0.04 -0.03 0.03 -0.01 -0.01 -0.02 -0.01 -0.01 74 6 0.00 0.00 0.00 0.00 0.05 0.02 0.05 0.00 0.00 75 6 0.00 -0.01 -0.02 -0.05 -0.01 -0.02 0.06 0.00 -0.01 76 6 0.06 0.02 0.03 0.05 0.00 -0.01 0.02 -0.01 -0.01 77 6 0.08 0.00 0.01 -0.05 0.00 0.01 0.04 -0.01 0.03 78 6 -0.07 0.00 -0.01 0.05 0.00 0.02 -0.04 0.01 -0.02 79 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 80 6 -0.09 -0.02 0.01 0.03 0.02 -0.02 0.01 0.01 -0.02 81 6 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 -0.01 0.00 82 6 0.03 0.02 -0.01 0.00 -0.04 0.02 0.02 -0.03 0.02 83 6 -0.08 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 84 6 -0.05 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.03 0.00 85 6 -0.02 0.01 0.00 -0.04 0.08 -0.02 0.01 0.03 -0.01 86 6 -0.04 -0.04 -0.03 0.02 -0.04 -0.03 0.05 0.01 0.00 87 6 0.04 0.04 0.02 -0.05 0.05 0.02 -0.04 0.00 0.00 88 6 -0.01 0.00 0.01 -0.04 -0.01 -0.01 -0.01 0.00 0.00 89 6 -0.01 0.02 0.03 0.02 0.02 0.04 -0.06 0.01 0.01 90 6 0.00 0.00 -0.01 0.03 0.00 -0.02 0.01 0.00 0.01 91 6 -0.06 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.01 92 6 0.04 0.00 0.01 0.00 -0.01 0.01 0.02 0.02 -0.02 93 6 -0.02 0.02 0.00 0.00 0.03 0.00 -0.01 0.01 0.00 94 6 0.07 -0.02 0.00 -0.04 0.02 0.00 -0.01 0.02 0.00 95 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 96 6 0.03 0.00 0.00 0.05 0.01 -0.02 0.00 0.00 -0.01 97 6 0.02 0.00 0.01 -0.01 -0.01 0.03 0.08 0.00 0.00 98 6 -0.02 0.00 0.00 -0.03 -0.01 0.01 -0.01 -0.01 0.01 99 6 -0.07 -0.01 0.02 -0.04 -0.02 0.05 -0.05 -0.01 0.03 100 6 0.08 -0.02 0.02 0.01 -0.01 0.00 -0.02 0.01 -0.01 101 6 -0.08 -0.04 0.00 -0.03 0.00 -0.01 0.06 0.00 0.00 102 6 0.05 0.00 0.00 0.01 0.00 0.00 -0.11 0.04 0.02 103 6 -0.01 0.00 -0.02 0.02 0.01 0.01 0.11 0.01 0.04 104 6 -0.08 0.00 0.05 -0.07 0.00 0.03 -0.07 0.00 0.01 105 6 0.09 -0.03 0.02 0.05 -0.02 0.01 0.04 -0.02 0.01 106 6 -0.05 -0.02 0.00 0.00 -0.03 0.00 0.02 0.02 -0.01 107 6 0.02 -0.02 -0.02 -0.01 -0.01 -0.02 -0.06 0.01 0.01 108 6 0.04 0.02 0.04 0.05 0.03 0.05 0.07 0.01 0.02 109 6 -0.03 -0.04 -0.03 0.00 0.04 0.04 0.10 0.05 0.03 110 1 0.02 0.05 0.04 -0.04 -0.03 0.00 -0.06 -0.20 -0.16 111 6 0.07 -0.04 0.00 -0.01 -0.06 0.02 -0.04 0.03 0.00 112 1 -0.05 0.20 -0.04 -0.06 0.03 0.01 0.00 -0.06 0.01 113 6 0.02 0.01 0.01 0.02 -0.04 -0.06 -0.10 0.03 0.06 114 1 -0.01 0.04 0.06 -0.05 0.02 0.07 0.07 -0.13 -0.24 115 6 0.08 -0.01 0.05 -0.06 0.00 -0.03 0.05 -0.01 0.03 116 1 -0.06 0.08 -0.22 0.03 -0.05 0.13 -0.01 0.04 -0.09 117 6 -0.08 -0.04 0.04 0.05 0.03 -0.03 -0.04 -0.02 0.01 118 1 0.06 0.15 -0.16 -0.06 -0.12 0.12 0.04 0.09 -0.10 119 6 0.04 -0.05 0.00 -0.02 0.09 0.01 -0.03 0.02 0.00 120 1 -0.04 0.12 0.00 0.09 -0.10 0.02 0.04 -0.13 0.00 121 6 -0.03 0.00 -0.01 0.00 -0.07 -0.02 0.04 0.02 0.01 122 1 0.03 0.11 0.05 0.05 0.01 0.03 -0.02 -0.08 -0.04 123 6 -0.05 0.01 0.03 0.05 -0.01 -0.01 -0.06 0.01 0.04 124 1 0.06 -0.05 -0.18 -0.03 0.04 0.16 0.04 -0.04 -0.14 125 6 0.06 -0.01 0.04 -0.06 0.01 -0.08 0.05 -0.01 0.03 126 1 -0.03 0.01 -0.13 0.10 -0.04 0.22 -0.05 0.02 -0.16 127 6 -0.08 -0.04 0.03 0.02 0.07 -0.04 0.03 0.00 -0.01 128 1 0.05 0.17 -0.11 -0.07 -0.07 0.07 -0.03 -0.09 0.06 129 6 0.06 0.01 -0.04 0.06 0.01 -0.08 0.05 0.01 -0.03 130 1 -0.03 -0.01 0.13 -0.10 -0.04 0.22 -0.05 -0.02 0.17 131 6 0.04 0.05 0.00 0.02 0.09 0.01 -0.03 -0.02 0.00 132 1 -0.04 -0.11 0.00 -0.09 -0.10 0.02 0.04 0.13 0.00 133 6 -0.08 0.04 -0.03 -0.02 0.07 -0.04 0.02 0.00 0.01 134 1 0.05 -0.17 0.11 0.07 -0.07 0.07 -0.03 0.09 -0.06 135 6 -0.08 0.04 -0.04 -0.05 0.03 -0.03 -0.04 0.01 -0.01 136 1 0.06 -0.15 0.15 0.06 -0.12 0.12 0.04 -0.09 0.10 137 6 0.07 0.04 0.00 0.01 -0.06 0.02 -0.04 -0.03 0.00 138 1 -0.05 -0.20 0.04 0.06 0.03 0.01 0.00 0.06 -0.01 139 6 0.08 0.01 -0.05 0.06 0.00 -0.03 0.05 0.01 -0.04 140 1 -0.07 -0.08 0.22 -0.03 -0.05 0.13 -0.02 -0.04 0.09 141 6 -0.03 0.04 0.03 0.00 0.04 0.04 0.10 -0.05 -0.03 142 1 0.02 -0.05 -0.04 0.04 -0.03 0.00 -0.06 0.21 0.16 143 6 0.02 -0.01 -0.01 -0.02 -0.04 -0.06 -0.10 -0.03 -0.06 144 1 -0.01 -0.04 -0.06 0.05 0.02 0.07 0.07 0.13 0.24 145 6 -0.05 -0.01 -0.03 -0.05 -0.01 -0.01 -0.06 -0.01 -0.04 146 1 0.06 0.05 0.18 0.03 0.04 0.16 0.04 0.04 0.14 147 6 -0.03 0.00 0.00 0.00 -0.07 -0.02 0.04 -0.03 -0.02 148 1 0.03 -0.11 -0.05 -0.05 0.01 0.02 -0.02 0.09 0.04 149 6 -0.07 0.00 0.00 0.00 0.01 0.02 -0.06 0.00 0.00 150 6 0.04 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.00 151 1 -0.04 0.00 0.00 0.00 -0.35 -0.24 -0.04 0.01 0.00 152 1 0.03 0.00 0.00 0.00 0.27 -0.08 0.00 -0.01 0.00 394 395 396 A A A Frequencies -- 1534.5827 1537.0072 1537.7421 Red. masses -- 5.4749 6.6738 7.3438 Frc consts -- 7.5964 9.2891 10.2314 IR Inten -- 2.7093 23.7241 2.8551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.01 0.00 0.00 -0.08 0.01 -0.03 2 6 -0.02 -0.03 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.01 -0.01 0.07 0.00 -0.01 0.04 0.00 0.00 4 6 0.02 0.00 0.00 0.01 -0.02 0.00 0.03 0.01 0.00 5 6 -0.01 0.04 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 6 6 -0.01 0.04 0.03 -0.10 0.03 0.02 0.02 0.00 0.00 7 6 -0.01 -0.04 -0.02 0.06 0.00 0.00 -0.03 -0.01 -0.01 8 6 0.01 -0.01 -0.04 -0.05 0.00 -0.03 -0.01 -0.01 -0.03 9 6 -0.01 -0.01 -0.02 0.07 -0.01 -0.02 -0.06 0.00 0.00 10 6 0.00 0.04 -0.11 0.00 0.00 0.00 -0.08 0.00 0.00 11 6 -0.05 -0.01 0.08 -0.05 0.00 0.02 0.02 0.00 0.01 12 6 -0.02 -0.04 -0.03 0.08 0.01 0.01 -0.12 -0.02 -0.02 13 6 -0.01 0.00 0.00 0.03 -0.01 -0.04 -0.01 0.00 0.01 14 6 0.03 0.00 -0.01 -0.05 0.00 0.01 0.10 -0.02 -0.03 15 6 0.02 0.02 -0.05 -0.01 -0.01 0.01 0.06 0.01 -0.02 16 6 0.03 0.00 0.01 0.01 0.00 0.05 0.01 0.00 -0.01 17 6 0.01 0.01 -0.01 0.06 -0.07 0.04 0.02 0.00 0.00 18 6 0.01 -0.01 0.02 -0.03 0.05 -0.05 -0.04 0.00 0.00 19 6 0.00 0.02 0.00 0.00 0.06 0.01 -0.05 0.00 0.00 20 6 0.00 0.01 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.05 0.04 0.00 0.07 0.05 -0.06 0.00 0.00 22 6 0.01 -0.04 -0.02 0.07 -0.07 -0.03 0.04 -0.01 -0.01 23 6 -0.01 -0.01 -0.04 0.05 0.00 -0.03 -0.01 0.01 0.03 24 6 0.00 -0.01 -0.01 0.00 0.00 0.02 0.06 0.00 0.00 25 6 -0.06 0.03 -0.07 -0.07 -0.02 0.03 0.07 -0.01 0.02 26 6 0.05 -0.01 0.08 0.05 0.00 0.02 0.02 0.00 -0.01 27 6 0.02 0.03 -0.01 0.01 0.04 -0.03 -0.08 -0.01 0.01 28 6 -0.03 0.01 0.00 0.00 0.02 0.00 -0.02 -0.02 0.00 29 6 0.02 -0.04 0.01 -0.03 0.01 0.00 0.12 -0.02 0.01 30 6 -0.07 0.01 0.01 -0.03 0.05 0.04 0.10 0.01 0.01 31 6 0.03 0.04 0.02 -0.05 -0.02 -0.01 0.02 -0.01 -0.01 32 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.06 0.01 0.01 33 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.09 -0.02 -0.03 34 6 0.00 0.03 -0.07 0.00 -0.04 0.05 -0.02 0.01 -0.02 35 6 -0.02 -0.01 0.05 0.01 0.00 0.02 -0.05 -0.01 0.03 36 6 0.00 0.02 -0.01 0.00 -0.08 0.05 -0.07 0.00 0.00 37 6 -0.01 -0.04 0.04 -0.05 0.07 -0.08 0.03 -0.02 0.02 38 6 0.00 0.02 0.00 0.00 0.06 0.01 -0.05 0.00 0.00 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 0.00 0.00 40 6 0.00 0.04 0.03 0.10 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0.00 -0.35 -0.20 0.00 -0.22 -0.21 -0.06 0.00 0.00 152 1 0.00 0.29 -0.09 0.00 0.26 -0.08 0.02 0.00 0.00 397 398 399 A A A Frequencies -- 1543.1150 1546.8118 1548.3290 Red. masses -- 5.8743 4.0931 4.1113 Frc consts -- 8.2414 5.7700 5.8071 IR Inten -- 12.7417 0.6090 9.8277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.07 -0.02 0.04 -0.04 0.02 -0.04 2 6 0.04 0.03 -0.02 0.01 0.03 -0.01 0.05 0.00 0.00 3 6 -0.04 -0.05 0.05 -0.02 0.01 -0.01 -0.07 -0.04 0.05 4 6 0.01 -0.04 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 5 6 -0.04 -0.01 0.01 0.02 -0.03 0.01 -0.05 0.02 0.00 6 6 -0.02 -0.06 -0.05 0.03 -0.01 -0.01 0.00 0.02 0.01 7 6 0.00 0.03 0.01 0.00 0.02 0.01 0.02 0.00 0.00 8 6 0.00 -0.03 -0.10 -0.01 0.00 0.01 0.03 0.01 0.02 9 6 0.01 0.04 0.08 0.01 0.01 0.01 -0.02 -0.02 -0.03 10 6 0.00 0.02 -0.06 0.00 0.00 -0.01 0.00 -0.01 0.02 11 6 0.00 -0.01 0.08 0.03 0.00 0.00 -0.02 0.00 -0.02 12 6 0.00 -0.01 0.00 -0.08 -0.06 -0.05 -0.01 0.01 0.01 13 6 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.05 0.01 0.03 14 6 0.03 -0.01 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-0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 90 6 -0.02 0.00 0.02 0.05 0.00 -0.03 -0.03 0.00 -0.02 91 6 0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.03 -0.02 92 6 -0.01 -0.03 0.03 0.00 0.00 0.00 -0.02 -0.01 0.01 93 6 0.01 -0.03 0.00 0.05 0.01 0.00 -0.02 -0.02 0.00 94 6 0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.02 0.02 0.00 95 6 0.00 0.02 0.00 -0.06 0.02 0.01 -0.01 0.03 0.01 96 6 -0.01 -0.01 0.03 -0.05 -0.01 0.02 0.00 0.01 -0.02 97 6 0.03 0.00 0.04 0.01 0.00 -0.02 0.01 0.00 -0.01 98 6 -0.01 0.02 -0.03 0.05 0.00 0.00 0.04 -0.03 0.03 99 6 0.01 0.02 -0.04 -0.07 -0.02 0.04 0.04 0.02 -0.04 100 6 0.04 -0.05 0.05 0.02 0.01 -0.01 0.07 -0.04 0.05 101 6 -0.05 -0.03 -0.01 0.03 0.01 0.00 -0.06 -0.08 -0.01 102 6 -0.02 0.01 0.00 -0.05 0.03 0.01 -0.04 0.07 0.03 103 6 0.01 0.02 0.04 0.01 0.01 0.04 0.07 0.01 0.06 104 6 0.00 0.01 -0.02 0.07 0.01 -0.07 0.00 0.00 -0.04 105 6 0.00 -0.01 0.01 -0.06 0.06 -0.03 -0.05 0.03 -0.02 106 6 -0.02 0.02 0.00 -0.06 -0.08 0.02 0.04 -0.01 0.00 107 6 0.00 -0.01 0.00 0.08 -0.06 -0.05 0.01 0.01 0.01 108 6 -0.03 -0.01 -0.01 0.03 0.03 0.05 -0.06 -0.02 -0.04 109 6 -0.01 0.06 0.06 -0.04 -0.03 -0.02 -0.06 -0.05 -0.03 110 1 -0.07 -0.04 0.01 0.03 0.08 0.06 0.09 0.19 0.13 111 6 -0.04 -0.03 0.02 0.01 -0.03 0.01 -0.07 0.07 -0.01 112 1 -0.02 -0.07 0.03 -0.01 0.02 0.00 0.09 -0.25 0.03 113 6 0.03 -0.07 -0.10 0.03 0.00 -0.02 0.06 -0.01 -0.03 114 1 -0.13 0.06 0.17 -0.05 0.06 0.11 -0.04 0.08 0.15 115 6 0.01 -0.03 0.07 0.07 -0.02 0.06 0.02 0.01 0.00 116 1 -0.08 0.01 -0.09 -0.08 0.07 -0.21 -0.03 0.04 -0.09 117 6 0.01 0.04 -0.06 -0.06 -0.03 0.02 -0.04 -0.04 0.04 118 1 -0.08 -0.07 0.04 0.07 0.15 -0.16 0.05 0.09 -0.08 119 6 0.00 -0.08 -0.01 -0.07 0.05 -0.01 0.02 0.00 0.00 120 1 -0.09 0.08 -0.02 0.08 -0.25 0.00 0.02 0.00 0.00 121 6 0.01 0.08 0.03 0.08 0.06 0.03 -0.01 -0.01 -0.01 122 1 -0.08 -0.07 -0.06 -0.09 -0.23 -0.12 0.03 0.06 0.03 123 6 -0.02 0.00 -0.01 0.05 -0.01 -0.03 -0.05 0.02 0.07 124 1 -0.01 0.00 -0.04 -0.07 0.06 0.18 0.07 -0.06 -0.16 125 6 0.03 -0.01 0.05 -0.06 0.01 -0.05 0.04 -0.01 0.00 126 1 -0.08 0.03 -0.14 0.05 -0.03 0.17 -0.02 0.01 -0.13 127 6 0.05 0.09 -0.06 0.00 0.01 -0.01 0.07 0.03 -0.03 128 1 -0.13 -0.18 0.15 0.01 0.03 -0.02 -0.06 -0.17 0.12 129 6 -0.03 -0.01 0.05 0.06 0.01 -0.05 -0.04 -0.01 0.00 130 1 0.08 0.03 -0.14 -0.05 -0.03 0.17 0.02 0.01 -0.13 131 6 0.00 -0.08 -0.01 0.07 0.05 -0.01 -0.02 0.00 0.00 132 1 0.09 0.08 -0.02 -0.08 -0.25 0.00 -0.02 0.00 0.00 133 6 -0.05 0.09 -0.06 0.00 0.01 -0.01 -0.07 0.03 -0.03 134 1 0.13 -0.18 0.15 -0.01 0.03 -0.02 0.06 -0.17 0.12 135 6 -0.01 0.04 -0.06 0.06 -0.03 0.02 0.04 -0.04 0.04 136 1 0.08 -0.07 0.04 -0.07 0.15 -0.16 -0.05 0.09 -0.08 137 6 0.04 -0.03 0.02 -0.01 -0.03 0.01 0.07 0.07 -0.01 138 1 0.02 -0.07 0.03 0.01 0.02 0.00 -0.09 -0.25 0.03 139 6 -0.01 -0.03 0.07 -0.07 -0.02 0.06 -0.02 0.01 0.00 140 1 0.08 0.01 -0.09 0.08 0.07 -0.22 0.03 0.04 -0.10 141 6 0.01 0.06 0.06 0.04 -0.03 -0.02 0.06 -0.05 -0.04 142 1 0.07 -0.04 0.01 -0.03 0.08 0.06 -0.09 0.19 0.13 143 6 -0.03 -0.07 -0.10 -0.03 0.00 -0.02 -0.06 -0.01 -0.03 144 1 0.13 0.06 0.17 0.05 0.06 0.11 0.04 0.08 0.15 145 6 0.02 0.00 -0.01 -0.05 -0.01 -0.03 0.05 0.02 0.07 146 1 0.01 0.00 -0.04 0.07 0.06 0.18 -0.07 -0.06 -0.16 147 6 -0.01 0.08 0.03 -0.08 0.06 0.03 0.01 -0.01 -0.01 148 1 0.08 -0.07 -0.06 0.09 -0.23 -0.12 -0.03 0.06 0.03 149 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 150 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.03 151 1 0.00 0.25 0.18 0.00 0.00 -0.04 0.00 -0.24 -0.16 152 1 0.00 -0.13 0.03 0.00 0.01 0.00 0.00 0.18 -0.05 400 401 402 A A A Frequencies -- 1548.8887 1549.8377 1557.8165 Red. masses -- 4.2487 4.2753 8.2195 Frc consts -- 6.0054 6.0505 11.7524 IR Inten -- 0.1225 1.2933 14.7957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.06 0.03 -0.07 -0.02 0.01 -0.01 2 6 -0.05 -0.03 0.02 0.03 0.00 0.00 -0.03 -0.07 0.04 3 6 0.07 0.04 -0.05 -0.02 -0.04 0.05 -0.01 0.03 -0.02 4 6 -0.01 0.02 0.00 0.03 -0.03 0.00 0.03 -0.02 0.00 5 6 0.03 0.00 0.00 -0.05 0.03 -0.01 -0.01 0.07 -0.02 6 6 0.02 0.01 0.01 0.00 0.02 0.02 0.07 0.00 0.00 7 6 -0.03 -0.03 -0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 8 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.09 0.00 -0.01 9 6 -0.01 0.00 0.00 0.01 -0.02 -0.02 -0.10 0.00 0.01 10 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 11 6 0.02 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 -0.01 12 6 0.04 0.02 0.02 0.05 0.06 0.05 -0.01 -0.02 -0.01 13 6 0.03 -0.01 -0.04 -0.05 0.01 0.01 -0.05 0.01 0.01 14 6 -0.03 0.01 0.02 0.05 -0.04 -0.07 0.02 -0.01 -0.02 15 6 0.02 0.00 0.00 -0.03 0.01 -0.03 -0.11 -0.01 0.01 16 6 0.00 0.00 0.02 0.05 -0.01 0.03 0.06 0.00 0.01 17 6 0.01 -0.02 0.01 0.02 -0.02 0.01 -0.09 -0.02 0.01 18 6 0.00 0.03 -0.03 -0.02 -0.01 0.01 0.10 0.01 -0.01 19 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 20 6 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.01 0.03 -0.01 21 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 22 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.07 0.02 0.01 23 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.09 0.00 0.01 24 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 25 6 -0.03 0.00 -0.01 -0.02 -0.01 0.02 0.07 0.00 -0.01 26 6 0.02 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 0.01 27 6 -0.06 -0.06 0.03 -0.02 -0.04 0.02 0.02 -0.03 0.03 28 6 0.01 0.02 0.00 0.05 -0.03 0.00 -0.03 -0.06 -0.01 29 6 -0.01 0.03 -0.01 -0.06 0.08 -0.02 0.02 0.05 0.00 30 6 0.03 0.01 0.01 0.03 0.02 0.02 -0.08 0.01 0.01 31 6 -0.04 -0.03 -0.01 -0.05 -0.01 -0.01 0.03 0.04 0.02 32 6 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.11 0.00 -0.01 33 6 -0.03 0.01 0.02 0.02 -0.02 -0.03 0.09 0.00 -0.01 34 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.00 35 6 -0.03 0.00 0.02 0.02 0.00 0.01 0.13 0.01 0.01 36 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 37 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.04 0.04 -0.04 38 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 39 6 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 6 0.02 -0.01 -0.01 0.00 -0.02 -0.02 0.07 0.00 0.00 41 6 0.01 0.01 0.00 0.01 0.01 0.01 -0.07 -0.02 -0.01 42 6 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.10 0.00 0.02 43 6 -0.01 0.00 0.00 0.01 0.02 0.02 -0.10 0.00 -0.01 44 6 0.05 -0.02 -0.08 -0.03 0.00 0.00 0.06 -0.01 -0.04 45 6 -0.04 0.00 -0.01 -0.05 0.01 -0.04 0.05 -0.02 0.05 46 6 0.05 -0.01 0.08 0.05 0.00 0.04 -0.03 0.00 -0.01 47 6 -0.03 -0.02 0.02 -0.01 -0.01 0.01 0.00 -0.05 0.03 48 6 0.05 0.02 -0.02 0.02 -0.01 0.01 -0.02 0.05 -0.05 49 6 0.01 0.03 0.00 0.02 -0.02 0.00 -0.02 -0.01 0.00 50 6 0.00 0.00 0.00 -0.03 0.04 -0.01 0.01 0.05 -0.01 51 6 0.00 0.01 0.01 0.02 0.00 0.00 -0.06 -0.01 -0.01 52 6 -0.02 -0.03 -0.01 -0.02 0.00 0.00 0.08 -0.01 0.00 53 6 0.01 0.00 0.01 0.01 0.00 0.00 0.08 0.00 0.00 54 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 0.00 55 6 0.01 0.02 -0.01 0.02 0.02 -0.01 -0.09 0.02 -0.02 56 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.04 0.04 57 6 -0.01 -0.02 0.00 0.03 0.03 0.00 0.03 0.02 0.00 58 6 0.00 -0.01 0.00 -0.02 -0.03 0.01 -0.01 -0.03 0.01 59 6 0.05 -0.02 -0.01 0.01 -0.02 -0.02 0.07 0.01 0.02 60 6 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.05 -0.01 0.00 61 6 -0.04 -0.01 -0.02 0.02 0.02 0.03 -0.08 -0.01 -0.03 62 6 -0.05 0.08 0.01 0.06 -0.05 0.00 0.01 -0.03 0.01 63 6 0.05 0.02 0.01 0.01 0.02 0.02 0.07 -0.01 -0.02 64 6 -0.05 -0.08 -0.03 -0.01 0.01 0.00 -0.06 -0.01 0.00 65 6 0.02 -0.01 -0.03 -0.02 0.01 0.01 0.10 0.00 -0.02 66 6 -0.04 0.01 0.02 0.02 -0.02 -0.03 -0.08 0.01 0.03 67 6 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.07 0.00 0.01 68 6 0.03 0.00 0.02 0.03 0.00 0.03 -0.08 0.00 0.00 69 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.02 70 6 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.02 -0.02 71 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 72 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 73 6 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.06 0.01 0.01 74 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 75 6 0.02 0.00 0.02 -0.02 0.00 0.00 -0.11 0.00 0.01 76 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.08 0.00 0.00 77 6 0.02 0.00 0.00 -0.03 -0.01 0.03 -0.11 0.01 -0.01 78 6 -0.03 0.00 -0.02 0.02 0.00 -0.01 0.13 -0.01 -0.01 79 6 -0.05 0.03 -0.02 0.02 0.00 0.00 -0.03 0.07 -0.04 80 6 0.00 -0.03 0.03 -0.02 0.01 -0.01 0.10 -0.01 0.01 81 6 0.03 0.00 0.00 -0.05 -0.03 0.01 -0.01 -0.07 0.02 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.02 83 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 84 6 0.01 -0.03 0.00 0.02 0.02 0.00 -0.02 0.01 0.00 85 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.01 86 6 0.03 -0.01 -0.01 0.03 -0.02 -0.02 -0.08 -0.01 -0.01 87 6 -0.02 0.03 0.01 -0.02 0.00 0.00 0.08 0.01 0.00 88 6 0.03 0.01 0.04 -0.05 -0.01 -0.01 -0.05 -0.01 -0.01 89 6 -0.03 -0.01 -0.02 0.02 0.02 0.03 0.09 0.00 0.01 90 6 0.00 0.00 -0.02 0.05 0.01 -0.03 0.06 0.00 -0.01 91 6 -0.03 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.05 -0.03 92 6 0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.02 0.02 93 6 0.01 -0.02 0.00 0.05 0.03 0.00 -0.03 0.06 0.01 94 6 0.00 0.00 0.00 -0.03 -0.04 0.01 0.01 -0.05 0.01 95 6 -0.04 0.03 0.01 -0.05 0.01 0.01 0.03 -0.04 -0.02 96 6 -0.04 0.00 0.01 -0.04 -0.01 0.04 0.05 0.02 -0.05 97 6 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.08 0.00 0.00 98 6 0.05 -0.02 0.02 0.02 0.01 -0.01 -0.02 -0.05 0.05 99 6 -0.02 0.01 -0.02 -0.06 -0.03 0.07 -0.02 -0.01 0.01 100 6 0.07 -0.04 0.05 -0.02 0.04 -0.05 -0.01 -0.03 0.02 101 6 -0.05 -0.08 -0.01 0.06 0.05 0.00 0.01 0.03 -0.01 102 6 -0.05 0.08 0.03 -0.01 -0.01 0.00 -0.06 0.02 0.00 103 6 0.05 0.02 0.08 -0.03 0.00 0.00 0.06 0.01 0.04 104 6 0.04 0.01 -0.08 0.05 0.00 -0.04 -0.03 0.00 0.01 105 6 -0.06 0.06 -0.03 -0.02 0.04 -0.02 0.02 0.03 -0.03 106 6 -0.01 -0.03 0.01 -0.06 -0.08 0.02 0.02 -0.05 0.00 107 6 0.04 -0.02 -0.02 0.05 -0.06 -0.05 -0.01 0.02 0.01 108 6 -0.03 -0.01 -0.02 0.05 0.04 0.07 0.02 0.01 0.02 109 6 0.06 0.05 0.03 0.00 0.02 0.02 0.04 0.00 -0.01 110 1 -0.09 -0.19 -0.14 -0.01 0.01 0.02 0.02 -0.04 -0.05 111 6 0.06 -0.05 0.00 -0.05 0.05 -0.01 -0.02 0.11 -0.03 112 1 -0.08 0.24 -0.04 0.06 -0.16 0.02 0.11 -0.12 -0.01 113 6 -0.06 0.02 0.04 0.02 -0.02 -0.03 -0.05 0.03 0.06 114 1 0.08 -0.10 -0.20 -0.02 0.01 0.03 0.06 -0.06 -0.14 115 6 -0.06 0.01 -0.04 -0.04 0.02 -0.06 0.02 -0.04 0.08 116 1 0.07 -0.07 0.20 0.06 -0.04 0.13 -0.07 0.01 -0.08 117 6 0.06 0.04 -0.03 0.03 0.01 0.00 0.00 0.05 -0.07 118 1 -0.07 -0.14 0.14 -0.04 -0.09 0.09 -0.10 -0.09 0.05 119 6 0.02 0.01 0.01 0.07 -0.06 0.00 0.01 -0.10 -0.02 120 1 -0.02 0.09 0.01 -0.08 0.23 0.00 -0.12 0.13 -0.03 121 6 -0.04 -0.05 -0.02 -0.06 -0.04 -0.03 0.01 0.09 0.03 122 1 0.05 0.10 0.06 0.08 0.21 0.11 -0.09 -0.07 -0.07 123 6 0.02 -0.01 -0.04 -0.06 0.02 0.05 -0.02 0.01 0.02 124 1 -0.03 0.02 0.05 0.08 -0.07 -0.23 0.02 -0.02 -0.05 125 6 0.00 0.00 0.02 0.07 -0.01 0.06 0.02 0.00 0.01 126 1 0.01 0.00 0.05 -0.08 0.04 -0.23 -0.01 0.00 -0.04 127 6 -0.07 -0.04 0.04 0.04 0.02 -0.02 -0.01 -0.10 0.05 128 1 0.06 0.17 -0.12 -0.06 -0.14 0.10 0.12 0.08 -0.09 129 6 0.00 0.00 -0.02 0.07 0.01 -0.06 0.02 0.00 -0.01 130 1 0.01 0.00 -0.05 -0.08 -0.04 0.23 -0.01 0.00 0.04 131 6 0.02 -0.01 -0.01 0.07 0.06 0.00 0.01 0.10 0.02 132 1 -0.02 -0.09 -0.01 -0.08 -0.23 0.00 -0.12 -0.13 0.03 133 6 -0.07 0.04 -0.04 0.04 -0.02 0.02 -0.01 0.10 -0.05 134 1 0.06 -0.17 0.12 -0.06 0.14 -0.10 0.12 -0.08 0.09 135 6 0.06 -0.04 0.03 0.03 -0.01 0.00 0.00 -0.05 0.07 136 1 -0.07 0.14 -0.14 -0.04 0.09 -0.09 -0.10 0.09 -0.05 137 6 0.06 0.05 0.00 -0.05 -0.05 0.01 -0.02 -0.11 0.03 138 1 -0.08 -0.23 0.04 0.06 0.16 -0.02 0.11 0.12 0.01 139 6 -0.06 -0.01 0.04 -0.04 -0.02 0.05 0.02 0.04 -0.08 140 1 0.07 0.07 -0.20 0.06 0.04 -0.13 -0.07 -0.01 0.08 141 6 0.06 -0.05 -0.03 0.00 -0.02 -0.02 0.04 0.00 0.01 142 1 -0.09 0.19 0.14 -0.01 -0.01 -0.01 0.02 0.04 0.05 143 6 -0.06 -0.02 -0.04 0.02 0.02 0.03 -0.05 -0.03 -0.06 144 1 0.07 0.10 0.19 -0.02 -0.01 -0.03 0.06 0.06 0.14 145 6 0.02 0.01 0.04 -0.06 -0.02 -0.05 -0.02 -0.01 -0.02 146 1 -0.03 -0.02 -0.05 0.08 0.07 0.23 0.02 0.02 0.05 147 6 -0.04 0.05 0.02 -0.06 0.04 0.03 0.01 -0.09 -0.03 148 1 0.05 -0.10 -0.06 0.08 -0.21 -0.11 -0.09 0.07 0.07 149 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 150 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 151 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 152 1 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 403 404 405 A A A Frequencies -- 1561.7471 1571.9834 1577.7768 Red. masses -- 8.2446 9.6348 6.6432 Frc consts -- 11.8479 14.0278 9.7437 IR Inten -- 15.1437 10.1885 38.6773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.04 -0.02 0.05 0.04 0.00 -0.01 2 6 0.07 -0.01 0.00 0.01 -0.04 0.03 0.03 -0.01 0.01 3 6 -0.04 0.00 0.01 -0.01 0.04 -0.04 -0.05 0.02 -0.01 4 6 0.09 0.01 0.00 -0.04 0.09 0.01 0.02 0.10 0.01 5 6 -0.07 0.01 0.00 -0.02 -0.05 0.01 -0.02 -0.03 0.01 6 6 0.07 0.01 0.01 -0.02 -0.02 -0.02 0.08 0.06 0.04 7 6 -0.08 -0.02 -0.01 0.02 -0.07 -0.03 -0.02 -0.09 -0.04 8 6 0.00 0.01 0.03 0.09 -0.02 -0.05 0.04 -0.01 -0.05 9 6 0.00 -0.01 -0.01 -0.10 0.03 0.05 -0.04 0.01 0.03 10 6 -0.06 0.00 0.00 0.00 -0.06 0.12 0.00 0.01 -0.02 11 6 0.04 0.00 -0.03 -0.07 0.01 -0.06 0.03 -0.01 0.07 12 6 -0.06 0.01 0.00 0.04 -0.05 -0.04 0.00 0.02 0.02 13 6 0.00 0.02 0.08 -0.03 -0.02 -0.07 0.00 0.00 0.01 14 6 0.00 -0.01 -0.04 0.04 0.04 0.07 -0.01 0.00 0.00 15 6 0.07 -0.01 0.03 0.00 -0.06 0.12 -0.06 -0.01 0.03 16 6 -0.02 0.01 -0.08 0.04 0.01 -0.03 -0.02 0.00 0.01 17 6 0.10 0.00 0.00 -0.04 -0.03 0.02 -0.09 -0.05 0.03 18 6 -0.09 0.01 -0.02 0.01 0.09 -0.10 0.04 0.02 -0.02 19 6 0.08 0.01 0.00 -0.09 0.07 0.00 0.01 0.01 0.00 20 6 -0.10 0.00 0.00 0.10 -0.06 0.01 -0.01 0.00 0.00 21 6 0.03 0.00 0.00 0.00 -0.09 -0.08 0.00 0.04 0.04 22 6 -0.06 -0.03 -0.01 0.02 0.02 0.01 -0.07 -0.07 -0.03 23 6 0.00 -0.01 -0.03 -0.09 -0.02 -0.05 -0.04 -0.01 -0.05 24 6 -0.03 0.00 0.00 0.00 0.07 0.10 0.00 -0.02 -0.02 25 6 -0.04 0.01 -0.02 -0.08 -0.02 0.05 0.03 0.02 -0.06 26 6 0.04 0.00 0.03 0.07 0.01 -0.06 -0.03 -0.01 0.07 27 6 -0.04 -0.03 0.02 0.02 0.02 -0.01 0.05 -0.04 0.03 28 6 -0.08 0.04 0.00 0.05 0.03 0.00 0.01 -0.03 0.00 29 6 0.06 -0.03 0.01 -0.06 -0.04 0.00 -0.02 0.04 -0.01 30 6 -0.05 0.03 0.02 0.02 -0.10 -0.09 