Entering Gaussian System, Link 0=g16 Input=gaussian-7-3-2-3-2-2-8.gjf Output=gaussian-7-3-2-3-2-2-8.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/ephemeral/4662323.pbs/Gau-4093337.inp" -scrdir="/rds/general/user/rzepa/ephemeral/4662323.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 4093338. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Oct-2021 ****************************************** %Chk=checkpoint.chk %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=57139MB ---------------------------------------------------------------------- # opt(calcfc,ts,noeigentest) freq b3lyp empiricaldispersion=gd3bj scrf =(cpcm,solvent=tetrahydrofuran) def2svpp integral=(acc2e=14,grid=super finegrid,noxctest) ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=6,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=43,7=202,11=2,25=1,27=14,30=1,47=8,70=2101,71=2,72=20,74=-5,75=-7,124=41,140=1/1,2,3; 4//1; 5/5=2,38=5,53=20,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,13=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/10=1,25=1,87=14/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=6/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=43,7=202,11=2,25=1,27=14,30=1,47=8,70=2105,71=1,72=20,74=-5,75=-7,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20,87=14/2; 7/87=14/1,2,3,16; 1/5=1,11=1,18=20,26=6/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43795 -1.1502 -0.70276 H 0.84701 -0.03139 -0.0404 O -0.79077 -0.95328 -0.99965 Li -2.10999 0.30774 -0.23904 O -0.6635 1.31502 0.56603 C 0.53649 1.27677 0.13445 O -3.52457 1.5911 0.74693 O -2.6559 1.12154 -2.04447 C -4.81023 1.87112 0.1986 H -5.59011 1.36587 0.80138 H -4.82386 1.45673 -0.81926 C -3.19768 2.63282 1.65928 H -3.71889 2.46627 2.62593 H -2.11082 2.59388 1.81104 C -2.32505 0.41216 -3.24177 H -2.16602 -0.6393 -2.96778 H -3.16058 0.49401 -3.96702 C -2.18357 2.47886 -2.13464 H -1.59704 2.67826 -1.22488 H -3.04919 3.16452 -2.15649 C 1.42168 -1.05421 -1.79883 C 2.2177 -0.88347 -2.70135 C 0.37965 -3.61692 -0.29176 H 1.01006 -3.78258 -1.1849 H -0.66949 -3.5848 -0.62952 C 0.73927 -2.25293 0.34849 C 0.58612 -4.75718 0.71975 H 0.32195 -5.71892 0.2439 C 2.05968 -4.78646 1.16302 H 2.71306 -4.97418 0.29076 H 2.2257 -5.61244 1.8796 C 2.21194 -2.30474 0.79486 H 2.50078 -1.34248 1.24918 H 2.86545 -2.45592 -0.08234 C 2.42462 -3.43992 1.81299 H 3.4842 -3.45387 2.1255 C 1.52655 -3.20332 3.04092 H 1.68888 -4.00172 3.78902 H 1.79267 -2.24454 3.52405 C -0.16047 -2.04434 1.58354 H -1.21081 -2.00494 1.25791 H 0.06668 -1.0686 2.04387 C -0.31344 -4.52211 1.94669 H -1.37621 -4.51417 1.63987 H -0.18859 -5.34734 2.67259 C 0.05187 -3.17743 2.60031 H -0.59563 -3.00516 3.47916 C 3.05168 1.52608 0.34106 H 3.19855 0.43435 0.28584 H 3.06942 1.89997 -0.69969 C 4.18768 2.17132 1.15254 H 5.15803 1.92063 0.68771 C 1.68503 1.84444 0.97923 C 1.6632 1.33648 2.43186 H 1.77608 0.23931 2.44476 H 0.68287 1.56485 2.88363 C 4.15129 1.63452 2.59574 H 4.97921 2.07177 3.18437 H 4.29595 0.5379 2.59403 C 2.79835 1.9842 3.24351 H 2.77335 1.59983 4.27901 C 2.6138 3.51207 3.25494 H 1.65107 3.77219 3.73276 H 3.41406 3.98829 3.85156 C 4.00075 3.69899 1.16807 H 4.04205 4.09465 0.13618 H 4.82122 4.17782 1.73435 C 1.51147 3.38599 1.00365 H 1.50798 3.77286 -0.03304 H 0.53084 3.63192 1.44774 C 2.64497 4.04313 1.8105 H 2.50254 5.13885 1.81388 H 0.69354 1.52382 -0.95183 C -1.06329 1.09333 -3.75827 C -1.34043 2.56635 -3.42056 C -4.9793 3.41129 0.24743 C -3.70522 3.90215 0.97349 H -5.889 3.68516 0.80652 H -5.06799 3.84662 -0.76066 H -3.90323 4.72077 1.68417 H -2.95411 4.25358 0.24704 H -0.88847 0.92107 -4.83308 H -0.19516 0.71579 -3.19456 H -1.91684 3.04493 -4.23106 H -0.41854 3.15172 -3.27139 C 3.19578 -0.638 -3.77423 C 4.53649 -0.20683 -3.13907 H 5.28505 -0.00868 -3.92743 H 4.40842 0.71071 -2.53908 H 4.92884 -0.99782 -2.47652 C 3.39907 -1.92873 -4.59674 H 4.13492 -1.7535 -5.40225 H 3.7719 -2.74769 -3.95732 H 2.45032 -2.2549 -5.05719 C 2.66902 0.48754 -4.69148 H 1.70981 0.20094 -5.15526 H 2.50711 1.41692 -4.11839 H 3.3985 0.6948 -5.49519 O -3.38497 -1.19469 0.29978 C -4.12303 -1.38254 1.50061 H -3.56997 -2.0784 2.16398 C -3.61387 -2.35558 -0.49032 H -2.97442 -3.18157 -0.12253 H -3.32238 -2.12507 -1.52377 C -5.46042 -1.99564 1.05093 H -5.85493 -2.70335 1.79731 H -6.21513 -1.20638 0.9034 C -5.10823 -2.6778 -0.29937 H -5.28681 -3.76481 -0.28566 H -5.70625 -2.25041 -1.1202 H -4.20712 -0.40503 1.99315 Add virtual bond connecting atoms C6 and H2 Dist= 2.56D+00. Add virtual bond connecting atoms H2 and C1 Dist= 2.58D+00. Add virtual bond connecting atoms O3 and Li4 Dist= 3.74D+00. Add virtual bond connecting atoms O5 and Li4 Dist= 3.66D+00. Add virtual bond connecting atoms O99 and Li4 Dist= 3.86D+00. Add virtual bond connecting atoms O8 and Li4 Dist= 3.88D+00. Add virtual bond connecting atoms O7 and Li4 Dist= 4.06D+00. Add virtual bond connecting atoms H14 and O5 Dist= 4.34D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.363 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2793 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.4759 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.553 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3558 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.9771 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.9378 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.1495 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.0542 calculate D2E/DX2 analytically ! ! R10 R(4,99) 2.0428 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.2758 calculate D2E/DX2 analytically ! ! R12 R(5,14) 2.2979 calculate D2E/DX2 analytically ! ! R13 R(6,53) 1.5346 calculate D2E/DX2 analytically ! ! R14 R(6,73) 1.125 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4255 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.4228 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.4305 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.44 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.1076 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0991 calculate D2E/DX2 analytically ! ! R21 R(9,76) 1.5502 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.1108 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.0981 calculate D2E/DX2 analytically ! ! R24 R(12,77) 1.5294 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.0981 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.1094 calculate D2E/DX2 analytically ! ! R27 R(15,74) 1.5241 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.1007 calculate D2E/DX2 analytically ! ! R29 R(18,20) 1.1045 calculate D2E/DX2 analytically ! ! R30 R(18,75) 1.5402 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.2155 calculate D2E/DX2 analytically ! ! R32 R(22,86) 1.4724 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.1057 calculate D2E/DX2 analytically ! ! R34 R(23,25) 1.1026 calculate D2E/DX2 analytically ! ! R35 R(23,26) 1.5491 calculate D2E/DX2 analytically ! ! R36 R(23,27) 1.5382 calculate D2E/DX2 analytically ! ! R37 R(26,32) 1.5397 calculate D2E/DX2 analytically ! ! R38 R(26,40) 1.5422 calculate D2E/DX2 analytically ! ! R39 R(27,28) 1.1051 calculate D2E/DX2 analytically ! ! R40 R(27,29) 1.5391 calculate D2E/DX2 analytically ! ! R41 R(27,43) 1.5394 calculate D2E/DX2 analytically ! ! R42 R(29,30) 1.1059 calculate D2E/DX2 analytically ! ! R43 R(29,31) 1.106 calculate D2E/DX2 analytically ! ! R44 R(29,35) 1.5391 calculate D2E/DX2 analytically ! ! R45 R(32,33) 1.1026 calculate D2E/DX2 analytically ! ! R46 R(32,34) 1.1043 calculate D2E/DX2 analytically ! ! R47 R(32,35) 1.5396 calculate D2E/DX2 analytically ! ! R48 R(35,36) 1.1048 calculate D2E/DX2 analytically ! ! R49 R(35,37) 1.5396 calculate D2E/DX2 analytically ! ! R50 R(37,38) 1.1061 calculate D2E/DX2 analytically ! ! R51 R(37,39) 1.1061 calculate D2E/DX2 analytically ! ! R52 R(37,46) 1.5393 calculate D2E/DX2 analytically ! ! R53 R(40,41) 1.1004 calculate D2E/DX2 analytically ! ! R54 R(40,42) 1.1025 calculate D2E/DX2 analytically ! ! R55 R(40,46) 1.5372 calculate D2E/DX2 analytically ! ! R56 R(43,44) 1.1062 calculate D2E/DX2 analytically ! ! R57 R(43,45) 1.1061 calculate D2E/DX2 analytically ! ! R58 R(43,46) 1.5391 calculate D2E/DX2 analytically ! ! R59 R(46,47) 1.1051 calculate D2E/DX2 analytically ! ! R60 R(48,49) 1.1029 calculate D2E/DX2 analytically ! ! R61 R(48,50) 1.106 calculate D2E/DX2 analytically ! ! R62 R(48,51) 1.538 calculate D2E/DX2 analytically ! ! R63 R(48,53) 1.5415 calculate D2E/DX2 analytically ! ! R64 R(51,52) 1.1048 calculate D2E/DX2 analytically ! ! R65 R(51,57) 1.5402 calculate D2E/DX2 analytically ! ! R66 R(51,65) 1.5391 calculate D2E/DX2 analytically ! ! R67 R(53,54) 1.539 calculate D2E/DX2 analytically ! ! R68 R(53,68) 1.5515 calculate D2E/DX2 analytically ! ! R69 R(54,55) 1.103 calculate D2E/DX2 analytically ! ! R70 R(54,56) 1.1033 calculate D2E/DX2 analytically ! ! R71 R(54,60) 1.5385 calculate D2E/DX2 analytically ! ! R72 R(57,58) 1.106 calculate D2E/DX2 analytically ! ! R73 R(57,59) 1.1061 calculate D2E/DX2 analytically ! ! R74 R(57,60) 1.5402 calculate D2E/DX2 analytically ! ! R75 R(60,61) 1.1048 calculate D2E/DX2 analytically ! ! R76 R(60,62) 1.539 calculate D2E/DX2 analytically ! ! R77 R(62,63) 1.1058 calculate D2E/DX2 analytically ! ! R78 R(62,64) 1.106 calculate D2E/DX2 analytically ! ! R79 R(62,71) 1.5393 calculate D2E/DX2 analytically ! ! R80 R(65,66) 1.1059 calculate D2E/DX2 analytically ! ! R81 R(65,67) 1.1059 calculate D2E/DX2 analytically ! ! R82 R(65,71) 1.5392 calculate D2E/DX2 analytically ! ! R83 R(68,69) 1.1065 calculate D2E/DX2 analytically ! ! R84 R(68,70) 1.1042 calculate D2E/DX2 analytically ! ! R85 R(68,71) 1.5387 calculate D2E/DX2 analytically ! ! R86 R(71,72) 1.1049 calculate D2E/DX2 analytically ! ! R87 R(74,75) 1.5364 calculate D2E/DX2 analytically ! ! R88 R(74,82) 1.1025 calculate D2E/DX2 analytically ! ! R89 R(74,83) 1.1018 calculate D2E/DX2 analytically ! ! R90 R(75,84) 1.1037 calculate D2E/DX2 analytically ! ! R91 R(75,85) 1.1022 calculate D2E/DX2 analytically ! ! R92 R(76,77) 1.5464 calculate D2E/DX2 analytically ! ! R93 R(76,78) 1.1023 calculate D2E/DX2 analytically ! ! R94 R(76,79) 1.1016 calculate D2E/DX2 analytically ! ! R95 R(77,80) 1.102 calculate D2E/DX2 analytically ! ! R96 R(77,81) 1.1025 calculate D2E/DX2 analytically ! ! R97 R(86,87) 1.5449 calculate D2E/DX2 analytically ! ! R98 R(86,91) 1.544 calculate D2E/DX2 analytically ! ! R99 R(86,95) 1.5446 calculate D2E/DX2 analytically ! ! R100 R(87,88) 1.105 calculate D2E/DX2 analytically ! ! R101 R(87,89) 1.1038 calculate D2E/DX2 analytically ! ! R102 R(87,90) 1.1039 calculate D2E/DX2 analytically ! ! R103 R(91,92) 1.105 calculate D2E/DX2 analytically ! ! R104 R(91,93) 1.1039 calculate D2E/DX2 analytically ! ! R105 R(91,94) 1.1039 calculate D2E/DX2 analytically ! ! R106 R(95,96) 1.1033 calculate D2E/DX2 analytically ! ! R107 R(95,97) 1.1038 calculate D2E/DX2 analytically ! ! R108 R(95,98) 1.105 calculate D2E/DX2 analytically ! ! R109 R(99,100) 1.422 calculate D2E/DX2 analytically ! ! R110 R(99,102) 1.4228 calculate D2E/DX2 analytically ! ! R111 R(100,101) 1.1091 calculate D2E/DX2 analytically ! ! R112 R(100,105) 1.5384 calculate D2E/DX2 analytically ! ! R113 R(100,111) 1.0978 calculate D2E/DX2 analytically ! ! R114 R(102,103) 1.1074 calculate D2E/DX2 analytically ! ! R115 R(102,104) 1.0982 calculate D2E/DX2 analytically ! ! R116 R(102,108) 1.5406 calculate D2E/DX2 analytically ! ! R117 R(105,106) 1.1016 calculate D2E/DX2 analytically ! ! R118 R(105,107) 1.1019 calculate D2E/DX2 analytically ! ! R119 R(105,108) 1.5533 calculate D2E/DX2 analytically ! ! R120 R(108,109) 1.1017 calculate D2E/DX2 analytically ! ! R121 R(108,110) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9425 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 96.169 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 101.2834 calculate D2E/DX2 analytically ! ! A4 A(3,1,21) 117.2454 calculate D2E/DX2 analytically ! ! A5 A(3,1,26) 116.9193 calculate D2E/DX2 analytically ! ! A6 A(21,1,26) 114.8062 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 141.805 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 130.5221 calculate D2E/DX2 analytically ! ! A9 A(3,4,5) 89.6159 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 95.2716 calculate D2E/DX2 analytically ! ! A11 A(3,4,99) 92.799 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 89.4456 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 110.9516 calculate D2E/DX2 analytically ! ! A14 A(5,4,99) 137.6123 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 89.5259 calculate D2E/DX2 analytically ! ! A16 A(7,4,99) 84.6859 calculate D2E/DX2 analytically ! ! A17 A(8,4,99) 110.9352 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 123.0913 calculate D2E/DX2 analytically ! ! A19 A(4,5,14) 92.5352 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 142.4087 calculate D2E/DX2 analytically ! ! A21 A(2,6,5) 106.7363 calculate D2E/DX2 analytically ! ! A22 A(2,6,53) 104.8615 calculate D2E/DX2 analytically ! ! A23 A(2,6,73) 93.1746 calculate D2E/DX2 analytically ! ! A24 A(5,6,53) 120.4404 calculate D2E/DX2 analytically ! ! A25 A(5,6,73) 116.8297 calculate D2E/DX2 analytically ! ! A26 A(53,6,73) 110.2313 calculate D2E/DX2 analytically ! ! A27 A(4,7,9) 122.3033 calculate D2E/DX2 analytically ! ! A28 A(4,7,12) 125.4554 calculate D2E/DX2 analytically ! ! A29 A(9,7,12) 108.0619 calculate D2E/DX2 analytically ! ! A30 A(4,8,15) 118.5355 calculate D2E/DX2 analytically ! ! A31 A(4,8,18) 109.9549 calculate D2E/DX2 analytically ! ! A32 A(15,8,18) 109.8267 calculate D2E/DX2 analytically ! ! A33 A(7,9,10) 109.6394 calculate D2E/DX2 analytically ! ! A34 A(7,9,11) 107.0593 calculate D2E/DX2 analytically ! ! A35 A(7,9,76) 106.3449 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 108.8608 calculate D2E/DX2 analytically ! ! A37 A(10,9,76) 111.0559 calculate D2E/DX2 analytically ! ! A38 A(11,9,76) 113.7295 calculate D2E/DX2 analytically ! ! A39 A(7,12,13) 109.9036 calculate D2E/DX2 analytically ! ! A40 A(7,12,14) 106.8611 calculate D2E/DX2 analytically ! ! A41 A(7,12,77) 104.1154 calculate D2E/DX2 analytically ! ! A42 A(13,12,14) 109.8062 calculate D2E/DX2 analytically ! ! A43 A(13,12,77) 111.0356 calculate D2E/DX2 analytically ! ! A44 A(14,12,77) 114.8263 calculate D2E/DX2 analytically ! ! A45 A(5,14,12) 124.6292 calculate D2E/DX2 analytically ! ! A46 A(8,15,16) 107.4275 calculate D2E/DX2 analytically ! ! A47 A(8,15,17) 109.6573 calculate D2E/DX2 analytically ! ! A48 A(8,15,74) 104.6842 calculate D2E/DX2 analytically ! ! A49 A(16,15,17) 110.0485 calculate D2E/DX2 analytically ! ! A50 A(16,15,74) 113.1165 calculate D2E/DX2 analytically ! ! A51 A(17,15,74) 111.6524 calculate D2E/DX2 analytically ! ! A52 A(8,18,19) 107.0858 calculate D2E/DX2 analytically ! ! A53 A(8,18,20) 109.2276 calculate D2E/DX2 analytically ! ! A54 A(8,18,75) 106.5817 calculate D2E/DX2 analytically ! ! A55 A(19,18,20) 108.7557 calculate D2E/DX2 analytically ! ! A56 A(19,18,75) 112.8367 calculate D2E/DX2 analytically ! ! A57 A(20,18,75) 112.1635 calculate D2E/DX2 analytically ! ! A58 A(24,23,25) 107.4228 calculate D2E/DX2 analytically ! ! A59 A(24,23,26) 109.4763 calculate D2E/DX2 analytically ! ! A60 A(24,23,27) 110.0956 calculate D2E/DX2 analytically ! ! A61 A(25,23,26) 108.7745 calculate D2E/DX2 analytically ! ! A62 A(25,23,27) 110.5332 calculate D2E/DX2 analytically ! ! A63 A(26,23,27) 110.473 calculate D2E/DX2 analytically ! ! A64 A(1,26,23) 107.4809 calculate D2E/DX2 analytically ! ! A65 A(1,26,32) 113.9353 calculate D2E/DX2 analytically ! ! A66 A(1,26,40) 109.4415 calculate D2E/DX2 analytically ! ! A67 A(23,26,32) 108.1941 calculate D2E/DX2 analytically ! ! A68 A(23,26,40) 108.3393 calculate D2E/DX2 analytically ! ! A69 A(32,26,40) 109.293 calculate D2E/DX2 analytically ! ! A70 A(23,27,28) 109.2627 calculate D2E/DX2 analytically ! ! A71 A(23,27,29) 109.3916 calculate D2E/DX2 analytically ! ! A72 A(23,27,43) 109.4199 calculate D2E/DX2 analytically ! ! A73 A(28,27,29) 109.6538 calculate D2E/DX2 analytically ! ! A74 A(28,27,43) 109.658 calculate D2E/DX2 analytically ! ! A75 A(29,27,43) 109.4407 calculate D2E/DX2 analytically ! ! A76 A(27,29,30) 109.9824 calculate D2E/DX2 analytically ! ! A77 A(27,29,31) 110.1527 calculate D2E/DX2 analytically ! ! A78 A(27,29,35) 109.3904 calculate D2E/DX2 analytically ! ! A79 A(30,29,31) 107.1917 calculate D2E/DX2 analytically ! ! A80 A(30,29,35) 109.969 calculate D2E/DX2 analytically ! ! A81 A(31,29,35) 110.1312 calculate D2E/DX2 analytically ! ! A82 A(26,32,33) 109.9158 calculate D2E/DX2 analytically ! ! A83 A(26,32,34) 109.8988 calculate D2E/DX2 analytically ! ! A84 A(26,32,35) 110.4043 calculate D2E/DX2 analytically ! ! A85 A(33,32,34) 106.963 calculate D2E/DX2 analytically ! ! A86 A(33,32,35) 109.5597 calculate D2E/DX2 analytically ! ! A87 A(34,32,35) 110.036 calculate D2E/DX2 analytically ! ! A88 A(29,35,32) 109.4538 calculate D2E/DX2 analytically ! ! A89 A(29,35,36) 109.6227 calculate D2E/DX2 analytically ! ! A90 A(29,35,37) 109.4485 calculate D2E/DX2 analytically ! ! A91 A(32,35,36) 109.1989 calculate D2E/DX2 analytically ! ! A92 A(32,35,37) 109.4833 calculate D2E/DX2 analytically ! ! A93 A(36,35,37) 109.6198 calculate D2E/DX2 analytically ! ! A94 A(35,37,38) 110.0531 calculate D2E/DX2 analytically ! ! A95 A(35,37,39) 109.9523 calculate D2E/DX2 analytically ! ! A96 A(35,37,46) 109.4582 calculate D2E/DX2 analytically ! ! A97 A(38,37,39) 107.1543 calculate D2E/DX2 analytically ! ! A98 A(38,37,46) 110.263 calculate D2E/DX2 analytically ! ! A99 A(39,37,46) 109.9338 calculate D2E/DX2 analytically ! ! A100 A(26,40,41) 108.9502 calculate D2E/DX2 analytically ! ! A101 A(26,40,42) 109.5041 calculate D2E/DX2 analytically ! ! A102 A(26,40,46) 110.4524 calculate D2E/DX2 analytically ! ! A103 A(41,40,42) 106.7702 calculate D2E/DX2 analytically ! ! A104 A(41,40,46) 110.732 calculate D2E/DX2 analytically ! ! A105 A(42,40,46) 110.3483 calculate D2E/DX2 analytically ! ! A106 A(27,43,44) 109.9647 calculate D2E/DX2 analytically ! ! A107 A(27,43,45) 110.0701 calculate D2E/DX2 analytically ! ! A108 A(27,43,46) 109.4622 calculate D2E/DX2 analytically ! ! A109 A(44,43,45) 107.2059 calculate D2E/DX2 analytically ! ! A110 A(44,43,46) 109.8494 calculate D2E/DX2 analytically ! ! A111 A(45,43,46) 110.2627 calculate D2E/DX2 analytically ! ! A112 A(37,46,40) 109.516 calculate D2E/DX2 analytically ! ! A113 A(37,46,43) 109.5268 calculate D2E/DX2 analytically ! ! A114 A(37,46,47) 109.6517 calculate D2E/DX2 analytically ! ! A115 A(40,46,43) 109.2886 calculate D2E/DX2 analytically ! ! A116 A(40,46,47) 109.2801 calculate D2E/DX2 analytically ! ! A117 A(43,46,47) 109.5634 calculate D2E/DX2 analytically ! ! A118 A(49,48,50) 106.5805 calculate D2E/DX2 analytically ! ! A119 A(49,48,51) 110.0803 calculate D2E/DX2 analytically ! ! A120 A(49,48,53) 110.0719 calculate D2E/DX2 analytically ! ! A121 A(50,48,51) 110.049 calculate D2E/DX2 analytically ! ! A122 A(50,48,53) 109.5091 calculate D2E/DX2 analytically ! ! A123 A(51,48,53) 110.4731 calculate D2E/DX2 analytically ! ! A124 A(48,51,52) 109.3645 calculate D2E/DX2 analytically ! ! A125 A(48,51,57) 109.3127 calculate D2E/DX2 analytically ! ! A126 A(48,51,65) 109.3923 calculate D2E/DX2 analytically ! ! A127 A(52,51,57) 109.6279 calculate D2E/DX2 analytically ! ! A128 A(52,51,65) 109.6422 calculate D2E/DX2 analytically ! ! A129 A(57,51,65) 109.487 calculate D2E/DX2 analytically ! ! A130 A(6,53,48) 111.0531 calculate D2E/DX2 analytically ! ! A131 A(6,53,54) 112.76 calculate D2E/DX2 analytically ! ! A132 A(6,53,68) 107.0068 calculate D2E/DX2 analytically ! ! A133 A(48,53,54) 109.5814 calculate D2E/DX2 analytically ! ! A134 A(48,53,68) 108.1128 calculate D2E/DX2 analytically ! ! A135 A(54,53,68) 108.1493 calculate D2E/DX2 analytically ! ! A136 A(53,54,55) 109.7482 calculate D2E/DX2 analytically ! ! A137 A(53,54,56) 109.3152 calculate D2E/DX2 analytically ! ! A138 A(53,54,60) 110.3974 calculate D2E/DX2 analytically ! ! A139 A(55,54,56) 106.9795 calculate D2E/DX2 analytically ! ! A140 A(55,54,60) 109.7 calculate D2E/DX2 analytically ! ! A141 A(56,54,60) 110.6359 calculate D2E/DX2 analytically ! ! A142 A(51,57,58) 110.0742 calculate D2E/DX2 analytically ! ! A143 A(51,57,59) 109.937 calculate D2E/DX2 analytically ! ! A144 A(51,57,60) 109.6155 calculate D2E/DX2 analytically ! ! A145 A(58,57,59) 107.1502 calculate D2E/DX2 analytically ! ! A146 A(58,57,60) 110.1188 calculate D2E/DX2 analytically ! ! A147 A(59,57,60) 109.9141 calculate D2E/DX2 analytically ! ! A148 A(54,60,57) 109.3085 calculate D2E/DX2 analytically ! ! A149 A(54,60,61) 109.3473 calculate D2E/DX2 analytically ! ! A150 A(54,60,62) 109.4756 calculate D2E/DX2 analytically ! ! A151 A(57,60,61) 109.5774 calculate D2E/DX2 analytically ! ! A152 A(57,60,62) 109.5021 calculate D2E/DX2 analytically ! ! A153 A(61,60,62) 109.6159 calculate D2E/DX2 analytically ! ! A154 A(60,62,63) 109.946 calculate D2E/DX2 analytically ! ! A155 A(60,62,64) 110.164 calculate D2E/DX2 analytically ! ! A156 A(60,62,71) 109.4575 calculate D2E/DX2 analytically ! ! A157 A(63,62,64) 107.1922 calculate D2E/DX2 analytically ! ! A158 A(63,62,71) 109.9955 calculate D2E/DX2 analytically ! ! A159 A(64,62,71) 110.0602 calculate D2E/DX2 analytically ! ! A160 A(51,65,66) 109.9469 calculate D2E/DX2 analytically ! ! A161 A(51,65,67) 110.1696 calculate D2E/DX2 analytically ! ! A162 A(51,65,71) 109.457 calculate D2E/DX2 analytically ! ! A163 A(66,65,67) 107.1663 calculate D2E/DX2 analytically ! ! A164 A(66,65,71) 110.019 calculate D2E/DX2 analytically ! ! A165 A(67,65,71) 110.0562 calculate D2E/DX2 analytically ! ! A166 A(53,68,69) 109.4507 calculate D2E/DX2 analytically ! ! A167 A(53,68,70) 109.085 calculate D2E/DX2 analytically ! ! A168 A(53,68,71) 110.4989 calculate D2E/DX2 analytically ! ! A169 A(69,68,70) 107.2246 calculate D2E/DX2 analytically ! ! A170 A(69,68,71) 110.1373 calculate D2E/DX2 analytically ! ! A171 A(70,68,71) 110.3765 calculate D2E/DX2 analytically ! ! A172 A(62,71,65) 109.4113 calculate D2E/DX2 analytically ! ! A173 A(62,71,68) 109.2565 calculate D2E/DX2 analytically ! ! A174 A(62,71,72) 109.6724 calculate D2E/DX2 analytically ! ! A175 A(65,71,68) 109.5427 calculate D2E/DX2 analytically ! ! A176 A(65,71,72) 109.6652 calculate D2E/DX2 analytically ! ! A177 A(68,71,72) 109.2786 calculate D2E/DX2 analytically ! ! A178 A(15,74,75) 101.8104 calculate D2E/DX2 analytically ! ! A179 A(15,74,82) 113.0692 calculate D2E/DX2 analytically ! ! A180 A(15,74,83) 109.0119 calculate D2E/DX2 analytically ! ! A181 A(75,74,82) 113.1218 calculate D2E/DX2 analytically ! ! A182 A(75,74,83) 110.9884 calculate D2E/DX2 analytically ! ! A183 A(82,74,83) 108.6817 calculate D2E/DX2 analytically ! ! A184 A(18,75,74) 103.1677 calculate D2E/DX2 analytically ! ! A185 A(18,75,84) 110.6003 calculate D2E/DX2 analytically ! ! A186 A(18,75,85) 112.0274 calculate D2E/DX2 analytically ! ! A187 A(74,75,84) 110.3957 calculate D2E/DX2 analytically ! ! A188 A(74,75,85) 112.8338 calculate D2E/DX2 analytically ! ! A189 A(84,75,85) 107.8136 calculate D2E/DX2 analytically ! ! A190 A(9,76,77) 103.9045 calculate D2E/DX2 analytically ! ! A191 A(9,76,78) 110.6597 calculate D2E/DX2 analytically ! ! A192 A(9,76,79) 111.8738 calculate D2E/DX2 analytically ! ! A193 A(77,76,78) 111.2804 calculate D2E/DX2 analytically ! ! A194 A(77,76,79) 111.7488 calculate D2E/DX2 analytically ! ! A195 A(78,76,79) 107.4272 calculate D2E/DX2 analytically ! ! A196 A(12,77,76) 102.7385 calculate D2E/DX2 analytically ! ! A197 A(12,77,80) 112.7662 calculate D2E/DX2 analytically ! ! A198 A(12,77,81) 109.5074 calculate D2E/DX2 analytically ! ! A199 A(76,77,80) 112.9884 calculate D2E/DX2 analytically ! ! A200 A(76,77,81) 110.6793 calculate D2E/DX2 analytically ! ! A201 A(80,77,81) 108.094 calculate D2E/DX2 analytically ! ! A202 A(22,86,87) 108.8695 calculate D2E/DX2 analytically ! ! A203 A(22,86,91) 109.6496 calculate D2E/DX2 analytically ! ! A204 A(22,86,95) 109.1269 calculate D2E/DX2 analytically ! ! A205 A(87,86,91) 109.7588 calculate D2E/DX2 analytically ! ! A206 A(87,86,95) 109.6785 calculate D2E/DX2 analytically ! ! A207 A(91,86,95) 109.7391 calculate D2E/DX2 analytically ! ! A208 A(86,87,88) 110.1567 calculate D2E/DX2 analytically ! ! A209 A(86,87,89) 110.7808 calculate D2E/DX2 analytically ! ! A210 A(86,87,90) 110.807 calculate D2E/DX2 analytically ! ! A211 A(88,87,89) 108.5024 calculate D2E/DX2 analytically ! ! A212 A(88,87,90) 108.416 calculate D2E/DX2 analytically ! ! A213 A(89,87,90) 108.0978 calculate D2E/DX2 analytically ! ! A214 A(86,91,92) 110.0872 calculate D2E/DX2 analytically ! ! A215 A(86,91,93) 110.861 calculate D2E/DX2 analytically ! ! A216 A(86,91,94) 110.8582 calculate D2E/DX2 analytically ! ! A217 A(92,91,93) 108.3603 calculate D2E/DX2 analytically ! ! A218 A(92,91,94) 108.3691 calculate D2E/DX2 analytically ! ! A219 A(93,91,94) 108.2211 calculate D2E/DX2 analytically ! ! A220 A(86,95,96) 110.9061 calculate D2E/DX2 analytically ! ! A221 A(86,95,97) 110.8093 calculate D2E/DX2 analytically ! ! A222 A(86,95,98) 110.0882 calculate D2E/DX2 analytically ! ! A223 A(96,95,97) 108.0252 calculate D2E/DX2 analytically ! ! A224 A(96,95,98) 108.4763 calculate D2E/DX2 analytically ! ! A225 A(97,95,98) 108.4537 calculate D2E/DX2 analytically ! ! A226 A(4,99,100) 130.0789 calculate D2E/DX2 analytically ! ! A227 A(4,99,102) 123.6433 calculate D2E/DX2 analytically ! ! A228 A(100,99,102) 106.1209 calculate D2E/DX2 analytically ! ! A229 A(99,100,101) 109.2174 calculate D2E/DX2 analytically ! ! A230 A(99,100,105) 104.8933 calculate D2E/DX2 analytically ! ! A231 A(99,100,111) 107.5183 calculate D2E/DX2 analytically ! ! A232 A(101,100,105) 110.9947 calculate D2E/DX2 analytically ! ! A233 A(101,100,111) 109.1776 calculate D2E/DX2 analytically ! ! A234 A(105,100,111) 114.7971 calculate D2E/DX2 analytically ! ! A235 A(99,102,103) 109.344 calculate D2E/DX2 analytically ! ! A236 A(99,102,104) 107.9751 calculate D2E/DX2 analytically ! ! A237 A(99,102,108) 104.9441 calculate D2E/DX2 analytically ! ! A238 A(103,102,104) 108.4097 calculate D2E/DX2 analytically ! ! A239 A(103,102,108) 111.2798 calculate D2E/DX2 analytically ! ! A240 A(104,102,108) 114.7081 calculate D2E/DX2 analytically ! ! A241 A(100,105,106) 111.6729 calculate D2E/DX2 analytically ! ! A242 A(100,105,107) 110.432 calculate D2E/DX2 analytically ! ! A243 A(100,105,108) 103.4155 calculate D2E/DX2 analytically ! ! A244 A(106,105,107) 107.7925 calculate D2E/DX2 analytically ! ! A245 A(106,105,108) 112.8329 calculate D2E/DX2 analytically ! ! A246 A(107,105,108) 110.6989 calculate D2E/DX2 analytically ! ! A247 A(102,108,105) 103.6408 calculate D2E/DX2 analytically ! ! A248 A(102,108,109) 111.4171 calculate D2E/DX2 analytically ! ! A249 A(102,108,110) 110.6706 calculate D2E/DX2 analytically ! ! A250 A(105,108,109) 112.6911 calculate D2E/DX2 analytically ! ! A251 A(105,108,110) 110.7444 calculate D2E/DX2 analytically ! ! A252 A(109,108,110) 107.6984 calculate D2E/DX2 analytically ! ! A253 L(3,4,7,5,-1) 179.0615 calculate D2E/DX2 analytically ! ! A254 L(1,21,22,15,-1) 177.8412 calculate D2E/DX2 analytically ! ! A255 L(21,22,86,48,-1) 178.2668 calculate D2E/DX2 analytically ! ! A256 L(3,4,7,5,-2) 184.7784 calculate D2E/DX2 analytically ! ! A257 L(1,21,22,15,-2) 176.0212 calculate D2E/DX2 analytically ! ! A258 L(21,22,86,48,-2) 180.4471 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -21.1719 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,6) 99.4763 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,6) -143.6596 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,4) -19.5693 calculate D2E/DX2 analytically ! ! D5 D(21,1,3,4) -125.4003 calculate D2E/DX2 analytically ! ! D6 D(26,1,3,4) 92.3476 calculate D2E/DX2 analytically ! ! D7 D(2,1,86,87) 41.9034 calculate D2E/DX2 analytically ! ! D8 D(2,1,86,91) 162.882 calculate D2E/DX2 analytically ! ! D9 D(2,1,86,95) -76.3252 calculate D2E/DX2 analytically ! ! D10 D(3,1,86,87) 151.5899 calculate D2E/DX2 analytically ! ! D11 D(3,1,86,91) -87.4316 calculate D2E/DX2 analytically ! ! D12 D(3,1,86,95) 33.3613 calculate D2E/DX2 analytically ! ! D13 D(26,1,86,87) -62.6304 calculate D2E/DX2 analytically ! ! D14 D(26,1,86,91) 58.3481 calculate D2E/DX2 analytically ! ! D15 D(26,1,86,95) 179.141 calculate D2E/DX2 analytically ! ! D16 D(2,1,26,23) -177.5087 calculate D2E/DX2 analytically ! ! D17 D(2,1,26,32) -57.6444 calculate D2E/DX2 analytically ! ! D18 D(2,1,26,40) 65.0405 calculate D2E/DX2 analytically ! ! D19 D(3,1,26,23) 67.945 calculate D2E/DX2 analytically ! ! D20 D(3,1,26,32) -172.1907 calculate D2E/DX2 analytically ! ! D21 D(3,1,26,40) -49.5058 calculate D2E/DX2 analytically ! ! D22 D(21,1,26,23) -75.2143 calculate D2E/DX2 analytically ! ! D23 D(21,1,26,32) 44.6499 calculate D2E/DX2 analytically ! ! D24 D(21,1,26,40) 167.3348 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,5) 57.3341 calculate D2E/DX2 analytically ! ! D26 D(1,2,6,53) -173.8252 calculate D2E/DX2 analytically ! ! D27 D(1,2,6,73) -61.9216 calculate D2E/DX2 analytically ! ! D28 D(1,3,4,5) 16.463 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,8) 127.4703 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,99) -121.1979 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 22.6474 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -170.0439 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,6) -162.1309 calculate D2E/DX2 analytically ! ! D34 D(7,4,5,14) 5.1777 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,6) -72.8509 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,14) 94.4577 calculate D2E/DX2 analytically ! ! D37 D(99,4,5,6) 116.3796 calculate D2E/DX2 analytically ! ! D38 D(99,4,5,14) -76.3117 calculate D2E/DX2 analytically ! ! D39 D(5,4,7,9) 150.5675 calculate D2E/DX2 analytically ! ! D40 D(5,4,7,12) -3.6644 calculate D2E/DX2 analytically ! ! D41 D(8,4,7,9) 39.6092 calculate D2E/DX2 analytically ! ! D42 D(8,4,7,12) -114.6227 calculate D2E/DX2 analytically ! ! D43 D(99,4,7,9) -71.4686 calculate D2E/DX2 analytically ! ! D44 D(99,4,7,12) 134.2995 calculate D2E/DX2 analytically ! ! D45 D(3,4,8,15) 17.0158 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,18) -110.4411 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,15) 108.6271 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,18) -18.8298 calculate D2E/DX2 analytically ! ! D49 D(7,4,8,15) -162.1481 calculate D2E/DX2 analytically ! ! D50 D(7,4,8,18) 70.395 calculate D2E/DX2 analytically ! ! D51 D(99,4,8,15) -78.0215 calculate D2E/DX2 analytically ! ! D52 D(99,4,8,18) 154.5216 calculate D2E/DX2 analytically ! ! D53 D(3,4,99,100) 136.6236 calculate D2E/DX2 analytically ! ! D54 D(3,4,99,102) -38.167 calculate D2E/DX2 analytically ! ! D55 D(5,4,99,100) 44.1242 calculate D2E/DX2 analytically ! ! D56 D(5,4,99,102) -130.6664 calculate D2E/DX2 analytically ! ! D57 D(7,4,99,100) -39.1958 calculate D2E/DX2 analytically ! ! D58 D(7,4,99,102) 146.0136 calculate D2E/DX2 analytically ! ! D59 D(8,4,99,100) -126.6463 calculate D2E/DX2 analytically ! ! D60 D(8,4,99,102) 58.5631 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,2) -47.5642 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,53) -166.7312 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,73) 54.9627 calculate D2E/DX2 analytically ! ! D64 D(14,5,6,2) 153.5233 calculate D2E/DX2 analytically ! ! D65 D(14,5,6,53) 34.3564 calculate D2E/DX2 analytically ! ! D66 D(14,5,6,73) -103.9498 calculate D2E/DX2 analytically ! ! D67 D(4,5,14,12) -12.3767 calculate D2E/DX2 analytically ! ! D68 D(6,5,14,12) 150.0617 calculate D2E/DX2 analytically ! ! D69 D(2,6,53,48) 52.6035 calculate D2E/DX2 analytically ! ! D70 D(2,6,53,54) -70.8278 calculate D2E/DX2 analytically ! ! D71 D(2,6,53,68) 170.3845 calculate D2E/DX2 analytically ! ! D72 D(5,6,53,48) 172.703 calculate D2E/DX2 analytically ! ! D73 D(5,6,53,54) 49.2718 calculate D2E/DX2 analytically ! ! D74 D(5,6,53,68) -69.5159 calculate D2E/DX2 analytically ! ! D75 D(73,6,53,48) -46.5373 calculate D2E/DX2 analytically ! ! D76 D(73,6,53,54) -169.9686 calculate D2E/DX2 analytically ! ! D77 D(73,6,53,68) 71.2437 calculate D2E/DX2 analytically ! ! D78 D(4,7,9,10) 109.1421 calculate D2E/DX2 analytically ! ! D79 D(4,7,9,11) -8.7975 calculate D2E/DX2 analytically ! ! D80 D(4,7,9,76) -130.7127 calculate D2E/DX2 analytically ! ! D81 D(12,7,9,10) -92.726 calculate D2E/DX2 analytically ! ! D82 D(12,7,9,11) 149.3344 calculate D2E/DX2 analytically ! ! D83 D(12,7,9,76) 27.4192 calculate D2E/DX2 analytically ! ! D84 D(4,7,12,13) -123.3437 calculate D2E/DX2 analytically ! ! D85 D(4,7,12,14) -4.2467 calculate D2E/DX2 analytically ! ! D86 D(4,7,12,77) 117.6644 calculate D2E/DX2 analytically ! ! D87 D(9,7,12,13) 79.3927 calculate D2E/DX2 analytically ! ! D88 D(9,7,12,14) -161.5103 calculate D2E/DX2 analytically ! ! D89 D(9,7,12,77) -39.5991 calculate D2E/DX2 analytically ! ! D90 D(4,8,15,16) 21.4478 calculate D2E/DX2 analytically ! ! D91 D(4,8,15,17) 141.0303 calculate D2E/DX2 analytically ! ! D92 D(4,8,15,74) -99.0593 calculate D2E/DX2 analytically ! ! D93 D(18,8,15,16) 148.9652 calculate D2E/DX2 analytically ! ! D94 D(18,8,15,17) -91.4524 calculate D2E/DX2 analytically ! ! D95 D(18,8,15,74) 28.458 calculate D2E/DX2 analytically ! ! D96 D(4,8,18,19) 3.7363 calculate D2E/DX2 analytically ! ! D97 D(4,8,18,20) -113.874 calculate D2E/DX2 analytically ! ! D98 D(4,8,18,75) 124.745 calculate D2E/DX2 analytically ! ! D99 D(15,8,18,19) -128.4194 calculate D2E/DX2 analytically ! ! D100 D(15,8,18,20) 113.9703 calculate D2E/DX2 analytically ! ! D101 D(15,8,18,75) -7.4108 calculate D2E/DX2 analytically ! ! D102 D(7,9,76,77) -4.2087 calculate D2E/DX2 analytically ! ! D103 D(7,9,76,78) -123.742 calculate D2E/DX2 analytically ! ! D104 D(7,9,76,79) 116.5033 calculate D2E/DX2 analytically ! ! D105 D(10,9,76,77) 115.0149 calculate D2E/DX2 analytically ! ! D106 D(10,9,76,78) -4.5184 calculate D2E/DX2 analytically ! ! D107 D(10,9,76,79) -124.2731 calculate D2E/DX2 analytically ! ! D108 D(11,9,76,77) -121.781 calculate D2E/DX2 analytically ! ! D109 D(11,9,76,78) 118.6857 calculate D2E/DX2 analytically ! ! D110 D(11,9,76,79) -1.069 calculate D2E/DX2 analytically ! ! D111 D(7,12,14,5) 10.208 calculate D2E/DX2 analytically ! ! D112 D(13,12,14,5) 129.3681 calculate D2E/DX2 analytically ! ! D113 D(77,12,14,5) -104.6891 calculate D2E/DX2 analytically ! ! D114 D(7,12,77,76) 34.824 calculate D2E/DX2 analytically ! ! D115 D(7,12,77,80) 156.7689 calculate D2E/DX2 analytically ! ! D116 D(7,12,77,81) -82.8333 calculate D2E/DX2 analytically ! ! D117 D(13,12,77,76) -83.3929 calculate D2E/DX2 analytically ! ! D118 D(13,12,77,80) 38.552 calculate D2E/DX2 analytically ! ! D119 D(13,12,77,81) 158.9498 calculate D2E/DX2 analytically ! ! D120 D(14,12,77,76) 151.3031 calculate D2E/DX2 analytically ! ! D121 D(14,12,77,80) -86.752 calculate D2E/DX2 analytically ! ! D122 D(14,12,77,81) 33.6458 calculate D2E/DX2 analytically ! ! D123 D(8,15,74,75) -37.3179 calculate D2E/DX2 analytically ! ! D124 D(8,15,74,82) -158.9932 calculate D2E/DX2 analytically ! ! D125 D(8,15,74,83) 80.0102 calculate D2E/DX2 analytically ! ! D126 D(16,15,74,75) -153.9657 calculate D2E/DX2 analytically ! ! D127 D(16,15,74,82) 84.359 calculate D2E/DX2 analytically ! ! D128 D(16,15,74,83) -36.6376 calculate D2E/DX2 analytically ! ! D129 D(17,15,74,75) 81.2489 calculate D2E/DX2 analytically ! ! D130 D(17,15,74,82) -40.4265 calculate D2E/DX2 analytically ! ! D131 D(17,15,74,83) -161.423 calculate D2E/DX2 analytically ! ! D132 D(8,18,75,74) -16.2849 calculate D2E/DX2 analytically ! ! D133 D(8,18,75,84) 101.7688 calculate D2E/DX2 analytically ! ! D134 D(8,18,75,85) -137.9245 calculate D2E/DX2 analytically ! ! D135 D(19,18,75,74) 100.9743 calculate D2E/DX2 analytically ! ! D136 D(19,18,75,84) -140.972 calculate D2E/DX2 analytically ! ! D137 D(19,18,75,85) -20.6652 calculate D2E/DX2 analytically ! ! D138 D(20,18,75,74) -135.7781 calculate D2E/DX2 analytically ! ! D139 D(20,18,75,84) -17.7244 calculate D2E/DX2 analytically ! ! D140 D(20,18,75,85) 102.5823 calculate D2E/DX2 analytically ! ! D141 D(24,23,26,1) 61.4393 calculate D2E/DX2 analytically ! ! D142 D(24,23,26,32) -62.0131 calculate D2E/DX2 analytically ! ! D143 D(24,23,26,40) 179.6052 calculate D2E/DX2 analytically ! ! D144 D(25,23,26,1) -55.668 calculate D2E/DX2 analytically ! ! D145 D(25,23,26,32) -179.1204 calculate D2E/DX2 analytically ! ! D146 D(25,23,26,40) 62.4979 calculate D2E/DX2 analytically ! ! D147 D(27,23,26,1) -177.1581 calculate D2E/DX2 analytically ! ! D148 D(27,23,26,32) 59.3896 calculate D2E/DX2 analytically ! ! D149 D(27,23,26,40) -58.9922 calculate D2E/DX2 analytically ! ! D150 D(24,23,27,28) -59.0993 calculate D2E/DX2 analytically ! ! D151 D(24,23,27,29) 60.9481 calculate D2E/DX2 analytically ! ! D152 D(24,23,27,43) -179.1692 calculate D2E/DX2 analytically ! ! D153 D(25,23,27,28) 59.4224 calculate D2E/DX2 analytically ! ! D154 D(25,23,27,29) 179.4698 calculate D2E/DX2 analytically ! ! D155 D(25,23,27,43) -60.6475 calculate