0.00 0.03 0.03 31 6 0.07 -0.04 -0.01 -0.05 0.06 0.03 0.00 -0.01 -0.01 32 6 -0.02 0.01 0.02 0.09 -0.02 -0.07 0.01 0.00 -0.01 33 6 0.03 -0.02 -0.03 -0.03 0.08 0.12 0.00 -0.02 -0.04 34 6 0.04 -0.01 0.02 0.05 -0.03 0.06 -0.09 -0.01 -0.02 35 6 -0.07 0.00 -0.02 -0.05 0.01 -0.04 0.12 0.00 0.03 36 6 0.06 0.00 0.00 0.00 0.04 -0.02 0.00 -0.11 0.06 37 6 -0.07 0.00 0.00 0.03 0.04 -0.04 0.07 0.06 -0.06 38 6 0.08 -0.01 0.00 0.09 0.07 0.00 -0.01 0.01 0.00 39 6 -0.07 0.00 0.00 0.00 -0.06 0.02 0.00 0.10 -0.03 40 6 0.07 -0.01 -0.01 0.02 -0.02 -0.02 -0.08 0.06 0.04 41 6 -0.06 0.03 0.01 -0.02 0.02 0.01 0.07 -0.07 -0.03 42 6 -0.01 -0.01 -0.03 -0.05 0.00 -0.01 0.00 -0.02 -0.11 43 6 0.00 0.01 0.01 0.10 0.03 0.05 0.04 0.01 0.03 44 6 0.02 0.02 0.03 -0.03 -0.01 -0.02 -0.05 -0.02 -0.05 45 6 -0.04 -0.03 0.05 -0.01 0.00 0.01 0.02 0.02 -0.05 46 6 0.03 0.01 -0.02 0.02 0.00 -0.01 -0.02 -0.01 0.05 47 6 -0.09 -0.02 0.01 -0.03 0.08 -0.04 -0.01 -0.07 0.04 48 6 0.06 0.04 -0.04 -0.01 -0.01 0.01 -0.04 0.02 -0.02 49 6 -0.09 0.01 0.00 -0.11 0.08 0.00 -0.02 -0.03 0.00 50 6 0.10 0.00 0.00 0.03 -0.08 0.02 0.01 0.09 -0.02 51 6 -0.06 0.02 0.02 -0.01 -0.02 -0.02 0.03 0.05 0.04 52 6 0.07 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.01 53 6 0.03 -0.02 -0.03 -0.09 0.05 0.07 -0.04 -0.02 -0.02 54 6 0.04 0.01 -0.02 -0.05 -0.03 0.06 0.09 -0.01 -0.02 55 6 0.10 0.00 0.00 0.04 -0.03 0.02 0.09 -0.05 0.03 56 6 -0.07 0.00 0.00 -0.03 0.04 -0.04 -0.07 0.06 -0.06 57 6 0.09 -0.01 0.00 0.04 0.09 0.01 -0.02 0.10 0.01 58 6 -0.10 0.00 0.00 -0.10 -0.06 0.01 0.01 0.00 0.00 59 6 0.04 -0.05 -0.04 0.01 0.02 0.01 0.04 0.04 0.03 60 6 -0.08 0.02 0.01 -0.02 -0.07 -0.03 0.02 -0.09 -0.04 61 6 -0.02 0.04 0.06 -0.01 0.01 0.02 -0.05 0.02 0.04 62 6 0.05 -0.01 0.00 0.03 0.06 0.00 0.02 0.03 0.00 63 6 0.04 0.05 0.04 -0.01 0.02 0.01 -0.04 0.04 0.03 64 6 -0.02 -0.03 -0.02 0.00 -0.03 -0.01 0.04 -0.04 -0.02 65 6 -0.01 0.01 0.03 0.05 0.00 -0.01 0.00 -0.02 -0.11 66 6 -0.02 -0.04 -0.06 0.01 0.01 0.02 0.05 0.02 0.04 67 6 -0.04 -0.01 0.02 0.08 -0.02 0.05 -0.03 0.02 -0.06 68 6 0.02 0.00 -0.04 -0.04 0.00 0.01 0.00 -0.01 0.13 69 6 -0.07 -0.02 0.01 -0.05 0.00 0.01 -0.05 -0.05 0.03 70 6 0.09 0.01 -0.01 0.06 0.01 -0.02 0.06 0.02 -0.02 71 6 -0.06 0.00 0.00 0.00 0.11 0.01 0.00 0.01 0.00 72 6 0.07 0.00 0.00 0.10 -0.10 0.01 0.02 0.04 -0.01 73 6 -0.06 -0.02 -0.02 0.01 -0.02 -0.02 -0.03 0.05 0.04 74 6 0.07 0.00 0.00 0.00 -0.08 -0.03 0.00 -0.05 -0.02 75 6 -0.02 -0.01 -0.02 -0.09 -0.02 -0.07 -0.01 0.00 -0.01 76 6 0.03 0.02 0.03 0.09 0.05 0.07 0.04 -0.02 -0.02 77 6 0.07 0.01 -0.03 0.00 -0.06 0.12 0.06 -0.01 0.03 78 6 -0.07 0.00 0.02 0.05 0.01 -0.04 -0.12 0.00 0.03 79 6 0.07 0.01 0.00 -0.01 -0.04 0.03 -0.03 -0.01 0.01 80 6 -0.09 -0.01 0.02 -0.01 0.09 -0.10 -0.04 0.02 -0.02 81 6 -0.07 -0.01 0.00 0.02 -0.05 0.01 0.02 -0.03 0.01 82 6 -0.07 0.02 -0.01 0.05 0.00 0.01 0.05 -0.05 0.03 83 6 0.05 0.00 0.00 0.00 0.07 -0.09 0.00 0.01 -0.01 84 6 -0.09 -0.01 0.00 0.11 0.08 0.00 0.02 -0.03 0.00 85 6 0.07 0.00 0.00 -0.10 -0.10 0.01 -0.02 0.04 -0.01 86 6 -0.05 -0.03 -0.02 -0.02 -0.10 -0.09 0.00 0.03 0.03 87 6 0.07 0.02 0.01 -0.01 0.01 0.01 0.02 -0.02 -0.01 88 6 0.00 -0.02 -0.08 0.03 -0.02 -0.07 0.00 0.00 0.01 89 6 0.03 0.02 0.03 0.03 0.08 0.12 0.00 -0.02 -0.04 90 6 -0.02 -0.01 0.08 -0.04 0.01 -0.03 0.02 0.00 0.01 91 6 -0.09 0.02 -0.01 0.03 0.08 -0.04 0.01 -0.07 0.04 92 6 0.09 -0.01 0.01 -0.06 0.01 -0.02 -0.06 0.02 -0.02 93 6 -0.08 -0.04 0.00 -0.05 0.03 0.00 -0.01 -0.03 0.00 94 6 0.10 0.00 0.00 -0.03 -0.08 0.02 -0.01 0.09 -0.02 95 6 0.07 0.04 0.01 0.05 0.06 0.03 0.00 -0.01 -0.01 96 6 -0.04 0.03 -0.05 0.01 0.00 0.01 -0.02 0.02 -0.05 97 6 0.02 0.00 0.04 0.04 0.00 0.01 0.00 -0.01 0.13 98 6 0.06 -0.04 0.04 0.01 -0.01 0.01 0.04 0.02 -0.02 99 6 0.00 0.01 -0.04 0.04 -0.02 0.05 -0.04 0.00 -0.01 100 6 -0.04 0.00 -0.01 0.01 0.04 -0.04 0.05 0.02 -0.01 101 6 0.05 0.01 0.00 -0.03 0.06 0.00 -0.02 0.03 0.00 102 6 -0.02 0.03 0.02 0.00 -0.03 -0.01 -0.04 -0.04 -0.02 103 6 0.02 -0.02 -0.03 0.03 -0.01 -0.02 0.05 -0.02 -0.05 104 6 0.03 -0.01 0.02 -0.02 0.00 -0.01 0.02 -0.01 0.05 105 6 -0.04 0.03 -0.02 -0.02 0.02 -0.01 -0.05 -0.04 0.03 106 6 0.06 0.03 -0.01 0.06 -0.04 0.00 0.02 0.04 -0.01 107 6 -0.06 -0.01 0.00 -0.04 -0.05 -0.04 0.00 0.02 0.02 108 6 0.00 0.01 0.04 -0.04 0.04 0.07 0.01 0.00 0.00 109 6 0.03 0.09 0.08 0.00 -0.02 -0.02 -0.01 0.01 0.01 110 1 -0.11 -0.13 -0.06 0.02 0.00 0.00 -0.03 -0.03 -0.02 111 6 -0.03 0.03 0.00 0.01 -0.04 0.01 -0.01 0.02 -0.01 112 1 0.02 -0.07 0.01 -0.07 0.10 -0.01 0.01 -0.02 0.00 113 6 0.00 -0.06 -0.08 0.00 0.02 0.03 0.01 0.00 0.00 114 1 -0.10 0.01 0.09 0.05 -0.02 -0.05 0.03 -0.02 -0.03 115 6 -0.01 -0.03 0.06 0.01 -0.02 0.04 0.00 0.00 0.00 116 1 -0.07 -0.01 -0.04 -0.05 0.02 -0.06 0.01 -0.01 0.03 117 6 0.03 0.06 -0.07 -0.01 0.02 -0.03 0.00 0.01 -0.02 118 1 -0.08 -0.10 0.07 -0.03 -0.01 0.00 -0.05 -0.05 0.05 119 6 -0.04 0.07 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 120 1 0.06 -0.12 0.01 0.03 -0.03 0.00 -0.02 0.06 0.00 121 6 0.03 -0.04 -0.01 -0.01 0.01 0.00 -0.02 -0.02 -0.01 122 1 0.05 -0.01 0.01 -0.04 -0.04 -0.02 0.03 0.06 0.03 123 6 -0.01 0.02 0.12 0.00 -0.01 -0.05 0.02 -0.01 -0.05 124 1 0.12 -0.06 -0.11 -0.08 0.04 0.10 -0.04 0.02 0.05 125 6 -0.02 0.00 -0.12 0.00 0.00 0.02 -0.01 0.00 0.04 126 1 0.12 -0.05 0.12 0.02 0.00 0.04 -0.05 0.01 -0.02 127 6 0.03 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 128 1 0.00 -0.04 0.02 0.02 0.05 -0.03 0.05 0.03 -0.02 129 6 -0.02 0.00 0.12 0.00 0.00 0.02 0.01 0.00 0.04 130 1 0.12 0.05 -0.12 -0.02 0.00 0.04 0.05 0.01 -0.02 131 6 -0.04 -0.07 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 132 1 0.06 0.12 -0.01 -0.03 -0.03 0.00 0.02 0.06 0.00 133 6 0.03 0.00 0.01 0.01 0.01 0.00 -0.01 -0.02 0.01 134 1 0.00 0.04 -0.02 -0.02 0.05 -0.03 -0.05 0.03 -0.02 135 6 0.03 -0.06 0.07 0.01 0.02 -0.03 0.00 0.01 -0.02 136 1 -0.08 0.10 -0.07 0.03 -0.01 0.00 0.05 -0.05 0.05 137 6 -0.03 -0.03 0.00 -0.01 -0.04 0.01 0.01 0.02 -0.01 138 1 0.02 0.07 -0.01 0.07 0.10 -0.01 -0.01 -0.02 0.00 139 6 -0.01 0.03 -0.06 -0.01 -0.02 0.04 0.00 0.00 0.00 140 1 -0.07 0.01 0.04 0.05 0.02 -0.06 -0.01 -0.01 0.03 141 6 0.03 -0.09 -0.08 0.00 -0.02 -0.02 0.01 0.01 0.01 142 1 -0.11 0.13 0.06 -0.02 0.00 0.00 0.03 -0.03 -0.02 143 6 0.00 0.06 0.08 0.00 0.02 0.03 -0.01 0.00 0.00 144 1 -0.10 -0.01 -0.09 -0.05 -0.02 -0.05 -0.03 -0.02 -0.03 145 6 -0.01 -0.02 -0.12 0.00 -0.01 -0.05 -0.02 -0.01 -0.05 146 1 0.12 0.06 0.11 0.08 0.04 0.10 0.04 0.02 0.05 147 6 0.03 0.04 0.01 0.01 0.01 0.00 0.02 -0.02 -0.01 148 1 0.05 0.01 -0.01 0.04 -0.04 -0.02 -0.03 0.06 0.03 149 6 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 150 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.07 151 1 -0.03 0.00 0.00 0.00 -0.19 -0.19 0.00 -0.36 -0.41 152 1 0.04 0.00 0.00 0.00 0.15 -0.03 0.00 0.35 -0.08 406 407 408 A A A Frequencies -- 1581.1649 1584.7325 1588.0229 Red. masses -- 6.9262 8.9024 11.3004 Frc consts -- 10.2024 13.1726 16.7903 IR Inten -- 92.6296 32.0994 2.1935 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -0.09 -0.01 0.06 0.02 0.02 -0.04 2 6 0.02 -0.04 0.02 -0.04 -0.08 0.05 -0.09 0.04 -0.03 3 6 -0.04 0.03 -0.02 0.04 0.03 -0.03 0.08 -0.04 0.04 4 6 -0.01 0.00 0.00 0.04 -0.10 -0.01 -0.02 -0.16 -0.02 5 6 0.01 0.04 -0.01 -0.02 0.09 -0.02 0.08 0.06 -0.01 6 6 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.04 -0.08 -0.06 7 6 0.03 0.02 0.01 -0.02 0.06 0.02 -0.01 0.16 0.06 8 6 0.00 -0.01 -0.05 0.00 0.01 0.03 -0.12 0.01 0.04 9 6 -0.01 0.02 0.05 -0.01 -0.02 -0.04 0.06 0.00 -0.02 10 6 -0.04 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 11 6 0.05 0.00 0.04 -0.09 0.00 -0.02 0.01 0.01 -0.06 12 6 -0.03 0.06 0.04 0.04 -0.01 -0.01 0.02 0.01 0.01 13 6 0.02 0.02 0.09 -0.04 0.00 0.01 0.08 0.01 0.01 14 6 -0.03 -0.02 -0.06 0.03 0.00 -0.01 -0.07 -0.01 -0.03 15 6 0.01 -0.01 0.02 -0.01 -0.03 0.06 0.00 0.07 -0.15 16 6 -0.04 0.00 -0.06 0.08 0.01 -0.07 -0.03 -0.01 0.07 17 6 -0.04 0.02 -0.01 0.04 -0.06 0.04 0.05 0.05 -0.04 18 6 0.02 0.00 0.00 0.01 0.07 -0.08 0.03 -0.10 0.11 19 6 0.00 0.00 0.00 -0.01 -0.05 0.00 0.10 -0.08 -0.01 20 6 0.01 -0.02 0.01 -0.02 0.07 -0.01 -0.06 0.08 -0.01 21 6 0.05 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 22 6 -0.03 0.01 0.01 0.05 0.03 0.01 0.06 0.08 0.03 23 6 0.00 0.01 0.05 0.00 -0.01 -0.03 -0.11 -0.01 -0.04 24 6 0.01 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 25 6 -0.04 -0.01 0.03 0.04 0.00 -0.01 0.01 0.03 -0.09 26 6 0.04 0.00 -0.04 -0.08 0.00 0.02 0.01 -0.01 0.06 27 6 0.00 0.02 -0.02 -0.02 0.06 -0.04 -0.06 0.02 -0.02 28 6 -0.03 0.05 0.01 0.05 0.08 0.00 -0.06 0.02 0.00 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0.01 -0.03 0.06 0.05 -0.11 0.05 -0.02 0.05 78 6 0.15 0.00 -0.01 -0.08 -0.01 0.10 -0.04 0.00 0.00 79 6 0.09 0.01 -0.01 0.08 0.04 -0.02 -0.02 -0.04 0.02 80 6 0.05 0.00 0.00 -0.06 -0.06 0.07 -0.03 0.05 -0.05 81 6 -0.09 0.03 -0.01 -0.06 0.01 0.00 0.08 0.02 0.00 82 6 0.11 -0.05 0.03 0.03 0.08 -0.05 0.01 0.02 -0.01 83 6 0.00 0.01 -0.02 0.00 -0.06 0.07 0.00 -0.04 0.04 84 6 0.07 -0.03 0.00 0.03 0.04 0.00 -0.06 -0.05 0.00 85 6 -0.06 0.02 -0.01 -0.04 -0.08 0.02 0.04 0.01 0.00 86 6 0.00 -0.03 -0.02 -0.04 -0.07 -0.05 -0.02 -0.05 -0.04 87 6 0.02 0.01 0.00 -0.03 0.05 0.03 0.07 0.04 0.02 88 6 0.06 -0.01 -0.03 -0.05 -0.02 -0.09 0.07 -0.01 -0.04 89 6 0.03 0.01 0.01 0.01 0.06 0.10 0.00 0.02 0.03 90 6 -0.08 0.00 0.00 -0.02 -0.01 0.11 -0.05 0.00 0.00 91 6 0.02 -0.06 0.03 0.01 0.09 -0.05 -0.01 -0.03 0.02 92 6 -0.12 0.04 -0.04 -0.04 -0.06 0.06 -0.01 0.00 0.00 93 6 -0.03 -0.03 0.00 -0.11 0.00 0.00 0.00 -0.05 0.00 94 6 -0.03 0.09 -0.02 0.04 -0.06 0.02 0.03 0.05 -0.01 95 6 -0.03 0.02 0.01 0.13 0.06 0.02 -0.03 0.04 0.02 96 6 -0.10 0.01 -0.04 0.02 0.01 -0.02 -0.06 -0.01 0.02 97 6 0.00 0.00 0.07 -0.03 0.00 0.00 -0.02 0.00 -0.06 98 6 0.10 0.03 -0.03 0.03 -0.03 0.03 0.03 0.02 -0.02 99 6 0.12 0.00 0.00 0.00 0.02 -0.05 0.04 0.01 -0.01 100 6 -0.13 -0.01 0.00 -0.07 -0.03 0.02 0.03 0.00 0.00 101 6 0.11 0.00 0.01 0.07 -0.01 0.00 -0.10 0.00 -0.01 102 6 -0.04 0.00 -0.01 -0.04 0.02 0.01 0.14 0.01 0.01 103 6 -0.05 0.00 -0.01 0.03 0.00 0.01 -0.12 0.01 0.00 104 6 0.12 -0.01 0.02 -0.01 0.00 -0.01 0.08 0.00 -0.01 105 6 -0.12 -0.01 0.01 -0.04 0.01 -0.01 -0.04 0.00 0.00 106 6 0.05 0.01 -0.01 0.11 0.01 -0.01 -0.01 0.02 0.00 107 6 0.03 0.01 0.01 -0.13 -0.04 -0.02 0.05 -0.02 -0.01 108 6 -0.09 0.00 0.00 0.06 0.02 0.04 -0.07 0.01 0.03 109 6 0.00 0.03 0.03 -0.02 -0.01 -0.01 0.06 0.01 0.00 110 1 -0.06 -0.05 -0.03 0.00 0.03 0.02 0.03 -0.05 -0.03 111 6 0.06 -0.03 0.00 0.03 -0.04 0.01 -0.03 -0.01 0.01 112 1 -0.01 0.10 -0.01 -0.01 0.05 0.00 -0.04 -0.01 0.00 113 6 -0.01 -0.02 -0.02 0.02 0.00 -0.01 -0.06 0.02 0.04 114 1 -0.05 0.01 0.03 -0.01 0.02 0.05 0.01 -0.04 -0.08 115 6 0.05 0.00 0.01 0.01 -0.01 0.01 0.03 0.00 0.00 116 1 0.02 0.02 -0.05 -0.03 0.02 -0.05 0.02 0.01 -0.02 117 6 -0.05 -0.02 0.01 -0.02 0.00 0.00 -0.02 -0.02 0.02 118 1 -0.01 0.05 -0.04 -0.01 0.01 -0.01 0.02 0.04 -0.04 119 6 0.01 0.03 0.01 0.06 -0.08 0.00 -0.01 -0.02 0.00 120 1 0.05 -0.03 0.01 -0.05 0.13 -0.01 -0.02 0.01 -0.01 121 6 0.00 -0.04 -0.01 -0.05 0.04 0.01 0.02 0.04 0.01 122 1 0.06 0.06 0.04 -0.08 0.00 -0.01 -0.02 -0.04 -0.03 123 6 -0.05 0.01 0.03 0.03 -0.01 -0.07 -0.02 -0.01 -0.05 124 1 0.02 -0.03 -0.09 -0.05 0.04 0.07 -0.07 0.02 0.04 125 6 0.05 -0.01 0.01 0.00 0.00 0.06 0.03 0.00 0.07 126 1 0.02 0.01 -0.06 -0.06 0.03 -0.05 -0.06 0.03 -0.09 127 6 -0.06 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.04 -0.02 128 1 -0.02 0.06 -0.04 -0.04 -0.01 0.01 -0.04 -0.06 0.05 129 6 -0.05 -0.01 0.01 0.00 0.00 0.06 -0.03 0.00 0.07 130 1 -0.02 0.01 -0.06 0.06 0.03 -0.05 0.06 0.03 -0.09 131 6 -0.01 0.03 0.01 -0.06 -0.08 0.00 0.01 -0.02 0.00 132 1 -0.05 -0.03 0.01 0.05 0.13 -0.01 0.02 0.01 -0.01 133 6 0.06 -0.01 0.02 0.02 0.02 -0.01 -0.03 0.04 -0.02 134 1 0.02 0.06 -0.04 0.04 -0.01 0.01 0.04 -0.06 0.05 135 6 0.05 -0.02 0.01 0.02 0.00 0.00 0.02 -0.02 0.02 136 1 0.01 0.05 -0.04 0.01 0.01 -0.01 -0.02 0.04 -0.04 137 6 -0.06 -0.03 0.00 -0.03 -0.04 0.01 0.03 -0.01 0.01 138 1 0.01 0.10 -0.01 0.01 0.05 0.00 0.04 0.00 0.00 139 6 -0.05 0.00 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.00 140 1 -0.02 0.02 -0.05 0.03 0.02 -0.05 -0.02 0.01 -0.02 141 6 0.00 0.03 0.03 0.02 -0.01 -0.01 -0.06 0.01 0.00 142 1 0.06 -0.05 -0.03 0.00 0.03 0.02 -0.03 -0.05 -0.03 143 6 0.01 -0.02 -0.02 -0.02 0.00 -0.01 0.06 0.02 0.04 144 1 0.05 0.01 0.03 0.01 0.02 0.05 -0.01 -0.04 -0.08 145 6 0.05 0.01 0.03 -0.03 -0.01 -0.07 0.02 -0.01 -0.05 146 1 -0.02 -0.03 -0.09 0.05 0.04 0.07 0.07 0.02 0.04 147 6 0.00 -0.04 -0.01 0.05 0.04 0.01 -0.02 0.04 0.01 148 1 -0.06 0.06 0.04 0.08 0.00 -0.01 0.02 -0.04 -0.03 149 6 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 150 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.01 0.04 151 1 0.00 -0.16 0.01 0.00 -0.18 -0.27 0.00 -0.27 -0.32 152 1 0.00 0.15 -0.05 0.00 0.09 0.01 0.00 0.22 -0.03 412 413 414 A A A Frequencies -- 1599.5905 1602.7167 1604.4824 Red. masses -- 9.0431 8.3430 8.5951 Frc consts -- 13.6327 12.6266 13.0369 IR Inten -- 22.8870 11.4437 4.2512 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.02 0.02 0.01 -0.03 -0.04 -0.01 0.04 2 6 0.07 -0.01 0.00 -0.04 0.00 0.00 -0.02 -0.01 0.01 3 6 -0.08 0.01 0.00 0.02 0.00 0.00 0.03 0.00 0.00 4 6 0.00 -0.02 0.00 -0.04 -0.09 -0.01 0.05 0.00 0.00 5 6 -0.05 0.00 0.00 0.05 0.04 -0.01 -0.01 0.01 0.00 6 6 -0.05 -0.03 -0.02 0.01 -0.08 -0.06 0.07 0.06 0.05 7 6 0.00 0.01 0.01 -0.01 0.09 0.04 -0.06 -0.02 -0.01 8 6 -0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.04 0.14 9 6 0.04 0.01 0.01 -0.08 0.02 0.03 0.00 -0.06 -0.10 10 6 0.00 -0.02 0.05 0.00 -0.06 0.14 0.00 -0.04 0.09 11 6 0.06 0.00 -0.01 -0.05 0.01 -0.10 0.03 0.01 -0.12 12 6 0.12 0.02 0.02 -0.02 -0.02 -0.01 -0.01 0.03 0.02 13 6 0.11 0.01 0.05 0.03 0.00 -0.01 0.00 0.01 0.04 14 6 -0.12 -0.01 -0.04 -0.01 0.00 0.01 0.01 -0.02 -0.04 15 6 0.03 0.00 0.00 -0.01 0.03 -0.07 -0.01 -0.01 0.03 16 6 -0.10 0.00 -0.01 -0.02 -0.01 0.04 0.04 0.00 -0.05 17 6 -0.03 0.02 -0.01 -0.05 0.02 -0.02 0.02 -0.05 0.03 18 6 -0.01 -0.02 0.02 0.05 -0.04 0.05 0.00 0.03 -0.03 19 6 -0.05 0.00 0.00 -0.01 -0.11 -0.01 0.06 -0.04 0.00 20 6 0.05 -0.02 0.00 0.04 0.05 -0.01 -0.07 0.05 -0.01 21 6 0.00 -0.02 -0.02 0.00 -0.11 -0.09 0.00 0.09 0.08 22 6 0.06 0.03 0.01 0.00 0.13 0.06 -0.05 -0.05 -0.02 23 6 0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.04 0.14 24 6 0.00 0.02 0.02 0.00 0.04 0.06 0.00 -0.08 -0.14 25 6 0.06 -0.01 0.01 -0.06 -0.04 0.10 0.04 -0.02 0.07 26 6 -0.06 0.00 -0.01 0.05 0.01 -0.10 -0.03 0.01 -0.12 27 6 0.11 0.00 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 28 6 0.09 0.04 0.00 -0.07 -0.05 -0.01 -0.02 0.06 0.00 29 6 -0.11 -0.02 0.00 0.06 0.05 0.00 0.01 -0.03 0.00 30 6 -0.01 0.04 0.03 0.00 0.03 0.03 0.03 0.04 0.03 31 6 -0.09 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.05 -0.02 32 6 -0.08 0.01 0.03 0.04 0.00 0.00 0.05 0.00 0.00 33 6 -0.01 -0.01 -0.02 -0.04 -0.02 -0.03 -0.02 -0.02 -0.04 34 6 -0.03 0.01 -0.01 -0.05 0.04 -0.10 0.00 -0.02 0.01 35 6 0.03 0.00 0.00 0.03 -0.01 0.07 0.00 0.00 0.00 36 6 0.00 0.04 -0.02 0.00 0.01 -0.01 0.00 -0.09 0.05 37 6 0.03 -0.02 0.02 0.03 -0.05 0.05 -0.01 0.04 -0.04 38 6 0.05 0.00 0.00 0.02 -0.11 -0.01 -0.06 -0.04 0.00 39 6 0.00 -0.02 0.00 0.00 0.07 -0.01 0.00 0.08 -0.02 40 6 0.05 -0.03 -0.02 -0.01 -0.08 -0.06 -0.07 0.06 0.05 41 6 -0.06 0.03 0.01 0.00 0.13 0.06 0.05 -0.05 -0.02 42 6 -0.02 0.00 -0.02 -0.07 0.00 0.03 0.00 0.03 0.11 43 6 -0.04 0.01 0.01 0.08 0.02 0.03 0.00 -0.06 -0.10 44 6 0.10 0.01 0.01 0.02 0.00 0.01 0.01 0.02 0.05 45 6 0.10 0.00 -0.01 0.01 -0.02 0.05 -0.04 -0.02 0.05 46 6 -0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 -0.04 47 6 -0.01 0.01 0.00 -0.04 -0.07 0.04 -0.07 0.03 -0.01 48 6 -0.09 0.01 -0.01 0.04 0.04 -0.04 0.05 0.01 -0.01 49 6 -0.12 0.04 0.00 -0.03 0.00 0.00 -0.04 0.10 0.01 50 6 0.03 0.00 0.00 0.06 0.06 -0.01 0.04 -0.06 0.01 51 6 -0.10 0.03 0.02 0.02 0.06 0.05 0.04 0.07 0.06 52 6 0.10 -0.03 -0.01 -0.02 -0.05 -0.02 -0.04 -0.08 -0.04 53 6 0.09 -0.03 -0.04 -0.04 -0.02 -0.03 -0.06 -0.01 -0.02 54 6 0.03 0.01 -0.01 0.05 0.04 -0.10 0.00 -0.02 0.01 55 6 0.03 0.02 -0.01 0.06 0.02 -0.01 -0.02 -0.05 0.03 56 6 -0.03 -0.02 0.02 -0.03 -0.05 0.05 0.01 0.04 -0.04 57 6 0.00 -0.02 0.00 0.04 -0.09 -0.01 -0.05 0.00 0.00 58 6 -0.05 -0.02 0.00 -0.04 0.05 -0.01 0.07 0.05 -0.01 59 6 -0.07 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 0.05 0.04 60 6 0.00 0.01 0.01 0.01 0.09 0.04 0.06 -0.02 -0.01 61 6 0.09 0.00 0.00 0.05 0.00 0.01 0.02 -0.04 -0.07 62 6 0.07 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.01 0.00 63 6 0.07 -0.01 -0.01 0.01 -0.03 -0.02 0.03 0.05 0.04 64 6 -0.08 0.00 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.02 65 6 0.02 0.00 -0.02 0.07 0.00 0.03 0.00 0.03 0.11 66 6 -0.09 0.00 0.00 -0.05 0.00 0.01 -0.02 -0.04 -0.07 67 6 -0.06 -0.01 0.01 0.06 -0.04 0.10 -0.04 -0.02 0.07 68 6 -0.02 0.00 -0.01 -0.05 0.01 -0.06 0.04 0.01 -0.10 69 6 -0.10 -0.03 0.02 -0.01 -0.10 0.06 -0.05 0.03 -0.01 70 6 0.10 0.02 -0.03 0.02 0.08 -0.08 0.07 0.01 -0.01 71 6 0.00 0.02 0.00 0.00 0.03 0.01 0.00 0.15 0.02 72 6 0.11 -0.02 0.00 0.01 0.04 -0.01 0.03 -0.10 0.02 73 6 0.10 0.03 0.02 -0.02 0.06 0.05 -0.04 0.07 0.06 74 6 0.00 -0.06 -0.03 0.00 -0.07 -0.03 0.00 -0.13 -0.06 75 6 0.08 0.01 0.03 -0.04 0.00 0.00 -0.05 0.00 0.00 76 6 -0.09 -0.03 -0.04 0.04 -0.02 -0.03 0.06 -0.01 -0.02 77 6 -0.03 0.00 0.00 0.01 0.03 -0.07 0.01 -0.01 0.03 78 6 -0.03 0.00 0.00 -0.03 -0.01 0.07 0.00 0.00 0.00 79 6 -0.07 -0.01 0.00 0.04 0.00 0.00 0.02 -0.01 0.01 80 6 0.01 -0.02 0.02 -0.05 -0.04 0.05 0.00 0.03 -0.03 81 6 0.05 0.00 0.00 -0.05 0.04 -0.01 0.01 0.01 0.00 82 6 0.10 -0.03 0.02 0.01 -0.10 0.06 0.05 0.03 -0.01 83 6 0.00 0.03 -0.03 0.00 0.11 -0.13 0.00 0.01 -0.02 84 6 0.12 0.04 0.00 0.03 0.00 0.00 0.04 0.10 0.01 85 6 -0.11 -0.02 0.00 -0.01 0.04 -0.01 -0.03 -0.10 0.02 86 6 0.01 0.04 0.03 0.00 0.03 0.03 -0.03 0.04 0.03 87 6 -0.10 -0.03 -0.01 0.02 -0.05 -0.02 0.04 -0.08 -0.04 88 6 -0.11 0.01 0.05 -0.03 0.00 -0.01 0.00 0.01 0.04 89 6 0.01 -0.01 -0.02 0.04 -0.02 -0.03 0.02 -0.02 -0.04 90 6 0.10 0.00 -0.01 0.02 -0.01 0.04 -0.04 0.00 -0.05 91 6 0.01 0.01 0.00 0.04 -0.07 0.04 0.07 0.03 -0.01 92 6 -0.10 0.02 -0.03 -0.02 0.08 -0.08 -0.07 0.01 -0.01 93 6 -0.09 0.04 0.00 0.07 -0.05 -0.01 0.02 0.06 0.00 94 6 -0.03 0.00 0.00 -0.06 0.06 -0.01 -0.04 -0.06 0.01 95 6 0.09 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.05 -0.02 96 6 -0.10 0.00 -0.01 -0.01 -0.02 0.05 0.04 -0.02 0.05 97 6 0.02 0.00 -0.01 0.05 0.01 -0.06 -0.04 0.01 -0.10 98 6 0.09 0.01 -0.01 -0.04 0.04 -0.04 -0.05 0.01 -0.01 99 6 -0.10 -0.01 0.02 -0.02 0.01 -0.03 0.04 -0.01 0.04 100 6 0.08 0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 101 6 -0.07 -0.01 0.00 0.03 -0.04 0.00 0.00 0.01 0.00 102 6 0.08 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 -0.02 103 6 -0.10 0.01 0.01 -0.02 0.00 0.01 -0.01 0.02 0.05 104 6 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.04 105 6 -0.11 0.00 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 106 6 0.11 -0.02 0.00 -0.06 0.05 0.00 -0.01 -0.03 0.00 107 6 -0.12 0.02 0.02 0.02 -0.02 -0.01 0.01 0.03 0.02 108 6 0.12 -0.01 -0.04 0.01 0.00 0.01 -0.01 -0.02 -0.04 109 6 0.04 0.03 0.02 0.00 -0.01 -0.01 0.01 0.06 0.06 110 1 -0.01 -0.05 -0.03 0.01 0.02 0.01 -0.08 -0.08 -0.04 111 6 -0.03 0.03 0.00 0.00 0.04 -0.01 0.01 -0.02 0.01 112 1 0.01 -0.06 0.01 0.05 -0.06 0.00 -0.02 0.03 0.00 113 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.05 -0.07 114 1 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.09 0.03 0.10 115 6 0.05 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.02 0.03 116 1 0.00 0.02 -0.06 -0.02 0.00 -0.02 -0.05 0.00 -0.05 117 6 -0.05 -0.01 0.01 0.01 0.02 -0.02 0.02 0.03 -0.03 118 1 -0.01 0.04 -0.04 -0.02 -0.04 0.02 -0.02 -0.03 0.02 119 6 0.05 0.01 0.01 -0.01 -0.07 -0.01 -0.02 0.07 0.01 120 1 0.04 0.03 0.01 -0.09 0.08 -0.02 0.06 -0.08 0.01 121 6 -0.06 -0.05 -0.02 0.02 0.08 0.03 0.00 -0.06 -0.02 122 1 0.03 0.09 0.06 -0.07 -0.07 -0.06 0.06 0.05 0.04 123 6 0.04 0.00 0.05 0.01 -0.01 -0.03 -0.02 0.02 0.09 124 1 0.08 -0.02 -0.01 -0.03 0.02 0.03 0.08 -0.05 -0.09 125 6 -0.06 0.01 -0.08 0.00 0.00 0.04 0.00 0.00 -0.08 126 1 0.05 -0.03 0.12 -0.05 0.01 -0.05 0.08 -0.03 0.07 127 6 0.03 0.00 0.00 -0.01 -0.03 0.02 -0.01 0.01 -0.01 128 1 0.02 -0.02 0.01 0.02 0.02 -0.02 -0.02 0.00 0.00 129 6 0.06 0.01 -0.08 0.00 0.00 0.04 0.00 0.00 -0.08 130 1 -0.05 -0.03 0.12 0.04 0.01 -0.05 -0.08 -0.03 0.07 131 6 -0.05 0.01 0.01 0.01 -0.07 -0.01 0.02 0.07 0.01 132 1 -0.04 0.03 0.01 0.09 0.08 -0.02 -0.06 -0.08 0.01 133 6 -0.03 0.00 0.00 0.01 -0.03 0.02 0.01 0.01 -0.01 134 1 -0.02 -0.02 0.01 -0.02 0.02 -0.02 0.02 0.00 0.00 135 6 0.05 -0.01 0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.03 136 1 0.01 0.04 -0.04 0.02 -0.04 0.02 0.02 -0.03 0.02 137 6 0.03 0.03 0.00 0.00 0.04 -0.01 -0.01 -0.02 0.01 138 1 -0.01 -0.06 0.01 -0.05 -0.06 0.00 0.02 0.03 0.00 139 6 -0.05 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.02 0.03 140 1 0.00 0.02 -0.06 0.02 0.00 -0.02 0.05 0.00 -0.05 141 6 -0.04 0.03 0.02 0.00 -0.01 -0.01 -0.01 0.06 0.06 142 1 0.01 -0.05 -0.03 -0.01 0.02 0.01 0.08 -0.08 -0.04 143 6 0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.05 -0.07 144 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.09 0.03 0.10 145 6 -0.04 0.00 0.05 -0.01 -0.01 -0.03 0.02 0.02 0.09 146 1 -0.08 -0.02 -0.01 0.03 0.02 0.03 -0.08 -0.05 -0.09 147 6 0.06 -0.05 -0.02 -0.02 0.08 0.03 0.00 -0.06 -0.02 148 1 -0.03 0.09 0.06 0.07 -0.07 -0.06 -0.06 0.05 0.04 149 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 150 6 0.00 -0.01 -0.03 0.00 0.00 0.07 0.00 0.01 0.03 151 1 0.00 0.24 0.22 0.00 -0.31 -0.24 0.00 -0.21 -0.17 152 1 0.00 -0.20 0.04 0.00 0.29 -0.06 0.00 0.23 -0.06 415 416 417 A A A Frequencies -- 1605.2386 1606.9925 1609.4794 Red. masses -- 11.5532 6.3868 7.9564 Frc consts -- 17.5400 9.7176 12.1433 IR Inten -- 12.7966 53.1102 8.0429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.01 0.03 0.01 -0.05 0.03 0.01 -0.04 2 6 -0.09 -0.01 0.01 0.01 0.06 -0.04 0.03 0.07 -0.04 3 6 0.11 0.01 -0.01 -0.02 -0.04 0.04 -0.02 -0.04 0.04 4 6 0.00 -0.07 -0.01 -0.02 0.04 0.00 0.00 0.10 0.01 5 6 0.09 0.06 -0.01 -0.01 -0.06 0.01 -0.02 -0.09 0.02 6 6 0.05 -0.05 -0.04 -0.04 0.00 0.00 0.00 0.06 0.05 7 6 -0.01 0.09 0.04 0.02 -0.02 -0.01 0.00 -0.09 -0.04 8 6 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 0.01 0.05 9 6 -0.01 0.04 