D2E/DX2 analytically ! ! D156 D(26,23,27,28) 179.8656 calculate D2E/DX2 analytically ! ! D157 D(26,23,27,29) -60.0869 calculate D2E/DX2 analytically ! ! D158 D(26,23,27,43) 59.7958 calculate D2E/DX2 analytically ! ! D159 D(1,26,32,33) 60.1191 calculate D2E/DX2 analytically ! ! D160 D(1,26,32,34) -57.343 calculate D2E/DX2 analytically ! ! D161 D(1,26,32,35) -178.9039 calculate D2E/DX2 analytically ! ! D162 D(23,26,32,33) 179.5804 calculate D2E/DX2 analytically ! ! D163 D(23,26,32,34) 62.1183 calculate D2E/DX2 analytically ! ! D164 D(23,26,32,35) -59.4426 calculate D2E/DX2 analytically ! ! D165 D(40,26,32,33) -62.647 calculate D2E/DX2 analytically ! ! D166 D(40,26,32,34) 179.8909 calculate D2E/DX2 analytically ! ! D167 D(40,26,32,35) 58.33 calculate D2E/DX2 analytically ! ! D168 D(1,26,40,41) 54.412 calculate D2E/DX2 analytically ! ! D169 D(1,26,40,42) -62.0278 calculate D2E/DX2 analytically ! ! D170 D(1,26,40,46) 176.2496 calculate D2E/DX2 analytically ! ! D171 D(23,26,40,41) -62.4986 calculate D2E/DX2 analytically ! ! D172 D(23,26,40,42) -178.9383 calculate D2E/DX2 analytically ! ! D173 D(23,26,40,46) 59.3391 calculate D2E/DX2 analytically ! ! D174 D(32,26,40,41) 179.82 calculate D2E/DX2 analytically ! ! D175 D(32,26,40,42) 63.3803 calculate D2E/DX2 analytically ! ! D176 D(32,26,40,46) -58.3423 calculate D2E/DX2 analytically ! ! D177 D(23,27,29,30) -61.2044 calculate D2E/DX2 analytically ! ! D178 D(23,27,29,31) -179.1388 calculate D2E/DX2 analytically ! ! D179 D(23,27,29,35) 59.6744 calculate D2E/DX2 analytically ! ! D180 D(28,27,29,30) 58.6031 calculate D2E/DX2 analytically ! ! D181 D(28,27,29,31) -59.3313 calculate D2E/DX2 analytically ! ! D182 D(28,27,29,35) 179.4818 calculate D2E/DX2 analytically ! ! D183 D(43,27,29,30) 178.9256 calculate D2E/DX2 analytically ! ! D184 D(43,27,29,31) 60.9912 calculate D2E/DX2 analytically ! ! D185 D(43,27,29,35) -60.1956 calculate D2E/DX2 analytically ! ! D186 D(23,27,43,44) 60.9666 calculate D2E/DX2 analytically ! ! D187 D(23,27,43,45) 178.8577 calculate D2E/DX2 analytically ! ! D188 D(23,27,43,46) -59.7987 calculate D2E/DX2 analytically ! ! D189 D(28,27,43,44) -58.8608 calculate D2E/DX2 analytically ! ! D190 D(28,27,43,45) 59.0303 calculate D2E/DX2 analytically ! ! D191 D(28,27,43,46) -179.6262 calculate D2E/DX2 analytically ! ! D192 D(29,27,43,44) -179.1808 calculate D2E/DX2 analytically ! ! D193 D(29,27,43,45) -61.2897 calculate D2E/DX2 analytically ! ! D194 D(29,27,43,46) 60.0539 calculate D2E/DX2 analytically ! ! D195 D(27,29,35,32) -59.806 calculate D2E/DX2 analytically ! ! D196 D(27,29,35,36) -179.5545 calculate D2E/DX2 analytically ! ! D197 D(27,29,35,37) 60.1841 calculate D2E/DX2 analytically ! ! D198 D(30,29,35,32) 61.0808 calculate D2E/DX2 analytically ! ! D199 D(30,29,35,36) -58.6676 calculate D2E/DX2 analytically ! ! D200 D(30,29,35,37) -178.929 calculate D2E/DX2 analytically ! ! D201 D(31,29,35,32) 178.9941 calculate D2E/DX2 analytically ! ! D202 D(31,29,35,36) 59.2456 calculate D2E/DX2 analytically ! ! D203 D(31,29,35,37) -61.0158 calculate D2E/DX2 analytically ! ! D204 D(26,32,35,29) 60.4466 calculate D2E/DX2 analytically ! ! D205 D(26,32,35,36) -179.545 calculate D2E/DX2 analytically ! ! D206 D(26,32,35,37) -59.5223 calculate D2E/DX2 analytically ! ! D207 D(33,32,35,29) -178.3644 calculate D2E/DX2 analytically ! ! D208 D(33,32,35,36) -58.356 calculate D2E/DX2 analytically ! ! D209 D(33,32,35,37) 61.6667 calculate D2E/DX2 analytically ! ! D210 D(34,32,35,29) -61.033 calculate D2E/DX2 analytically ! ! D211 D(34,32,35,36) 58.9754 calculate D2E/DX2 analytically ! ! D212 D(34,32,35,37) 178.9981 calculate D2E/DX2 analytically ! ! D213 D(29,35,37,38) 61.308 calculate D2E/DX2 analytically ! ! D214 D(29,35,37,39) 179.118 calculate D2E/DX2 analytically ! ! D215 D(29,35,37,46) -60.0226 calculate D2E/DX2 analytically ! ! D216 D(32,35,37,38) -178.7199 calculate D2E/DX2 analytically ! ! D217 D(32,35,37,39) -60.9098 calculate D2E/DX2 analytically ! ! D218 D(32,35,37,46) 59.9495 calculate D2E/DX2 analytically ! ! D219 D(36,35,37,38) -58.9552 calculate D2E/DX2 analytically ! ! D220 D(36,35,37,39) 58.8549 calculate D2E/DX2 analytically ! ! D221 D(36,35,37,46) 179.7142 calculate D2E/DX2 analytically ! ! D222 D(35,37,46,40) -59.9528 calculate D2E/DX2 analytically ! ! D223 D(35,37,46,43) 59.8849 calculate D2E/DX2 analytically ! ! D224 D(35,37,46,47) -179.8567 calculate D2E/DX2 analytically ! ! D225 D(38,37,46,40) 178.8434 calculate D2E/DX2 analytically ! ! D226 D(38,37,46,43) -61.3188 calculate D2E/DX2 analytically ! ! D227 D(38,37,46,47) 58.9396 calculate D2E/DX2 analytically ! ! D228 D(39,37,46,40) 60.9177 calculate D2E/DX2 analytically ! ! D229 D(39,37,46,43) -179.2446 calculate D2E/DX2 analytically ! ! D230 D(39,37,46,47) -58.9861 calculate D2E/DX2 analytically ! ! D231 D(26,40,46,37) 59.4642 calculate D2E/DX2 analytically ! ! D232 D(26,40,46,43) -60.5195 calculate D2E/DX2 analytically ! ! D233 D(26,40,46,47) 179.5954 calculate D2E/DX2 analytically ! ! D234 D(41,40,46,37) -179.7553 calculate D2E/DX2 analytically ! ! D235 D(41,40,46,43) 60.261 calculate D2E/DX2 analytically ! ! D236 D(41,40,46,47) -59.6241 calculate D2E/DX2 analytically ! ! D237 D(42,40,46,37) -61.7585 calculate D2E/DX2 analytically ! ! D238 D(42,40,46,43) 178.2579 calculate D2E/DX2 analytically ! ! D239 D(42,40,46,47) 58.3727 calculate D2E/DX2 analytically ! ! D240 D(27,43,46,37) -59.9035 calculate D2E/DX2 analytically ! ! D241 D(27,43,46,40) 60.0734 calculate D2E/DX2 analytically ! ! D242 D(27,43,46,47) 179.7842 calculate D2E/DX2 analytically ! ! D243 D(44,43,46,37) 179.261 calculate D2E/DX2 analytically ! ! D244 D(44,43,46,40) -60.762 calculate D2E/DX2 analytically ! ! D245 D(44,43,46,47) 58.9488 calculate D2E/DX2 analytically ! ! D246 D(45,43,46,37) 61.3237 calculate D2E/DX2 analytically ! ! D247 D(45,43,46,40) -178.6994 calculate D2E/DX2 analytically ! ! D248 D(45,43,46,47) -58.9886 calculate D2E/DX2 analytically ! ! D249 D(49,48,51,52) 57.4706 calculate D2E/DX2 analytically ! ! D250 D(49,48,51,57) -62.5592 calculate D2E/DX2 analytically ! ! D251 D(49,48,51,65) 177.5664 calculate D2E/DX2 analytically ! ! D252 D(50,48,51,52) -59.7127 calculate D2E/DX2 analytically ! ! D253 D(50,48,51,57) -179.7425 calculate D2E/DX2 analytically ! ! D254 D(50,48,51,65) 60.3831 calculate D2E/DX2 analytically ! ! D255 D(53,48,51,52) 179.2418 calculate D2E/DX2 analytically ! ! D256 D(53,48,51,57) 59.2121 calculate D2E/DX2 analytically ! ! D257 D(53,48,51,65) -60.6624 calculate D2E/DX2 analytically ! ! D258 D(49,48,53,6) -61.5687 calculate D2E/DX2 analytically ! ! D259 D(49,48,53,54) 63.6652 calculate D2E/DX2 analytically ! ! D260 D(49,48,53,68) -178.6758 calculate D2E/DX2 analytically ! ! D261 D(50,48,53,6) 55.2891 calculate D2E/DX2 analytically ! ! D262 D(50,48,53,54) -179.477 calculate D2E/DX2 analytically ! ! D263 D(50,48,53,68) -61.818 calculate D2E/DX2 analytically ! ! D264 D(51,48,53,6) 176.6551 calculate D2E/DX2 analytically ! ! D265 D(51,48,53,54) -58.1109 calculate D2E/DX2 analytically ! ! D266 D(51,48,53,68) 59.548 calculate D2E/DX2 analytically ! ! D267 D(48,51,57,58) 178.6006 calculate D2E/DX2 analytically ! ! D268 D(48,51,57,59) 60.792 calculate D2E/DX2 analytically ! ! D269 D(48,51,57,60) -60.1333 calculate D2E/DX2 analytically ! ! D270 D(52,51,57,58) 58.7326 calculate D2E/DX2 analytically ! ! D271 D(52,51,57,59) -59.076 calculate D2E/DX2 analytically ! ! D272 D(52,51,57,60) 179.9988 calculate D2E/DX2 analytically ! ! D273 D(65,51,57,58) -61.5832 calculate D2E/DX2 analytically ! ! D274 D(65,51,57,59) -179.3918 calculate D2E/DX2 analytically ! ! D275 D(65,51,57,60) 59.6829 calculate D2E/DX2 analytically ! ! D276 D(48,51,65,66) -61.1454 calculate D2E/DX2 analytically ! ! D277 D(48,51,65,67) -179.0374 calculate D2E/DX2 analytically ! ! D278 D(48,51,65,71) 59.8152 calculate D2E/DX2 analytically ! ! D279 D(52,51,65,66) 58.7801 calculate D2E/DX2 analytically ! ! D280 D(52,51,65,67) -59.1119 calculate D2E/DX2 analytically ! ! D281 D(52,51,65,71) 179.7407 calculate D2E/DX2 analytically ! ! D282 D(57,51,65,66) 179.0872 calculate D2E/DX2 analytically ! ! D283 D(57,51,65,67) 61.1952 calculate D2E/DX2 analytically ! ! D284 D(57,51,65,71) -59.9522 calculate D2E/DX2 analytically ! ! D285 D(6,53,54,55) 61.3872 calculate D2E/DX2 analytically ! ! D286 D(6,53,54,56) -55.6527 calculate D2E/DX2 analytically ! ! D287 D(6,53,54,60) -177.5744 calculate D2E/DX2 analytically ! ! D288 D(48,53,54,55) -62.8569 calculate D2E/DX2 analytically ! ! D289 D(48,53,54,56) -179.8968 calculate D2E/DX2 analytically ! ! D290 D(48,53,54,60) 58.1815 calculate D2E/DX2 analytically ! ! D291 D(68,53,54,55) 179.507 calculate D2E/DX2 analytically ! ! D292 D(68,53,54,56) 62.4671 calculate D2E/DX2 analytically ! ! D293 D(68,53,54,60) -59.4546 calculate D2E/DX2 analytically ! ! D294 D(6,53,68,69) -57.3734 calculate D2E/DX2 analytically ! ! D295 D(6,53,68,70) 59.6588 calculate D2E/DX2 analytically ! ! D296 D(6,53,68,71) -178.8278 calculate D2E/DX2 analytically ! ! D297 D(48,53,68,69) 62.3157 calculate D2E/DX2 analytically ! ! D298 D(48,53,68,70) 179.3479 calculate D2E/DX2 analytically ! ! D299 D(48,53,68,71) -59.1387 calculate D2E/DX2 analytically ! ! D300 D(54,53,68,69) -179.1095 calculate D2E/DX2 analytically ! ! D301 D(54,53,68,70) -62.0773 calculate D2E/DX2 analytically ! ! D302 D(54,53,68,71) 59.4361 calculate D2E/DX2 analytically ! ! D303 D(53,54,60,57) -59.4422 calculate D2E/DX2 analytically ! ! D304 D(53,54,60,61) -179.3972 calculate D2E/DX2 analytically ! ! D305 D(53,54,60,62) 60.4989 calculate D2E/DX2 analytically ! ! D306 D(55,54,60,57) 61.625 calculate D2E/DX2 analytically ! ! D307 D(55,54,60,61) -58.3301 calculate D2E/DX2 analytically ! ! D308 D(55,54,60,62) -178.434 calculate D2E/DX2 analytically ! ! D309 D(56,54,60,57) 179.4186 calculate D2E/DX2 analytically ! ! D310 D(56,54,60,61) 59.4636 calculate D2E/DX2 analytically ! ! D311 D(56,54,60,62) -60.6403 calculate D2E/DX2 analytically ! ! D312 D(51,57,60,54) 60.2466 calculate D2E/DX2 analytically ! ! D313 D(51,57,60,61) -179.9399 calculate D2E/DX2 analytically ! ! D314 D(51,57,60,62) -59.6782 calculate D2E/DX2 analytically ! ! D315 D(58,57,60,54) -178.5141 calculate D2E/DX2 analytically ! ! D316 D(58,57,60,61) -58.7006 calculate D2E/DX2 analytically ! ! D317 D(58,57,60,62) 61.5611 calculate D2E/DX2 analytically ! ! D318 D(59,57,60,54) -60.6926 calculate D2E/DX2 analytically ! ! D319 D(59,57,60,61) 59.121 calculate D2E/DX2 analytically ! ! D320 D(59,57,60,62) 179.3827 calculate D2E/DX2 analytically ! ! D321 D(54,60,62,63) 61.0401 calculate D2E/DX2 analytically ! ! D322 D(54,60,62,64) 178.9598 calculate D2E/DX2 analytically ! ! D323 D(54,60,62,71) -59.8911 calculate D2E/DX2 analytically ! ! D324 D(57,60,62,63) -179.1375 calculate D2E/DX2 analytically ! ! D325 D(57,60,62,64) -61.2179 calculate D2E/DX2 analytically ! ! D326 D(57,60,62,71) 59.9312 calculate D2E/DX2 analytically ! ! D327 D(61,60,62,63) -58.8993 calculate D2E/DX2 analytically ! ! D328 D(61,60,62,64) 59.0203 calculate D2E/DX2 analytically ! ! D329 D(61,60,62,71) -179.8306 calculate D2E/DX2 analytically ! ! D330 D(60,62,71,65) -60.242 calculate D2E/DX2 analytically ! ! D331 D(60,62,71,68) 59.6779 calculate D2E/DX2 analytically ! ! D332 D(60,62,71,72) 179.4333 calculate D2E/DX2 analytically ! ! D333 D(63,62,71,65) 178.8568 calculate D2E/DX2 analytically ! ! D334 D(63,62,71,68) -61.2233 calculate D2E/DX2 analytically ! ! D335 D(63,62,71,72) 58.5321 calculate D2E/DX2 analytically ! ! D336 D(64,62,71,65) 60.9699 calculate D2E/DX2 analytically ! ! D337 D(64,62,71,68) -179.1102 calculate D2E/DX2 analytically ! ! D338 D(64,62,71,72) -59.3548 calculate D2E/DX2 analytically ! ! D339 D(51,65,71,62) 60.2557 calculate D2E/DX2 analytically ! ! D340 D(51,65,71,68) -59.4884 calculate D2E/DX2 analytically ! ! D341 D(51,65,71,72) -179.4152 calculate D2E/DX2 analytically ! ! D342 D(66,65,71,62) -178.8274 calculate D2E/DX2 analytically ! ! D343 D(66,65,71,68) 61.4284 calculate D2E/DX2 analytically ! ! D344 D(66,65,71,72) -58.4984 calculate D2E/DX2 analytically ! ! D345 D(67,65,71,62) -60.9603 calculate D2E/DX2 analytically ! ! D346 D(67,65,71,68) 179.2955 calculate D2E/DX2 analytically ! ! D347 D(67,65,71,72) 59.3687 calculate D2E/DX2 analytically ! ! D348 D(53,68,71,62) -60.0664 calculate D2E/DX2 analytically ! ! D349 D(53,68,71,65) 59.7726 calculate D2E/DX2 analytically ! ! D350 D(53,68,71,72) 179.9357 calculate D2E/DX2 analytically ! ! D351 D(69,68,71,62) 178.8865 calculate D2E/DX2 analytically ! ! D352 D(69,68,71,65) -61.2745 calculate D2E/DX2 analytically ! ! D353 D(69,68,71,72) 58.8886 calculate D2E/DX2 analytically ! ! D354 D(70,68,71,62) 60.68 calculate D2E/DX2 analytically ! ! D355 D(70,68,71,65) -179.481 calculate D2E/DX2 analytically ! ! D356 D(70,68,71,72) -59.3179 calculate D2E/DX2 analytically ! ! D357 D(15,74,75,18) 32.0109 calculate D2E/DX2 analytically ! ! D358 D(15,74,75,84) -86.186 calculate D2E/DX2 analytically ! ! D359 D(15,74,75,85) 153.1044 calculate D2E/DX2 analytically ! ! D360 D(82,74,75,18) 153.6498 calculate D2E/DX2 analytically ! ! D361 D(82,74,75,84) 35.453 calculate D2E/DX2 analytically ! ! D362 D(82,74,75,85) -85.2567 calculate D2E/DX2 analytically ! ! D363 D(83,74,75,18) -83.8812 calculate D2E/DX2 analytically ! ! D364 D(83,74,75,84) 157.9219 calculate D2E/DX2 analytically ! ! D365 D(83,74,75,85) 37.2123 calculate D2E/DX2 analytically ! ! D366 D(9,76,77,12) -18.1618 calculate D2E/DX2 analytically ! ! D367 D(9,76,77,80) -139.9558 calculate D2E/DX2 analytically ! ! D368 D(9,76,77,81) 98.6628 calculate D2E/DX2 analytically ! ! D369 D(78,76,77,12) 100.948 calculate D2E/DX2 analytically ! ! D370 D(78,76,77,80) -20.846 calculate D2E/DX2 analytically ! ! D371 D(78,76,77,81) -142.2274 calculate D2E/DX2 analytically ! ! D372 D(79,76,77,12) -138.9578 calculate D2E/DX2 analytically ! ! D373 D(79,76,77,80) 99.2481 calculate D2E/DX2 analytically ! ! D374 D(79,76,77,81) -22.1332 calculate D2E/DX2 analytically ! ! D375 D(22,86,87,88) -179.5347 calculate D2E/DX2 analytically ! ! D376 D(22,86,87,89) -59.4773 calculate D2E/DX2 analytically ! ! D377 D(22,86,87,90) 60.4989 calculate D2E/DX2 analytically ! ! D378 D(91,86,87,88) 60.441 calculate D2E/DX2 analytically ! ! D379 D(91,86,87,89) -179.5016 calculate D2E/DX2 analytically ! ! D380 D(91,86,87,90) -59.5254 calculate D2E/DX2 analytically ! ! D381 D(95,86,87,88) -60.1954 calculate D2E/DX2 analytically ! ! D382 D(95,86,87,89) 59.862 calculate D2E/DX2 analytically ! ! D383 D(95,86,87,90) 179.8382 calculate D2E/DX2 analytically ! ! D384 D(22,86,91,92) -179.8007 calculate D2E/DX2 analytically ! ! D385 D(22,86,91,93) -59.9143 calculate D2E/DX2 analytically ! ! D386 D(22,86,91,94) 60.3037 calculate D2E/DX2 analytically ! ! D387 D(87,86,91,92) -60.2526 calculate D2E/DX2 analytically ! ! D388 D(87,86,91,93) 59.6338 calculate D2E/DX2 analytically ! ! D389 D(87,86,91,94) 179.8518 calculate D2E/DX2 analytically ! ! D390 D(95,86,91,92) 60.3471 calculate D2E/DX2 analytically ! ! D391 D(95,86,91,93) -179.7664 calculate D2E/DX2 analytically ! ! D392 D(95,86,91,94) -59.5484 calculate D2E/DX2 analytically ! ! D393 D(22,86,95,96) -60.7363 calculate D2E/DX2 analytically ! ! D394 D(22,86,95,97) 59.2326 calculate D2E/DX2 analytically ! ! D395 D(22,86,95,98) 179.2029 calculate D2E/DX2 analytically ! ! D396 D(87,86,95,96) -179.9174 calculate D2E/DX2 analytically ! ! D397 D(87,86,95,97) -59.9485 calculate D2E/DX2 analytically ! ! D398 D(87,86,95,98) 60.0218 calculate D2E/DX2 analytically ! ! D399 D(91,86,95,96) 59.4342 calculate D2E/DX2 analytically ! ! D400 D(91,86,95,97) 179.4032 calculate D2E/DX2 analytically ! ! D401 D(91,86,95,98) -60.6265 calculate D2E/DX2 analytically ! ! D402 D(4,99,100,101) -97.6384 calculate D2E/DX2 analytically ! ! D403 D(4,99,100,105) 143.3282 calculate D2E/DX2 analytically ! ! D404 D(4,99,100,111) 20.7099 calculate D2E/DX2 analytically ! ! D405 D(102,99,100,101) 77.8488 calculate D2E/DX2 analytically ! ! D406 D(102,99,100,105) -41.1846 calculate D2E/DX2 analytically ! ! D407 D(102,99,100,111) -163.8029 calculate D2E/DX2 analytically ! ! D408 D(4,99,102,103) 96.7444 calculate D2E/DX2 analytically ! ! D409 D(4,99,102,104) -21.0161 calculate D2E/DX2 analytically ! ! D410 D(4,99,102,108) -143.7966 calculate D2E/DX2 analytically ! ! D411 D(100,99,102,103) -79.1086 calculate D2E/DX2 analytically ! ! D412 D(100,99,102,104) 163.1309 calculate D2E/DX2 analytically ! ! D413 D(100,99,102,108) 40.3504 calculate D2E/DX2 analytically ! ! D414 D(99,100,105,106) 146.3936 calculate D2E/DX2 analytically ! ! D415 D(99,100,105,107) -93.6768 calculate D2E/DX2 analytically ! ! D416 D(99,100,105,108) 24.7883 calculate D2E/DX2 analytically ! ! D417 D(101,100,105,106) 28.562 calculate D2E/DX2 analytically ! ! D418 D(101,100,105,107) 148.4915 calculate D2E/DX2 analytically ! ! D419 D(101,100,105,108) -93.0433 calculate D2E/DX2 analytically ! ! D420 D(111,100,105,106) -95.8326 calculate D2E/DX2 analytically ! ! D421 D(111,100,105,107) 24.0969 calculate D2E/DX2 analytically ! ! D422 D(111,100,105,108) 142.5621 calculate D2E/DX2 analytically ! ! D423 D(99,102,108,105) -22.8219 calculate D2E/DX2 analytically ! ! D424 D(99,102,108,109) -144.2611 calculate D2E/DX2 analytically ! ! D425 D(99,102,108,110) 95.9365 calculate D2E/DX2 analytically ! ! D426 D(103,102,108,105) 95.334 calculate D2E/DX2 analytically ! ! D427 D(103,102,108,109) -26.1052 calculate D2E/DX2 analytically ! ! D428 D(103,102,108,110) -145.9076 calculate D2E/DX2 analytically ! ! D429 D(104,102,108,105) -141.1424 calculate D2E/DX2 analytically ! ! D430 D(104,102,108,109) 97.4184 calculate D2E/DX2 analytically ! ! D431 D(104,102,108,110) -22.3841 calculate D2E/DX2 analytically ! ! D432 D(100,105,108,102) -1.1468 calculate D2E/DX2 analytically ! ! D433 D(100,105,108,109) 119.4338 calculate D2E/DX2 analytically ! ! D434 D(100,105,108,110) -119.8542 calculate D2E/DX2 analytically ! ! D435 D(106,105,108,102) -121.9688 calculate D2E/DX2 analytically ! ! D436 D(106,105,108,109) -1.3883 calculate D2E/DX2 analytically ! ! D437 D(106,105,108,110) 119.3237 calculate D2E/DX2 analytically ! ! D438 D(107,105,108,102) 117.1329 calculate D2E/DX2 analytically ! ! D439 D(107,105,108,109) -122.2865 calculate D2E/DX2 analytically ! ! D440 D(107,105,108,110) -1.5745 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 666 maximum allowed number of steps= 666. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.437945 1.150204 0.702758 2 1 0 0.847011 0.031390 0.040396 3 8 0 -0.790767 0.953280 0.999653 4 3 0 -2.109986 -0.307738 0.239041 5 8 0 -0.663500 -1.315023 -0.566025 6 6 0 0.536487 -1.276774 -0.134453 7 8 0 -3.524572 -1.591099 -0.746927 8 8 0 -2.655895 -1.121539 2.044473 9 6 0 -4.810229 -1.871122 -0.198603 10 1 0 -5.590114 -1.365866 -0.801376 11 1 0 -4.823862 -1.456731 0.819263 12 6 0 -3.197677 -2.632822 -1.659277 13 1 0 -3.718889 -2.466268 -2.625932 14 1 0 -2.110815 -2.593875 -1.811039 15 6 0 -2.325050 -0.412156 3.241765 16 1 0 -2.166018 0.639298 2.967784 17 1 0 -3.160578 -0.494012 3.967019 18 6 0 -2.183570 -2.478863 2.134636 19 1 0 -1.597043 -2.678263 1.224875 20 1 0 -3.049192 -3.164516 2.156494 21 6 0 1.421682 1.054206 1.798828 22 6 0 2.217704 0.883474 2.701350 23 6 0 0.379645 3.616917 0.291762 24 1 0 1.010058 3.782584 1.184903 25 1 0 -0.669494 3.584798 0.629519 26 6 0 0.739272 2.252932 -0.348489 27 6 0 0.586117 4.757175 -0.719753 28 1 0 0.321951 5.718919 -0.243899 29 6 0 2.059679 4.786461 -1.163023 30 1 0 2.713055 4.974183 -0.290757 31 1 0 2.225695 5.612439 -1.879603 32 6 0 2.211937 2.304740 -0.794856 33 1 0 2.500776 1.342481 -1.249178 34 1 0 2.865452 2.455916 0.082335 35 6 0 2.424619 3.439923 -1.812989 36 1 0 3.484200 3.453867 -2.125503 37 6 0 1.526549 3.203319 -3.040917 38 1 0 1.688881 4.001722 -3.789015 39 1 0 1.792669 2.244541 -3.524054 40 6 0 -0.160470 2.044335 -1.583535 41 1 0 -1.210808 2.004938 -1.257908 42 1 0 0.066682 1.068603 -2.043870 43 6 0 -0.313436 4.522114 -1.946688 44 1 0 -1.376213 4.514175 -1.639871 45 1 0 -0.188593 5.347345 -2.672590 46 6 0 0.051869 3.177432 -2.600312 47 1 0 -0.595631 3.005163 -3.479155 48 6 0 3.051679 -1.526079 -0.341059 49 1 0 3.198546 -0.434354 -0.285838 50 1 0 3.069418 -1.899966 0.699690 51 6 0 4.187676 -2.171319 -1.152535 52 1 0 5.158031 -1.920633 -0.687711 53 6 0 1.685025 -1.844439 -0.979226 54 6 0 1.663200 -1.336475 -2.431857 55 1 0 1.776084 -0.239314 -2.444761 56 1 0 0.682868 -1.564848 -2.883632 57 6 0 4.151286 -1.634521 -2.595736 58 1 0 4.979206 -2.071769 -3.184370 59 1 0 4.295952 -0.537899 -2.594028 60 6 0 2.798354 -1.984199 -3.243512 61 1 0 2.773346 -1.599825 -4.279009 62 6 0 2.613801 -3.512070 -3.254941 63 1 0 1.651067 -3.772191 -3.732764 64 1 0 3.414063 -3.988287 -3.851555 65 6 0 4.000746 -3.698987 -1.168072 66 1 0 4.042047 -4.094652 -0.136182 67 1 0 4.821218 -4.177819 -1.734347 68 6 0 1.511470 -3.385985 -1.003651 69 1 0 1.507984 -3.772862 0.033040 70 1 0 0.530836 -3.631924 -1.447744 71 6 0 2.644968 -4.043130 -1.810501 72 1 0 2.502545 -5.138854 -1.813884 73 1 0 0.693541 -1.523820 0.951825 74 6 0 -1.063293 -1.093333 3.758274 75 6 0 -1.340432 -2.566351 3.420564 76 6 0 -4.979295 -3.411294 -0.247433 77 6 0 -3.705224 -3.902153 -0.973486 78 1 0 -5.888996 -3.685161 -0.806515 79 1 0 -5.067988 -3.846621 0.760656 80 1 0 -3.903233 -4.720766 -1.684171 81 1 0 -2.954108 -4.253579 -0.247040 82 1 0 -0.888468 -0.921074 4.833081 83 1 0 -0.195160 -0.715793 3.194555 84 1 0 -1.916844 -3.044925 4.231057 85 1 0 -0.418542 -3.151723 3.271390 86 6 0 3.195780 0.637998 3.774234 87 6 0 4.536489 0.206833 3.139066 88 1 0 5.285048 0.008684 3.927430 89 1 0 4.408422 -0.710713 2.539076 90 1 0 4.928837 0.997817 2.476520 91 6 0 3.399074 1.928728 4.596741 92 1 0 4.134922 1.753496 5.402251 93 1 0 3.771900 2.747690 3.957322 94 1 0 2.450324 2.254895 5.057188 95 6 0 2.669015 -0.487542 4.691478 96 1 0 1.709810 -0.200942 5.155263 97 1 0 2.507106 -1.416917 4.118390 98 1 0 3.398497 -0.694801 5.495191 99 8 0 -3.384972 1.194687 -0.299776 100 6 0 -4.123026 1.382541 -1.500611 101 1 0 -3.569965 2.078401 -2.163976 102 6 0 -3.613870 2.355576 0.490323 103 1 0 -2.974415 3.181568 0.122527 104 1 0 -3.322378 2.125068 1.523766 105 6 0 -5.460416 1.995635 -1.050934 106 1 0 -5.854928 2.703353 -1.797311 107 1 0 -6.215129 1.206381 -0.903401 108 6 0 -5.108225 2.677796 0.299365 109 1 0 -5.286811 3.764808 0.285664 110 1 0 -5.706251 2.250405 1.120202 111 1 0 -4.207116 0.405033 -1.993154 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0729563 0.0615374 0.0542837 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6647.7586597409 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6647.4955247149 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71141 LenP2D= 175650. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 1.99D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 104642508. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 5890. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 5905 5129. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 5890. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 5904 4005. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79205975 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0107 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 769 NBasis= 769 NAE= 174 NBE= 174 NFC= 0 NFV= 0 NROrb= 769 NOA= 174 NOB= 174 NVA= 595 NVB= 595 **** Warning!!: The largest alpha MO coefficient is 0.13553953D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71141 LenP2D= 175650. LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 8 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 112 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 336 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 330 vectors produced by pass 0 Test12= 1.04D-13 1.00D-09 XBig12= 2.33D-01 1.51D-01. AX will form 96 AO Fock derivatives at one time. 330 vectors produced by pass 1 Test12= 1.04D-13 1.00D-09 XBig12= 1.18D-01 6.83D-02. 330 vectors produced by pass 2 Test12= 1.04D-13 1.00D-09 XBig12= 9.16D-04 2.86D-03. 330 vectors produced by pass 3 Test12= 1.04D-13 1.00D-09 XBig12= 2.34D-06 1.07D-04. 330 vectors produced by pass 4 Test12= 1.04D-13 1.00D-09 XBig12= 3.27D-09 3.25D-06. 180 vectors produced by pass 5 Test12= 1.04D-13 1.00D-09 XBig12= 2.92D-12 8.89D-08. 3 vectors produced by pass 6 Test12= 1.04D-13 1.00D-09 XBig12= 2.29D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1833 with 336 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. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14255 -19.13612 -19.13609 -19.07137 -19.06414 Alpha occ. eigenvalues -- -10.25099 -10.22674 -10.22330 -10.22310 -10.22074 Alpha occ. eigenvalues -- -10.21901 -10.21735 -10.21678 -10.21641 -10.18086 Alpha occ. eigenvalues -- -10.18047 -10.18013 -10.17946 -10.17932 -10.17847 Alpha occ. eigenvalues -- -10.17819 -10.17683 -10.17604 -10.17563 -10.17515 Alpha occ. eigenvalues -- -10.17508 -10.17444 -10.17413 -10.17407 -10.17403 Alpha occ. eigenvalues -- -10.17305 -10.17229 -10.16811 -10.16753 -10.16750 Alpha occ. eigenvalues -- -10.16736 -10.16730 -10.16627 -10.16613 -10.16585 Alpha occ. eigenvalues -- -10.16447 -10.16339 -10.16335 -10.16330 -10.15594 Alpha occ. eigenvalues -- -1.87418 -1.03783 -1.02979 -1.02355 -0.97108 Alpha occ. eigenvalues -- -0.95655 -0.85904 -0.85683 -0.82236 -0.76997 Alpha occ. eigenvalues -- -0.76942 -0.76849 -0.76674 -0.76216 -0.75537 Alpha occ. eigenvalues -- -0.75512 -0.75357 -0.75254 -0.73007 -0.72662 Alpha occ. eigenvalues -- -0.72569 -0.72539 -0.67894 -0.67867 -0.65562 Alpha occ. eigenvalues -- -0.65373 -0.65153 -0.65055 -0.64172 -0.61434 Alpha occ. eigenvalues -- -0.59182 -0.58779 -0.58635 -0.58488 -0.58404 Alpha occ. eigenvalues -- -0.58319 -0.57952 -0.57618 -0.57297 -0.57054 Alpha occ. eigenvalues -- -0.57021 -0.55118 -0.53420 -0.51541 -0.50993 Alpha occ. eigenvalues -- -0.50876 -0.50308 -0.49914 -0.49054 -0.48661 Alpha occ. eigenvalues -- -0.48313 -0.47720 -0.46240 -0.45721 -0.45579 Alpha occ. eigenvalues -- -0.44972 -0.44770 -0.44606 -0.44540 -0.44486 Alpha occ. eigenvalues -- -0.44273 -0.44114 -0.44068 -0.44027 -0.43949 Alpha occ. eigenvalues -- -0.43758 -0.42491 -0.42203 -0.41888 -0.41392 Alpha occ. eigenvalues -- -0.41055 -0.40606 -0.40438 -0.40168 -0.40007 Alpha occ. eigenvalues -- -0.39967 -0.39825 -0.39741 -0.39395 -0.39277 Alpha occ. eigenvalues -- -0.39177 -0.39059 -0.38974 -0.38703 -0.38649 Alpha occ. eigenvalues -- -0.38357 -0.38118 -0.37931 -0.36709 -0.36223 Alpha occ. eigenvalues -- -0.36056 -0.35600 -0.35384 -0.35174 -0.34764 Alpha occ. eigenvalues -- -0.34727 -0.34292 -0.34173 -0.33559 -0.33451 Alpha occ. eigenvalues -- -0.32952 -0.32722 -0.32647 -0.32570 -0.32513 Alpha occ. eigenvalues -- -0.32454 -0.32335 -0.32220 -0.32156 -0.32051 Alpha occ. eigenvalues -- -0.31938 -0.31929 -0.31820 -0.31673 -0.30151 Alpha occ. eigenvalues -- -0.29538 -0.29168 -0.27963 -0.27723 -0.27507 Alpha occ. eigenvalues -- -0.26910 -0.26774 -0.26266 -0.25996 -0.25748 Alpha occ. eigenvalues -- -0.25438 -0.22385 -0.21909 -0.20613 Alpha virt. eigenvalues -- -0.02637 0.01242 0.03372 0.04039 0.04748 Alpha virt. eigenvalues -- 0.05138 0.05613 0.05978 0.06619 0.06762 Alpha virt. eigenvalues -- 0.07367 0.07464 0.07728 0.08169 0.08562 Alpha virt. eigenvalues -- 0.08860 0.08942 0.09212 0.09496 0.09800 Alpha virt. eigenvalues -- 0.10167 0.10294 0.10363 0.10733 0.10934 Alpha virt. eigenvalues -- 0.11094 0.11406 0.11432 0.11599 0.11946 Alpha virt. eigenvalues -- 0.12166 0.12294 0.12539 0.12614 0.12969 Alpha virt. eigenvalues -- 0.13189 0.13437 0.13836 0.14127 0.14464 Alpha virt. eigenvalues -- 0.14580 0.15063 0.15228 0.15295 0.15586 Alpha virt. eigenvalues -- 0.15934 0.16218 0.16278 0.16402 0.16638 Alpha virt. eigenvalues -- 0.16756 0.16894 0.16966 0.17203 0.17362 Alpha virt. eigenvalues -- 0.17478 0.17571 0.17641 0.17911 0.18335 Alpha virt. eigenvalues -- 0.18374 0.18814 0.19131 0.19553 0.19693 Alpha virt. eigenvalues -- 0.20013 0.20273 0.20618 0.20650 0.20888 Alpha virt. eigenvalues -- 0.21127 0.21523 0.21571 0.21801 0.22103 Alpha virt. eigenvalues -- 0.22278 0.22473 0.22570 0.22843 0.23094 Alpha virt. eigenvalues -- 0.23241 0.23309 0.23499 0.23717 0.23919 Alpha virt. eigenvalues -- 0.23976 0.24407 0.24570 0.24776 0.25252 Alpha virt. eigenvalues -- 0.25544 0.26118 0.26375 0.26789 0.26995 Alpha virt. eigenvalues -- 0.27431 0.27667 0.27875 0.28112 0.28351 Alpha virt. eigenvalues -- 0.28507 0.28915 0.28991 0.29141 0.29672 Alpha virt. eigenvalues -- 0.29886 0.30022 0.30376 0.30654 0.30892 Alpha virt. eigenvalues -- 0.30905 0.31232 0.32052 0.32650 0.33087 Alpha virt. eigenvalues -- 0.34288 0.35112 0.35934 0.36249 0.37934 Alpha virt. eigenvalues -- 0.39560 0.39838 0.40051 0.41380 0.41508 Alpha virt. eigenvalues -- 0.41756 0.43013 0.43639 0.43857 0.43996 Alpha virt. eigenvalues -- 0.44466 0.45246 0.45951 0.46176 0.46381 Alpha virt. eigenvalues -- 0.47016 0.47535 0.47670 0.47743 0.48091 Alpha virt. eigenvalues -- 0.48429 0.48622 0.48716 0.49720 0.49905 Alpha virt. eigenvalues -- 0.50289 0.51473 0.51677 0.52227 0.52647 Alpha virt. eigenvalues -- 0.52880 0.53632 0.54216 0.54509 0.54747 Alpha virt. eigenvalues -- 0.55053 0.55149 0.55532 0.55709 0.56121 Alpha virt. eigenvalues -- 0.56548 0.56884 0.57075 0.57573 0.57978 Alpha virt. eigenvalues -- 0.58543 0.58900 0.59277 0.59489 0.59616 Alpha virt. eigenvalues -- 0.59773 0.60202 0.60638 0.60808 0.61179 Alpha virt. eigenvalues -- 0.61222 0.61672 0.61833 0.61963 0.62264 Alpha virt. eigenvalues -- 0.62593 0.62895 0.63094 0.63441 0.63653 Alpha virt. eigenvalues -- 0.63817 0.63939 0.64148 0.64556 0.64838 Alpha virt. eigenvalues -- 0.65285 0.65524 0.65600 0.65733 0.66065 Alpha virt. eigenvalues -- 0.66269 0.66368 0.66419 0.66709 0.66879 Alpha virt. eigenvalues -- 0.67142 0.67286 0.67458 0.67807 0.67944 Alpha virt. eigenvalues -- 0.68140 0.68202 0.68367 0.68775 0.68880 Alpha virt. eigenvalues -- 0.69118 0.69160 0.69579 0.69725 0.69742 Alpha virt. eigenvalues -- 0.69884 0.70215 0.70387 0.70505 0.70683 Alpha virt. eigenvalues -- 0.70826 0.70906 0.71103 0.71292 0.71479 Alpha virt. eigenvalues -- 0.71668 0.71736 0.71819 0.72015 0.72160 Alpha virt. eigenvalues -- 0.72194 0.72360 0.72615 0.72750 0.72920 Alpha virt. eigenvalues -- 0.73030 0.73084 0.73444 0.73512 0.73673 Alpha virt. eigenvalues -- 0.73846 0.74063 0.74131 0.74358 0.74481 Alpha virt. eigenvalues -- 0.74807 0.74936 0.75130 0.75261 0.75481 Alpha virt. eigenvalues -- 0.75694 0.76150 0.76427 0.76571 0.76941 Alpha virt. eigenvalues -- 0.77028 0.77188 0.77380 0.77568 0.77861 Alpha virt. eigenvalues -- 0.78595 0.78840 0.78975 0.79224 0.79391 Alpha virt. eigenvalues -- 0.80056 0.80165 0.80401 0.80633 0.81113 Alpha virt. eigenvalues -- 0.81503 0.81939 0.82355 0.82974 0.83197 Alpha virt. eigenvalues -- 0.83569 0.83585 0.83674 0.84418 0.85017 Alpha virt. eigenvalues -- 0.85295 0.86015 0.86436 0.87176 0.87735 Alpha virt. eigenvalues -- 0.88159 0.88938 0.89698 0.90741 0.91110 Alpha virt. eigenvalues -- 0.91634 0.92376 0.92607 0.93646 0.94321 Alpha virt. eigenvalues -- 0.94670 0.95849 0.96614 0.97342 0.97888 Alpha virt. eigenvalues -- 0.98572 0.99449 0.99808 1.00325 1.00665 Alpha virt. eigenvalues -- 1.02350 1.02610 1.03142 1.04246 1.05188 Alpha virt. eigenvalues -- 1.06420 1.06915 1.08124 1.08455 1.09284 Alpha virt. eigenvalues -- 1.09502 1.09850 1.10249 1.11588 1.12500 Alpha virt. eigenvalues -- 1.13285 1.13667 1.14136 1.15480 1.16001 Alpha virt. eigenvalues -- 1.17232 1.18123 1.18298 1.19167 1.19858 Alpha virt. eigenvalues -- 1.21359 1.22233 1.22679 1.22947 1.23379 Alpha virt. eigenvalues -- 1.24052 1.24249 1.24421 1.25208 1.25551 Alpha virt. eigenvalues -- 1.26631 1.26800 1.27275 1.28425 1.29743 Alpha virt. eigenvalues -- 1.30128 1.30920 1.31472 1.31941 1.33059 Alpha virt. eigenvalues -- 1.33152 1.33616 1.33889 1.34286 1.35045 Alpha virt. eigenvalues -- 1.35599 1.35857 1.37143 1.37997 1.38656 Alpha virt. eigenvalues -- 1.39166 1.40262 1.40638 1.41960 1.42845 Alpha virt. eigenvalues -- 1.44076 1.45862 1.47628 1.49180 1.49765 Alpha virt. eigenvalues -- 1.52260 1.52997 1.54836 1.56199 1.57092 Alpha virt. eigenvalues -- 1.57922 1.58401 1.60215 1.61608 1.61778 Alpha virt. eigenvalues -- 1.62889 1.63262 1.63561 1.63923 1.64482 Alpha virt. eigenvalues -- 1.65339 1.67660 1.69441 1.69742 1.70318 Alpha virt. eigenvalues -- 1.70929 1.71560 1.72943 1.74626 1.74980 Alpha virt. eigenvalues -- 1.75186 1.75450 1.76737 1.77081 1.77535 Alpha virt. eigenvalues -- 1.77862 1.78232 1.78634 1.79133 1.79259 Alpha virt. eigenvalues -- 1.80172 1.80785 1.81427 1.81537 1.81878 Alpha virt. eigenvalues -- 1.82404 1.82823 1.83033 1.83213 1.83482 Alpha virt. eigenvalues -- 1.83947 1.84635 1.85157 1.85905 1.86145 Alpha virt. eigenvalues -- 1.88701 1.89166 1.89836 1.90453 1.90837 Alpha virt. eigenvalues -- 1.91481 1.91708 1.91999 1.92682 1.93021 Alpha virt. eigenvalues -- 1.93182 1.93569 1.93965 1.94252 1.94817 Alpha virt. eigenvalues -- 1.95092 1.95842 1.96139 1.96361 1.96532 Alpha virt. eigenvalues -- 1.96926 1.97541 1.97868 1.98152 1.98630 Alpha virt. eigenvalues -- 1.99319 1.99924 2.00332 2.01008 2.01799 Alpha virt. eigenvalues -- 2.02103 2.02456 2.02961 2.03809 2.04347 Alpha virt. eigenvalues -- 2.04428 2.04690 2.04969 2.05387 2.05589 Alpha virt. eigenvalues -- 2.05937 2.06502 2.06778 2.07167 2.07633 Alpha virt. eigenvalues -- 2.08149 2.08399 2.08615 2.09119 2.09442 Alpha virt. eigenvalues -- 2.10075 2.10321 2.11277 2.11833 2.11882 Alpha virt. eigenvalues -- 2.12143 2.13013 2.15112 2.16105 2.17044 Alpha virt. eigenvalues -- 2.17221 2.17730 2.19129 2.19320 2.19516 Alpha virt. eigenvalues -- 2.19916 2.20052 2.20405 2.20449 2.20646 Alpha virt. eigenvalues -- 2.20931 2.21446 2.21787 2.21966 2.22245 Alpha virt. eigenvalues -- 2.22629 2.22940 2.23389 2.24023 2.24320 Alpha virt. eigenvalues -- 2.25158 2.25793 2.26226 2.27603 2.28926 Alpha virt. eigenvalues -- 2.30258 2.30568 2.31000 2.31246 2.32903 Alpha virt. eigenvalues -- 2.33922 2.34654 2.35529 2.35547 2.35934 Alpha virt. eigenvalues -- 2.36261 2.36481 2.36582 2.37159 2.37968 Alpha virt. eigenvalues -- 2.40635 2.41711 2.42391 2.43721 2.44835 Alpha virt. eigenvalues -- 2.45977 2.46765 2.47651 2.48180 2.49015 Alpha virt. eigenvalues -- 2.49901 2.50239 2.51291 2.51791 2.52127 Alpha virt. eigenvalues -- 2.53373 2.56365 2.60369 2.60605 2.61663 Alpha virt. eigenvalues -- 2.62607 2.63346 2.64171 2.64571 2.64773 Alpha virt. eigenvalues -- 2.68374 2.69170 2.69533 2.69943 2.70135 Alpha virt. eigenvalues -- 2.70171 2.70802 2.71051 2.71266 2.71424 Alpha virt. eigenvalues -- 2.71725 2.72588 2.73523 2.75670 2.76103 Alpha virt. eigenvalues -- 2.76557 2.76700 2.77189 2.77828 2.79034 Alpha virt. eigenvalues -- 2.79732 2.80266 2.80479 2.82468 2.85350 Alpha virt. eigenvalues -- 2.85741 2.87348 2.87995 2.88642 2.90800 Alpha virt. eigenvalues -- 2.93397 2.93622 2.94738 2.99033 2.99758 Alpha virt. eigenvalues -- 3.01092 3.01558 3.12277 3.17641 3.19816 Alpha virt. eigenvalues -- 3.21419 3.22027 3.23783 3.29468 3.44927 Alpha virt. eigenvalues -- 3.46724 3.48078 3.60492 3.66205 3.70598 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.090137 2 H 0.036582 3 O -0.422128 4 Li 0.424226 5 O -0.435846 6 C 0.133295 7 O -0.426193 8 O -0.453952 9 C 0.063269 10 H 0.077991 11 H 0.113040 12 C 0.033689 13 H 0.070445 14 H 0.134282 15 C 0.062277 16 H 0.123509 17 H 0.074874 18 C 0.028082 19 H 0.137210 20 H 0.088059 21 C 0.033301 22 C -0.075527 23 C -0.065714 24 H 0.055123 25 H 0.076003 26 C -0.230340 27 C -0.093725 28 H 0.046573 29 C -0.069564 30 H 0.059180 31 H 0.059829 32 C -0.118593 33 H 0.114184 34 H 0.070524 35 C -0.097271 36 H 0.046187 37 C -0.086925 38 H 0.059085 39 H 0.070769 40 C -0.139125 41 H 0.124608 42 H 0.088236 43 C -0.090254 44 H 0.069137 45 H 0.059285 46 C -0.077875 47 H 0.045746 48 C -0.128561 49 H 0.095480 50 H 0.076635 51 C -0.092093 52 H 0.048391 53 C -0.202306 54 C -0.120357 55 H 0.113290 56 H 0.070367 57 C -0.088291 58 H 0.061281 59 H 0.067549 60 C -0.090665 61 H 0.047795 62 C -0.075059 63 H 0.060133 64 H 0.061424 65 C -0.076453 66 H 0.060081 67 H 0.061444 68 C -0.074523 69 H 0.055791 70 H 0.075890 71 C -0.095086 72 H 0.048963 73 H 0.040534 74 C -0.246911 75 C -0.186969 76 C -0.200887 77 C -0.173792 78 H 0.086588 79 H 0.099524 80 H 0.089118 81 H 0.095879 82 H 0.095987 83 H 0.158005 84 H 0.081686 85 H 0.098151 86 C -0.251870 87 C -0.216006 88 H 0.093651 89 H 0.112080 90 H 0.099783 91 C -0.200756 92 H 0.094221 93 H 0.097935 94 H 0.097433 95 C -0.207997 96 H 0.107400 97 H 0.102577 98 H 0.094060 99 O -0.426070 100 C 0.051463 101 H 0.079598 102 C 0.028210 103 H 0.099324 104 H 0.118728 105 C -0.177961 106 H 0.088387 107 H 0.095039 108 C -0.158531 109 H 0.087005 110 H 0.090887 111 H 0.117677 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090137 3 O -0.422128 4 Li 0.424226 5 O -0.435846 6 C 0.210411 7 O -0.426193 8 O -0.453952 9 C 0.254300 12 C 0.238416 15 C 0.260660 18 C 0.253351 21 C 0.033301 22 C -0.075527 23 C 0.065412 26 C -0.230340 27 C -0.047151 29 C 0.049445 32 C 0.066115 35 C -0.051084 37 C 0.042929 40 C 0.073719 43 C 0.038167 46 C -0.032130 48 C 0.043554 51 C -0.043702 53 C -0.202306 54 C 0.063299 57 C 0.040539 60 C -0.042870 62 C 0.046498 65 C 0.045071 68 C 0.057158 71 C -0.046123 74 C 0.007080 75 C -0.007132 76 C -0.014775 77 C 0.011206 86 C -0.251870 87 C 0.089508 91 C 0.088833 95 C 0.096039 99 O -0.426070 100 C 0.248738 102 C 0.246261 105 C 0.005465 108 C 0.019361 APT charges: 1 1 C 0.092492 2 H 0.084760 3 O -0.481587 4 Li 0.554142 5 O -0.540621 6 C -0.169190 7 O -0.630743 8 O -0.425182 9 C -0.849846 10 H 0.653679 11 H 0.178649 12 C -0.620971 13 H 0.623286 14 H -0.173317 15 C -0.703776 16 H 0.043632 17 H 0.821526 18 C -0.663317 19 H -0.080801 20 H 0.766714 21 C -1.297219 22 C 1.118350 23 C -0.583999 24 H 0.385733 25 H 0.193848 26 C -0.442928 27 C -0.823969 28 H 0.793618 29 C -0.831872 30 H 0.403970 31 H 0.906147 32 C -0.585515 33 H 0.111667 34 H 0.394520 35 C -0.785614 36 H 0.677081 37 C -0.729618 38 H 0.898619 39 H 0.090376 40 C -0.456153 41 H 0.238389 42 H 0.076900 43 C -0.764127 44 H 0.199805 45 H 0.900983 46 C -0.692356 47 H 0.477866 48 C -0.582831 49 H 0.098784 50 H 0.282080 51 C -0.763529 52 H 0.649120 53 C -0.322759 54 C -0.504161 55 H 0.112064 56 H 0.224204 57 C -0.768314 58 H 0.981603 59 H 0.090934 60 C -0.748926 61 H 0.592539 62 C -0.811327 63 H 0.239802 64 H 0.984507 65 C -0.838722 66 H 0.301166 67 H 0.985660 68 C -0.581274 69 H 0.284174 70 H 0.222187 71 C -0.837412 72 H 0.794485 73 H 0.184719 74 C -0.668866 75 C -0.767302 76 C -0.797778 77 C -0.701755 78 H 1.029846 79 H 0.467076 80 H 0.932303 81 H -0.028904 82 H 0.793637 83 H -0.205186 84 H 0.915285 85 H 0.211555 86 C -0.692390 87 C -0.964099 88 H 1.063259 89 H -0.108055 90 H 0.241324 91 C -1.156500 92 H 1.068260 93 H 0.246250 94 H 0.193305 95 C -0.929780 96 H 0.184221 97 H -0.110426 98 H 1.060982 99 O -0.628945 100 C -0.802890 101 H 0.231190 102 C -0.688816 103 H 0.199828 104 H 0.152688 105 C -0.710358 106 H 0.859752 107 H 0.574610 108 C -0.731853 109 H 0.792991 110 H 0.549214 111 H 0.303518 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092492 3 O -0.481587 4 Li 0.554142 5 O -0.540621 6 C 0.100289 7 O -0.630743 8 O -0.425182 9 C -0.017518 12 C -0.171002 15 C 0.161381 18 C 0.022597 21 C -1.297219 22 C 1.118350 23 C -0.004418 26 C -0.442928 27 C -0.030351 29 C 0.478245 32 C -0.079328 35 C -0.108533 37 C 0.259378 40 C -0.140864 43 C 0.336661 46 C -0.214490 48 C -0.201967 51 C -0.114408 53 C -0.322759 54 C -0.167894 57 C 0.304224 60 C -0.156387 62 C 0.412982 65 C 0.448105 68 C -0.074913 71 C -0.042927 74 C -0.080415 75 C 0.359538 76 C 0.699144 77 C 0.201644 86 C -0.692390 87 C 0.232428 91 C 0.351315 95 C 0.204998 99 O -0.628945 100 C -0.268181 102 C -0.336300 105 C 0.724004 108 C 0.610352 Electronic spatial extent (au): = 25460.1884 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8627 Y= -1.6283 Z= 1.1922 Tot= 4.3581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -255.5455 YY= -275.3790 ZZ= -273.2471 XY= 1.0883 XZ= 6.0700 YZ= -4.3839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.5117 YY= -7.3218 ZZ= -5.1899 XY= 1.0883 XZ= 6.0700 YZ= -4.3839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -187.2198 YYY= -34.0048 ZZZ= 66.9304 XYY= -76.5351 XXY= -11.1580 XXZ= 11.0027 XZZ= -27.5612 YZZ= -19.3963 YYZ= 2.8697 XYZ= 3.1501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14374.4008 YYYY= -11662.2369 ZZZZ= -8450.6891 XXXY= 82.8805 XXXZ= 191.7809 YYYX= 55.8278 YYYZ= -16.3138 ZZZX= 89.2399 ZZZY= -22.4486 XXYY= -4261.7358 XXZZ= -3752.6929 YYZZ= -3372.1961 XXYZ= 20.7217 YYXZ= 16.6122 ZZXY= 42.8402 N-N= 6.647495524715D+03 E-N=-1.781359076508D+04 KE= 1.925120808452D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 620.102 0.301 632.904 32.389 28.666 626.429 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71141 LenP2D= 175650. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 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 -0.001834204 -0.004850774 -0.002930318 2 1 0.001761453 0.004901201 0.002881094 3 8 0.000022322 -0.000010303 0.000027817 4 3 0.000002318 0.000003423 0.000015589 5 8 -0.000051732 -0.000020244 -0.000004985 6 6 0.000047565 -0.000018345 0.000034837 7 8 0.000031993 -0.000026192 -0.000022944 8 8 -0.000025845 0.000062533 0.000045273 9 6 -0.000011352 -0.000007383 -0.000000989 10 1 0.000000051 -0.000004282 -0.000002373 11 1 0.000000598 0.000000772 0.000001939 12 6 -0.000004580 0.000094612 0.000051950 13 1 -0.000002720 -0.000003045 -0.000003605 14 1 -0.000003822 -0.000082763 -0.000055351 15 6 0.000035425 -0.000051499 -0.000024765 16 1 -0.000006903 0.000002013 0.000001275 17 1 0.000004429 0.000009850 0.000002573 18 6 -0.000020198 -0.000009035 -0.000010083 19 1 0.000001042 -0.000001582 0.000001639 20 1 -0.000001517 0.000000476 -0.000003344 21 6 0.000006048 -0.000008073 0.000004899 22 6 -0.000007717 -0.000002794 -0.000004906 23 6 0.000001743 0.000015853 -0.000004673 24 1 0.000000810 -0.000001607 0.000000498 25 1 0.000000505 -0.000000895 0.000003011 26 6 0.000025310 -0.000036035 0.000017877 27 6 -0.000000457 -0.000004494 0.000004142 28 1 0.000001629 -0.000000190 0.000000749 29 6 0.000000804 0.000002462 -0.000000078 30 1 0.000000482 -0.000000022 -0.000000391 31 1 0.000002510 0.000001109 0.000000760 32 6 -0.000007802 0.000004149 0.000000161 33 1 0.000000225 0.000002208 0.000002406 34 1 0.000002527 0.000002085 0.000000573 35 6 0.000002679 -0.000002326 -0.000000421 36 1 0.000000978 0.000000219 0.000000614 37 6 -0.000001210 0.000001058 0.000000568 38 1 0.000001593 0.000000278 0.000000237 39 1 0.000001177 -0.000000015 -0.000000015 40 6 -0.000006539 -0.000001045 -0.000005369 41 1 0.000012155 -0.000000389 -0.000000042 42 1 -0.000002588 0.000002615 0.000001379 43 6 0.000002644 -0.000000061 -0.000001318 44 1 0.000001408 -0.000000746 -0.000000509 45 1 0.000000958 -0.000000137 0.000001309 46 6 0.000002848 0.000001427 0.000002256 47 1 0.000000728 -0.000000177 0.000000404 48 6 -0.000002532 -0.000010255 -0.000009894 49 1 0.000000128 0.000002175 -0.000003740 50 1 0.000001607 0.000002305 0.000001042 51 6 -0.000001350 -0.000004823 0.000003414 52 1 0.000000672 0.000000889 0.000000375 53 6 0.000003668 0.000049350 -0.000010315 54 6 0.000014724 -0.000002972 0.000029816 55 1 0.000002628 0.000002209 -0.000000895 56 1 0.000001735 0.000009347 -0.000017111 57 6 0.000001609 0.000000253 -0.000003718 58 1 0.000000075 0.000001078 -0.000001951 59 1 0.000000063 0.000001267 0.000001055 60 6 -0.000012472 0.000004636 0.000000798 61 1 0.000002337 0.000000381 0.000000271 62 6 0.000002770 -0.000003547 0.000000077 63 1 -0.000001173 0.000001102 0.000000057 64 1 -0.000001569 0.000000981 -0.000000617 65 6 -0.000002881 0.000006170 -0.000002198 66 1 -0.000000323 0.000000491 -0.000000104 67 1 -0.000000149 0.000000414 -0.000000353 68 6 -0.000001363 -0.000024815 -0.000002600 69 1 -0.000000581 0.000003322 0.000000199 70 1 -0.000000266 -0.000001042 -0.000000916 71 6 0.000003052 0.000003003 0.000003124 72 1 -0.000001751 0.000000028 -0.000001009 73 1 0.000002309 0.000008752 -0.000003706 74 6 -0.000013529 0.000007882 -0.000000662 75 6 0.000009231 -0.000003374 -0.000006458 76 6 -0.000004963 -0.000007590 -0.000003186 77 6 0.000008537 -0.000013517 0.000011093 78 1 0.000000688 -0.000000818 0.000002482 79 1 -0.000000471 0.000001323 0.000000479 80 1 -0.000002892 0.000002199 -0.000002133 81 1 -0.000001282 -0.000000566 -0.000002506 82 1 0.000001441 -0.000003767 -0.000002286 83 1 -0.000002024 0.000002851 -0.000004838 84 1 -0.000001142 -0.000001016 0.000001317 85 1 -0.000001332 0.000000138 0.000000867 86 6 -0.000005625 0.000014268 -0.000002242 87 6 0.000005333 -0.000004381 0.000000233 88 1 -0.000000393 0.000000794 0.000000211 89 1 0.000000415 0.000001133 -0.000001093 90 1 -0.000001093 0.000001346 0.000000435 91 6 0.000004751 -0.000008507 -0.000000560 92 1 -0.000001181 0.000002481 -0.000000260 93 1 0.000000801 0.000001894 0.000000091 94 1 -0.000000916 0.000001368 0.000001088 95 6 0.000002512 -0.000005879 0.000009065 96 1 0.000001290 0.000001512 -0.000000066 97 1 0.000001053 0.000002560 -0.000001660 98 1 -0.000001672 -0.000000018 -0.000001220 99 8 -0.000017582 -0.000020633 -0.000023465 100 6 0.000022486 0.000012575 -0.000005066 101 1 -0.000001183 0.000000953 0.000003606 102 6 0.000006771 0.000016990 0.000016360 103 1 0.000001272 -0.000004008 -0.000001210 104 1 -0.000001198 -0.000001796 -0.000000753 105 6 -0.000003850 -0.000003624 -0.000003395 106 1 0.000001967 -0.000001244 0.000001400 107 1 -0.000001229 -0.000002742 0.000001594 108 6 -0.000004219 -0.000006129 0.000003993 109 1 0.000000412 -0.000000583 -0.000000303 110 1 0.000000979 -0.000000016 -0.000000066 111 1 -0.000000897 0.000003350 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901201 RMS 0.000461632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005392132 RMS 0.000198070 Search for a saddle point. Step number 1 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01669 -0.00005 0.00012 0.00018 0.00041 Eigenvalues --- 0.00042 0.00079 0.00160 0.00169 0.00257 Eigenvalues --- 0.00321 0.00332 0.00362 0.00385 0.00392 Eigenvalues --- 0.00413 0.00454 0.00513 0.00540 0.00603 Eigenvalues --- 0.00618 0.00743 0.00827 0.00874 0.00892 Eigenvalues --- 0.00907 0.00921 0.00938 0.00957 0.01004 Eigenvalues --- 0.01025 0.01067 0.01074 0.01081 0.01085 Eigenvalues --- 0.01107 0.01270 0.01363 0.01491 0.01614 Eigenvalues --- 0.01903 0.02030 0.02069 0.02096 0.02126 Eigenvalues --- 0.02147 0.02158 0.02176 0.02253 0.02392 Eigenvalues --- 0.02550 0.02802 0.02899 0.03157 0.03158 Eigenvalues --- 0.03225 0.03308 0.03348 0.03421 0.03437 Eigenvalues --- 0.03545 0.03597 0.03640 0.03679 0.03816 Eigenvalues --- 0.03834 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03892 0.03926 0.03964 0.03969 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04021 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04149 Eigenvalues --- 0.04177 0.04201 0.04220 0.04347 0.04399 Eigenvalues --- 0.04431 0.04474 0.04502 0.04510 0.04515 Eigenvalues --- 0.04517 0.04548 0.04609 0.04614 0.04627 Eigenvalues --- 0.04629 0.04635 0.04653 0.04708 0.04927 Eigenvalues --- 0.05056 0.05070 0.05121 0.05137 0.05161 Eigenvalues --- 0.05177 0.05222 0.05274 0.05332 0.05408 Eigenvalues --- 0.05448 0.05605 0.05631 0.05800 0.05825 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06017 Eigenvalues --- 0.06061 0.06066 0.06087 0.06140 0.06208 Eigenvalues --- 0.06252 0.06267 0.06295 0.06396 0.06681 Eigenvalues --- 0.06738 0.06757 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07092 0.07098 Eigenvalues --- 0.07100 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07656 0.07721 0.07726 0.07742 0.07753 Eigenvalues --- 0.07792 0.07876 0.07909 0.07971 0.07982 Eigenvalues --- 0.08070 0.08095 0.08113 0.08144 0.08163 Eigenvalues --- 0.08232 0.08257 0.08283 0.08295 0.08342 Eigenvalues --- 0.08398 0.08520 0.08707 0.08867 0.08931 Eigenvalues --- 0.09018 0.09026 0.09307 0.09320 0.09385 Eigenvalues --- 0.09397 0.09861 0.09866 0.10035 0.10089 Eigenvalues --- 0.10187 0.10283 0.10418 0.11249 0.11470 Eigenvalues --- 0.12126 0.12129 0.12586 0.12685 0.14214 Eigenvalues --- 0.14299 0.14864 0.14875 0.15498 0.15987 Eigenvalues --- 0.17059 0.17212 0.17366 0.17455 0.17595 Eigenvalues --- 0.17862 0.18302 0.18913 0.19527 0.20674 Eigenvalues --- 0.20794 0.20936 0.21003 0.21150 0.21152 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22503 Eigenvalues --- 0.22671 0.22762 0.22941 0.23220 0.23282 Eigenvalues --- 0.24207 0.24355 0.24459 0.24478 0.24526 Eigenvalues --- 0.24572 0.24580 0.24650 0.24868 0.24927 Eigenvalues --- 0.26083 0.26801 0.26847 0.26901 0.26949 Eigenvalues --- 0.27123 0.27153 0.27536 0.27600 0.27786 Eigenvalues --- 0.27915 0.27979 0.28173 0.28230 0.28863 Eigenvalues --- 0.29250 0.29409 0.29829 0.30086 0.30302 Eigenvalues --- 0.30494 0.30746 0.30842 0.31214 0.31343 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33105 Eigenvalues --- 0.33114 0.33187 0.33204 0.33221 0.33259 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33438 Eigenvalues --- 0.33485 0.33488 0.33507 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33860 Eigenvalues --- 0.33880 0.33915 0.33938 0.34011 0.34096 Eigenvalues --- 0.34314 0.34496 0.34727 0.34837 0.35111 Eigenvalues --- 0.35197 0.35341 0.35407 0.35680 0.51590 Eigenvalues --- 0.62421 1.06218 Eigenvectors required to have negative eigenvalues: R1 R5 D65 D63 D73 1 0.57415 -0.53716 -0.11685 0.11643 0.11633 R6 D62 D66 D75 D23 1 0.11509 -0.11502 0.11460 -0.11433 -0.11317 RFO step: Lambda0=6.781809647D-04 Lambda=-3.05835101D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03212677 RMS(Int)= 0.00029810 Iteration 2 RMS(Cart)= 0.00076253 RMS(Int)= 0.00005515 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00005515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57572 0.00539 0.00000 -0.06188 -0.06191 2.51381 R2 2.41756 -0.00021 0.00000 0.01511 0.01513 2.43269 R3 2.78907 -0.00000 0.00000 0.00635 0.00635 2.79542 R4 2.93482 0.00003 0.00000 0.00470 0.00470 2.93952 R5 2.56216 -0.00043 0.00000 0.11147 0.11142 2.67357 R6 3.73623 0.00027 0.00000 -0.04504 -0.04502 3.69121 R7 3.66191 0.00056 0.00000 0.03677 0.03678 3.69870 R8 4.06190 0.00000 0.00000 0.01200 0.01202 4.07392 R9 3.88194 0.00001 0.00000 0.00079 0.00079 3.88273 R10 3.86041 -0.00001 0.00000 0.00307 0.00307 3.86348 R11 2.41093 0.00010 0.00000 -0.01878 -0.01877 2.39216 R12 4.34236 -0.00004 0.00000 0.01594 0.01592 4.35828 R13 2.89999 0.00002 0.00000 -0.00590 -0.00590 2.89409 R14 2.12600 0.00001 0.00000 -0.00298 -0.00298 2.12302 R15 2.69376 0.00002 0.00000 0.00049 0.00049 2.69425 R16 2.68875 -0.00002 0.00000 -0.00030 -0.00027 2.68848 R17 2.70316 0.00004 0.00000 0.00162 0.00161 2.70477 R18 2.72117 -0.00001 0.00000 -0.00079 -0.00081 2.72036 R19 2.09311 -0.00000 0.00000 -0.00014 -0.00014 2.09298 R20 2.07694 -0.00000 0.00000 -0.00014 -0.00014 2.07681 R21 2.92944 -0.00001 0.00000 0.00002 0.00003 2.92947 R22 2.09906 -0.00000 0.00000 -0.00003 -0.00003 2.09903 R23 2.07510 -0.00009 0.00000 -0.00011 -0.00012 2.07498 R24 2.89018 -0.00001 0.00000 -0.00011 -0.00012 2.89006 R25 2.07518 -0.00000 0.00000 -0.00036 -0.00036 2.07483 R26 2.09649 -0.00000 0.00000 -0.00014 -0.00014 2.09635 R27 2.88009 -0.00001 0.00000 -0.00015 -0.00014 2.87995 R28 2.07993 0.00000 0.00000 0.00029 0.00029 2.08023 R29 2.08718 0.00000 0.00000 -0.00013 -0.00013 2.08705 R30 2.91051 0.00001 0.00000 -0.00082 -0.00082 2.90969 R31 2.29689 -0.00000 0.00000 0.00021 0.00021 2.29710 R32 2.78244 -0.00000 0.00000 0.00070 0.00070 2.78314 R33 2.08947 0.00000 0.00000 0.00009 0.00009 2.08956 R34 2.08368 -0.00000 0.00000 -0.00001 -0.00001 2.08367 R35 2.92737 -0.00001 0.00000 -0.00255 -0.00255 2.92482 R36 2.90673 0.00001 0.00000 0.00002 0.00002 2.90675 R37 2.90961 -0.00000 0.00000 -0.00017 -0.00017 2.90944 R38 2.91434 -0.00000 0.00000 -0.00028 -0.00028 2.91406 R39 2.08827 -0.00000 0.00000 0.00012 0.00012 2.08839 R40 2.90842 0.00000 0.00000 0.00016 0.00016 2.90858 R41 2.90909 -0.00000 0.00000 0.00007 0.00007 2.90916 R42 2.08982 0.00000 0.00000 0.00006 0.00006 2.08988 R43 2.09008 0.00000 0.00000 0.00012 0.00012 2.09020 R44 2.90846 -0.00000 0.00000 0.00013 0.00013 2.90859 R45 2.08366 0.00000 0.00000 0.00068 0.00068 2.08434 R46 2.08676 0.00000 0.00000 0.00021 0.00021 2.08696 R47 2.90948 0.00000 0.00000 0.00012 0.00012 2.90960 R48 2.08776 0.00000 0.00000 0.00014 0.00014 2.08790 R49 2.90939 0.00000 0.00000 0.00006 0.00005 2.90945 R50 2.09022 0.00000 0.00000 0.00008 0.00008 2.09030 R51 2.09026 -0.00000 0.00000 0.00012 0.00012 2.09038 R52 2.90888 -0.00000 0.00000 0.00001 0.00001 2.90889 R53 2.07938 -0.00001 0.00000 -0.00008 -0.00008 2.07930 R54 2.08347 0.00000 0.00000 0.00089 0.00089 2.08436 R55 2.90479 0.00000 0.00000 -0.00002 -0.00002 2.90477 R56 2.09043 -0.00000 0.00000 0.00003 0.00003 2.09046 R57 2.09028 0.00000 0.00000 0.00011 0.00011 2.09039 R58 2.90849 0.00000 0.00000 0.00010 0.00010 2.90859 R59 2.08838 0.00000 0.00000 0.00015 0.00015 2.08853 R60 2.08426 -0.00000 0.00000 -0.00025 -0.00025 2.08401 R61 2.09006 -0.00000 0.00000 -0.00003 -0.00003 2.09003 R62 2.90632 0.00000 0.00000 -0.00010 -0.00010 2.90622 R63 2.91309 0.00000 0.00000 0.00009 0.00009 2.91318 R64 2.08769 0.00000 0.00000 -0.00022 -0.00022 2.08747 R65 2.91061 0.00000 0.00000 0.00005 0.00005 2.91066 R66 2.90855 0.00000 0.00000 -0.00004 -0.00004 2.90852 R67 2.90836 0.00001 0.00000 -0.00022 -0.00022 2.90814 R68 2.93187 -0.00002 0.00000 0.00234 0.00234 2.93421 R69 2.08442 -0.00000 0.00000 -0.00008 -0.00008 2.08434 R70 2.08496 -0.00001 0.00000 0.00005 0.00005 2.08502 R71 2.90730 -0.00001 0.00000 -0.00015 -0.00015 2.90714 R72 2.08994 -0.00000 0.00000 -0.00013 -0.00013 2.08981 R73 2.09027 -0.00000 0.00000 -0.00009 -0.00009 2.09018 R74 2.91062 0.00000 0.00000 0.00005 0.00005 2.91066 R75 2.08780 0.00000 0.00000 -0.00019 -0.00019 2.08762 R76 2.90832 -0.00001 0.00000 0.00005 0.00004 2.90837 R77 2.08969 0.00000 0.00000 -0.00005 -0.00005 2.08964 R78 2.08996 -0.00000 0.00000 -0.00016 -0.00016 2.08980 R79 2.90883 -0.00000 0.00000 -0.00003 -0.00003 2.90880 R80 2.08988 -0.00000 0.00000 -0.00009 -0.00009 2.08979 R81 2.08994 0.00000 0.00000 -0.00015 -0.00015 2.08979 R82 2.90876 0.00000 0.00000 -0.00014 -0.00014 2.90862 R83 2.09104 0.00000 0.00000 -0.00031 -0.00031 2.09073 R84 2.08671 -0.00000 0.00000 0.00014 0.00014 2.08686 R85 2.90776 0.00001 0.00000 0.00020 0.00020 2.90796 R86 2.08805 -0.00000 0.00000 -0.00018 -0.00018 2.08787 R87 2.90344 -0.00000 0.00000 -0.00041 -0.00039 2.90305 R88 2.08337 0.00000 0.00000 -0.00008 -0.00008 2.08329 R89 2.08211 -0.00000 0.00000 0.00037 0.00037 2.08248 R90 2.08572 -0.00000 0.00000 0.00005 0.00005 2.08576 R91 2.08281 0.00000 0.00000 0.00004 0.00004 2.08286 R92 2.92227 -0.00001 0.00000 -0.00007 -0.00007 2.92220 R93 2.08310 0.00000 0.00000 -0.00001 -0.00001 2.08309 R94 2.08181 0.00000 0.00000 -0.00001 -0.00001 2.08180 R95 2.08248 0.00000 0.00000 -0.00001 -0.00001 2.08247 R96 2.08333 0.00000 0.00000 0.00007 0.00007 2.08340 R97 2.91952 0.00000 0.00000 0.00006 0.00006 2.91957 R98 2.91767 0.00000 0.00000 0.00000 0.00000 2.91768 R99 2.91879 -0.00001 0.00000 -0.00026 -0.00026 2.91853 R100 2.08823 -0.00000 0.00000 0.00011 0.00011 2.08834 R101 2.08580 -0.00000 0.00000 0.00023 0.00023 2.08603 R102 2.08604 -0.00000 0.00000 0.00004 0.00004 2.08608 R103 2.08815 -0.00000 0.00000 0.00012 0.00012 2.08827 R104 2.08603 -0.00000 0.00000 0.00005 0.00005 2.08608 R105 2.08601 0.00000 0.00000 0.00004 0.00004 2.08605 R106 2.08497 -0.00000 0.00000 0.00007 0.00007 2.08504 R107 2.08589 0.00000 0.00000 -0.00007 -0.00007 2.08581 R108 2.08817 -0.00000 0.00000 0.00011 0.00011 2.08828 R109 2.68715 -0.00001 0.00000 -0.00060 -0.00058 2.68657 R110 2.68867 -0.00002 0.00000 -0.00028 -0.00027 2.68840 R111 2.09594 0.00000 0.00000 0.00002 0.00002 2.09596 R112 2.90717 0.00001 0.00000 0.00023 0.00021 2.90738 R113 2.07456 0.00000 0.00000 0.00018 0.00018 2.07474 R114 2.09277 0.00000 0.00000 -0.00016 -0.00016 2.09262 R115 2.07535 0.00000 0.00000 0.00019 0.00019 2.07554 R116 2.91128 0.00000 0.00000 0.00010 0.00012 2.91139 R117 2.08177 0.00000 0.00000 0.00001 0.00001 2.08178 R118 2.08237 -0.00000 0.00000 0.00001 0.00001 2.08238 R119 2.93528 -0.00000 0.00000 -0.00003 -0.00004 2.93524 R120 2.08185 -0.00000 0.00000 0.00000 0.00000 2.08186 R121 2.08219 0.00000 0.00000 0.00002 0.00002 2.08221 A1 1.84905 -0.00027 0.00000 0.01624 0.01630 1.86535 A2 1.67847 0.00015 0.00000 0.01516 0.01530 1.69376 A3 1.76773 0.00004 0.00000 0.01102 0.01107 1.77880 A4 2.04632 0.00009 0.00000 -0.00939 -0.00980 2.03652 A5 2.04063 0.00007 0.00000 -0.00904 -0.00934 2.03129 A6 2.00375 -0.00010 0.00000 -0.00872 -0.00905 1.99469 A7 2.47496 -0.00067 0.00000 -0.01247 -0.01257 2.46239 A8 2.27804 0.00021 0.00000 0.00437 0.00438 2.28242 A9 1.56409 0.00047 0.00000 0.00348 0.00345 1.56755 A10 1.66280 -0.00014 0.00000 0.01221 0.01224 1.67505 A11 1.61965 -0.00029 0.00000 0.01177 0.01173 1.63138 A12 1.56112 -0.00008 0.00000 -0.01354 -0.01350 1.54762 A13 1.93647 -0.00004 0.00000 -0.00539 -0.00551 1.93096 A14 2.40179 0.00001 0.00000 0.00487 0.00468 2.40647 A15 1.56252 -0.00005 0.00000 -0.00345 -0.00352 1.55900 A16 1.47805 0.00004 0.00000 -0.00749 -0.00740 1.47064 A17 1.93618 0.00002 0.00000 -0.00333 -0.00344 1.93274 A18 2.14835 0.00038 0.00000 0.00490 0.00491 2.15326 A19 1.61504 -0.00008 0.00000 0.00431 0.00428 1.61932 A20 2.48550 -0.00031 0.00000 -0.00890 -0.00886 2.47664 A21 1.86290 -0.00016 0.00000 -0.01570 -0.01564 1.84726 A22 1.83018 -0.00004 0.00000 -0.01920 -0.01896 1.81121 A23 1.62620 0.00013 0.00000 -0.02548 -0.02527 1.60093 A24 2.10208 0.00019 0.00000 0.01352 0.01293 2.11501 A25 2.03906 -0.00009 0.00000 0.01073 0.00996 2.04903 A26 1.92390 -0.00006 0.00000 0.01650 0.01580 1.93970 A27 2.13460 -0.00005 0.00000 -0.00832 -0.00841 2.12619 A28 2.18961 0.00008 0.00000 0.01441 0.01443 2.20404 A29 1.88604 -0.00003 0.00000 -0.00069 -0.00072 1.88532 A30 2.06883 -0.00002 0.00000 -0.01495 -0.01494 2.05390 A31 1.91908 0.00003 0.00000 0.01089 0.01090 1.92998 A32 1.91684 -0.00001 0.00000 0.00109 0.00109 1.91793 A33 1.91357 -0.00000 0.00000 -0.00007 -0.00008 1.91349 A34 1.86854 -0.00001 0.00000 0.00006 0.00006 1.86860 A35 1.85607 0.00002 0.00000 -0.00005 -0.00004 1.85603 A36 1.89998 0.00000 0.00000 -0.00019 -0.00018 1.89979 A37 1.93829 -0.00001 0.00000 -0.00006 -0.00004 1.93825 A38 1.98495 0.00000 0.00000 0.00031 0.00029 1.98524 A39 1.91818 -0.00000 0.00000 0.00026 0.00026 1.91844 A40 1.86508 -0.00003 0.00000 0.00095 0.00093 1.86601 A41 1.81716 0.00003 0.00000 0.00017 0.00019 1.81735 A42 1.91648 0.00002 0.00000 -0.00177 -0.00176 1.91472 A43 1.93794 0.00000 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0.00000 0.00179 0.00178 2.04614 D439 -2.13430 0.00000 0.00000 0.00193 0.00193 -2.13238 D440 -0.02748 0.00000 0.00000 0.00176 0.00176 -0.02572 Item Value Threshold Converged? Maximum Force 0.005392 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.217685 0.001800 NO RMS Displacement 0.032125 0.001200 NO Predicted change in Energy= 1.924930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.459512 1.129497 0.669011 2 1 0 0.862991 0.030212 0.037868 3 8 0 -0.780514 0.955176 0.967589 4 3 0 -2.103900 -0.287155 0.246016 5 8 0 -0.664052 -1.352881 -0.542629 6 6 0 0.528172 -1.335586 -0.117491 7 8 0 -3.527011 -1.579331 -0.730007 8 8 0 -2.673993 -1.068842 2.058628 9 6 0 -4.823882 -1.815543 -0.186817 10 1 0 -5.585409 -1.299722 -0.803816 11 1 0 -4.833762 -1.383754 0.823756 12 6 0 -3.222918 -2.644716 -1.622478 13 1 0 -3.733750 -2.481054 -2.595132 14 1 0 -2.134846 -2.637283 -1.769864 15 6 0 -2.318284 -0.340468 3.238275 16 1 0 -2.119489 0.696051 2.935610 17 1 0 -3.156975 -0.373730 3.963620 18 6 0 -2.241309 -2.436592 2.178454 19 1 0 -1.651471 -2.671514 1.279186 20 1 0 -3.125886 -3.097368 2.203815 21 6 0 1.427367 1.063138 1.785751 22 6 0 2.207202 0.916516 2.706605 23 6 0 0.418164 3.602877 0.251775 24 1 0 1.048927 3.768547 1.144728 25 1 0 -0.631328 3.578577 0.589071 26 6 0 0.768943 2.234647 -0.381017 27 6 0 0.632991 4.737611 -0.764221 28 1 0 0.375028 5.703604 -0.293449 29 6 0 2.107272 4.754802 -1.206019 30 1 0 2.760859 4.941498 -0.333652 31 1 0 2.280135 5.576686 -1.925776 32 6 0 2.241759 2.273292 -0.827907 33 1 0 2.522448 1.307029 -1.279712 34 1 0 2.896797 2.421517 0.048789 35 6 0 2.463886 3.403122 -1.850063 36 1 0 3.523862 3.408902 -2.161750 37 6 0 1.565466 3.167681 -3.077994 38 1 0 1.733860 3.961875 -3.829289 39 1 0 1.825692 2.205089 -3.556887 40 6 0 -0.130236 2.026834 -1.616419 41 1 0 -1.180987 1.995719 -1.291378 42 1 0 0.091502 1.047162 -2.072130 43 6 0 -0.266646 4.503358 -1.991299 44 1 0 -1.329790 4.503850 -1.685602 45 1 0 -0.135569 5.324549 -2.720763 46 6 0 0.090223 3.153365 -2.638731 47 1 0 -0.557614 2.981696 -3.517543 48 6 0 3.043850 -1.565991 -0.325750 49 1 0 3.183666 -0.472891 -0.283598 50 1 0 3.066725 -1.928112 0.719034 51 6 0 4.180920 -2.213568 -1.133752 52 1 0 5.150932 -1.951801 -0.674631 53 6 0 1.677815 -1.899603 -0.957528 54 6 0 1.647501 -1.407666 -2.415391 55 1 0 1.753734 -0.310067 -2.439242 56 1 0 0.667169 -1.646682 -2.861697 57 6 0 4.136890 -1.692753 -2.582614 58 1 0 4.965627 -2.131504 -3.168844 59 1 0 4.274949 -0.595379 -2.593391 60 6 0 2.784304 -2.057806 -3.222642 61 1 0 2.753855 -1.685044 -4.262125 62 6 0 2.608852 -3.586803 -3.216504 63 1 0 1.646405 -3.858152 -3.688560 64 1 0 3.410273 -4.064729 -3.810033 65 6 0 4.003191 -3.742391 -1.131747 66 1 0 4.050019 -4.126467 -0.095772 67 1 0 4.824672 -4.222464 -1.695345 68 6 0 1.512265 -3.443459 -0.963234 69 1 0 1.514092 -3.819150 0.077393 70 1 0 0.532205 -3.700252 -1.402615 71 6 0 2.647810 -4.101764 -1.766452 72 1 0 2.511507 -5.198135 -1.757023 73 1 0 0.690001 -1.534736 0.976263 74 6 0 -1.082619 -1.053367 3.774457 75 6 0 -1.412766 -2.523181 3.473377 76 6 0 -5.034080 -3.351234 -0.211577 77 6 0 -3.768086 -3.888281 -0.918734 78 1 0 -5.946276 -3.609902 -0.773816 79 1 0 -5.142602 -3.767237 0.802707 80 1 0 -3.982207 -4.713907 -1.616506 81 1 0 -3.031874 -4.246299 -0.180294 82 1 0 -0.902797 -0.860173 4.844829 83 1 0 -0.200443 -0.721107 3.203692 84 1 0 -2.014276 -2.957113 4.290768 85 1 0 -0.513486 -3.148026 3.348044 86 6 0 3.167946 0.702796 3.802212 87 6 0 4.501379 0.199174 3.206178 88 1 0 5.237480 0.024318 4.011679 89 1 0 4.352286 -0.746730 2.657005 90 1 0 4.921891 0.940273 2.504356 91 6 0 3.401858 2.030613 4.554556 92 1 0 4.125256 1.879856 5.376221 93 1 0 3.803669 2.801928 3.874682 94 1 0 2.458928 2.408809 4.986322 95 6 0 2.602129 -0.354466 4.775496 96 1 0 1.647396 -0.015901 5.212823 97 1 0 2.418749 -1.309765 4.253887 98 1 0 3.318352 -0.536497 5.597123 99 8 0 -3.375037 1.206888 -0.330078 100 6 0 -4.087849 1.389908 -1.546446 101 1 0 -3.509717 2.063956 -2.210973 102 6 0 -3.595568 2.383398 0.438749 103 1 0 -2.933484 3.191470 0.071434 104 1 0 -3.327793 2.162411 1.480763 105 6 0 -5.420674 2.036441 -1.130968 106 1 0 -5.786394 2.741028 -1.894775 107 1 0 -6.194306 1.265116 -0.986617 108 6 0 -5.079806 2.731130 0.215820 109 1 0 -5.237267 3.821015 0.183635 110 1 0 -5.700756 2.326953 1.031390 111 1 0 -4.182505 0.406573 -2.025498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0725400 0.0613396 0.0541821 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6639.6067882067 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6639.3442151099 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71071 LenP2D= 175429. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999960 0.007585 0.002368 0.004135 Ang= 1.03 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 104253075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 5853. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 4420 787. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 5853. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 5706 5479. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79193022 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71071 LenP2D= 175429. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000059528 -0.000843764 -0.000458434 2 1 0.000427004 -0.000821210 0.000187438 3 8 -0.000199671 0.000159662 -0.000011128 4 3 -0.000255204 -0.000081871 0.000055377 5 8 -0.000328369 0.000037349 0.000133774 6 6 0.000047183 0.001534915 0.000036336 7 8 0.000016478 0.000006408 -0.000008255 8 8 0.000057107 -0.000020034 0.000011267 9 6 0.000007616 -0.000008165 0.000009951 10 1 -0.000002147 0.000001178 -0.000003107 11 1 0.000001800 -0.000007346 0.000006507 12 6 -0.000014913 -0.000015112 0.000006681 13 1 -0.000001744 -0.000005068 0.000001527 14 1 0.000007942 0.000010405 -0.000002137 15 6 0.000010891 0.000011549 -0.000007880 16 1 0.000032384 -0.000040515 0.000014081 17 1 0.000000907 0.000004471 -0.000000086 18 6 0.000008651 -0.000011255 -0.000016237 19 1 0.000013883 -0.000004131 0.000009776 20 1 -0.000002248 0.000001593 0.000000703 21 6 0.000012251 0.000057144 0.000032718 22 6 -0.000013986 -0.000026881 -0.000052262 23 6 -0.000003422 -0.000014284 -0.000018624 24 1 -0.000002928 -0.000002537 -0.000006177 25 1 0.000002099 -0.000014037 0.000007469 26 6 0.000004859 0.000040157 0.000048237 27 6 0.000001578 0.000009469 0.000011944 28 1 0.000000994 0.000000831 -0.000001501 29 6 0.000003907 0.000000751 -0.000001722 30 1 0.000001317 0.000000327 -0.000000371 31 1 0.000001412 0.000001031 0.000000495 32 6 0.000015283 0.000001027 -0.000005589 33 1 0.000005310 0.000007680 0.000002252 34 1 0.000011323 0.000013065 -0.000002171 35 6 0.000003428 0.000003933 0.000004643 36 1 0.000002091 0.000000451 -0.000000590 37 6 0.000001496 -0.000001034 0.000002047 38 1 0.000002163 -0.000000315 0.000000385 39 1 -0.000000693 0.000001234 -0.000001094 40 6 -0.000009215 -0.000006119 0.000017871 41 1 0.000023356 -0.000000573 0.000004880 42 1 -0.000002666 -0.000021262 0.000015994 43 6 0.000003395 -0.000002381 -0.000000041 44 1 -0.000000650 -0.000000631 0.000001937 45 1 0.000001303 -0.000000326 -0.000000002 46 6 0.000005632 -0.000000079 -0.000006345 47 1 -0.000000177 0.000000842 0.000000641 48 6 0.000035631 0.000003292 0.000007909 49 1 0.000009042 -0.000001624 0.000015644 50 1 0.000002881 0.000003892 0.000002967 51 6 0.000007124 -0.000002467 -0.000003888 52 1 0.000002067 0.000001501 -0.000001142 53 6 0.000024795 0.000023047 -0.000010345 54 6 0.000011429 -0.000006630 0.000022029 55 1 -0.000001043 -0.000007400 0.000004722 56 1 0.000007374 -0.000001906 0.000001558 57 6 -0.000001305 0.000001045 0.000001407 58 1 0.000000140 0.000001110 -0.000001148 59 1 0.000000951 0.000001506 -0.000000762 60 6 -0.000001318 -0.000002245 0.000000745 61 1 0.000001202 0.000001618 0.000000812 62 6 -0.000000858 0.000002619 -0.000001107 63 1 0.000000115 0.000001404 -0.000000663 64 1 -0.000000116 0.000001582 -0.000000153 65 6 -0.000001330 -0.000001967 0.000001974 66 1 0.000000128 0.000001350 -0.000001545 67 1 0.000000436 0.000000740 -0.000001071 68 6 0.000016133 0.000037902 0.000022562 69 1 -0.000000826 0.000000668 -0.000003306 70 1 -0.000012498 -0.000013320 -0.000021798 71 6 -0.000004950 -0.000007067 -0.000003250 72 1 -0.000000612 0.000001226 -0.000000767 73 1 0.000080094 -0.000014974 -0.000027698 74 6 -0.000026462 0.000014319 -0.000022323 75 6 0.000005668 -0.000000906 0.000005789 76 6 -0.000003367 0.000000443 -0.000000796 77 6 -0.000003335 -0.000001775 -0.000001825 78 1 -0.000000742 -0.000001767 0.000002945 79 1 -0.000002265 -0.000002552 0.000001320 80 1 -0.000000415 -0.000000763 0.000000433 81 1 -0.000001388 -0.000004283 0.000000704 82 1 0.000008326 -0.000003223 0.000002268 83 1 0.000033740 -0.000024221 0.000001779 84 1 -0.000004372 -0.000009897 -0.000001188 85 1 -0.000003578 0.000001917 -0.000002785 86 6 0.000003397 0.000013647 0.000004080 87 6 0.000001981 0.000010308 -0.000002343 88 1 -0.000001585 0.000000632 0.000002133 89 1 0.000005537 0.000004988 -0.000008214 90 1 -0.000001050 -0.000002095 -0.000000143 91 6 0.000006357 -0.000008635 0.000015879 92 1 -0.000001298 0.000004067 -0.000000526 93 1 -0.000001042 -0.000000768 0.000001592 94 1 -0.000001688 -0.000000164 -0.000000357 95 6 -0.000010398 -0.000004260 -0.000008993 96 1 -0.000008618 0.000003689 0.000004629 97 1 -0.000000495 -0.000002325 0.000001596 98 1 0.000000651 -0.000002738 -0.000002588 99 8 -0.000059975 0.000040887 -0.000033382 100 6 0.000031076 -0.000007205 0.000014622 101 1 0.000004234 0.000004245 0.000006335 102 6 -0.000001675 0.000010923 -0.000003036 103 1 0.000002083 -0.000000771 -0.000002278 104 1 0.000013379 0.000000386 -0.000001698 105 6 0.000004636 -0.000005710 0.000003419 106 1 0.000002714 -0.000002638 0.000002227 107 1 -0.000000192 -0.000000011 0.000000496 108 6 -0.000000532 -0.000005011 -0.000003316 109 1 -0.000001269 -0.000001272 0.000000701 110 1 0.000001258 -0.000001426 -0.000001736 111 1 -0.000001464 0.000002517 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534915 RMS 0.000116206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345894 RMS 0.000062184 Search for a saddle point. Step number 2 out of a maximum of 666 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 --- -0.01829 0.00006 0.00016 0.00029 0.00042 Eigenvalues --- 0.00069 0.00078 0.00158 0.00170 0.00257 Eigenvalues --- 0.00321 0.00332 0.00366 0.00385 0.00392 Eigenvalues --- 0.00416 0.00455 0.00517 0.00538 0.00604 Eigenvalues --- 0.00619 0.00745 0.00827 0.00874 0.00893 Eigenvalues --- 0.00907 0.00921 0.00939 0.00958 0.01004 Eigenvalues --- 0.01025 0.01068 0.01074 0.01081 0.01085 Eigenvalues --- 0.01108 0.01270 0.01361 0.01489 0.01613 Eigenvalues --- 0.01903 0.02030 0.02069 0.02096 0.02126 Eigenvalues --- 0.02146 0.02158 0.02176 0.02253 0.02391 Eigenvalues --- 0.02550 0.02802 0.02893 0.03157 0.03158 Eigenvalues --- 0.03226 0.03308 0.03348 0.03421 0.03438 Eigenvalues --- 0.03544 0.03595 0.03639 0.03679 0.03816 Eigenvalues --- 0.03834 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03892 0.03926 0.03961 0.03968 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04020 0.04028 Eigenvalues --- 0.04033 0.04098 0.04132 0.04135 0.04148 Eigenvalues --- 0.04176 0.04200 0.04220 0.04345 0.04399 Eigenvalues --- 0.04426 0.04474 0.04502 0.04510 0.04515 Eigenvalues --- 0.04517 0.04548 0.04609 0.04614 0.04627 Eigenvalues --- 0.04629 0.04635 0.04651 0.04708 0.04917 Eigenvalues --- 0.05056 0.05069 0.05119 0.05137 0.05160 Eigenvalues --- 0.05177 0.05222 0.05272 0.05332 0.05407 Eigenvalues --- 0.05446 0.05607 0.05632 0.05800 0.05825 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06017 Eigenvalues --- 0.06061 0.06066 0.06087 0.06140 0.06208 Eigenvalues --- 0.06252 0.06267 0.06295 0.06396 0.06680 Eigenvalues --- 0.06738 0.06757 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07092 0.07098 Eigenvalues --- 0.07100 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07656 0.07720 0.07726 0.07741 0.07752 Eigenvalues --- 0.07792 0.07875 0.07908 0.07971 0.07982 Eigenvalues --- 0.08068 0.08095 0.08112 0.08144 0.08163 Eigenvalues --- 0.08232 0.08253 0.08282 0.08293 0.08339 Eigenvalues --- 0.08397 0.08517 0.08700 0.08856 0.08930 Eigenvalues --- 0.09018 0.09026 0.09305 0.09314 0.09385 Eigenvalues --- 0.09397 0.09851 0.09861 0.10028 0.10089 Eigenvalues --- 0.10187 0.10283 0.10417 0.11249 0.11464 Eigenvalues --- 0.12126 0.12129 0.12555 0.12685 0.14171 Eigenvalues --- 0.14296 0.14864 0.14875 0.15497 0.15973 Eigenvalues --- 0.17055 0.17210 0.17365 0.17455 0.17594 Eigenvalues --- 0.17859 0.18291 0.18911 0.19525 0.20673 Eigenvalues --- 0.20794 0.20935 0.21002 0.21149 0.21152 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22502 Eigenvalues --- 0.22671 0.22761 0.22941 0.23216 0.23282 Eigenvalues --- 0.24207 0.24355 0.24459 0.24478 0.24526 Eigenvalues --- 0.24572 0.24580 0.24650 0.24868 0.24924 Eigenvalues --- 0.26082 0.26800 0.26847 0.26901 0.26948 Eigenvalues --- 0.27123 0.27153 0.27536 0.27600 0.27785 Eigenvalues --- 0.27915 0.27976 0.28172 0.28229 0.28863 Eigenvalues --- 0.29250 0.29408 0.29828 0.30086 0.30302 Eigenvalues --- 0.30494 0.30745 0.30841 0.31214 0.31342 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32518 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33105 Eigenvalues --- 0.33114 0.33187 0.33204 0.33221 0.33259 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33438 Eigenvalues --- 0.33485 0.33488 0.33507 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33860 Eigenvalues --- 0.33880 0.33915 0.33938 0.34011 0.34096 Eigenvalues --- 0.34314 0.34495 0.34726 0.34837 0.35110 Eigenvalues --- 0.35196 0.35341 0.35406 0.35680 0.51584 Eigenvalues --- 0.62407 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 D62 D65 R7 1 -0.56213 0.55527 -0.12321 -0.12032 -0.11796 D73 D75 D66 D63 R6 1 0.11779 -0.11697 0.11595 0.11305 0.11234 RFO step: Lambda0=8.636634835D-06 Lambda=-6.53144612D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05136868 RMS(Int)= 0.00110953 Iteration 2 RMS(Cart)= 0.00203749 RMS(Int)= 0.00003064 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00003060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51381 0.00064 0.00000 0.03042 0.03046 2.54427 R2 2.43269 0.00020 0.00000 -0.00330 -0.00325 2.42944 R3 2.79542 0.00001 0.00000 -0.00125 -0.00125 2.79417 R4 2.93952 0.00004 0.00000 -0.00132 -0.00132 2.93820 R5 2.67357 0.00135 0.00000 0.00510 0.00510 2.67867 R6 3.69121 0.00010 0.00000 0.00447 0.00446 3.69568 R7 3.69870 0.00025 0.00000 -0.00005 -0.00010 3.69860 R8 4.07392 -0.00001 0.00000 -0.01675 -0.01676 4.05716 R9 3.88273 -0.00006 0.00000 0.00148 0.00148 3.88422 R10 3.86348 -0.00003 0.00000 -0.00141 -0.00141 3.86207 R11 2.39216 0.00046 0.00000 0.00282 0.00281 2.39496 R12 4.35828 -0.00000 0.00000 -0.00161 -0.00160 4.35668 R13 2.89409 0.00011 0.00000 0.00147 0.00147 2.89557 R14 2.12302 0.00004 0.00000 0.00080 0.00080 2.12382 R15 2.69425 -0.00001 0.00000 0.00015 0.00015 2.69440 R16 2.68848 -0.00000 0.00000 0.00026 0.00025 2.68873 R17 2.70477 0.00003 0.00000 0.00004 0.00004 2.70481 R18 2.72036 -0.00001 0.00000 0.00038 0.00038 2.72074 R19 2.09298 -0.00000 0.00000 -0.00005 -0.00005 2.09292 R20 2.07681 -0.00000 0.00000 -0.00007 -0.00007 2.07674 R21 2.92947 -0.00001 0.00000 -0.00011 -0.00012 2.92935 R22 2.09903 0.00000 0.00000 -0.00007 -0.00007 2.09896 R23 2.07498 0.00000 0.00000 0.00008 0.00009 2.07508 R24 2.89006 -0.00000 0.00000 -0.00003 -0.00003 2.89003 R25 2.07483 0.00005 0.00000 0.00016 0.00016 2.07499 R26 2.09635 -0.00000 0.00000 0.00001 0.00001 2.09636 R27 2.87995 0.00000 0.00000 -0.00018 -0.00018 2.87977 R28 2.08023 0.00002 