0.06 0.02 0.01 0.01 0.01 -0.03 -0.05 10 6 -0.12 0.00 0.00 0.00 0.01 -0.03 0.00 -0.02 0.05 11 6 0.10 0.00 0.03 0.02 0.00 0.03 0.00 0.01 -0.05 12 6 -0.04 0.00 0.00 -0.02 0.03 0.02 0.01 -0.03 -0.02 13 6 -0.08 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.04 14 6 0.09 0.00 0.01 0.00 0.01 0.02 -0.01 0.02 0.04 15 6 0.01 0.00 -0.01 0.03 0.03 -0.07 0.03 0.02 -0.05 16 6 0.09 0.00 -0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 17 6 0.11 0.00 0.00 -0.02 0.07 -0.04 0.02 0.07 -0.04 18 6 -0.01 0.01 -0.01 0.00 -0.06 0.07 -0.03 -0.05 0.05 19 6 0.16 -0.04 0.00 -0.04 0.05 0.00 -0.01 0.10 0.01 20 6 -0.10 0.05 -0.01 0.05 -0.06 0.01 0.01 -0.09 0.02 21 6 0.08 0.00 0.00 0.00 -0.01 -0.01 0.00 0.06 0.05 22 6 -0.08 0.04 0.02 0.04 0.00 0.00 0.00 -0.08 -0.04 23 6 -0.02 0.01 0.04 0.02 -0.01 -0.02 0.01 0.01 0.05 24 6 0.02 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 25 6 -0.04 -0.01 0.03 0.02 0.01 -0.03 0.00 -0.02 0.05 26 6 0.10 0.00 -0.03 -0.02 0.00 0.03 0.00 0.01 -0.05 27 6 0.09 -0.02 0.02 -0.02 0.04 -0.03 0.01 -0.05 0.03 28 6 0.03 -0.06 0.00 -0.02 0.05 0.00 0.00 -0.06 0.00 29 6 -0.03 0.02 0.00 0.02 -0.04 0.01 0.00 0.04 -0.01 30 6 0.01 -0.05 -0.04 0.03 0.04 0.03 -0.01 -0.03 -0.02 31 6 0.03 0.04 0.02 0.02 -0.05 -0.02 0.00 0.05 0.02 32 6 0.08 -0.01 -0.02 0.07 0.00 0.00 -0.01 0.00 0.00 33 6 0.01 0.02 0.03 -0.05 -0.02 -0.03 0.00 0.02 0.03 34 6 0.12 0.01 0.02 -0.01 0.04 -0.08 0.01 0.02 -0.02 35 6 -0.10 0.00 -0.02 -0.01 -0.01 0.05 -0.02 0.00 0.01 36 6 0.16 0.00 0.00 0.00 0.09 -0.05 0.00 0.08 -0.04 37 6 -0.16 0.00 0.00 0.01 -0.07 0.07 -0.01 -0.05 0.05 38 6 0.16 0.04 0.00 0.04 0.05 0.00 0.01 0.10 0.01 39 6 -0.17 0.00 0.00 0.00 -0.07 0.02 0.00 -0.11 0.02 40 6 0.05 0.06 0.05 0.04 0.00 0.00 0.00 0.06 0.05 41 6 -0.08 -0.04 -0.02 -0.03 0.00 0.00 0.00 -0.08 -0.04 42 6 0.03 0.02 0.09 0.01 0.00 -0.02 0.01 0.02 0.06 43 6 -0.01 -0.04 -0.06 -0.02 0.01 0.01 -0.01 -0.03 -0.05 44 6 0.04 0.00 -0.01 0.02 0.00 -0.01 0.01 0.02 0.06 45 6 0.11 0.01 -0.02 0.00 0.02 -0.05 0.00 -0.03 0.06 46 6 -0.10 -0.01 0.02 -0.01 -0.01 0.04 0.00 0.01 -0.05 47 6 0.05 -0.07 0.04 -0.01 0.04 -0.03 0.00 -0.06 0.04 48 6 -0.10 0.02 -0.02 0.03 -0.04 0.04 -0.01 0.05 -0.05 49 6 0.03 -0.08 -0.01 0.01 0.07 0.01 -0.01 -0.06 0.00 50 6 -0.03 0.10 -0.02 0.01 -0.06 0.01 0.00 0.07 -0.02 51 6 0.10 -0.02 -0.02 0.05 0.06 0.05 -0.02 -0.03 -0.03 52 6 -0.06 0.06 0.02 -0.06 -0.07 -0.03 0.03 0.04 0.02 53 6 -0.14 0.01 0.01 -0.06 -0.01 -0.02 0.02 0.01 0.01 54 6 0.12 -0.01 -0.02 0.01 0.04 -0.08 -0.01 0.02 -0.02 55 6 0.11 0.00 0.00 0.02 0.07 -0.04 -0.02 0.07 -0.04 56 6 -0.15 0.00 0.00 -0.01 -0.07 0.07 0.01 -0.05 0.05 57 6 0.00 0.07 0.01 0.02 0.04 0.00 0.00 0.10 0.01 58 6 -0.10 -0.05 0.01 -0.05 -0.06 0.01 -0.01 -0.09 0.02 59 6 -0.03 0.04 0.03 -0.01 0.00 0.00 0.01 0.07 0.06 60 6 -0.01 -0.09 -0.04 -0.02 -0.02 -0.01 0.00 -0.09 -0.04 61 6 -0.04 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.04 -0.07 62 6 -0.09 -0.03 0.01 0.02 0.04 0.00 0.02 0.07 0.00 63 6 -0.03 -0.04 -0.03 0.01 0.00 0.00 -0.01 0.07 0.06 64 6 0.03 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.06 -0.04 65 6 0.03 -0.02 -0.09 -0.01 0.00 -0.02 -0.01 0.02 0.06 66 6 -0.04 0.02 0.04 -0.01 0.00 0.00 0.00 -0.04 -0.07 67 6 -0.04 0.01 -0.03 -0.02 0.01 -0.03 0.00 -0.02 0.05 68 6 -0.05 0.00 0.06 0.01 0.00 0.03 0.00 0.01 -0.06 69 6 -0.09 -0.03 0.02 0.00 0.05 -0.03 -0.01 -0.06 0.03 70 6 0.03 0.03 -0.03 0.01 -0.03 0.03 0.01 0.04 -0.04 71 6 0.01 0.00 0.00 0.00 0.10 0.01 0.00 -0.07 -0.01 72 6 -0.01 0.05 -0.01 -0.01 -0.07 0.01 0.00 0.07 -0.01 73 6 0.10 0.02 0.02 -0.05 0.06 0.05 0.02 -0.03 -0.03 74 6 -0.10 0.00 0.00 0.00 -0.09 -0.04 0.00 0.05 0.02 75 6 0.08 0.01 0.02 -0.07 0.00 0.00 0.01 0.00 0.00 76 6 -0.14 -0.01 -0.01 0.06 -0.01 -0.02 -0.02 0.01 0.01 77 6 0.01 0.00 0.01 -0.03 0.03 -0.07 -0.03 0.02 -0.05 78 6 -0.10 0.00 0.02 0.01 -0.01 0.05 0.02 0.00 0.01 79 6 -0.09 0.01 -0.01 -0.01 0.06 -0.04 -0.03 0.07 -0.04 80 6 -0.01 -0.01 0.01 0.00 -0.06 0.07 0.03 -0.05 0.05 81 6 0.09 -0.06 0.01 0.01 -0.06 0.01 0.02 -0.09 0.02 82 6 -0.09 0.03 -0.02 0.00 0.05 -0.03 0.01 -0.06 0.03 83 6 0.11 0.00 0.00 0.00 -0.03 0.03 0.00 0.04 -0.04 84 6 0.02 0.08 0.01 -0.01 0.07 0.01 0.01 -0.06 0.00 85 6 -0.01 -0.05 0.01 0.01 -0.07 0.01 0.00 0.07 -0.01 86 6 0.01 0.05 0.04 -0.03 0.04 0.03 0.01 -0.03 -0.02 87 6 -0.06 -0.06 -0.02 0.06 -0.07 -0.03 -0.03 0.04 0.02 88 6 -0.08 0.01 0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.04 89 6 0.01 -0.02 -0.03 0.05 -0.02 -0.03 0.00 0.02 0.03 90 6 0.09 0.00 0.01 0.04 0.00 0.05 0.03 0.00 0.05 91 6 0.05 0.07 -0.04 0.01 0.04 -0.02 0.00 -0.06 0.04 92 6 0.03 -0.03 0.03 -0.01 -0.03 0.03 -0.01 0.04 -0.04 93 6 0.03 0.06 0.00 0.02 0.05 0.00 0.00 -0.06 0.00 94 6 -0.03 -0.10 0.02 -0.01 -0.06 0.01 0.00 0.07 -0.02 95 6 0.03 -0.04 -0.02 -0.02 -0.05 -0.02 0.00 0.05 0.02 96 6 0.11 -0.01 0.02 -0.01 0.02 -0.05 0.00 -0.03 0.06 97 6 -0.05 0.00 -0.06 -0.01 0.00 0.03 0.00 0.01 -0.06 98 6 -0.10 -0.02 0.03 -0.03 -0.04 0.04 0.01 0.05 -0.05 99 6 -0.11 0.00 -0.01 -0.03 0.01 -0.05 -0.03 0.01 -0.04 100 6 0.11 -0.01 0.01 0.02 -0.04 0.04 0.02 -0.04 0.04 101 6 -0.09 0.03 -0.01 -0.02 0.04 0.00 -0.02 0.07 0.00 102 6 0.03 -0.01 0.00 0.02 -0.01 0.00 -0.01 -0.06 -0.04 103 6 0.04 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.02 0.06 104 6 -0.10 0.01 -0.01 0.01 -0.01 0.04 0.00 0.01 -0.05 105 6 0.09 0.02 -0.02 0.02 0.04 -0.03 -0.01 -0.05 0.03 106 6 -0.03 -0.02 0.01 -0.02 -0.04 0.01 0.00 0.04 -0.01 107 6 -0.04 0.00 0.00 0.02 0.03 0.02 -0.01 -0.03 -0.02 108 6 0.09 0.00 -0.01 0.00 0.01 0.02 0.01 0.02 0.04 109 6 0.00 0.01 0.01 0.01 0.00 0.00 0.02 0.08 0.08 110 1 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 -0.12 -0.12 -0.06 111 6 0.04 0.02 -0.01 0.00 -0.07 0.02 0.01 -0.09 0.03 112 1 0.04 0.02 -0.01 -0.08 0.07 0.01 -0.10 0.11 0.01 113 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.06 -0.09 114 1 -0.03 0.01 0.02 0.00 0.00 -0.01 -0.11 0.03 0.12 115 6 0.04 0.00 0.02 -0.02 0.05 -0.09 0.01 -0.04 0.08 116 1 0.01 0.01 -0.03 0.10 -0.02 0.11 -0.09 0.01 -0.11 117 6 -0.03 -0.01 0.00 -0.01 -0.06 0.08 0.01 0.06 -0.07 118 1 -0.02 0.02 -0.02 0.11 0.09 -0.06 -0.10 -0.09 0.06 119 6 0.00 0.00 0.00 -0.02 0.07 0.01 0.01 -0.06 -0.01 120 1 0.01 -0.01 0.00 0.06 -0.08 0.02 -0.07 0.08 -0.02 121 6 0.01 0.00 0.00 0.00 -0.06 -0.02 0.01 0.06 0.02 122 1 0.02 0.01 0.00 0.06 0.05 0.04 -0.06 -0.05 -0.04 123 6 -0.04 0.01 0.02 0.01 -0.01 -0.08 0.02 -0.01 -0.07 124 1 0.00 -0.02 -0.06 -0.07 0.03 0.06 -0.07 0.04 0.08 125 6 0.05 -0.01 0.02 0.01 0.00 0.08 0.00 0.00 0.07 126 1 0.02 0.01 -0.05 -0.09 0.03 -0.09 -0.07 0.03 -0.07 127 6 -0.05 -0.04 0.03 0.02 0.08 -0.04 0.02 0.08 -0.04 128 1 0.02 0.06 -0.05 -0.08 -0.08 0.08 -0.09 -0.07 0.08 129 6 0.05 0.01 -0.02 -0.01 0.00 0.08 0.00 0.00 0.07 130 1 0.02 -0.01 0.05 0.09 0.03 -0.09 0.07 0.03 -0.07 131 6 0.00 0.00 0.00 0.02 0.07 0.01 -0.01 -0.06 -0.01 132 1 0.01 0.01 0.00 -0.06 -0.08 0.02 0.07 0.08 -0.02 133 6 -0.05 0.04 -0.03 -0.02 0.08 -0.04 -0.02 0.08 -0.04 134 1 0.02 -0.06 0.05 0.08 -0.08 0.08 0.09 -0.07 0.08 135 6 -0.03 0.01 0.00 0.01 -0.06 0.08 -0.01 0.06 -0.07 136 1 -0.02 -0.02 0.02 -0.10 0.09 -0.06 0.10 -0.09 0.06 137 6 0.04 -0.02 0.01 0.00 -0.07 0.02 -0.01 -0.09 0.03 138 1 0.04 -0.02 0.01 0.08 0.07 0.01 0.10 0.11 0.01 139 6 0.04 0.00 -0.02 0.02 0.05 -0.09 -0.01 -0.04 0.08 140 1 0.01 -0.01 0.04 -0.10 -0.02 0.11 0.09 0.01 -0.11 141 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.08 0.08 142 1 -0.02 0.02 0.01 0.00 -0.01 -0.01 0.12 -0.12 -0.06 143 6 -0.01 0.01 0.01 0.01 0.00 0.00 -0.02 -0.06 -0.09 144 1 -0.03 -0.01 -0.02 0.00 0.00 -0.01 0.11 0.03 0.12 145 6 -0.04 -0.01 -0.02 -0.01 -0.01 -0.08 -0.02 -0.01 -0.07 146 1 0.00 0.02 0.06 0.07 0.03 0.06 0.07 0.04 0.08 147 6 0.01 0.00 0.00 0.00 -0.06 -0.02 -0.01 0.06 0.02 148 1 0.02 -0.01 0.00 -0.06 0.05 0.04 0.06 -0.05 -0.04 149 6 0.15 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 150 6 -0.09 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 151 1 0.03 0.00 0.00 0.00 -0.35 -0.22 0.00 0.02 0.05 152 1 0.00 0.00 0.00 0.00 0.31 -0.07 0.00 -0.04 0.01 418 419 420 A A A Frequencies -- 1613.4883 1614.7401 1618.8790 Red. masses -- 11.2607 11.5227 10.7165 Frc consts -- 17.2722 17.7015 16.5474 IR Inten -- 13.9307 23.7561 21.4505 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.12 0.00 0.00 0.02 0.00 0.00 2 6 -0.08 0.03 -0.02 0.11 0.00 0.00 0.03 -0.02 0.01 3 6 0.06 0.00 0.00 -0.09 0.01 0.00 -0.01 0.02 -0.02 4 6 -0.07 0.04 0.00 0.09 0.02 0.00 0.02 0.02 0.00 5 6 0.14 0.00 0.00 -0.10 -0.01 0.00 0.01 0.02 0.00 6 6 0.04 0.01 0.00 0.09 0.00 0.00 0.06 0.03 0.02 7 6 0.08 0.00 0.00 -0.09 -0.01 0.00 0.00 -0.01 -0.01 8 6 0.10 -0.01 -0.03 0.07 0.00 -0.01 0.13 0.00 0.01 9 6 -0.03 0.02 0.05 -0.09 0.00 0.00 -0.07 0.00 0.00 10 6 0.03 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 11 6 -0.03 0.00 0.04 -0.05 0.00 0.00 -0.15 0.00 -0.01 12 6 0.08 -0.01 0.00 0.13 0.00 0.00 -0.04 -0.02 -0.02 13 6 0.06 0.00 -0.02 0.16 0.00 0.02 0.02 0.00 0.01 14 6 -0.06 0.00 0.00 -0.13 -0.01 -0.02 0.00 0.00 0.00 15 6 -0.01 0.04 -0.08 0.11 0.01 -0.02 0.06 0.00 0.01 16 6 -0.01 -0.01 0.04 -0.14 0.00 0.00 -0.04 0.00 -0.01 17 6 0.00 0.06 -0.04 0.07 0.02 -0.01 0.06 0.01 0.00 18 6 0.04 -0.05 0.06 -0.10 -0.02 0.02 -0.05 0.01 -0.01 19 6 0.11 0.02 0.00 0.05 0.00 0.00 0.08 0.01 0.00 20 6 -0.03 -0.02 0.01 -0.08 -0.02 0.00 -0.06 -0.01 0.00 21 6 0.17 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 22 6 -0.14 0.00 0.00 -0.07 -0.01 0.00 -0.11 -0.02 -0.01 23 6 0.10 0.01 0.03 0.07 0.00 0.01 0.13 0.00 -0.01 24 6 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 25 6 -0.01 -0.02 0.06 0.08 -0.01 0.02 0.08 0.01 -0.02 26 6 -0.03 0.00 -0.04 -0.05 0.00 0.00 -0.15 0.00 0.01 27 6 0.01 0.00 0.00 0.11 -0.01 0.01 -0.11 -0.01 0.00 28 6 0.06 0.02 0.00 0.16 0.01 0.00 -0.08 -0.03 0.00 29 6 -0.06 -0.01 0.00 -0.12 -0.01 -0.01 0.08 0.03 0.00 30 6 0.02 -0.01 -0.01 0.12 0.01 0.01 0.02 0.01 0.01 31 6 -0.08 0.01 0.00 -0.16 0.00 0.00 0.03 0.01 0.00 32 6 -0.05 -0.01 -0.03 0.05 0.00 0.01 0.07 0.01 0.02 33 6 -0.01 0.02 0.03 -0.11 0.00 0.00 -0.04 -0.02 -0.03 34 6 -0.03 0.02 -0.04 0.01 0.01 -0.01 0.05 0.00 0.01 35 6 0.03 -0.01 0.06 -0.06 -0.01 0.02 -0.07 0.00 -0.02 36 6 0.07 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 37 6 -0.04 -0.03 0.03 -0.03 -0.02 0.02 -0.05 -0.01 0.01 38 6 0.11 -0.02 0.00 0.05 0.00 0.00 0.08 -0.01 0.00 39 6 -0.13 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 40 6 0.04 -0.01 0.00 0.09 0.00 0.00 0.06 -0.03 -0.02 41 6 -0.14 0.00 0.00 -0.07 0.01 0.00 -0.11 0.02 0.01 42 6 -0.07 0.01 0.06 0.09 0.00 0.01 -0.03 -0.01 -0.02 43 6 -0.03 -0.02 -0.05 -0.09 0.00 0.00 -0.07 0.00 0.00 44 6 -0.12 -0.01 -0.01 0.07 0.01 0.01 -0.09 -0.01 -0.02 45 6 -0.07 0.01 -0.03 0.11 0.00 -0.01 -0.12 -0.01 0.02 46 6 0.06 0.00 -0.01 -0.08 0.00 0.00 0.11 0.01 -0.01 47 6 -0.02 0.06 -0.04 0.11 0.02 -0.01 -0.03 -0.01 0.01 48 6 0.00 -0.02 0.02 -0.14 0.00 0.00 0.11 0.00 0.00 49 6 -0.08 0.04 0.00 0.06 0.02 0.00 0.09 0.00 0.00 50 6 0.00 -0.05 0.01 -0.12 -0.02 0.00 0.01 -0.01 0.00 51 6 -0.15 -0.01 -0.01 -0.01 0.01 0.00 0.13 0.01 0.01 52 6 0.08 0.01 0.01 -0.05 0.00 0.00 -0.09 -0.03 -0.01 53 6 0.11 0.01 0.02 0.02 0.00 0.01 -0.09 -0.01 -0.02 54 6 -0.03 -0.02 0.04 0.01 -0.01 0.01 0.05 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0.02 0.01 0.03 -0.07 -0.03 148 1 -0.02 -0.02 -0.01 -0.01 -0.04 -0.03 -0.06 0.09 0.06 149 6 -0.12 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 150 6 0.03 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 151 1 -0.03 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 152 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 421 422 423 A A A Frequencies -- 1621.9635 1622.3250 1625.5398 Red. masses -- 7.7464 7.7304 8.4036 Frc consts -- 12.0069 11.9876 13.0831 IR Inten -- 3.1293 0.5371 1.6456 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.06 -0.06 -0.01 0.04 -0.08 0.00 0.00 2 6 0.00 -0.06 0.03 -0.09 0.02 -0.01 -0.11 0.02 -0.01 3 6 -0.01 0.05 -0.04 0.07 -0.01 0.01 0.07 -0.02 0.02 4 6 -0.06 -0.03 0.00 -0.06 0.03 0.00 -0.08 0.00 0.00 5 6 0.04 0.06 -0.02 0.08 -0.02 0.00 0.08 -0.02 0.00 6 6 -0.09 -0.01 0.00 -0.01 0.02 0.02 -0.03 -0.02 -0.01 7 6 0.08 0.01 0.00 0.03 -0.03 -0.02 0.04 0.00 0.00 8 6 -0.09 0.00 0.01 0.04 0.00 0.01 0.02 -0.01 -0.03 9 6 0.09 -0.01 -0.01 -0.03 -0.01 -0.02 -0.03 0.01 0.01 10 6 -0.06 0.00 0.00 0.07 0.00 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152 1 0.00 0.09 -0.02 0.00 0.00 0.00 0.00 0.06 -0.01 427 428 429 A A A Frequencies -- 1627.9488 1628.7166 1629.6103 Red. masses -- 6.5412 9.4324 8.2065 Frc consts -- 10.2139 14.7422 12.8403 IR Inten -- 0.0841 0.1262 1.4089 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 -0.03 -0.01 0.05 0.00 -0.02 0.05 2 6 0.05 -0.08 0.05 -0.09 0.02 -0.01 -0.02 0.03 -0.02 3 6 -0.04 0.06 -0.05 0.06 -0.01 0.01 0.02 -0.01 0.01 4 6 -0.03 -0.02 0.00 -0.12 0.01 0.00 0.00 0.01 0.00 5 6 0.04 0.09 -0.02 0.09 -0.02 0.00 0.00 -0.03 0.01 6 6 -0.03 0.02 0.01 -0.14 -0.01 -0.01 0.03 -0.01 -0.01 7 6 0.04 -0.01 -0.01 0.13 0.00 0.00 -0.02 0.00 0.00 8 6 0.00 0.00 0.01 -0.09 0.00 -0.01 0.04 -0.01 -0.03 9 6 0.00 -0.01 -0.02 0.14 0.01 0.01 -0.05 0.01 0.02 10 6 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.03 11 6 -0.01 0.00 0.00 0.08 0.00 0.03 -0.05 0.00 0.02 12 6 -0.02 0.00 0.00 0.02 -0.01 -0.01 0.07 0.00 0.00 13 6 -0.01 -0.01 -0.06 0.02 0.01 0.06 0.08 0.02 0.07 14 6 0.01 0.03 0.06 -0.01 -0.02 -0.05 -0.05 -0.03 -0.07 15 6 0.04 0.00 0.00 -0.05 0.00 0.01 0.01 0.00 0.01 16 6 -0.06 0.00 0.06 0.05 0.00 -0.06 -0.01 0.01 -0.06 17 6 0.01 -0.02 0.01 -0.09 0.03 -0.02 -0.01 0.02 -0.01 18 6 -0.04 0.02 -0.02 0.09 -0.01 0.01 0.01 -0.01 0.01 19 6 -0.02 0.00 0.00 -0.09 0.04 0.00 0.00 0.00 0.00 20 6 0.02 0.02 0.00 0.12 -0.03 0.01 0.00 -0.01 0.00 21 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 22 6 0.02 0.00 0.00 0.09 0.00 0.00 -0.02 0.01 0.01 23 6 0.00 0.00 -0.01 0.09 0.00 -0.01 -0.04 -0.01 -0.03 24 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.03 25 6 0.02 0.00 0.01 0.11 0.01 -0.01 -0.09 0.00 -0.01 26 6 -0.01 0.00 0.00 -0.08 0.00 0.03 0.05 0.00 0.02 27 6 0.00 0.03 -0.03 -0.03 -0.04 0.03 0.06 -0.02 0.02 28 6 -0.02 0.02 0.00 -0.01 -0.03 0.00 0.11 -0.02 0.00 29 6 0.01 -0.02 0.00 0.01 0.04 -0.01 -0.06 0.01 -0.01 30 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.13 0.00 0.01 31 6 0.03 -0.01 0.00 -0.03 0.02 0.01 -0.11 0.01 0.00 32 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.10 0.00 0.00 33 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.10 -0.02 -0.03 34 6 0.01 0.00 0.00 -0.03 0.01 -0.03 0.00 0.01 -0.03 35 6 -0.03 0.00 0.01 0.04 0.00 0.00 -0.02 0.00 0.01 36 6 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 0.02 -0.01 37 6 0.00 0.00 0.00 0.05 -0.03 0.03 0.00 -0.02 0.02 38 6 -0.02 0.00 0.00 0.08 0.04 0.00 0.00 0.00 0.00 39 6 0.02 0.00 0.00 0.00 -0.04 0.01 0.00 -0.01 0.00 40 6 -0.03 -0.02 -0.01 0.14 -0.01 -0.01 -0.03 -0.01 -0.01 41 6 0.02 0.00 0.00 -0.09 0.00 0.00 0.02 0.01 0.01 42 6 0.02 -0.01 -0.03 0.14 0.00 -0.01 -0.05 0.00 0.00 43 6 0.00 0.01 0.02 -0.14 0.01 0.01 0.05 0.01 0.02 44 6 0.02 0.02 0.06 -0.08 -0.01 -0.02 0.02 0.00 0.01 45 6 0.04 0.01 -0.03 -0.10 -0.02 0.03 0.06 -0.01 0.02 46 6 -0.03 -0.01 0.02 0.07 0.01 -0.04 -0.04 0.00 -0.01 47 6 0.00 0.02 -0.01 -0.06 -0.01 0.01 0.11 -0.01 0.01 48 6 0.00 -0.03 0.03 0.05 0.03 -0.03 -0.09 0.01 -0.02 49 6 -0.01 0.01 0.00 -0.02 0.01 0.00 0.14 -0.01 0.00 50 6 0.02 -0.02 0.00 0.02 0.01 0.00 -0.13 0.01 0.00 51 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.09 0.00 0.00 52 6 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.14 0.01 0.00 53 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.08 0.01 0.01 54 6 0.01 0.00 0.00 0.03 0.01 -0.03 0.00 0.01 -0.03 55 6 0.01 0.02 -0.01 0.09 0.03 -0.02 0.01 0.02 -0.01 56 6 0.00 0.00 0.00 -0.05 -0.03 0.03 0.00 -0.02 0.02 57 6 -0.03 0.02 0.00 0.12 0.01 0.00 0.00 0.01 0.00 58 6 0.02 -0.02 0.00 -0.12 -0.03 0.01 0.00 -0.01 0.00 59 6 -0.05 -0.05 -0.05 0.10 -0.02 -0.01 -0.02 0.00 0.00 60 6 0.04 0.01 0.01 -0.13 0.00 0.00 0.02 0.00 0.00 61 6 -0.03 0.04 0.07 -0.12 0.02 0.02 0.04 0.00 0.00 62 6 -0.02 -0.07 0.00 -0.05 0.01 0.00 0.00 0.03 0.00 63 6 -0.04 0.05 0.05 -0.10 -0.02 -0.01 0.02 0.00 0.00 64 6 0.03 -0.05 -0.03 0.06 0.01 0.00 -0.01 -0.01 0.00 65 6 0.02 0.01 0.03 -0.14 0.00 -0.01 0.05 0.00 0.00 66 6 -0.03 -0.04 -0.06 0.12 0.02 0.02 -0.04 0.00 0.00 67 6 0.02 0.00 0.00 -0.11 0.01 -0.01 0.09 0.00 -0.01 68 6 -0.03 0.00 -0.01 0.12 0.00 0.00 -0.08 0.00 0.01 69 6 0.01 0.00 0.00 -0.04 0.01 -0.01 0.08 0.02 -0.01 70 6 -0.01 -0.01 0.01 0.07 0.00 0.00 -0.12 0.00 0.01 71 6 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 72 6 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.09 0.01 0.00 73 6 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.09 0.00 0.00 74 6 0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 0.02 0.01 75 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.10 0.00 0.00 76 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.08 0.01 0.01 77 6 0.04 0.00 0.00 0.05 0.00 0.01 -0.01 0.00 0.01 78 6 -0.03 0.00 -0.01 -0.04 0.00 0.00 0.02 0.00 0.01 79 6 0.05 0.08 -0.05 0.09 0.02 -0.01 0.02 0.03 -0.02 80 6 -0.04 -0.02 0.02 -0.09 -0.01 0.01 -0.01 -0.01 0.01 81 6 0.04 -0.09 0.02 -0.09 -0.02 0.00 0.00 -0.03 0.01 82 6 0.01 -0.01 0.00 0.04 0.01 -0.01 -0.08 0.02 -0.01 83 6 -0.01 0.00 0.00 0.00 -0.03 0.03 0.00 -0.01 0.01 84 6 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.14 -0.01 0.00 85 6 0.01 0.01 0.00 -0.02 -0.02 0.00 0.09 0.01 0.00 86 6 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.13 0.00 0.01 87 6 0.02 0.00 0.00 0.01 -0.01 0.00 0.14 0.01 0.00 88 6 -0.01 0.01 0.06 -0.02 0.01 0.06 -0.08 0.02 0.07 89 6 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.10 -0.02 -0.03 90 6 -0.06 0.00 -0.06 -0.05 0.00 -0.06 0.01 0.01 -0.06 91 6 0.00 -0.02 0.01 0.06 -0.01 0.01 -0.11 -0.01 0.01 92 6 -0.01 0.01 -0.01 -0.07 0.00 0.00 0.12 0.00 0.01 93 6 -0.02 -0.02 0.00 0.01 -0.03 0.00 -0.11 -0.02 0.00 94 6 0.01 0.02 0.00 -0.02 0.01 0.00 0.13 0.01 0.00 95 6 0.03 0.01 0.00 0.03 0.02 0.01 0.11 0.01 0.00 96 6 0.04 -0.01 0.03 0.10 -0.02 0.03 -0.06 -0.01 0.02 97 6 -0.03 0.00 0.01 -0.12 0.00 0.00 0.08 0.00 0.01 98 6 0.00 0.03 -0.03 -0.05 0.03 -0.03 0.09 0.01 -0.02 99 6 0.04 -0.01 0.04 0.03 -0.01 0.05 0.00 -0.02 0.05 100 6 -0.04 -0.06 0.05 -0.06 -0.01 0.01 -0.02 -0.01 0.01 101 6 -0.02 0.07 0.00 0.05 0.01 0.00 0.00 0.03 0.00 102 6 0.03 0.05 0.03 -0.06 0.01 0.00 0.01 -0.01 0.00 103 6 0.02 -0.02 -0.07 0.08 -0.01 -0.02 -0.02 0.00 0.01 104 6 -0.03 0.01 -0.02 -0.07 0.01 -0.04 0.04 0.00 -0.01 105 6 0.00 -0.03 0.03 0.03 -0.04 0.03 -0.06 -0.02 0.02 106 6 0.01 0.02 0.00 -0.01 0.04 -0.01 0.06 0.01 -0.01 107 6 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.07 0.00 0.00 108 6 0.01 -0.03 -0.06 0.01 -0.02 -0.05 0.05 -0.03 -0.07 109 6 0.02 0.10 0.10 -0.03 -0.04 -0.04 0.01 0.01 0.01 110 1 -0.13 -0.11 -0.05 0.03 0.05 0.02 -0.01 -0.02 -0.01 111 6 -0.03 0.17 -0.05 0.02 -0.03 0.01 0.01 -0.06 0.02 112 1 0.16 -0.17 0.00 -0.02 0.04 0.00 -0.05 0.06 0.00 113 6 0.02 -0.08 -0.12 0.01 0.03 0.03 0.00 -0.01 -0.01 114 1 -0.13 0.04 0.14 0.05 -0.01 -0.02 -0.02 0.00 0.01 115 6 -0.01 0.03 -0.06 0.00 -0.04 0.07 0.02 -0.02 0.04 116 1 0.06 -0.01 0.05 -0.09 0.01 -0.07 -0.03 0.00 -0.05 117 6 -0.02 -0.05 0.06 0.03 0.06 -0.07 -0.01 0.02 -0.03 118 1 0.07 0.07 -0.05 -0.08 -0.09 0.06 -0.05 -0.03 0.02 119 6 -0.01 0.03 0.00 0.01 -0.06 -0.01 0.02 -0.03 0.00 120 1 0.03 -0.04 0.01 -0.06 0.07 -0.01 -0.01 0.04 -0.01 121 6 0.00 -0.02 -0.01 0.00 0.05 0.02 -0.02 0.01 0.00 122 1 0.02 0.00 0.00 -0.05 -0.03 -0.02 -0.02 0.01 0.01 123 6 0.02 -0.02 -0.12 -0.02 0.02 0.12 -0.01 0.02 0.13 124 1 -0.12 0.06 0.11 0.11 -0.06 -0.11 0.14 -0.06 -0.12 125 6 0.01 0.00 0.12 -0.01 0.00 -0.12 -0.03 0.00 -0.14 126 1 -0.11 0.03 -0.09 0.12 -0.04 0.11 0.12 -0.05 0.13 127 6 -0.02 -0.15 0.08 -0.01 0.02 -0.01 0.01 0.05 -0.02 128 1 0.16 0.11 -0.12 -0.03 -0.01 0.00 -0.05 -0.03 0.03 129 6 0.01 0.00 -0.12 0.01 0.00 -0.12 0.03 0.00 -0.14 130 1 -0.11 -0.03 0.09 -0.12 -0.04 0.11 -0.12 -0.05 0.13 131 6 -0.01 -0.03 0.00 -0.01 -0.06 -0.01 -0.02 -0.03 0.00 132 1 0.03 0.04 -0.01 0.06 0.07 -0.01 0.01 0.04 -0.01 133 6 -0.02 0.16 -0.08 0.01 0.02 -0.01 -0.01 0.05 -0.02 134 1 0.16 -0.11 0.12 0.03 -0.01 0.00 0.05 -0.03 0.03 135 6 -0.02 0.05 -0.06 -0.03 0.06 -0.07 0.01 0.02 -0.03 136 1 0.07 -0.07 0.05 0.08 -0.09 0.06 0.05 -0.03 0.02 137 6 -0.03 -0.17 0.05 -0.02 -0.03 0.01 -0.01 -0.06 0.02 138 1 0.16 0.17 0.00 0.02 0.04 0.00 0.05 0.06 0.00 139 6 -0.01 -0.03 0.06 0.00 -0.04 0.07 -0.02 -0.02 0.04 140 1 0.06 0.01 -0.05 0.09 0.01 -0.07 0.03 0.00 -0.05 141 6 0.02 -0.10 -0.10 0.03 -0.04 -0.04 -0.01 0.01 0.01 142 1 -0.13 0.11 0.05 -0.03 0.05 0.02 0.01 -0.02 -0.01 143 6 0.02 0.09 0.12 -0.01 0.03 0.03 0.00 -0.01 -0.01 144 1 -0.14 -0.04 -0.14 -0.05 -0.01 -0.02 0.02 0.00 0.01 145 6 0.02 0.02 0.13 0.02 0.02 0.12 0.01 0.02 0.14 146 1 -0.12 -0.06 -0.11 -0.11 -0.06 -0.11 -0.14 -0.06 -0.12 147 6 0.00 0.02 0.00 0.00 0.05 0.02 0.02 0.01 0.00 148 1 0.01 0.00 0.00 0.05 -0.03 -0.02 0.02 0.01 0.01 149 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.04 151 1 0.00 0.00 0.00 0.00 -0.08 -0.08 0.00 -0.27 -0.19 152 1 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 0.22 -0.04 430 431 432 A A A Frequencies -- 1882.1292 3188.4278 3188.4556 Red. masses -- 1.1083 1.0860 1.0860 Frc consts -- 2.3131 6.5045 6.5048 IR Inten -- 78.9556 0.0092 0.5048 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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0.00 0.00 90 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 110 1 0.33 -0.10 -0.16 -0.09 0.03 0.04 -0.05 0.02 0.02 111 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 112 1 -0.21 -0.10 0.06 0.06 0.03 -0.02 0.23 0.11 -0.07 113 6 0.03 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 114 1 -0.35 -0.15 -0.13 0.10 0.04 0.04 -0.08 -0.03 -0.03 115 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 116 1 0.19 0.07 -0.08 -0.05 -0.02 0.02 0.24 0.09 -0.10 117 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 118 1 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.25 0.06 -0.12 119 6 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 120 1 -0.25 -0.13 -0.05 0.07 0.04 0.01 0.16 0.09 0.03 121 6 -0.04 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 122 1 0.41 -0.23 -0.02 -0.11 0.06 0.01 -0.10 0.05 0.00 123 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 124 1 -0.33 0.01 -0.18 0.09 0.00 0.05 -0.10 0.00 -0.05 125 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.01 126 1 0.22 -0.02 -0.12 -0.06 0.01 0.03 0.20 -0.02 -0.11 127 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 128 1 0.05 -0.02 0.01 -0.01 0.01 0.00 -0.25 0.14 -0.03 129 6 0.01 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 130 1 -0.06 -0.01 -0.03 -0.22 -0.02 -0.12 -0.23 -0.02 -0.12 131 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 132 1 0.07 -0.04 -0.01 0.25 -0.13 -0.05 -0.19 0.10 0.04 133 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 134 1 -0.01 -0.01 0.00 -0.05 -0.02 0.01 0.28 0.15 -0.04 135 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 136 1 0.01 0.00 0.00 0.03 0.01 -0.01 0.28 0.06 -0.14 137 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 138 1 0.06 -0.03 0.02 0.21 -0.10 0.06 -0.26 0.13 -0.07 139 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 0.01 140 1 -0.05 0.02 -0.02 -0.19 0.07 -0.08 -0.27 0.10 -0.12 141 6 0.01 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.00 142 1 -0.09 -0.03 -0.04 -0.33 -0.10 -0.16 0.06 0.02 0.03 143 6 -0.01 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 0.00 144 1 0.10 -0.04 -0.04 0.35 -0.15 -0.13 0.09 -0.04 -0.03 145 6 -0.01 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 0.00 146 1 0.09 0.00 -0.05 0.33 0.01 -0.18 0.11 0.00 -0.06 147 6 0.01 0.01 0.00 0.04 0.02 0.00 -0.01 0.00 0.00 148 1 -0.11 -0.06 -0.01 -0.41 -0.23 -0.02 0.11 0.06 0.01 149 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 436 437 438 A A A Frequencies -- 3191.6000 3197.7247 3197.7272 Red. masses -- 1.0864 1.0865 1.0865 Frc consts -- 6.5199 6.5458 6.5458 IR Inten -- 0.0627 0.4804 0.2096 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 -0.01 0.00 0.00 -0.02 0.01 0.01 0.01 0.00 -0.01 110 1 0.06 -0.02 -0.03 0.22 -0.07 -0.10 -0.16 0.05 0.08 111 6 0.02 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 112 1 -0.26 -0.13 0.07 -0.15 -0.08 0.04 0.12 0.06 -0.03 113 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 114 1 0.09 0.04 0.03 -0.06 -0.03 -0.02 0.05 0.02 0.02 115 6 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 116 1 -0.27 -0.10 0.12 -0.29 -0.10 0.12 0.22 0.08 -0.09 117 6 -0.02 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 118 1 0.28 -0.06 0.14 0.21 -0.05 0.10 -0.16 0.04 -0.08 119 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 120 1 -0.19 -0.10 -0.04 0.23 0.12 0.05 -0.17 -0.09 -0.04 121 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 122 1 0.11 -0.06 -0.01 -0.32 0.18 0.02 0.24 -0.13 -0.01 123 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 124 1 0.11 0.00 0.06 -0.16 0.00 -0.09 0.12 0.00 0.07 125 6 0.02 0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 -0.01 126 1 -0.23 0.02 0.12 0.32 -0.03 -0.17 -0.24 0.02 0.13 127 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 128 1 0.28 -0.15 0.04 -0.06 0.03 -0.01 0.04 -0.02 0.01 129 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.03 0.00 -0.01 130 1 -0.20 -0.02 -0.11 0.24 0.02 0.13 0.32 0.03 0.17 131 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 132 1 -0.16 0.09 0.03 0.17 -0.09 -0.04 0.23 -0.12 -0.05 133 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 134 1 0.25 0.14 -0.03 -0.04 -0.02 0.01 -0.06 -0.03 0.01 135 6 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.01 136 1 0.25 0.06 -0.12 0.15 0.04 -0.08 0.21 0.05 -0.10 137 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 138 1 -0.23 0.11 -0.07 -0.12 0.06 -0.03 -0.15 0.08 -0.04 139 6 0.02 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 140 1 -0.24 0.09 -0.10 -0.22 0.08 -0.09 -0.29 0.10 -0.12 141 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 142 1 0.05 0.02 0.02 0.16 0.05 0.08 0.22 0.07 0.10 143 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 144 1 0.08 -0.03 -0.03 -0.05 0.02 0.02 -0.06 0.03 0.02 145 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 146 1 0.10 0.00 -0.05 -0.12 0.00 0.07 -0.16 0.00 0.09 147 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.03 0.01 0.00 148 1 0.10 0.05 0.00 -0.24 -0.13 -0.01 -0.32 -0.18 -0.02 149 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 439 440 441 A A A Frequencies -- 3198.4029 3198.4039 3208.7248 Red. masses -- 1.0863 1.0863 1.0937 Frc consts -- 6.5471 6.5471 6.6345 IR Inten -- 0.0031 0.0211 0.0638 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 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6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 110 1 -0.12 0.04 0.06 0.21 -0.06 -0.10 0.03 -0.01 -0.02 111 6 0.00 0.00 0.00 0.03 0.02 -0.01 0.01 0.00 0.00 112 1 -0.03 -0.02 0.01 -0.34 -0.17 0.10 -0.06 -0.03 0.02 113 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 114 1 -0.04 -0.02 -0.02 0.34 0.14 0.13 0.06 0.02 0.02 115 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 116 1 0.15 0.05 -0.06 0.05 0.02 -0.02 0.01 0.00 0.00 117 6 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 118 1 0.13 -0.03 0.06 -0.18 0.04 -0.09 -0.03 0.01 -0.02 119 6 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 120 1 -0.13 -0.07 -0.03 -0.25 -0.13 -0.05 -0.04 -0.02 -0.01 121 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 122 1 -0.13 0.07 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 123 6 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.01 0.00 0.00 124 1 0.03 0.00 0.01 0.40 -0.01 0.22 0.07 0.00 0.04 125 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 126 1 0.10 -0.01 -0.05 0.22 -0.02 -0.12 0.04 0.00 -0.02 127 6 0.00 0.00 0.00 0.03 -0.02 0.01 0.01 0.00 0.00 128 1 0.06 -0.03 0.01 -0.39 0.21 -0.05 -0.07 0.04 -0.01 129 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 130 1 0.24 0.02 0.13 -0.04 0.00 -0.02 0.22 0.02 0.12 131 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 132 1 -0.33 0.17 0.07 0.04 -0.02 -0.01 -0.25 0.13 0.05 133 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.03 0.02 -0.01 134 1 0.14 0.08 -0.02 0.07 0.04 -0.01 -0.39 -0.21 0.05 135 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.02 0.00 -0.01 136 1 0.32 0.08 -0.16 0.03 0.01 -0.02 -0.18 -0.04 0.09 137 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 0.01 138 1 -0.08 0.04 -0.02 0.06 -0.03 0.02 -0.34 0.17 -0.10 139 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 140 1 0.37 -0.13 0.16 -0.01 0.00 0.00 0.05 -0.02 0.02 141 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 142 1 -0.31 -0.09 -0.15 -0.03 -0.01 -0.02 0.21 0.06 0.10 143 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 144 1 -0.10 0.04 0.04 -0.06 0.02 0.02 0.34 -0.14 -0.13 145 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.02 146 1 0.07 0.00 -0.04 -0.07 0.00 0.04 0.40 0.01 -0.22 147 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 1 -0.33 -0.19 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 149 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 445 446 447 A A A Frequencies -- 3214.8916 3214.9055 3215.1455 Red. masses -- 1.0932 1.0932 1.0930 Frc consts -- 6.6570 6.6570 6.6568 IR Inten -- 0.2651 48.0374 0.2251 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 110 1 -0.29 0.09 0.14 0.25 -0.08 -0.12 -0.11 0.03 0.05 111 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 112 1 -0.11 -0.05 0.03 0.09 0.05 -0.03 -0.23 -0.11 0.07 113 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 114 1 -0.29 -0.12 -0.11 0.25 0.10 0.09 0.01 0.00 0.00 115 6 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.01 116 1 -0.18 -0.06 0.08 0.16 0.06 -0.07 0.20 0.07 -0.09 117 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 118 1 -0.07 0.02 -0.04 0.06 -0.01 0.03 0.28 -0.07 0.14 119 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 120 1 0.15 0.08 0.03 -0.13 -0.07 -0.03 0.26 0.14 0.05 121 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 122 1 0.22 -0.12 -0.01 -0.19 0.10 0.01 0.14 -0.08 -0.01 123 6 -0.03 0.00 -0.02 0.02 0.00 0.01 0.01 0.00 0.00 124 1 0.30 -0.01 0.17 -0.26 0.00 -0.15 -0.06 0.00 -0.03 125 6 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 126 1 0.24 -0.02 -0.13 -0.20 0.02 0.11 -0.17 0.02 0.09 127 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 128 1 0.04 -0.02 0.00 -0.03 0.02 0.00 -0.27 0.15 -0.04 129 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 130 1 0.20 0.02 0.11 0.24 0.02 0.13 -0.17 -0.02 -0.09 131 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 132 1 0.13 -0.07 -0.03 0.15 -0.08 -0.03 0.26 -0.14 -0.06 133 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 134 1 0.03 0.02 0.00 0.04 0.02 0.00 -0.27 -0.15 0.04 135 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 136 1 -0.06 -0.01 0.03 -0.07 -0.02 0.04 0.28 0.07 -0.14 137 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 138 1 -0.09 0.04 -0.03 -0.11 0.05 -0.03 -0.23 0.12 -0.07 139 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 140 1 -0.16 0.06 -0.07 -0.18 0.06 -0.08 0.20 -0.07 0.09 141 6 0.02 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 142 1 -0.25 -0.08 -0.12 -0.29 -0.09 -0.14 -0.11 -0.03 -0.05 143 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 144 1 -0.25 0.10 0.09 -0.29 0.12 0.11 0.01 0.00 0.00 145 6 -0.02 0.00 0.01 -0.03 0.00 0.02 0.01 0.00 0.00 146 1 0.26 0.00 -0.15 0.30 0.01 -0.17 -0.06 0.00 0.03 147 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 148 1 0.19 0.10 0.01 0.22 0.12 0.01 0.14 0.08 0.01 149 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 448 449 450 A A A Frequencies -- 3215.1609 3217.7392 3217.8803 Red. masses -- 1.0930 1.0932 1.0932 Frc consts -- 6.6568 6.6690 6.6696 IR Inten -- 48.7064 313.7367 0.0103 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.02 -0.01 -0.01 110 1 -0.11 0.03 0.05 0.20 -0.06 -0.10 -0.20 0.06 0.10 111 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 112 1 -0.23 -0.12 0.07 0.20 0.10 -0.05 -0.19 -0.10 0.05 113 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 114 1 0.01 0.00 0.00 0.19 0.08 0.07 -0.19 -0.08 -0.07 115 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 116 1 0.20 0.07 -0.09 0.18 0.07 -0.08 -0.18 -0.07 0.08 117 6 -0.02 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 118 1 0.28 -0.07 0.14 0.20 -0.05 0.10 -0.19 0.05 -0.10 119 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.00 120 1 0.26 0.14 0.06 0.20 0.11 0.04 -0.20 -0.10 -0.04 121 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 122 1 0.14 -0.08 -0.01 0.17 -0.10 -0.01 -0.17 0.10 0.01 123 6 0.01 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 124 1 -0.06 0.00 -0.03 0.20 0.00 0.11 -0.20 0.00 -0.11 125 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 126 1 -0.17 0.02 0.09 0.20 -0.02 -0.11 -0.20 0.02 0.11 127 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 128 1 -0.27 0.15 -0.04 0.21 -0.11 0.03 -0.21 0.11 -0.03 129 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 130 1 0.17 0.02 0.09 0.20 0.02 0.11 0.20 0.02 0.11 131 6 0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 132 1 -0.26 0.14 0.05 0.20 -0.10 -0.04 0.20 -0.11 -0.04 133 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 134 1 0.27 0.15 -0.04 0.21 0.11 -0.03 0.21 0.11 -0.03 135 6 0.02 0.01 -0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 136 1 -0.28 -0.07 0.14 0.19 0.05 -0.10 0.20 0.05 -0.10 137 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 138 1 0.23 -0.11 0.07 0.19 -0.10 0.05 0.20 -0.10 0.05 139 6 0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 140 1 -0.20 0.07 -0.09 0.18 -0.06 0.08 0.18 -0.07 0.08 141 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 142 1 0.11 0.03 0.05 0.20 0.06 0.10 0.20 0.06 0.10 143 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 144 1 -0.01 0.00 0.00 0.19 -0.08 -0.07 0.19 -0.08 -0.07 145 6 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 146 1 0.06 0.00 -0.03 0.20 0.00 -0.11 0.20 0.00 -0.11 147 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 148 1 -0.14 -0.08 -0.01 0.17 0.10 0.01 0.17 0.10 0.01 149 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 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 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 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 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 6 and mass 12.00000 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 6 and mass 12.00000 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 6 and mass 12.00000 Atom 75 has atomic number 6 and mass 12.00000 Atom 76 has atomic number 6 and mass 12.00000 Atom 77 has atomic number 6 and mass 12.00000 Atom 78 has atomic number 6 and mass 12.00000 Atom 79 has atomic number 6 and mass 12.00000 Atom 80 has atomic number 6 and mass 12.00000 Atom 81 has atomic number 6 and mass 12.00000 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 6 and mass 12.00000 Atom 84 has atomic number 6 and mass 12.00000 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 6 and mass 12.00000 Atom 88 has atomic number 6 and mass 12.00000 Atom 89 has atomic number 6 and mass 12.00000 Atom 90 has atomic number 6 and mass 12.00000 Atom 91 has atomic number 6 and mass 12.00000 Atom 92 has atomic number 6 and mass 12.00000 Atom 93 has atomic number 6 and mass 12.00000 Atom 94 has atomic number 6 and mass 12.00000 Atom 95 has atomic number 6 and mass 12.00000 Atom 96 has atomic number 6 and mass 12.00000 Atom 97 has atomic number 6 and mass 12.00000 Atom 98 has atomic number 6 and mass 12.00000 Atom 99 has atomic number 6 and mass 12.00000 Atom 100 has atomic number 6 and mass 12.00000 Atom 101 has atomic number 6 and mass 12.00000 Atom 102 has atomic number 6 and mass 12.00000 Atom 103 has atomic number 6 and mass 12.00000 Atom 104 has atomic number 6 and mass 12.00000 Atom 105 has atomic number 6 and mass 12.00000 Atom 106 has atomic number 6 and mass 12.00000 Atom 107 has atomic number 6 and mass 12.00000 Atom 108 has atomic number 6 and mass 12.00000 Atom 109 has atomic number 6 and mass 12.00000 Atom 110 has atomic number 1 and mass 1.00783 Atom 111 has atomic number 6 and mass 12.00000 Atom 112 has atomic number 1 and mass 1.00783 Atom 113 has atomic number 6 and mass 12.00000 Atom 114 has atomic number 1 and mass 1.00783 Atom 115 has atomic number 6 and mass 12.00000 Atom 116 has atomic number 1 and mass 1.00783 Atom 117 has atomic number 6 and mass 12.00000 Atom 118 has atomic number 1 and mass 1.00783 Atom 119 has atomic number 6 and mass 12.00000 Atom 120 has atomic number 1 and mass 1.00783 Atom 121 has atomic number 6 and mass 12.00000 Atom 122 has atomic number 1 and mass 1.00783 Atom 123 has atomic number 6 and mass 12.00000 Atom 124 has atomic number 1 and mass 1.00783 Atom 125 has atomic number 6 and mass 12.00000 Atom 126 has atomic number 1 and mass 1.00783 Atom 127 has atomic number 6 and mass 12.00000 Atom 128 has atomic number 1 and mass 1.00783 Atom 129 has atomic number 6 and mass 12.00000 Atom 130 has atomic number 1 and mass 1.00783 Atom 131 has atomic number 6 and mass 12.00000 Atom 132 has atomic number 1 and mass 1.00783 Atom 133 has atomic number 6 and mass 12.00000 Atom 134 has atomic number 1 and mass 1.00783 Atom 135 has atomic number 6 and mass 12.00000 Atom 136 has atomic number 1 and mass 1.00783 Atom 137 has atomic number 6 and mass 12.00000 Atom 138 has atomic number 1 and mass 1.00783 Atom 139 has atomic number 6 and mass 12.00000 Atom 140 has atomic number 1 and mass 1.00783 Atom 141 has atomic number 6 and mass 12.00000 Atom 142 has atomic number 1 and mass 1.00783 Atom 143 has atomic number 6 and mass 12.00000 Atom 144 has atomic number 1 and mass 1.00783 Atom 145 has atomic number 6 and mass 12.00000 Atom 146 has atomic number 1 and mass 1.00783 Atom 147 has atomic number 6 and mass 12.00000 Atom 148 has atomic number 1 and mass 1.00783 Atom 149 has atomic number 6 and mass 12.00000 Atom 150 has atomic number 6 and mass 12.00000 Atom 151 has atomic number 1 and mass 1.00783 Atom 152 has atomic number 1 and mass 1.00783 Molecular mass: 1582.17215 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 1.00000 0.00000 0.00000 Y 0.00000 0.99999 0.00347 Z 0.00000 -0.00347 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00128 0.00055 0.00055 Rotational constants (GHZ): 0.02657 0.01153 0.01144 1 imaginary frequencies ignored. Zero-point vibrational energy 2737148.1 (Joules/Mol) 654.19410 (Kcal/Mol) Warning -- explicit consideration of 129 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.84 96.18 96.57 97.33 147.19 (Kelvin) 148.44 186.55 190.15 198.97 213.57 214.57 245.37 245.77 267.58 275.51 276.62 279.74 280.53 286.61 305.02 306.56 309.46 322.41 327.50 342.17 342.75 348.57 354.77 376.38 379.07 399.50 403.14 405.05 424.80 427.67 443.63 453.21 464.64 466.04 467.33 470.36 480.39 488.74 490.04 494.60 495.34 496.99 500.22 509.85 514.25 523.34 527.62 536.05 540.06 540.28 545.44 554.23 565.24 567.94 575.35 580.92 585.32 587.17 587.57 591.97 597.32 598.19 598.83 604.55 607.68 624.65 625.21 629.87 630.86 633.16 633.60 640.44 651.64 657.51 661.18 663.99 670.58 672.78 677.30 684.65 686.02 702.54 722.40 730.69 731.12 731.84 734.25 734.68 739.74 755.01 761.74 766.74 770.05 772.42 774.94 776.09 785.04 788.70 789.92 811.36 814.63 816.16 820.59 822.17 827.38 828.86 840.63 841.45 844.21 845.09 846.33 846.55 854.72 857.10 860.65 861.27 868.49 872.07 873.04 874.41 877.62 880.52 880.97 889.53 894.01 895.92 901.26 902.76 903.68 911.34 915.42 917.19 924.48 933.99 937.71 939.72 948.26 949.68 949.98 962.86 965.91 967.49 969.62 971.81 973.16 976.46 982.56 987.59 992.37 992.53 997.31 1006.72 1009.93 1017.57 1021.07 1021.96 1022.73 1025.63 1027.13 1028.57 1033.04 1036.75 1037.72 1042.41 1046.24 1046.87 1050.38 1051.85 1053.58 1054.61 1056.16 1059.16 1059.45 1060.69 1063.48 1069.47 1071.36 1073.37 1075.80 1078.49 1083.08 1090.10 1090.27 1091.03 1093.22 1096.18 1097.85 1098.09 1098.96 1101.42 1107.01 1107.55 1109.93 1112.24 1122.84 1128.95 1133.15 1137.33 1140.77 1142.53 1144.04 1144.87 1145.59 1146.57 1149.18 1152.60 1162.25 1162.94 1165.99 1219.65 1225.97 1227.65 1234.86 1247.14 1248.72 1251.17 1251.77 1267.95 1268.64 1304.73 1322.87 1326.24 1333.26 1334.41 1340.96 1341.77 1343.74 1349.92 1353.26 1359.66 1360.29 1364.13 1365.41 1370.33 1381.70 1382.05 1384.62 1385.38 1387.20 1396.77 1421.27 1431.77 1432.17 1441.66 1442.59 1476.73 1498.75 1532.73 1533.70 1535.73 1542.04 1548.91 1555.88 1590.19 1594.71 1604.87 1613.11 1627.96 1641.98 1643.85 1646.37 1650.12 1660.94 1670.06 1677.55 1683.08 1684.68 1685.77 1687.24 1689.86 1709.89 1714.03 1722.20 1723.69 1726.29 1731.73 1737.78 1742.21 1745.29 1746.37 1774.05 1778.13 1778.26 1792.25 1794.62 1796.71 1806.06 1809.20 1809.66 1828.10 1831.06 1832.65 1843.24 1849.20 1849.27 1851.13 1855.58 1866.06 1869.77 1870.40 1882.52 1891.08 1895.12 1897.35 1902.60 1904.68 1909.10 1913.71 1914.19 1916.28 1916.30 1918.97 1930.33 1932.77 1934.82 1943.43 1944.63 1947.03 1948.62 1952.23 1956.95 1957.08 1958.75 1964.10 1966.11 1966.19 1969.90 1970.62 1978.00 1980.79 1991.79 1995.49 1997.94 1998.17 2003.95 2006.01 2013.20 2013.69 2016.18 2017.66 2019.66 2023.98 2024.31 2026.89 2027.24 2031.14 2032.20 2033.44 2036.70 2042.19 2042.56 2048.75 2051.52 2058.81 2064.72 2069.60 2071.24 2074.39 2078.97 2086.63 2093.62 2094.85 2099.60 2102.75 2104.99 2108.91 2111.00 2112.46 2122.54 2125.68 2128.33 2135.96 2142.38 2148.77 2152.82 2158.78 2159.32 2166.58 2168.10 2171.91 2173.35 2177.06 2180.70 2192.78 2205.42 2206.76 2207.66 2207.92 2211.41 2212.47 2220.20 2225.51 2227.70 2228.50 2229.87 2241.35 2247.00 2261.73 2270.07 2274.94 2280.07 2284.81 2287.34 2289.88 2294.20 2301.45 2305.95 2308.49 2309.58 2312.10 2315.68 2321.45 2323.25 2329.20 2333.64 2334.16 2338.79 2341.16 2341.35 2341.83 2342.25 2343.36 2344.64 2707.96 4587.43 4587.47 4591.26 4591.26 4591.99 4591.99 4600.81 4600.81 4601.78 4601.78 4616.63 4616.64 4617.03 4617.03 4625.51 4625.53 4625.87 4625.89 4629.60 4629.81 Zero-point correction= 1.042525 (Hartree/Particle) Thermal correction to Energy= 1.102222 Thermal correction to Enthalpy= 1.103166 Thermal correction to Gibbs Free Energy= 0.969831 Sum of electronic and zero-point Energies= -4966.183369 Sum of electronic and thermal Energies= -4966.123671 Sum of electronic and thermal Enthalpies= -4966.122727 Sum of electronic and thermal Free Energies= -4966.256062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 691.655 300.143 280.