0.00000 0.00026 0.00026 2.08048 R29 2.08705 0.00000 0.00000 -0.00003 -0.00003 2.08702 R30 2.90969 0.00001 0.00000 -0.00044 -0.00044 2.90925 R31 2.29710 0.00002 0.00000 0.00019 0.00019 2.29728 R32 2.78314 -0.00001 0.00000 0.00009 0.00009 2.78322 R33 2.08956 0.00000 0.00000 -0.00007 -0.00007 2.08949 R34 2.08367 -0.00000 0.00000 0.00019 0.00019 2.08386 R35 2.92482 0.00003 0.00000 0.00086 0.00086 2.92568 R36 2.90675 0.00000 0.00000 -0.00000 -0.00000 2.90675 R37 2.90944 0.00002 0.00000 0.00007 0.00007 2.90951 R38 2.91406 0.00002 0.00000 -0.00024 -0.00024 2.91382 R39 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 R40 2.90858 0.00001 0.00000 -0.00001 -0.00001 2.90856 R41 2.90916 -0.00001 0.00000 -0.00007 -0.00007 2.90909 R42 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 R43 2.09020 -0.00000 0.00000 -0.00002 -0.00002 2.09017 R44 2.90859 0.00001 0.00000 0.00000 0.00000 2.90859 R45 2.08434 0.00001 0.00000 -0.00001 -0.00001 2.08433 R46 2.08696 0.00001 0.00000 0.00004 0.00004 2.08700 R47 2.90960 0.00000 0.00000 -0.00014 -0.00014 2.90946 R48 2.08790 0.00000 0.00000 -0.00002 -0.00002 2.08788 R49 2.90945 -0.00000 0.00000 0.00002 0.00002 2.90947 R50 2.09030 0.00000 0.00000 -0.00001 -0.00001 2.09029 R51 2.09038 -0.00000 0.00000 -0.00002 -0.00002 2.09036 R52 2.90889 0.00000 0.00000 0.00002 0.00002 2.90891 R53 2.07930 -0.00002 0.00000 -0.00015 -0.00015 2.07914 R54 2.08436 -0.00001 0.00000 -0.00012 -0.00012 2.08424 R55 2.90477 -0.00001 0.00000 0.00009 0.00009 2.90486 R56 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09045 R57 2.09039 -0.00000 0.00000 -0.00003 -0.00003 2.09037 R58 2.90859 -0.00000 0.00000 0.00002 0.00002 2.90861 R59 2.08853 0.00000 0.00000 -0.00003 -0.00003 2.08850 R60 2.08401 0.00000 0.00000 0.00031 0.00031 2.08432 R61 2.09003 -0.00000 0.00000 0.00013 0.00013 2.09016 R62 2.90622 -0.00001 0.00000 0.00032 0.00032 2.90654 R63 2.91318 0.00004 0.00000 0.00001 0.00002 2.91319 R64 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08745 R65 2.91066 -0.00000 0.00000 -0.00003 -0.00003 2.91064 R66 2.90852 -0.00000 0.00000 0.00004 0.00004 2.90856 R67 2.90814 0.00003 0.00000 0.00035 0.00035 2.90850 R68 2.93421 0.00001 0.00000 -0.00021 -0.00021 2.93400 R69 2.08434 0.00001 0.00000 -0.00004 -0.00004 2.08430 R70 2.08502 -0.00001 0.00000 0.00002 0.00002 2.08504 R71 2.90714 0.00000 0.00000 -0.00017 -0.00017 2.90698 R72 2.08981 -0.00000 0.00000 0.00002 0.00002 2.08983 R73 2.09018 -0.00000 0.00000 0.00003 0.00003 2.09021 R74 2.91066 -0.00000 0.00000 -0.00010 -0.00010 2.91057 R75 2.08762 0.00000 0.00000 0.00005 0.00005 2.08767 R76 2.90837 0.00001 0.00000 -0.00008 -0.00008 2.90829 R77 2.08964 -0.00000 0.00000 0.00002 0.00002 2.08966 R78 2.08980 0.00000 0.00000 0.00003 0.00003 2.08983 R79 2.90880 0.00001 0.00000 -0.00003 -0.00003 2.90877 R80 2.08979 0.00000 0.00000 -0.00000 -0.00000 2.08979 R81 2.08979 0.00000 0.00000 0.00002 0.00002 2.08981 R82 2.90862 0.00001 0.00000 0.00001 0.00001 2.90862 R83 2.09073 0.00000 0.00000 0.00004 0.00004 2.09077 R84 2.08686 -0.00000 0.00000 -0.00005 -0.00005 2.08681 R85 2.90796 0.00001 0.00000 -0.00006 -0.00006 2.90790 R86 2.08787 0.00000 0.00000 0.00003 0.00003 2.08790 R87 2.90305 0.00001 0.00000 -0.00026 -0.00025 2.90280 R88 2.08329 -0.00000 0.00000 -0.00008 -0.00008 2.08321 R89 2.08248 0.00004 0.00000 0.00003 0.00003 2.08250 R90 2.08576 -0.00000 0.00000 0.00007 0.00007 2.08583 R91 2.08286 -0.00000 0.00000 0.00001 0.00001 2.08287 R92 2.92220 -0.00001 0.00000 0.00011 0.00010 2.92230 R93 2.08309 0.00000 0.00000 -0.00001 -0.00001 2.08308 R94 2.08180 -0.00000 0.00000 -0.00002 -0.00002 2.08177 R95 2.08247 0.00000 0.00000 -0.00001 -0.00001 2.08246 R96 2.08340 -0.00000 0.00000 -0.00002 -0.00002 2.08338 R97 2.91957 0.00001 0.00000 0.00002 0.00002 2.91959 R98 2.91768 -0.00000 0.00000 0.00023 0.00023 2.91790 R99 2.91853 0.00001 0.00000 -0.00024 -0.00024 2.91829 R100 2.08834 -0.00000 0.00000 -0.00004 -0.00004 2.08830 R101 2.08603 -0.00000 0.00000 -0.00000 -0.00000 2.08603 R102 2.08608 0.00000 0.00000 -0.00002 -0.00002 2.08607 R103 2.08827 0.00000 0.00000 0.00001 0.00001 2.08828 R104 2.08608 0.00000 0.00000 -0.00002 -0.00002 2.08606 R105 2.08605 0.00000 0.00000 -0.00004 -0.00004 2.08601 R106 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 R107 2.08581 -0.00000 0.00000 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-0.00000 0.00000 0.00092 0.00095 -1.04377 D386 1.05285 -0.00000 0.00000 0.00097 0.00100 1.05385 D387 -1.05126 0.00000 0.00000 0.00004 0.00003 -1.05123 D388 1.04152 0.00000 0.00000 0.00007 0.00005 1.04158 D389 3.13909 0.00000 0.00000 0.00012 0.00010 3.13920 D390 1.05214 -0.00000 0.00000 -0.00012 -0.00014 1.05200 D391 -3.13827 -0.00000 0.00000 -0.00010 -0.00011 -3.13838 D392 -1.04070 -0.00000 0.00000 -0.00005 -0.00006 -1.04076 D393 -1.05961 0.00001 0.00000 0.00097 0.00095 -1.05865 D394 1.03396 0.00000 0.00000 0.00097 0.00096 1.03492 D395 3.12823 0.00000 0.00000 0.00126 0.00125 3.12948 D396 -3.14019 -0.00000 0.00000 -0.00020 -0.00022 -3.14041 D397 -1.04662 -0.00001 0.00000 -0.00020 -0.00022 -1.04684 D398 1.04765 -0.00000 0.00000 0.00009 0.00007 1.04772 D399 1.03870 0.00001 0.00000 0.00030 0.00033 1.03903 D400 3.13227 0.00000 0.00000 0.00030 0.00034 3.13260 D401 -1.05665 0.00000 0.00000 0.00059 0.00063 -1.05602 D402 -1.67613 0.00001 0.00000 -0.01199 -0.01199 -1.68812 D403 2.52952 0.00001 0.00000 -0.01219 -0.01218 2.51734 D404 0.38894 0.00001 0.00000 -0.01212 -0.01212 0.37681 D405 1.36011 -0.00000 0.00000 0.00195 0.00195 1.36206 D406 -0.71743 0.00000 0.00000 0.00176 0.00176 -0.71567 D407 -2.85802 -0.00000 0.00000 0.00182 0.00182 -2.85619 D408 1.66368 -0.00000 0.00000 0.01510 0.01510 1.67878 D409 -0.39168 0.00000 0.00000 0.01508 0.01508 -0.37660 D410 -2.53396 -0.00000 0.00000 0.01489 0.01489 -2.51907 D411 -1.38186 0.00000 0.00000 0.00242 0.00242 -1.37944 D412 2.84596 0.00001 0.00000 0.00240 0.00240 2.84836 D413 0.70368 0.00000 0.00000 0.00221 0.00221 0.70589 D414 2.55310 -0.00000 0.00000 -0.00513 -0.00513 2.54798 D415 -1.63697 -0.00000 0.00000 -0.00518 -0.00518 -1.64215 D416 0.43089 -0.00001 0.00000 -0.00481 -0.00480 0.42609 D417 0.49605 0.00000 0.00000 -0.00514 -0.00514 0.49091 D418 2.58916 0.00000 0.00000 -0.00519 -0.00519 2.58396 D419 -1.62616 -0.00000 0.00000 -0.00482 -0.00481 -1.63098 D420 -1.67391 -0.00000 0.00000 -0.00510 -0.00510 -1.67901 D421 0.41920 -0.00000 0.00000 -0.00516 -0.00515 0.41405 D422 2.48707 -0.00000 0.00000 -0.00478 -0.00478 2.48229 D423 -0.39876 0.00000 0.00000 -0.00501 -0.00501 -0.40377 D424 -2.51837 0.00000 0.00000 -0.00550 -0.00550 -2.52387 D425 1.67386 0.00000 0.00000 -0.00557 -0.00557 1.66830 D426 1.66399 0.00000 0.00000 -0.00515 -0.00515 1.65884 D427 -0.45563 0.00000 0.00000 -0.00564 -0.00564 -0.46126 D428 -2.54658 0.00000 0.00000 -0.00571 -0.00571 -2.55229 D429 -2.46343 0.00000 0.00000 -0.00503 -0.00503 -2.46846 D430 1.70015 0.00000 0.00000 -0.00552 -0.00552 1.69463 D431 -0.39080 0.00000 0.00000 -0.00559 -0.00559 -0.39640 D432 -0.01867 0.00000 0.00000 0.00579 0.00579 -0.01288 D433 2.08600 0.00000 0.00000 0.00636 0.00636 2.09236 D434 -2.09053 0.00000 0.00000 0.00665 0.00665 -2.08388 D435 -2.12713 -0.00000 0.00000 0.00620 0.00620 -2.12093 D436 -0.02246 0.00000 0.00000 0.00677 0.00677 -0.01569 D437 2.08420 0.00000 0.00000 0.00705 0.00706 2.09125 D438 2.04614 -0.00000 0.00000 0.00641 0.00641 2.05255 D439 -2.13238 0.00000 0.00000 0.00699 0.00699 -2.12539 D440 -0.02572 0.00000 0.00000 0.00727 0.00727 -0.01845 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.394637 0.001800 NO RMS Displacement 0.051527 0.001200 NO Predicted change in Energy=-3.190035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.472365 1.139564 0.650081 2 1 0 0.878661 0.007434 0.045168 3 8 0 -0.772577 0.981448 0.929191 4 3 0 -2.109429 -0.264591 0.232877 5 8 0 -0.669615 -1.376763 -0.488714 6 6 0 0.527645 -1.360785 -0.073368 7 8 0 -3.532303 -1.563851 -0.714106 8 8 0 -2.712529 -0.961857 2.069973 9 6 0 -4.839237 -1.761391 -0.179457 10 1 0 -5.585799 -1.263033 -0.828226 11 1 0 -4.857167 -1.287393 0.811866 12 6 0 -3.231276 -2.668310 -1.559061 13 1 0 -3.728194 -2.537517 -2.543781 14 1 0 -2.141392 -2.680614 -1.692442 15 6 0 -2.367245 -0.189086 3.224220 16 1 0 -2.151845 0.832077 2.882881 17 1 0 -3.217804 -0.183199 3.936371 18 6 0 -2.292095 -2.326992 2.250352 19 1 0 -1.686358 -2.599677 1.372398 20 1 0 -3.181935 -2.980287 2.283515 21 6 0 1.420967 1.086140 1.783036 22 6 0 2.180161 0.959650 2.724036 23 6 0 0.478539 3.601457 0.173305 24 1 0 1.100047 3.777583 1.070691 25 1 0 -0.575787 3.603728 0.496432 26 6 0 0.813627 2.212299 -0.422426 27 6 0 0.726783 4.707645 -0.866280 28 1 0 0.479849 5.688864 -0.421834 29 6 0 2.206815 4.688604 -1.288305 30 1 0 2.852091 4.884472 -0.411775 31 1 0 2.403632 5.490102 -2.024689 32 6 0 2.292552 2.214692 -0.850546 33 1 0 2.561128 1.233215 -1.276150 34 1 0 2.938982 2.371477 0.031063 35 6 0 2.547799 3.316066 -1.895658 36 1 0 3.611640 3.296059 -2.193231 37 6 0 1.661279 3.067068 -3.129564 38 1 0 1.853250 3.840163 -3.897027 39 1 0 1.910733 2.089034 -3.582156 40 6 0 -0.073404 1.991055 -1.664103 41 1 0 -1.128614 1.986052 -1.352616 42 1 0 0.136599 0.996998 -2.093303 43 6 0 -0.160761 4.459941 -2.099463 44 1 0 -1.227633 4.486483 -1.808259 45 1 0 -0.005465 5.260996 -2.846334 46 6 0 0.180443 3.088776 -2.709810 47 1 0 -0.458900 2.907392 -3.592863 48 6 0 3.038994 -1.634421 -0.295736 49 1 0 3.195385 -0.542825 -0.273029 50 1 0 3.065145 -1.980209 0.754564 51 6 0 4.160172 -2.312105 -1.101573 52 1 0 5.137602 -2.057586 -0.654293 53 6 0 1.663120 -1.957755 -0.911322 54 6 0 1.630037 -1.489134 -2.376981 55 1 0 1.754109 -0.393977 -2.419072 56 1 0 0.642552 -1.719071 -2.812175 57 6 0 4.112927 -1.814802 -2.558557 58 1 0 4.930531 -2.275753 -3.143400 59 1 0 4.267361 -0.719961 -2.588774 60 6 0 2.750128 -2.169855 -3.182214 61 1 0 2.717119 -1.813686 -4.227448 62 6 0 2.551618 -3.695651 -3.149506 63 1 0 1.581434 -3.959928 -3.609607 64 1 0 3.340965 -4.195460 -3.741214 65 6 0 3.959697 -3.837871 -1.073089 66 1 0 4.008944 -4.205688 -0.031342 67 1 0 4.769575 -4.339261 -1.634941 68 6 0 1.474975 -3.498781 -0.890630 69 1 0 1.479532 -3.857417 0.156011 70 1 0 0.487662 -3.747946 -1.317934 71 6 0 2.594179 -4.187203 -1.691471 72 1 0 2.441755 -5.281134 -1.662947 73 1 0 0.696656 -1.538864 1.023365 74 6 0 -1.148388 -0.891765 3.809820 75 6 0 -1.489476 -2.369102 3.563409 76 6 0 -5.068181 -3.294099 -0.142856 77 6 0 -3.801149 -3.875228 -0.812426 78 1 0 -5.977344 -3.565048 -0.704212 79 1 0 -5.192877 -3.666034 0.886559 80 1 0 -4.017928 -4.725627 -1.478917 81 1 0 -3.078319 -4.212233 -0.051245 82 1 0 -0.984078 -0.656577 4.874219 83 1 0 -0.253325 -0.591997 3.241107 84 1 0 -2.111428 -2.762223 4.386176 85 1 0 -0.595285 -3.008293 3.481438 86 6 0 3.113399 0.773764 3.848184 87 6 0 4.404374 0.108420 3.321240 88 1 0 5.119694 -0.045140 4.149458 89 1 0 4.181832 -0.871926 2.865230 90 1 0 4.887294 0.740518 2.555843 91 6 0 3.451934 2.144958 4.472224 92 1 0 4.156213 2.016112 5.313988 93 1 0 3.919344 2.811346 3.726546 94 1 0 2.541107 2.638692 4.853207 95 6 0 2.457688 -0.134518 4.911154 96 1 0 1.531639 0.321230 5.301176 97 1 0 2.199137 -1.118009 4.482225 98 1 0 3.152301 -0.292974 5.755879 99 8 0 -3.343356 1.231588 -0.411833 100 6 0 -4.043044 1.381960 -1.640265 101 1 0 -3.451231 2.027198 -2.321084 102 6 0 -3.559683 2.434190 0.316679 103 1 0 -2.888242 3.224669 -0.071615 104 1 0 -3.301416 2.245199 1.367295 105 6 0 -5.372694 2.056373 -1.259357 106 1 0 -5.720447 2.742936 -2.047573 107 1 0 -6.157752 1.299269 -1.102156 108 6 0 -5.039046 2.785959 0.070746 109 1 0 -5.188824 3.875552 0.007330 110 1 0 -5.669721 2.408254 0.891552 111 1 0 -4.144290 0.384339 -2.087394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0720767 0.0611990 0.0543178 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6635.1330587103 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6634.8708216477 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71016 LenP2D= 175283. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999868 0.013618 0.004631 0.007560 Ang= 1.86 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105672675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.42D-14 for 5927. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 5934 5127. Iteration 1 A^-1*A deviation from unit magnitude is 1.43D-14 for 5927. Iteration 1 A^-1*A deviation from orthogonality is 4.77D-15 for 5931 4013. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79197526 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71016 LenP2D= 175283. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000010648 0.000658229 0.000323795 2 1 -0.000115855 -0.000200785 -0.000222435 3 8 0.000146538 0.000044906 0.000077689 4 3 -0.000004861 -0.000061079 0.000037819 5 8 0.000343428 0.000103352 -0.000034068 6 6 -0.000290242 -0.000427187 -0.000026910 7 8 -0.000007632 0.000005193 -0.000017509 8 8 -0.000001562 -0.000006185 -0.000001448 9 6 0.000017909 0.000008263 0.000017712 10 1 -0.000002285 -0.000008256 0.000000153 11 1 0.000022148 -0.000019022 0.000021511 12 6 -0.000007125 0.000007533 -0.000010820 13 1 -0.000003578 -0.000001784 0.000000721 14 1 -0.000036740 0.000015162 0.000002417 15 6 -0.000010699 -0.000023023 0.000000640 16 1 -0.000003565 -0.000036028 -0.000018480 17 1 0.000003432 -0.000001081 0.000006833 18 6 0.000044075 -0.000005328 0.000034837 19 1 0.000024913 0.000002076 0.000027478 20 1 -0.000000174 0.000002384 0.000002699 21 6 -0.000048051 -0.000106890 -0.000045892 22 6 -0.000060607 0.000009551 -0.000037565 23 6 0.000012571 0.000018862 0.000003789 24 1 -0.000004758 0.000006788 -0.000001170 25 1 0.000001386 -0.000021262 -0.000012647 26 6 -0.000033972 -0.000038301 -0.000044112 27 6 -0.000001299 0.000001131 0.000008147 28 1 0.000002507 0.000000098 0.000002334 29 6 0.000004282 -0.000000274 0.000001345 30 1 0.000001090 0.000000894 0.000000856 31 1 0.000002433 0.000002775 0.000000989 32 6 -0.000009685 0.000011507 -0.000011440 33 1 -0.000001373 0.000004806 -0.000000008 34 1 0.000013506 -0.000009724 0.000006105 35 6 0.000005637 0.000002999 -0.000001086 36 1 0.000001031 0.000001728 -0.000001219 37 6 0.000002331 0.000001712 -0.000001560 38 1 0.000003249 0.000001880 0.000001029 39 1 -0.000000009 0.000004725 -0.000001515 40 6 0.000002906 0.000025177 0.000004092 41 1 0.000001131 0.000010951 -0.000010067 42 1 0.000000492 -0.000057832 0.000054336 43 6 0.000003826 -0.000003679 0.000004200 44 1 -0.000000566 0.000001775 0.000003264 45 1 0.000002372 0.000001787 0.000001467 46 6 0.000001056 -0.000000742 -0.000003786 47 1 0.000002402 0.000001892 0.000000088 48 6 0.000000757 0.000009242 0.000015083 49 1 -0.000011704 -0.000006657 0.000027666 50 1 0.000004750 0.000001652 -0.000049778 51 6 -0.000001715 -0.000000083 0.000004947 52 1 0.000002565 -0.000001902 -0.000009392 53 6 0.000001171 -0.000014872 -0.000002777 54 6 -0.000004687 0.000004492 -0.000009420 55 1 -0.000000544 0.000006509 -0.000005053 56 1 0.000003868 -0.000016308 -0.000012130 57 6 -0.000002417 0.000000730 0.000001935 58 1 -0.000000011 0.000002096 -0.000003106 59 1 0.000001986 0.000002136 -0.000002065 60 6 -0.000001627 0.000005348 -0.000001905 61 1 -0.000000095 0.000002360 -0.000003084 62 6 -0.000001776 0.000011658 -0.000003204 63 1 0.000001275 0.000002213 -0.000001715 64 1 -0.000000636 0.000003239 -0.000003086 65 6 -0.000001485 0.000001562 -0.000005588 66 1 0.000000477 0.000000687 -0.000003041 67 1 -0.000001730 0.000001802 -0.000002600 68 6 -0.000000190 -0.000001945 -0.000010839 69 1 -0.000000853 -0.000002018 -0.000002394 70 1 -0.000028110 -0.000016758 -0.000005391 71 6 -0.000001835 -0.000000620 0.000004297 72 1 -0.000000654 0.000000807 -0.000003312 73 1 0.000039539 0.000012517 0.000071366 74 6 -0.000007395 0.000021486 -0.000016142 75 6 -0.000002074 0.000002350 0.000004423 76 6 -0.000002927 0.000004378 -0.000000507 77 6 0.000000563 0.000004873 0.000008981 78 1 -0.000001773 -0.000002027 0.000000788 79 1 0.000001551 0.000002043 -0.000000200 80 1 -0.000000384 0.000001161 -0.000001167 81 1 -0.000001267 -0.000006707 -0.000005252 82 1 0.000016463 -0.000006164 0.000003018 83 1 -0.000009059 -0.000005199 -0.000001913 84 1 -0.000001742 -0.000005070 0.000000417 85 1 -0.000006511 0.000003593 -0.000003031 86 6 0.000040660 -0.000013140 0.000026274 87 6 0.000003407 0.000011919 0.000011825 88 1 0.000003280 0.000003328 0.000001251 89 1 -0.000018279 0.000032877 0.000015135 90 1 -0.000000651 0.000001885 -0.000014680 91 6 0.000005398 0.000009779 0.000000902 92 1 -0.000012812 -0.000001769 0.000005848 93 1 0.000000341 -0.000007911 0.000005002 94 1 -0.000005734 -0.000011852 0.000002237 95 6 0.000008486 0.000009657 -0.000002125 96 1 -0.000035627 -0.000008273 -0.000003988 97 1 0.000018010 0.000006765 0.000010527 98 1 0.000003837 -0.000011012 -0.000000112 99 8 -0.000061271 0.000038730 -0.000216979 100 6 0.000015541 -0.000009563 -0.000018079 101 1 0.000002106 0.000008467 0.000009595 102 6 -0.000006799 0.000023311 0.000014998 103 1 0.000009081 -0.000012519 0.000005108 104 1 0.000022466 0.000001242 -0.000000093 105 6 0.000004568 -0.000011304 0.000007787 106 1 0.000000150 -0.000004541 0.000002087 107 1 -0.000000850 -0.000000800 0.000005358 108 6 -0.000001461 -0.000005434 0.000010128 109 1 -0.000003728 -0.000001390 0.000003147 110 1 0.000001526 -0.000000325 0.000001466 111 1 0.000015229 -0.000000408 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658229 RMS 0.000059960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518402 RMS 0.000032754 Search for a saddle point. Step number 3 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01849 -0.00005 0.00015 0.00024 0.00044 Eigenvalues --- 0.00055 0.00078 0.00165 0.00170 0.00257 Eigenvalues --- 0.00321 0.00333 0.00367 0.00385 0.00392 Eigenvalues --- 0.00416 0.00455 0.00519 0.00541 0.00604 Eigenvalues --- 0.00619 0.00745 0.00828 0.00874 0.00893 Eigenvalues --- 0.00907 0.00921 0.00939 0.00959 0.01004 Eigenvalues --- 0.01025 0.01067 0.01074 0.01081 0.01085 Eigenvalues --- 0.01107 0.01270 0.01359 0.01489 0.01614 Eigenvalues --- 0.01903 0.02031 0.02070 0.02096 0.02126 Eigenvalues --- 0.02147 0.02158 0.02176 0.02253 0.02391 Eigenvalues --- 0.02550 0.02802 0.02894 0.03157 0.03158 Eigenvalues --- 0.03227 0.03308 0.03348 0.03421 0.03438 Eigenvalues --- 0.03544 0.03595 0.03639 0.03679 0.03816 Eigenvalues --- 0.03834 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03892 0.03926 0.03962 0.03968 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04020 0.04028 Eigenvalues --- 0.04033 0.04098 0.04132 0.04135 0.04149 Eigenvalues --- 0.04177 0.04200 0.04220 0.04347 0.04399 Eigenvalues --- 0.04433 0.04474 0.04502 0.04510 0.04515 Eigenvalues --- 0.04517 0.04548 0.04609 0.04614 0.04627 Eigenvalues --- 0.04629 0.04636 0.04652 0.04708 0.04920 Eigenvalues --- 0.05056 0.05070 0.05119 0.05136 0.05160 Eigenvalues --- 0.05177 0.05222 0.05273 0.05332 0.05407 Eigenvalues --- 0.05447 0.05607 0.05632 0.05800 0.05825 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06017 Eigenvalues --- 0.06061 0.06066 0.06087 0.06139 0.06208 Eigenvalues --- 0.06252 0.06267 0.06295 0.06396 0.06680 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07091 0.07098 Eigenvalues --- 0.07100 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07656 0.07721 0.07726 0.07742 0.07753 Eigenvalues --- 0.07792 0.07875 0.07908 0.07971 0.07982 Eigenvalues --- 0.08068 0.08095 0.08112 0.08144 0.08163 Eigenvalues --- 0.08232 0.08254 0.08279 0.08292 0.08338 Eigenvalues --- 0.08397 0.08518 0.08700 0.08856 0.08929 Eigenvalues --- 0.09018 0.09026 0.09304 0.09314 0.09385 Eigenvalues --- 0.09397 0.09856 0.09861 0.10028 0.10089 Eigenvalues --- 0.10187 0.10282 0.10416 0.11248 0.11463 Eigenvalues --- 0.12126 0.12129 0.12551 0.12685 0.14170 Eigenvalues --- 0.14296 0.14864 0.14875 0.15497 0.15972 Eigenvalues --- 0.17055 0.17210 0.17365 0.17455 0.17594 Eigenvalues --- 0.17855 0.18290 0.18912 0.19524 0.20673 Eigenvalues --- 0.20794 0.20936 0.21003 0.21149 0.21152 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22502 Eigenvalues --- 0.22671 0.22762 0.22941 0.23217 0.23282 Eigenvalues --- 0.24207 0.24355 0.24459 0.24478 0.24526 Eigenvalues --- 0.24572 0.24580 0.24650 0.24868 0.24925 Eigenvalues --- 0.26082 0.26801 0.26847 0.26901 0.26948 Eigenvalues --- 0.27123 0.27153 0.27536 0.27599 0.27785 Eigenvalues --- 0.27915 0.27976 0.28172 0.28229 0.28863 Eigenvalues --- 0.29249 0.29409 0.29828 0.30086 0.30302 Eigenvalues --- 0.30493 0.30745 0.30841 0.31214 0.31342 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32518 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33105 Eigenvalues --- 0.33114 0.33187 0.33204 0.33221 0.33259 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33438 Eigenvalues --- 0.33485 0.33488 0.33507 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33860 Eigenvalues --- 0.33880 0.33915 0.33938 0.34011 0.34096 Eigenvalues --- 0.34314 0.34495 0.34726 0.34836 0.35110 Eigenvalues --- 0.35196 0.35341 0.35406 0.35680 0.51582 Eigenvalues --- 0.62404 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 D62 R7 D65 1 -0.56051 0.55661 -0.12240 -0.11874 -0.11790 D75 D73 D66 R6 D23 1 -0.11688 0.11678 0.11671 0.11440 -0.11246 RFO step: Lambda0=1.402729367D-06 Lambda=-8.57129290D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10391938 RMS(Int)= 0.02327535 Iteration 2 RMS(Cart)= 0.08531327 RMS(Int)= 0.00513277 Iteration 3 RMS(Cart)= 0.01238064 RMS(Int)= 0.00022233 Iteration 4 RMS(Cart)= 0.00017389 RMS(Int)= 0.00021349 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00021349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54427 -0.00052 0.00000 0.02604 0.02626 2.57054 R2 2.42944 -0.00021 0.00000 -0.00784 -0.00794 2.42151 R3 2.79417 -0.00005 0.00000 -0.00098 -0.00098 2.79319 R4 2.93820 0.00002 0.00000 -0.00140 -0.00140 2.93680 R5 2.67867 -0.00025 0.00000 -0.02693 -0.02664 2.65204 R6 3.69568 -0.00019 0.00000 0.00106 0.00083 3.69651 R7 3.69860 -0.00005 0.00000 0.00224 0.00246 3.70106 R8 4.05716 -0.00001 0.00000 -0.03627 -0.03595 4.02121 R9 3.88422 -0.00007 0.00000 -0.00377 -0.00377 3.88044 R10 3.86207 -0.00007 0.00000 0.00325 0.00325 3.86532 R11 2.39496 -0.00026 0.00000 0.00403 0.00410 2.39906 R12 4.35668 0.00004 0.00000 -0.00157 -0.00187 4.35480 R13 2.89557 -0.00008 0.00000 0.00244 0.00244 2.89801 R14 2.12382 -0.00006 0.00000 0.00110 0.00110 2.12492 R15 2.69440 -0.00005 0.00000 0.00129 0.00146 2.69586 R16 2.68873 0.00000 0.00000 0.00110 0.00109 2.68982 R17 2.70481 0.00003 0.00000 -0.00238 -0.00236 2.70245 R18 2.72074 0.00001 0.00000 -0.00072 -0.00074 2.72001 R19 2.09292 0.00001 0.00000 0.00004 0.00004 2.09297 R20 2.07674 -0.00001 0.00000 -0.00067 -0.00067 2.07607 R21 2.92935 0.00000 0.00000 -0.00057 -0.00058 2.92876 R22 2.09896 0.00000 0.00000 -0.00031 -0.00031 2.09865 R23 2.07508 0.00001 0.00000 -0.00026 -0.00074 2.07433 R24 2.89003 -0.00000 0.00000 -0.00041 -0.00047 2.88956 R25 2.07499 0.00003 0.00000 0.00101 0.00101 2.07599 R26 2.09636 -0.00001 0.00000 0.00022 0.00022 2.09658 R27 2.87977 0.00002 0.00000 -0.00012 -0.00010 2.87967 R28 2.08048 0.00004 0.00000 -0.00021 -0.00021 2.08028 R29 2.08702 0.00000 0.00000 0.00062 0.00062 2.08765 R30 2.90925 -0.00000 0.00000 0.00207 0.00205 2.91130 R31 2.29728 -0.00004 0.00000 0.00024 0.00024 2.29753 R32 2.78322 -0.00003 0.00000 0.00019 0.00019 2.78341 R33 2.08949 -0.00000 0.00000 -0.00029 -0.00029 2.08919 R34 2.08386 0.00000 0.00000 0.00029 0.00029 2.08415 R35 2.92568 0.00000 0.00000 0.00101 0.00101 2.92669 R36 2.90675 0.00002 0.00000 0.00010 0.00010 2.90685 R37 2.90951 -0.00000 0.00000 0.00005 0.00005 2.90956 R38 2.91382 0.00004 0.00000 0.00014 0.00014 2.91396 R39 2.08838 -0.00000 0.00000 -0.00005 -0.00005 2.08833 R40 2.90856 0.00001 0.00000 0.00005 0.00005 2.90861 R41 2.90909 -0.00000 0.00000 -0.00019 -0.00019 2.90890 R42 2.08988 -0.00000 0.00000 -0.00002 -0.00002 2.08986 R43 2.09017 -0.00000 0.00000 -0.00005 -0.00005 2.09012 R44 2.90859 -0.00001 0.00000 -0.00012 -0.00012 2.90847 R45 2.08433 0.00000 0.00000 -0.00021 -0.00021 2.08412 R46 2.08700 0.00000 0.00000 0.00010 0.00010 2.08710 R47 2.90946 -0.00001 0.00000 -0.00028 -0.00028 2.90918 R48 2.08788 0.00000 0.00000 -0.00004 -0.00004 2.08784 R49 2.90947 -0.00000 0.00000 -0.00002 -0.00002 2.90945 R50 2.09029 -0.00000 0.00000 -0.00004 -0.00004 2.09025 R51 2.09036 0.00000 0.00000 -0.00001 -0.00001 2.09035 R52 2.90891 0.00000 0.00000 0.00030 0.00030 2.90921 R53 2.07914 0.00000 0.00000 0.00102 0.00102 2.08016 R54 2.08424 -0.00003 0.00000 -0.00048 -0.00048 2.08376 R55 2.90486 -0.00001 0.00000 0.00033 0.00033 2.90519 R56 2.09045 0.00000 0.00000 0.00005 0.00005 2.09050 R57 2.09037 -0.00000 0.00000 -0.00005 -0.00005 2.09032 R58 2.90861 -0.00001 0.00000 -0.00034 -0.00034 2.90826 R59 2.08850 -0.00000 0.00000 -0.00011 -0.00011 2.08840 R60 2.08432 0.00000 0.00000 0.00086 0.00086 2.08518 R61 2.09016 0.00005 0.00000 0.00035 0.00035 2.09052 R62 2.90654 -0.00001 0.00000 0.00040 0.00040 2.90694 R63 2.91319 -0.00001 0.00000 -0.00118 -0.00118 2.91202 R64 2.08745 0.00001 0.00000 0.00003 0.00003 2.08748 R65 2.91064 -0.00001 0.00000 -0.00002 -0.00002 2.91061 R66 2.90856 0.00001 0.00000 0.00017 0.00017 2.90873 R67 2.90850 -0.00002 0.00000 -0.00020 -0.00020 2.90830 R68 2.93400 -0.00003 0.00000 -0.00060 -0.00060 2.93340 R69 2.08430 -0.00001 0.00000 0.00030 0.00030 2.08460 R70 2.08504 -0.00001 0.00000 -0.00033 -0.00033 2.08471 R71 2.90698 0.00001 0.00000 0.00033 0.00033 2.90731 R72 2.08983 -0.00000 0.00000 0.00003 0.00003 2.08986 R73 2.09021 -0.00000 0.00000 0.00001 0.00001 2.09022 R74 2.91057 -0.00000 0.00000 -0.00004 -0.00004 2.91053 R75 2.08767 -0.00000 0.00000 0.00002 0.00002 2.08769 R76 2.90829 0.00001 0.00000 0.00024 0.00024 2.90854 R77 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 R78 2.08983 -0.00000 0.00000 0.00005 0.00005 2.08988 R79 2.90877 -0.00001 0.00000 -0.00015 -0.00015 2.90862 R80 2.08979 0.00000 0.00000 0.00006 0.00006 2.08985 R81 2.08981 -0.00000 0.00000 0.00003 0.00003 2.08984 R82 2.90862 0.00001 0.00000 0.00013 0.00013 2.90875 R83 2.09077 0.00000 0.00000 0.00019 0.00019 2.09096 R84 2.08681 0.00002 0.00000 0.00005 0.00005 2.08686 R85 2.90790 -0.00001 0.00000 -0.00086 -0.00086 2.90704 R86 2.08790 0.00000 0.00000 0.00009 0.00009 2.08799 R87 2.90280 0.00001 0.00000 0.00088 0.00088 2.90368 R88 2.08321 0.00000 0.00000 -0.00046 -0.00046 2.08275 R89 2.08250 -0.00001 0.00000 -0.00097 -0.00097 2.08154 R90 2.08583 -0.00000 0.00000 -0.00022 -0.00022 2.08560 R91 2.08287 -0.00000 0.00000 0.00001 0.00001 2.08288 R92 2.92230 -0.00001 0.00000 -0.00020 -0.00037 2.92193 R93 2.08308 0.00000 0.00000 0.00001 0.00001 2.08310 R94 2.08177 0.00000 0.00000 -0.00006 -0.00006 2.08172 R95 2.08246 0.00000 0.00000 -0.00001 -0.00001 2.08245 R96 2.08338 0.00000 0.00000 -0.00023 -0.00023 2.08314 R97 2.91959 0.00001 0.00000 0.00007 0.00007 2.91966 R98 2.91790 0.00000 0.00000 0.00069 0.00069 2.91859 R99 2.91829 -0.00000 0.00000 -0.00081 -0.00081 2.91747 R100 2.08830 0.00000 0.00000 -0.00006 -0.00006 2.08824 R101 2.08603 0.00004 0.00000 -0.00005 -0.00005 2.08598 R102 2.08607 -0.00001 0.00000 -0.00024 -0.00024 2.08582 R103 2.08828 -0.00001 0.00000 -0.00011 -0.00011 2.08816 R104 2.08606 0.00001 0.00000 0.00004 0.00004 2.08610 R105 2.08601 0.00001 0.00000 -0.00000 -0.00000 2.08601 R106 2.08504 0.00003 0.00000 0.00055 0.00055 2.08559 R107 2.08563 0.00001 0.00000 -0.00062 -0.00062 2.08501 R108 2.08826 0.00000 0.00000 -0.00006 -0.00006 2.08820 R109 2.68662 -0.00002 0.00000 0.00088 0.00087 2.68748 R110 2.68832 -0.00002 0.00000 -0.00124 -0.00120 2.68712 R111 2.09588 0.00000 0.00000 0.00015 0.00015 2.09604 R112 2.90790 -0.00001 0.00000 0.00003 0.00010 2.90801 R113 2.07476 -0.00000 0.00000 -0.00045 -0.00045 2.07432 R114 2.09279 0.00002 0.00000 0.00040 0.00040 2.09319 R115 2.07544 0.00001 0.00000 -0.00052 -0.00052 2.07492 R116 2.91088 0.00001 0.00000 -0.00012 -0.00021 2.91067 R117 2.08178 0.00000 0.00000 0.00009 0.00009 2.08187 R118 2.08233 -0.00000 0.00000 0.00015 0.00015 2.08249 R119 2.93534 0.00000 0.00000 0.00043 0.00041 2.93575 R120 2.08185 0.00000 0.00000 0.00006 0.00006 2.08190 R121 2.08225 -0.00000 0.00000 0.00009 0.00009 2.08234 A1 1.86121 0.00005 0.00000 -0.00380 -0.00378 1.85744 A2 1.69137 0.00001 0.00000 0.00554 0.00554 1.69691 A3 1.77624 -0.00001 0.00000 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A41 1.81711 -0.00000 0.00000 0.00024 0.00063 1.81774 A42 1.91524 0.00002 0.00000 0.00270 0.00290 1.91814 A43 1.93804 0.00000 0.00000 0.00069 0.00065 1.93869 A44 2.00458 -0.00002 0.00000 -0.00292 -0.00301 2.00157 A45 2.16985 -0.00001 0.00000 -0.00001 -0.00119 2.16866 A46 1.87417 0.00003 0.00000 0.00253 0.00255 1.87672 A47 1.91303 -0.00001 0.00000 0.00053 0.00054 1.91357 A48 1.82749 -0.00003 0.00000 0.00064 0.00059 1.82808 A49 1.92307 -0.00001 0.00000 -0.00386 -0.00387 1.91920 A50 1.97293 -0.00000 0.00000 -0.00032 -0.00030 1.97263 A51 1.94873 0.00002 0.00000 0.00087 0.00087 1.94960 A52 1.87088 0.00000 0.00000 -0.00240 -0.00235 1.86853 A53 1.90642 0.00001 0.00000 -0.00072 -0.00067 1.90574 A54 1.85984 -0.00001 0.00000 0.00125 0.00110 1.86094 A55 1.89730 -0.00000 0.00000 0.00143 0.00141 1.89871 A56 1.96767 0.00001 0.00000 0.00327 0.00330 1.97097 A57 1.95872 -0.00001 0.00000 -0.00295 -0.00291 1.95581 A58 1.87473 -0.00001 0.00000 -0.00060 -0.00060 1.87412 A59 1.91087 -0.00000 0.00000 -0.00018 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0.00000 0.00000 -0.02098 -0.02099 0.63822 D366 -0.31679 0.00000 0.00000 -0.00024 -0.00020 -0.31699 D367 -2.44241 -0.00000 0.00000 -0.00025 -0.00022 -2.44263 D368 1.72206 -0.00000 0.00000 -0.00076 -0.00075 1.72131 D369 1.76208 0.00000 0.00000 0.00012 0.00012 1.76220 D370 -0.36355 -0.00000 0.00000 0.00011 0.00011 -0.36344 D371 -2.48226 -0.00000 0.00000 -0.00040 -0.00043 -2.48269 D372 -2.42511 0.00000 0.00000 0.00032 0.00033 -2.42478 D373 1.73245 -0.00000 0.00000 0.00030 0.00032 1.73277 D374 -0.38627 -0.00000 0.00000 -0.00020 -0.00022 -0.38648 D375 -3.13766 0.00000 0.00000 -0.00747 -0.00775 3.13777 D376 -1.04269 0.00000 0.00000 -0.00853 -0.00882 -1.05152 D377 1.05105 0.00000 0.00000 -0.00829 -0.00858 1.04247 D378 1.05252 0.00001 0.00000 -0.00093 -0.00054 1.05198 D379 -3.13570 0.00000 0.00000 -0.00199 -0.00160 -3.13731 D380 -1.04196 0.00001 0.00000 -0.00175 -0.00136 -1.04332 D381 -1.05131 0.00000 0.00000 -0.00092 -0.00102 -1.05233 D382 1.04365 -0.00000 0.00000 -0.00198 -0.00208 1.04157 D383 3.13740 0.00000 0.00000 -0.00174 -0.00184 3.13556 D384 -3.13658 -0.00001 0.00000 0.00143 0.00181 -3.13476 D385 -1.04377 -0.00000 0.00000 0.00185 0.00224 -1.04154 D386 1.05385 -0.00001 0.00000 0.00135 0.00173 1.05558 D387 -1.05123 -0.00000 0.00000 -0.00093 -0.00122 -1.05245 D388 1.04158 0.00000 0.00000 -0.00050 -0.00080 1.04078 D389 3.13920 -0.00000 0.00000 -0.00100 -0.00130 3.13789 D390 1.05200 0.00000 0.00000 -0.00181 -0.00189 1.05011 D391 -3.13838 0.00000 0.00000 -0.00138 -0.00147 -3.13985 D392 -1.04076 -0.00000 0.00000 -0.00189 -0.00197 -1.04273 D393 -1.05865 0.00001 0.00000 0.01323 0.01313 -1.04552 D394 1.03492 0.00002 0.00000 0.01322 0.01312 1.04804 D395 3.12948 0.00001 0.00000 0.01397 0.01387 -3.13983 D396 -3.14041 0.00002 0.00000 0.00885 0.00855 -3.13187 D397 -1.04684 0.00002 0.00000 0.00884 0.00853 -1.03830 D398 1.04772 0.00001 0.00000 0.00959 0.00929 1.05701 D399 1.03903 -0.00001 0.00000 0.01011 0.01051 1.04954 D400 3.13260 -0.00000 0.00000 0.01010 0.01050 -3.14009 D401 -1.05602 -0.00001 0.00000 0.01085 0.01125 -1.04478 D402 -1.68812 0.00002 0.00000 0.01962 0.01930 -1.66882 D403 2.51734 0.00002 0.00000 0.02135 0.02092 2.53825 D404 0.37681 0.00000 0.00000 0.01829 0.01798 0.39479 D405 1.36206 0.00000 0.00000 -0.00961 -0.00944 1.35262 D406 -0.71567 -0.00000 0.00000 -0.00788 -0.00782 -0.72349 D407 -2.85619 -0.00001 0.00000 -0.01094 -0.01076 -2.86696 D408 1.67878 -0.00001 0.00000 -0.01520 -0.01551 1.66327 D409 -0.37660 -0.00000 0.00000 -0.01574 -0.01603 -0.39263 D410 -2.51907 -0.00002 0.00000 -0.01746 -0.01787 -2.53695 D411 -1.37944 0.00001 0.00000 0.01416 0.01430 -1.36514 D412 2.84836 0.00002 0.00000 0.01362 0.01378 2.86214 D413 0.70589 -0.00000 0.00000 0.01190 0.01194 0.71783 D414 2.54798 -0.00000 0.00000 -0.00008 -0.00007 2.54791 D415 -1.64215 -0.00000 0.00000 0.00042 0.00043 -1.64173 D416 0.42609 -0.00000 0.00000 0.00080 0.00077 0.42686 D417 0.49091 -0.00000 0.00000 0.00144 0.00143 0.49234 D418 2.58396 -0.00000 0.00000 0.00194 0.00192 2.58589 D419 -1.63098 -0.00000 0.00000 0.00231 0.00227 -1.62871 D420 -1.67901 -0.00000 0.00000 0.00126 0.00125 -1.67776 D421 0.41405 -0.00000 0.00000 0.00177 0.00174 0.41579 D422 2.48229 -0.00000 0.00000 0.00214 0.00208 2.48437 D423 -0.40377 0.00000 0.00000 -0.01155 -0.01161 -0.41537 D424 -2.52387 0.00000 0.00000 -0.01191 -0.01191 -2.53577 D425 1.66830 0.00000 0.00000 -0.01252 -0.01254 1.65576 D426 1.65884 -0.00000 0.00000 -0.01342 -0.01348 1.64535 D427 -0.46126 -0.00000 0.00000 -0.01378 -0.01378 -0.47505 D428 -2.55229 -0.00000 0.00000 -0.01439 -0.01441 -2.56670 D429 -2.46846 -0.00000 0.00000 -0.01318 -0.01326 -2.48172 D430 1.69463 0.00000 0.00000 -0.01355 -0.01356 1.68107 D431 -0.39640 -0.00000 0.00000 -0.01415 -0.01419 -0.41058 D432 -0.01288 0.00000 0.00000 0.00618 0.00622 -0.00666 D433 2.09236 0.00000 0.00000 0.00690 0.00690 2.09926 D434 -2.08388 0.00000 0.00000 0.00767 0.00769 -2.07619 D435 -2.12093 0.00000 0.00000 0.00702 0.00704 -2.11390 D436 -0.01569 0.00000 0.00000 0.00774 0.00771 -0.00797 D437 2.09125 0.00000 0.00000 0.00851 0.00850 2.09976 D438 2.05255 -0.00000 0.00000 0.00622 0.00624 2.05880 D439 -2.12539 0.00000 0.00000 0.00694 0.00692 -2.11847 D440 -0.01845 -0.00000 0.00000 0.00771 0.00771 -0.01074 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000033 0.000300 YES Maximum Displacement 1.768215 0.001800 NO RMS Displacement 0.183477 0.001200 NO Predicted change in Energy=-1.136382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.446228 1.177608 0.557214 2 1 0 0.898811 0.000202 0.048082 3 8 0 -0.799009 1.009009 0.808137 4 3 0 -2.112187 -0.296712 0.178047 5 8 0 -0.628387 -1.427781 -0.417608 6 6 0 0.562654 -1.361984 0.016899 7 8 0 -3.492073 -1.640498 -0.726522 8 8 0 -2.715148 -0.888515 2.049632 9 6 0 -4.788520 -1.847408 -0.168339 10 1 0 -5.556405 -1.430491 -0.848930 11 1 0 -4.819706 -1.299102 0.783149 12 6 0 -3.149302 -2.796878 -1.482386 13 1 0 -3.652382 -2.763743 -2.471908 14 1 0 -2.059958 -2.778499 -1.616239 15 6 0 -2.453856 -0.022067 3.156926 16 1 0 -2.298399 0.989001 2.756392 17 1 0 -3.322511 -0.026651 3.847085 18 6 0 -2.227313 -2.211514 2.338534 19 1 0 -1.603106 -2.518967 1.485496 20 1 0 -3.083766 -2.904457 2.420736 21 6 0 1.354576 1.238011 1.721691 22 6 0 2.065068 1.229781 2.708252 23 6 0 0.452097 3.593843 -0.108780 24 1 0 1.052092 3.840850 0.786342 25 1 0 -0.609470 3.617766 0.189308 26 6 0 0.805096 2.164251 -0.588624 27 6 0 0.720985 4.618300 -1.224291 28 1 0 0.461196 5.629365 -0.861671 29 6 0 2.210352 4.574028 -1.610133 30 1 0 2.834843 4.839884 -0.737000 31 1 0 2.421379 5.317400 -2.401461 32 6 0 2.293687 2.141837 -0.981299 33 1 0 2.575245 1.131862 -1.323353 34 1 0 2.918970 2.369826 -0.099910 35 6 0 2.569207 3.160539 -2.102150 36 1 0 3.639535 3.122562 -2.373475 37 6 0 1.711378 2.812973 -3.332494 38 1 0 1.918675 3.525146 -4.153053 39 1 0 1.973543 1.803930 -3.702230 40 6 0 -0.052859 1.843670 -1.829150 41 1 0 -1.115158 1.856234 -1.540933 42 1 0 0.171435 0.822497 -2.179579 43 6 0 -0.137881 4.272701 -2.454099 44 1 0 -1.211130 4.316337 -2.189492 45 1 0 0.031903 5.014615 -3.256784 46 6 0 0.221116 2.860452 -2.949223 47 1 0 -0.396905 2.608779 -3.830146 48 6 0 3.079638 -1.652304 -0.147565 49 1 0 3.239583 -0.562336 -0.210390 50 1 0 3.089472 -1.914430 0.927140 51 6 0 4.210641 -2.393823 -0.880574 52 1 0 5.182301 -2.108276 -0.439463 53 6 0 1.712372 -2.019643 -0.756041 54 6 0 1.703785 -1.664340 -2.253445 55 1 0 1.834033 -0.575961 -2.377332 56 1 0 0.721872 -1.922539 -2.684947 57 6 0 4.187577 -2.011290 -2.372366 58 1 0 5.011730 -2.519332 -2.906870 59 1 0 4.347732 -0.922682 -2.485227 60 6 0 2.832561 -2.408978 -2.987139 61 1 0 2.816621 -2.134558 -4.057153 62 6 0 2.627624 -3.927293 -2.840008 63 1 0 1.663240 -4.223631 -3.292709 64 1 0 3.423623 -4.473291 -3.379754 65 6 0 4.003776 -3.912330 -0.737102 66 1 0 4.035282 -4.198394 0.330697 67 1 0 4.820643 -4.457747 -1.245292 68 6 0 1.518855 -3.553818 -0.620150 69 1 0 1.506435 -3.830211 0.451188 70 1 0 0.535907 -3.830566 -1.040555 71 6 0 2.646705 -4.305204 -1.348071 72 1 0 2.490207 -5.393397 -1.237697 73 1 0 0.714631 -1.473290 1.125467 74 6 0 -1.207433 -0.600197 3.815965 75 6 0 -1.435564 -2.111316 3.656303 76 6 0 -4.956424 -3.380012 -0.010478 77 6 0 -3.669498 -3.961963 -0.639719 78 1 0 -5.855864 -3.729748 -0.543227 79 1 0 -5.063001 -3.674148 1.045761 80 1 0 -3.854366 -4.870064 -1.235995 81 1 0 -2.931762 -4.208788 0.141308 82 1 0 -1.089751 -0.288311 4.866490 83 1 0 -0.319968 -0.272118 3.251983 84 1 0 -2.032116 -2.502534 4.498401 85 1 0 -0.493908 -2.682808 3.616895 86 6 0 2.932457 1.205481 3.898433 87 6 0 3.980793 0.082732 3.732559 88 1 0 4.645756 0.049468 4.614519 89 1 0 3.489485 -0.900298 3.628825 90 1 0 4.599843 0.252030 2.834547 91 6 0 3.649511 2.566585 4.034692 92 1 0 4.310182 2.561278 4.920428 93 1 0 4.264649 2.777363 3.142610 94 1 0 2.918545 3.385576 4.150745 95 6 0 2.078252 0.936110 5.155922 96 1 0 1.314613 1.721690 5.289179 97 1 0 1.558036 -0.033851 5.079045 98 1 0 2.721847 0.918129 6.054001 99 8 0 -3.369707 1.174262 -0.484298 100 6 0 -4.077240 1.263390 -1.714735 101 1 0 -3.489441 1.874410 -2.429867 102 6 0 -3.575141 2.417651 0.174304 103 1 0 -2.911650 3.183725 -0.272733 104 1 0 -3.299117 2.293414 1.229756 105 6 0 -5.403774 1.957655 -1.359258 106 1 0 -5.756219 2.604310 -2.178594 107 1 0 -6.188558 1.210501 -1.158540 108 6 0 -5.058427 2.753016 -0.070230 109 1 0 -5.213768 3.837685 -0.184667 110 1 0 -5.677418 2.412993 0.775629 111 1 0 -4.179474 0.245221 -2.111956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713912 0.0614044 0.0544888 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6633.8921967877 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6633.6302150582 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71022 LenP2D= 175301. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.01D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999144 0.039977 0.009713 -0.004316 Ang= 4.74 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 104997168. Iteration 1 A*A^-1 deviation from unit magnitude is 1.45D-14 for 5901. Iteration 1 A*A^-1 deviation from orthogonality is 4.83D-15 for 5901 46. Iteration 1 A^-1*A deviation from unit magnitude is 1.45D-14 for 5901. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2611 578. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79170358 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71022 LenP2D= 175301. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000136436 -0.000491493 -0.000254574 2 1 -0.000271235 0.002258558 0.000542087 3 8 -0.000411061 -0.000533279 -0.000031602 4 3 0.000671189 -0.000292078 -0.000439179 5 8 -0.000303292 -0.000314617 -0.000187224 6 6 0.000824145 -0.001038409 -0.000009575 7 8 -0.000033043 0.000226952 -0.000111714 8 8 -0.000070714 0.000062447 -0.000137974 9 6 -0.000136563 -0.000131899 -0.000020439 10 1 0.000016967 -0.000008567 -0.000032828 11 1 -0.000116738 0.000005836 -0.000027316 12 6 -0.000006524 -0.000026701 0.000088895 13 1 0.000031636 -0.000007117 -0.000008501 14 1 0.000150517 0.000032234 0.000160694 15 6 -0.000017957 -0.000056057 0.000011127 16 1 -0.000025193 0.000322517 -0.000036226 17 1 0.000010384 -0.000036815 -0.000003175 18 6 -0.000162971 0.000089654 -0.000106148 19 1 -0.000118525 -0.000032860 -0.000172664 20 1 0.000047724 0.000016043 0.000025818 21 6 0.000320017 0.000004262 -0.000056446 22 6 -0.000156950 0.000096665 0.000003467 23 6 -0.000005416 -0.000074370 0.000048769 24 1 0.000026496 -0.000010033 0.000045608 25 1 -0.000044814 0.000088116 -0.000004023 26 6 0.000074348 -0.000128613 -0.000073658 27 6 -0.000003889 -0.000024868 -0.000055475 28 1 -0.000003517 -0.000004758 0.000002366 29 6 -0.000030141 0.000000433 0.000007185 30 1 -0.000001956 -0.000000973 0.000003381 31 1 -0.000005598 -0.000007051 -0.000002645 32 6 -0.000020365 0.000000673 0.000083927 33 1 -0.000007937 -0.000024819 -0.000014188 34 1 -0.000026807 -0.000007992 -0.000042915 35 6 -0.000018390 -0.000028673 -0.000019441 36 1 -0.000003701 -0.000009022 0.000002047 37 6 -0.000002523 0.000008659 0.000013954 38 1 -0.000007692 -0.000002612 -0.000002727 39 1 0.000002387 -0.000013938 0.000009559 40 6 -0.000008499 -0.000107804 -0.000036779 41 1 -0.000024582 -0.000062659 0.000037003 42 1 -0.000066093 0.000259570 -0.000225799 43 6 -0.000012817 0.000028167 0.000003315 44 1 0.000019128 -0.000006096 -0.000000973 45 1 -0.000004979 -0.000004294 -0.000001084 46 6 0.000000423 0.000006572 0.000022615 47 1 -0.000008893 -0.000004421 -0.000000053 48 6 0.000068460 -0.000092019 -0.000310009 49 1 -0.000011895 0.000054335 -0.000053113 50 1 -0.000009090 -0.000161101 -0.000143666 51 6 -0.000042586 0.000040316 0.000037195 52 1 0.000003228 -0.000008224 -0.000009843 53 6 -0.000026714 -0.000093221 0.000047097 54 6 -0.000009719 0.000012633 -0.000016063 55 1 0.000000723 -0.000008953 0.000004163 56 1 -0.000052047 -0.000054952 0.000095956 57 6 0.000026741 -0.000004305 -0.000002256 58 1 -0.000002055 -0.000004197 0.000011214 59 1 -0.000006722 0.000000620 0.000008513 60 6 0.000004772 0.000004760 -0.000007185 61 1 -0.000001524 -0.000006807 0.000006990 62 6 -0.000004834 -0.000057501 0.000023731 63 1 -0.000007022 -0.000007977 0.000004771 64 1 0.000001857 -0.000012032 0.000004791 65 6 0.000009280 -0.000007102 0.000006726 66 1 -0.000001917 -0.000002280 0.000008668 67 1 -0.000000582 0.000001000 0.000010015 68 6 -0.000029337 -0.000069716 -0.000039426 69 1 0.000002371 -0.000000310 0.000017642 70 1 0.000160669 0.000132974 0.000041990 71 6 0.000011243 0.000040544 0.000009747 72 1 -0.000001583 -0.000003753 0.000004187 73 1 -0.000270681 -0.000106010 -0.000147144 74 6 0.000187451 0.000064230 -0.000003207 75 6 0.000080803 0.000091979 -0.000003022 76 6 -0.000001191 -0.000029378 0.000006347 77 6 0.000004498 -0.000010180 -0.000002723 78 1 0.000008089 -0.000010025 -0.000002699 79 1 -0.000018174 -0.000005521 -0.000000888 80 1 0.000007909 -0.000000002 -0.000001839 81 1 0.000014247 0.000019790 0.000013647 82 1 -0.000210992 0.000038748 -0.000144968 83 1 -0.000084345 0.000273729 0.000271858 84 1 -0.000041943 -0.000031718 -0.000007307 85 1 -0.000065659 0.000001228 -0.000009124 86 6 0.000478182 -0.000153693 0.000458692 87 6 -0.000090799 0.000229316 0.000140652 88 1 0.000025659 0.000010207 -0.000003838 89 1 -0.000067889 0.000084883 0.000034725 90 1 0.000008664 -0.000062732 0.000015613 91 6 -0.000137294 -0.000029120 -0.000171148 92 1 0.000013898 -0.000008662 -0.000017480 93 1 -0.000019439 0.000035853 0.000012695 94 1 0.000010382 -0.000030302 -0.000012981 95 6 -0.000028034 0.000095154 -0.000012429 96 1 0.000005183 -0.000155593 -0.000036486 97 1 0.000292220 -0.000002526 0.000061361 98 1 -0.000073974 -0.000019690 -0.000023025 99 8 -0.000280776 0.000240416 0.000793658 100 6 0.000075344 -0.000083317 0.000117916 101 1 0.000001249 0.000007027 -0.000020714 102 6 0.000090629 -0.000210718 0.000013905 103 1 0.000021137 0.000045293 -0.000051697 104 1 -0.000130026 -0.000033028 0.000032953 105 6 -0.000013870 0.000019285 -0.000016340 106 1 -0.000004324 0.000015356 -0.000009043 107 1 0.000011774 -0.000006023 -0.000008344 108 6 0.000011229 0.000009984 -0.000004826 109 1 0.000022542 0.000001295 -0.000000650 110 1 -0.000007780 -0.000000761 0.000001272 111 1 -0.000098043 -0.000001975 -0.000021679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258558 RMS 0.000189791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414549 RMS 0.000230917 Search for a saddle point. Step number 4 out of a maximum of 666 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 --- -0.01854 -0.00001 0.00015 0.00024 0.00047 Eigenvalues --- 0.00056 0.00079 0.00165 0.00176 0.00257 Eigenvalues --- 0.00321 0.00334 0.00369 0.00385 0.00392 Eigenvalues --- 0.00419 0.00457 0.00520 0.00541 0.00605 Eigenvalues --- 0.00619 0.00745 0.00829 0.00874 0.00893 Eigenvalues --- 0.00907 0.00921 0.00939 0.00959 0.01004 Eigenvalues --- 0.01025 0.01067 0.01075 0.01081 0.01085 Eigenvalues --- 0.01107 0.01270 0.01360 0.01488 0.01614 Eigenvalues --- 0.01903 0.02031 0.02071 0.02097 0.02126 Eigenvalues --- 0.02145 0.02158 0.02176 0.02253 0.02392 Eigenvalues --- 0.02550 0.02801 0.02891 0.03157 0.03158 Eigenvalues --- 0.03225 0.03308 0.03348 0.03420 0.03437 Eigenvalues --- 0.03533 0.03592 0.03629 0.03678 0.03816 Eigenvalues --- 0.03834 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03890 0.03926 0.03961 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04020 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04149 Eigenvalues --- 0.04177 0.04200 0.04220 0.04347 0.04399 Eigenvalues --- 0.04433 0.04474 0.04502 0.04510 0.04515 Eigenvalues --- 0.04517 0.04548 0.04609 0.04614 0.04627 Eigenvalues --- 0.04629 0.04636 0.04652 0.04707 0.04920 Eigenvalues --- 0.05056 0.05069 0.05117 0.05136 0.05160 Eigenvalues --- 0.05177 0.05223 0.05271 0.05330 0.05406 Eigenvalues --- 0.05445 0.05602 0.05630 0.05797 0.05822 Eigenvalues --- 0.05896 0.05986 0.05997 0.06007 0.06013 Eigenvalues --- 0.06061 0.06066 0.06086 0.06128 0.06208 Eigenvalues --- 0.06251 0.06267 0.06295 0.06396 0.06680 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07087 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07655 0.07720 0.07725 0.07741 0.07752 Eigenvalues --- 0.07790 0.07875 0.07907 0.07971 0.07981 Eigenvalues --- 0.08057 0.08091 0.08103 0.08144 0.08163 Eigenvalues --- 0.08206 0.08236 0.08255 0.08290 0.08324 Eigenvalues --- 0.08394 0.08506 0.08687 0.08838 0.08927 Eigenvalues --- 0.09017 0.09024 0.09271 0.09302 0.09383 Eigenvalues --- 0.09397 0.09847 0.09861 0.10024 0.10089 Eigenvalues --- 0.10182 0.10279 0.10398 0.11237 0.11451 Eigenvalues --- 0.12126 0.12129 0.12465 0.12685 0.14118 Eigenvalues --- 0.14294 0.14863 0.14873 0.15498 0.15961 Eigenvalues --- 0.17052 0.17208 0.17365 0.17454 0.17594 Eigenvalues --- 0.17807 0.18283 0.18901 0.19516 0.20669 Eigenvalues --- 0.20794 0.20935 0.20999 0.21149 0.21151 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22671 0.22761 0.22940 0.23210 0.23280 Eigenvalues --- 0.24207 0.24353 0.24459 0.24478 0.24526 Eigenvalues --- 0.24571 0.24580 0.24650 0.24867 0.24921 Eigenvalues --- 0.26083 0.26800 0.26847 0.26901 0.26948 Eigenvalues --- 0.27123 0.27153 0.27533 0.27593 0.27782 Eigenvalues --- 0.27915 0.27975 0.28170 0.28228 0.28860 Eigenvalues --- 0.29247 0.29407 0.29824 0.30086 0.30302 Eigenvalues --- 0.30494 0.30744 0.30841 0.31214 0.31342 Eigenvalues --- 0.32018 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32517 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33105 Eigenvalues --- 0.33114 0.33187 0.33204 0.33221 0.33259 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33438 Eigenvalues --- 0.33485 0.33487 0.33507 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33859 Eigenvalues --- 0.33880 0.33915 0.33937 0.34011 0.34096 Eigenvalues --- 0.34312 0.34495 0.34725 0.34837 0.35107 Eigenvalues --- 0.35195 0.35341 0.35405 0.35680 0.51568 Eigenvalues --- 0.62398 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 D62 D65 R7 1 -0.56082 0.55675 -0.12195 -0.12016 -0.11797 D73 D75 D66 R6 D63 1 0.11662 -0.11645 0.11477 0.11424 0.11298 RFO step: Lambda0=7.642476484D-05 Lambda=-6.53434303D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07963468 RMS(Int)= 0.00107495 Iteration 2 RMS(Cart)= 0.00242019 RMS(Int)= 0.00006542 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00006540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57054 0.00030 0.00000 -0.03010 -0.02994 2.54059 R2 2.42151 0.00062 0.00000 0.00702 0.00710 2.42861 R3 2.79319 0.00007 0.00000 0.00113 0.00113 2.79432 R4 2.93680 -0.00007 0.00000 0.00286 0.00286 2.93966 R5 2.65204 -0.00194 0.00000 0.02275 0.02282 2.67486 R6 3.69651 0.00072 0.00000 0.00105 0.00099 3.69750 R7 3.70106 0.00009 0.00000 0.00818 0.00808 3.70914 R8 4.02121 0.00011 0.00000 0.02485 0.02497 4.04618 R9 3.88044 0.00073 0.00000 -0.00015 -0.00015 3.88030 R10 3.86532 0.00036 0.00000 0.01342 0.01342 3.87874 R11 2.39906 0.00004 0.00000 -0.00448 -0.00448 2.39458 R12 4.35480 0.00001 0.00000 0.02029 0.02017 4.37498 R13 2.89801 -0.00019 0.00000 -0.00291 -0.00291 2.89510 R14 2.12492 0.00007 0.00000 -0.00175 -0.00175 2.12318 R15 2.69586 0.00014 0.00000 -0.00095 -0.00090 2.69496 R16 2.68982 0.00007 0.00000 -0.00073 -0.00065 2.68916 R17 2.70245 -0.00014 0.00000 0.00220 0.00220 2.70465 R18 2.72001 0.00016 0.00000 0.00032 0.00031 2.72032 R19 2.09297 -0.00003 0.00000 -0.00011 -0.00011 2.09286 R20 2.07607 0.00002 0.00000 0.00073 0.00073 2.07680 R21 2.92876 -0.00000 0.00000 0.00038 0.00037 2.92913 R22 2.09865 -0.00002 0.00000 0.00010 0.00010 2.09875 R23 2.07433 0.00011 0.00000 0.00100 0.00089 2.07523 R24 2.88956 -0.00000 0.00000 0.00027 0.00026 2.88982 R25 2.07599 -0.00032 0.00000 -0.00114 -0.00114 2.07485 R26 2.09658 -0.00001 0.00000 -0.00024 -0.00024 2.09634 R27 2.87967 0.00012 0.00000 0.00135 0.00137 2.88104 R28 2.08028 -0.00021 0.00000 -0.00042 -0.00042 2.07985 R29 2.08765 -0.00003 0.00000 -0.00059 -0.00059 2.08705 R30 2.91130 -0.00022 0.00000 -0.00173 -0.00174 2.90956 R31 2.29753 -0.00019 0.00000 -0.00028 -0.00028 2.29725 R32 2.78341 -0.00009 0.00000 -0.00030 -0.00030 2.78311 R33 2.08919 -0.00002 0.00000 0.00014 0.00014 2.08933 R34 2.08415 0.00005 0.00000 -0.00027 -0.00027 2.08388 R35 2.92669 -0.00001 0.00000 -0.00111 -0.00111 2.92558 R36 2.90685 -0.00006 0.00000 0.00019 0.00019 2.90704 R37 2.90956 -0.00004 0.00000 0.00015 0.00015 2.90972 R38 2.91396 -0.00013 0.00000 0.00024 0.00024 2.91420 R39 2.08833 0.00000 0.00000 0.00005 0.00005 2.08838 R40 2.90861 -0.00007 0.00000 -0.00004 -0.00004 2.90857 R41 2.90890 0.00003 0.00000 0.00021 0.00021 2.90911 R42 2.08986 -0.00000 0.00000 0.00001 0.00001 2.08987 R43 2.09012 0.00000 0.00000 0.00006 0.00006 2.09018 R44 2.90847 -0.00001 0.00000 0.00005 0.00005 2.90851 R45 2.08412 -0.00003 0.00000 0.00002 0.00002 2.08414 R46 2.08710 0.00002 0.00000 -0.00013 -0.00013 2.08697 R47 2.90918 0.00004 0.00000 0.00020 0.00020 2.90938 R48 2.08784 -0.00000 0.00000 0.00006 0.00006 2.08790 R49 2.90945 0.00004 0.00000 -0.00002 -0.00002 2.90943 R50 2.09025 -0.00000 0.00000 0.00005 0.00005 2.09030 R51 2.09035 -0.00001 0.00000 0.00002 0.00002 2.09037 R52 2.90921 0.00000 0.00000 -0.00027 -0.00027 2.90894 R53 2.08016 0.00001 0.00000 -0.00061 -0.00061 2.07956 R54 2.08376 0.00011 0.00000 0.00043 0.00043 2.08420 R55 2.90519 0.00004 0.00000 -0.00044 -0.00044 2.90475 R56 2.09050 -0.00002 0.00000 -0.00007 -0.00007 2.09044 R57 2.09032 0.00000 0.00000 0.00006 0.00006 2.09038 R58 2.90826 0.00002 0.00000 0.00017 0.00017 2.90843 R59 2.08840 0.00001 0.00000 0.00012 0.00012 2.08851 R60 2.08518 -0.00005 0.00000 -0.00072 -0.00072 2.08447 R61 2.09052 0.00008 0.00000 -0.00054 -0.00054 2.08998 R62 2.90694 0.00010 0.00000 -0.00072 -0.00072 2.90622 R63 2.91202 0.00017 0.00000 0.00076 0.00076 2.91277 R64 2.08748 0.00001 0.00000 0.00008 0.00008 2.08755 R65 2.91061 0.00007 0.00000 0.00015 0.00015 2.91076 R66 2.90873 -0.00002 0.00000 -0.00018 -0.00018 2.90855 R67 2.90830 0.00008 0.00000 -0.00006 -0.00006 2.90824 R68 2.93340 0.00010 0.00000 0.00049 0.00049 2.93390 R69 2.08460 0.00001 0.00000 -0.00020 -0.00020 2.08440 R70 2.08471 0.00007 0.00000 0.00024 0.00024 2.08495 R71 2.90731 -0.00004 0.00000 0.00004 0.00004 2.90735 R72 2.08986 0.00000 0.00000 -0.00003 -0.00003 2.08983 R73 2.09022 -0.00000 0.00000 -0.00006 -0.00006 2.09017 R74 2.91053 0.00006 0.00000 0.00022 0.00022 2.91075 R75 2.08769 0.00001 0.00000 -0.00004 -0.00004 2.08765 R76 2.90854 -0.00007 0.00000 -0.00009 -0.00009 2.90845 R77 2.08966 0.00001 0.00000 -0.00000 -0.00000 2.08965 R78 2.08988 -0.00000 0.00000 -0.00005 -0.00005 2.08983 R79 2.90862 0.00002 0.00000 0.00021 0.00021 2.90882 R80 2.08985 -0.00001 0.00000 -0.00002 -0.00002 2.08983 R81 2.08984 0.00001 0.00000 -0.00002 -0.00002 2.08982 R82 2.90875 0.00001 0.00000 -0.00006 -0.00006 2.90869 R83 2.09096 -0.00002 0.00000 -0.00009 -0.00009 2.09087 R84 2.08686 -0.00010 0.00000 -0.00012 -0.00012 2.08674 R85 2.90704 -0.00002 0.00000 0.00046 0.00046 2.90750 R86 2.08799 -0.00000 0.00000 -0.00007 -0.00007 2.08791 R87 2.90368 -0.00024 0.00000 -0.00077 -0.00077 2.90290 R88 2.08275 0.00011 0.00000 0.00023 0.00023 2.08299 R89 2.08154 -0.00003 0.00000 0.00160 0.00160 2.08313 R90 2.08560 0.00001 0.00000 0.00007 0.00007 2.08567 R91 2.08288 -0.00006 0.00000 -0.00019 -0.00019 2.08269 R92 2.92193 0.00009 0.00000 0.00049 0.00042 2.92235 R93 2.08310 -0.00001 0.00000 -0.00005 -0.00005 2.08305 R94 2.08172 0.00000 0.00000 -0.00001 -0.00001 2.08170 R95 2.08245 -0.00000 0.00000 -0.00001 -0.00001 2.08243 R96 2.08314 0.00001 0.00000 -0.00005 -0.00005 2.08309 R97 2.91966 0.00014 0.00000 0.00043 0.00043 2.92010 R98 2.91859 0.00001 0.00000 -0.00020 -0.00020 2.91839 R99 2.91747 -0.00012 0.00000 -0.00004 -0.00004 2.91743 R100 2.08824 0.00002 0.00000 0.00016 0.00016 2.08840 R101 2.08598 0.00011 0.00000 -0.00051 -0.00051 2.08547 R102 2.08582 0.00003 0.00000 0.00009 0.00009 2.08591 R103 2.08816 0.00002 0.00000 0.00006 0.00006 2.08822 R104 2.08610 -0.00001 0.00000 0.00004 0.00004 2.08614 R105 2.08601 0.00002 0.00000 0.00009 0.00009 2.08610 R106 2.08559 0.00011 0.00000 0.00100 0.00100 2.08659 R107 2.08501 -0.00013 0.00000 -0.00040 -0.00040 2.08461 R108 2.08820 -0.00003 0.00000 0.00001 0.00001 2.08821 R109 2.68748 0.00008 0.00000 -0.00064 -0.00064 2.68685 R110 2.68712 0.00016 0.00000 0.00100 0.00100 2.68812 R111 2.09604 -0.00002 0.00000 -0.00003 -0.00003 2.09601 R112 2.90801 0.00001 0.00000 0.00002 0.00001 2.90802 R113 2.07432 -0.00000 0.00000 0.00009 0.00009 2.07440 R114 2.09319 -0.00004 0.00000 -0.00047 -0.00047 2.09272 R115 2.07492 -0.00008 0.00000 0.00038 0.00038 2.07530 R116 2.91067 -0.00004 0.00000 0.00007 0.00007 2.91075 R117 2.08187 -0.00001 0.00000 -0.00002 -0.00002 2.08185 R118 2.08249 -0.00001 0.00000 -0.00006 -0.00006 2.08242 R119 2.93575 -0.00002 0.00000 -0.00019 -0.00019 2.93556 R120 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08191 R121 2.08234 0.00000 0.00000 -0.00002 -0.00002 2.08232 A1 1.85744 0.00009 0.00000 0.00443 0.00447 1.86190 A2 1.69691 -0.00104 0.00000 -0.00144 -0.00146 1.69545 A3 1.76882 0.00117 0.00000 0.00471 0.00459 1.77340 A4 2.03566 0.00177 0.00000 0.00419 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-0.00005 0.00000 0.00027 0.00027 -1.06105 D312 1.05117 0.00000 0.00000 0.00052 0.00052 1.05169 D313 -3.14141 -0.00001 0.00000 0.00065 0.00065 -3.14077 D314 -1.04250 -0.00002 0.00000 0.00062 0.00062 -1.04188 D315 -3.11643 0.00001 0.00000 0.00061 0.00061 -3.11582 D316 -1.02583 0.00000 0.00000 0.00074 0.00074 -1.02510 D317 1.07308 -0.00001 0.00000 0.00071 0.00071 1.07379 D318 -1.05983 -0.00000 0.00000 0.00039 0.00039 -1.05944 D319 1.03077 -0.00001 0.00000 0.00051 0.00051 1.03129 D320 3.12968 -0.00002 0.00000 0.00049 0.00049 3.13017 D321 1.06529 -0.00000 0.00000 -0.00060 -0.00060 1.06469 D322 3.12344 -0.00001 0.00000 -0.00062 -0.00062 3.12282 D323 -1.04543 -0.00003 0.00000 -0.00083 -0.00083 -1.04626 D324 -3.12683 -0.00000 0.00000 -0.00007 -0.00007 -3.12691 D325 -1.06868 -0.00001 0.00000 -0.00010 -0.00010 -1.06878 D326 1.04563 -0.00003 0.00000 -0.00030 -0.00030 1.04532 D327 -1.02828 -0.00000 0.00000 -0.00014 -0.00014 -1.02842 D328 1.02988 -0.00001 0.00000 -0.00017 -0.00017 1.02971 D329 -3.13900 -0.00003 0.00000 -0.00037 -0.00037 -3.13937 D330 -1.05021 0.00001 0.00000 -0.00022 -0.00022 -1.05043 D331 1.04233 0.00000 0.00000 0.00017 0.00017 1.04250 D332 3.13222 0.00002 0.00000 -0.00037 -0.00037 3.13185 D333 3.12257 0.00000 0.00000 -0.00038 -0.00038 3.12219 D334 -1.06808 -0.00000 0.00000 0.00001 0.00001 -1.06807 D335 1.02181 0.00001 0.00000 -0.00054 -0.00054 1.02128 D336 1.06514 -0.00001 0.00000 -0.00030 -0.00030 1.06483 D337 -3.12551 -0.00001 0.00000 0.00009 0.00009 -3.12543 D338 -1.03562 -0.00000 0.00000 -0.00046 -0.00046 -1.03608 D339 1.05059 0.00002 0.00000 0.00021 0.00021 1.05080 D340 -1.03918 0.00002 0.00000 -0.00007 -0.00007 -1.03925 D341 -3.13166 0.00002 0.00000 0.00030 0.00030 -3.13136 D342 -3.12179 0.00001 0.00000 0.00013 0.00013 -3.12166 D343 1.07162 0.00001 0.00000 -0.00014 -0.00014 1.07148 D344 -1.02085 0.00001 0.00000 0.00022 0.00022 -1.02063 D345 -1.06470 0.00001 0.00000 0.00011 0.00011 -1.06459 D346 3.12872 0.00001 0.00000 -0.00017 -0.00017 3.12855 D347 1.03624 0.00001 0.00000 0.00020 0.00020 1.03644 D348 -1.04836 -0.00000 0.00000 0.00055 0.00055 -1.04781 D349 1.04360 0.00001 0.00000 0.00073 0.00073 1.04433 D350 3.14040 -0.00001 0.00000 0.00076 0.00076 3.14116 D351 3.12222 -0.00000 0.00000 0.00056 0.00056 3.12278 D352 -1.06901 0.00001 0.00000 0.00075 0.00075 -1.06827 D353 1.02779 -0.00000 0.00000 0.00077 0.00077 1.02856 D354 1.05798 0.00006 0.00000 0.00109 0.00109 1.05907 D355 -3.13325 0.00007 0.00000 0.00127 0.00127 -3.13198 D356 -1.03645 0.00006 0.00000 0.00130 0.00130 -1.03515 D357 0.54785 0.00002 0.00000 0.01547 0.01546 0.56330 D358 -1.51632 0.00006 0.00000 0.01626 0.01626 -1.50006 D359 2.66109 0.00002 0.00000 0.01446 0.01445 2.67553 D360 2.67292 -0.00007 0.00000 0.01402 0.01402 2.68694 D361 0.60876 -0.00003 0.00000 0.01481 0.01482 0.62358 D362 -1.49702 -0.00007 0.00000 0.01301 0.01301 -1.48401 D363 -1.47503 0.00000 0.00000 0.01391 0.01391 -1.46111 D364 2.74399 0.00005 0.00000 0.01470 0.01471 2.75871 D365 0.63822 0.00000 0.00000 0.01290 0.01290 0.65112 D366 -0.31699 -0.00002 0.00000 -0.00117 -0.00116 -0.31815 D367 -2.44263 -0.00000 0.00000 -0.00030 -0.00029 -2.44291 D368 1.72131 -0.00000 0.00000 0.00026 0.00027 1.72158 D369 1.76220 -0.00002 0.00000 -0.00176 -0.00176 1.76044 D370 -0.36344 0.00000 0.00000 -0.00088 -0.00088 -0.36432 D371 -2.48269 0.00001 0.00000 -0.00032 -0.00033 -2.48302 D372 -2.42478 -0.00002 0.00000 -0.00223 -0.00222 -2.42700 D373 1.73277 -0.00001 0.00000 -0.00135 -0.00135 1.73142 D374 -0.38648 -0.00000 0.00000 -0.00079 -0.00080 -0.38728 D375 3.13777 0.00008 0.00000 0.00226 0.00228 3.14005 D376 -1.05152 0.00011 0.00000 0.00351 0.00353 -1.04798 D377 1.04247 0.00010 0.00000 0.00290 0.00292 1.04539 D378 1.05198 -0.00019 0.00000 0.00061 0.00060 1.05259 D379 -3.13731 -0.00017 0.00000 0.00187 0.00186 -3.13545 D380 -1.04332 -0.00018 0.00000 0.00126 0.00125 -1.04207 D381 -1.05233 0.00010 0.00000 -0.00027 -0.00028 -1.05260 D382 1.04157 0.00012 0.00000 0.00099 0.00098 1.04255 D383 3.13556 0.00011 0.00000 0.00038 0.00037 3.13592 D384 -3.13476 -0.00005 0.00000 0.00214 0.00213 -3.13263 D385 -1.04154 -0.00006 0.00000 0.00209 0.00208 -1.03946 D386 1.05558 -0.00006 0.00000 0.00171 0.00170 1.05728 D387 -1.05245 0.00004 0.00000 0.00235 0.00238 -1.05008 D388 1.04078 0.00003 0.00000 0.00230 0.00232 1.04310 D389 3.13789 0.00003 0.00000 0.00192 0.00194 3.13983 D390 1.05011 0.00004 0.00000 0.00226 0.00225 1.05236 D391 -3.13985 0.00002 0.00000 0.00221 0.00219 -3.13766 D392 -1.04273 0.00002 0.00000 0.00182 0.00181 -1.04092 D393 -1.04552 -0.00003 0.00000 0.01586 0.01585 -1.02967 D394 1.04804 0.00005 0.00000 0.01664 0.01662 1.06467 D395 -3.13983 -0.00002 0.00000 0.01542 0.01541 -3.12442 D396 -3.13187 0.00021 0.00000 0.01863 0.01866 -3.11321 D397 -1.03830 0.00029 0.00000 0.01941 0.01943 -1.01887 D398 1.05701 0.00022 0.00000 0.01820 0.01822 1.07523 D399 1.04954 -0.00017 0.00000 0.01693 0.01692 1.06646 D400 -3.14009 -0.00009 0.00000 0.01771 0.01770 -3.12238 D401 -1.04478 -0.00016 0.00000 0.01650 0.01649 -1.02829 D402 -1.66882 0.00003 0.00000 0.00599 0.00599 -1.66282 D403 2.53825 0.00002 0.00000 0.00580 0.00581 2.54407 D404 0.39479 0.00008 0.00000 0.00625 0.00626 0.40105 D405 1.35262 0.00000 0.00000 0.00303 0.00303 1.35565 D406 -0.72349 0.00000 0.00000 0.00285 0.00285 -0.72064 D407 -2.86696 0.00006 0.00000 0.00330 0.00330 -2.86366 D408 1.66327 -0.00006 0.00000 -0.00373 -0.00371 1.65956 D409 -0.39263 -0.00009 0.00000 -0.00330 -0.00328 -0.39591 D410 -2.53695 -0.00002 0.00000 -0.00296 -0.00294 -2.53989 D411 -1.36514 -0.00003 0.00000 -0.00431 -0.00432 -1.36946 D412 2.86214 -0.00007 0.00000 -0.00388 -0.00389 2.85825 D413 0.71783 0.00000 0.00000 -0.00354 -0.00355 0.71428 D414 2.54791 0.00002 0.00000 -0.00074 -0.00074 2.54717 D415 -1.64173 0.00001 0.00000 -0.00103 -0.00103 -1.64276 D416 0.42686 0.00003 0.00000 -0.00105 -0.00105 0.42581 D417 0.49234 0.00001 0.00000 -0.00121 -0.00121 0.49113 D418 2.58589 0.00000 0.00000 -0.00150 -0.00150 2.58439 D419 -1.62871 0.00002 0.00000 -0.00152 -0.00152 -1.63023 D420 -1.67776 0.00001 0.00000 -0.00014 -0.00014 -1.67790 D421 0.41579 0.00001 0.00000 -0.00043 -0.00043 0.41535 D422 2.48437 0.00002 0.00000 -0.00045 -0.00045 2.48392 D423 -0.41537 -0.00001 0.00000 0.00284 0.00285 -0.41253 D424 -2.53577 -0.00001 0.00000 0.00275 0.00275 -2.53302 D425 1.65576 -0.00000 0.00000 0.00291 0.00291 1.65867 D426 1.64535 0.00000 0.00000 0.00330 0.00330 1.64866 D427 -0.47505 0.00001 0.00000 0.00321 0.00321 -0.47184 D428 -2.56670 0.00001 0.00000 0.00336 0.00336 -2.56334 D429 -2.48172 -0.00002 0.00000 0.00360 0.00361 -2.47811 D430 1.68107 -0.00001 0.00000 0.00351 0.00351 1.68458 D431 -0.41058 -0.00001 0.00000 0.00366 0.00366 -0.40692 D432 -0.00666 -0.00000 0.00000 -0.00087 -0.00088 -0.00754 D433 2.09926 -0.00001 0.00000 -0.00100 -0.00100 2.09826 D434 -2.07619 -0.00001 0.00000 -0.00135 -0.00135 -2.07754 D435 -2.11390 0.00000 0.00000 -0.00102 -0.00103 -2.11492 D436 -0.00797 -0.00001 0.00000 -0.00115 -0.00115 -0.00913 D437 2.09976 -0.00001 0.00000 -0.00150 -0.00150 2.09826 D438 2.05880 0.00001 0.00000 -0.00065 -0.00065 2.05814 D439 -2.11847 -0.00000 0.00000 -0.00078 -0.00078 -2.11925 D440 -0.01074 -0.00000 0.00000 -0.00113 -0.00113 -0.01186 Item Value Threshold Converged? Maximum Force 0.002415 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.499632 0.001800 NO RMS Displacement 0.080515 0.001200 NO Predicted change in Energy=-3.208286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.452067 1.151964 0.629426 2 1 0 0.871354 0.017371 0.042593 3 8 0 -0.786318 0.978115 0.925780 4 3 0 -2.112801 -0.290975 0.248834 5 8 0 -0.660661 -1.390012 -0.483257 6 6 0 0.533512 -1.353284 -0.061015 7 8 0 -3.534690 -1.562395 -0.723907 8 8 0 -2.646452 -1.056528 2.077892 9 6 0 -4.824221 -1.798391 -0.162469 10 1 0 -5.595519 -1.297061 -0.779158 11 1 0 -4.826283 -1.350093 0.840933 12 6 0 -3.231104 -2.641425 -1.600594 13 1 0 -3.751371 -2.497202 -2.571151 14 1 0 -2.144164 -2.629873 -1.756769 15 6 0 -2.268402 -0.325317 3.248725 16 1 0 -2.050029 0.704193 2.935763 17 1 0 -3.102367 -0.335262 3.980178 18 6 0 -2.243947 -2.432376 2.209332 19 1 0 -1.666957 -2.688927 1.307883 20 1 0 -3.143410 -3.071924 2.250437 21 6 0 1.415062 1.145308 1.751530 22 6 0 2.193688 1.070236 2.682072 23 6 0 0.418002 3.604603 0.098323 24 1 0 1.051116 3.809144 0.981354 25 1 0 -0.630989 3.601483 0.438385 26 6 0 0.762496 2.206758 -0.471001 27 6 0 0.635438 4.690026 -0.969885 28 1 0 0.381712 5.677712 -0.543978 29 6 0 2.109085 4.681368 -1.414028 30 1 0 2.764733 4.906400 -0.552330 31 1 0 2.283541 5.468032 -2.171740 32 6 0 2.235206 2.220135 -0.920219 33 1 0 2.512781 1.232706 -1.325541 34 1 0 2.891272 2.407980 -0.051920 35 6 0 2.459911 3.299773 -1.994550 36 1 0 3.519471 3.286980 -2.307449 37 6 0 1.558912 3.010221 -3.208939 38 1 0 1.729452 3.767329 -3.997129 39 1 0 1.814638 2.025025 -3.642089 40 6 0 -0.139679 1.945619 -1.694127 41 1 0 -1.189977 1.935037 -1.365860 42 1 0 0.076171 0.945015 -2.104746 43 6 0 -0.266732 4.402510 -2.183676 44 1 0 -1.329499 4.421177 -1.877272 45 1 0 -0.133350 5.188387 -2.950647 46 6 0 0.084163 3.022531 -2.767866 47 1 0 -0.565344 2.812634 -3.637081 48 6 0 3.047972 -1.601015 -0.262280 49 1 0 3.192437 -0.507466 -0.264380 50 1 0 3.068632 -1.921042 0.796172 51 6 0 4.182460 -2.284729 -1.043701 52 1 0 5.153587 -2.010171 -0.594413 53 6 0 1.680601 -1.952998 -0.880536 54 6 0 1.653347 -1.515683 -2.355815 55 1 0 1.766135 -0.420344 -2.420287 56 1 0 0.671967 -1.764243 -2.794453 57 6 0 4.141382 -1.819865 -2.511612 58 1 0 4.967787 -2.285420 -3.080218 59 1 0 4.285431 -0.724501 -2.564672 60 6 0 2.786862 -2.202040 -3.137509 61 1 0 2.758495 -1.869079 -4.190490 62 6 0 2.603971 -3.728869 -3.073283 63 1 0 1.640043 -4.013302 -3.534508 64 1 0 3.402879 -4.232810 -3.648422 65 6 0 3.997617 -3.811541 -0.983481 66 1 0 4.042183 -4.156060 0.066430 67 1 0 4.817235 -4.316492 -1.527755 68 6 0 1.508711 -3.495086 -0.827334 69 1 0 1.509494 -3.830243 0.227124 70 1 0 0.526877 -3.763848 -1.255287 71 6 0 2.640823 -4.188749 -1.604766 72 1 0 2.499777 -5.283402 -1.553846 73 1 0 0.697924 -1.516217 1.038419 74 6 0 -1.044752 -1.060004 3.784697 75 6 0 -1.407132 -2.525091 3.498416 76 6 0 -5.024717 -3.335397 -0.160862 77 6 0 -3.762408 -3.876371 -0.871784 78 1 0 -5.940744 -3.608275 -0.709957 79 1 0 -5.120990 -3.735867 0.860829 80 1 0 -3.978902 -4.713675 -1.554722 81 1 0 -3.017218 -4.219029 -0.135308 82 1 0 -0.854119 -0.859463 4.851673 83 1 0 -0.157697 -0.753256 3.206590 84 1 0 -2.009591 -2.940871 4.324432 85 1 0 -0.521658 -3.168564 3.369836 86 6 0 3.154952 0.960286 3.792433 87 6 0 4.156136 -0.173624 3.476725 88 1 0 4.889544 -0.273433 4.297377 89 1 0 3.632139 -1.137451 3.356899 90 1 0 4.704439 0.035847 2.541899 91 6 0 3.914206 2.296328 3.945844 92 1 0 4.646412 2.225523 4.770449 93 1 0 4.457497 2.547320 3.018203 94 1 0 3.216176 3.121560 4.170302 95 6 0 2.399621 0.634243 5.098804 96 1 0 1.656553 1.417508 5.330208 97 1 0 1.866746 -0.327901 5.013886 98 1 0 3.110403 0.566933 5.942221 99 8 0 -3.388797 1.216580 -0.309769 100 6 0 -4.122165 1.399766 -1.514003 101 1 0 -3.544800 2.056393 -2.196444 102 6 0 -3.570697 2.408768 0.444602 103 1 0 -2.908704 3.201031 0.044022 104 1 0 -3.275774 2.202503 1.482159 105 6 0 -5.434505 2.076331 -1.080288 106 1 0 -5.798175 2.783537 -1.842703 107 1 0 -6.221808 1.322655 -0.917605 108 6 0 -5.055353 2.772844 0.255474 109 1 0 -5.202294 3.864224 0.223286 110 1 0 -5.660834 2.377404 1.086885 111 1 0 -4.243034 0.413984 -1.981582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0721968 0.0614157 0.0540700 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6634.9728674927 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6634.7107683179 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71018 LenP2D= 175330. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.03D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999357 -0.032250 -0.015656 -0.000425 Ang= -4.11 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105352428. Iteration 1 A*A^-1 deviation from unit magnitude is 3.42D-14 for 5926. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 5857 168. Iteration 1 A^-1*A deviation from unit magnitude is 3.42D-14 for 5926. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 4099 2547. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79187880 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71018 LenP2D= 175330. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000235592 0.000191488 0.000223552 2 1 -0.000163302 0.000056414 0.000002268 3 8 -0.000223052 0.000030783 -0.000341800 4 3 0.000404227 -0.000180768 -0.000120067 5 8 -0.000100000 -0.000297059 0.000236990 6 6 -0.000008574 0.000269038 0.000048855 7 8 0.000196645 0.000114626 -0.000232599 8 8 -0.000036650 -0.000072445 -0.000202713 9 6 -0.000039609 -0.000016423 0.000047247 10 1 -0.000003823 -0.000002808 -0.000010226 11 1 0.000023059 0.000099361 -0.000077346 12 6 0.000022555 -0.000106795 0.000138253 13 1 0.000007328 -0.000035279 0.000019989 14 1 -0.000037695 0.000130556 -0.000134665 15 6 0.000143122 -0.000009526 -0.000004955 16 1 0.000024164 -0.000093222 0.000124605 17 1 -0.000006476 -0.000002231 0.000008871 18 6 -0.000251222 0.000050440 0.000046652 19 1 0.000021542 -0.000055452 -0.000050527 20 1 0.000035054 0.000038974 0.000069556 21 6 -0.000039031 0.000111887 0.000103096 22 6 -0.000113555 0.000028259 -0.000056085 23 6 -0.000019350 0.000023494 -0.000002252 24 1 -0.000001017 -0.000011819 -0.000005975 25 1 0.000026440 0.000041309 0.000006482 26 6 0.000060550 0.000019595 -0.000011741 27 6 -0.000003029 0.000003548 -0.000006453 28 1 -0.000002512 -0.000001637 0.000000156 29 6 0.000003984 0.000000073 -0.000004519 30 1 -0.000002189 0.000001485 -0.000001156 31 1 -0.000001851 -0.000004299 -0.000002872 32 6 -0.000005139 -0.000011752 0.000010480 33 1 -0.000006509 -0.000014356 -0.000000323 34 1 0.000003462 0.000018736 -0.000015350 35 6 0.000007633 0.000008354 0.000013989 36 1 -0.000000323 -0.000004419 -0.000001639 37 6 -0.000002000 -0.000006080 -0.000006681 38 1 -0.000003851 -0.000002956 -0.000002629 39 1 0.000002326 -0.000005930 0.000001643 40 6 0.000016802 0.000014219 -0.000024739 41 1 -0.000013309 -0.000010869 0.000014283 42 1 0.000051323 0.000061864 -0.000051300 43 6 -0.000001993 0.000000699 -0.000013012 44 1 -0.000007079 -0.000001655 -0.000005212 45 1 -0.000002651 -0.000001691 -0.000002867 46 6 -0.000007066 0.000010030 0.000014443 47 1 -0.000000436 -0.000003985 -0.000001352 48 6 -0.000023597 0.000011120 -0.000120515 49 1 0.000005550 -0.000021270 -0.000001633 50 1 0.000132652 -0.000028918 -0.000003930 51 6 -0.000004157 -0.000020604 0.000038732 52 1 0.000007305 0.000004844 0.000023335 53 6 -0.000000507 -0.000099470 0.000046497 54 6 -0.000023446 -0.000001572 0.000005179 55 1 0.000006130 0.000003894 -0.000001288 56 1 -0.000029029 0.000079556 -0.000050208 57 6 0.000014324 0.000013899 -0.000007107 58 1 0.000000434 -0.000003513 0.000007617 59 1 -0.000005526 -0.000003864 -0.000002657 60 6 0.000006956 -0.000011831 0.000008169 61 1 0.000001258 -0.000003837 0.000004046 62 6 0.000003976 0.000018440 -0.000015966 63 1 -0.000001724 -0.000001597 0.000001006 64 1 0.000000910 -0.000001478 0.000002725 65 6 0.000011834 0.000009416 -0.000004329 66 1 -0.000006071 -0.000003789 0.000002420 67 1 0.000000846 -0.000003607 0.000004807 68 6 -0.000009718 0.000005501 -0.000010887 69 1 0.000007132 -0.000002701 0.000006006 70 1 -0.000011180 -0.000018994 0.000013694 71 6 0.000007638 -0.000021571 0.000008131 72 1 -0.000003234 -0.000000566 0.000002968 73 1 -0.000008324 -0.000104862 -0.000080142 74 6 0.000139437 -0.000091771 0.000096169 75 6 0.000082399 -0.000002954 0.000011093 76 6 0.000002587 -0.000001936 0.000025754 77 6 -0.000033579 0.000012608 0.000014409 78 1 0.000008138 0.000004094 0.000014322 79 1 -0.000011212 -0.000001647 0.000010353 80 1 0.000002589 0.000003329 -0.000007707 81 1 -0.000007011 0.000002275 0.000002572 82 1 -0.000027953 0.000050898 -0.000103881 83 1 -0.000029503 -0.000252399 0.000088567 84 1 -0.000048727 -0.000056928 0.000002155 85 1 0.000004910 0.000043834 -0.000061226 86 6 0.000017331 0.000112325 0.000082446 87 6 0.000181388 -0.000305990 0.000124046 88 1 -0.000010797 0.000033364 -0.000008272 89 1 -0.000093689 0.000120769 0.000004988 90 1 0.000009533 0.000054206 0.000019690 91 6 -0.000060411 0.000038413 -0.000063412 92 1 0.000003005 0.000003866 -0.000001530 93 1 -0.000007436 0.000007406 0.000015901 94 1 -0.000008064 0.000024222 0.000001454 95 6 -0.000152943 -0.000394601 -0.000148345 96 1 0.000263122 0.000042218 -0.000031299 97 1 -0.000254759 0.000217247 0.000111719 98 1 -0.000032423 0.000057718 -0.000007963 99 8 -0.000156404 0.000070154 0.000265558 100 6 0.000083684 -0.000081332 0.000064916 101 1 0.000015904 0.000002854 0.000013211 102 6 -0.000018701 0.000023960 -0.000038386 103 1 -0.000023000 0.000028398 -0.000029387 104 1 -0.000070088 0.000050734 -0.000035651 105 6 0.000000771 0.000012136 -0.000017377 106 1 0.000003714 0.000002445 -0.000005444 107 1 0.000000415 0.000005012 -0.000005323 108 6 0.000002962 0.000012515 -0.000012567 109 1 0.000006308 0.000002146 0.000007269 110 1 -0.000001066 -0.000015243 -0.000008327 111 1 -0.000043381 0.000001254 -0.000007519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404227 RMS 0.000080795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955077 RMS 0.000096529 Search for a saddle point. Step number 5 out of a maximum of 666 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 --- -0.01885 -0.00012 0.00008 0.00015 0.00031 Eigenvalues --- 0.00052 0.00074 0.00148 0.00197 0.00265 Eigenvalues --- 0.00323 0.00336 0.00366 0.00385 0.00401 Eigenvalues --- 0.00421 0.00496 0.00515 0.00572 0.00615 Eigenvalues --- 0.00624 0.00750 0.00830 0.00874 0.00894 Eigenvalues --- 0.00907 0.00923 0.00940 0.00968 0.01007 Eigenvalues --- 0.01029 0.01068 0.01073 0.01081 0.01085 Eigenvalues --- 0.01108 0.01282 0.01355 0.01489 0.01612 Eigenvalues --- 0.01939 0.02029 0.02070 0.02095 0.02127 Eigenvalues --- 0.02145 0.02158 0.02176 0.02265 0.02413 Eigenvalues --- 0.02550 0.02802 0.02888 0.03157 0.03158 Eigenvalues --- 0.03226 0.03307 0.03348 0.03420 0.03437 Eigenvalues --- 0.03533 0.03594 0.03623 0.03677 0.03815 Eigenvalues --- 0.03835 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03891 0.03926 0.03961 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04021 0.04028 Eigenvalues --- 0.04033 0.04098 0.04132 0.04135 0.04149 Eigenvalues --- 0.04177 0.04200 0.04220 0.04346 0.04399 Eigenvalues --- 0.04434 0.04474 0.04501 0.04510 0.04515 Eigenvalues --- 0.04518 0.04548 0.04609 0.04615 0.04627 Eigenvalues --- 0.04629 0.04636 0.04652 0.04709 0.04920 Eigenvalues --- 0.05054 0.05071 0.05117 0.05136 0.05161 Eigenvalues --- 0.05177 0.05223 0.05272 0.05332 0.05406 Eigenvalues --- 0.05446 0.05606 0.05630 0.05797 0.05822 Eigenvalues --- 0.05896 0.05986 0.05997 0.06007 0.06012 Eigenvalues --- 0.06061 0.06066 0.06087 0.06127 0.06208 Eigenvalues --- 0.06251 0.06267 0.06295 0.06396 0.06680 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07088 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07655 0.07720 0.07724 0.07742 0.07752 Eigenvalues --- 0.07790 0.07875 0.07907 0.07971 0.07981 Eigenvalues --- 0.08056 0.08090 0.08101 0.08143 0.08163 Eigenvalues --- 0.08199 0.08235 0.08255 0.08289 0.08323 Eigenvalues --- 0.08394 0.08505 0.08688 0.08832 0.08927 Eigenvalues --- 0.09017 0.09025 0.09270 0.09301 0.09383 Eigenvalues --- 0.09397 0.09846 0.09861 0.10025 0.10089 Eigenvalues --- 0.10184 0.10279 0.10408 0.11233 0.11456 Eigenvalues --- 0.12126 0.12129 0.12465 0.12685 0.14119 Eigenvalues --- 0.14294 0.14863 0.14873 0.15499 0.15988 Eigenvalues --- 0.17055 0.17212 0.17365 0.17454 0.17594 Eigenvalues --- 0.17831 0.18286 0.18916 0.19542 0.20672 Eigenvalues --- 0.20794 0.20935 0.21000 0.21149 0.21152 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22761 0.22940 0.23215 0.23281 Eigenvalues --- 0.24207 0.24355 0.24459 0.24478 0.24526 Eigenvalues --- 0.24571 0.24585 0.24651 0.24869 0.24926 Eigenvalues --- 0.26084 0.26800 0.26847 0.26901 0.26950 Eigenvalues --- 0.27123 0.27154 0.27533 0.27594 0.27784 Eigenvalues --- 0.27915 0.27980 0.28171 0.28228 0.28863 Eigenvalues --- 0.29249 0.29407 0.29829 0.30086 0.30302 Eigenvalues --- 0.30495 0.30745 0.30841 0.31214 0.31342 Eigenvalues --- 0.32022 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32518 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33105 Eigenvalues --- 0.33114 0.33187 0.33204 0.33221 0.33259 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33438 Eigenvalues --- 0.33487 0.33488 0.33507 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33860 Eigenvalues --- 0.33880 0.33915 0.33937 0.34011 0.34096 Eigenvalues --- 0.34314 0.34495 0.34725 0.34837 0.35108 Eigenvalues --- 0.35195 0.35341 0.35408 0.35680 0.51570 Eigenvalues --- 0.62407 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 D62 D65 D73 1 -0.55814 0.55523 -0.12340 -0.12182 0.11784 R7 D75 R6 D66 D63 1 -0.11663 -0.11628 0.11494 0.11416 0.11258 RFO step: Lambda0=2.461868465D-06 Lambda=-4.63417062D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12635007 RMS(Int)= 0.00346832 Iteration 2 RMS(Cart)= 0.00739502 RMS(Int)= 0.00055932 Iteration 3 RMS(Cart)= 0.00003380 RMS(Int)= 0.00055905 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00055905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54059 -0.00020 0.00000 0.05256 0.05278 2.59337 R2 2.42861 0.00005 0.00000 -0.00525 -0.00561 2.42300 R3 2.79432 -0.00029 0.00000 -0.00491 -0.00491 2.78940 R4 2.93966 -0.00015 0.00000 -0.00550 -0.00550 2.93416 R5 2.67486 -0.00034 0.00000 -0.03933 -0.03880 2.63606 R6 3.69750 -0.00024 0.00000 -0.00089 -0.00129 3.69621 R7 3.70914 -0.00001 0.00000 -0.01521 -0.01449 3.69465 R8 4.04618 -0.00002 0.00000 -0.01602 -0.01505 4.03113 R9 3.88030 -0.00023 0.00000 0.00454 0.00454 3.88484 R10 3.87874 0.00008 0.00000 -0.03560 -0.03560 3.84314 R11 2.39458 -0.00009 0.00000 0.00762 0.00777 2.40234 R12 4.37498 -0.00006 0.00000 -0.00343 -0.00425 4.37072 R13 2.89510 0.00001 0.00000 0.00377 0.00377 2.89887 R14 2.12318 0.00005 0.00000 0.00211 0.00211 2.12529 R15 2.69496 0.00007 0.00000 -0.00211 -0.00117 2.69380 R16 2.68916 0.00005 0.00000 -0.00107 -0.00079 2.68837 R17 2.70465 -0.00008 0.00000 0.00648 0.00658 2.71122 R18 2.72032 -0.00010 0.00000 0.00459 0.00393 2.72425 R19 2.09286 -0.00000 0.00000 -0.00018 -0.00018 2.09268 R20 2.07680 0.00004 0.00000 0.00099 0.00099 2.07779 R21 2.92913 0.00000 0.00000 0.00132 0.00129 2.93041 R22 2.09875 0.00002 0.00000 0.00080 0.00080 2.09955 R23 2.07523 -0.00010 0.00000 0.00037 -0.00087 2.07436 R24 2.88982 -0.00000 0.00000 -0.00077 -0.00104 2.88878 R25 2.07485 0.00012 0.00000 -0.00025 -0.00025 2.07460 R26 2.09634 -0.00000 0.00000 -0.00087 -0.00087 2.09546 R27 2.88104 -0.00020 0.00000 -0.00211 -0.00130 2.87974 R28 2.07985 -0.00004 0.00000 0.00331 0.00331 2.08317 R29 2.08705 -0.00000 0.00000 -0.00186 -0.00186 2.08519 R30 2.90956 0.00018 0.00000 -0.00955 -0.01005 2.89951 R31 2.29725 -0.00019 0.00000 0.00007 0.00007 2.29731 R32 2.78311 -0.00016 0.00000 -0.00009 -0.00010 2.78302 R33 2.08933 0.00001 0.00000 0.00014 0.00014 2.08947 R34 2.08388 -0.00003 0.00000 0.00019 0.00019 2.08407 R35 2.92558 -0.00006 0.00000 0.00140 0.00140 2.92698 R36 2.90704 -0.00003 0.00000 -0.00059 -0.00059 2.90645 R37 2.90972 0.00000 0.00000 -0.00066 -0.00066 2.90906 R38 2.91420 -0.00007 0.00000 -0.00061 -0.00061 2.91359 R39 2.08838 0.00000 0.00000 -0.00006 -0.00006 2.08832 R40 2.90857 -0.00000 0.00000 0.00011 0.00011 2.90868 R41 2.90911 0.00001 0.00000 -0.00014 -0.00014 2.90897 R42 2.08987 0.00000 0.00000 -0.00003 -0.00003 2.08984 R43 2.09018 0.00000 0.00000 -0.00009 -0.00009 2.09009 R44 2.90851 0.00002 0.00000 0.00018 0.00018 2.90870 R45 2.08414 -0.00001 0.00000 0.00031 0.00031 2.08446 R46 2.08697 0.00001 0.00000 0.00009 0.00009 2.08707 R47 2.90938 0.00000 0.00000 0.00010 0.00010 2.90948 R48 2.08790 -0.00000 0.00000 -0.00014 -0.00014 2.08776 R49 2.90943 -0.00002 0.00000 -0.00003 -0.00003 2.90940 R50 2.09030 -0.00000 0.00000 -0.00008 -0.00008 2.09022 R51 2.09037 -0.00001 0.00000 -0.00004 -0.00004 2.09033 R52 2.90894 -0.00001 0.00000 -0.00003 -0.00003 2.90891 R53 2.07956 0.00001 0.00000 -0.00032 -0.00032 2.07923 R54 2.08420 0.00004 0.00000 -0.00033 -0.00033 2.08387 R55 2.90475 0.00001 0.00000 0.00001 0.00001 2.90476 R56 2.09044 0.00001 0.00000 0.00000 0.00000 2.09044 R57 2.09038 -0.00000 0.00000 -0.00009 -0.00009 2.09029 R58 2.90843 0.00003 0.00000 0.00027 0.00027 2.90870 R59 2.08851 -0.00000 0.00000 -0.00011 -0.00011 2.08840 R60 2.08447 0.00002 0.00000 0.00014 0.00014 2.08460 R61 2.08998 -0.00000 0.00000 -0.00011 -0.00011 2.08987 R62 2.90622 0.00005 0.00000 0.00096 0.00096 2.90717 R63 2.91277 0.00015 0.00000 0.00049 0.00049 2.91326 R64 2.08755 -0.00000 0.00000 0.00003 0.00003 2.08758 R65 2.91076 0.00001 0.00000 -0.00036 -0.00036 2.91040 R66 2.90855 0.00000 0.00000 0.00011 0.00011 2.90866 R67 2.90824 -0.00006 0.00000 0.00021 0.00021 2.90844 R68 2.93390 -0.00002 0.00000 -0.00114 -0.00113 2.93276 R69 2.08440 -0.00000 0.00000 0.00031 0.00031 2.08471 R70 2.08495 0.00002 0.00000 0.00019 0.00019 2.08514 R71 2.90735 -0.00001 0.00000 -0.00065 -0.00064 2.90670 R72 2.08983 0.00000 0.00000 0.00007 0.00007 2.08990 R73 2.09017 0.00000 0.00000 0.00014 0.00014 2.09030 R74 2.91075 -0.00001 0.00000 -0.00029 -0.00029 2.91046 R75 2.08765 0.00001 0.00000 0.00014 0.00014 2.08779 R76 2.90845 -0.00001 0.00000 -0.00007 -0.00007 2.90838 R77 2.08965 0.00000 0.00000 0.00004 0.00004 2.08970 R78 2.08983 0.00000 0.00000 0.00008 0.00008 2.08991 R79 2.90882 -0.00001 0.00000 -0.00018 -0.00018 2.90865 R80 2.08983 -0.00001 0.00000 -0.00003 -0.00003 2.08980 R81 2.08982 0.00000 0.00000 0.00007 0.00007 2.08989 R82 2.90869 0.00001 0.00000 0.00002 0.00002 2.90870 R83 2.09087 -0.00001 0.00000 -0.00008 -0.00008 2.09079 R84 2.08674 0.00001 0.00000 0.00014 0.00014 2.08688 R85 2.90750 0.00002 0.00000 0.00044 0.00044 2.90795 R86 2.08791 -0.00000 0.00000 0.00008 0.00008 2.08799 R87 2.90290 0.00019 0.00000 -0.00376 -0.00354 2.89937 R88 2.08299 0.00009 0.00000 0.00045 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0.00029 1.03673 D348 -1.04781 -0.00001 0.00000 -0.00056 -0.00056 -1.04837 D349 1.04433 -0.00001 0.00000 -0.00075 -0.00075 1.04359 D350 3.14116 0.00000 0.00000 -0.00043 -0.00043 3.14073 D351 3.12278 -0.00001 0.00000 -0.00051 -0.00051 3.12227 D352 -1.06827 -0.00001 0.00000 -0.00070 -0.00070 -1.06897 D353 1.02856 0.00000 0.00000 -0.00038 -0.00038 1.02818 D354 1.05907 -0.00002 0.00000 -0.00043 -0.00043 1.05864 D355 -3.13198 -0.00002 0.00000 -0.00062 -0.00062 -3.13259 D356 -1.03515 -0.00001 0.00000 -0.00030 -0.00030 -1.03545 D357 0.56330 0.00003 0.00000 0.08927 0.08905 0.65235 D358 -1.50006 0.00001 0.00000 0.10068 0.10081 -1.39925 D359 2.67553 0.00002 0.00000 0.09426 0.09387 2.76941 D360 2.68694 0.00001 0.00000 0.08578 0.08559 2.77253 D361 0.62358 -0.00002 0.00000 0.09719 0.09736 0.72093 D362 -1.48401 -0.00000 0.00000 0.09078 0.09041 -1.39360 D363 -1.46111 0.00012 0.00000 0.09088 0.09098 -1.37013 D364 2.75871 0.00009 0.00000 0.10228 0.10275 2.86145 D365 0.65112 0.00011 0.00000 0.09587 0.09580 0.74692 D366 -0.31815 -0.00001 0.00000 -0.02733 -0.02704 -0.34519 D367 -2.44291 0.00000 0.00000 -0.03002 -0.02981 -2.47272 D368 1.72158 0.00000 0.00000 -0.03160 -0.03152 1.69005 D369 1.76044 -0.00000 0.00000 -0.02985 -0.02977 1.73067 D370 -0.36432 0.00000 0.00000 -0.03254 -0.03254 -0.39686 D371 -2.48302 0.00000 0.00000 -0.03412 -0.03425 -2.51727 D372 -2.42700 -0.00001 0.00000 -0.02976 -0.02962 -2.45662 D373 1.73142 -0.00000 0.00000 -0.03245 -0.03238 1.69904 D374 -0.38728 -0.00000 0.00000 -0.03403 -0.03409 -0.42137 D375 3.14005 0.00005 0.00000 -0.00297 -0.00294 3.13711 D376 -1.04798 0.00001 0.00000 -0.00479 -0.00476 -1.05274 D377 1.04539 0.00000 0.00000 -0.00538 -0.00536 1.04004 D378 1.05259 -0.00001 0.00000 -0.00465 -0.00467 1.04792 D379 -3.13545 -0.00004 0.00000 -0.00648 -0.00649 3.14124 D380 -1.04207 -0.00005 0.00000 -0.00707 -0.00709 -1.04916 D381 -1.05260 0.00004 0.00000 -0.00346 -0.00347 -1.05607 D382 1.04255 -0.00000 0.00000 -0.00528 -0.00529 1.03726 D383 3.13592 -0.00001 0.00000 -0.00588 -0.00589 3.13004 D384 -3.13263 0.00001 0.00000 0.00116 0.00114 -3.13149 D385 -1.03946 0.00001 0.00000 0.00106 0.00104 -1.03842 D386 1.05728 0.00001 0.00000 0.00138 0.00136 1.05864 D387 -1.05008 -0.00012 0.00000 -0.00124 -0.00121 -1.05128 D388 1.04310 -0.00011 0.00000 -0.00134 -0.00131 1.04179 D389 3.13983 -0.00012 0.00000 -0.00102 -0.00099 3.13884 D390 1.05236 0.00011 0.00000 0.00084 0.00082 1.05318 D391 -3.13766 0.00012 0.00000 0.00074 0.00072 -3.13693 D392 -1.04092 0.00011 0.00000 0.00105 0.00104 -1.03988 D393 -1.02967 -0.00012 0.00000 -0.03941 -0.03942 -1.06909 D394 1.06467 -0.00012 0.00000 -0.03823 -0.03824 1.02643 D395 -3.12442 -0.00008 0.00000 -0.03615 -0.03616 3.12260 D396 -3.11321 -0.00010 0.00000 -0.03672 -0.03669 3.13328 D397 -1.01887 -0.00011 0.00000 -0.03554 -0.03551 -1.05438 D398 1.07523 -0.00006 0.00000 -0.03346 -0.03344 1.04179 D399 1.06646 -0.00005 0.00000 -0.03722 -0.03724 1.02922 D400 -3.12238 -0.00006 0.00000 -0.03604 -0.03606 3.12474 D401 -1.02829 -0.00001 0.00000 -0.03397 -0.03399 -1.06227 D402 -1.66282 0.00000 0.00000 0.01566 0.01560 -1.64722 D403 2.54407 0.00000 0.00000 0.01130 0.01125 2.55531 D404 0.40105 0.00003 0.00000 0.01644 0.01639 0.41744 D405 1.35565 0.00001 0.00000 0.02100 0.02104 1.37669 D406 -0.72064 0.00001 0.00000 0.01664 0.01668 -0.70396 D407 -2.86366 0.00004 0.00000 0.02178 0.02183 -2.84183 D408 1.65956 0.00001 0.00000 -0.02110 -0.02113 1.63843 D409 -0.39591 -0.00002 0.00000 -0.02147 -0.02151 -0.41743 D410 -2.53989 0.00003 0.00000 -0.01661 -0.01667 -2.55656 D411 -1.36946 -0.00002 0.00000 -0.02808 -0.02807 -1.39753 D412 2.85825 -0.00006 0.00000 -0.02845 -0.02846 2.82980 D413 0.71428 -0.00000 0.00000 -0.02359 -0.02362 0.69066 D414 2.54717 -0.00001 0.00000 -0.00280 -0.00280 2.54436 D415 -1.64276 -0.00001 0.00000 -0.00362 -0.00363 -1.64639 D416 0.42581 -0.00001 0.00000 -0.00374 -0.00374 0.42207 D417 0.49113 0.00000 0.00000 -0.00754 -0.00754 0.48359 D418 2.58439 0.00000 0.00000 -0.00837 -0.00836 2.57603 D419 -1.63023 -0.00000 0.00000 -0.00848 -0.00848 -1.63871 D420 -1.67790 0.00000 0.00000 -0.00516 -0.00517 -1.68307 D421 0.41535 0.00000 0.00000 -0.00599 -0.00599 0.40936 D422 2.48392 -0.00000 0.00000 -0.00610 -0.00611 2.47781 D423 -0.41253 0.00001 0.00000 0.02204 0.02202 -0.39050 D424 -2.53302 -0.00000 0.00000 0.02336 0.02336 -2.50966 D425 1.65867 0.00000 0.00000 0.02438 0.02437 1.68303 D426 1.64866 0.00002 0.00000 0.02653 0.02651 1.67517 D427 -0.47184 0.00001 0.00000 0.02785 0.02785 -0.44399 D428 -2.56334 0.00001 0.00000 0.02887 0.02885 -2.53448 D429 -2.47811 0.00003 0.00000 0.02595 0.02594 -2.45217 D430 1.68458 0.00001 0.00000 0.02726 0.02728 1.71186 D431 -0.40692 0.00002 0.00000 0.02828 0.02828 -0.37864 D432 -0.00754 -0.00001 0.00000 -0.01061 -0.01062 -0.01815 D433 2.09826 -0.00000 0.00000 -0.01201 -0.01203 2.08623 D434 -2.07754 -0.00000 0.00000 -0.01372 -0.01372 -2.09126 D435 -2.11492 -0.00001 0.00000 -0.01177 -0.01177 -2.12669 D436 -0.00913 -0.00000 0.00000 -0.01317 -0.01318 -0.02230 D437 2.09826 -0.00000 0.00000 -0.01488 -0.01487 2.08339 D438 2.05814 -0.00000 0.00000 -0.01020 -0.01021 2.04793 D439 -2.11925 0.00000 0.00000 -0.01161 -0.01162 -2.13087 D440 -0.01186 0.00000 0.00000 -0.01331 -0.01331 -0.02518 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.686303 0.001800 NO RMS Displacement 0.127280 0.001200 NO Predicted change in Energy=-4.732266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.520138 1.135009 0.681222 2 1 0 0.889166 -0.019787 0.038090 3 8 0 -0.729974 1.015791 0.940139 4 3 0 -2.106909 -0.189958 0.250244 5 8 0 -0.705222 -1.329325 -0.497834 6 6 0 0.499767 -1.352806 -0.093399 7 8 0 -3.559028 -1.468518 -0.648143 8 8 0 -2.737967 -0.813475 2.104745 9 6 0 -4.893930 -1.596876 -0.164823 10 1 0 -5.576449 -0.982565 -0.783790 11 1 0 -4.902660 -1.204973 0.862443 12 6 0 -3.317102 -2.532364 -1.561137 13 1 0 -3.771204 -2.296824 -2.547399 14 1 0 -2.227995 -2.618165 -1.668089 15 6 0 -2.252551 -0.100141 3.251018 16 1 0 -1.861593 0.861967 2.895018 17 1 0 -3.085147 0.058735 3.965957 18 6 0 -2.463430 -2.222305 2.239173 19 1 0 -1.802589 -2.515221 1.406888 20 1 0 -3.406836 -2.788231 2.153865 21 6 0 1.453244 1.000941 1.817082 22 6 0 2.191031 0.810201 2.764276 23 6 0 0.621049 3.599154 0.257120 24 1 0 1.234775 3.733682 1.166963 25 1 0 -0.437360 3.631032 0.565362 26 6 0 0.916454 2.211755 -0.364915 27 6 0 0.923660 4.717783 -0.754128 28 1 0 0.704885 5.697181 -0.291377 29 6 0 2.408348 4.654966 -1.155268 30 1 0 3.046901 4.808612 -0.265522 31 1 0 2.644301 5.464754 -1.870720 32 6 0 2.400498 2.170322 -0.771940 33 1 0 2.639767 1.189328 -1.215916 34 1 0 3.039128 2.284364 0.121877 35 6 0 2.709626 3.284696 -1.788338 36 1 0 3.776331 3.233240 -2.071303 37 6 0 1.833152 3.094338 -3.039691 38 1 0 2.063435 3.876728 -3.786877 39 1 0 2.054754 2.118211 -3.510480 40 6 0 0.039864 2.049461 -1.622853 41 1 0 -1.019195 2.077105 -1.325783 42 1 0 0.219402 1.057668 -2.070220 43 6 0 0.046203 4.528535 -2.004684 44 1 0 -1.023218 4.586703 -1.727796 45 1 0 0.240666 5.339511 -2.731342 46 6 0 0.347938 3.159602 -2.640425 47 1 0 -0.284326 3.020018 -3.536012 48 6 0 2.998864 -1.720324 -0.351920 49 1 0 3.196320 -0.635778 -0.311260 50 1 0 3.028653 -2.087042 0.690993 51 6 0 4.083373 -2.422865 -1.186776 52 1 0 5.075761 -2.213250 -0.749063 53 6 0 1.603705 -1.980384 -0.954025 54 6 0 1.569919 -1.483204 -2.410200 55 1 0 1.735656 -0.392793 -2.433407 56 1 0 0.567875 -1.667165 -2.833964 57 6 0 4.035368 -1.896985 -2.633533 58 1 0 4.827611 -2.376456 -3.238132 59 1 0 4.229680 -0.808115 -2.645787 60 6 0 2.652115 -2.189686 -3.244270 61 1 0 2.618388 -1.812943 -4.282313 62 6 0 2.397132 -3.707444 -3.236536 63 1 0 1.411540 -3.926658 -3.687525 64 1 0 3.159103 -4.225093 -3.848522 65 6 0 3.826833 -3.940527 -1.183497 66 1 0 3.876532 -4.329371 -0.149433 67 1 0 4.609803 -4.460766 -1.766054 68 6 0 1.359193 -3.512942 -0.959309 69 1 0 1.365067 -3.890952 0.080496 70 1 0 0.357343 -3.717325 -1.376522 71 6 0 2.440866 -4.227377 -1.788482 72 1 0 2.248362 -5.315346 -1.778050 73 1 0 0.672356 -1.565610 0.997369 74 6 0 -1.174976 -1.002630 3.839742 75 6 0 -1.787655 -2.389794 3.606479 76 6 0 -5.252529 -3.102146 -0.266144 77 6 0 -4.001180 -3.736616 -0.914091 78 1 0 -6.144033 -3.247325 -0.898174 79 1 0 -5.472074 -3.541560 0.720024 80 1 0 -4.246176 -4.531591 -1.636891 81 1 0 -3.338068 -4.165124 -0.143715 82 1 0 -0.964075 -0.790290 4.900854 83 1 0 -0.242058 -0.876275 3.264691 84 1 0 -2.538067 -2.606801 4.387154 85 1 0 -1.047807 -3.206965 3.610070 86 6 0 3.103703 0.541097 3.888323 87 6 0 3.988016 -0.673960 3.527799 88 1 0 4.687166 -0.895097 4.354598 89 1 0 3.367632 -1.569075 3.346693 90 1 0 4.576324 -0.476292 2.615081 91 6 0 3.994569 1.777327 4.136709 92 1 0 4.691013 1.582360 4.972148 93 1 0 4.587908 2.020250 3.237971 94 1 0 3.381087 2.658390 4.393369 95 6 0 2.281562 0.229019 5.157707 96 1 0 1.649212 1.088600 5.436610 97 1 0 1.623579 -0.642872 4.995835 98 1 0 2.957591 0.006341 6.002949 99 8 0 -3.297182 1.308280 -0.438573 100 6 0 -3.930963 1.483442 -1.697759 101 1 0 -3.284651 2.103995 -2.351395 102 6 0 -3.513280 2.508584 0.293776 103 1 0 -2.790636 3.278771 -0.039173 104 1 0 -3.327845 2.293633 1.355428 105 6 0 -5.252455 2.205653 -1.381109 106 1 0 -5.534418 2.906410 -2.182934 107 1 0 -6.071881 1.477838 -1.267332 108 6 0 -4.961867 2.919469 -0.032672 109 1 0 -5.062992 4.014260 -0.101911 110 1 0 -5.652184 2.568561 0.751095 111 1 0 -4.049472 0.489438 -2.150101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0716979 0.0607923 0.0543061 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6626.8519890516 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6626.5903665553 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70963 LenP2D= 175162. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999485 -0.015512 0.008734 0.026704 Ang= -3.68 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105743907. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 5926. Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 5922 1885. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 5926. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 5186 4050. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79148085 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70963 LenP2D= 175162. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000488671 0.000057234 -0.000024705 2 1 0.000166338 0.001905300 -0.000124129 3 8 0.000737947 -0.000185177 0.001023356 4 3 0.000043925 0.000561383 0.000571028 5 8 0.000123094 0.000399948 -0.000415717 6 6 -0.000019706 -0.002769268 -0.000306531 7 8 -0.000919410 0.000321250 0.000883555 8 8 -0.001083718 0.000676941 0.001265356 9 6 -0.000106997 -0.000285531 -0.000211008 10 1 0.000054302 0.000035534 -0.000011462 11 1 -0.000246541 -0.000111592 0.000137201 12 6 0.000313454 0.000065311 -0.000206018 13 1 -0.000001673 0.000099499 -0.000067936 14 1 0.000271408 0.000005197 0.000055114 15 6 0.000130166 -0.000190763 -0.000045814 16 1 -0.000460296 0.000057386 -0.000144176 17 1 0.000077596 0.000061447 0.000029716 18 6 0.000881576 -0.000313242 -0.001017644 19 1 0.000040083 0.000124724 -0.000023726 20 1 -0.000133514 -0.000362336 -0.000336692 21 6 0.000128743 -0.000139699 -0.000143114 22 6 0.000038472 -0.000037975 0.000068444 23 6 0.000129649 -0.000037823 -0.000023224 24 1 -0.000010899 0.000022736 -0.000002636 25 1 0.000028079 -0.000072648 0.000050622 26 6 -0.000154807 -0.000116874 -0.000087399 27 6 0.000017473 -0.000028800 -0.000011406 28 1 0.000011291 0.000001309 0.000004612 29 6 -0.000027532 0.000011400 0.000026548 30 1 -0.000001122 0.000003561 0.000003424 31 1 0.000012585 0.000003016 0.000004801 32 6 0.000012709 0.000082997 0.000026096 33 1 -0.000027530 0.000011153 0.000016880 34 1 0.000005562 -0.000008377 0.000018281 35 6 -0.000017454 -0.000031601 -0.000046690 36 1 -0.000000039 0.000000459 0.000001700 37 6 0.000010608 0.000037486 0.000024946 38 1 0.000003910 0.000006049 0.000003829 39 1 -0.000006955 0.000017201 -0.000002746 40 6 -0.000095241 -0.000051011 -0.000000530 41 1 -0.000049855 0.000022940 -0.000043504 42 1 -0.000032820 -0.000085299 0.000064506 43 6 0.000004466 0.000012191 0.000031743 44 1 0.000014451 0.000006187 0.000000087 45 1 0.000003134 0.000006235 0.000011882 46 6 -0.000005657 -0.000027985 -0.000018881 47 1 0.000002142 0.000007471 0.000002352 48 6 0.000006092 -0.000007388 0.000011867 49 1 -0.000027016 0.000030144 0.000003353 50 1 -0.000172410 -0.000074340 -0.000050161 51 6 -0.000032370 0.000056045 -0.000049282 52 1 -0.000007489 -0.000000722 -0.000038888 53 6 -0.000033363 0.000020313 -0.000011210 54 6 -0.000004088 0.000013703 -0.000038805 55 1 0.000018820 0.000015988 -0.000011125 56 1 0.000083464 -0.000113669 0.000066762 57 6 -0.000021734 -0.000017164 0.000017393 58 1 0.000002751 0.000011452 -0.000012538 59 1 0.000009293 0.000004059 0.000006126 60 6 -0.000020898 0.000030738 -0.000005475 61 1 -0.000009194 0.000008588 -0.000007192 62 6 -0.000001131 -0.000059777 0.000034953 63 1 0.000000913 0.000004665 -0.000001099 64 1 -0.000002335 0.000006733 -0.000002374 65 6 -0.000019080 -0.000010434 0.000004848 66 1 0.000004245 0.000007659 -0.000003826 67 1 0.000002596 0.000007764 -0.000009576 68 6 -0.000035575 -0.000062870 0.000019687 69 1 -0.000011779 0.000009949 -0.000014683 70 1 0.000003470 0.000005622 0.000007004 71 6 -0.000019573 0.000058601 -0.000005937 72 1 0.000010166 0.000003509 -0.000013434 73 1 0.000008174 0.000248232 0.000225184 74 6 -0.000596779 0.000303244 -0.001035301 75 6 0.000613286 0.000407916 0.000465903 76 6 0.000034998 -0.000069679 -0.000194558 77 6 0.000101244 -0.000084294 -0.000085849 78 1 -0.000008346 -0.000061855 -0.000024217 79 1 0.000028334 -0.000032938 -0.000033249 80 1 0.000035686 -0.000036867 0.000035733 81 1 -0.000060130 -0.000016507 0.000025502 82 1 -0.000193853 -0.000075203 0.000162801 83 1 -0.000081500 0.000312986 0.000055306 84 1 0.000006961 0.000197909 0.000084966 85 1 0.000158641 -0.000173805 0.000210940 86 6 -0.000002845 -0.000112929 -0.000089966 87 6 -0.000218163 0.000327674 -0.000130117 88 1 0.000019978 -0.000049027 -0.000001595 89 1 0.000078496 -0.000087435 0.000002697 90 1 -0.000047447 -0.000074587 -0.000040675 91 6 0.000111089 -0.000075698 0.000219975 92 1 -0.000003677 -0.000021334 -0.000015841 93 1 0.000044756 -0.000011791 -0.000035510 94 1 0.000024530 -0.000019457 0.000012561 95 6 0.000217588 0.001005107 0.000288783 96 1 -0.000524461 -0.000323884 -0.000058885 97 1 0.000663797 -0.000600100 -0.000223565 98 1 0.000026849 -0.000000420 0.000013927 99 8 0.000221738 -0.000406787 -0.001020073 100 6 -0.000038226 0.000021870 0.000008708 101 1 -0.000029234 0.000010120 -0.000022130 102 6 0.000056199 -0.000002001 0.000089278 103 1 0.000043023 -0.000040104 0.000069925 104 1 0.000115309 -0.000088525 0.000056792 105 6 0.000006355 -0.000016089 -0.000009936 106 1 0.000002807 0.000000101 0.000009119 107 1 -0.000025465 -0.000019712 0.000014421 108 6 0.000019607 -0.000042853 0.000041399 109 1 -0.000017870 -0.000001789 -0.000013522 110 1 0.000016061 0.000037464 0.000011776 111 1 0.000095988 -0.000043667 0.000022512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769268 RMS 0.000296602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002592482 RMS 0.000240412 Search for a saddle point. Step number 6 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01891 0.00001 0.00015 0.00025 0.00043 Eigenvalues --- 0.00067 0.00077 0.00161 0.00218 0.00265 Eigenvalues --- 0.00323 0.00357 0.00368 0.00385 0.00405 Eigenvalues --- 0.00421 0.00496 0.00515 0.00573 0.00615 Eigenvalues --- 0.00623 0.00751 0.00833 0.00874 0.00895 Eigenvalues --- 0.00907 0.00923 0.00941 0.00971 0.01007 Eigenvalues --- 0.01030 0.01068 0.01074 0.01081 0.01085 Eigenvalues --- 0.01112 0.01283 0.01367 0.01490 0.01615 Eigenvalues --- 0.01944 0.02030 0.02070 0.02096 0.02127 Eigenvalues --- 0.02143 0.02158 0.02177 0.02264 0.02415 Eigenvalues --- 0.02549 0.02802 0.02892 0.03157 0.03158 Eigenvalues --- 0.03227 0.03309 0.03348 0.03420 0.03437 Eigenvalues --- 0.03535 0.03591 0.03619 0.03677 0.03815 Eigenvalues --- 0.03835 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03884 0.03926 0.03961 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04021 0.04028 Eigenvalues --- 0.04033 0.04097 0.04132 0.04135 0.04149 Eigenvalues --- 0.04177 0.04200 0.04220 0.04350 0.04399 Eigenvalues --- 0.04436 0.04474 0.04501 0.04510 0.04515 Eigenvalues --- 0.04518 0.04548 0.04609 0.04614 0.04627 Eigenvalues --- 0.04629 0.04637 0.04652 0.04709 0.04919 Eigenvalues --- 0.05054 0.05070 0.05115 0.05136 0.05161 Eigenvalues --- 0.05177 0.05222 0.05272 0.05331 0.05405 Eigenvalues --- 0.05445 0.05606 0.05629 0.05795 0.05822 Eigenvalues --- 0.05896 0.05985 0.05997 0.06007 0.06011 Eigenvalues --- 0.06061 0.06066 0.06086 0.06125 0.06208 Eigenvalues --- 0.06251 0.06267 0.06295 0.06396 0.06679 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07088 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07655 0.07719 0.07724 0.07742 0.07752 Eigenvalues --- 0.07790 0.07875 0.07907 0.07971 0.07981 Eigenvalues --- 0.08052 0.08088 0.08100 0.08143 0.08163 Eigenvalues --- 0.08189 0.08234 0.08253 0.08289 0.08322 Eigenvalues --- 0.08382 0.08504 0.08687 0.08830 0.08927 Eigenvalues --- 0.09017 0.09023 0.09267 0.09301 0.09383 Eigenvalues --- 0.09397 0.09846 0.09860 0.10027 0.10089 Eigenvalues --- 0.10184 0.10279 0.10411 0.11230 0.11458 Eigenvalues --- 0.12126 0.12129 0.12468 0.12685 0.14135 Eigenvalues --- 0.14294 0.14863 0.14873 0.15500 0.16006 Eigenvalues --- 0.17056 0.17213 0.17365 0.17454 0.17595 Eigenvalues --- 0.17837 0.18289 0.18869 0.19530 0.20649 Eigenvalues --- 0.20794 0.20935 0.21000 0.21149 0.21152 Eigenvalues --- 0.22092 0.22291 0.22313 0.22351 0.22481 Eigenvalues --- 0.22670 0.22762 0.22941 0.23220 0.23275 Eigenvalues --- 0.24207 0.24354 0.24457 0.24477 0.24518 Eigenvalues --- 0.24570 0.24580 0.24651 0.24866 0.24931 Eigenvalues --- 0.26025 0.26800 0.26847 0.26902 0.26953 Eigenvalues --- 0.27123 0.27154 0.27533 0.27595 0.27785 Eigenvalues --- 0.27914 0.27981 0.28150 0.28199 0.28864 Eigenvalues --- 0.29240 0.29407 0.29831 0.30085 0.30301 Eigenvalues --- 0.30439 0.30743 0.30839 0.31190 0.31339 Eigenvalues --- 0.31998 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32516 0.32542 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32802 0.32838 0.32988 0.33023 Eigenvalues --- 0.33035 0.33056 0.33076 0.33095 0.33105 Eigenvalues --- 0.33114 0.33187 0.33204 0.33221 0.33259 Eigenvalues --- 0.33377 0.33381 0.33411 0.33427 0.33439 Eigenvalues --- 0.33486 0.33489 0.33507 0.33550 0.33719 Eigenvalues --- 0.33762 0.33783 0.33803 0.33818 0.33860 Eigenvalues --- 0.33879 0.33915 0.33937 0.34011 0.34096 Eigenvalues --- 0.34313 0.34496 0.34725 0.34823 0.35109 Eigenvalues --- 0.35196 0.35339 0.35410 0.35680 0.51576 Eigenvalues --- 0.62398 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 D66 D62 D73 1 -0.55880 0.55696 0.12280 -0.12201 0.11819 R7 D75 R6 D63 D65 1 -0.11746 -0.11581 0.11487 0.11379 -0.11300 RFO step: Lambda0=1.311030961D-04 Lambda=-1.02928176D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06629362 RMS(Int)= 0.00097778 Iteration 2 RMS(Cart)= 0.00224322 RMS(Int)= 0.00010376 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00010375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59337 -0.00013 0.00000 -0.05543 -0.05519 2.53819 R2 2.42300 -0.00005 0.00000 0.00648 0.00656 2.42957 R3 2.78940 0.00045 0.00000 0.00451 0.00451 2.79392 R4 2.93416 0.00016 0.00000 0.00508 0.00508 2.93925 R5 2.63606 -0.00179 0.00000 0.03608 0.03626 2.67231 R6 3.69621 0.00070 0.00000 -0.00132 -0.00142 3.69479 R7 3.69465 -0.00036 0.00000 0.00993 0.00966 3.70430 R8 4.03113 0.00039 0.00000 -0.00152 -0.00139 4.02974 R9 3.88484 0.00083 0.00000 0.01719 0.01719 3.90202 R10 3.84314 -0.00011 0.00000 0.01313 0.01313 3.85626 R11 2.40234 -0.00033 0.00000 -0.00809 -0.00813 2.39421 R12 4.37072 -0.00004 0.00000 0.01341 0.01329 4.38401 R13 2.89887 -0.00028 0.00000 -0.00336 -0.00336 2.89551 R14 2.12529 -0.00016 0.00000 -0.00175 -0.00175 2.12354 R15 2.69380 0.00007 0.00000 0.00065 0.00081 2.69461 R16 2.68837 -0.00019 0.00000 -0.00037 -0.00015 2.68822 R17 2.71122 0.00036 0.00000 -0.00159 -0.00159 2.70963 R18 2.72425 0.00028 0.00000 -0.00082 -0.00093 2.72332 R19 2.09268 -0.00006 0.00000 -0.00031 -0.00031 2.09237 R20 2.07779 -0.00009 0.00000 -0.00070 -0.00070 2.07709 R21 2.93041 -0.00016 0.00000 -0.00082 -0.00090 2.92951 R22 2.09955 -0.00008 0.00000 -0.00061 -0.00061 2.09895 R23 2.07436 0.00023 0.00000 0.00112 0.00108 2.07544 R24 2.88878 -0.00002 0.00000 0.00040 0.00043 2.88921 R25 2.07460 -0.00023 0.00000 0.00028 0.00028 2.07489 R26 2.09546 -0.00008 0.00000 0.00020 0.00020 2.09566 R27 2.87974 0.00039 0.00000 0.00099 0.00112 2.88086 R28 2.08317 0.00003 0.00000 -0.00135 -0.00135 2.08182 R29 2.08519 -0.00012 0.00000 0.00065 0.00065 2.08583 R30 2.89951 -0.00045 0.00000 0.00289 0.00282 2.90233 R31 2.29731 0.00025 0.00000 -0.00012 -0.00012 2.29719 R32 2.78302 0.00029 0.00000 0.00016 0.00016 2.78318 R33 2.08947 -0.00001 0.00000 -0.00011 -0.00011 2.08936 R34 2.08407 -0.00005 0.00000 -0.00014 -0.00014 2.08392 R35 2.92698 0.00007 0.00000 -0.00139 -0.00139 2.92559 R36 2.90645 0.00004 0.00000 0.00036 0.00037 2.90682 R37 2.90906 -0.00003 0.00000 0.00040 0.00040 2.90946 R38 2.91359 0.00009 0.00000 0.00020 0.00020 2.91378 R39 2.08832 -0.00001 0.00000 0.00005 0.00005 2.08837 R40 2.90868 -0.00002 0.00000 -0.00013 -0.00013 2.90855 R41 2.90897 0.00001 0.00000 0.00013 0.00014 2.90911 R42 2.08984 -0.00000 0.00000 0.00002 0.00002 2.08986 R43 2.09009 0.00000 0.00000 0.00008 0.00008 2.09017 R44 2.90870 -0.00004 0.00000 -0.00022 -0.00022 2.90848 R45 2.08446 0.00001 0.00000 -0.00027 -0.00027 2.08418 R46 2.08707 -0.00001 0.00000 -0.00003 -0.00003 2.08704 R47 2.90948 -0.00000 0.00000 -0.00001 -0.00001 2.90947 R48 2.08776 -0.00000 0.00000 0.00011 0.00011 2.08787 R49 2.90940 0.00005 0.00000 0.00011 0.00011 2.90951 R50 2.09022 -0.00000 0.00000 0.00005 0.00005 2.09027 R51 2.09033 0.00001 0.00000 0.00005 0.00005 2.09038 R52 2.90891 0.00002 0.00000 0.00008 0.00008 2.90899 R53 2.07923 0.00006 0.00000 0.00007 0.00007 2.07931 R54 2.08387 -0.00005 0.00000 0.00039 0.00039 2.08425 R55 2.90476 -0.00002 0.00000 -0.00006 -0.00006 2.90470 R56 2.09044 -0.00001 0.00000 -0.00001 -0.00001 2.09043 R57 2.09029 0.00000 0.00000 0.00008 0.00008 2.09036 R58 2.90870 -0.00005 0.00000 -0.00022 -0.00022 2.90848 R59 2.08840 0.00000 0.00000 0.00011 0.00011 2.08851 R60 2.08460 -0.00003 0.00000 -0.00024 -0.00024 2.08436 R61 2.08987 0.00001 0.00000 -0.00003 -0.00003 2.08983 R62 2.90717 -0.00003 0.00000 -0.00063 -0.00063 2.90655 R63 2.91326 -0.00019 0.00000 -0.00030 -0.00030 2.91297 R64 2.08758 0.00001 0.00000 -0.00004 -0.00004 2.08755 R65 2.91040 -0.00000 0.00000 0.00034 0.00034 2.91074 R66 2.90866 0.00003 0.00000 -0.00010 -0.00010 2.90856 R67 2.90844 0.00005 0.00000 -0.00031 -0.00031 2.90813 R68 2.93276 -0.00003 0.00000 0.00118 0.00118 2.93394 R69 2.08471 -0.00001 0.00000 -0.00033 -0.00033 2.08438 R70 2.08514 -0.00008 0.00000 -0.00013 -0.00013 2.08501 R71 2.90670 -0.00002 0.00000 0.00042 0.00042 2.90712 R72 2.08990 -0.00000 0.00000 -0.00007 -0.00007 2.08984 R73 2.09030 -0.00000 0.00000 -0.00009 -0.00009 2.09021 R74 2.91046 0.00001 0.00000 0.00025 0.00025 2.91072 R75 2.08779 -0.00001 0.00000 -0.00013 -0.00013 2.08766 R76 2.90838 -0.00002 0.00000 -0.00003 -0.00003 2.90835 R77 2.08970 -0.00000 0.00000 -0.00004 -0.00004 2.08966 R78 2.08991 -0.00000 0.00000 -0.00007 -0.00007 2.08984 R79 2.90865 0.00002 0.00000 0.00011 0.00011 2.90876 R80 2.08980 0.00001 0.00000 0.00000 0.00000 2.08980 R81 2.08989 -0.00000 0.00000 -0.00006 -0.00006 2.08983 R82 2.90870 0.00001 0.00000 -0.00004 -0.00004 2.90866 R83 2.09079 0.00002 0.00000 -0.00001 -0.00001 2.09078 R84 2.08688 0.00000 0.00000 -0.00004 -0.00004 2.08684 R85 2.90795 -0.00003 0.00000 -0.00030 -0.00030 2.90764 R86 2.08799 0.00000 0.00000 -0.00008 -0.00008 2.08791 R87 2.89937 -0.00038 0.00000 0.00089 0.00094 2.90031 R88 2.08344 -0.00018 0.00000 -0.00045 -0.00045 2.08299 R89 2.08469 -0.00010 0.00000 -0.00023 -0.00023 2.08446 R90 2.08698 -0.00001 0.00000 -0.00043 -0.00043 2.08655 R91 2.08312 0.00000 0.00000 -0.00026 -0.00026 2.08286 R92 2.92038 0.00020 0.00000 0.00107 0.00086 2.92125 R93 2.08326 -0.00002 0.00000 -0.00007 -0.00007 2.08319 R94 2.08197 0.00001 0.00000 -0.00001 -0.00001 2.08196 R95 2.08252 -0.00001 0.00000 -0.00004 -0.00004 2.08248 R96 2.08454 -0.00006 0.00000 -0.00085 -0.00085 2.08369 R97 2.92044 -0.00007 0.00000 -0.00021 -0.00021 2.92023 R98 2.91753 0.00017 0.00000 0.00072 0.00072 2.91826 R99 2.91817 -0.00019 0.00000 -0.00063 -0.00063 2.91754 R100 2.08839 0.00001 0.00000 0.00005 0.00005 2.08844 R101 2.08634 -0.00011 0.00000 -0.00044 -0.00044 2.08590 R102 2.08576 -0.00004 0.00000 0.00001 0.00001 2.08576 R103 2.08813 0.00001 0.00000 0.00012 0.00012 2.08825 R104 2.08624 -0.00000 0.00000 -0.00004 -0.00004 2.08620 R105 2.08599 -0.00000 0.00000 0.00004 0.00004 2.08603 R106 2.08430 0.00058 0.00000 0.00230 0.00230 2.08660 R107 2.08670 -0.00089 0.00000 -0.00217 -0.00217 2.08454 R108 2.08816 0.00001 0.00000 0.00002 0.00002 2.08818 R109 2.68442 0.00001 0.00000 0.00131 0.00130 2.68572 R110 2.68830 -0.00005 0.00000 -0.00049 -0.00046 2.68785 R111 2.09585 -0.00004 0.00000 -0.00001 -0.00001 2.09583 R112 2.90809 0.00001 0.00000 -0.00029 -0.00025 2.90784 R113 2.07586 -0.00003 0.00000 -0.00048 -0.00048 2.07539 R114 2.09262 0.00008 0.00000 -0.00006 -0.00006 2.09256 R115 2.07672 -0.00005 0.00000 -0.00066 -0.00066 2.07606 R116 2.91153 0.00001 0.00000 -0.00012 -0.00018 2.91135 R117 2.08169 0.00000 0.00000 0.00007 0.00007 2.08176 R118 2.08223 0.00000 0.00000 0.00009 0.00009 2.08232 R119 2.93502 -0.00001 0.00000 0.00020 0.00018 2.93519 R120 2.08178 0.00000 0.00000 0.00006 0.00006 2.08184 R121 2.08210 -0.00000 0.00000 0.00009 0.00009 2.08219 A1 1.85310 -0.00037 0.00000 0.00796 0.00789 1.86098 A2 1.68525 -0.00016 0.00000 0.00906 0.00903 1.69429 A3 1.77129 0.00046 0.00000 0.00521 0.00535 1.77664 A4 2.04036 0.00134 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A23 1.61737 0.00043 0.00000 -0.01087 -0.01090 1.60648 A24 2.10737 0.00006 0.00000 0.00528 0.00525 2.11262 A25 2.04598 0.00016 0.00000 0.00315 0.00312 2.04910 A26 1.93508 -0.00033 0.00000 0.00199 0.00191 1.93699 A27 2.15154 -0.00016 0.00000 -0.01965 -0.02030 2.13124 A28 2.21771 -0.00031 0.00000 -0.00059 -0.00157 2.21614 A29 1.88547 0.00045 0.00000 0.00492 0.00444 1.88991 A30 2.05565 0.00130 0.00000 -0.00666 -0.00652 2.04913 A31 1.89871 -0.00047 0.00000 0.01401 0.01416 1.91287 A32 1.92512 -0.00071 0.00000 -0.00376 -0.00407 1.92105 A33 1.91526 0.00002 0.00000 -0.00046 -0.00050 1.91476 A34 1.86723 0.00020 0.00000 0.00146 0.00129 1.86852 A35 1.85647 -0.00026 0.00000 -0.00123 -0.00091 1.85556 A36 1.89609 -0.00012 0.00000 0.00131 0.00136 1.89745 A37 1.93846 0.00014 0.00000 0.00143 0.00122 1.93968 A38 1.98799 0.00002 0.00000 -0.00254 -0.00249 1.98550 A39 1.91947 0.00005 0.00000 0.00007 -0.00000 1.91947 A40 1.86471 0.00018 0.00000 0.00143 0.00142 1.86614 A41 1.81456 -0.00032 0.00000 0.00061 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0.00560 -1.63311 D420 -1.68307 0.00000 0.00000 0.00445 0.00444 -1.67864 D421 0.40936 0.00000 0.00000 0.00488 0.00486 0.41422 D422 2.47781 0.00002 0.00000 0.00519 0.00516 2.48297 D423 -0.39050 -0.00003 0.00000 -0.00810 -0.00815 -0.39865 D424 -2.50966 -0.00000 0.00000 -0.00808 -0.00808 -2.51774 D425 1.68303 -0.00001 0.00000 -0.00861 -0.00862 1.67442 D426 1.67517 -0.00005 0.00000 -0.01010 -0.01014 1.66503 D427 -0.44399 -0.00002 0.00000 -0.01008 -0.01008 -0.45407 D428 -2.53448 -0.00003 0.00000 -0.01060 -0.01061 -2.54509 D429 -2.45217 -0.00005 0.00000 -0.01019 -0.01025 -2.46242 D430 1.71186 -0.00003 0.00000 -0.01017 -0.01018 1.70167 D431 -0.37864 -0.00003 0.00000 -0.01069 -0.01072 -0.38935 D432 -0.01815 -0.00000 0.00000 0.00247 0.00250 -0.01565 D433 2.08623 -0.00001 0.00000 0.00259 0.00259 2.08882 D434 -2.09126 -0.00000 0.00000 0.00320 0.00322 -2.08805 D435 -2.12669 0.00001 0.00000 0.00323 0.00325 -2.12344 D436 -0.02230 0.00001 0.00000 0.00335 0.00333 -0.01897 D437 2.08339 0.00001 0.00000 0.00396 0.00396 2.08735 D438 2.04793 0.00001 0.00000 0.00253 0.00255 2.05048 D439 -2.13087 0.00001 0.00000 0.00265 0.00263 -2.12823 D440 -0.02518 0.00001 0.00000 0.00326 0.00326 -0.02192 Item Value Threshold Converged? Maximum Force 0.002592 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.384452 0.001800 NO RMS Displacement 0.066267 0.001200 NO Predicted change in Energy=-5.418579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.493415 1.126733 0.647950 2 1 0 0.878570 -0.007752 0.040783 3 8 0 -0.755314 0.991442 0.922400 4 3 0 -2.116021 -0.237270 0.243030 5 8 0 -0.691214 -1.363506 -0.494552 6 6 0 0.505792 -1.366557 -0.079392 7 8 0 -3.557496 -1.509006 -0.680095 8 8 0 -2.720703 -0.935151 2.089913 9 6 0 -4.885006 -1.640810 -0.176501 10 1 0 -5.583967 -1.061133 -0.810058 11 1 0 -4.889647 -1.213348 0.836111 12 6 0 -3.299595 -2.604185 -1.550555 13 1 0 -3.757345 -2.414755 -2.544671 14 1 0 -2.208902 -2.679446 -1.655133 15 6 0 -2.295898 -0.199329 3.244947 16 1 0 -1.995515 0.800206 2.903971 17 1 0 -3.136374 -0.123720 3.964471 18 6 0 -2.355563 -2.322621 2.225641 19 1 0 -1.715456 -2.581295 1.367163 20 1 0 -3.267618 -2.942993 2.185470 21 6 0 1.438892 1.056177 1.782404 22 6 0 2.200462 0.927016 2.721053 23 6 0 0.549863 3.591015 0.181630 24 1 0 1.176063 3.750964 1.078700 25 1 0 -0.503683 3.613479 0.506632 26 6 0 0.856042 2.197794 -0.420012 27 6 0 0.818620 4.696213 -0.853951 28 1 0 0.592043 5.680367 -0.405192 29 6 0 2.297350 4.649281 -1.278331 30 1 0 2.947683 4.828887 -0.402065 31 1 0 2.509084 5.449457 -2.012008 32 6 0 2.334201 2.172530 -0.849939 33 1 0 2.582686 1.187704 -1.279783 34 1 0 2.984842 2.313147 0.031324 35 6 0 2.609923 3.272539 -1.891284 36 1 0 3.672723 3.232320 -2.190521 37 6 0 1.716860 3.045864 -3.124804 38 1 0 1.923388 3.817594 -3.889848 39 1 0 1.945821 2.064544 -3.581113 40 6 0 -0.037013 1.999532 -1.661231 41 1 0 -1.091340 2.015302 -1.346822 42 1 0 0.151463 1.003270 -2.095300 43 6 0 -0.075549 4.471240 -2.086715 44 1 0 -1.141221 4.517741 -1.793663 45 1 0 0.094587 5.271969 -2.830693 46 6 0 0.237275 3.096017 -2.702941 47 1 0 -0.406750 2.930881 -3.585782 48 6 0 3.012165 -1.683485 -0.301237 49 1 0 3.188308 -0.594825 -0.281292 50 1 0 3.031966 -2.026403 0.749958 51 6 0 4.120998 -2.382655 -1.105810 52 1 0 5.102831 -2.145451 -0.658529 53 6 0 1.631106 -1.982761 -0.917075 54 6 0 1.606667 -1.514856 -2.382930 55 1 0 1.751235 -0.422213 -2.425921 56 1 0 0.614904 -1.726209 -2.817784 57 6 0 4.083238 -1.886447 -2.563501 58 1 0 4.892312 -2.363180 -3.147562 59 1 0 4.257927 -0.794693 -2.595054 60 6 0 2.714232 -2.217051 -3.187197 61 1 0 2.688128 -1.861578 -4.232861 62 6 0 2.488081 -3.738988 -3.152861 63 1 0 1.513322 -3.986185 -3.612789 64 1 0 3.268327 -4.253607 -3.743951 65 6 0 3.892862 -3.904498 -1.075609 66 1 0 3.934791 -4.271858 -0.033376 67 1 0 4.693825 -4.421209 -1.636374 68 6 0 1.415030 -3.520062 -0.894620 69 1 0 1.412991 -3.877274 0.152521 70 1 0 0.423240 -3.751536 -1.321548 71 6 0 2.521529 -4.229722 -1.694317 72 1 0 2.349272 -5.320682 -1.664622 73 1 0 0.672697 -1.550982 1.016461 74 6 0 -1.139507 -1.009547 3.819719 75 6 0 -1.616584 -2.446119 3.566346 76 6 0 -5.217940 -3.154325 -0.217116 77 6 0 -3.963788 -3.793390 -0.856155 78 1 0 -6.114873 -3.338075 -0.831108 79 1 0 -5.416997 -3.559075 0.788048 80 1 0 -4.204444 -4.614869 -1.550172 81 1 0 -3.289231 -4.188132 -0.078355 82 1 0 -0.946670 -0.793653 4.883301 83 1 0 -0.224525 -0.789844 3.244168 84 1 0 -2.311813 -2.761479 4.364069 85 1 0 -0.794624 -3.179161 3.522925 86 6 0 3.147903 0.746659 3.834133 87 6 0 4.054239 -0.466049 3.524449 88 1 0 4.779877 -0.618384 4.343966 89 1 0 3.453959 -1.385735 3.413837 90 1 0 4.613985 -0.308899 2.586244 91 6 0 4.012907 2.017502 3.980797 92 1 0 4.735383 1.892997 4.807640 93 1 0 4.576595 2.217399 3.052870 94 1 0 3.383751 2.898088 4.198235 95 6 0 2.368350 0.489767 5.141773 96 1 0 1.703459 1.339360 5.376988 97 1 0 1.747070 -0.417672 5.055914 98 1 0 3.071359 0.353791 5.983406 99 8 0 -3.336754 1.278762 -0.369908 100 6 0 -3.992386 1.472523 -1.615889 101 1 0 -3.355608 2.100905 -2.271386 102 6 0 -3.528915 2.476984 0.371987 103 1 0 -2.812749 3.245393 0.021496 104 1 0 -3.315365 2.259305 1.427420 105 6 0 -5.304993 2.195327 -1.266013 106 1 0 -5.600291 2.905381 -2.054802 107 1 0 -6.124614 1.469098 -1.143384 108 6 0 -4.983622 2.894174 0.083387 109 1 0 -5.084511 3.989832 0.028493 110 1 0 -5.656533 2.535322 0.878673 111 1 0 -4.119731 0.485479 -2.080296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0720051 0.0609968 0.0540410 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6628.4223725218 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6628.1606826622 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70969 LenP2D= 175133. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.02D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999908 0.008846 -0.004149 -0.009439 Ang= 1.56 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 106136112. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 5936. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 5936 1895. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 5936. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 4250 3643. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79192751 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70969 LenP2D= 175133. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000005641 0.000167075 0.000196132 2 1 0.000075930 -0.000277102 -0.000155547 3 8 -0.000046065 0.000174776 -0.000310459 4 3 0.000122257 -0.000005611 -0.000220837 5 8 -0.000166463 -0.000002240 0.000039452 6 6 0.000025553 0.000357783 0.000053028 7 8 -0.000005386 -0.000729939 0.000323359 8 8 0.000397285 0.000040832 -0.000003919 9 6 0.000081551 0.000263454 -0.000036853 10 1 -0.000023886 0.000067113 0.000048664 11 1 0.000123622 -0.000007964 -0.000055438 12 6 -0.000007799 0.000200189 -0.000261772 13 1 -0.000034273 0.000043520 0.000007083 14 1 -0.000077881 -0.000102579 0.000049848 15 6 -0.000297613 -0.000005065 0.000079752 16 1 0.000159463 -0.000145066 0.000100335 17 1 0.000003112 0.000004792 -0.000016879 18 6 0.000033597 -0.000044701 0.000215050 19 1 -0.000095390 0.000138591 0.000105070 20 1 -0.000108678 -0.000062927 -0.000094645 21 6 -0.000102007 -0.000070893 0.000011218 22 6 0.000045930 -0.000032877 -0.000024703 23 6 0.000005615 0.000002591 -0.000006183 24 1 0.000002200 -0.000000036 -0.000001240 25 1 -0.000003164 -0.000005371 0.000005311 26 6 -0.000012486 -0.000019920 -0.000010514 27 6 -0.000003872 0.000013582 0.000000561 28 1 -0.000002258 0.000000470 0.000000093 29 6 0.000003701 -0.000003299 -0.000006215 30 1 -0.000000003 -0.000000338 0.000000576 31 1 -0.000001174 -0.000000622 -0.000000286 32 6 -0.000009138 0.000018088 0.000018591 33 1 0.000007407 0.000019039 0.000004982 34 1 0.000002937 -0.000009377 -0.000009534 35 6 0.000002143 0.000012293 0.000010051 36 1 -0.000000460 -0.000000228 0.000000361 37 6 -0.000003058 -0.000008001 -0.000003199 38 1 0.000001067 0.000000469 0.000000767 39 1 0.000001936 -0.000004216 -0.000000401 40 6 -0.000008289 -0.000025152 -0.000022823 41 1 0.000050618 0.000007853 0.000006149 42 1 0.000025721 0.000013271 -0.000007454 43 6 0.000004345 -0.000008715 -0.000007625 44 1 -0.000001766 -0.000002962 0.000003158 45 1 -0.000002155 -0.000000362 -0.000001072 46 6 0.000002631 0.000006296 0.000008458 47 1 -0.000001322 -0.000003523 0.000000648 48 6 0.000004158 0.000001704 -0.000017853 49 1 0.000006658 -0.000000876 0.000010430 50 1 0.000025341 0.000002570 -0.000001282 51 6 0.000004092 0.000007543 0.000015545 52 1 -0.000000339 0.000001226 0.000004440 53 6 0.000006103 -0.000031914 0.000009428 54 6 -0.000010423 -0.000004661 -0.000005646 55 1 -0.000001707 -0.000025405 -0.000002421 56 1 -0.000012858 0.000030830 -0.000011284 57 6 0.000001666 -0.000005162 -0.000003751 58 1 -0.000000992 0.000000965 0.000001466 59 1 0.000000182 0.000000984 0.000000873 60 6 0.000003393 -0.000004689 -0.000001036 61 1 0.000001778 -0.000001861 0.000000238 62 6 0.000001465 0.000005350 -0.000007350 63 1 -0.000000198 0.000000662 -0.000000699 64 1 -0.000000471 -0.000000692 0.000001865 65 6 0.000004231 0.000002864 0.000000658 66 1 -0.000001171 0.000000282 0.000000225 67 1 0.000000937 -0.000000402 -0.000000721 68 6 0.000005576 0.000012106 -0.000010894 69 1 -0.000001468 -0.000002413 0.000004504 70 1 -0.000011840 -0.000009902 0.000020329 71 6 0.000009998 -0.000005903 -0.000002358 72 1 -0.000002362 -0.000000399 0.000000698 73 1 -0.000022244 -0.000057856 -0.000078156 74 6 0.000084439 -0.000090193 0.000280863 75 6 -0.000278976 -0.000088737 -0.000189154 76 6 0.000002963 0.000016258 0.000032946 77 6 0.000005061 -0.000003070 -0.000054245 78 1 -0.000009362 0.000036313 -0.000013909 79 1 -0.000000486 -0.000002692 0.000020595 80 1 -0.000036930 -0.000012851 0.000004958 81 1 0.000027756 0.000053002 0.000007817 82 1 -0.000041624 -0.000010135 -0.000052329 83 1 0.000058418 0.000008709 -0.000132145 84 1 0.000126529 0.000152399 -0.000043473 85 1 0.000063039 -0.000106974 0.000105825 86 6 0.000020725 0.000119573 0.000056291 87 6 0.000043171 -0.000020184 0.000049375 88 1 -0.000007724 0.000015757 0.000000754 89 1 -0.000023781 0.000007340 0.000006572 90 1 0.000017878 0.000000074 0.000005991 91 6 -0.000038947 0.000030869 -0.000070947 92 1 0.000001321 0.000009041 -0.000003287 93 1 -0.000020199 0.000015459 0.000008136 94 1 -0.000007302 -0.000000167 0.000001620 95 6 -0.000064465 -0.000413322 -0.000073403 96 1 0.000143289 0.000108823 0.000028098 97 1 -0.000187026 0.000191755 0.000057134 98 1 -0.000000278 -0.000013749 0.000003991 99 8 -0.000240724 0.000105421 -0.000052695 100 6 0.000017477 0.000011227 0.000063091 101 1 -0.000006708 -0.000011478 -0.000021004 102 6 0.000155175 -0.000072482 0.000016128 103 1 0.000001705 0.000036896 0.000010441 104 1 -0.000000860 -0.000007710 -0.000017343 105 6 0.000009433 0.000006980 0.000012662 106 1 0.000007412 0.000008837 0.000009582 107 1 -0.000000552 0.000006525 -0.000012128 108 6 0.000001422 -0.000009161 0.000001810 109 1 -0.000004139 0.000002070 -0.000029617 110 1 -0.000000198 0.000026061 0.000013235 111 1 0.000003885 0.000005572 0.000009417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729939 RMS 0.000088680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599718 RMS 0.000060598 Search for a saddle point. Step number 7 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01920 -0.00001 0.00013 0.00015 0.00030 Eigenvalues --- 0.00056 0.00073 0.00151 0.00220 0.00265 Eigenvalues --- 0.00323 0.00354 0.00375 0.00385 0.00412 Eigenvalues --- 0.00424 0.00497 0.00519 0.00573 0.00620 Eigenvalues --- 0.00625 0.00756 0.00838 0.00876 0.00895 Eigenvalues --- 0.00907 0.00923 0.00941 0.00979 0.01008 Eigenvalues --- 0.01033 0.01068 0.01076 0.01081 0.01085 Eigenvalues --- 0.01118 0.01283 0.01379 0.01494 0.01616 Eigenvalues --- 0.01950 0.02030 0.02070 0.02096 0.02128 Eigenvalues --- 0.02145 0.02158 0.02177 0.02267 0.02419 Eigenvalues --- 0.02550 0.02802 0.02895 0.03157 0.03158 Eigenvalues --- 0.03227 0.03309 0.03348 0.03420 0.03437 Eigenvalues --- 0.03537 0.03594 0.03620 0.03678 0.03815 Eigenvalues --- 0.03835 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03889 0.03926 0.03961 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04098 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04359 0.04399 Eigenvalues --- 0.04436 0.04475 0.04502 0.04510 0.04515 Eigenvalues --- 0.04519 0.04548 0.04609 0.04614 0.04627 Eigenvalues --- 0.04629 0.04637 0.04653 0.04715 0.04920 Eigenvalues --- 0.05054 0.05071 0.05116 0.05136 0.05162 Eigenvalues --- 0.05177 0.05223 0.05272 0.05331 0.05405 Eigenvalues --- 0.05445 0.05610 0.05629 0.05796 0.05822 Eigenvalues --- 0.05896 0.05985 0.05997 0.06007 0.06011 Eigenvalues --- 0.06061 0.06066 0.06086 0.06125 0.06208 Eigenvalues --- 0.06255 0.06266 0.06295 0.06396 0.06679 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07087 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07655 0.07719 0.07724 0.07742 0.07752 Eigenvalues --- 0.07789 0.07874 0.07907 0.07971 0.07980 Eigenvalues --- 0.08049 0.08088 0.08100 0.08143 0.08163 Eigenvalues --- 0.08187 0.08235 0.08254 0.08289 0.08321 Eigenvalues --- 0.08389 0.08503 0.08687 0.08828 0.08928 Eigenvalues --- 0.09017 0.09024 0.09262 0.09300 0.09383 Eigenvalues --- 0.09397 0.09845 0.09861 0.10024 0.10089 Eigenvalues --- 0.10184 0.10280 0.10412 0.11230 0.11464 Eigenvalues --- 0.12126 0.12129 0.12449 0.12685 0.14132 Eigenvalues --- 0.14294 0.14863 0.14873 0.15500 0.16011 Eigenvalues --- 0.17055 0.17214 0.17365 0.17454 0.17594 Eigenvalues --- 0.17833 0.18287 0.18913 0.19577 0.20665 Eigenvalues --- 0.20794 0.20934 0.20996 0.21149 0.21152 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22494 Eigenvalues --- 0.22670 0.22762 0.22941 0.23220 0.23279 Eigenvalues --- 0.24207 0.24356 0.24457 0.24477 0.24523 Eigenvalues --- 0.24571 0.24586 0.24651 0.24869 0.24932 Eigenvalues --- 0.26059 0.26800 0.26847 0.26902 0.26954 Eigenvalues --- 0.27123 0.27155 0.27532 0.27594 0.27786 Eigenvalues --- 0.27914 0.27987 0.28164 0.28216 0.28865 Eigenvalues --- 0.29247 0.29405 0.29832 0.30086 0.30302 Eigenvalues --- 0.30470 0.30744 0.30840 0.31203 0.31340 Eigenvalues --- 0.32010 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32516 0.32542 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33027 Eigenvalues --- 0.33035 0.33056 0.33077 0.33095 0.33105 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33260 Eigenvalues --- 0.33377 0.33383 0.33411 0.33427 0.33439 Eigenvalues --- 0.33487 0.33491 0.33507 0.33550 0.33719 Eigenvalues --- 0.33762 0.33783 0.33810 0.33819 0.33859 Eigenvalues --- 0.33879 0.33915 0.33937 0.34011 0.34096 Eigenvalues --- 0.34313 0.34496 0.34725 0.34830 0.35109 Eigenvalues --- 0.35196 0.35340 0.35412 0.35680 0.51579 Eigenvalues --- 0.62404 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 D66 D62 D73 1 -0.55836 0.55650 0.12236 -0.12223 0.11859 R7 D75 R6 D63 D65 1 -0.11701 -0.11560 0.11418 0.11395 -0.11382 RFO step: Lambda0=4.969980269D-06 Lambda=-3.40692180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05791371 RMS(Int)= 0.00171419 Iteration 2 RMS(Cart)= 0.00295829 RMS(Int)= 0.00035804 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00035801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53819 -0.00011 0.00000 0.03390 0.03381 2.57200 R2 2.42957 -0.00006 0.00000 -0.00456 -0.00466 2.42490 R3 2.79392 -0.00016 0.00000 -0.00224 -0.00224 2.79167 R4 2.93925 -0.00001 0.00000 -0.00325 -0.00325 2.93600 R5 2.67231 0.00017 0.00000 -0.02830 -0.02832 2.64400 R6 3.69479 -0.00016 0.00000 0.00174 0.00171 3.69649 R7 3.70430 -0.00006 0.00000 -0.01290 -0.01219 3.69212 R8 4.02974 -0.00010 0.00000 0.06224 0.06282 4.09255 R9 3.90202 -0.00042 0.00000 -0.05547 -0.05547 3.84655 R10 3.85626 -0.00005 0.00000 0.00529 0.00529 3.86155 R11 2.39421 0.00013 0.00000 0.00593 0.00601 2.40022 R12 4.38401 -0.00001 0.00000 -0.03263 -0.03311 4.35090 R13 2.89551 0.00002 0.00000 0.00147 0.00147 2.89698 R14 2.12354 0.00006 0.00000 0.00101 0.00101 2.12454 R15 2.69461 -0.00003 0.00000 0.00019 0.00062 2.69523 R16 2.68822 0.00005 0.00000 0.00141 0.00132 2.68954 R17 2.70963 -0.00015 0.00000 -0.00757 -0.00742 2.70221 R18 2.72332 -0.00013 0.00000 -0.00513 -0.00552 2.71780 R19 2.09237 0.00001 0.00000 0.00079 0.00079 2.09316 R20 2.07709 0.00005 0.00000 0.00017 0.00017 2.07726 R21 2.92951 0.00004 0.00000 -0.00010 0.00006 2.92957 R22 2.09895 0.00001 0.00000 0.00030 0.00030 2.09925 R23 2.07544 -0.00005 0.00000 -0.00006 -0.00099 2.07445 R24 2.88921 0.00001 0.00000 0.00043 0.00013 2.88934 R25 2.07489 0.00020 0.00000 0.00068 0.00068 2.07557 R26 2.09566 0.00001 0.00000 0.00082 0.00082 2.09649 R27 2.88086 -0.00003 0.00000 -0.00123 -0.00070 2.88016 R28 2.08182 0.00005 0.00000 -0.00193 -0.00193 2.07988 R29 2.08583 0.00004 0.00000 0.00192 0.00192 2.08775 R30 2.90233 0.00008 0.00000 0.01137 0.01095 2.91328 R31 2.29719 -0.00008 0.00000 0.00008 0.00008 2.29727 R32 2.78318 -0.00013 0.00000 -0.00048 -0.00048 2.78269 R33 2.08936 0.00000 0.00000 0.00006 0.00006 2.08942 R34 2.08392 0.00000 0.00000 -0.00005 -0.00005 2.08387 R35 2.92559 -0.00001 0.00000 0.00078 0.00078 2.92637 R36 2.90682 -0.00001 0.00000 -0.00012 -0.00012 2.90669 R37 2.90946 0.00001 0.00000 0.00009 0.00009 2.90955 R38 2.91378 -0.00004 0.00000 0.00007 0.00007 2.91385 R39 2.08837 0.00000 0.00000 -0.00003 -0.00003 2.08834 R40 2.90855 0.00000 0.00000 0.00006 0.00005 2.90860 R41 2.90911 -0.00000 0.00000 -0.00008 -0.00008 2.90903 R42 2.08986 -0.00000 0.00000 -0.00003 -0.00003 2.08984 R43 2.09017 0.00000 0.00000 -0.00005 -0.00005 2.09012 R44 2.90848 0.00001 0.00000 0.00023 0.00023 2.90871 R45 2.08418 0.00002 0.00000 0.00019 0.00019 2.08438 R46 2.08704 0.00001 0.00000 -0.00003 -0.00003 2.08701 R47 2.90947 0.00001 0.00000 0.00001 0.00001 2.90948 R48 2.08787 -0.00000 0.00000 -0.00006 -0.00006 2.08781 R49 2.90951 -0.00002 0.00000 -0.00015 -0.00015 2.90937 R50 2.09027 0.00000 0.00000 -0.00002 -0.00002 2.09025 R51 2.09038 -0.00000 0.00000 -0.00007 -0.00007 2.09030 R52 2.90899 -0.00001 0.00000 -0.00011 -0.00011 2.90888 R53 2.07931 -0.00005 0.00000 -0.00008 -0.00008 2.07923 R54 2.08425 0.00001 0.00000 -0.00036 -0.00036 2.08389 R55 2.90470 0.00001 0.00000 0.00011 0.00011 2.90480 R56 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 R57 2.09036 -0.00000 0.00000 -0.00005 -0.00005 2.09031 R58 2.90848 0.00001 0.00000 0.00013 0.00013 2.90860 R59 2.08851 0.00000 0.00000 -0.00007 -0.00007 2.08843 R60 2.08436 0.00000 0.00000 0.00024 0.00024 2.08460 R61 2.08983 0.00000 0.00000 -0.00002 -0.00002 2.08981 R62 2.90655 0.00001 0.00000 0.00007 0.00007 2.90661 R63 2.91297 0.00004 0.00000 -0.00006 -0.00006 2.91291 R64 2.08755 -0.00000 0.00000 0.00004 0.00004 2.08758 R65 2.91074 0.00001 0.00000 -0.00019 -0.00019 2.91055 R66 2.90856 -0.00001 0.00000 0.00002 0.00002 2.90858 R67 2.90813 -0.00002 0.00000 0.00032 0.00032 2.90845 R68 2.93394 -0.00000 0.00000 -0.00086 -0.00086 2.93308 R69 2.08438 0.00003 0.00000 0.00017 0.00017 2.08454 R70 2.08501 0.00001 0.00000 0.00002 0.00002 2.08503 R71 2.90712 0.00000 0.00000 -0.00009 -0.00009 2.90703 R72 2.08984 0.00000 0.00000 0.00004 0.00004 2.08988 R73 2.09021 0.00000 0.00000 0.00002 0.00002 2.09023 R74 2.91072 -0.00000 0.00000 -0.00014 -0.00014 2.91058 R75 2.08766 0.00000 0.00000 0.00007 0.00007 2.08773 R76 2.90835 -0.00000 0.00000 0.00006 0.00006 2.90841 R77 2.08966 -0.00000 0.00000 0.00001 0.00001 2.08967 R78 2.08984 0.00000 0.00000 0.00004 0.00004 2.08988 R79 2.90876 -0.00000 0.00000 0.00003 0.00003 2.90879 R80 2.08980 -0.00000 0.00000 0.00002 0.00002 2.08982 R81 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 R82 2.90866 -0.00000 0.00000 0.00003 0.00003 2.90869 R83 2.09078 -0.00001 0.00000 0.00006 0.00006 2.09084 R84 2.08684 0.00002 0.00000 0.00000 0.00000 2.08684 R85 2.90764 0.00001 0.00000 0.00024 0.00024 2.90788 R86 2.08791 -0.00000 0.00000 0.00004 0.00004 2.08795 R87 2.90031 0.00008 0.00000 0.00437 0.00449 2.90480 R88 2.08299 0.00004 0.00000 0.00051 0.00051 2.08350 R89 2.08446 -0.00002 0.00000 -0.00266 -0.00266 2.08181 R90 2.08655 0.00001 0.00000 -0.00122 -0.00122 2.08533 R91 2.08286 -0.00001 0.00000 -0.00010 -0.00010 2.08276 R92 2.92125 -0.00008 0.00000 -0.00004 -0.00040 2.92085 R93 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 R94 2.08196 -0.00002 0.00000 -0.00034 -0.00034 2.08162 R95 2.08248 0.00000 0.00000 0.00005 0.00005 2.08253 R96 2.08369 0.00003 0.00000 -0.00014 -0.00014 2.08356 R97 2.92023 0.00004 0.00000 0.00005 0.00005 2.92028 R98 2.91826 -0.00007 0.00000 -0.00077 -0.00077 2.91748 R99 2.91754 0.00001 0.00000 0.00060 0.00060 2.91814 R100 2.08844 -0.00000 0.00000 -0.00009 -0.00009 2.08835 R101 2.08590 0.00002 0.00000 -0.00026 -0.00026 2.08563 R102 2.08576 0.00001 0.00000 0.00016 0.00016 2.08592 R103 2.08825 0.00000 0.00000 -0.00008 -0.00008 2.08817 R104 2.08620 -0.00001 0.00000 -0.00002 -0.00002 2.08618 R105 2.08603 0.00000 0.00000 0.00003 0.00003 2.08606 R106 2.08660 -0.00018 0.00000 -0.00224 -0.00224 2.08436 R107 2.08454 0.00027 0.00000 0.00237 0.00237 2.08691 R108 2.08818 -0.00000 0.00000 0.00001 0.00001 2.08818 R109 2.68572 0.00000 0.00000 0.00129 0.00129 2.68700 R110 2.68785 -0.00003 0.00000 0.00080 0.00081 2.68866 R111 2.09583 -0.00001 0.00000 0.00010 0.00010 2.09593 R112 2.90784 -0.00002 0.00000 -0.00031 -0.00029 2.90755 R113 2.07539 0.00001 0.00000 -0.00100 -0.00100 2.07439 R114 2.09256 -0.00002 0.00000 -0.00005 -0.00005 2.09251 R115 2.07606 0.00002 0.00000 -0.00045 -0.00045 2.07561 R116 2.91135 0.00001 0.00000 -0.00024 -0.00026 2.91109 R117 2.08176 -0.00000 0.00000 0.00005 0.00005 2.08181 R118 2.08232 0.00001 0.00000 0.00017 0.00017 2.08249 R119 2.93519 0.00003 0.00000 0.00047 0.00047 2.93566 R120 2.08184 -0.00000 0.00000 0.00002 0.00002 2.08186 R121 2.08219 0.00000 0.00000 0.00007 0.00007 2.08226 A1 1.86098 0.00010 0.00000 -0.00337 -0.00357 1.85741 A2 1.69429 0.00004 0.00000 -0.00697 -0.00688 1.68741 A3 1.77664 -0.00009 0.00000 -0.00438 -0.00427 1.77237 A4 2.04014 -0.00032 0.00000 -0.00151 -0.00164 2.03850 A5 2.03251 0.00013 0.00000 0.00517 0.00524 2.03775 A6 1.99393 0.00015 0.00000 0.00625 0.00620 2.00014 A7 2.45660 -0.00012 0.00000 0.00101 0.00114 2.45774 A8 2.30218 0.00003 0.00000 -0.01203 -0.01204 2.29015 A9 1.55675 0.00004 0.00000 0.01088 0.01084 1.56758 A10 1.67641 -0.00026 0.00000 -0.01355 -0.01365 1.66275 A11 1.62463 0.00010 0.00000 0.01383 0.01388 1.63852 A12 1.55660 -0.00005 0.00000 -0.00942 -0.00924 1.54736 A13 1.93395 0.00001 0.00000 -0.01307 -0.01268 1.92127 A14 2.41679 0.00005 0.00000 0.00174 0.00109 2.41788 A15 1.55848 0.00013 0.00000 0.02227 0.02217 1.58064 A16 1.47933 0.00001 0.00000 -0.02103 -0.02103 1.45830 A17 1.92257 -0.00006 0.00000 0.00869 0.00878 1.93135 A18 2.17100 -0.00002 0.00000 -0.01055 -0.01086 2.16013 A19 1.60944 0.00004 0.00000 0.01114 0.00891 1.61834 A20 2.46649 -0.00003 0.00000 0.01853 0.01852 2.48501 A21 1.84896 0.00006 0.00000 0.00516 0.00512 1.85408 A22 1.81243 -0.00003 0.00000 0.00131 0.00125 1.81367 A23 1.60648 -0.00009 0.00000 0.00404 0.00415 1.61063 A24 2.11262 0.00002 0.00000 -0.00340 -0.00342 2.10920 A25 2.04910 -0.00008 0.00000 -0.00293 -0.00291 2.04619 A26 1.93699 0.00010 0.00000 -0.00019 -0.00024 1.93675 A27 2.13124 0.00005 0.00000 -0.01055 -0.01210 2.11914 A28 2.21614 0.00007 0.00000 -0.01975 -0.02335 2.19279 A29 1.88991 -0.00016 0.00000 -0.00349 -0.00492 1.88499 A30 2.04913 -0.00036 0.00000 0.01694 0.01707 2.06620 A31 1.91287 0.00012 0.00000 0.03357 0.03406 1.94693 A32 1.92105 0.00022 0.00000 0.00032 -0.00235 1.91870 A33 1.91476 -0.00000 0.00000 -0.00117 -0.00141 1.91335 A34 1.86852 -0.00010 0.00000 -0.00149 -0.00170 1.86683 A35 1.85556 0.00012 0.00000 0.00192 0.00262 1.85818 A36 1.89745 0.00007 0.00000 0.00209 0.00219 1.89964 A37 1.93968 -0.00007 0.00000 -0.00189 -0.00201 1.93766 A38 1.98550 -0.00001 0.00000 0.00044 0.00022 1.98572 A39 1.91947 -0.00003 0.00000 -0.00152 -0.00145 1.91802 A40 1.86614 -0.00004 0.00000 0.00076 -0.00103 1.86511 A41 1.81537 0.00011 0.00000 0.00258 0.00378 1.81915 A42 1.91319 0.00005 0.00000 0.00234 0.00312 1.91631 A43 1.93920 -0.00003 0.00000 -0.00244 -0.00280 1.93639 A44 2.00575 -0.00006 0.00000 -0.00169 -0.00164 2.00411 A45 2.16902 -0.00003 0.00000 0.00333 -0.00170 2.16732 A46 1.87345 0.00004 0.00000 -0.00110 -0.00049 1.87296 A47 1.91038 0.00003 0.00000 0.00383 0.00403 1.91442 A48 1.82937 -0.00008 0.00000 -0.00310 -0.00442 1.82495 A49 1.92491 0.00004 0.00000 0.00122 0.00103 1.92595 A50 1.97510 -0.00004 0.00000 -0.00430 -0.00400 1.97111 A51 1.94604 0.00002 0.00000 0.00337 0.00370 1.94974 A52 1.87538 0.00008 0.00000 -0.00726 -0.00627 1.86910 A53 1.90533 0.00000 0.00000 0.00099 0.00202 1.90735 A54 1.85620 -0.00016 0.00000 0.00676 0.00366 1.85986 A55 1.89630 -0.00004 0.00000 0.00280 0.00238 1.89869 A56 1.96254 0.00004 0.00000 0.00704 0.00784 1.97038 A57 1.96509 0.00008 0.00000 -0.01039 -0.00964 1.95545 A58 1.87447 0.00000 0.00000 0.00009 0.00009 1.87455 A59 1.91080 0.00000 0.00000 -0.00017 -0.00017 1.91063 A60 1.92126 0.00000 0.00000 -0.00009 -0.00009 1.92118 A61 1.89843 0.00000 0.00000 0.00026 0.00026 1.89870 A62 1.92911 -0.00001 0.00000 0.00038 0.00038 1.92950 A63 1.92880 0.00000 0.00000 -0.00046 -0.00046 1.92834 A64 1.88258 -0.00002 0.00000 -0.00276 -0.00276 1.87982 A65 1.98698 0.00000 0.00000 -0.00050 -0.00050 1.98648 A66 1.90620 0.00001 0.00000 0.00268 0.00268 1.90888 A67 1.88932 0.00001 0.00000 -0.00025 -0.00025 1.88906 A68 1.89020 0.00001 0.00000 0.00041 0.00042 1.89062 A69 1.90622 -0.00001 0.00000 0.00038 0.00038 1.90661 A70 1.90778 -0.00000 0.00000 -0.00034 -0.00034 1.90744 A71 1.90878 0.00000 0.00000 0.00014 0.00014 1.90891 A72 1.90989 0.00000 0.00000 0.00016 0.00016 1.91006 A73 1.91357 0.00000 0.00000 0.00012 0.00012 1.91368 A74 1.91371 -0.00000 0.00000 0.00001 0.00001 1.91372 A75 1.91006 -0.00000 0.00000 -0.00008 -0.00008 1.90998 A76 1.91936 -0.00000 0.00000 0.00012 0.00012 1.91948 A77 1.92277 -0.00000 0.00000 -0.00024 -0.00024 1.92252 A78 1.90943 0.00000 0.00000 0.00000 0.00000 1.90944 A79 1.87079 0.00000 0.00000 0.00003 0.00003 1.87082 A80 1.91921 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-0.00116 -0.00111 -1.04091 D386 1.05694 -0.00002 0.00000 -0.00104 -0.00099 1.05595 D387 -1.05272 -0.00006 0.00000 0.00289 0.00289 -1.04983 D388 1.04049 -0.00006 0.00000 0.00266 0.00266 1.04315 D389 3.13723 -0.00007 0.00000 0.00279 0.00279 3.14002 D390 1.05014 0.00008 0.00000 0.00515 0.00510 1.05524 D391 -3.13983 0.00009 0.00000 0.00492 0.00487 -3.13496 D392 -1.04309 0.00008 0.00000 0.00504 0.00499 -1.03810 D393 -1.04695 -0.00003 0.00000 -0.00942 -0.00947 -1.05642 D394 1.04795 -0.00004 0.00000 -0.00966 -0.00971 1.03824 D395 -3.14091 -0.00001 0.00000 -0.00794 -0.00799 3.13428 D396 -3.12937 -0.00004 0.00000 -0.00939 -0.00939 -3.13877 D397 -1.03447 -0.00005 0.00000 -0.00963 -0.00963 -1.04410 D398 1.05985 -0.00002 0.00000 -0.00791 -0.00792 1.05194 D399 1.05029 -0.00000 0.00000 -0.01079 -0.01073 1.03957 D400 -3.13799 -0.00001 0.00000 -0.01103 -0.01097 3.13423 D401 -1.04367 0.00002 0.00000 -0.00931 -0.00925 -1.05292 D402 -1.63051 -0.00000 0.00000 -0.02681 -0.02687 -1.65739 D403 2.57407 0.00000 0.00000 -0.02495 -0.02504 2.54903 D404 0.43294 0.00001 0.00000 -0.02420 -0.02426 0.40867 D405 1.36624 -0.00004 0.00000 -0.01031 -0.01028 1.35596 D406 -0.71236 -0.00003 0.00000 -0.00845 -0.00845 -0.72081 D407 -2.85350 -0.00002 0.00000 -0.00770 -0.00767 -2.86116 D408 1.62293 -0.00001 0.00000 0.02769 0.02759 1.65052 D409 -0.43254 -0.00001 0.00000 0.02727 0.02718 -0.40537 D410 -2.57408 0.00001 0.00000 0.02693 0.02681 -2.54727 D411 -1.38556 0.00001 0.00000 0.01048 0.01053 -1.37503 D412 2.84215 0.00001 0.00000 0.01006 0.01011 2.85226 D413 0.70062 0.00003 0.00000 0.00973 0.00975 0.71036 D414 2.54732 0.00000 0.00000 0.00477 0.00478 2.55210 D415 -1.64300 0.00000 0.00000 0.00510 0.00510 -1.63790 D416 0.42574 -0.00001 0.00000 0.00396 0.00396 0.42971 D417 0.48847 0.00001 0.00000 0.00745 0.00744 0.49591 D418 2.58133 0.00001 0.00000 0.00778 0.00777 2.58910 D419 -1.63311 0.00000 0.00000 0.00664 0.00663 -1.62648 D420 -1.67864 0.00000 0.00000 0.00301 0.00301 -1.67563 D421 0.41422 -0.00000 0.00000 0.00334 0.00334 0.41756 D422 2.48297 -0.00001 0.00000 0.00220 0.00219 2.48517 D423 -0.39865 -0.00000 0.00000 -0.00711 -0.00713 -0.40578 D424 -2.51774 -0.00002 0.00000 -0.00901 -0.00902 -2.52676 D425 1.67442 -0.00001 0.00000 -0.00911 -0.00911 1.66530 D426 1.66503 -0.00001 0.00000 -0.00846 -0.00848 1.65655 D427 -0.45407 -0.00002 0.00000 -0.01036 -0.01036 -0.46443 D428 -2.54509 -0.00002 0.00000 -0.01045 -0.01046 -2.55555 D429 -2.46242 0.00001 0.00000 -0.00765 -0.00768 -2.47010 D430 1.70167 -0.00001 0.00000 -0.00956 -0.00956 1.69211 D431 -0.38935 -0.00000 0.00000 -0.00965 -0.00966 -0.39901 D432 -0.01565 0.00000 0.00000 0.00181 0.00182 -0.01383 D433 2.08882 0.00001 0.00000 0.00321 0.00320 2.09202 D434 -2.08805 0.00001 0.00000 0.00406 0.00407 -2.08398 D435 -2.12344 0.00000 0.00000 0.00113 0.00114 -2.12231 D436 -0.01897 0.00001 0.00000 0.00253 0.00253 -0.01645 D437 2.08735 0.00001 0.00000 0.00339 0.00339 2.09073 D438 2.05048 -0.00000 0.00000 0.00017 0.00018 2.05066 D439 -2.12823 0.00000 0.00000 0.00157 0.00157 -2.12666 D440 -0.02192 0.00000 0.00000 0.00243 0.00243 -0.01949 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.441765 0.001800 NO RMS Displacement 0.058420 0.001200 NO Predicted change in Energy=-2.830423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.453495 1.158203 0.663178 2 1 0 0.873424 0.022993 0.040766 3 8 0 -0.782533 0.975600 0.955585 4 3 0 -2.101741 -0.283913 0.248729 5 8 0 -0.658165 -1.362269 -0.506591 6 6 0 0.540560 -1.329870 -0.087931 7 8 0 -3.522746 -1.590500 -0.732990 8 8 0 -2.648065 -1.021578 2.065503 9 6 0 -4.796900 -1.870298 -0.156409 10 1 0 -5.591336 -1.383608 -0.755493 11 1 0 -4.795221 -1.433705 0.852406 12 6 0 -3.195323 -2.658015 -1.615499 13 1 0 -3.730062 -2.528237 -2.580513 14 1 0 -2.111247 -2.612342 -1.782093 15 6 0 -2.295019 -0.278403 3.235034 16 1 0 -2.086166 0.751906 2.916910 17 1 0 -3.136911 -0.295979 3.957325 18 6 0 -2.250921 -2.395300 2.219051 19 1 0 -1.690027 -2.673000 1.313700 20 1 0 -3.152435 -3.030207 2.287813 21 6 0 1.417073 1.107394 1.781804 22 6 0 2.185007 0.975225 2.714886 23 6 0 0.409342 3.617745 0.189811 24 1 0 1.034510 3.803825 1.082590 25 1 0 -0.642217 3.599947 0.521382 26 6 0 0.766180 2.235947 -0.411327 27 6 0 0.629002 4.729982 -0.849708 28 1 0 0.366755 5.705483 -0.401519 29 6 0 2.105994 4.739726 -1.282640 30 1 0 2.753962 4.946642 -0.410674 31 1 0 2.281870 5.545868 -2.019210 32 6 0 2.241951 2.267574 -0.849142 33 1 0 2.527730 1.291592 -1.276235 34 1 0 2.890511 2.437783 0.028410 35 6 0 2.468438 3.374753 -1.894761 36 1 0 3.530270 3.375278 -2.199955 37 6 0 1.577857 3.111049 -3.122605 38 1 0 1.749750 3.888839 -3.890055 39 1 0 1.842330 2.138636 -3.578692 40 6 0 -0.125469 1.999959 -1.646991 41 1 0 -1.178210 1.975098 -1.328032 42 1 0 0.099570 1.010843 -2.079491 43 6 0 -0.262693 4.467674 -2.076818 44 1 0 -1.327774 4.473581 -1.778040 45 1 0 -0.127922 5.272844 -2.823209 46 6 0 0.099955 3.104290 -2.692210 47 1 0 -0.542233 2.912358 -3.570909 48 6 0 3.054924 -1.577059 -0.311287 49 1 0 3.199311 -0.483778 -0.283462 50 1 0 3.085226 -1.927143 0.737279 51 6 0 4.183676 -2.238037 -1.120496 52 1 0 5.158268 -1.975336 -0.671583 53 6 0 1.682747 -1.912240 -0.928403 54 6 0 1.644876 -1.435663 -2.391353 55 1 0 1.756896 -0.338863 -2.427302 56 1 0 0.659932 -1.673660 -2.827966 57 6 0 4.131280 -1.733395 -2.574729 58 1 0 4.953774 -2.182327 -3.162112 59 1 0 4.273951 -0.636802 -2.598939 60 6 0 2.772336 -2.099595 -3.200363 61 1 0 2.735664 -1.738154 -4.243703 62 6 0 2.590375 -3.627670 -3.176010 63 1 0 1.623069 -3.899856 -3.637578 64 1 0 3.385059 -4.115601 -3.770530 65 6 0 3.999830 -3.766037 -1.100274 66 1 0 4.052897 -4.138790 -0.060457 67 1 0 4.815218 -4.255617 -1.664622 68 6 0 1.511646 -3.454851 -0.916248 69 1 0 1.520191 -3.818807 0.128569 70 1 0 0.526887 -3.712186 -1.344647 71 6 0 2.638198 -4.126842 -1.720717 72 1 0 2.497850 -5.222564 -1.698490 73 1 0 0.708535 -1.521661 1.007040 74 6 0 -1.065187 -0.991021 3.785143 75 6 0 -1.395322 -2.464894 3.499583 76 6 0 -4.956192 -3.412297 -0.169757 77 6 0 -3.680501 -3.911045 -0.885921 78 1 0 -5.863781 -3.704623 -0.722995 79 1 0 -5.043146 -3.825977 0.847452 80 1 0 -3.873344 -4.754033 -1.569038 81 1 0 -2.920415 -4.230372 -0.153826 82 1 0 -0.891414 -0.786725 4.854564 83 1 0 -0.178608 -0.666585 3.217395 84 1 0 -1.973187 -2.901279 4.332271 85 1 0 -0.492861 -3.081483 3.357749 86 6 0 3.121343 0.774867 3.833590 87 6 0 4.059674 -0.404805 3.493003 88 1 0 4.772158 -0.575952 4.320251 89 1 0 3.481504 -1.331109 3.332484 90 1 0 4.634489 -0.197337 2.573781 91 6 0 3.952921 2.057995 4.047083 92 1 0 4.664926 1.915445 4.880016 93 1 0 4.526243 2.309402 3.137785 94 1 0 3.299490 2.913860 4.290195 95 6 0 2.324482 0.454649 5.116970 96 1 0 1.645964 1.285107 5.374952 97 1 0 1.715303 -0.456905 4.984493 98 1 0 3.016351 0.294438 5.963560 99 8 0 -3.389377 1.185719 -0.349471 100 6 0 -4.104185 1.349261 -1.567711 101 1 0 -3.523895 2.007445 -2.246091 102 6 0 -3.598419 2.380938 0.393526 103 1 0 -2.935740 3.177200 0.002429 104 1 0 -3.323948 2.183288 1.438516 105 6 0 -5.431845 2.011706 -1.160515 106 1 0 -5.795240 2.704516 -1.936130 107 1 0 -6.209756 1.247834 -0.999976 108 6 0 -5.082838 2.728571 0.172758 109 1 0 -5.238906 3.818057 0.124291 110 1 0 -5.699750 2.338039 0.998015 111 1 0 -4.205858 0.357380 -2.026861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0721529 0.0614782 0.0544271 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6640.6374573925 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6640.3748666368 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71087 LenP2D= 175522. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.02D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999824 -0.003860 -0.002548 -0.018164 Ang= -2.15 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 104359212. Iteration 1 A*A^-1 deviation from unit magnitude is 1.50D-14 for 5881. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 5881 40. Iteration 1 A^-1*A deviation from unit magnitude is 1.50D-14 for 5881. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3445 3200. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79182555 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71087 LenP2D= 175522. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000205782 -0.000569034 -0.000328510 2 1 -0.000122039 0.001259311 0.000254142 3 8 0.000368773 -0.000332827 0.000679699 4 3 -0.000016233 0.000324388 0.000716836 5 8 0.000120427 0.000030782 -0.000202767 6 6 -0.000009265 -0.001625421 -0.000151051 7 8 -0.000088526 0.001174007 -0.000160986 8 8 -0.000877819 0.000073730 0.000199341 9 6 -0.000161948 -0.000497364 -0.000058461 10 1 0.000042507 -0.000109996 -0.000060888 11 1 -0.000276818 0.000042191 0.000106728 12 6 0.000053315 -0.000290586 0.000295563 13 1 0.000039902 -0.000048598 -0.000034683 14 1 0.000202654 0.000142969 -0.000104486 15 6 0.000309347 -0.000135855 -0.000126166 16 1 -0.000323045 0.000269505 -0.000165806 17 1 0.000026155 0.000006801 0.000008067 18 6 0.000224450 0.000023925 -0.000592833 19 1 0.000123567 -0.000172246 -0.000164774 20 1 0.000142477 0.000033034 0.000071496 21 6 0.000113318 0.000261684 0.000004457 22 6 -0.000141112 0.000130120 0.000020343 23 6 0.000022637 0.000004245 -0.000016360 24 1 -0.000008299 -0.000001651 -0.000017961 25 1 0.000015782 0.000001283 0.000026114 26 6 0.000004851 0.000079323 0.000036825 27 6 0.000017537 -0.000026931 0.000004770 28 1 0.000008669 -0.000000419 0.000002204 29 6 -0.000006955 0.000009192 0.000017758 30 1 0.000000525 0.000004605 0.000000679 31 1 0.000007537 0.000000942 0.000003234 32 6 0.000034727 -0.000013722 -0.000021366 33 1 -0.000030080 -0.000043995 -0.000000402 34 1 0.000004521 0.000047541 0.000006589 35 6 -0.000006709 -0.000020744 -0.000018316 36 1 0.000002689 0.000002382 0.000000522 37 6 0.000008261 0.000022573 0.000007825 38 1 -0.000001337 0.000002530 0.000000701 39 1 -0.000001668 0.000011130 0.000003132 40 6 -0.000016074 0.000035702 0.000013513 41 1 -0.000113875 0.000001977 -0.000016434 42 1 -0.000010690 -0.000027986 0.000001329 43 6 -0.000004441 0.000012534 0.000012568 44 1 -0.000001043 0.000008340 -0.000011371 45 1 0.000006425 0.000002441 0.000005566 46 6 -0.000012552 -0.000015179 -0.000014947 47 1 0.000004917 0.000006856 0.000000325 48 6 -0.000005545 0.000035721 -0.000075135 49 1 -0.000009905 0.000016122 0.000000626 50 1 0.000014361 -0.000090292 0.000005622 51 6 -0.000032885 -0.000014931 -0.000015159 52 1 0.000007507 0.000004970 -0.000006613 53 6 -0.000033705 0.000074118 -0.000013114 54 6 -0.000000123 0.000005261 0.000003106 55 1 0.000016769 0.000061034 0.000001096 56 1 0.000063760 -0.000001421 0.000037298 57 6 0.000004380 0.000017076 0.000012650 58 1 0.000003430 0.000003751 -0.000001692 59 1 -0.000002457 0.000000033 -0.000002644 60 6 -0.000010902 0.000013175 -0.000000510 61 1 -0.000005621 0.000006448 -0.000000379 62 6 0.000004421 -0.000015363 0.000012667 63 1 -0.000001450 0.000003322 -0.000000568 64 1 0.000000202 0.000007873 -0.000003855 65 6 -0.000004445 -0.000004828 0.000003532 66 1 -0.000003105 0.000000811 -0.000004753 67 1 -0.000000126 0.000005646 -0.000002302 68 6 -0.000027066 -0.000035457 0.000043167 69 1 0.000003226 0.000004077 -0.000010791 70 1 0.000007383 0.000009983 -0.000028795 71 6 -0.000027661 0.000016460 -0.000001494 72 1 0.000006807 0.000005421 -0.000006345 73 1 0.000039329 0.000234411 0.000202684 74 6 -0.000242595 0.000267052 -0.000604282 75 6 0.000503846 0.000127804 0.000420748 76 6 0.000009793 -0.000050268 -0.000103438 77 6 0.000007967 0.000004135 0.000085903 78 1 0.000011392 -0.000080326 0.000030336 79 1 0.000017117 0.000000000 -0.000049319 80 1 0.000073822 0.000018812 -0.000007809 81 1 -0.000074024 -0.000096974 -0.000003880 82 1 -0.000024777 0.000011872 0.000142616 83 1 -0.000092621 -0.000043900 0.000219283 84 1 -0.000203034 -0.000165940 0.000061663 85 1 -0.000069472 0.000129509 -0.000105460 86 6 -0.000147580 -0.000430471 -0.000277933 87 6 -0.000066746 -0.000137781 -0.000080992 88 1 0.000001811 -0.000027479 -0.000025663 89 1 -0.000037685 0.000070431 -0.000008205 90 1 -0.000082011 0.000018057 -0.000026042 91 6 0.000245586 -0.000029473 0.000343563 92 1 -0.000002353 -0.000033209 -0.000000191 93 1 0.000075165 -0.000055229 -0.000021504 94 1 0.000018112 0.000029205 0.000011417 95 6 0.000144513 0.001247326 0.000219725 96 1 -0.000392159 -0.000341337 -0.000079750 97 1 0.000570714 -0.000567452 -0.000212154 98 1 -0.000003896 0.000042469 -0.000010221 99 8 0.000564235 -0.000328360 -0.000227124 100 6 -0.000025049 -0.000012684 -0.000098687 101 1 0.000018426 0.000021755 0.000033128 102 6 -0.000288221 0.000140725 -0.000022131 103 1 -0.000009193 -0.000076827 0.000007831 104 1 0.000025897 0.000007634 0.000024154 105 6 -0.000015402 -0.000020361 -0.000032657 106 1 -0.000008388 -0.000015747 -0.000011580 107 1 -0.000004327 -0.000019735 0.000017129 108 6 0.000006943 -0.000000336 0.000000200 109 1 0.000001181 -0.000004862 0.000048859 110 1 0.000005975 -0.000046430 -0.000020895 111 1 0.000010799 -0.000008513 -0.000016694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625421 RMS 0.000212875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056270 RMS 0.000166054 Search for a saddle point. Step number 8 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01978 -0.00036 0.00015 0.00024 0.00050 Eigenvalues --- 0.00068 0.00076 0.00157 0.00215 0.00264 Eigenvalues --- 0.00323 0.00345 0.00372 0.00385 0.00405 Eigenvalues --- 0.00418 0.00498 0.00511 0.00573 0.00621 Eigenvalues --- 0.00631 0.00764 0.00834 0.00875 0.00895 Eigenvalues --- 0.00907 0.00923 0.00941 0.00978 0.01009 Eigenvalues --- 0.01033 0.01068 0.01079 0.01081 0.01085 Eigenvalues --- 0.01123 0.01286 0.01374 0.01502 0.01637 Eigenvalues --- 0.01947 0.02030 0.02073 0.02097 0.02128 Eigenvalues --- 0.02146 0.02159 0.02177 0.02270 0.02423 Eigenvalues --- 0.02550 0.02802 0.02899 0.03157 0.03158 Eigenvalues --- 0.03227 0.03310 0.03348 0.03421 0.03438 Eigenvalues --- 0.03554 0.03606 0.03619 0.03675 0.03815 Eigenvalues --- 0.03836 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03891 0.03926 0.03961 0.03968 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04357 0.04399 Eigenvalues --- 0.04435 0.04475 0.04502 0.04510 0.04515 Eigenvalues --- 0.04519 0.04548 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04718 0.04921 Eigenvalues --- 0.05056 0.05072 0.05117 0.05136 0.05162 Eigenvalues --- 0.05177 0.05224 0.05272 0.05332 0.05406 Eigenvalues --- 0.05446 0.05615 0.05630 0.05796 0.05822 Eigenvalues --- 0.05896 0.05985 0.05997 0.06007 0.06012 Eigenvalues --- 0.06061 0.06066 0.06087 0.06127 0.06208 Eigenvalues --- 0.06256 0.06267 0.06295 0.06396 0.06680 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07088 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07656 0.07719 0.07724 0.07742 0.07752 Eigenvalues --- 0.07790 0.07875 0.07907 0.07971 0.07981 Eigenvalues --- 0.08054 0.08088 0.08099 0.08143 0.08163 Eigenvalues --- 0.08188 0.08235 0.08255 0.08289 0.08323 Eigenvalues --- 0.08392 0.08504 0.08688 0.08826 0.08929 Eigenvalues --- 0.09017 0.09025 0.09274 0.09300 