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 47.949 Rotational 0.889 2.981 42.635 Vibrational 689.877 294.181 190.043 Vibration 1 0.597 1.971 4.272 Vibration 2 0.598 1.970 4.244 Vibration 3 0.598 1.970 4.236 Vibration 4 0.598 1.970 4.221 Vibration 5 0.604 1.947 3.410 Vibration 6 0.605 1.947 3.394 Vibration 7 0.612 1.924 2.951 Vibration 8 0.612 1.921 2.914 Vibration 9 0.614 1.915 2.827 Vibration 10 0.618 1.904 2.692 Vibration 11 0.618 1.904 2.683 Vibration 12 0.626 1.879 2.430 Vibration 13 0.626 1.878 2.426 Vibration 14 0.632 1.859 2.268 Vibration 15 0.634 1.852 2.213 Vibration 16 0.634 1.851 2.206 Vibration 17 0.635 1.848 2.185 Vibration 18 0.636 1.847 2.180 Vibration 19 0.637 1.841 2.140 Vibration 20 0.643 1.823 2.026 Vibration 21 0.644 1.821 2.017 Vibration 22 0.645 1.818 2.000 Vibration 23 0.649 1.804 1.926 Vibration 24 0.651 1.799 1.898 Vibration 25 0.656 1.783 1.819 Vibration 26 0.656 1.782 1.816 Vibration 27 0.658 1.776 1.786 Vibration 28 0.661 1.768 1.755 Vibration 29 0.669 1.743 1.651 Vibration 30 0.670 1.740 1.639 Vibration 31 0.679 1.715 1.548 Vibration 32 0.680 1.710 1.532 Vibration 33 0.681 1.708 1.524 Vibration 34 0.689 1.683 1.444 Vibration 35 0.691 1.679 1.432 Vibration 36 0.698 1.658 1.371 Vibration 37 0.702 1.645 1.336 Vibration 38 0.708 1.630 1.295 Vibration 39 0.708 1.628 1.290 Vibration 40 0.709 1.626 1.286 Vibration 41 0.711 1.622 1.275 Vibration 42 0.715 1.608 1.241 Vibration 43 0.720 1.596 1.214 Vibration 44 0.720 1.594 1.209 Vibration 45 0.723 1.588 1.195 Vibration 46 0.723 1.587 1.192 Vibration 47 0.724 1.585 1.187 Vibration 48 0.725 1.580 1.177 Vibration 49 0.730 1.566 1.147 Vibration 50 0.733 1.560 1.133 Vibration 51 0.737 1.547 1.106 Vibration 52 0.740 1.541 1.094 Vibration 53 0.744 1.528 1.069 Vibration 54 0.746 1.523 1.058 Vibration 55 0.746 1.522 1.057 Vibration 56 0.749 1.515 1.043 Vibration 57 0.754 1.502 1.019 Vibration 58 0.760 1.485 0.989 Vibration 59 0.762 1.481 0.982 Vibration 60 0.766 1.470 0.963 Vibration 61 0.769 1.462 0.949 Vibration 62 0.772 1.455 0.938 Vibration 63 0.773 1.453 0.933 Vibration 64 0.773 1.452 0.932 Vibration 65 0.775 1.445 0.922 Vibration 66 0.779 1.437 0.909 Vibration 67 0.779 1.436 0.906 Vibration 68 0.779 1.435 0.905 Vibration 69 0.783 1.426 0.891 Vibration 70 0.785 1.422 0.884 Vibration 71 0.795 1.396 0.845 Vibration 72 0.795 1.395 0.844 Vibration 73 0.798 1.388 0.834 Vibration 74 0.799 1.386 0.831 Vibration 75 0.800 1.383 0.826 Vibration 76 0.800 1.382 0.825 Vibration 77 0.805 1.372 0.811 Vibration 78 0.811 1.354 0.787 Vibration 79 0.815 1.345 0.775 Vibration 80 0.817 1.340 0.767 Vibration 81 0.819 1.335 0.762 Vibration 82 0.823 1.325 0.749 Vibration 83 0.825 1.322 0.744 Vibration 84 0.828 1.315 0.735 Vibration 85 0.832 1.304 0.721 Vibration 86 0.833 1.302 0.719 Vibration 87 0.844 1.276 0.688 Vibration 88 0.857 1.245 0.653 Vibration 89 0.863 1.233 0.639 Vibration 90 0.863 1.232 0.638 Vibration 91 0.864 1.231 0.637 Vibration 92 0.865 1.227 0.633 Vibration 93 0.866 1.226 0.632 Vibration 94 0.869 1.219 0.624 Vibration 95 0.880 1.195 0.599 Vibration 96 0.884 1.185 0.588 Vibration 97 0.888 1.177 0.581 Vibration 98 0.890 1.172 0.576 Vibration 99 0.892 1.169 0.572 Vibration 100 0.894 1.165 0.568 Vibration 101 0.894 1.163 0.567 Vibration 102 0.901 1.149 0.553 Vibration 103 0.903 1.144 0.548 Vibration 104 0.904 1.142 0.546 Vibration 105 0.920 1.109 0.516 Vibration 106 0.922 1.104 0.512 Vibration 107 0.923 1.102 0.510 Vibration 108 0.926 1.095 0.504 Vibration 109 0.928 1.093 0.501 Vibration 110 0.931 1.085 0.495 Vibration 111 0.933 1.083 0.493 Vibration 112 0.941 1.065 0.478 Vibration 113 0.942 1.064 0.476 Vibration 114 0.944 1.060 0.473 Vibration 115 0.945 1.059 0.472 Vibration 116 0.945 1.057 0.470 Vibration 117 0.946 1.057 0.470 Vibration 118 0.952 1.044 0.460 Vibration 119 0.953 1.041 0.457 Vibration 120 0.956 1.036 0.453 Vibration 121 0.957 1.035 0.452 Vibration 122 0.962 1.024 0.443 Vibration 123 0.965 1.019 0.439 Vibration 124 0.966 1.017 0.438 Vibration 125 0.967 1.015 0.437 Vibration 126 0.969 1.011 0.433 Vibration 127 0.971 1.006 0.429 Vibration 128 0.972 1.006 0.429 Vibration 129 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot -446.090393 -1027.161090 Total V=0 33.436642 76.990714 Vib (Bot) -464.149948 -1068.744750 Vib (Bot) 1 0.313052D+01 0.495616 1.141199 Vib (Bot) 2 0.308661D+01 0.489482 1.127074 Vib (Bot) 3 0.307408D+01 0.487716 1.123007 Vib (Bot) 4 0.304988D+01 0.484282 1.115101 Vib (Bot) 5 0.200515D+01 0.302147 0.695719 Vib (Bot) 6 0.198801D+01 0.298419 0.687136 Vib (Bot) 7 0.157248D+01 0.196586 0.452656 Vib (Bot) 8 0.154168D+01 0.187993 0.432870 Vib (Bot) 9 0.147098D+01 0.167607 0.385930 Vib (Bot) 10 0.136662D+01 0.135649 0.312343 Vib (Bot) 11 0.135995D+01 0.133524 0.307450 Vib (Bot) 12 0.118148D+01 0.072428 0.166771 Vib (Bot) 13 0.117944D+01 0.071675 0.165039 Vib (Bot) 14 0.107772D+01 0.032504 0.074843 Vib (Bot) 15 0.104460D+01 0.018949 0.043631 Vib (Bot) 16 0.104011D+01 0.017078 0.039323 Vib (Bot) 17 0.102770D+01 0.011865 0.027320 Vib (Bot) 18 0.102458D+01 0.010547 0.024286 Vib (Bot) 19 0.100127D+01 0.000550 0.001266 Vib (Bot) 20 0.936130D+00 -0.028664 -0.066001 Vib (Bot) 21 0.931013D+00 -0.031044 -0.071482 Vib (Bot) 22 0.921515D+00 -0.035498 -0.081736 Vib (Bot) 23 0.881190D+00 -0.054931 -0.126483 Vib (Bot) 24 0.866179D+00 -0.062392 -0.143663 Vib (Bot) 25 0.825320D+00 -0.083378 -0.191984 Vib (Bot) 26 0.823766D+00 -0.084196 -0.193868 Vib (Bot) 27 0.808519D+00 -0.092310 -0.212551 Vib (Bot) 28 0.792806D+00 -0.100833 -0.232177 Vib (Bot) 29 0.741900D+00 -0.129654 -0.298540 Vib (Bot) 30 0.735959D+00 -0.133147 -0.306581 Vib (Bot) 31 0.693266D+00 -0.159100 -0.366342 Vib (Bot) 32 0.686089D+00 -0.163620 -0.376749 Vib (Bot) 33 0.682374D+00 -0.165978 -0.382178 Vib (Bot) 34 0.645830D+00 -0.189882 -0.437219 Vib (Bot) 35 0.640780D+00 -0.193291 -0.445069 Vib (Bot) 36 0.613860D+00 -0.211931 -0.487988 Vib (Bot) 37 0.598552D+00 -0.222898 -0.513241 Vib (Bot) 38 0.581073D+00 -0.235769 -0.542879 Vib (Bot) 39 0.578985D+00 -0.237332 -0.546478 Vib (Bot) 40 0.577069D+00 -0.238772 -0.549794 Vib (Bot) 41 0.572623D+00 -0.242131 -0.557528 Vib (Bot) 42 0.558268D+00 -0.253158 -0.582917 Vib (Bot) 43 0.546737D+00 -0.262222 -0.603788 Vib (Bot) 44 0.544975D+00 -0.263624 -0.607016 Vib (Bot) 45 0.538855D+00 -0.268528 -0.618308 Vib (Bot) 46 0.537877D+00 -0.269317 -0.620126 Vib (Bot) 47 0.535694D+00 -0.271083 -0.624191 Vib (Bot) 48 0.531479D+00 -0.274514 -0.632092 Vib (Bot) 49 0.519174D+00 -0.284687 -0.655517 Vib (Bot) 50 0.513688D+00 -0.289301 -0.666139 Vib (Bot) 51 0.502648D+00 -0.298736 -0.687866 Vib (Bot) 52 0.497572D+00 -0.303144 -0.698015 Vib (Bot) 53 0.487793D+00 -0.311765 -0.717865 Vib (Bot) 54 0.483243D+00 -0.315835 -0.727236 Vib (Bot) 55 0.482996D+00 -0.316057 -0.727748 Vib (Bot) 56 0.477229D+00 -0.321273 -0.739759 Vib (Bot) 57 0.467652D+00 -0.330077 -0.760030 Vib (Bot) 58 0.456043D+00 -0.340994 -0.785169 Vib (Bot) 59 0.453266D+00 -0.343647 -0.791277 Vib (Bot) 60 0.445751D+00 -0.350908 -0.807995 Vib (Bot) 61 0.440221D+00 -0.356329 -0.820478 Vib (Bot) 62 0.435925D+00 -0.360589 -0.830286 Vib (Bot) 63 0.434136D+00 -0.362374 -0.834398 Vib (Bot) 64 0.433748D+00 -0.362763 -0.835292 Vib (Bot) 65 0.429541D+00 -0.366995 -0.845037 Vib (Bot) 66 0.424503D+00 -0.372119 -0.856835 Vib (Bot) 67 0.423691D+00 -0.372951 -0.858751 Vib (Bot) 68 0.423096D+00 -0.373561 -0.860157 Vib (Bot) 69 0.417826D+00 -0.379005 -0.872691 Vib (Bot) 70 0.414988D+00 -0.381964 -0.879505 Vib (Bot) 71 0.400025D+00 -0.397912 -0.916227 Vib (Bot) 72 0.399546D+00 -0.398433 -0.917425 Vib (Bot) 73 0.395572D+00 -0.402775 -0.927423 Vib (Bot) 74 0.394739D+00 -0.403690 -0.929531 Vib (Bot) 75 0.392809D+00 -0.405819 -0.934433 Vib (Bot) 76 0.392441D+00 -0.406226 -0.935370 Vib (Bot) 77 0.386771D+00 -0.412546 -0.949923 Vib (Bot) 78 0.377738D+00 -0.422810 -0.973555 Vib (Bot) 79 0.373113D+00 -0.428159 -0.985873 Vib (Bot) 80 0.370262D+00 -0.431491 -0.993545 Vib (Bot) 81 0.368102D+00 -0.434031 -0.999394 Vib (Bot) 82 0.363094D+00 -0.439981 -1.013094 Vib (Bot) 83 0.361442D+00 -0.441961 -1.017653 Vib (Bot) 84 0.358089D+00 -0.446009 -1.026974 Vib (Bot) 85 0.352714D+00 -0.452577 -1.042098 Vib (Bot) 86 0.351724D+00 -0.453798 -1.044909 Vib (Bot) 87 0.340070D+00 -0.468431 -1.078603 Vib (Bot) 88 0.326728D+00 -0.485814 -1.118629 Vib (Bot) 89 0.321358D+00 -0.493010 -1.135198 Vib (Bot) 90 0.321084D+00 -0.493382 -1.136054 Vib (Bot) 91 0.320625D+00 -0.494003 -1.137485 Vib (Bot) 92 0.319087D+00 -0.496091 -1.142292 Vib (Bot) 93 0.318816D+00 -0.496460 -1.143141 Vib (Bot) 94 0.315629D+00 -0.500823 -1.153188 Vib (Bot) 95 0.306253D+00 -0.513920 -1.183345 Vib (Bot) 96 0.302233D+00 -0.519658 -1.196557 Vib (Bot) 97 0.299289D+00 -0.523909 -1.206346 Vib (Bot) 98 0.297362D+00 -0.526715 -1.212805 Vib (Bot) 99 0.295991D+00 -0.528722 -1.217427 Vib (Bot) 100 0.294538D+00 -0.530858 -1.222346 Vib (Bot) 101 0.293881D+00 -0.531828 -1.224579 Vib (Bot) 102 0.288820D+00 -0.539373 -1.241953 Vib (Bot) 103 0.286784D+00 -0.542445 -1.249025 Vib (Bot) 104 0.286108D+00 -0.543471 -1.251387 Vib (Bot) 105 0.274554D+00 -0.561373 -1.292609 Vib (Bot) 106 0.272844D+00 -0.564086 -1.298856 Vib (Bot) 107 0.272046D+00 -0.565358 -1.301785 Vib (Bot) 108 0.269757D+00 -0.569027 -1.310233 Vib (Bot) 109 0.268948D+00 -0.570332 -1.313239 Vib (Bot) 110 0.266294D+00 -0.574639 -1.323155 Vib (Bot) 111 0.265547D+00 -0.575859 -1.325965 Vib (Bot) 112 0.259693D+00 -0.585539 -1.348254 Vib (Bot) 113 0.259291D+00 -0.586212 -1.349804 Vib (Bot) 114 0.257946D+00 -0.588472 -1.355007 Vib (Bot) 115 0.257514D+00 -0.589199 -1.356681 Vib (Bot) 116 0.256913D+00 -0.590213 -1.359016 Vib (Bot) 117 0.256806D+00 -0.590395 -1.359436 Vib (Bot) 118 0.252889D+00 -0.597070 -1.374805 Vib (Bot) 119 0.251761D+00 -0.599011 -1.379275 Vib (Bot) 120 0.250091D+00 -0.601903 -1.385932 Vib (Bot) 121 0.249797D+00 -0.602413 -1.387106 Vib (Bot) 122 0.246447D+00 -0.608277 -1.400609 Vib (Bot) 123 0.244803D+00 -0.611183 -1.407301 Vib (Bot) 124 0.244359D+00 -0.611971 -1.409115 Vib (Bot) 125 0.243735D+00 -0.613082 -1.411672 Vib (Bot) 126 0.242282D+00 -0.615678 -1.417651 Vib (Bot) 127 0.240975D+00 -0.618029 -1.423064 Vib (Bot) 128 0.240772D+00 -0.618394 -1.423905 Vib (Bot) 129 0.236974D+00 -0.625300 -1.439807 Vib (V=0) 15.377088 35.407053 Vib (V=0) 1 0.367020D+01 0.564689 1.300246 Vib (V=0) 2 0.362685D+01 0.559529 1.288363 Vib (V=0) 3 0.361448D+01 0.558046 1.284948 Vib (V=0) 4 0.359059D+01 0.555166 1.278316 Vib (V=0) 5 0.256655D+01 0.409350 0.942562 Vib (V=0) 6 0.254993D+01 0.406528 0.936064 Vib (V=0) 7 0.215006D+01 0.332451 0.765496 Vib (V=0) 8 0.212073D+01 0.326485 0.751760 Vib (V=0) 9 0.205364D+01 0.312524 0.719612 Vib (V=0) 10 0.195522D+01 0.291195 0.670502 Vib (V=0) 11 0.194896D+01 0.289802 0.667293 Vib (V=0) 12 0.178293D+01 0.251134 0.578257 Vib (V=0) 13 0.178104D+01 0.250675 0.577200 Vib (V=0) 14 0.168805D+01 0.227386 0.523576 Vib (V=0) 15 0.165809D+01 0.219609 0.505669 Vib (V=0) 16 0.165405D+01 0.218548 0.503224 Vib (V=0) 17 0.164287D+01 0.215604 0.496447 Vib (V=0) 18 0.164008D+01 0.214864 0.494742 Vib (V=0) 19 0.161917D+01 0.209292 0.481912 Vib (V=0) 20 0.156129D+01 0.193484 0.445513 Vib (V=0) 21 0.155678D+01 0.192227 0.442620 Vib (V=0) 22 0.154842D+01 0.189890 0.437237 Vib (V=0) 23 0.151316D+01 0.179885 0.414201 Vib (V=0) 24 0.150013D+01 0.176130 0.405554 Vib (V=0) 25 0.146496D+01 0.165827 0.381830 Vib (V=0) 26 0.146363D+01 0.165433 0.380923 Vib (V=0) 27 0.145063D+01 0.161558 0.372000 Vib (V=0) 28 0.143731D+01 0.157549 0.362770 Vib (V=0) 29 0.139466D+01 0.144468 0.332651 Vib (V=0) 30 0.138974D+01 0.142933 0.329116 Vib (V=0) 31 0.135476D+01 0.131863 0.303626 Vib (V=0) 32 0.134895D+01 0.129996 0.299327 Vib (V=0) 33 0.134595D+01 0.129029 0.297101 Vib (V=0) 34 0.131676D+01 0.119506 0.275174 Vib (V=0) 35 0.131277D+01 0.118189 0.272141 Vib (V=0) 36 0.129172D+01 0.111169 0.255976 Vib (V=0) 37 0.127991D+01 0.107181 0.246792 Vib (V=0) 38 0.126658D+01 0.102633 0.236321 Vib (V=0) 39 0.126500D+01 0.102090 0.235072 Vib (V=0) 40 0.126355D+01 0.101592 0.233925 Vib (V=0) 41 0.126020D+01 0.100438 0.231267 Vib (V=0) 42 0.124944D+01 0.096716 0.222697 Vib (V=0) 43 0.124089D+01 0.093734 0.215830 Vib (V=0) 44 0.123959D+01 0.093279 0.214783 Vib (V=0) 45 0.123510D+01 0.091700 0.211148 Vib (V=0) 46 0.123438D+01 0.091448 0.210567 Vib (V=0) 47 0.123278D+01 0.090886 0.209273 Vib (V=0) 48 0.122971D+01 0.089801 0.206774 Vib (V=0) 49 0.122079D+01 0.086642 0.199500 Vib (V=0) 50 0.121685D+01 0.085237 0.196266 Vib (V=0) 51 0.120898D+01 0.082420 0.189778 Vib (V=0) 52 0.120539D+01 0.081128 0.186805 Vib (V=0) 53 0.119853D+01 0.078648 0.181094 Vib (V=0) 54 0.119536D+01 0.077498 0.178446 Vib (V=0) 55 0.119519D+01 0.077436 0.178303 Vib (V=0) 56 0.119119D+01 0.075982 0.174955 Vib (V=0) 57 0.118462D+01 0.073577 0.169418 Vib (V=0) 58 0.117674D+01 0.070680 0.162747 Vib (V=0) 59 0.117487D+01 0.069990 0.161158 Vib (V=0) 60 0.116985D+01 0.068129 0.156872 Vib (V=0) 61 0.116618D+01 0.066765 0.153733 Vib (V=0) 62 0.116335D+01 0.065710 0.151302 Vib (V=0) 63 0.116217D+01 0.065271 0.150292 Vib (V=0) 64 0.116192D+01 0.065176 0.150073 Vib (V=0) 65 0.115917D+01 0.064147 0.147705 Vib (V=0) 66 0.115590D+01 0.062920 0.144878 Vib (V=0) 67 0.115537D+01 0.062722 0.144423 Vib (V=0) 68 0.115499D+01 0.062578 0.144090 Vib (V=0) 69 0.115160D+01 0.061300 0.141149 Vib (V=0) 70 0.114978D+01 0.060615 0.139572 Vib (V=0) 71 0.114033D+01 0.057030 0.131316 Vib (V=0) 72 0.114003D+01 0.056916 0.131054 Vib (V=0) 73 0.113756D+01 0.055973 0.128882 Vib (V=0) 74 0.113704D+01 0.055775 0.128427 Vib (V=0) 75 0.113584D+01 0.055319 0.127377 Vib (V=0) 76 0.113562D+01 0.055232 0.127177 Vib (V=0) 77 0.113213D+01 0.053897 0.124103 Vib (V=0) 78 0.112665D+01 0.051788 0.119246 Vib (V=0) 79 0.112387D+01 0.050716 0.116778 Vib (V=0) 80 0.112217D+01 0.050058 0.115263 Vib (V=0) 81 0.112089D+01 0.049561 0.114119 Vib (V=0) 82 0.111793D+01 0.048415 0.111479 Vib (V=0) 83 0.111696D+01 0.048038 0.110611 Vib (V=0) 84 0.111500D+01 0.047276 0.108856 Vib (V=0) 85 0.111189D+01 0.046061 0.106060 Vib (V=0) 86 0.111132D+01 0.045838 0.105547 Vib (V=0) 87 0.110469D+01 0.043240 0.099563 Vib (V=0) 88 0.109729D+01 0.040320 0.092840 Vib (V=0) 89 0.109437D+01 0.039163 0.090175 Vib (V=0) 90 0.109422D+01 0.039104 0.090040 Vib (V=0) 91 0.109397D+01 0.039005 0.089813 Vib (V=0) 92 0.109314D+01 0.038676 0.089055 Vib (V=0) 93 0.109300D+01 0.038618 0.088922 Vib (V=0) 94 0.109129D+01 0.037939 0.087359 Vib (V=0) 95 0.108634D+01 0.035964 0.082811 Vib (V=0) 96 0.108425D+01 0.035128 0.080886 Vib (V=0) 97 0.108273D+01 0.034520 0.079485 Vib (V=0) 98 0.108174D+01 0.034124 0.078573 Vib (V=0) 99 0.108104D+01 0.033843 0.077926 Vib (V=0) 100 0.108030D+01 0.033546 0.077243 Vib (V=0) 101 0.107997D+01 0.033412 0.076934 Vib (V=0) 102 0.107742D+01 0.032386 0.074572 Vib (V=0) 103 0.107641D+01 0.031977 0.073629 Vib (V=0) 104 0.107607D+01 0.031841 0.073316 Vib (V=0) 105 0.107042D+01 0.029554 0.068052 Vib (V=0) 106 0.106960D+01 0.029221 0.067284 Vib (V=0) 107 0.106922D+01 0.029066 0.066927 Vib (V=0) 108 0.106813D+01 0.028623 0.065907 Vib (V=0) 109 0.106774D+01 0.028467 0.065548 Vib (V=0) 110 0.106649D+01 0.027957 0.064374 Vib (V=0) 111 0.106614D+01 0.027814 0.064045 Vib (V=0) 112 0.106342D+01 0.026704 0.061489 Vib (V=0) 113 0.106323D+01 0.026629 0.061315 Vib (V=0) 114 0.106262D+01 0.026376 0.060733 Vib (V=0) 115 0.106242D+01 0.026295 0.060547 Vib (V=0) 116 0.106214D+01 0.026183 0.060288 Vib (V=0) 117 0.106209D+01 0.026163 0.060242 Vib (V=0) 118 0.106031D+01 0.025435 0.058566 Vib (V=0) 119 0.105981D+01 0.025227 0.058087 Vib (V=0) 120 0.105906D+01 0.024920 0.057379 Vib (V=0) 121 0.105893D+01 0.024866 0.057255 Vib (V=0) 122 0.105744D+01 0.024254 0.055848 Vib (V=0) 123 0.105671D+01 0.023957 0.055163 Vib (V=0) 124 0.105652D+01 0.023877 0.054978 Vib (V=0) 125 0.105624D+01 0.023764 0.054719 Vib (V=0) 126 0.105561D+01 0.023503 0.054117 Vib (V=0) 127 0.105504D+01 0.023269 0.053578 Vib (V=0) 128 0.105495D+01 0.023232 0.053495 Vib (V=0) 129 0.105331D+01 0.022558 0.051941 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.247364D+10 9.393336 21.628955 Rotational 0.463680D+09 8.666218 19.954705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000885 -0.000012220 0.000009498 2 6 -0.000005249 -0.000004376 0.000017090 3 6 0.000000707 -0.000016638 0.000020790 4 6 0.000000421 0.000004293 0.000020066 5 6 -0.000000745 0.000001103 0.000016270 6 6 -0.000001406 0.000011133 0.000011194 7 6 0.000002081 0.000013777 0.000013894 8 6 -0.000001543 0.000019741 0.000002031 9 6 0.000000254 0.000020582 0.000007488 10 6 0.000000493 0.000017836 -0.000011846 11 6 -0.000001361 0.000017976 -0.000007565 12 6 0.000001578 -0.000008600 -0.000008745 13 6 -0.000004153 -0.000018918 -0.000004246 14 6 0.000001688 -0.000024649 -0.000011500 15 6 0.000001954 -0.000013580 0.000016125 16 6 -0.000002074 -0.000020300 0.000007651 17 6 -0.000007558 -0.000005155 0.000012620 18 6 0.000004491 -0.000012303 0.000014486 19 6 -0.000003624 0.000006019 0.000017427 20 6 0.000000570 -0.000004421 0.000022641 21 6 0.000000120 0.000011664 0.000011501 22 6 -0.000000858 0.000014877 0.000012478 23 6 -0.000000208 0.000020040 0.000001458 24 6 0.000000465 0.000020229 0.000006297 25 6 -0.000000074 0.000018874 -0.000013365 26 6 -0.000000504 0.000017830 -0.000007318 27 6 0.000000635 0.000005686 -0.000014824 28 6 -0.000001253 -0.000003828 -0.000019976 29 6 -0.000003342 0.000001081 -0.000022251 30 6 0.000011488 -0.000009308 -0.000008650 31 6 -0.000005873 -0.000010698 -0.000011781 32 6 0.000019725 0.000001948 -0.000011281 33 6 0.000004877 -0.000021048 -0.000005053 34 6 -0.000041623 0.000005923 0.000041109 35 6 0.000014178 -0.000053882 0.000005025 36 6 0.000002274 0.000010981 0.000019870 37 6 -0.000012708 -0.000011212 0.000005023 38 6 -0.000000051 0.000007072 0.000016645 39 6 0.000001321 -0.000000661 0.000019067 40 6 -0.000000597 0.000013683 0.000012086 41 6 0.000000270 0.000014199 0.000014092 42 6 0.000000433 0.000021279 0.000002496 43 6 -0.000000350 0.000017716 0.000006818 44 6 -0.000000948 0.000018866 0.000002448 45 6 -0.000001051 0.000017735 -0.000011774 46 6 -0.000000667 0.000020786 -0.000007847 47 6 0.000002224 0.000006290 -0.000015744 48 6 -0.000001282 0.000011160 -0.000015611 49 6 0.000001791 -0.000000691 -0.000015595 50 6 0.000001356 0.000000531 -0.000018970 51 6 0.000000364 -0.000030595 0.000003219 52 6 -0.000005165 -0.000013498 -0.000016807 53 6 -0.000056116 -0.000012255 -0.000021775 54 6 -0.000007997 0.000005843 0.000007299 55 6 -0.000002085 -0.000000732 0.000018750 56 6 0.000009679 -0.000033164 0.000012759 57 6 0.000000610 0.000005654 0.000020561 58 6 0.000000420 -0.000001362 0.000016201 59 6 -0.000000559 0.000012764 0.000011794 60 6 0.000001038 0.000012748 0.000011868 61 6 -0.000000551 0.000018656 0.000005517 62 6 -0.000004064 0.000002732 0.000015409 63 6 -0.000001422 0.000012943 0.000012357 64 6 0.000001245 0.000013756 0.000017156 65 6 0.000001183 0.000020730 0.000002749 66 6 -0.000000358 0.000018454 0.000005389 67 6 0.000000238 0.000016812 -0.000010938 68 6 0.000000885 0.000017291 -0.000006859 69 6 -0.000000780 0.000005111 -0.000017916 70 6 -0.000000602 0.000012135 -0.000017687 71 6 0.000001585 -0.000006706 -0.000022917 72 6 -0.000003976 0.000002312 -0.000016639 73 6 -0.000002270 -0.000021574 -0.000000378 74 6 0.000000047 -0.000003972 -0.000013617 75 6 -0.000012358 -0.000017206 0.000009706 76 6 0.000007195 -0.000027523 -0.000014019 77 6 0.000004150 -0.000017531 0.000015788 78 6 -0.000004099 -0.000022933 0.000004200 79 6 -0.000000366 -0.000005828 0.000015806 80 6 0.000004955 -0.000008964 0.000010303 81 6 0.000001164 0.000000908 0.000018405 82 6 0.000000436 0.000004645 -0.000017751 83 6 -0.000000234 0.000011392 -0.000015289 84 6 -0.000000736 -0.000002860 -0.000020598 85 6 -0.000000463 0.000001735 -0.000016683 86 6 -0.000002293 -0.000014678 -0.000013902 87 6 -0.000002985 -0.000010810 -0.000013206 88 6 0.000000228 -0.000018825 -0.000002216 89 6 0.000006004 -0.000017978 -0.000005680 90 6 -0.000001926 -0.000019275 0.000005631 91 6 0.000000643 0.000006415 -0.000017752 92 6 -0.000001233 0.000010011 -0.000015181 93 6 0.000001050 -0.000002604 -0.000019794 94 6 0.000000328 0.000000414 -0.000017172 95 6 0.000001584 -0.000011690 -0.000012437 96 6 0.000000248 0.000017473 -0.000011948 97 6 0.000000388 0.000016708 -0.000006325 98 6 -0.000000443 0.000011438 -0.000015265 99 6 0.000000089 -0.000017019 0.000014541 100 6 -0.000001117 -0.000011610 0.000013830 101 6 0.000000007 0.000004319 0.000018990 102 6 -0.000001107 0.000012973 0.000014176 103 6 0.000000398 0.000020873 0.000001471 104 6 -0.000000148 0.000018028 -0.000006719 105 6 -0.000001007 0.000006584 -0.000018394 106 6 -0.000000170 0.000000519 -0.000018367 107 6 -0.000002422 -0.000015688 -0.000012670 108 6 -0.000001622 -0.000018167 -0.000007632 109 6 0.000001740 0.000014407 0.000010792 110 1 0.000000199 0.000014995 0.000014772 111 6 0.000000212 0.000000106 0.000023596 112 1 0.000000088 0.000005138 0.000020419 113 6 0.000000452 0.000022330 0.000005850 114 1 0.000000071 0.000021502 0.000002488 115 6 0.000000615 0.000015060 -0.000009676 116 1 -0.000000016 0.000018595 -0.000009990 117 6 0.000001632 0.000011074 -0.000018251 118 1 -0.000000133 0.000009454 -0.000019097 119 6 0.000003129 -0.000003777 -0.000013461 120 1 0.000000327 -0.000003795 -0.000021274 121 6 0.000002682 -0.000014496 -0.000017899 122 1 0.000000193 -0.000015093 -0.000014486 123 6 0.000002217 -0.000015749 -0.000001421 124 1 -0.000000039 -0.000020432 -0.000003165 125 6 0.000001763 -0.000022083 0.000008538 126 1 0.000000204 -0.000017197 0.000010281 127 6 0.000004395 -0.000003159 0.000016381 128 1 -0.000000272 -0.000008731 0.000018520 129 6 0.000001214 -0.000018172 0.000006431 130 1 -0.000000271 -0.000017099 0.000010215 131 6 -0.000000416 -0.000005439 -0.000018295 132 1 -0.000000378 -0.000003522 -0.000021522 133 6 -0.000000770 -0.000004459 0.000020170 134 1 0.000000070 -0.000009596 0.000018316 135 6 -0.000000115 0.000009749 -0.000016736 136 1 0.000000087 0.000009831 -0.000018755 137 6 0.000002851 0.000000904 0.000019405 138 1 -0.000000140 0.000004586 0.000020287 139 6 0.000000892 0.000016237 -0.000010963 140 1 -0.000000036 0.000018769 -0.000009818 141 6 -0.000000167 0.000015740 0.000011824 142 1 -0.000000088 0.000015281 0.000014463 143 6 0.000000696 0.000020316 0.000005424 144 1 -0.000000009 0.000021547 0.000002090 145 6 0.000001223 -0.000019292 -0.000001521 146 1 0.000000064 -0.000020543 -0.000002693 147 6 0.000001386 -0.000012404 -0.000014294 148 1 -0.000000181 -0.000015190 -0.000014304 149 6 0.000028181 -0.000020065 -0.000032271 150 6 0.000052251 -0.000028332 0.000033701 151 1 -0.000011737 -0.000048164 0.000011218 152 1 0.000005040 0.000005419 -0.000016373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056116 RMS 0.000013189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030790 RMS 0.000002277 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12256 0.00819 0.00901 0.01098 0.01108 Eigenvalues --- 0.01124 0.01150 0.01262 0.01372 0.01391 Eigenvalues --- 0.01412 0.01446 0.01447 0.01450 0.01451 Eigenvalues --- 0.01458 0.01487 0.01503 0.01507 0.01522 Eigenvalues --- 0.01534 0.01555 0.01558 0.01561 0.01569 Eigenvalues --- 0.01610 0.01656 0.01682 0.01693 0.01707 Eigenvalues --- 0.01723 0.01730 0.01731 0.01742 0.01764 Eigenvalues --- 0.01785 0.01789 0.01797 0.01800 0.01817 Eigenvalues --- 0.01827 0.01836 0.01849 0.01851 0.01859 Eigenvalues --- 0.01861 0.01864 0.01877 0.01885 0.01886 Eigenvalues --- 0.01891 0.01901 0.01915 0.01916 0.01927 Eigenvalues --- 0.01938 0.01951 0.01957 0.01963 0.01971 Eigenvalues --- 0.01984 0.01985 0.02004 0.02013 0.02021 Eigenvalues --- 0.02043 0.02055 0.02071 0.02075 0.02099 Eigenvalues --- 0.02099 0.02107 0.02107 0.02115 0.02120 Eigenvalues --- 0.02131 0.02138 0.02140 0.02145 0.02147 Eigenvalues --- 0.02154 0.02169 0.02177 0.02182 0.02190 Eigenvalues --- 0.02198 0.02208 0.02219 0.02229 0.02233 Eigenvalues --- 0.02243 0.02244 0.02259 0.02264 0.02278 Eigenvalues --- 0.02293 0.02298 0.02307 0.02311 0.02314 Eigenvalues --- 0.02345 0.02357 0.02361 0.02383 0.02388 Eigenvalues --- 0.02391 0.02394 0.02402 0.02409 0.02417 Eigenvalues --- 0.02418 0.02465 0.02508 0.02520 0.02546 Eigenvalues --- 0.02568 0.02611 0.02644 0.02661 0.02672 Eigenvalues --- 0.02684 0.02714 0.02724 0.02765 0.02850 Eigenvalues --- 0.02854 0.02869 0.02874 0.02950 0.03030 Eigenvalues --- 0.03076 0.03129 0.03166 0.03371 0.03541 Eigenvalues --- 0.03584 0.03618 0.04068 0.04193 0.04702 Eigenvalues --- 0.04953 0.04998 0.05710 0.06378 0.08706 Eigenvalues --- 0.09042 0.10635 0.10716 0.11261 0.11270 Eigenvalues --- 0.11279 0.11287 0.11531 0.11551 0.11609 Eigenvalues --- 0.11628 0.11766 0.11769 0.11841 0.12148 Eigenvalues --- 0.12159 0.12174 0.12178 0.12190 0.12204 Eigenvalues --- 0.12267 0.12269 0.12276 0.12292 0.12906 Eigenvalues --- 0.12949 0.13085 0.13090 0.13269 0.13288 Eigenvalues --- 0.13376 0.13449 0.13491 0.13513 0.13663 Eigenvalues --- 0.13785 0.13864 0.13870 0.14017 0.14060 Eigenvalues --- 0.14080 0.14101 0.14321 0.14350 0.14376 Eigenvalues --- 0.14432 0.14852 0.14888 0.15009 0.15033 Eigenvalues --- 0.15063 0.15155 0.15159 0.15223 0.15426 Eigenvalues --- 0.15507 0.15577 0.15799 0.15818 0.16059 Eigenvalues --- 0.16063 0.16166 0.16210 0.16255 0.16337 Eigenvalues --- 0.16405 0.16560 0.16575 0.16681 0.16866 Eigenvalues --- 0.16893 0.16969 0.17081 0.17122 0.17213 Eigenvalues --- 0.17219 0.17541 0.17731 0.17798 0.17839 Eigenvalues --- 0.17852 0.17881 0.17898 0.17979 0.18180 Eigenvalues --- 0.18252 0.18273 0.18274 0.18307 0.18319 Eigenvalues --- 0.18340 0.18375 0.18385 0.18429 0.18492 Eigenvalues --- 0.18523 0.18770 0.18824 0.19076 0.19268 Eigenvalues --- 0.19394 0.19912 0.19981 0.20208 0.20313 Eigenvalues --- 0.20354 0.20447 0.20523 0.20738 0.20914 Eigenvalues --- 0.20946 0.21057 0.21111 0.21195 0.21412 Eigenvalues --- 0.21429 0.21465 0.21532 0.21620 0.21627 Eigenvalues --- 0.21748 0.21835 0.21844 0.21955 0.22134 Eigenvalues --- 0.22210 0.22232 0.22346 0.22363 0.22876 Eigenvalues --- 0.22988 0.23048 0.23429 0.23683 0.23699 Eigenvalues --- 0.23735 0.23777 0.23829 0.24036 0.24189 Eigenvalues --- 0.24517 0.24908 0.25583 0.25626 0.25779 Eigenvalues --- 0.26006 0.26189 0.26301 0.26330 0.26364 Eigenvalues --- 0.26400 0.26479 0.26590 0.26612 0.26816 Eigenvalues --- 0.26847 0.26988 0.27018 0.27155 0.27294 Eigenvalues --- 0.27326 0.27450 0.27505 0.27728 0.27774 Eigenvalues --- 0.27885 0.27915 0.27962 0.28065 0.28073 Eigenvalues --- 0.28213 0.28328 0.28349 0.28419 0.28420 Eigenvalues --- 0.28611 0.28704 0.28788 0.28833 0.28976 Eigenvalues --- 0.29477 0.29686 0.29807 0.30027 0.30136 Eigenvalues --- 0.30331 0.30447 0.30525 0.30633 0.30709 Eigenvalues --- 0.30720 0.31299 0.31772 0.31858 0.32177 Eigenvalues --- 0.32232 0.32341 0.32388 0.32613 0.32658 Eigenvalues --- 0.32938 0.33025 0.33203 0.33341 0.33487 Eigenvalues --- 0.33873 0.33910 0.34105 0.34145 0.34242 Eigenvalues --- 0.34734 0.34740 0.34852 0.35011 0.35033 Eigenvalues --- 0.35227 0.35346 0.35521 0.35600 0.35783 Eigenvalues --- 0.35856 0.36121 0.36148 0.36157 0.36174 Eigenvalues --- 0.36185 0.36197 0.36209 0.36291 0.36394 Eigenvalues --- 0.36394 0.36413 0.36425 0.36438 0.36464 Eigenvalues --- 0.36492 0.36574 0.36610 0.36613 0.36650 Eigenvalues --- 0.36769 0.36888 0.37046 0.37125 0.37330 Eigenvalues --- 0.37921 0.37925 0.38120 0.38313 0.38505 Eigenvalues --- 0.38670 0.38699 0.38725 0.38764 0.38872 Eigenvalues --- 0.39011 0.39222 0.39405 0.39590 0.39613 Eigenvalues --- 0.39691 0.39866 0.40016 0.40238 0.40279 Eigenvalues --- 0.40332 0.40505 0.40860 0.40971 0.41065 Eigenvalues --- 0.41091 0.41276 0.41299 0.41309 0.41355 Eigenvalues --- 0.41394 0.41445 0.41555 0.41778 0.41806 Eigenvalues --- 0.41868 0.41874 0.42039 0.42138 0.42776 Eigenvalues --- 0.43014 0.43091 0.43192 0.43209 0.43255 Eigenvalues --- 0.43278 0.43490 0.43570 0.45014 0.46060 Eigenvalues --- 0.48117 0.48192 0.48224 0.48269 0.49393 Eigenvalues --- 0.49532 0.49608 0.49612 0.49708 0.49723 Eigenvectors required to have negative eigenvalues: R207 R206 R209 D394 D256 1 0.54598 0.45339 -0.37418 -0.24099 0.24096 D390 D260 A398 R205 D259 1 -0.24019 0.24016 0.17914 -0.14073 -0.06250 Angle between quadratic step and forces= 59.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007469 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75065 -0.00001 0.00000 -0.00003 -0.00003 2.75062 R2 2.67473 0.00000 0.00000 0.00001 0.00001 2.67473 R3 2.69934 0.00000 0.00000 0.00001 0.00001 2.69936 R4 2.67672 0.00000 0.00000 0.00002 0.00001 2.67674 R5 2.71381 0.00000 0.00000 0.00000 0.00000 2.71381 R6 2.71496 0.00000 0.00000 -0.00002 -0.00002 2.71494 R7 2.69905 0.00000 0.00000 0.00002 0.00002 2.69908 R8 2.71016 0.00000 0.00000 -0.00001 -0.00001 2.71015 R9 2.67608 0.00000 0.00000 -0.00001 -0.00001 2.67608 R10 2.70115 0.00000 0.00000 0.00001 0.00001 2.70115 R11 2.67956 0.00000 0.00000 -0.00001 -0.00001 2.67955 R12 2.69881 0.00000 0.00000 0.00001 0.00001 2.69881 R13 2.71436 0.00000 0.00000 -0.00002 -0.00002 2.71434 R14 2.67966 0.00000 0.00000 0.00000 0.00000 2.67966 R15 2.71234 0.00000 0.00000 -0.00001 -0.00001 2.71233 R16 2.67978 0.00000 0.00000 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0.00033 0.00033 -1.87747 D757 -3.14126 0.00000 0.00000 -0.00033 -0.00033 -3.14159 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-6.066520D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4556 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4154 -DE/DX = 0.0 ! ! R3 R(1,125) 1.4284 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4165 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4361 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4367 -DE/DX = 0.0 ! ! R7 R(3,127) 1.4283 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4342 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4161 -DE/DX = 0.0 ! ! R10 R(4,20) 1.4294 -DE/DX = 0.0 ! ! R11 R(5,62) 1.418 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4281 -DE/DX = 0.0 ! ! R13 R(6,9) 1.4364 -DE/DX = 0.0 ! ! R14 R(6,22) 1.418 -DE/DX = 0.0 ! ! R15 R(7,63) 1.4353 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4181 -DE/DX = 0.0 ! ! R17 R(8,11) 1.4354 -DE/DX = 0.0 ! ! R18 R(8,24) 1.4319 -DE/DX = 0.0 ! ! R19 R(9,65) 1.429 -DE/DX = 0.0 ! ! R20 R(10,11) 1.4321 -DE/DX = 0.0 ! ! R21 R(10,26) 1.4321 -DE/DX = 0.0 ! ! R22 R(10,83) 1.4214 -DE/DX = 0.0 ! ! R23 R(11,67) 1.4185 -DE/DX = 0.0 ! ! R24 R(12,14) 1.4545 -DE/DX = 0.0 ! ! R25 R(12,31) 1.4173 -DE/DX = 0.0 ! ! R26 R(12,121) 1.4278 -DE/DX = 0.0 ! ! R27 R(13,14) 1.4164 -DE/DX = 0.0 ! ! R28 R(13,16) 1.4368 -DE/DX = 0.0 ! ! R29 R(13,33) 1.4371 -DE/DX = 0.0 ! ! R30 R(14,123) 1.4293 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4357 -DE/DX = 0.0 ! ! R32 R(15,18) 1.4158 -DE/DX = 0.0 ! ! R33 R(15,35) 1.4259 -DE/DX = 0.0 ! ! R34 R(17,18) 1.4246 -DE/DX = 0.0 ! ! R35 R(17,20) 1.4345 -DE/DX = 0.0 ! ! R36 R(17,37) 1.4242 -DE/DX = 0.0 ! ! R37 R(19,20) 1.4154 -DE/DX = 0.0 ! ! R38 R(19,22) 1.434 -DE/DX = 0.0 ! ! R39 R(19,39) 1.4337 -DE/DX = 0.0 ! ! R40 R(21,22) 1.4307 -DE/DX = 0.0 ! ! R41 R(21,24) 1.4203 -DE/DX = 0.0 ! ! R42 R(21,41) 1.4307 -DE/DX = 0.0 ! ! R43 R(23,24) 1.4319 -DE/DX = 0.0 ! ! R44 R(23,26) 1.4354 -DE/DX = 0.0 ! ! R45 R(23,43) 1.4181 -DE/DX = 0.0 ! ! R46 R(25,26) 1.4185 -DE/DX = 0.0 ! ! R47 R(25,92) 1.4363 -DE/DX = 0.0 ! ! R48 R(25,97) 1.4291 -DE/DX = 0.0 ! ! R49 R(27,29) 1.4535 -DE/DX = 0.0 ! ! R50 R(27,48) 1.4171 -DE/DX = 0.0 ! ! R51 R(27,117) 1.4294 -DE/DX = 0.0 ! ! R52 R(28,29) 1.4183 -DE/DX = 0.0 ! ! R53 R(28,31) 1.4382 -DE/DX = 0.0 ! ! R54 R(28,50) 1.4346 -DE/DX = 0.0 ! ! R55 R(29,119) 1.4287 -DE/DX = 0.0 ! ! R56 R(30,31) 1.435 -DE/DX = 0.0 ! ! R57 R(30,33) 1.4195 -DE/DX = 0.0 ! ! R58 R(30,52) 1.427 -DE/DX = 0.0 ! ! R59 R(32,33) 1.4257 -DE/DX = 0.0 ! ! R60 R(32,35) 1.4504 -DE/DX = 0.0 ! ! R61 R(32,53) 1.4211 -DE/DX = 0.0 ! ! R62 R(34,35) 1.4108 -DE/DX = 0.0 ! ! R63 R(34,37) 1.4218 -DE/DX = 0.0 ! ! R64 R(34,150) 1.483 -DE/DX = 0.0 ! ! R65 R(36,37) 1.4359 -DE/DX = 0.0 ! ! R66 R(36,39) 1.4179 -DE/DX = 0.0 ! ! R67 R(36,56) 1.4359 -DE/DX = 0.0 ! ! R68 R(38,39) 1.4337 -DE/DX = 0.0 ! ! R69 R(38,41) 1.434 -DE/DX = 0.0 ! ! R70 R(38,58) 1.4154 -DE/DX = 0.0 ! ! R71 R(40,41) 1.418 -DE/DX = 0.0 ! ! R72 R(40,43) 1.4364 -DE/DX = 0.0 ! ! R73 R(40,60) 1.4282 -DE/DX = 0.0 ! ! R74 R(42,43) 1.429 -DE/DX = 0.0 ! ! R75 R(42,61) 1.4349 -DE/DX = 0.0 ! ! R76 R(42,97) 1.4162 -DE/DX = 0.0 ! ! R77 R(44,46) 1.4533 -DE/DX = 0.0 ! ! R78 R(44,66) 1.4171 -DE/DX = 0.0 ! ! R79 R(44,113) 1.4294 -DE/DX = 0.0 ! ! R80 R(45,46) 1.417 -DE/DX = 0.0 ! ! R81 R(45,48) 1.438 -DE/DX = 0.0 ! ! R82 R(45,68) 1.4352 -DE/DX = 0.0 ! ! R83 R(46,115) 1.4296 -DE/DX = 0.0 ! ! R84 R(47,48) 1.4344 -DE/DX = 0.0 ! ! R85 R(47,50) 1.4164 -DE/DX = 0.0 ! ! R86 R(47,70) 1.429 -DE/DX = 0.0 ! ! R87 R(49,50) 1.4283 -DE/DX = 0.0 ! ! R88 R(49,52) 1.4355 -DE/DX = 0.0 ! ! R89 R(49,72) 1.418 -DE/DX = 0.0 ! ! R90 R(51,52) 1.4187 -DE/DX = 0.0 ! ! R91 R(51,53) 1.4312 -DE/DX = 0.0 ! ! R92 R(51,74) 1.4328 -DE/DX = 0.0 ! ! R93 R(53,149) 1.4248 -DE/DX = 0.0 ! ! R94 R(54,56) 1.4218 -DE/DX = 0.0 ! ! R95 R(54,78) 1.4108 -DE/DX = 0.0 ! ! R96 R(54,150) 1.4829 -DE/DX = 0.0 ! ! R97 R(55,56) 1.4241 -DE/DX = 0.0 ! ! R98 R(55,58) 1.4345 -DE/DX = 0.0 ! ! R99 R(55,80) 1.4246 -DE/DX = 0.0 ! ! R100 R(57,58) 1.4294 -DE/DX = 0.0 ! ! R101 R(57,60) 1.4161 -DE/DX = 0.0 ! ! R102 R(57,81) 1.4341 -DE/DX = 0.0 ! ! R103 R(59,60) 1.4353 -DE/DX = 0.0 ! ! R104 R(59,61) 1.4378 -DE/DX = 0.0 ! ! R105 R(59,102) 1.4168 -DE/DX = 0.0 ! ! R106 R(61,103) 1.4171 -DE/DX = 0.0 ! ! R107 R(62,64) 1.4534 -DE/DX = 0.0 ! ! R108 R(62,111) 1.428 -DE/DX = 0.0 ! ! R109 R(63,64) 1.4168 -DE/DX = 0.0 ! ! R110 R(63,66) 1.4378 -DE/DX = 0.0 ! ! R111 R(64,109) 1.4295 -DE/DX = 0.0 ! ! R112 R(65,66) 1.4349 -DE/DX = 0.0 ! ! R113 R(65,68) 1.4162 -DE/DX = 0.0 ! ! R114 R(67,68) 1.4291 -DE/DX = 0.0 ! ! R115 R(67,70) 1.4363 -DE/DX = 0.0 ! ! R116 R(69,70) 1.4181 -DE/DX = 0.0 ! ! R117 R(69,72) 1.4346 -DE/DX = 0.0 ! ! R118 R(69,83) 1.432 -DE/DX = 0.0 ! ! R119 R(71,72) 1.4308 -DE/DX = 0.0 ! ! R120 R(71,74) 1.4195 -DE/DX = 0.0 ! ! R121 R(71,85) 1.4308 -DE/DX = 0.0 ! ! R122 R(73,74) 1.4327 -DE/DX = 0.0 ! ! R123 R(73,76) 1.4312 -DE/DX = 0.0 ! ! R124 R(73,87) 1.4187 -DE/DX = 0.0 ! ! R125 R(75,76) 1.4211 -DE/DX = 0.0 ! ! R126 R(75,78) 1.4503 -DE/DX = 0.0 ! ! R127 R(75,89) 1.4257 -DE/DX = 0.0 ! ! R128 R(76,149) 1.4247 -DE/DX = 0.0 ! ! R129 R(77,78) 1.4259 -DE/DX = 0.0 ! ! R130 R(77,80) 1.4158 -DE/DX = 0.0 ! ! R131 R(77,90) 1.4357 -DE/DX = 0.0 ! ! R132 R(79,80) 1.4367 -DE/DX = 0.0 ! ! R133 R(79,81) 1.4361 -DE/DX = 0.0 ! ! R134 R(79,100) 1.4165 -DE/DX = 0.0 ! ! R135 R(81,101) 1.418 -DE/DX = 0.0 ! ! R136 R(82,83) 1.432 -DE/DX = 0.0 ! ! R137 R(82,85) 1.4346 -DE/DX = 0.0 ! ! R138 R(82,92) 1.4181 -DE/DX = 0.0 ! ! R139 R(84,85) 1.418 -DE/DX = 0.0 ! ! R140 R(84,87) 1.4355 -DE/DX = 0.0 ! ! R141 R(84,94) 1.4283 -DE/DX = 0.0 ! ! R142 R(86,87) 1.427 -DE/DX = 0.0 ! ! R143 R(86,89) 1.4195 -DE/DX = 0.0 ! ! R144 R(86,95) 1.435 -DE/DX = 0.0 ! ! R145 R(88,89) 1.437 -DE/DX = 0.0 ! ! R146 R(88,90) 1.4368 -DE/DX = 0.0 ! ! R147 R(88,108) 1.4164 -DE/DX = 0.0 ! ! R148 R(90,99) 1.4154 -DE/DX = 0.0 ! ! R149 R(91,92) 1.429 -DE/DX = 0.0 ! ! R150 R(91,94) 1.4164 -DE/DX = 0.0 ! ! R151 R(91,98) 1.4344 -DE/DX = 0.0 ! ! R152 R(93,94) 1.4346 -DE/DX = 0.0 ! ! R153 R(93,95) 1.4382 -DE/DX = 0.0 ! ! R154 R(93,106) 1.4183 -DE/DX = 0.0 ! ! R155 R(95,107) 1.4173 -DE/DX = 0.0 ! ! R156 R(96,97) 1.4352 -DE/DX = 0.0 ! ! R157 R(96,98) 1.438 -DE/DX = 0.0 ! ! R158 R(96,104) 1.417 -DE/DX = 0.0 ! ! R159 R(98,105) 1.4171 -DE/DX = 0.0 ! ! R160 R(99,100) 1.4556 -DE/DX = 0.0 ! ! R161 R(99,129) 1.4284 -DE/DX = 0.0 ! ! R162 R(100,133) 1.4283 -DE/DX = 0.0 ! ! R163 R(101,102) 1.4534 -DE/DX = 0.0 ! ! R164 R(101,137) 1.428 -DE/DX = 0.0 ! ! R165 R(102,141) 1.4295 -DE/DX = 0.0 ! ! R166 R(103,104) 1.4533 -DE/DX = 0.0 ! ! R167 R(103,143) 1.4294 -DE/DX = 0.0 ! ! R168 R(104,139) 1.4296 -DE/DX = 0.0 ! ! R169 R(105,106) 1.4535 -DE/DX = 0.0 ! ! R170 R(105,135) 1.4294 -DE/DX = 0.0 ! ! R171 R(106,131) 1.4287 -DE/DX = 0.0 ! ! R172 R(107,108) 1.4545 -DE/DX = 0.0 ! ! R173 R(107,147) 1.4278 -DE/DX = 0.0 ! ! R174 R(108,145) 1.4293 -DE/DX = 0.0 ! ! R175 R(109,110) 1.0856 -DE/DX = 0.0 ! ! R176 R(109,113) 1.3741 -DE/DX = 0.0 ! ! R177 R(111,112) 1.0858 -DE/DX = 0.0 ! ! R178 R(111,127) 1.3751 -DE/DX = 0.0 ! ! R179 R(113,114) 1.0857 -DE/DX = 0.0 ! ! R180 R(115,116) 1.0856 -DE/DX = 0.0 ! ! R181 R(115,117) 1.3742 -DE/DX = 0.0 ! ! R182 R(117,118) 1.0856 -DE/DX = 0.0 ! ! R183 R(119,120) 1.0855 -DE/DX = 0.0 ! ! R184 R(119,121) 1.375 -DE/DX = 0.0 ! ! R185 R(121,122) 1.0859 -DE/DX = 0.0 ! ! R186 R(123,124) 1.0856 -DE/DX = 0.0 ! ! R187 R(123,125) 1.3747 -DE/DX = 0.0 ! ! R188 R(125,126) 1.0857 -DE/DX = 0.0 ! ! R189 R(127,128) 1.0856 -DE/DX = 0.0 ! ! R190 R(129,130) 1.0857 -DE/DX = 0.0 ! ! R191 R(129,145) 1.3747 -DE/DX = 0.0 ! ! R192 R(131,132) 1.0855 -DE/DX = 0.0 ! ! R193 R(131,147) 1.375 -DE/DX = 0.0 ! ! R194 R(133,134) 1.0856 -DE/DX = 0.0 ! ! R195 R(133,137) 1.3751 -DE/DX = 0.0 ! ! R196 R(135,136) 1.0856 -DE/DX = 0.0 ! ! R197 R(135,139) 1.3742 -DE/DX = 0.0 ! ! R198 R(137,138) 1.0858 -DE/DX = 0.0 ! ! R199 R(139,140) 1.0856 -DE/DX = 0.0 ! ! R200 R(141,142) 1.0856 -DE/DX = 0.0 ! ! R201 R(141,143) 1.3741 -DE/DX = 0.0 ! ! R202 R(143,144) 1.0857 -DE/DX = 0.0 ! ! R203 R(145,146) 1.0856 -DE/DX = 0.0 ! ! R204 R(147,148) 1.0859 -DE/DX = 0.0 ! ! R205 R(149,150) 1.5672 -DE/DX = 0.0 ! ! R206 R(149,152) 1.4577 -DE/DX = 0.0 ! ! R207 R(150,151) 1.4186 -DE/DX = 0.0 ! ! R208 R(150,152) 1.3053 -DE/DX = 0.0 ! ! R209 R(151,152) 1.054 -DE/DX = 0.0 ! ! A1 A(3,1,16) 117.947 -DE/DX = 0.0 ! ! A2 A(3,1,125) 122.018 -DE/DX = 0.0 ! ! A3 A(16,1,125) 116.5023 -DE/DX = 0.0 ! ! A4 A(3,2,5) 119.4541 -DE/DX = 0.0 ! ! A5 A(3,2,18) 119.7701 -DE/DX = 0.0 ! ! A6 A(5,2,18) 118.0982 -DE/DX = 0.0 ! ! A7 A(1,3,2) 118.0502 -DE/DX = 0.0 ! ! A8 A(1,3,127) 122.1195 -DE/DX = 0.0 ! ! A9 A(2,3,127) 116.5426 -DE/DX = 0.0 ! ! A10 A(5,4,7) 118.464 -DE/DX = 0.0 ! ! A11 A(5,4,20) 119.9731 -DE/DX = 0.0 ! ! A12 A(7,4,20) 118.8417 -DE/DX = 0.0 ! ! A13 A(2,5,4) 118.1017 -DE/DX = 0.0 ! ! A14 A(2,5,62) 119.4167 -DE/DX = 0.0 ! ! A15 A(4,5,62) 119.8638 -DE/DX = 0.0 ! ! A16 A(7,6,9) 118.3043 -DE/DX = 0.0 ! ! A17 A(7,6,22) 119.4385 -DE/DX = 0.0 ! ! A18 A(9,6,22) 118.6387 -DE/DX = 0.0 ! ! A19 A(4,7,6) 118.8799 -DE/DX = 0.0 ! ! A20 A(4,7,63) 118.4806 -DE/DX = 0.0 ! ! A21 A(6,7,63) 119.9344 -DE/DX = 0.0 ! ! A22 A(9,8,11) 118.6343 -DE/DX = 0.0 ! ! A23 A(9,8,24) 119.386 -DE/DX = 0.0 ! ! A24 A(11,8,24) 118.3628 -DE/DX = 0.0 ! ! A25 A(6,9,8) 118.7198 -DE/DX = 0.0 ! ! A26 A(6,9,65) 118.1573 -DE/DX = 0.0 ! ! A27 A(8,9,65) 119.5024 -DE/DX = 0.0 ! ! A28 A(11,10,26) 119.6381 -DE/DX = 0.0 ! ! A29 A(11,10,83) 118.6173 -DE/DX = 0.0 ! ! A30 A(26,10,83) 118.6173 -DE/DX = 0.0 ! ! A31 A(8,11,10) 118.3579 -DE/DX = 0.0 ! ! A32 A(8,11,67) 118.5865 -DE/DX = 0.0 ! ! A33 A(10,11,67) 119.527 -DE/DX = 0.0 ! ! A34 A(14,12,31) 117.5863 -DE/DX = 0.0 ! ! A35 A(14,12,121) 122.1238 -DE/DX = 0.0 ! ! A36 A(31,12,121) 116.74 -DE/DX = 0.0 ! ! A37 A(14,13,16) 119.1592 -DE/DX = 0.0 ! ! A38 A(14,13,33) 120.1066 -DE/DX = 0.0 ! ! A39 A(16,13,33) 117.7404 -DE/DX = 0.0 ! ! A40 A(12,14,13) 118.1777 -DE/DX = 0.0 ! ! A41 A(12,14,123) 122.0411 -DE/DX = 0.0 ! ! A42 A(13,14,123) 116.4843 -DE/DX = 0.0 ! ! A43 A(16,15,18) 118.4633 -DE/DX = 0.0 ! ! A44 A(16,15,35) 120.0051 -DE/DX = 0.0 ! ! A45 A(18,15,35) 119.0388 -DE/DX = 0.0 ! ! A46 A(1,16,13) 119.63 -DE/DX = 0.0 ! ! A47 A(1,16,15) 119.7193 -DE/DX = 0.0 ! ! A48 A(13,16,15) 117.9703 -DE/DX = 0.0 ! ! A49 A(18,17,20) 118.1557 -DE/DX = 0.0 ! ! A50 A(18,17,37) 119.4567 -DE/DX = 0.0 ! ! A51 A(20,17,37) 119.2135 -DE/DX = 0.0 ! ! A52 A(2,18,15) 118.4669 -DE/DX = 0.0 ! ! A53 A(2,18,17) 120.2286 -DE/DX = 0.0 ! ! A54 A(15,18,17) 118.6735 -DE/DX = 0.0 ! ! A55 A(20,19,22) 118.648 -DE/DX = 0.0 ! ! A56 A(20,19,39) 119.2743 -DE/DX = 0.0 ! ! A57 A(22,19,39) 118.6878 -DE/DX = 0.0 ! ! A58 A(4,20,17) 118.4788 -DE/DX = 0.0 ! ! A59 A(4,20,19) 119.5391 -DE/DX = 0.0 ! ! A60 A(17,20,19) 118.7365 -DE/DX = 0.0 ! ! A61 A(22,21,24) 118.8324 -DE/DX = 0.0 ! ! A62 A(22,21,41) 119.3025 -DE/DX = 0.0 ! ! A63 A(24,21,41) 118.8327 -DE/DX = 0.0 ! ! A64 A(6,22,19) 118.7869 -DE/DX = 0.0 ! ! A65 A(6,22,21) 119.3439 -DE/DX = 0.0 ! ! A66 A(19,22,21) 118.5899 -DE/DX = 0.0 ! ! A67 A(24,23,26) 118.3629 -DE/DX = 0.0 ! ! A68 A(24,23,43) 119.386 -DE/DX = 0.0 ! ! A69 A(26,23,43) 118.6342 -DE/DX = 0.0 ! ! A70 A(8,24,21) 118.6805 -DE/DX = 0.0 ! ! A71 A(8,24,23) 119.587 -DE/DX = 0.0 ! ! A72 A(21,24,23) 118.6804 -DE/DX = 0.0 ! ! A73 A(26,25,92) 118.6488 -DE/DX = 0.0 ! ! A74 A(26,25,97) 119.5352 -DE/DX = 0.0 ! ! A75 A(92,25,97) 118.0861 -DE/DX = 0.0 ! ! A76 A(10,26,23) 118.3579 -DE/DX = 0.0 ! ! A77 A(10,26,25) 119.527 -DE/DX = 0.0 ! ! A78 A(23,26,25) 118.5863 -DE/DX = 0.0 ! ! A79 A(29,27,48) 118.0958 -DE/DX = 0.0 ! ! A80 A(29,27,117) 122.037 -DE/DX = 0.0 ! ! A81 A(48,27,117) 116.5406 -DE/DX = 0.0 ! ! A82 A(29,28,31) 119.4443 -DE/DX = 0.0 ! ! A83 A(29,28,50) 119.7175 -DE/DX = 0.0 ! ! A84 A(31,28,50) 118.2735 -DE/DX = 0.0 ! ! A85 A(27,29,28) 117.9391 -DE/DX = 0.0 ! ! A86 A(27,29,119) 122.2738 -DE/DX = 0.0 ! ! A87 A(28,29,119) 116.626 -DE/DX = 0.0 ! ! A88 A(31,30,33) 118.7903 -DE/DX = 0.0 ! ! A89 A(31,30,52) 119.8107 -DE/DX = 0.0 ! ! A90 A(33,30,52) 118.5608 -DE/DX = 0.0 ! ! A91 A(12,31,28) 119.2273 -DE/DX = 0.0 ! ! A92 A(12,31,30) 119.9413 -DE/DX = 0.0 ! ! A93 A(28,31,30) 118.2901 -DE/DX = 0.0 ! ! A94 A(33,32,35) 117.7691 -DE/DX = 0.0 ! ! A95 A(33,32,53) 119.3064 -DE/DX = 0.0 ! ! A96 A(35,32,53) 117.0668 -DE/DX = 0.0 ! ! A97 A(13,33,30) 117.7462 -DE/DX = 0.0 ! ! A98 A(13,33,32) 119.8879 -DE/DX = 0.0 ! ! A99 A(30,33,32) 119.7559 -DE/DX = 0.0 ! ! A100 A(35,34,37) 119.0278 -DE/DX = 0.0 ! ! A101 A(35,34,150) 119.0631 -DE/DX = 0.0 ! ! A102 A(37,34,150) 119.3578 -DE/DX = 0.0 ! ! A103 A(15,35,32) 117.7708 -DE/DX = 0.0 ! ! A104 A(15,35,34) 118.7258 -DE/DX = 0.0 ! ! A105 A(32,35,34) 119.9767 -DE/DX = 0.0 ! ! A106 A(37,36,39) 118.5596 -DE/DX = 0.0 ! ! A107 A(37,36,56) 119.5618 -DE/DX = 0.0 ! ! A108 A(39,36,56) 118.5623 -DE/DX = 0.0 ! ! A109 A(17,37,34) 118.5982 -DE/DX = 0.0 ! ! A110 A(17,37,36) 118.8535 -DE/DX = 0.0 ! ! A111 A(34,37,36) 120.5202 -DE/DX = 0.0 ! ! A112 A(39,38,41) 118.6878 -DE/DX = 0.0 ! ! A113 A(39,38,58) 119.2738 -DE/DX = 0.0 ! ! A114 A(41,38,58) 118.6484 -DE/DX = 0.0 ! ! A115 A(19,39,36) 119.4711 -DE/DX = 0.0 ! ! A116 A(19,39,38) 118.8243 -DE/DX = 0.0 ! ! A117 A(36,39,38) 119.4706 -DE/DX = 0.0 ! ! A118 A(41,40,43) 118.639 -DE/DX = 0.0 ! ! A119 A(41,40,60) 119.4385 -DE/DX = 0.0 ! ! A120 A(43,40,60) 118.3045 -DE/DX = 0.0 ! ! A121 A(21,41,38) 118.59 -DE/DX = 0.0 ! ! A122 A(21,41,40) 119.3439 -DE/DX = 0.0 ! ! A123 A(38,41,40) 118.7864 -DE/DX = 0.0 ! ! A124 A(43,42,61) 119.9275 -DE/DX = 0.0 ! ! A125 A(43,42,97) 118.7861 -DE/DX = 0.0 ! ! A126 A(61,42,97) 118.4216 -DE/DX = 0.0 ! ! A127 A(23,43,40) 118.7199 -DE/DX = 0.0 ! ! A128 A(23,43,42) 119.5025 -DE/DX = 0.0 ! ! A129 A(40,43,42) 118.1573 -DE/DX = 0.0 ! ! A130 A(46,44,66) 117.9331 -DE/DX = 0.0 ! ! A131 A(46,44,113) 122.0854 -DE/DX = 0.0 ! ! A132 A(66,44,113) 116.5497 -DE/DX = 0.0 ! ! A133 A(46,45,48) 119.295 -DE/DX = 0.0 ! ! A134 A(46,45,68) 119.8216 -DE/DX = 0.0 ! ! A135 A(48,45,68) 118.0853 -DE/DX = 0.0 ! ! A136 A(44,46,45) 117.9601 -DE/DX = 0.0 ! ! A137 A(44,46,115) 122.0793 -DE/DX = 0.0 ! ! A138 A(45,46,115) 116.5879 -DE/DX = 0.0 ! ! A139 A(48,47,50) 118.3089 -DE/DX = 0.0 ! ! A140 A(48,47,70) 119.9559 -DE/DX = 0.0 ! ! A141 A(50,47,70) 118.8942 -DE/DX = 0.0 ! ! A142 A(27,48,45) 119.4031 -DE/DX = 0.0 ! ! A143 A(27,48,47) 119.8218 -DE/DX = 0.0 ! ! A144 A(45,48,47) 118.0225 -DE/DX = 0.0 ! ! A145 A(50,49,52) 118.1834 -DE/DX = 0.0 ! ! A146 A(50,49,72) 119.5121 -DE/DX = 0.0 ! ! A147 A(52,49,72) 118.8371 -DE/DX = 0.0 ! ! A148 A(28,50,47) 118.6914 -DE/DX = 0.0 ! ! A149 A(28,50,49) 119.8725 -DE/DX = 0.0 ! ! A150 A(47,50,49) 118.8182 -DE/DX = 0.0 ! ! A151 A(52,51,53) 119.0147 -DE/DX = 0.0 ! ! A152 A(52,51,74) 119.6664 -DE/DX = 0.0 ! ! A153 A(53,51,74) 118.5221 -DE/DX = 0.0 ! ! A154 A(30,52,49) 118.8062 -DE/DX = 0.0 ! ! A155 A(30,52,51) 119.5887 -DE/DX = 0.0 ! ! A156 A(49,52,51) 118.5437 -DE/DX = 0.0 ! ! A157 A(32,53,51) 119.0613 -DE/DX = 0.0 ! ! A158 A(32,53,149) 121.1895 -DE/DX = 0.0 ! ! A159 A(51,53,149) 117.8559 -DE/DX = 0.0 ! ! A160 A(56,54,78) 119.0234 -DE/DX = 0.0 ! ! A161 A(56,54,150) 119.3582 -DE/DX = 0.0 ! ! A162 A(78,54,150) 119.062 -DE/DX = 0.0 ! ! A163 A(56,55,58) 119.2145 -DE/DX = 0.0 ! ! A164 A(56,55,80) 119.4578 -DE/DX = 0.0 ! ! A165 A(58,55,80) 118.1541 -DE/DX = 0.0 ! ! A166 A(36,56,54) 120.52 -DE/DX = 0.0 ! ! A167 A(36,56,55) 118.8527 -DE/DX = 0.0 ! ! A168 A(54,56,55) 118.5971 -DE/DX = 0.0 ! ! A169 A(58,57,60) 118.8417 -DE/DX = 0.0 ! ! A170 A(58,57,81) 119.9734 -DE/DX = 0.0 ! ! A171 A(60,57,81) 118.4643 -DE/DX = 0.0 ! ! A172 A(38,58,55) 118.7377 -DE/DX = 0.0 ! ! A173 A(38,58,57) 119.5384 -DE/DX = 0.0 ! ! A174 A(55,58,57) 118.4795 -DE/DX = 0.0 ! ! A175 A(60,59,61) 118.0088 -DE/DX = 0.0 ! ! A176 A(60,59,102) 119.8404 -DE/DX = 0.0 ! ! A177 A(61,59,102) 119.3869 -DE/DX = 0.0 ! ! A178 A(40,60,57) 118.8801 -DE/DX = 0.0 ! ! A179 A(40,60,59) 119.9342 -DE/DX = 0.0 ! ! A180 A(57,60,59) 118.4808 -DE/DX = 0.0 ! ! A181 A(42,61,59) 118.1115 -DE/DX = 0.0 ! ! A182 A(42,61,103) 119.8004 -DE/DX = 0.0 ! ! A183 A(59,61,103) 119.2973 -DE/DX = 0.0 ! ! A184 A(5,62,64) 117.9963 -DE/DX = 0.0 ! ! A185 A(5,62,111) 116.5155 -DE/DX = 0.0 ! ! A186 A(64,62,111) 122.1523 -DE/DX = 0.0 ! ! A187 A(7,63,64) 119.8405 -DE/DX = 0.0 ! ! A188 A(7,63,66) 118.0087 -DE/DX = 0.0 ! ! A189 A(64,63,66) 119.3868 -DE/DX = 0.0 ! ! A190 A(62,64,63) 117.9956 -DE/DX = 0.0 ! ! A191 A(62,64,109) 122.1343 -DE/DX = 0.0 ! ! A192 A(63,64,109) 116.5733 -DE/DX = 0.0 ! ! A193 A(9,65,66) 119.9275 -DE/DX = 0.0 ! ! A194 A(9,65,68) 118.7862 -DE/DX = 0.0 ! ! A195 A(66,65,68) 118.4214 -DE/DX = 0.0 ! ! A196 A(44,66,63) 119.2973 -DE/DX = 0.0 ! ! A197 A(44,66,65) 119.8004 -DE/DX = 0.0 ! ! A198 A(63,66,65) 118.1114 -DE/DX = 0.0 ! ! A199 A(11,67,68) 119.5352 -DE/DX = 0.0 ! ! A200 A(11,67,70) 118.6487 -DE/DX = 0.0 ! ! A201 A(68,67,70) 118.086 -DE/DX = 0.0 ! ! A202 A(45,68,65) 118.3892 -DE/DX = 0.0 ! ! A203 A(45,68,67) 119.9572 -DE/DX = 0.0 ! ! A204 A(65,68,67) 118.8393 -DE/DX = 0.0 ! ! A205 A(70,69,72) 118.4908 -DE/DX = 0.0 ! ! A206 A(70,69,83) 119.5664 -DE/DX = 0.0 ! ! A207 A(72,69,83) 118.3606 -DE/DX = 0.0 ! ! A208 A(47,70,67) 118.3455 -DE/DX = 0.0 ! ! A209 A(47,70,69) 119.5063 -DE/DX = 0.0 ! ! A210 A(67,70,69) 118.6239 -DE/DX = 0.0 ! ! A211 A(72,71,74) 118.6282 -DE/DX = 0.0 ! ! A212 A(72,71,85) 119.7284 -DE/DX = 0.0 ! ! A213 A(74,71,85) 118.6285 -DE/DX = 0.0 ! ! A214 A(49,72,69) 118.8514 -DE/DX = 0.0 ! ! A215 A(49,72,71) 119.5323 -DE/DX = 0.0 ! ! A216 A(69,72,71) 118.4009 -DE/DX = 0.0 ! ! A217 A(74,73,76) 118.5197 -DE/DX = 0.0 ! ! A218 A(74,73,87) 119.668 -DE/DX = 0.0 ! ! A219 A(76,73,87) 119.014 -DE/DX = 0.0 ! ! A220 A(51,74,71) 118.8857 -DE/DX = 0.0 ! ! A221 A(51,74,73) 120.0911 -DE/DX = 0.0 ! ! A222 A(71,74,73) 118.8847 -DE/DX = 0.0 ! ! A223 A(76,75,78) 117.0685 -DE/DX = 0.0 ! ! A224 A(76,75,89) 119.3082 -DE/DX = 0.0 ! ! A225 A(78,75,89) 117.7726 -DE/DX = 0.0 ! ! A226 A(73,76,75) 119.0596 -DE/DX = 0.0 ! ! A227 A(73,76,149) 117.8599 -DE/DX = 0.0 ! ! A228 A(75,76,149) 121.1888 -DE/DX = 0.0 ! ! A229 A(78,77,80) 119.0372 -DE/DX = 0.0 ! ! A230 A(78,77,90) 120.0049 -DE/DX = 0.0 ! ! A231 A(80,77,90) 118.4639 -DE/DX = 0.0 ! ! A232 A(54,78,75) 119.9788 -DE/DX = 0.0 ! ! A233 A(54,78,77) 118.7263 -DE/DX = 0.0 ! ! A234 A(75,78,77) 117.7701 -DE/DX = 0.0 ! ! A235 A(80,79,81) 118.0981 -DE/DX = 0.0 ! ! A236 A(80,79,100) 119.7699 -DE/DX = 0.0 ! ! A237 A(81,79,100) 119.4533 -DE/DX = 0.0 ! ! A238 A(55,80,77) 118.6728 -DE/DX = 0.0 ! ! A239 A(55,80,79) 120.2291 -DE/DX = 0.0 ! ! A240 A(77,80,79) 118.4664 -DE/DX = 0.0 ! ! A241 A(57,81,79) 118.1012 -DE/DX = 0.0 ! ! A242 A(57,81,101) 119.864 -DE/DX = 0.0 ! ! A243 A(79,81,101) 119.4166 -DE/DX = 0.0 ! ! A244 A(83,82,85) 118.3606 -DE/DX = 0.0 ! ! A245 A(83,82,92) 119.5663 -DE/DX = 0.0 ! ! A246 A(85,82,92) 118.4907 -DE/DX = 0.0 ! ! A247 A(10,83,69) 118.733 -DE/DX = 0.0 ! ! A248 A(10,83,82) 118.7331 -DE/DX = 0.0 ! ! A249 A(69,83,82) 119.5757 -DE/DX = 0.0 ! ! A250 A(85,84,87) 118.8366 -DE/DX = 0.0 ! ! A251 A(85,84,94) 119.5123 -DE/DX = 0.0 ! ! A252 A(87,84,94) 118.1835 -DE/DX = 0.0 ! ! A253 A(71,85,82) 118.4008 -DE/DX = 0.0 ! ! A254 A(71,85,84) 119.5326 -DE/DX = 0.0 ! ! A255 A(82,85,84) 118.851 -DE/DX = 0.0 ! ! A256 A(87,86,89) 118.5604 -DE/DX = 0.0 ! ! A257 A(87,86,95) 119.8112 -DE/DX = 0.0 ! ! A258 A(89,86,95) 118.7898 -DE/DX = 0.0 ! ! A259 A(73,87,84) 118.5435 -DE/DX = 0.0 ! ! A260 A(73,87,86) 119.5895 -DE/DX = 0.0 ! ! A261 A(84,87,86) 118.8055 -DE/DX = 0.0 ! ! A262 A(89,88,90) 117.7404 -DE/DX = 0.0 ! ! A263 A(89,88,108) 120.1065 -DE/DX = 0.0 ! ! A264 A(90,88,108) 119.1598 -DE/DX = 0.0 ! ! A265 A(75,89,86) 119.7544 -DE/DX = 0.0 ! ! A266 A(75,89,88) 119.888 -DE/DX = 0.0 ! ! A267 A(86,89,88) 117.7481 -DE/DX = 0.0 ! ! A268 A(77,90,88) 117.9709 -DE/DX = 0.0 ! ! A269 A(77,90,99) 119.7188 -DE/DX = 0.0 ! ! A270 A(88,90,99) 119.6296 -DE/DX = 0.0 ! ! A271 A(92,91,94) 118.8941 -DE/DX = 0.0 ! ! A272 A(92,91,98) 119.9558 -DE/DX = 0.0 ! ! A273 A(94,91,98) 118.3091 -DE/DX = 0.0 ! ! A274 A(25,92,82) 118.624 -DE/DX = 0.0 ! ! A275 A(25,92,91) 118.3454 -DE/DX = 0.0 ! ! A276 A(82,92,91) 119.5065 -DE/DX = 0.0 ! ! A277 A(94,93,95) 118.2731 -DE/DX = 0.0 ! ! A278 A(94,93,106) 119.7174 -DE/DX = 0.0 ! ! A279 A(95,93,106) 119.4439 -DE/DX = 0.0 ! ! A280 A(84,94,91) 118.8179 -DE/DX = 0.0 ! ! A281 A(84,94,93) 119.8727 -DE/DX = 0.0 ! ! A282 A(91,94,93) 118.6911 -DE/DX = 0.0 ! ! A283 A(86,95,93) 118.2899 -DE/DX = 0.0 ! ! A284 A(86,95,107) 119.9413 -DE/DX = 0.0 ! ! A285 A(93,95,107) 119.2272 -DE/DX = 0.0 ! ! A286 A(97,96,98) 118.0853 -DE/DX = 0.0 ! ! A287 A(97,96,104) 119.8216 -DE/DX = 0.0 ! ! A288 A(98,96,104) 119.2949 -DE/DX = 0.0 ! ! A289 A(25,97,42) 118.8393 -DE/DX = 0.0 ! ! A290 A(25,97,96) 119.9571 -DE/DX = 0.0 ! ! A291 A(42,97,96) 118.3893 -DE/DX = 0.0 ! ! A292 A(91,98,96) 118.0225 -DE/DX = 0.0 ! ! A293 A(91,98,105) 119.8217 -DE/DX = 0.0 ! ! A294 A(96,98,105) 119.4028 -DE/DX = 0.0 ! ! A295 A(90,99,100) 117.9466 -DE/DX = 0.0 ! ! A296 A(90,99,129) 116.5023 -DE/DX = 0.0 ! ! A297 A(100,99,129) 122.0182 -DE/DX = 0.0 ! ! A298 A(79,100,99) 118.0504 -DE/DX = 0.0 ! ! A299 A(79,100,133) 116.5422 -DE/DX = 0.0 ! ! A300 A(99,100,133) 122.1195 -DE/DX = 0.0 ! ! A301 A(81,101,102) 117.9966 -DE/DX = 0.0 ! ! A302 A(81,101,137) 116.5153 -DE/DX = 0.0 ! ! A303 A(102,101,137) 122.1525 -DE/DX = 0.0 ! ! A304 A(59,102,101) 117.996 -DE/DX = 0.0 ! ! A305 A(59,102,141) 116.5736 -DE/DX = 0.0 ! ! A306 A(101,102,141) 122.1343 -DE/DX = 0.0 ! ! A307 A(61,103,104) 117.9334 -DE/DX = 0.0 ! ! A308 A(61,103,143) 116.55 -DE/DX = 0.0 ! ! A309 A(104,103,143) 122.0852 -DE/DX = 0.0 ! ! A310 A(96,104,103) 117.9602 -DE/DX = 0.0 ! ! A311 A(96,104,139) 116.5877 -DE/DX = 0.0 ! ! A312 A(103,104,139) 122.0796 -DE/DX = 0.0 ! ! A313 A(98,105,106) 118.0957 -DE/DX = 0.0 ! ! A314 A(98,105,135) 116.5405 -DE/DX = 0.0 ! ! A315 A(106,105,135) 122.037 -DE/DX = 0.0 ! ! A316 A(93,106,105) 117.9393 -DE/DX = 0.0 ! ! A317 A(93,106,131) 116.6261 -DE/DX = 0.0 ! ! A318 A(105,106,131) 122.2731 -DE/DX = 0.0 ! ! A319 A(95,107,108) 117.5871 -DE/DX = 0.0 ! ! A320 A(95,107,147) 116.74 -DE/DX = 0.0 ! ! A321 A(108,107,147) 122.1239 -DE/DX = 0.0 ! ! A322 A(88,108,107) 118.1779 -DE/DX = 0.0 ! ! A323 A(88,108,145) 116.4843 -DE/DX = 0.0 ! ! A324 A(107,108,145) 122.0421 -DE/DX = 0.0 ! ! A325 A(64,109,110) 120.0193 -DE/DX = 0.0 ! ! A326 A(64,109,113) 120.4918 -DE/DX = 0.0 ! ! A327 A(110,109,113) 118.8118 -DE/DX = 0.0 ! ! A328 A(62,111,112) 119.9379 -DE/DX = 0.0 ! ! A329 A(62,111,127) 120.6665 -DE/DX = 0.0 ! ! A330 A(112,111,127) 118.7483 -DE/DX = 0.0 ! ! A331 A(44,113,109) 120.5709 -DE/DX = 0.0 ! ! A332 A(44,113,114) 119.9617 -DE/DX = 0.0 ! ! A333 A(109,113,114) 118.8199 -DE/DX = 0.0 ! ! A334 A(46,115,116) 120.004 -DE/DX = 0.0 ! ! A335 A(46,115,117) 120.4955 -DE/DX = 0.0 ! ! A336 A(116,115,117) 118.8243 -DE/DX = 0.0 ! ! A337 A(27,117,115) 120.5904 -DE/DX = 0.0 ! ! A338 A(27,117,118) 119.962 -DE/DX = 0.0 ! ! A339 A(115,117,118) 118.7914 -DE/DX = 0.0 ! ! A340 A(29,119,120) 120.0581 -DE/DX = 0.0 ! ! A341 A(29,119,121) 120.4114 -DE/DX = 0.0 ! ! A342 A(120,119,121) 118.8584 -DE/DX = 0.0 ! ! A343 A(12,121,119) 120.7087 -DE/DX = 0.0 ! ! A344 A(12,121,122) 119.9345 -DE/DX = 0.0 ! ! A345 A(119,121,122) 118.7388 -DE/DX = 0.0 ! ! A346 A(14,123,124) 119.9526 -DE/DX = 0.0 ! ! A347 A(14,123,125) 120.5727 -DE/DX = 0.0 ! ! A348 A(124,123,125) 118.7657 -DE/DX = 0.0 ! ! A349 A(1,125,123) 120.5067 -DE/DX = 0.0 ! ! A350 A(1,125,126) 120.0302 -DE/DX = 0.0 ! ! A351 A(123,125,126) 118.8004 -DE/DX = 0.0 ! ! A352 A(3,127,111) 120.5342 -DE/DX = 0.0 ! ! A353 A(3,127,128) 119.9942 -DE/DX = 0.0 ! ! A354 A(111,127,128) 118.7914 -DE/DX = 0.0 ! ! A355 A(99,129,130) 120.0299 -DE/DX = 0.0 ! ! A356 A(99,129,145) 120.5069 -DE/DX = 0.0 ! ! A357 A(130,129,145) 118.8006 -DE/DX = 0.0 ! ! A358 A(106,131,132) 120.0579 -DE/DX = 0.0 ! ! A359 A(106,131,147) 120.4112 -DE/DX = 0.0 ! ! A360 A(132,131,147) 118.8588 -DE/DX = 0.0 ! ! A361 A(100,133,134) 119.9942 -DE/DX = 0.0 ! ! A362 A(100,133,137) 120.5336 -DE/DX = 0.0 ! ! A363 A(134,133,137) 118.7922 -DE/DX = 0.0 ! ! A364 A(105,135,136) 119.962 -DE/DX = 0.0 ! ! A365 A(105,135,139) 120.5902 -DE/DX = 0.0 ! ! A366 A(136,135,139) 118.7917 -DE/DX = 0.0 ! ! A367 A(101,137,133) 120.6664 -DE/DX = 0.0 ! ! A368 A(101,137,138) 119.9379 -DE/DX = 0.0 ! ! A369 A(133,137,138) 118.7488 -DE/DX = 0.0 ! ! A370 A(104,139,135) 120.4954 -DE/DX = 0.0 ! ! A371 A(104,139,140) 120.004 -DE/DX = 0.0 ! ! A372 A(135,139,140) 118.8247 -DE/DX = 0.0 ! ! A373 A(102,141,142) 120.0192 -DE/DX = 0.0 ! ! A374 A(102,141,143) 120.4919 -DE/DX = 0.0 ! ! A375 A(142,141,143) 118.8118 -DE/DX = 0.0 ! ! A376 A(103,143,141) 120.5711 -DE/DX = 0.0 ! ! A377 A(103,143,144) 119.9615 -DE/DX = 0.0 ! ! A378 A(141,143,144) 118.8198 -DE/DX = 0.0 ! ! A379 A(108,145,129) 120.5727 -DE/DX = 0.0 ! ! A380 A(108,145,146) 119.9525 -DE/DX = 0.0 ! ! A381 A(129,145,146) 118.7658 -DE/DX = 0.0 ! ! A382 A(107,147,131) 120.7086 -DE/DX = 0.0 ! ! A383 A(107,147,148) 119.9344 -DE/DX = 0.0 ! ! A384 A(131,147,148) 118.7392 -DE/DX = 0.0 ! ! A385 A(53,149,76) 122.1054 -DE/DX = 0.0 ! ! A386 A(53,149,150) 117.7165 -DE/DX = 0.0 ! ! A387 A(53,149,152) 113.3844 -DE/DX = 0.0 ! ! A388 A(76,149,150) 117.7167 -DE/DX = 0.0 ! ! A389 A(76,149,152) 113.3897 -DE/DX = 0.0 ! ! A390 A(34,150,54) 118.3172 -DE/DX = 0.0 ! ! A391 A(34,150,149) 111.9731 -DE/DX = 0.0 ! ! A392 A(34,150,151) 103.7543 -DE/DX = 0.0 ! ! A393 A(34,150,152) 119.3482 -DE/DX = 0.0 ! ! A394 A(54,150,149) 111.9794 -DE/DX = 0.0 ! ! A395 A(54,150,151) 103.7731 -DE/DX = 0.0 ! ! A396 A(54,150,152) 119.3479 -DE/DX = 0.0 ! ! A397 A(149,150,151) 105.4664 -DE/DX = 0.0 ! ! A398 A(149,152,151) 141.9036 -DE/DX = 0.0 ! ! D1 D(16,1,3,2) -0.2218 -DE/DX = 0.0 ! ! D2 D(16,1,3,127) -159.0251 -DE/DX = 0.0 ! ! D3 D(125,1,3,2) 157.8278 -DE/DX = 0.0 ! ! D4 D(125,1,3,127) -0.9755 -DE/DX = 0.0 ! ! D5 D(3,1,16,13) 138.6959 -DE/DX = 0.0 ! ! D6 D(3,1,16,15) -22.3831 -DE/DX = 0.0 ! ! D7 D(125,1,16,13) -20.5623 -DE/DX = 0.0 ! ! D8 D(125,1,16,15) 178.3587 -DE/DX = 0.0 ! ! D9 D(3,1,125,123) -137.2531 -DE/DX = 0.0 ! ! D10 D(3,1,125,126) 33.3062 -DE/DX = 0.0 ! ! D11 D(16,1,125,123) 21.0938 -DE/DX = 0.0 ! ! D12 D(16,1,125,126) -168.3469 -DE/DX = 0.0 ! ! D13 D(5,2,3,1) -139.0248 -DE/DX = 0.0 ! ! D14 D(5,2,3,127) 20.9576 -DE/DX = 0.0 ! ! D15 D(18,2,3,1) 22.0881 -DE/DX = 0.0 ! ! D16 D(18,2,3,127) -177.9294 -DE/DX = 0.0 ! ! D17 D(3,2,5,4) 161.4642 -DE/DX = 0.0 ! ! D18 D(3,2,5,62) -0.1816 -DE/DX = 0.0 ! ! D19 D(18,2,5,4) 0.0378 -DE/DX = 0.0 ! ! D20 D(18,2,5,62) -161.6079 -DE/DX = 0.0 ! ! D21 D(3,2,18,15) -21.4309 -DE/DX = 0.0 ! ! D22 D(3,2,18,17) 177.1918 -DE/DX = 0.0 ! ! D23 D(5,2,18,15) 139.935 -DE/DX = 0.0 ! ! D24 D(5,2,18,17) -21.4423 -DE/DX = 0.0 ! ! D25 D(1,3,127,111) 137.8923 -DE/DX = 0.0 ! ! D26 D(1,3,127,128) -32.5432 -DE/DX = 0.0 ! ! D27 D(2,3,127,111) -21.2103 -DE/DX = 0.0 ! ! D28 D(2,3,127,128) 168.3542 -DE/DX = 0.0 ! ! D29 D(7,4,5,2) -139.7569 -DE/DX = 0.0 ! ! D30 D(7,4,5,62) 21.8043 -DE/DX = 0.0 ! ! D31 D(20,4,5,2) 21.3467 -DE/DX = 0.0 ! ! D32 D(20,4,5,62) -177.0922 -DE/DX = 0.0 ! ! D33 D(5,4,7,6) 161.7598 -DE/DX = 0.0 ! ! D34 D(5,4,7,63) 0.3931 -DE/DX = 0.0 ! ! D35 D(20,4,7,6) 0.4393 -DE/DX = 0.0 ! ! D36 D(20,4,7,63) -160.9274 -DE/DX = 0.0 ! ! D37 D(5,4,20,17) -21.5482 -DE/DX = 0.0 ! ! D38 D(5,4,20,19) 179.0463 -DE/DX = 0.0 ! ! D39 D(7,4,20,17) 139.4846 -DE/DX = 0.0 ! ! D40 D(7,4,20,19) -19.9209 -DE/DX = 0.0 ! ! D41 D(2,5,62,64) 139.2597 -DE/DX = 0.0 ! ! D42 D(2,5,62,111) -20.5894 -DE/DX = 0.0 ! ! D43 D(4,5,62,64) -22.0591 -DE/DX = 0.0 ! ! D44 D(4,5,62,111) 178.0918 -DE/DX = 0.0 ! ! D45 D(9,6,7,4) -138.9738 -DE/DX = 0.0 ! ! D46 D(9,6,7,63) 22.1166 -DE/DX = 0.0 ! ! D47 D(22,6,7,4) 19.3065 -DE/DX = 0.0 ! ! D48 D(22,6,7,63) -179.603 -DE/DX = 0.0 ! ! D49 D(7,6,9,8) 158.7943 -DE/DX = 0.0 ! ! D50 D(7,6,9,65) 0.3299 -DE/DX = 0.0 ! ! D51 D(22,6,9,8) 0.3378 -DE/DX = 0.0 ! ! D52 D(22,6,9,65) -158.1266 -DE/DX = 0.0 ! ! D53 D(7,6,22,19) -19.6315 -DE/DX = 0.0 ! ! D54 D(7,6,22,21) -178.9048 -DE/DX = 0.0 ! ! D55 D(9,6,22,19) 138.5765 -DE/DX = 0.0 ! ! D56 D(9,6,22,21) -20.6967 -DE/DX = 0.0 ! ! D57 D(4,7,63,64) -22.2653 -DE/DX = 0.0 ! ! D58 D(4,7,63,66) 138.7984 -DE/DX = 0.0 ! ! D59 D(6,7,63,64) 176.5696 -DE/DX = 0.0 ! ! D60 D(6,7,63,66) -22.3668 -DE/DX = 0.0 ! ! D61 D(11,8,9,6) -138.0291 -DE/DX = 0.0 ! ! D62 D(11,8,9,65) 20.1409 -DE/DX = 0.0 ! ! D63 D(24,8,9,6) 20.1964 -DE/DX = 0.0 ! ! D64 D(24,8,9,65) 178.3663 -DE/DX = 0.0 ! ! D65 D(9,8,11,10) 158.619 -DE/DX = 0.0 ! ! D66 D(9,8,11,67) -0.1147 -DE/DX = 0.0 ! ! D67 D(24,8,11,10) 0.1694 -DE/DX = 0.0 ! ! D68 D(24,8,11,67) -158.5643 -DE/DX = 0.0 ! ! D69 D(9,8,24,21) -20.3767 -DE/DX = 0.0 ! ! D70 D(9,8,24,23) 179.6279 -DE/DX = 0.0 ! ! D71 D(11,8,24,21) 137.9075 -DE/DX = 0.0 ! ! D72 D(11,8,24,23) -22.0878 -DE/DX = 0.0 ! ! D73 D(6,9,65,66) -22.4884 -DE/DX = 0.0 ! ! D74 D(6,9,65,68) 138.0582 -DE/DX = 0.0 ! ! D75 D(8,9,65,66) 179.22 -DE/DX = 0.0 ! ! D76 D(8,9,65,68) -20.2334 -DE/DX = 0.0 ! ! D77 D(26,10,11,8) 21.7494 -DE/DX = 0.0 ! ! D78 D(26,10,11,67) -179.7214 -DE/DX = 0.0 ! ! D79 D(83,10,11,8) -137.9967 -DE/DX = 0.0 ! ! D80 D(83,10,11,67) 20.5325 -DE/DX = 0.0 ! ! D81 D(11,10,26,23) -21.7498 -DE/DX = 0.0 ! ! D82 D(11,10,26,25) 179.7214 -DE/DX = 0.0 ! ! D83 D(83,10,26,23) 137.9962 -DE/DX = 0.0 ! ! D84 D(83,10,26,25) -20.5325 -DE/DX = 0.0 ! ! D85 D(11,10,83,69) -0.2587 -DE/DX = 0.0 ! ! D86 D(11,10,83,82) 160.2141 -DE/DX = 0.0 ! ! D87 D(26,10,83,69) -160.2135 -DE/DX = 0.0 ! ! D88 D(26,10,83,82) 0.2593 -DE/DX = 0.0 ! ! D89 D(8,11,67,68) -19.8514 -DE/DX = 0.0 ! ! D90 D(8,11,67,70) 137.9888 -DE/DX = 0.0 ! ! D91 D(10,11,67,68) -178.3318 -DE/DX = 0.0 ! ! D92 D(10,11,67,70) -20.4916 -DE/DX = 0.0 ! ! D93 D(31,12,14,13) 1.1807 -DE/DX = 0.0 ! ! D94 D(31,12,14,123) -157.5835 -DE/DX = 0.0 ! ! D95 D(121,12,14,13) 159.2264 -DE/DX = 0.0 ! ! D96 D(121,12,14,123) 0.4622 -DE/DX = 0.0 ! ! D97 D(14,12,31,28) 138.7285 -DE/DX = 0.0 ! ! D98 D(14,12,31,30) -22.8917 -DE/DX = 0.0 ! ! D99 D(121,12,31,28) -20.506 -DE/DX = 0.0 ! ! D100 D(121,12,31,30) 177.8738 -DE/DX = 0.0 ! ! D101 D(14,12,121,119) -137.5034 -DE/DX = 0.0 ! ! D102 D(14,12,121,122) 33.3717 -DE/DX = 0.0 ! ! D103 D(31,12,121,119) 20.7166 -DE/DX = 0.0 ! ! D104 D(31,12,121,122) -168.4083 -DE/DX = 0.0 ! ! D105 D(16,13,14,12) -138.1546 -DE/DX = 0.0 ! ! D106 D(16,13,14,123) 21.7838 -DE/DX = 0.0 ! ! D107 D(33,13,14,12) 21.8386 -DE/DX = 0.0 ! ! D108 D(33,13,14,123) -178.223 -DE/DX = 0.0 ! ! D109 D(14,13,16,1) -0.7801 -DE/DX = 0.0 ! ! D110 D(14,13,16,15) 160.6261 -DE/DX = 0.0 ! ! D111 D(33,13,16,1) -161.2433 -DE/DX = 0.0 ! ! D112 D(33,13,16,15) 0.1628 -DE/DX = 0.0 ! ! D113 D(14,13,33,30) -23.0761 -DE/DX = 0.0 ! ! D114 D(14,13,33,32) 175.274 -DE/DX = 0.0 ! ! D115 D(16,13,33,30) 137.195 -DE/DX = 0.0 ! ! D116 D(16,13,33,32) -24.4549 -DE/DX = 0.0 ! ! D117 D(12,14,123,124) -32.9022 -DE/DX = 0.0 ! ! D118 D(12,14,123,125) 137.3314 -DE/DX = 0.0 ! ! D119 D(13,14,123,124) 167.9964 -DE/DX = 0.0 ! ! D120 D(13,14,123,125) -21.77 -DE/DX = 0.0 ! ! D121 D(18,15,16,1) 23.2479 -DE/DX = 0.0 ! ! D122 D(18,15,16,13) -138.1412 -DE/DX = 0.0 ! ! D123 D(35,15,16,1) -174.8267 -DE/DX = 0.0 ! ! D124 D(35,15,16,13) 23.7842 -DE/DX = 0.0 ! ! D125 D(16,15,18,2) -1.2434 -DE/DX = 0.0 ! ! D126 D(16,15,18,17) 160.4274 -DE/DX = 0.0 ! ! D127 D(35,15,18,2) -163.3464 -DE/DX = 0.0 ! ! D128 D(35,15,18,17) -1.6757 -DE/DX = 0.0 ! ! D129 D(16,15,35,32) -23.4162 -DE/DX = 0.0 ! ! D130 D(16,15,35,34) 177.7488 -DE/DX = 0.0 ! ! D131 D(18,15,35,32) 138.4058 -DE/DX = 0.0 ! ! D132 D(18,15,35,34) -20.4292 -DE/DX = 0.0 ! ! D133 D(20,17,18,2) 21.3328 -DE/DX = 0.0 ! ! D134 D(20,17,18,15) -140.0066 -DE/DX = 0.0 ! ! D135 D(37,17,18,2) -178.9449 -DE/DX = 0.0 ! ! D136 D(37,17,18,15) 19.7157 -DE/DX = 0.0 ! ! D137 D(18,17,20,4) 0.1772 -DE/DX = 0.0 ! ! D138 D(18,17,20,19) 159.7501 -DE/DX = 0.0 ! ! D139 D(37,17,20,4) -159.5956 -DE/DX = 0.0 ! ! D140 D(37,17,20,19) -0.0227 -DE/DX = 0.0 ! ! D141 D(18,17,37,34) -15.5902 -DE/DX = 0.0 ! ! D142 D(18,17,37,36) -179.4883 -DE/DX = 0.0 ! ! D143 D(20,17,37,34) 143.917 -DE/DX = 0.0 ! ! D144 D(20,17,37,36) -19.9811 -DE/DX = 0.0 ! ! D145 D(22,19,20,4) 19.5399 -DE/DX = 0.0 ! ! D146 D(22,19,20,17) -139.8127 -DE/DX = 0.0 ! ! D147 D(39,19,20,4) 178.5008 -DE/DX = 0.0 ! ! D148 D(39,19,20,17) 19.1481 -DE/DX = 0.0 ! ! D149 D(20,19,22,6) 0.2163 -DE/DX = 0.0 ! ! D150 D(20,19,22,21) 159.6469 -DE/DX = 0.0 ! ! D151 D(39,19,22,6) -158.8691 -DE/DX = 0.0 ! ! D152 D(39,19,22,21) 0.5615 -DE/DX = 0.0 ! ! D153 D(20,19,39,36) -18.3442 -DE/DX = 0.0 ! ! D154 D(20,19,39,38) 178.7162 -DE/DX = 0.0 ! ! D155 D(22,19,39,36) 140.6083 -DE/DX = 0.0 ! ! D156 D(22,19,39,38) -22.3314 -DE/DX = 0.0 ! ! D157 D(24,21,22,6) 20.5481 -DE/DX = 0.0 ! ! D158 D(24,21,22,19) -138.7659 -DE/DX = 0.0 ! ! D159 D(41,21,22,6) -179.3633 -DE/DX = 0.0 ! ! D160 D(41,21,22,19) 21.3227 -DE/DX = 0.0 ! ! D161 D(22,21,24,8) 0.0023 -DE/DX = 0.0 ! ! D162 D(22,21,24,23) 160.1807 -DE/DX = 0.0 ! ! D163 D(41,21,24,8) -160.1807 -DE/DX = 0.0 ! ! D164 D(41,21,24,23) -0.0023 -DE/DX = 0.0 ! ! D165 D(22,21,41,38) -21.3229 -DE/DX = 0.0 ! ! D166 D(22,21,41,40) 179.3643 -DE/DX = 0.0 ! ! D167 D(24,21,41,38) 138.7658 -DE/DX = 0.0 ! ! D168 D(24,21,41,40) -20.5471 -DE/DX = 0.0 ! ! D169 D(26,23,24,8) 22.0874 -DE/DX = 0.0 ! ! D170 D(26,23,24,21) -137.908 -DE/DX = 0.0 ! ! D171 D(43,23,24,8) -179.6285 -DE/DX = 0.0 ! ! D172 D(43,23,24,21) 20.3762 -DE/DX = 0.0 ! ! D173 D(24,23,26,10) -0.1685 -DE/DX = 0.0 ! ! D174 D(24,23,26,25) 158.5648 -DE/DX = 0.0 ! ! D175 D(43,23,26,10) -158.6179 -DE/DX = 0.0 ! ! D176 D(43,23,26,25) 0.1153 -DE/DX = 0.0 ! ! D177 D(24,23,43,40) -20.1963 -DE/DX = 0.0 ! ! D178 D(24,23,43,42) -178.3668 -DE/DX = 0.0 ! ! D179 D(26,23,43,40) 138.0291 -DE/DX = 0.0 ! ! D180 D(26,23,43,42) -20.1415 -DE/DX = 0.0 ! ! D181 D(92,25,26,10) 20.4909 -DE/DX = 0.0 ! ! D182 D(92,25,26,23) -137.9891 -DE/DX = 0.0 ! ! D183 D(97,25,26,10) 178.3316 -DE/DX = 0.0 ! ! D184 D(97,25,26,23) 19.8516 -DE/DX = 0.0 ! ! D185 D(26,25,92,82) -0.179 -DE/DX = 0.0 ! ! D186 D(26,25,92,91) 158.5633 -DE/DX = 0.0 ! ! D187 D(97,25,92,82) -158.3417 -DE/DX = 0.0 ! ! D188 D(97,25,92,91) 0.4006 -DE/DX = 0.0 ! ! D189 D(26,25,97,42) -19.8407 -DE/DX = 0.0 ! ! D190 D(26,25,97,96) 179.4521 -DE/DX = 0.0 ! ! D191 D(92,25,97,42) 138.1234 -DE/DX = 0.0 ! ! D192 D(92,25,97,96) -22.5838 -DE/DX = 0.0 ! ! D193 D(48,27,29,28) -0.4105 -DE/DX = 0.0 ! ! D194 D(48,27,29,119) -159.6254 -DE/DX = 0.0 ! ! D195 D(117,27,29,28) 158.2733 -DE/DX = 0.0 ! ! D196 D(117,27,29,119) -0.9415 -DE/DX = 0.0 ! ! D197 D(29,27,48,45) 138.9317 -DE/DX = 0.0 ! ! D198 D(29,27,48,47) -21.9122 -DE/DX = 0.0 ! ! D199 D(117,27,48,45) -20.9199 -DE/DX = 0.0 ! ! D200 D(117,27,48,47) 178.2361 -DE/DX = 0.0 ! ! D201 D(29,27,117,115) -137.7668 -DE/DX = 0.0 ! ! D202 D(29,27,117,118) 32.8374 -DE/DX = 0.0 ! ! D203 D(48,27,117,115) 21.228 -DE/DX = 0.0 ! ! D204 D(48,27,117,118) -168.1678 -DE/DX = 0.0 ! ! D205 D(31,28,29,27) -139.4172 -DE/DX = 0.0 ! ! D206 D(31,28,29,119) 20.9717 -DE/DX = 0.0 ! ! D207 D(50,28,29,27) 22.118 -DE/DX = 0.0 ! ! D208 D(50,28,29,119) -177.493 -DE/DX = 0.0 ! ! D209 D(29,28,31,12) -0.1965 -DE/DX = 0.0 ! ! D210 D(29,28,31,30) 161.7266 -DE/DX = 0.0 ! ! D211 D(50,28,31,12) -161.9969 -DE/DX = 0.0 ! ! D212 D(50,28,31,30) -0.0738 -DE/DX = 0.0 ! ! D213 D(29,28,50,47) -21.6797 -DE/DX = 0.0 ! ! D214 D(29,28,50,49) 176.8694 -DE/DX = 0.0 ! ! D215 D(31,28,50,47) 140.0697 -DE/DX = 0.0 ! ! D216 D(31,28,50,49) -21.3812 -DE/DX = 0.0 ! ! D217 D(27,29,119,120) -32.3256 -DE/DX = 0.0 ! ! D218 D(27,29,119,121) 138.1726 -DE/DX = 0.0 ! ! D219 D(28,29,119,120) 168.2042 -DE/DX = 0.0 ! ! D220 D(28,29,119,121) -21.2977 -DE/DX = 0.0 ! ! D221 D(33,30,31,12) 21.8197 -DE/DX = 0.0 ! ! D222 D(33,30,31,28) -139.9705 -DE/DX = 0.0 ! ! D223 D(52,30,31,12) -177.5187 -DE/DX = 0.0 ! ! D224 D(52,30,31,28) 20.691 -DE/DX = 0.0 ! ! D225 D(31,30,33,13) 1.2276 -DE/DX = 0.0 ! ! D226 D(31,30,33,32) 162.9026 -DE/DX = 0.0 ! ! D227 D(52,30,33,13) -159.6773 -DE/DX = 0.0 ! ! D228 D(52,30,33,32) 1.9977 -DE/DX = 0.0 ! ! D229 D(31,30,52,49) -20.0012 -DE/DX = 0.0 ! ! D230 D(31,30,52,51) -179.9398 -DE/DX = 0.0 ! ! D231 D(33,30,52,49) 140.7043 -DE/DX = 0.0 ! ! D232 D(33,30,52,51) -19.2343 -DE/DX = 0.0 ! ! D233 D(35,32,33,13) 24.7841 -DE/DX = 0.0 ! ! D234 D(35,32,33,30) -136.4961 -DE/DX = 0.0 ! ! D235 D(53,32,33,13) 177.072 -DE/DX = 0.0 ! ! D236 D(53,32,33,30) 15.7918 -DE/DX = 0.0 ! ! D237 D(33,32,35,15) -0.8302 -DE/DX = 0.0 ! ! D238 D(33,32,35,34) 157.7305 -DE/DX = 0.0 ! ! D239 D(53,32,35,15) -153.7404 -DE/DX = 0.0 ! ! D240 D(53,32,35,34) 4.8204 -DE/DX = 0.0 ! ! D241 D(33,32,53,51) -16.4279 -DE/DX = 0.0 ! ! D242 D(33,32,53,149) 179.5688 -DE/DX = 0.0 ! ! D243 D(35,32,53,51) 136.0507 -DE/DX = 0.0 ! ! D244 D(35,32,53,149) -27.9526 -DE/DX = 0.0 ! ! D245 D(37,34,35,15) 24.6203 -DE/DX = 0.0 ! ! D246 D(37,34,35,32) -133.7379 -DE/DX = 0.0 ! ! D247 D(150,34,35,15) -173.5976 -DE/DX = 0.0 ! ! D248 D(150,34,35,32) 28.0442 -DE/DX = 0.0 ! ! D249 D(35,34,37,17) -6.6041 -DE/DX = 0.0 ! ! D250 D(35,34,37,36) 157.0172 -DE/DX = 0.0 ! ! D251 D(150,34,37,17) -168.3318 -DE/DX = 0.0 ! ! D252 D(150,34,37,36) -4.7105 -DE/DX = 0.0 ! ! D253 D(35,34,150,54) -168.4478 -DE/DX = 0.0 ! ! D254 D(35,34,150,149) -35.927 -DE/DX = 0.0 ! ! D255 D(35,34,150,151) 77.3274 -DE/DX = 0.0 ! ! D256 D(35,34,150,152) 31.2164 -DE/DX = 0.0 ! ! D257 D(37,34,150,54) -6.7265 -DE/DX = 0.0 ! ! D258 D(37,34,150,149) 125.7943 -DE/DX = 0.0 ! ! D259 D(37,34,150,151) -120.9513 -DE/DX = 0.0 ! ! D260 D(37,34,150,152) -167.0623 -DE/DX = 0.0 ! ! D261 D(39,36,37,17) 20.7877 -DE/DX = 0.0 ! ! D262 D(39,36,37,34) -142.7924 -DE/DX = 0.0 ! ! D263 D(56,36,37,17) 179.9421 -DE/DX = 0.0 ! ! D264 D(56,36,37,34) 16.362 -DE/DX = 0.0 ! ! D265 D(37,36,39,19) -1.735 -DE/DX = 0.0 ! ! D266 D(37,36,39,38) 161.0937 -DE/DX = 0.0 ! ! D267 D(56,36,39,19) -161.0997 -DE/DX = 0.0 ! ! D268 D(56,36,39,38) 1.729 -DE/DX = 0.0 ! ! D269 D(37,36,56,54) -16.3606 -DE/DX = 0.0 ! ! D270 D(37,36,56,55) -179.9322 -DE/DX = 0.0 ! ! D271 D(39,36,56,54) 142.7932 -DE/DX = 0.0 ! ! D272 D(39,36,56,55) -20.7784 -DE/DX = 0.0 ! ! D273 D(41,38,39,19) 22.3313 -DE/DX = 0.0 ! ! D274 D(41,38,39,36) -140.6085 -DE/DX = 0.0 ! ! D275 D(58,38,39,19) -178.7165 -DE/DX = 0.0 ! ! D276 D(58,38,39,36) 18.3438 -DE/DX = 0.0 ! ! D277 D(39,38,41,21) -0.5613 -DE/DX = 0.0 ! ! D278 D(39,38,41,40) 158.8681 -DE/DX = 0.0 ! ! D279 D(58,38,41,21) -159.6463 -DE/DX = 0.0 ! ! D280 D(58,38,41,40) -0.2169 -DE/DX = 0.0 ! ! D281 D(39,38,58,55) -19.1447 -DE/DX = 0.0 ! ! D282 D(39,38,58,57) -178.5013 -DE/DX = 0.0 ! ! D283 D(41,38,58,55) 139.8159 -DE/DX = 0.0 ! ! D284 D(41,38,58,57) -19.5407 -DE/DX = 0.0 ! ! D285 D(43,40,41,21) 20.6953 -DE/DX = 0.0 ! ! D286 D(43,40,41,38) -138.5769 -DE/DX = 0.0 ! ! D287 D(60,40,41,21) 178.9047 -DE/DX = 0.0 ! ! D288 D(60,40,41,38) 19.6325 -DE/DX = 0.0 ! ! D289 D(41,40,43,23) -0.337 -DE/DX = 0.0 ! ! D290 D(41,40,43,42) 158.128 -DE/DX = 0.0 ! ! D291 D(60,40,43,23) -158.7947 -DE/DX = 0.0 ! ! D292 D(60,40,43,42) -0.3298 -DE/DX = 0.0 ! ! D293 D(41,40,60,57) -19.3066 -DE/DX = 0.0 ! ! D294 D(41,40,60,59) 179.6019 -DE/DX = 0.0 ! ! D295 D(43,40,60,57) 138.9752 -DE/DX = 0.0 ! ! D296 D(43,40,60,59) -22.1164 -DE/DX = 0.0 ! ! D297 D(61,42,43,23) -179.22 -DE/DX = 0.0 ! ! D298 D(61,42,43,40) 22.4878 -DE/DX = 0.0 ! ! D299 D(97,42,43,23) 20.2331 -DE/DX = 0.0 ! ! D300 D(97,42,43,40) -138.0592 -DE/DX = 0.0 ! ! D301 D(43,42,61,59) -22.1629 -DE/DX = 0.0 ! ! D302 D(43,42,61,103) 176.8788 -DE/DX = 0.0 ! ! D303 D(97,42,61,59) 138.4541 -DE/DX = 0.0 ! ! D304 D(97,42,61,103) -22.5042 -DE/DX = 0.0 ! ! D305 D(43,42,97,25) -0.2224 -DE/DX = 0.0 ! ! D306 D(43,42,97,96) 160.7886 -DE/DX = 0.0 ! ! D307 D(61,42,97,25) -161.0639 -DE/DX = 0.0 ! ! D308 D(61,42,97,96) -0.0529 -DE/DX = 0.0 ! ! D309 D(66,44,46,45) 0.2037 -DE/DX = 0.0 ! ! D310 D(66,44,46,115) -158.3467 -DE/DX = 0.0 ! ! D311 D(113,44,46,45) 158.5663 -DE/DX = 0.0 ! ! D312 D(113,44,46,115) 0.0159 -DE/DX = 0.0 ! ! D313 D(46,44,66,63) 138.1993 -DE/DX = 0.0 ! ! D314 D(46,44,66,65) -22.5331 -DE/DX = 0.0 ! ! D315 D(113,44,66,63) -21.3599 -DE/DX = 0.0 ! ! D316 D(113,44,66,65) 177.9077 -DE/DX = 0.0 ! ! D317 D(46,44,113,109) -137.2868 -DE/DX = 0.0 ! ! D318 D(46,44,113,114) 33.3818 -DE/DX = 0.0 ! ! D319 D(66,44,113,109) 21.3563 -DE/DX = 0.0 ! ! D320 D(66,44,113,114) -167.9751 -DE/DX = 0.0 ! ! D321 D(48,45,46,44) -138.4524 -DE/DX = 0.0 ! ! D322 D(48,45,46,115) 21.2749 -DE/DX = 0.0 ! ! D323 D(68,45,46,44) 22.2511 -DE/DX = 0.0 ! ! D324 D(68,45,46,115) -178.0216 -DE/DX = 0.0 ! ! D325 D(46,45,48,27) -0.193 -DE/DX = 0.0 ! ! D326 D(46,45,48,47) 160.993 -DE/DX = 0.0 ! ! D327 D(68,45,48,27) -161.2297 -DE/DX = 0.0 ! ! D328 D(68,45,48,47) -0.0437 -DE/DX = 0.0 ! ! D329 D(46,45,68,65) -22.4823 -DE/DX = 0.0 ! ! D330 D(46,45,68,67) 176.7248 -DE/DX = 0.0 ! ! D331 D(48,45,68,65) 138.4515 -DE/DX = 0.0 ! ! D332 D(48,45,68,67) -22.3415 -DE/DX = 0.0 ! ! D333 D(44,46,115,116) -33.1419 -DE/DX = 0.0 ! ! D334 D(44,46,115,117) 137.3251 -DE/DX = 0.0 ! ! D335 D(45,46,115,116) 168.0316 -DE/DX = 0.0 ! ! D336 D(45,46,115,117) -21.5013 -DE/DX = 0.0 ! ! D337 D(50,47,48,27) 22.5598 -DE/DX = 0.0 ! ! D338 D(50,47,48,45) -138.5449 -DE/DX = 0.0 ! ! D339 D(70,47,48,27) -176.7247 -DE/DX = 0.0 ! ! D340 D(70,47,48,45) 22.1706 -DE/DX = 0.0 ! ! D341 D(48,47,50,28) -0.6992 -DE/DX = 0.0 ! ! D342 D(48,47,50,49) 160.9494 -DE/DX = 0.0 ! ! D343 D(70,47,50,28) -161.6231 -DE/DX = 0.0 ! ! D344 D(70,47,50,49) 0.0256 -DE/DX = 0.0 ! ! D345 D(48,47,70,67) -21.9991 -DE/DX = 0.0 ! ! D346 D(48,47,70,69) 179.4508 -DE/DX = 0.0 ! ! D347 D(50,47,70,67) 138.6044 -DE/DX = 0.0 ! ! D348 D(50,47,70,69) -19.9457 -DE/DX = 0.0 ! ! D349 D(52,49,50,28) 22.1545 -DE/DX = 0.0 ! ! D350 D(52,49,50,47) -139.273 -DE/DX = 0.0 ! ! D351 D(72,49,50,28) -179.0834 -DE/DX = 0.0 ! ! D352 D(72,49,50,47) 19.489 -DE/DX = 0.0 ! ! D353 D(50,49,52,30) -1.4088 -DE/DX = 0.0 ! ! D354 D(50,49,52,51) 158.7407 -DE/DX = 0.0 ! ! D355 D(72,49,52,30) -160.3168 -DE/DX = 0.0 ! ! D356 D(72,49,52,51) -0.1673 -DE/DX = 0.0 ! ! D357 D(50,49,72,69) -19.1139 -DE/DX = 0.0 ! ! D358 D(50,49,72,71) -178.543 -DE/DX = 0.0 ! ! D359 D(52,49,72,69) 139.5097 -DE/DX = 0.0 ! ! D360 D(52,49,72,71) -19.9194 -DE/DX = 0.0 ! ! D361 D(53,51,52,30) 18.5736 -DE/DX = 0.0 ! ! D362 D(53,51,52,49) -141.4174 -DE/DX = 0.0 ! ! D363 D(74,51,52,30) 179.3656 -DE/DX = 0.0 ! ! D364 D(74,51,52,49) 19.3747 -DE/DX = 0.0 ! ! D365 D(52,51,53,32) -0.6474 -DE/DX = 0.0 ! ! D366 D(52,51,53,149) 163.8878 -DE/DX = 0.0 ! ! D367 D(74,51,53,32) -161.66 -DE/DX = 0.0 ! ! D368 D(74,51,53,149) 2.8752 -DE/DX = 0.0 ! ! D369 D(52,51,74,71) -18.5458 -DE/DX = 0.0 ! ! D370 D(52,51,74,73) 178.2548 -DE/DX = 0.0 ! ! D371 D(53,51,74,71) 142.3403 -DE/DX = 0.0 ! ! D372 D(53,51,74,73) -20.8592 -DE/DX = 0.0 ! ! D373 D(32,53,149,76) 179.544 -DE/DX = 0.0 ! ! D374 D(32,53,149,150) 17.7623 -DE/DX = 0.0 ! ! D375 D(32,53,149,152) -39.0211 -DE/DX = 0.0 ! ! D376 D(51,53,149,76) 15.3545 -DE/DX = 0.0 ! ! D377 D(51,53,149,150) -146.4272 -DE/DX = 0.0 ! ! D378 D(51,53,149,152) 156.7894 -DE/DX = 0.0 ! ! D379 D(78,54,56,36) -157.0018 -DE/DX = 0.0 ! ! D380 D(78,54,56,55) 6.6111 -DE/DX = 0.0 ! ! D381 D(150,54,56,36) 4.7077 -DE/DX = 0.0 ! ! D382 D(150,54,56,55) 168.3205 -DE/DX = 0.0 ! ! D383 D(56,54,78,75) 133.7289 -DE/DX = 0.0 ! ! D384 D(56,54,78,77) -24.635 -DE/DX = 0.0 ! ! D385 D(150,54,78,75) -28.0352 -DE/DX = 0.0 ! ! D386 D(150,54,78,77) 173.6009 -DE/DX = 0.0 ! ! D387 D(56,54,150,34) 6.7278 -DE/DX = 0.0 ! ! D388 D(56,54,150,149) -125.7902 -DE/DX = 0.0 ! ! D389 D(56,54,150,151) 120.9424 -DE/DX = 0.0 ! ! D390 D(56,54,150,152) 167.0637 -DE/DX = 0.0 ! ! D391 D(78,54,150,34) 168.4302 -DE/DX = 0.0 ! ! D392 D(78,54,150,149) 35.9121 -DE/DX = 0.0 ! ! D393 D(78,54,150,151) -77.3553 -DE/DX = 0.0 ! ! D394 D(78,54,150,152) -31.234 -DE/DX = 0.0 ! ! D395 D(58,55,56,36) 19.9747 -DE/DX = 0.0 ! ! D396 D(58,55,56,54) -143.9152 -DE/DX = 0.0 ! ! D397 D(80,55,56,36) 179.4832 -DE/DX = 0.0 ! ! D398 D(80,55,56,54) 15.5933 -DE/DX = 0.0 ! ! D399 D(56,55,58,38) 0.0223 -DE/DX = 0.0 ! ! D400 D(56,55,58,57) 159.5989 -DE/DX = 0.0 ! ! D401 D(80,55,58,38) -159.7522 -DE/DX = 0.0 ! ! D402 D(80,55,58,57) -0.1757 -DE/DX = 0.0 ! ! D403 D(56,55,80,77) -19.7225 -DE/DX = 0.0 ! ! D404 D(56,55,80,79) 178.9408 -DE/DX = 0.0 ! ! D405 D(58,55,80,77) 140.0016 -DE/DX = 0.0 ! ! D406 D(58,55,80,79) -21.3351 -DE/DX = 0.0 ! ! D407 D(60,57,58,38) 19.9227 -DE/DX = 0.0 ! ! D408 D(60,57,58,55) -139.4869 -DE/DX = 0.0 ! ! D409 D(81,57,58,38) -179.0426 -DE/DX = 0.0 ! ! D410 D(81,57,58,55) 21.5479 -DE/DX = 0.0 ! ! D411 D(58,57,60,40) -0.4408 -DE/DX = 0.0 ! ! D412 D(58,57,60,59) 160.9269 -DE/DX = 0.0 ! ! D413 D(81,57,60,40) -161.7633 -DE/DX = 0.0 ! ! D414 D(81,57,60,59) -0.3956 -DE/DX = 0.0 ! ! D415 D(58,57,81,79) -21.3468 -DE/DX = 0.0 ! ! D416 D(58,57,81,101) 177.0934 -DE/DX = 0.0 ! ! D417 D(60,57,81,79) 139.7587 -DE/DX = 0.0 ! ! D418 D(60,57,81,101) -21.8011 -DE/DX = 0.0 ! ! D419 D(61,59,60,40) 22.3665 -DE/DX = 0.0 ! ! D420 D(61,59,60,57) -138.7997 -DE/DX = 0.0 ! ! D421 D(102,59,60,40) -176.5693 -DE/DX = 0.0 ! ! D422 D(102,59,60,57) 22.2645 -DE/DX = 0.0 ! ! D423 D(60,59,61,42) -0.2476 -DE/DX = 0.0 ! ! D424 D(60,59,61,103) 160.8088 -DE/DX = 0.0 ! ! D425 D(102,59,61,42) -161.4 -DE/DX = 0.0 ! ! D426 D(102,59,61,103) -0.3436 -DE/DX = 0.0 ! ! D427 D(60,59,102,101) -21.8005 -DE/DX = 0.0 ! ! D428 D(60,59,102,141) 178.2385 -DE/DX = 0.0 ! ! D429 D(61,59,102,101) 139.0029 -DE/DX = 0.0 ! ! D430 D(61,59,102,141) -20.9581 -DE/DX = 0.0 ! ! D431 D(42,61,103,104) 22.531 -DE/DX = 0.0 ! ! D432 D(42,61,103,143) -177.9087 -DE/DX = 0.0 ! ! D433 D(59,61,103,104) -138.2017 -DE/DX = 0.0 ! ! D434 D(59,61,103,143) 21.3586 -DE/DX = 0.0 ! ! D435 D(5,62,64,63) 0.2854 -DE/DX = 0.0 ! ! D436 D(5,62,64,109) -158.4953 -DE/DX = 0.0 ! ! D437 D(111,62,64,63) 158.9334 -DE/DX = 0.0 ! ! D438 D(111,62,64,109) 0.1527 -DE/DX = 0.0 ! ! D439 D(5,62,111,112) -168.4859 -DE/DX = 0.0 ! ! D440 D(5,62,111,127) 20.8505 -DE/DX = 0.0 ! ! D441 D(64,62,111,112) 32.5701 -DE/DX = 0.0 ! ! D442 D(64,62,111,127) -138.0935 -DE/DX = 0.0 ! ! D443 D(7,63,64,62) 21.8038 -DE/DX = 0.0 ! ! D444 D(7,63,64,109) -178.2371 -DE/DX = 0.0 ! ! D445 D(66,63,64,62) -138.9991 -DE/DX = 0.0 ! ! D446 D(66,63,64,109) 20.96 -DE/DX = 0.0 ! ! D447 D(7,63,66,44) -160.8088 -DE/DX = 0.0 ! ! D448 D(7,63,66,65) 0.2474 -DE/DX = 0.0 ! ! D449 D(64,63,66,44) 0.3431 -DE/DX = 0.0 ! ! D450 D(64,63,66,65) 161.3993 -DE/DX = 0.0 ! ! D451 D(62,64,109,110) -32.893 -DE/DX = 0.0 ! ! D452 D(62,64,109,113) 137.566 -DE/DX = 0.0 ! ! D453 D(63,64,109,110) 168.0434 -DE/DX = 0.0 ! ! D454 D(63,64,109,113) -21.4976 -DE/DX = 0.0 ! ! D455 D(9,65,66,44) -176.8785 -DE/DX = 0.0 ! ! D456 D(9,65,66,63) 22.1635 -DE/DX = 0.0 ! ! D457 D(68,65,66,44) 22.5048 -DE/DX = 0.0 ! ! D458 D(68,65,66,63) -138.4532 -DE/DX = 0.0 ! ! D459 D(9,65,68,45) -160.7874 -DE/DX = 0.0 ! ! D460 D(9,65,68,67) 0.2236 -DE/DX = 0.0 ! ! D461 D(66,65,68,45) 0.0537 -DE/DX = 0.0 ! ! D462 D(66,65,68,67) 161.0648 -DE/DX = 0.0 ! ! D463 D(11,67,68,45) -179.4533 -DE/DX = 0.0 ! ! D464 D(11,67,68,65) 19.8395 -DE/DX = 0.0 ! ! D465 D(70,67,68,45) 22.5832 -DE/DX = 0.0 ! ! D466 D(70,67,68,65) -138.124 -DE/DX = 0.0 ! ! D467 D(11,67,70,47) -158.5619 -DE/DX = 0.0 ! ! D468 D(11,67,70,69) 0.1799 -DE/DX = 0.0 ! ! D469 D(68,67,70,47) -0.3998 -DE/DX = 0.0 ! ! D470 D(68,67,70,69) 158.3421 -DE/DX = 0.0 ! ! D471 D(72,69,70,47) 20.2462 -DE/DX = 0.0 ! ! D472 D(72,69,70,67) -138.2444 -DE/DX = 0.0 ! ! D473 D(83,69,70,47) 178.5706 -DE/DX = 0.0 ! ! D474 D(83,69,70,67) 20.08 -DE/DX = 0.0 ! ! D475 D(70,69,72,49) -0.7398 -DE/DX = 0.0 ! ! D476 D(70,69,72,71) 158.9229 -DE/DX = 0.0 ! ! D477 D(83,69,72,49) -159.3277 -DE/DX = 0.0 ! ! D478 D(83,69,72,71) 0.335 -DE/DX = 0.0 ! ! D479 D(70,69,83,10) -20.0545 -DE/DX = 0.0 ! ! D480 D(70,69,83,82) 179.6402 -DE/DX = 0.0 ! ! D481 D(72,69,83,10) 138.2979 -DE/DX = 0.0 ! ! D482 D(72,69,83,82) -22.0074 -DE/DX = 0.0 ! ! D483 D(74,71,72,49) 20.7739 -DE/DX = 0.0 ! ! D484 D(74,71,72,69) -138.7472 -DE/DX = 0.0 ! ! D485 D(85,71,72,49) -179.1237 -DE/DX = 0.0 ! ! D486 D(85,71,72,69) 21.3551 -DE/DX = 0.0 ! ! D487 D(72,71,74,51) -1.5405 -DE/DX = 0.0 ! ! D488 D(72,71,74,73) 161.8636 -DE/DX = 0.0 ! ! D489 D(85,71,74,51) -161.8638 -DE/DX = 0.0 ! ! D490 D(85,71,74,73) 1.5403 -DE/DX = 0.0 ! ! D491 D(72,71,85,82) -21.3554 -DE/DX = 0.0 ! ! D492 D(72,71,85,84) 179.124 -DE/DX = 0.0 ! ! D493 D(74,71,85,82) 138.7469 -DE/DX = 0.0 ! ! D494 D(74,71,85,84) -20.7737 -DE/DX = 0.0 ! ! D495 D(76,73,74,51) 20.8643 -DE/DX = 0.0 ! ! D496 D(76,73,74,71) -142.3353 -DE/DX = 0.0 ! ! D497 D(87,73,74,51) -178.2554 -DE/DX = 0.0 ! ! D498 D(87,73,74,71) 18.545 -DE/DX = 0.0 ! ! D499 D(74,73,76,75) 161.6563 -DE/DX = 0.0 ! ! D500 D(74,73,76,149) -2.8853 -DE/DX = 0.0 ! ! D501 D(87,73,76,75) 0.649 -DE/DX = 0.0 ! ! D502 D(87,73,76,149) -163.8925 -DE/DX = 0.0 ! ! D503 D(74,73,87,84) -19.3729 -DE/DX = 0.0 ! ! D504 D(74,73,87,86) -179.3634 -DE/DX = 0.0 ! ! D505 D(76,73,87,84) 141.4131 -DE/DX = 0.0 ! ! D506 D(76,73,87,86) -18.5775 -DE/DX = 0.0 ! ! D507 D(78,75,76,73) -136.0642 -DE/DX = 0.0 ! ! D508 D(78,75,76,149) 27.9465 -DE/DX = 0.0 ! ! D509 D(89,75,76,73) 16.4304 -DE/DX = 0.0 ! ! D510 D(89,75,76,149) -179.5589 -DE/DX = 0.0 ! ! D511 D(76,75,78,54) -4.8178 -DE/DX = 0.0 ! ! D512 D(76,75,78,77) 153.7488 -DE/DX = 0.0 ! ! D513 D(89,75,78,54) -157.7433 -DE/DX = 0.0 ! ! D514 D(89,75,78,77) 0.8233 -DE/DX = 0.0 ! ! D515 D(76,75,89,86) -15.7959 -DE/DX = 0.0 ! ! D516 D(76,75,89,88) -177.078 -DE/DX = 0.0 ! ! D517 D(78,75,89,86) 136.5077 -DE/DX = 0.0 ! ! D518 D(78,75,89,88) -24.7744 -DE/DX = 0.0 ! ! D519 D(73,76,149,53) -15.3496 -DE/DX = 0.0 ! ! D520 D(73,76,149,150) 146.4321 -DE/DX = 0.0 ! ! D521 D(73,76,149,152) -156.7827 -DE/DX = 0.0 ! ! D522 D(75,76,149,53) -179.5454 -DE/DX = 0.0 ! ! D523 D(75,76,149,150) -17.7637 -DE/DX = 0.0 ! ! D524 D(75,76,149,152) 39.0215 -DE/DX = 0.0 ! ! D525 D(80,77,78,54) 20.4409 -DE/DX = 0.0 ! ! D526 D(80,77,78,75) -138.4003 -DE/DX = 0.0 ! ! D527 D(90,77,78,54) -177.7414 -DE/DX = 0.0 ! ! D528 D(90,77,78,75) 23.4174 -DE/DX = 0.0 ! ! D529 D(78,77,80,55) 1.6748 -DE/DX = 0.0 ! ! D530 D(78,77,80,79) 163.3431 -DE/DX = 0.0 ! ! D531 D(90,77,80,55) -160.4238 -DE/DX = 0.0 ! ! D532 D(90,77,80,79) 1.2444 -DE/DX = 0.0 ! ! D533 D(78,77,90,88) -23.7823 -DE/DX = 0.0 ! ! D534 D(78,77,90,99) 174.8297 -DE/DX = 0.0 ! ! D535 D(80,77,90,88) 138.1384 -DE/DX = 0.0 ! ! D536 D(80,77,90,99) -23.2496 -DE/DX = 0.0 ! ! D537 D(81,79,80,55) 21.4442 -DE/DX = 0.0 ! ! D538 D(81,79,80,77) -139.9304 -DE/DX = 0.0 ! ! D539 D(100,79,80,55) -177.1938 -DE/DX = 0.0 ! ! D540 D(100,79,80,77) 21.4316 -DE/DX = 0.0 ! ! D541 D(80,79,81,57) -0.0384 -DE/DX = 0.0 ! ! D542 D(80,79,81,101) 161.6061 -DE/DX = 0.0 ! ! D543 D(100,79,81,57) -161.4609 -DE/DX = 0.0 ! ! D544 D(100,79,81,101) 0.1835 -DE/DX = 0.0 ! ! D545 D(80,79,100,99) -22.09 -DE/DX = 0.0 ! ! D546 D(80,79,100,133) 177.9283 -DE/DX = 0.0 ! ! D547 D(81,79,100,99) 139.0191 -DE/DX = 0.0 ! ! D548 D(81,79,100,133) -20.9626 -DE/DX = 0.0 ! ! D549 D(57,81,101,102) 22.0585 -DE/DX = 0.0 ! ! D550 D(57,81,101,137) -178.0915 -DE/DX = 0.0 ! ! D551 D(79,81,101,102) -139.2589 -DE/DX = 0.0 ! ! D552 D(79,81,101,137) 20.5912 -DE/DX = 0.0 ! ! D553 D(85,82,83,10) -138.2981 -DE/DX = 0.0 ! ! D554 D(85,82,83,69) 22.0072 -DE/DX = 0.0 ! ! D555 D(92,82,83,10) 20.0541 -DE/DX = 0.0 ! ! D556 D(92,82,83,69) -179.6406 -DE/DX = 0.0 ! ! D557 D(83,82,85,71) -0.3345 -DE/DX = 0.0 ! ! D558 D(83,82,85,84) 159.3278 -DE/DX = 0.0 ! ! D559 D(92,82,85,71) -158.9222 -DE/DX = 0.0 ! ! D560 D(92,82,85,84) 0.7401 -DE/DX = 0.0 ! ! D561 D(83,82,92,25) -20.0803 -DE/DX = 0.0 ! ! D562 D(83,82,92,91) -178.5714 -DE/DX = 0.0 ! ! D563 D(85,82,92,25) 138.2439 -DE/DX = 0.0 ! ! D564 D(85,82,92,91) -20.2471 -DE/DX = 0.0 ! ! D565 D(87,84,85,71) 19.9202 -DE/DX = 0.0 ! ! D566 D(87,84,85,82) -139.5085 -DE/DX = 0.0 ! ! D567 D(94,84,85,71) 178.543 -DE/DX = 0.0 ! ! D568 D(94,84,85,82) 19.1143 -DE/DX = 0.0 ! ! D569 D(85,84,87,73) 0.1653 -DE/DX = 0.0 ! ! D570 D(85,84,87,86) 160.3147 -DE/DX = 0.0 ! ! D571 D(94,84,87,73) -158.742 -DE/DX = 0.0 ! ! D572 D(94,84,87,86) 1.4075 -DE/DX = 0.0 ! ! D573 D(85,84,94,91) -19.4897 -DE/DX = 0.0 ! ! D574 D(85,84,94,93) 179.084 -DE/DX = 0.0 ! ! D575 D(87,84,94,91) 139.2715 -DE/DX = 0.0 ! ! D576 D(87,84,94,93) -22.1549 -DE/DX = 0.0 ! ! D577 D(89,86,87,73) 19.2368 -DE/DX = 0.0 ! ! D578 D(89,86,87,84) -140.7015 -DE/DX = 0.0 ! ! D579 D(95,86,87,73) 179.9411 -DE/DX = 0.0 ! ! D580 D(95,86,87,84) 20.0027 -DE/DX = 0.0 ! ! D581 D(87,86,89,75) -1.9962 -DE/DX = 0.0 ! ! D582 D(87,86,89,88) 159.6804 -DE/DX = 0.0 ! ! D583 D(95,86,89,75) -162.9 -DE/DX = 0.0 ! ! D584 D(95,86,89,88) -1.2235 -DE/DX = 0.0 ! ! D585 D(87,86,95,93) -20.6908 -DE/DX = 0.0 ! ! D586 D(87,86,95,107) 177.5202 -DE/DX = 0.0 ! ! D587 D(89,86,95,93) 139.9695 -DE/DX = 0.0 ! ! D588 D(89,86,95,107) -21.8195 -DE/DX = 0.0 ! ! D589 D(90,88,89,75) 24.4479 -DE/DX = 0.0 ! ! D590 D(90,88,89,86) -137.2032 -DE/DX = 0.0 ! ! D591 D(108,88,89,75) -175.2791 -DE/DX = 0.0 ! ! D592 D(108,88,89,86) 23.0698 -DE/DX = 0.0 ! ! D593 D(89,88,90,77) -0.1622 -DE/DX = 0.0 ! ! D594 D(89,88,90,99) 161.243 -DE/DX = 0.0 ! ! D595 D(108,88,90,77) -160.6273 -DE/DX = 0.0 ! ! D596 D(108,88,90,99) 0.7779 -DE/DX = 0.0 ! ! D597 D(89,88,108,107) -21.8346 -DE/DX = 0.0 ! ! D598 D(89,88,108,145) 178.2233 -DE/DX = 0.0 ! ! D599 D(90,88,108,107) 138.1606 -DE/DX = 0.0 ! ! D600 D(90,88,108,145) -21.7816 -DE/DX = 0.0 ! ! D601 D(77,90,99,100) 22.3836 -DE/DX = 0.0 ! ! D602 D(77,90,99,129) -178.3585 -DE/DX = 0.0 ! ! D603 D(88,90,99,100) -138.6946 -DE/DX = 0.0 ! ! D604 D(88,90,99,129) 20.5633 -DE/DX = 0.0 ! ! D605 D(94,91,92,25) -138.6041 -DE/DX = 0.0 ! ! D606 D(94,91,92,82) 19.9464 -DE/DX = 0.0 ! ! D607 D(98,91,92,25) 21.9992 -DE/DX = 0.0 ! ! D608 D(98,91,92,82) -179.4503 -DE/DX = 0.0 ! ! D609 D(92,91,94,84) -0.0255 -DE/DX = 0.0 ! ! D610 D(92,91,94,93) 161.6221 -DE/DX = 0.0 ! ! D611 D(98,91,94,84) -160.9491 -DE/DX = 0.0 ! ! D612 D(98,91,94,93) 0.6985 -DE/DX = 0.0 ! ! D613 D(92,91,98,96) -22.1719 -DE/DX = 0.0 ! ! D614 D(92,91,98,105) 176.725 -DE/DX = 0.0 ! ! D615 D(94,91,98,96) 138.5434 -DE/DX = 0.0 ! ! D616 D(94,91,98,105) -22.5596 -DE/DX = 0.0 ! ! D617 D(95,93,94,84) 21.3833 -DE/DX = 0.0 ! ! D618 D(95,93,94,91) -140.0664 -DE/DX = 0.0 ! ! D619 D(106,93,94,84) -176.8701 -DE/DX = 0.0 ! ! D620 D(106,93,94,91) 21.6802 -DE/DX = 0.0 ! ! D621 D(94,93,95,86) 0.0719 -DE/DX = 0.0 ! ! D622 D(94,93,95,107) 161.9937 -DE/DX = 0.0 ! ! D623 D(106,93,95,86) -161.7258 -DE/DX = 0.0 ! ! D624 D(106,93,95,107) 0.196 -DE/DX = 0.0 ! ! D625 D(94,93,106,105) -22.1176 -DE/DX = 0.0 ! ! D626 D(94,93,106,131) 177.4947 -DE/DX = 0.0 ! ! D627 D(95,93,106,105) 139.4148 -DE/DX = 0.0 ! ! D628 D(95,93,106,131) -20.9729 -DE/DX = 0.0 ! ! D629 D(86,95,107,108) 22.8891 -DE/DX = 0.0 ! ! D630 D(86,95,107,147) -177.8739 -DE/DX = 0.0 ! ! D631 D(93,95,107,108) -138.7298 -DE/DX = 0.0 ! ! D632 D(93,95,107,147) 20.5072 -DE/DX = 0.0 ! ! D633 D(98,96,97,25) 22.341 -DE/DX = 0.0 ! ! D634 D(98,96,97,42) -138.452 -DE/DX = 0.0 ! ! D635 D(104,96,97,25) -176.7257 -DE/DX = 0.0 ! ! D636 D(104,96,97,42) 22.4814 -DE/DX = 0.0 ! ! D637 D(97,96,98,91) 0.0451 -DE/DX = 0.0 ! ! D638 D(97,96,98,105) 161.2295 -DE/DX = 0.0 ! ! D639 D(104,96,98,91) -160.9912 -DE/DX = 0.0 ! ! D640 D(104,96,98,105) 0.1932 -DE/DX = 0.0 ! ! D641 D(97,96,104,103) -22.2516 -DE/DX = 0.0 ! ! D642 D(97,96,104,139) 178.0203 -DE/DX = 0.0 ! ! D643 D(98,96,104,103) 138.4514 -DE/DX = 0.0 ! ! D644 D(98,96,104,139) -21.2766 -DE/DX = 0.0 ! ! D645 D(91,98,105,106) 21.913 -DE/DX = 0.0 ! ! D646 D(91,98,105,135) -178.2362 -DE/DX = 0.0 ! ! D647 D(96,98,105,106) -138.9293 -DE/DX = 0.0 ! ! D648 D(96,98,105,135) 20.9215 -DE/DX = 0.0 ! ! D649 D(90,99,100,79) 0.2229 -DE/DX = 0.0 ! ! D650 D(90,99,100,133) 159.0253 -DE/DX = 0.0 ! ! D651 D(129,99,100,79) -157.8263 -DE/DX = 0.0 ! ! D652 D(129,99,100,133) 0.976 -DE/DX = 0.0 ! ! D653 D(90,99,129,130) 168.3464 -DE/DX = 0.0 ! ! D654 D(90,99,129,145) -21.0939 -DE/DX = 0.0 ! ! D655 D(100,99,129,130) -33.3071 -DE/DX = 0.0 ! ! D656 D(100,99,129,145) 137.2526 -DE/DX = 0.0 ! ! D657 D(79,100,133,134) -168.3486 -DE/DX = 0.0 ! ! D658 D(79,100,133,137) 21.2146 -DE/DX = 0.0 ! ! D659 D(99,100,133,134) 32.5496 -DE/DX = 0.0 ! ! D660 D(99,100,133,137) -137.8872 -DE/DX = 0.0 ! ! D661 D(81,101,102,59) -0.288 -DE/DX = 0.0 ! ! D662 D(81,101,102,141) 158.4949 -DE/DX = 0.0 ! ! D663 D(137,101,102,59) -158.9369 -DE/DX = 0.0 ! ! D664 D(137,101,102,141) -0.154 -DE/DX = 0.0 ! ! D665 D(81,101,137,133) -20.853 -DE/DX = 0.0 ! ! D666 D(81,101,137,138) 168.4811 -DE/DX = 0.0 ! ! D667 D(102,101,137,133) 138.092 -DE/DX = 0.0 ! ! D668 D(102,101,137,138) -32.5739 -DE/DX = 0.0 ! ! D669 D(59,102,141,142) -168.0452 -DE/DX = 0.0 ! ! D670 D(59,102,141,143) 21.4959 -DE/DX = 0.0 ! ! D671 D(101,102,141,142) 32.8892 -DE/DX = 0.0 ! ! D672 D(101,102,141,143) -137.5698 -DE/DX = 0.0 ! ! D673 D(61,103,104,96) -0.2018 -DE/DX = 0.0 ! ! D674 D(61,103,104,139) 158.3493 -DE/DX = 0.0 ! ! D675 D(143,103,104,96) -158.5656 -DE/DX = 0.0 ! ! D676 D(143,103,104,139) -0.0145 -DE/DX = 0.0 ! ! D677 D(61,103,143,141) -21.3548 -DE/DX = 0.0 ! ! D678 D(61,103,143,144) 167.9766 -DE/DX = 0.0 ! ! D679 D(104,103,143,141) 137.2895 -DE/DX = 0.0 ! ! D680 D(104,103,143,144) -33.379 -DE/DX = 0.0 ! ! D681 D(96,104,139,135) 21.5027 -DE/DX = 0.0 ! ! D682 D(96,104,139,140) -168.0289 -DE/DX = 0.0 ! ! D683 D(103,104,139,135) -137.3245 -DE/DX = 0.0 ! ! D684 D(103,104,139,140) 33.1439 -DE/DX = 0.0 ! ! D685 D(98,105,106,93) 0.4094 -DE/DX = 0.0 ! ! D686 D(98,105,106,131) 159.6232 -DE/DX = 0.0 ! ! D687 D(135,105,106,93) -158.2735 -DE/DX = 0.0 ! ! D688 D(135,105,106,131) 0.9403 -DE/DX = 0.0 ! ! D689 D(98,105,135,136) 168.165 -DE/DX = 0.0 ! ! D690 D(98,105,135,139) -21.23 -DE/DX = 0.0 ! ! D691 D(106,105,135,136) -32.8412 -DE/DX = 0.0 ! ! D692 D(106,105,135,139) 137.7639 -DE/DX = 0.0 ! ! D693 D(93,106,131,132) -168.202 -DE/DX = 0.0 ! ! D694 D(93,106,131,147) 21.2999 -DE/DX = 0.0 ! ! D695 D(105,106,131,132) 32.3288 -DE/DX = 0.0 ! ! D696 D(105,106,131,147) -138.1694 -DE/DX = 0.0 ! ! D697 D(95,107,108,88) -1.18 -DE/DX = 0.0 ! ! D698 D(95,107,108,145) 157.5879 -DE/DX = 0.0 ! ! D699 D(147,107,108,88) -159.2284 -DE/DX = 0.0 ! ! D700 D(147,107,108,145) -0.4605 -DE/DX = 0.0 ! ! D701 D(95,107,147,131) -20.7169 -DE/DX = 0.0 ! ! D702 D(95,107,147,148) 168.4067 -DE/DX = 0.0 ! ! D703 D(108,107,147,131) 137.5059 -DE/DX = 0.0 ! ! D704 D(108,107,147,148) -33.3706 -DE/DX = 0.0 ! ! D705 D(88,108,145,129) 21.7687 -DE/DX = 0.0 ! ! D706 D(88,108,145,146) -167.9968 -DE/DX = 0.0 ! ! D707 D(107,108,145,129) -137.3363 -DE/DX = 0.0 ! ! D708 D(107,108,145,146) 32.8981 -DE/DX = 0.0 ! ! D709 D(64,109,113,44) 0.2115 -DE/DX = 0.0 ! ! D710 D(64,109,113,114) -170.5622 -DE/DX = 0.0 ! ! D711 D(110,109,113,44) 170.7843 -DE/DX = 0.0 ! ! D712 D(110,109,113,114) 0.0106 -DE/DX = 0.0 ! ! D713 D(62,111,127,3) 0.1742 -DE/DX = 0.0 ! ! D714 D(62,111,127,128) 170.7232 -DE/DX = 0.0 ! ! D715 D(112,111,127,3) -170.5987 -DE/DX = 0.0 ! ! D716 D(112,111,127,128) -0.0497 -DE/DX = 0.0 ! ! D717 D(46,115,117,27) 0.1051 -DE/DX = 0.0 ! ! D718 D(46,115,117,118) -170.6075 -DE/DX = 0.0 ! ! D719 D(116,115,117,27) 170.6832 -DE/DX = 0.0 ! ! D720 D(116,115,117,118) -0.0294 -DE/DX = 0.0 ! ! D721 D(29,119,121,12) 0.3624 -DE/DX = 0.0 ! ! D722 D(29,119,121,122) -170.6201 -DE/DX = 0.0 ! ! D723 D(120,119,121,12) 170.9732 -DE/DX = 0.0 ! ! D724 D(120,119,121,122) -0.0092 -DE/DX = 0.0 ! ! D725 D(14,123,125,1) 0.1688 -DE/DX = 0.0 ! ! D726 D(14,123,125,126) -170.5051 -DE/DX = 0.0 ! ! D727 D(124,123,125,1) 170.5167 -DE/DX = 0.0 ! ! D728 D(124,123,125,126) -0.1572 -DE/DX = 0.0 ! ! D729 D(99,129,145,108) -0.1687 -DE/DX = 0.0 ! ! D730 D(99,129,145,146) -170.5173 -DE/DX = 0.0 ! ! D731 D(130,129,145,108) 170.5056 -DE/DX = 0.0 ! ! D732 D(130,129,145,146) 0.1569 -DE/DX = 0.0 ! ! D733 D(106,131,147,107) -0.3637 -DE/DX = 0.0 ! ! D734 D(106,131,147,148) 170.62 -DE/DX = 0.0 ! ! D735 D(132,131,147,107) -170.9745 -DE/DX = 0.0 ! ! D736 D(132,131,147,148) 0.0092 -DE/DX = 0.0 ! ! D737 D(100,133,137,101) -0.1748 -DE/DX = 0.0 ! ! D738 D(100,133,137,138) 170.6003 -DE/DX = 0.0 ! ! D739 D(134,133,137,101) -170.725 -DE/DX = 0.0 ! ! D740 D(134,133,137,138) 0.0501 -DE/DX = 0.0 ! ! D741 D(105,135,139,104) -0.1046 -DE/DX = 0.0 ! ! D742 D(105,135,139,140) -170.684 -DE/DX = 0.0 ! ! D743 D(136,135,139,104) 170.6089 -DE/DX = 0.0 ! ! D744 D(136,135,139,140) 0.0294 -DE/DX = 0.0 ! ! D745 D(102,141,143,103) -0.2116 -DE/DX = 0.0 ! ! D746 D(102,141,143,144) 170.5621 -DE/DX = 0.0 ! ! D747 D(142,141,143,103) -170.7842 -DE/DX = 0.0 ! ! D748 D(142,141,143,144) -0.0106 -DE/DX = 0.0 ! ! D749 D(53,149,150,34) 13.5028 -DE/DX = 0.0 ! ! D750 D(53,149,150,54) 149.1007 -DE/DX = 0.0 ! ! D751 D(53,149,150,151) -98.6857 -DE/DX = 0.0 ! ! D752 D(76,149,150,34) -149.0905 -DE/DX = 0.0 ! ! D753 D(76,149,150,54) -13.4926 -DE/DX = 0.0 ! ! D754 D(76,149,150,151) 98.721 -DE/DX = 0.0 ! ! D755 D(53,149,152,151) 107.5341 -DE/DX = 0.0 ! ! D756 D(76,149,152,151) -107.5898 -DE/DX = 0.0 ! ! D757 D(151,150,152,149) -179.9809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-AX4\Freq\RB3LYP\6-31G(d)\C130H22\TC1309\25-Jan-2016\0\\#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\CNT - ts opt freq b3lyp/6-31g(d)\\0,1\C,6.1780643934,1.9436951038,2.89499244 44\C,4.9444753136,3.2040431512,1.1762872727\C,6.1693179857,2.945547486 9,1.8390855293\C,3.6930432247,3.2534694315,-0.9428852276\C,4.938644077 6,3.3972003276,-0.2467390346\C,2.4595178222,2.0991750282,-2.7161866866 \C,3.6932635671,2.5986957796,-2.1985417395\C,1.2380177491,0.1054862646 ,-3.467748281\C,2.4610678746,0.815008308,-3.3596904189\C,0.0005191242, -1.9374457742,-2.8685968822\C,1.2384547971,-1.3080533848,-3.2182575051 \C,6.1701345341,-2.1457692893,2.7516381574\C,4.957380338,-0.1223925268 ,3.4606686177\C,6.1769810389,-0.8392544771,3.3908931257\C,3.7129010601 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Job cpu time: 24 days 23 hours 47 minutes 28.3 seconds. File lengths (MBytes): RWF= 125315 Int= 0 D2E= 0 Chk= 306 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 19:32:10 2016.