0.09383 Eigenvalues --- 0.09397 0.09847 0.09861 0.10027 0.10089 Eigenvalues --- 0.10186 0.10284 0.10425 0.11236 0.11473 Eigenvalues --- 0.12126 0.12129 0.12472 0.12685 0.14167 Eigenvalues --- 0.14294 0.14863 0.14873 0.15501 0.16038 Eigenvalues --- 0.17057 0.17218 0.17365 0.17455 0.17594 Eigenvalues --- 0.17859 0.18291 0.18939 0.19626 0.20672 Eigenvalues --- 0.20795 0.20935 0.21002 0.21149 0.21153 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22503 Eigenvalues --- 0.22671 0.22762 0.22941 0.23224 0.23281 Eigenvalues --- 0.24207 0.24360 0.24459 0.24477 0.24526 Eigenvalues --- 0.24572 0.24591 0.24651 0.24872 0.24939 Eigenvalues --- 0.26086 0.26800 0.26847 0.26902 0.26957 Eigenvalues --- 0.27123 0.27155 0.27534 0.27596 0.27788 Eigenvalues --- 0.27915 0.27994 0.28170 0.28227 0.28868 Eigenvalues --- 0.29249 0.29407 0.29837 0.30086 0.30302 Eigenvalues --- 0.30495 0.30746 0.30842 0.31213 0.31342 Eigenvalues --- 0.32020 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32517 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33262 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33440 Eigenvalues --- 0.33487 0.33495 0.33508 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33859 Eigenvalues --- 0.33880 0.33915 0.33938 0.34011 0.34096 Eigenvalues --- 0.34314 0.34497 0.34727 0.34836 0.35110 Eigenvalues --- 0.35197 0.35341 0.35416 0.35681 0.51578 Eigenvalues --- 0.62407 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 D62 D66 R7 1 0.55991 -0.55492 0.12233 -0.12107 0.12028 D73 D75 D23 D65 R6 1 -0.11780 0.11503 0.11413 0.11351 -0.11272 RFO step: Lambda0=6.430808129D-05 Lambda=-3.83532974D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08772789 RMS(Int)= 0.00671307 Iteration 2 RMS(Cart)= 0.02484929 RMS(Int)= 0.00032448 Iteration 3 RMS(Cart)= 0.00063995 RMS(Int)= 0.00015546 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00015546 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57200 0.00025 0.00000 -0.05577 -0.05581 2.51619 R2 2.42490 -0.00001 0.00000 0.00766 0.00759 2.43249 R3 2.79167 0.00031 0.00000 0.00326 0.00327 2.79495 R4 2.93600 -0.00008 0.00000 0.00404 0.00404 2.94003 R5 2.64400 -0.00103 0.00000 0.03792 0.03794 2.68193 R6 3.69649 0.00047 0.00000 -0.01095 -0.01097 3.68553 R7 3.69212 -0.00013 0.00000 0.00141 0.00162 3.69374 R8 4.09255 0.00027 0.00000 0.00644 0.00647 4.09902 R9 3.84655 0.00086 0.00000 0.03244 0.03244 3.87899 R10 3.86155 -0.00000 0.00000 -0.01560 -0.01560 3.84595 R11 2.40022 -0.00030 0.00000 -0.00818 -0.00814 2.39208 R12 4.35090 -0.00008 0.00000 -0.01962 -0.01964 4.33126 R13 2.89698 0.00000 0.00000 -0.00238 -0.00239 2.89460 R14 2.12454 -0.00014 0.00000 -0.00171 -0.00171 2.12284 R15 2.69523 0.00009 0.00000 0.00092 0.00094 2.69617 R16 2.68954 -0.00014 0.00000 0.00017 0.00005 2.68959 R17 2.70221 0.00024 0.00000 0.00198 0.00201 2.70422 R18 2.71780 0.00026 0.00000 0.00153 0.00154 2.71934 R19 2.09316 -0.00001 0.00000 -0.00062 -0.00062 2.09255 R20 2.07726 -0.00012 0.00000 -0.00001 -0.00001 2.07724 R21 2.92957 -0.00009 0.00000 0.00024 0.00024 2.92981 R22 2.09925 -0.00004 0.00000 -0.00014 -0.00014 2.09910 R23 2.07445 0.00007 0.00000 0.00098 0.00083 2.07529 R24 2.88934 -0.00004 0.00000 -0.00125 -0.00124 2.88810 R25 2.07557 -0.00036 0.00000 -0.00029 -0.00029 2.07528 R26 2.09649 -0.00002 0.00000 -0.00029 -0.00029 2.09619 R27 2.88016 0.00005 0.00000 0.00113 0.00114 2.88131 R28 2.07988 -0.00011 0.00000 0.00012 0.00012 2.08000 R29 2.08775 -0.00010 0.00000 -0.00027 -0.00027 2.08748 R30 2.91328 -0.00027 0.00000 -0.00331 -0.00333 2.90995 R31 2.29727 0.00022 0.00000 -0.00020 -0.00020 2.29706 R32 2.78269 0.00030 0.00000 0.00022 0.00021 2.78291 R33 2.08942 0.00001 0.00000 0.00004 0.00004 2.08947 R34 2.08387 -0.00002 0.00000 -0.00011 -0.00011 2.08376 R35 2.92637 0.00001 0.00000 -0.00108 -0.00108 2.92529 R36 2.90669 0.00001 0.00000 -0.00012 -0.00012 2.90657 R37 2.90955 -0.00001 0.00000 -0.00012 -0.00012 2.90943 R38 2.91385 0.00005 0.00000 -0.00007 -0.00007 2.91378 R39 2.08834 -0.00000 0.00000 0.00007 0.00007 2.08840 R40 2.90860 -0.00001 0.00000 -0.00008 -0.00008 2.90853 R41 2.90903 0.00001 0.00000 0.00005 0.00005 2.90908 R42 2.08984 -0.00000 0.00000 0.00004 0.00004 2.08988 R43 2.09012 0.00000 0.00000 0.00008 0.00008 2.09020 R44 2.90871 -0.00002 0.00000 -0.00018 -0.00018 2.90853 R45 2.08438 -0.00005 0.00000 -0.00004 -0.00004 2.08433 R46 2.08701 -0.00001 0.00000 0.00005 0.00005 2.08706 R47 2.90948 -0.00001 0.00000 0.00011 0.00011 2.90959 R48 2.08781 0.00000 0.00000 0.00008 0.00008 2.08789 R49 2.90937 0.00003 0.00000 0.00014 0.00014 2.90951 R50 2.09025 -0.00000 0.00000 0.00005 0.00005 2.09030 R51 2.09030 0.00001 0.00000 0.00007 0.00007 2.09038 R52 2.90888 0.00002 0.00000 0.00009 0.00009 2.90896 R53 2.07923 0.00011 0.00000 0.00013 0.00013 2.07936 R54 2.08389 -0.00003 0.00000 0.00039 0.00039 2.08428 R55 2.90480 -0.00001 0.00000 0.00015 0.00015 2.90495 R56 2.09043 0.00001 0.00000 0.00005 0.00005 2.09048 R57 2.09031 0.00000 0.00000 0.00007 0.00007 2.09038 R58 2.90860 -0.00002 0.00000 -0.00004 -0.00004 2.90856 R59 2.08843 -0.00000 0.00000 0.00008 0.00008 2.08852 R60 2.08460 -0.00002 0.00000 -0.00044 -0.00044 2.08416 R61 2.08981 -0.00004 0.00000 -0.00055 -0.00055 2.08926 R62 2.90661 0.00000 0.00000 -0.00007 -0.00007 2.90654 R63 2.91291 0.00001 0.00000 0.00049 0.00048 2.91339 R64 2.08758 0.00001 0.00000 -0.00001 -0.00001 2.08757 R65 2.91055 -0.00001 0.00000 0.00006 0.00006 2.91061 R66 2.90858 0.00002 0.00000 -0.00007 -0.00007 2.90851 R67 2.90845 0.00004 0.00000 -0.00014 -0.00014 2.90831 R68 2.93308 -0.00002 0.00000 0.00124 0.00124 2.93432 R69 2.08454 -0.00006 0.00000 -0.00023 -0.00023 2.08431 R70 2.08503 -0.00004 0.00000 -0.00010 -0.00010 2.08493 R71 2.90703 -0.00002 0.00000 0.00019 0.00019 2.90722 R72 2.08988 0.00000 0.00000 -0.00005 -0.00005 2.08983 R73 2.09023 0.00000 0.00000 -0.00003 -0.00003 2.09019 R74 2.91058 -0.00001 0.00000 -0.00005 -0.00005 2.91053 R75 2.08773 -0.00000 0.00000 -0.00009 -0.00009 2.08764 R76 2.90841 -0.00001 0.00000 -0.00006 -0.00006 2.90835 R77 2.08967 0.00000 0.00000 -0.00002 -0.00002 2.08966 R78 2.08988 0.00000 0.00000 -0.00006 -0.00006 2.08982 R79 2.90879 -0.00000 0.00000 -0.00005 -0.00005 2.90873 R80 2.08982 0.00000 0.00000 -0.00003 -0.00003 2.08979 R81 2.08987 0.00000 0.00000 -0.00005 -0.00005 2.08981 R82 2.90869 0.00002 0.00000 -0.00002 -0.00002 2.90867 R83 2.09084 0.00001 0.00000 -0.00015 -0.00015 2.09070 R84 2.08684 -0.00002 0.00000 0.00009 0.00009 2.08693 R85 2.90788 -0.00001 0.00000 -0.00008 -0.00008 2.90781 R86 2.08795 0.00000 0.00000 -0.00008 -0.00008 2.08788 R87 2.90480 -0.00017 0.00000 -0.00083 -0.00086 2.90394 R88 2.08350 -0.00015 0.00000 -0.00041 -0.00041 2.08309 R89 2.08181 0.00005 0.00000 0.00136 0.00136 2.08316 R90 2.08533 -0.00001 0.00000 0.00027 0.00027 2.08559 R91 2.08276 -0.00000 0.00000 -0.00019 -0.00019 2.08258 R92 2.92085 0.00015 0.00000 -0.00165 -0.00166 2.91919 R93 2.08320 -0.00001 0.00000 0.00019 0.00019 2.08339 R94 2.08162 0.00004 0.00000 0.00030 0.00030 2.08193 R95 2.08253 -0.00000 0.00000 0.00006 0.00006 2.08259 R96 2.08356 -0.00008 0.00000 0.00003 0.00003 2.08359 R97 2.92028 -0.00020 0.00000 -0.00005 -0.00005 2.92023 R98 2.91748 0.00019 0.00000 0.00073 0.00073 2.91821 R99 2.91814 0.00000 0.00000 -0.00080 -0.00080 2.91733 R100 2.08835 0.00002 0.00000 0.00017 0.00017 2.08852 R101 2.08563 0.00008 0.00000 0.00057 0.00057 2.08621 R102 2.08592 -0.00007 0.00000 -0.00044 -0.00044 2.08548 R103 2.08817 -0.00001 0.00000 0.00014 0.00014 2.08831 R104 2.08618 0.00004 0.00000 0.00010 0.00010 2.08628 R105 2.08606 -0.00004 0.00000 -0.00010 -0.00010 2.08596 R106 2.08436 0.00052 0.00000 0.00330 0.00330 2.08766 R107 2.08691 -0.00081 0.00000 -0.00318 -0.00318 2.08374 R108 2.08818 0.00001 0.00000 -0.00004 -0.00004 2.08814 R109 2.68700 -0.00002 0.00000 -0.00068 -0.00066 2.68634 R110 2.68866 0.00004 0.00000 -0.00003 -0.00002 2.68863 R111 2.09593 0.00001 0.00000 0.00010 0.00010 2.09603 R112 2.90755 0.00006 0.00000 -0.00125 -0.00125 2.90630 R113 2.07439 -0.00002 0.00000 0.00045 0.00045 2.07483 R114 2.09251 0.00005 0.00000 -0.00005 -0.00005 2.09246 R115 2.07561 -0.00001 0.00000 -0.00004 -0.00004 2.07557 R116 2.91109 -0.00003 0.00000 0.00147 0.00146 2.91255 R117 2.08181 0.00000 0.00000 -0.00002 -0.00002 2.08179 R118 2.08249 -0.00001 0.00000 -0.00001 -0.00001 2.08249 R119 2.93566 -0.00006 0.00000 -0.00039 -0.00040 2.93526 R120 2.08186 0.00000 0.00000 0.00001 0.00001 2.08187 R121 2.08226 -0.00000 0.00000 -0.00013 -0.00013 2.08212 A1 1.85741 -0.00024 0.00000 0.00680 0.00669 1.86411 A2 1.68741 -0.00015 0.00000 0.01021 0.01028 1.69769 A3 1.77237 0.00028 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1.81367 0.00003 0.00000 -0.00237 -0.00241 1.81126 A23 1.61063 0.00024 0.00000 -0.00794 -0.00787 1.60275 A24 2.10920 -0.00001 0.00000 0.00591 0.00584 2.11503 A25 2.04619 0.00020 0.00000 0.00362 0.00356 2.04975 A26 1.93675 -0.00026 0.00000 0.00232 0.00224 1.93899 A27 2.11914 -0.00007 0.00000 0.00647 0.00652 2.12566 A28 2.19279 -0.00017 0.00000 0.00026 -0.00014 2.19265 A29 1.88499 0.00032 0.00000 0.00594 0.00577 1.89076 A30 2.06620 0.00082 0.00000 -0.00697 -0.00710 2.05909 A31 1.94693 -0.00033 0.00000 -0.01475 -0.01482 1.93211 A32 1.91870 -0.00044 0.00000 0.00006 -0.00015 1.91854 A33 1.91335 0.00000 0.00000 0.00110 0.00118 1.91453 A34 1.86683 0.00023 0.00000 0.00035 0.00043 1.86726 A35 1.85818 -0.00025 0.00000 -0.00045 -0.00070 1.85748 A36 1.89964 -0.00013 0.00000 -0.00191 -0.00194 1.89770 A37 1.93766 0.00015 0.00000 0.00166 0.00173 1.93939 A38 1.98572 -0.00001 0.00000 -0.00067 -0.00061 1.98511 A39 1.91802 0.00005 0.00000 0.00152 0.00161 1.91963 A40 1.86511 0.00008 0.00000 0.00079 0.00050 1.86561 A41 1.81915 -0.00021 0.00000 -0.00344 -0.00345 1.81570 A42 1.91631 -0.00008 0.00000 -0.00051 -0.00057 1.91574 A43 1.93639 0.00006 0.00000 0.00149 0.00144 1.93783 A44 2.00411 0.00010 0.00000 0.00010 0.00041 2.00452 A45 2.16732 0.00007 0.00000 0.01003 0.00946 2.17678 A46 1.87296 -0.00006 0.00000 -0.00014 -0.00013 1.87283 A47 1.91442 -0.00004 0.00000 -0.00089 -0.00090 1.91352 A48 1.82495 0.00012 0.00000 0.00216 0.00215 1.82709 A49 1.92595 -0.00007 0.00000 -0.00058 -0.00058 1.92536 A50 1.97111 0.00012 0.00000 0.00080 0.00079 1.97189 A51 1.94974 -0.00005 0.00000 -0.00122 -0.00120 1.94854 A52 1.86910 -0.00019 0.00000 0.00172 0.00175 1.87085 A53 1.90735 -0.00001 0.00000 -0.00127 -0.00126 1.90609 A54 1.85986 0.00036 0.00000 0.00159 0.00152 1.86139 A55 1.89869 0.00010 0.00000 -0.00119 -0.00120 1.89749 A56 1.97038 -0.00007 0.00000 -0.00293 -0.00290 1.96748 A57 1.95545 -0.00019 0.00000 0.00214 0.00215 1.95760 A58 1.87455 -0.00000 0.00000 0.00008 0.00008 1.87464 A59 1.91063 0.00000 0.00000 0.00025 0.00025 1.91087 A60 1.92118 0.00000 0.00000 0.00029 0.00029 1.92147 A61 1.89870 -0.00000 0.00000 -0.00091 -0.00091 1.89779 A62 1.92950 -0.00000 0.00000 -0.00042 -0.00042 1.92907 A63 1.92834 -0.00000 0.00000 0.00068 0.00068 1.92902 A64 1.87982 0.00002 0.00000 0.00203 0.00203 1.88185 A65 1.98648 -0.00000 0.00000 0.00061 0.00061 1.98708 A66 1.90888 -0.00003 0.00000 -0.00210 -0.00210 1.90678 A67 1.88906 -0.00001 0.00000 0.00088 0.00087 1.88994 A68 1.89062 -0.00001 0.00000 -0.00037 -0.00037 1.89025 A69 1.90661 0.00003 0.00000 -0.00101 -0.00101 1.90559 A70 1.90744 0.00001 0.00000 0.00052 0.00052 1.90795 A71 1.90891 0.00000 0.00000 -0.00008 -0.00009 1.90883 A72 1.91006 -0.00001 0.00000 -0.00057 -0.00057 1.90949 A73 1.91368 -0.00000 0.00000 -0.00014 -0.00014 1.91354 A74 1.91372 -0.00000 0.00000 -0.00006 -0.00006 1.91367 A75 1.90998 0.00001 0.00000 0.00034 0.00034 1.91031 A76 1.91948 0.00000 0.00000 -0.00023 -0.00023 1.91924 A77 1.92252 0.00000 0.00000 0.00035 0.00035 1.92287 A78 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0.00016 0.00000 0.01914 0.01915 2.74851 D365 0.62470 0.00010 0.00000 0.01679 0.01678 0.64149 D366 -0.33008 -0.00003 0.00000 -0.03435 -0.03439 -0.36447 D367 -2.45354 -0.00003 0.00000 -0.03750 -0.03751 -2.49105 D368 1.71044 -0.00003 0.00000 -0.03865 -0.03870 1.67174 D369 1.74769 -0.00005 0.00000 -0.03840 -0.03844 1.70926 D370 -0.37576 -0.00004 0.00000 -0.04155 -0.04156 -0.41732 D371 -2.49497 -0.00004 0.00000 -0.04269 -0.04274 -2.53772 D372 -2.44048 -0.00002 0.00000 -0.03770 -0.03769 -2.47817 D373 1.71925 -0.00001 0.00000 -0.04085 -0.04081 1.67844 D374 -0.39996 -0.00001 0.00000 -0.04200 -0.04200 -0.44196 D375 -3.13999 -0.00007 0.00000 -0.01280 -0.01286 3.13034 D376 -1.04553 -0.00008 0.00000 -0.01349 -0.01354 -1.05907 D377 1.04748 -0.00008 0.00000 -0.01460 -0.01465 1.03283 D378 1.05140 0.00004 0.00000 -0.00426 -0.00382 1.04758 D379 -3.13733 0.00004 0.00000 -0.00495 -0.00451 3.14135 D380 -1.04431 0.00003 0.00000 -0.00606 -0.00562 -1.04993 D381 -1.05185 -0.00001 0.00000 -0.00852 -0.00890 -1.06075 D382 1.04261 -0.00001 0.00000 -0.00920 -0.00959 1.03302 D383 3.13562 -0.00002 0.00000 -0.01031 -0.01070 3.12493 D384 -3.13389 0.00005 0.00000 0.00206 0.00250 -3.13140 D385 -1.04091 0.00006 0.00000 0.00265 0.00308 -1.03783 D386 1.05595 0.00008 0.00000 0.00206 0.00249 1.05845 D387 -1.04983 0.00015 0.00000 -0.00509 -0.00513 -1.05496 D388 1.04315 0.00016 0.00000 -0.00451 -0.00455 1.03861 D389 3.14002 0.00018 0.00000 -0.00510 -0.00513 3.13488 D390 1.05524 -0.00027 0.00000 -0.00771 -0.00811 1.04713 D391 -3.13496 -0.00026 0.00000 -0.00713 -0.00753 3.14070 D392 -1.03810 -0.00025 0.00000 -0.00772 -0.00811 -1.04621 D393 -1.05642 0.00004 0.00000 0.00234 0.00192 -1.05450 D394 1.03824 0.00008 0.00000 0.00312 0.00270 1.04094 D395 3.13428 -0.00001 0.00000 0.00138 0.00096 3.13524 D396 -3.13877 0.00015 0.00000 0.00366 0.00359 -3.13517 D397 -1.04410 0.00019 0.00000 0.00444 0.00437 -1.03973 D398 1.05194 0.00010 0.00000 0.00270 0.00263 1.05457 D399 1.03957 -0.00002 0.00000 0.00509 0.00557 1.04514 D400 3.13423 0.00002 0.00000 0.00587 0.00635 3.14058 D401 -1.05292 -0.00007 0.00000 0.00413 0.00462 -1.04830 D402 -1.65739 0.00001 0.00000 -0.01552 -0.01550 -1.67288 D403 2.54903 0.00000 0.00000 -0.01657 -0.01653 2.53250 D404 0.40867 -0.00002 0.00000 -0.01540 -0.01538 0.39329 D405 1.35596 0.00006 0.00000 0.00075 0.00074 1.35671 D406 -0.72081 0.00005 0.00000 -0.00031 -0.00029 -0.72110 D407 -2.86116 0.00003 0.00000 0.00086 0.00086 -2.86030 D408 1.65052 0.00003 0.00000 -0.00106 -0.00102 1.64950 D409 -0.40537 0.00004 0.00000 0.00042 0.00045 -0.40492 D410 -2.54727 -0.00001 0.00000 -0.00032 -0.00029 -2.54755 D411 -1.37503 -0.00000 0.00000 -0.01512 -0.01514 -1.39018 D412 2.85226 0.00001 0.00000 -0.01364 -0.01368 2.83858 D413 0.71036 -0.00004 0.00000 -0.01439 -0.01441 0.69595 D414 2.55210 -0.00000 0.00000 0.01539 0.01538 2.56747 D415 -1.63790 0.00000 0.00000 0.01544 0.01545 -1.62245 D416 0.42971 0.00001 0.00000 0.01426 0.01426 0.44397 D417 0.49591 -0.00002 0.00000 0.01425 0.01425 0.51016 D418 2.58910 -0.00001 0.00000 0.01431 0.01432 2.60342 D419 -1.62648 0.00000 0.00000 0.01312 0.01313 -1.61335 D420 -1.67563 -0.00000 0.00000 0.01424 0.01424 -1.66139 D421 0.41756 0.00000 0.00000 0.01430 0.01431 0.43187 D422 2.48517 0.00002 0.00000 0.01311 0.01312 2.49828 D423 -0.40578 0.00000 0.00000 0.02288 0.02289 -0.38290 D424 -2.52676 0.00003 0.00000 0.02604 0.02605 -2.50071 D425 1.66530 0.00002 0.00000 0.02652 0.02652 1.69182 D426 1.65655 0.00001 0.00000 0.02375 0.02374 1.68029 D427 -0.46443 0.00004 0.00000 0.02690 0.02691 -0.43752 D428 -2.55555 0.00003 0.00000 0.02739 0.02737 -2.52818 D429 -2.47010 -0.00002 0.00000 0.02238 0.02239 -2.44771 D430 1.69211 0.00001 0.00000 0.02554 0.02555 1.71767 D431 -0.39901 0.00000 0.00000 0.02602 0.02602 -0.37299 D432 -0.01383 -0.00000 0.00000 -0.02196 -0.02197 -0.03580 D433 2.09202 -0.00001 0.00000 -0.02510 -0.02511 2.06691 D434 -2.08398 -0.00001 0.00000 -0.02638 -0.02638 -2.11036 D435 -2.12231 -0.00000 0.00000 -0.02372 -0.02371 -2.14602 D436 -0.01645 -0.00001 0.00000 -0.02686 -0.02686 -0.04330 D437 2.09073 -0.00001 0.00000 -0.02814 -0.02812 2.06261 D438 2.05066 0.00001 0.00000 -0.02377 -0.02378 2.02688 D439 -2.12666 0.00000 0.00000 -0.02691 -0.02692 -2.15359 D440 -0.01949 0.00000 0.00000 -0.02819 -0.02819 -0.04767 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.965978 0.001800 NO RMS Displacement 0.106840 0.001200 NO Predicted change in Energy=-2.693250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.486828 1.134778 0.630934 2 1 0 0.865566 0.000906 0.044583 3 8 0 -0.758046 1.001359 0.929974 4 3 0 -2.109554 -0.230864 0.252690 5 8 0 -0.697278 -1.370422 -0.473613 6 6 0 0.498341 -1.366142 -0.057903 7 8 0 -3.565245 -1.538700 -0.683022 8 8 0 -2.703829 -0.910771 2.096062 9 6 0 -4.860547 -1.745259 -0.121646 10 1 0 -5.619156 -1.212975 -0.727749 11 1 0 -4.846265 -1.309968 0.887624 12 6 0 -3.264835 -2.640153 -1.532876 13 1 0 -3.767573 -2.510218 -2.514834 14 1 0 -2.175470 -2.648321 -1.671614 15 6 0 -2.325427 -0.148725 3.246668 16 1 0 -2.084040 0.865580 2.901789 17 1 0 -3.167483 -0.119977 3.968171 18 6 0 -2.328825 -2.288457 2.275275 19 1 0 -1.755409 -2.588028 1.384787 20 1 0 -3.240988 -2.908672 2.334724 21 6 0 1.448248 1.094879 1.754137 22 6 0 2.224206 0.991569 2.684076 23 6 0 0.509035 3.590794 0.122471 24 1 0 1.141246 3.772708 1.011169 25 1 0 -0.541736 3.605658 0.456475 26 6 0 0.826141 2.191704 -0.459150 27 6 0 0.754899 4.682045 -0.933206 28 1 0 0.521241 5.670752 -0.498249 29 6 0 2.229864 4.645227 -1.371416 30 1 0 2.886468 4.846183 -0.504503 31 1 0 2.425305 5.435960 -2.119726 32 6 0 2.300013 2.176202 -0.903949 33 1 0 2.555283 1.187508 -1.320953 34 1 0 2.958055 2.337946 -0.031838 35 6 0 2.552438 3.262500 -1.965492 36 1 0 3.612604 3.229838 -2.274863 37 6 0 1.649828 3.005997 -3.186153 38 1 0 1.839367 3.768180 -3.965057 39 1 0 1.886047 2.020545 -3.629684 40 6 0 -0.076381 1.962263 -1.688087 41 1 0 -1.128049 1.969371 -1.364490 42 1 0 0.121471 0.961777 -2.108078 43 6 0 -0.148842 4.426581 -2.152960 44 1 0 -1.212006 4.465509 -1.849770 45 1 0 0.004255 5.216934 -2.911607 46 6 0 0.174077 3.045188 -2.749985 47 1 0 -0.476751 2.858233 -3.623442 48 6 0 3.007422 -1.662414 -0.278041 49 1 0 3.173605 -0.572117 -0.280696 50 1 0 3.033183 -1.982779 0.779803 51 6 0 4.121232 -2.367005 -1.070917 52 1 0 5.101459 -2.112566 -0.629592 53 6 0 1.628078 -1.986272 -0.885795 54 6 0 1.597098 -1.546923 -2.360438 55 1 0 1.730296 -0.453919 -2.424837 56 1 0 0.607702 -1.777575 -2.790742 57 6 0 4.077229 -1.898810 -2.537599 58 1 0 4.889812 -2.379028 -3.113878 59 1 0 4.241775 -0.806289 -2.589958 60 6 0 2.710506 -2.253639 -3.152685 61 1 0 2.679487 -1.918165 -4.204791 62 6 0 2.498274 -3.776647 -3.089305 63 1 0 1.525363 -4.041389 -3.543339 64 1 0 3.282577 -4.295270 -3.671440 65 6 0 3.906852 -3.889950 -1.011282 66 1 0 3.953362 -4.236844 0.037740 67 1 0 4.711679 -4.410140 -1.563214 68 6 0 1.425696 -3.524929 -0.833924 69 1 0 1.428499 -3.862482 0.219669 70 1 0 0.435474 -3.773320 -1.255068 71 6 0 2.537768 -4.239297 -1.621776 72 1 0 2.375441 -5.330990 -1.571123 73 1 0 0.665023 -1.530546 1.040787 74 6 0 -1.119503 -0.885680 3.818873 75 6 0 -1.496226 -2.354377 3.568973 76 6 0 -5.106320 -3.275960 -0.137744 77 6 0 -3.826149 -3.849064 -0.785066 78 1 0 -5.996561 -3.518923 -0.740992 79 1 0 -5.272749 -3.679005 0.873995 80 1 0 -4.024855 -4.708418 -1.445796 81 1 0 -3.107858 -4.169290 -0.012269 82 1 0 -0.941838 -0.658973 4.882902 83 1 0 -0.222554 -0.603443 3.243522 84 1 0 -2.104063 -2.744226 4.403595 85 1 0 -0.616148 -3.008504 3.458987 86 6 0 3.192816 0.845631 3.783710 87 6 0 3.886789 -0.528895 3.652988 88 1 0 4.628863 -0.659251 4.461564 89 1 0 3.149298 -1.347614 3.720550 90 1 0 4.405560 -0.617145 2.682936 91 6 0 4.248026 1.968873 3.685891 92 1 0 4.989441 1.867341 4.499037 93 1 0 4.781282 1.922602 2.720316 94 1 0 3.773435 2.961930 3.769975 95 6 0 2.458704 0.924943 5.139464 96 1 0 1.948116 1.897897 5.253982 97 1 0 1.700966 0.128115 5.221741 98 1 0 3.178523 0.809651 5.969877 99 8 0 -3.348306 1.258976 -0.370099 100 6 0 -4.054549 1.417160 -1.593622 101 1 0 -3.462402 2.058341 -2.278098 102 6 0 -3.542712 2.464606 0.359914 103 1 0 -2.855599 3.242214 -0.026445 104 1 0 -3.288608 2.268725 1.410353 105 6 0 -5.374307 2.101805 -1.200188 106 1 0 -5.734292 2.778793 -1.991198 107 1 0 -6.157982 1.348506 -1.019062 108 6 0 -5.015532 2.846863 0.114661 109 1 0 -5.137682 3.938478 0.030074 110 1 0 -5.652128 2.502433 0.945385 111 1 0 -4.168089 0.420752 -2.040592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0722786 0.0612935 0.0541132 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6635.1987733062 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6634.9367233020 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71039 LenP2D= 175349. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.02D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.014022 -0.001630 0.013599 Ang= 2.25 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105352428. Iteration 1 A*A^-1 deviation from unit magnitude is 1.55D-14 for 5916. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2213 393. Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 5916. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3806 1016. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79190317 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71039 LenP2D= 175349. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000054487 -0.000008985 -0.000169439 2 1 0.000431971 -0.001029631 -0.000044982 3 8 -0.000279310 0.000209053 0.000022891 4 3 -0.000581713 0.000097643 -0.000213179 5 8 0.000288968 0.000023160 0.000170763 6 6 -0.000131144 0.001352748 0.000154639 7 8 0.000232871 -0.000145849 0.000127186 8 8 0.000089281 0.000080820 0.000003109 9 6 -0.000032311 -0.000068342 0.000045089 10 1 0.000022127 -0.000038400 0.000028248 11 1 -0.000076079 -0.000026535 0.000019566 12 6 -0.000014689 0.000046071 -0.000113453 13 1 0.000027332 0.000005855 0.000025941 14 1 -0.000127007 0.000032464 0.000018715 15 6 0.000177393 0.000120914 -0.000021387 16 1 -0.000064713 0.000086906 -0.000119484 17 1 -0.000053502 -0.000018798 0.000006875 18 6 -0.000116614 0.000070098 0.000038001 19 1 0.000043654 -0.000089648 0.000053538 20 1 0.000078578 0.000110302 0.000072261 21 6 0.000118037 -0.000149814 0.000039206 22 6 -0.000031668 -0.000382649 -0.000031892 23 6 0.000020353 -0.000011148 0.000024530 24 1 0.000005523 0.000007456 0.000029496 25 1 0.000021116 -0.000008585 -0.000039832 26 6 -0.000034363 -0.000119613 -0.000068495 27 6 -0.000007725 0.000009262 0.000002210 28 1 -0.000000915 -0.000001176 0.000002229 29 6 0.000004186 -0.000000762 -0.000002809 30 1 0.000004343 -0.000002999 0.000001720 31 1 0.000000175 0.000004134 0.000003645 32 6 -0.000030411 0.000017358 0.000018380 33 1 0.000022992 0.000026316 -0.000005507 34 1 0.000010685 -0.000028885 0.000015521 35 6 0.000020971 0.000003838 0.000008246 36 1 0.000002722 -0.000001033 0.000001863 37 6 0.000002507 -0.000006718 0.000000796 38 1 0.000005333 0.000002714 0.000004592 39 1 -0.000003561 0.000008601 -0.000009601 40 6 0.000000545 0.000005153 0.000038001 41 1 -0.000005383 -0.000024724 -0.000007275 42 1 -0.000030462 -0.000012969 0.000033235 43 6 0.000003898 0.000004926 0.000007563 44 1 0.000007265 0.000003218 0.000007219 45 1 0.000001592 0.000001055 0.000003954 46 6 0.000010528 0.000007328 -0.000001044 47 1 0.000003898 -0.000000884 0.000004842 48 6 0.000059246 -0.000160714 0.000138187 49 1 -0.000024548 -0.000026362 0.000024544 50 1 -0.000118198 0.000184713 -0.000069915 51 6 0.000065919 0.000022708 -0.000016265 52 1 -0.000018640 0.000004033 0.000000408 53 6 -0.000023403 -0.000014357 -0.000000466 54 6 0.000030925 0.000019428 -0.000002547 55 1 -0.000016013 -0.000022482 0.000005964 56 1 -0.000062090 -0.000091350 -0.000064571 57 6 -0.000021884 -0.000009871 -0.000015310 58 1 -0.000005291 0.000005327 -0.000011226 59 1 0.000009674 0.000002849 0.000001299 60 6 0.000000047 -0.000000126 0.000007864 61 1 0.000003947 0.000004999 -0.000003598 62 6 -0.000011948 0.000020838 -0.000004450 63 1 0.000001411 -0.000000203 -0.000004493 64 1 -0.000001947 -0.000001956 -0.000005606 65 6 -0.000014009 0.000009627 -0.000006738 66 1 0.000001804 0.000005509 0.000000163 67 1 -0.000004183 -0.000003091 -0.000006098 68 6 0.000039168 0.000034063 -0.000033413 69 1 -0.000017956 0.000006365 -0.000008048 70 1 0.000015012 -0.000005931 -0.000019533 71 6 0.000010268 -0.000003217 0.000005924 72 1 -0.000006805 -0.000002111 -0.000001830 73 1 0.000037915 -0.000160233 -0.000097085 74 6 0.000101363 -0.000181040 0.000251978 75 6 0.000053226 -0.000073303 -0.000087213 76 6 0.000009675 -0.000021902 0.000002202 77 6 -0.000024612 0.000032838 0.000031094 78 1 -0.000023503 0.000030422 -0.000019134 79 1 0.000042962 -0.000057803 -0.000042058 80 1 -0.000037404 -0.000031097 0.000037534 81 1 -0.000004690 0.000011853 -0.000019715 82 1 0.000125765 -0.000002731 -0.000146147 83 1 0.000054725 0.000031276 -0.000014879 84 1 -0.000064578 -0.000093402 0.000001150 85 1 0.000031881 0.000076688 -0.000106553 86 6 0.000183741 0.000825578 0.000345071 87 6 -0.000050685 0.000331746 0.000042989 88 1 0.000008332 0.000034694 0.000064762 89 1 0.000027446 -0.000032360 0.000001515 90 1 0.000171068 -0.000109407 -0.000003618 91 6 -0.000242918 -0.000102236 -0.000397156 92 1 -0.000009570 0.000014306 -0.000009964 93 1 -0.000082737 0.000049383 -0.000032525 94 1 -0.000003658 -0.000061329 -0.000007027 95 6 0.000085899 -0.001478876 0.000021312 96 1 0.000284217 0.000392665 0.000027890 97 1 -0.000538664 0.000522702 0.000099224 98 1 0.000020058 -0.000014911 0.000007932 99 8 -0.000090639 -0.000010635 -0.000124150 100 6 -0.000064375 0.000049306 -0.000139949 101 1 0.000005953 -0.000008277 0.000021362 102 6 0.000064829 -0.000016962 0.000089770 103 1 0.000002800 -0.000009296 0.000011431 104 1 -0.000038072 -0.000024099 0.000010165 105 6 -0.000000028 -0.000038003 0.000025607 106 1 -0.000002588 -0.000007693 0.000000926 107 1 -0.000004033 -0.000000241 0.000008467 108 6 -0.000001793 -0.000020594 0.000033623 109 1 -0.000014852 -0.000002313 -0.000007845 110 1 0.000002764 0.000022490 0.000010685 111 1 0.000002509 -0.000005131 0.000012391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478876 RMS 0.000164291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837625 RMS 0.000132171 Search for a saddle point. Step number 9 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01995 0.00000 0.00015 0.00024 0.00049 Eigenvalues --- 0.00070 0.00075 0.00160 0.00214 0.00265 Eigenvalues --- 0.00324 0.00348 0.00371 0.00385 0.00404 Eigenvalues --- 0.00420 0.00499 0.00511 0.00573 0.00621 Eigenvalues --- 0.00630 0.00763 0.00833 0.00875 0.00895 Eigenvalues --- 0.00907 0.00923 0.00941 0.00977 0.01010 Eigenvalues --- 0.01033 0.01068 0.01079 0.01081 0.01085 Eigenvalues --- 0.01123 0.01287 0.01374 0.01503 0.01640 Eigenvalues --- 0.01949 0.02030 0.02074 0.02096 0.02128 Eigenvalues --- 0.02146 0.02159 0.02177 0.02270 0.02423 Eigenvalues --- 0.02550 0.02802 0.02899 0.03157 0.03158 Eigenvalues --- 0.03227 0.03310 0.03348 0.03421 0.03438 Eigenvalues --- 0.03543 0.03607 0.03614 0.03673 0.03815 Eigenvalues --- 0.03836 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03892 0.03926 0.03961 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04356 0.04399 Eigenvalues --- 0.04435 0.04475 0.04502 0.04510 0.04515 Eigenvalues --- 0.04519 0.04548 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04718 0.04921 Eigenvalues --- 0.05054 0.05072 0.05113 0.05136 0.05162 Eigenvalues --- 0.05177 0.05224 0.05271 0.05330 0.05405 Eigenvalues --- 0.05444 0.05608 0.05627 0.05792 0.05821 Eigenvalues --- 0.05896 0.05985 0.05997 0.06005 0.06009 Eigenvalues --- 0.06060 0.06066 0.06085 0.06117 0.06208 Eigenvalues --- 0.06256 0.06267 0.06295 0.06396 0.06680 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07082 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07656 0.07717 0.07723 0.07741 0.07752 Eigenvalues --- 0.07789 0.07874 0.07907 0.07970 0.07978 Eigenvalues --- 0.08010 0.08072 0.08097 0.08142 0.08154 Eigenvalues --- 0.08163 0.08234 0.08255 0.08289 0.08320 Eigenvalues --- 0.08391 0.08498 0.08679 0.08803 0.08925 Eigenvalues --- 0.09016 0.09024 0.09222 0.09295 0.09382 Eigenvalues --- 0.09397 0.09835 0.09861 0.10017 0.10089 Eigenvalues --- 0.10181 0.10280 0.10407 0.11226 0.11461 Eigenvalues --- 0.12126 0.12129 0.12354 0.12685 0.14112 Eigenvalues --- 0.14293 0.14862 0.14872 0.15501 0.16020 Eigenvalues --- 0.17055 0.17218 0.17365 0.17453 0.17594 Eigenvalues --- 0.17806 0.18283 0.18935 0.19620 0.20673 Eigenvalues --- 0.20795 0.20935 0.21004 0.21149 0.21152 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22502 Eigenvalues --- 0.22670 0.22761 0.22941 0.23215 0.23275 Eigenvalues --- 0.24207 0.24358 0.24459 0.24477 0.24526 Eigenvalues --- 0.24572 0.24591 0.24651 0.24865 0.24933 Eigenvalues --- 0.26088 0.26800 0.26847 0.26902 0.26957 Eigenvalues --- 0.27123 0.27155 0.27530 0.27589 0.27785 Eigenvalues --- 0.27915 0.27991 0.28164 0.28226 0.28865 Eigenvalues --- 0.29245 0.29407 0.29831 0.30086 0.30302 Eigenvalues --- 0.30496 0.30744 0.30840 0.31214 0.31342 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32518 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33263 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33440 Eigenvalues --- 0.33487 0.33497 0.33508 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33859 Eigenvalues --- 0.33880 0.33915 0.33936 0.34011 0.34096 Eigenvalues --- 0.34313 0.34496 0.34725 0.34837 0.35107 Eigenvalues --- 0.35195 0.35338 0.35414 0.35680 0.51575 Eigenvalues --- 0.62407 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 D62 R7 D66 1 -0.56046 0.55547 -0.12240 -0.12117 0.11887 D73 D65 D75 D23 D63 1 0.11827 -0.11634 -0.11518 -0.11427 0.11281 RFO step: Lambda0=2.901451175D-05 Lambda=-2.95917266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04231245 RMS(Int)= 0.00053440 Iteration 2 RMS(Cart)= 0.00107684 RMS(Int)= 0.00007812 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00007812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51619 0.00012 0.00000 0.03962 0.03973 2.55592 R2 2.43249 0.00014 0.00000 -0.00528 -0.00524 2.42725 R3 2.79495 -0.00017 0.00000 -0.00177 -0.00178 2.79317 R4 2.94003 0.00014 0.00000 -0.00227 -0.00227 2.93777 R5 2.68193 0.00117 0.00000 -0.01575 -0.01568 2.66625 R6 3.68553 -0.00019 0.00000 0.01547 0.01543 3.70096 R7 3.69374 0.00033 0.00000 0.01099 0.01089 3.70463 R8 4.09902 -0.00020 0.00000 -0.06170 -0.06173 4.03729 R9 3.87899 -0.00002 0.00000 0.00496 0.00496 3.88394 R10 3.84595 0.00013 0.00000 0.02100 0.02100 3.86695 R11 2.39208 0.00020 0.00000 0.00447 0.00446 2.39654 R12 4.33126 0.00014 0.00000 0.04044 0.04047 4.37173 R13 2.89460 -0.00014 0.00000 0.00090 0.00090 2.89550 R14 2.12284 0.00007 0.00000 0.00112 0.00112 2.12395 R15 2.69617 0.00000 0.00000 0.00029 0.00029 2.69646 R16 2.68959 -0.00003 0.00000 -0.00016 -0.00019 2.68940 R17 2.70422 0.00010 0.00000 0.00242 0.00243 2.70665 R18 2.71934 0.00006 0.00000 0.00219 0.00209 2.72144 R19 2.09255 0.00002 0.00000 -0.00020 -0.00020 2.09235 R20 2.07724 -0.00001 0.00000 -0.00024 -0.00024 2.07701 R21 2.92981 -0.00007 0.00000 -0.00090 -0.00088 2.92893 R22 2.09910 0.00001 0.00000 -0.00021 -0.00021 2.09889 R23 2.07529 0.00000 0.00000 -0.00004 -0.00001 2.07527 R24 2.88810 0.00004 0.00000 0.00060 0.00059 2.88869 R25 2.07528 -0.00012 0.00000 -0.00017 -0.00017 2.07511 R26 2.09619 0.00004 0.00000 -0.00016 -0.00016 2.09603 R27 2.88131 0.00001 0.00000 -0.00094 -0.00084 2.88047 R28 2.08000 0.00005 0.00000 0.00107 0.00107 2.08107 R29 2.08748 0.00000 0.00000 -0.00075 -0.00075 2.08673 R30 2.90995 0.00022 0.00000 -0.00324 -0.00331 2.90664 R31 2.29706 -0.00021 0.00000 0.00019 0.00019 2.29726 R32 2.78291 -0.00017 0.00000 0.00006 0.00006 2.78297 R33 2.08947 -0.00002 0.00000 -0.00018 -0.00018 2.08929 R34 2.08376 -0.00001 0.00000 0.00021 0.00021 2.08397 R35 2.92529 -0.00000 0.00000 0.00043 0.00043 2.92572 R36 2.90657 0.00002 0.00000 0.00031 0.00031 2.90688 R37 2.90943 0.00002 0.00000 0.00030 0.00030 2.90973 R38 2.91378 0.00006 0.00000 -0.00003 -0.00003 2.91375 R39 2.08840 0.00000 0.00000 -0.00005 -0.00005 2.08835 R40 2.90853 0.00001 0.00000 0.00005 0.00005 2.90858 R41 2.90908 0.00000 0.00000 0.00003 0.00003 2.90911 R42 2.08988 0.00000 0.00000 -0.00004 -0.00004 2.08984 R43 2.09020 -0.00000 0.00000 -0.00004 -0.00004 2.09016 R44 2.90853 -0.00002 0.00000 0.00002 0.00002 2.90855 R45 2.08433 0.00003 0.00000 -0.00013 -0.00013 2.08421 R46 2.08706 -0.00000 0.00000 0.00006 0.00006 2.08712 R47 2.90959 -0.00001 0.00000 -0.00016 -0.00016 2.90943 R48 2.08789 0.00000 0.00000 -0.00004 -0.00004 2.08785 R49 2.90951 0.00000 0.00000 -0.00001 -0.00001 2.90950 R50 2.09030 0.00000 0.00000 -0.00003 -0.00003 2.09027 R51 2.09038 0.00000 0.00000 -0.00004 -0.00004 2.09034 R52 2.90896 0.00001 0.00000 0.00004 0.00004 2.90901 R53 2.07936 0.00001 0.00000 0.00002 0.00002 2.07938 R54 2.08428 -0.00000 0.00000 -0.00009 -0.00009 2.08419 R55 2.90495 -0.00000 0.00000 -0.00034 -0.00034 2.90461 R56 2.09048 -0.00001 0.00000 -0.00005 -0.00005 2.09044 R57 2.09038 0.00000 0.00000 -0.00004 -0.00004 2.09034 R58 2.90856 -0.00002 0.00000 -0.00008 -0.00008 2.90848 R59 2.08852 0.00000 0.00000 -0.00003 -0.00003 2.08848 R60 2.08416 0.00002 0.00000 0.00040 0.00040 2.08456 R61 2.08926 0.00013 0.00000 0.00065 0.00065 2.08991 R62 2.90654 -0.00002 0.00000 0.00007 0.00007 2.90661 R63 2.91339 -0.00009 0.00000 -0.00054 -0.00054 2.91285 R64 2.08757 -0.00002 0.00000 -0.00002 -0.00002 2.08755 R65 2.91061 -0.00001 0.00000 0.00012 0.00012 2.91073 R66 2.90851 -0.00001 0.00000 0.00006 0.00006 2.90857 R67 2.90831 -0.00005 0.00000 -0.00025 -0.00025 2.90807 R68 2.93432 0.00002 0.00000 -0.00065 -0.00065 2.93368 R69 2.08431 0.00002 0.00000 0.00024 0.00024 2.08456 R70 2.08493 0.00001 0.00000 0.00009 0.00009 2.08502 R71 2.90722 0.00004 0.00000 -0.00005 -0.00005 2.90717 R72 2.08983 -0.00001 0.00000 0.00002 0.00002 2.08985 R73 2.09019 -0.00000 0.00000 0.00001 0.00001 2.09020 R74 2.91053 0.00003 0.00000 0.00028 0.00028 2.91080 R75 2.08764 -0.00001 0.00000 0.00004 0.00004 2.08768 R76 2.90835 0.00004 0.00000 0.00012 0.00012 2.90846 R77 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08965 R78 2.08982 -0.00001 0.00000 0.00003 0.00003 2.08985 R79 2.90873 -0.00000 0.00000 0.00003 0.00003 2.90877 R80 2.08979 0.00000 0.00000 0.00004 0.00004 2.08983 R81 2.08981 -0.00001 0.00000 0.00002 0.00002 2.08984 R82 2.90867 -0.00003 0.00000 -0.00003 -0.00003 2.90863 R83 2.09070 0.00001 0.00000 0.00015 0.00015 2.09085 R84 2.08693 -0.00002 0.00000 -0.00012 -0.00012 2.08681 R85 2.90781 -0.00002 0.00000 -0.00025 -0.00025 2.90756 R86 2.08788 -0.00000 0.00000 0.00006 0.00006 2.08794 R87 2.90394 0.00001 0.00000 -0.00228 -0.00223 2.90171 R88 2.08309 0.00016 0.00000 0.00038 0.00038 2.08347 R89 2.08316 0.00003 0.00000 0.00003 0.00003 2.08319 R90 2.08559 -0.00001 0.00000 0.00049 0.00049 2.08609 R91 2.08258 0.00005 0.00000 0.00032 0.00032 2.08289 R92 2.91919 -0.00001 0.00000 0.00092 0.00093 2.92012 R93 2.08339 0.00001 0.00000 -0.00008 -0.00008 2.08331 R94 2.08193 0.00001 0.00000 -0.00002 -0.00002 2.08191 R95 2.08259 0.00001 0.00000 -0.00007 -0.00007 2.08252 R96 2.08359 0.00001 0.00000 -0.00017 -0.00017 2.08342 R97 2.92023 0.00028 0.00000 0.00050 0.00050 2.92073 R98 2.91821 -0.00015 0.00000 -0.00052 -0.00052 2.91769 R99 2.91733 -0.00008 0.00000 0.00022 0.00022 2.91755 R100 2.08852 -0.00004 0.00000 -0.00017 -0.00017 2.08836 R101 2.08621 -0.00004 0.00000 -0.00046 -0.00046 2.08575 R102 2.08548 0.00008 0.00000 0.00034 0.00034 2.08583 R103 2.08831 0.00000 0.00000 -0.00009 -0.00009 2.08822 R104 2.08628 -0.00007 0.00000 -0.00009 -0.00009 2.08618 R105 2.08596 0.00006 0.00000 0.00012 0.00012 2.08608 R106 2.08766 -0.00048 0.00000 -0.00271 -0.00271 2.08495 R107 2.08374 0.00075 0.00000 0.00279 0.00279 2.08652 R108 2.08814 0.00001 0.00000 0.00009 0.00009 2.08823 R109 2.68634 -0.00001 0.00000 0.00010 0.00012 2.68646 R110 2.68863 -0.00000 0.00000 -0.00053 -0.00044 2.68820 R111 2.09603 0.00002 0.00000 0.00011 0.00011 2.09614 R112 2.90630 -0.00002 0.00000 -0.00039 -0.00033 2.90597 R113 2.07483 0.00000 0.00000 0.00008 0.00008 2.07491 R114 2.09246 0.00001 0.00000 -0.00025 -0.00025 2.09221 R115 2.07557 -0.00002 0.00000 0.00036 0.00036 2.07593 R116 2.91255 0.00003 0.00000 0.00050 0.00041 2.91296 R117 2.08179 0.00001 0.00000 0.00001 0.00001 2.08179 R118 2.08249 0.00000 0.00000 0.00005 0.00005 2.08254 R119 2.93526 -0.00004 0.00000 -0.00013 -0.00021 2.93506 R120 2.08187 0.00000 0.00000 0.00001 0.00001 2.08189 R121 2.08212 -0.00000 0.00000 -0.00001 -0.00001 2.08211 A1 1.86411 0.00012 0.00000 -0.00441 -0.00448 1.85963 A2 1.69769 0.00012 0.00000 -0.00650 -0.00653 1.69116 A3 1.78025 -0.00028 0.00000 -0.00769 -0.00758 1.77268 A4 2.03693 -0.00062 0.00000 0.00264 0.00255 2.03947 A5 2.03097 0.00031 0.00000 0.00540 0.00537 2.03635 A6 1.99177 0.00033 0.00000 0.00460 0.00455 1.99633 A7 2.46302 -0.00043 0.00000 -0.01134 -0.01131 2.45171 A8 2.28496 0.00025 0.00000 0.01684 0.01672 2.30168 A9 1.56749 0.00006 0.00000 -0.01139 -0.01129 1.55620 A10 1.66899 -0.00025 0.00000 0.00463 0.00460 1.67359 A11 1.63639 0.00001 0.00000 -0.01509 -0.01484 1.62155 A12 1.54388 0.00005 0.00000 0.01563 0.01547 1.55935 A13 1.92811 -0.00041 0.00000 -0.00998 -0.01005 1.91806 A14 2.42318 0.00006 0.00000 0.01397 0.01370 2.43688 A15 1.56419 0.00027 0.00000 0.01082 0.01103 1.57522 A16 1.47152 -0.00012 0.00000 0.00104 0.00092 1.47245 A17 1.91885 0.00037 0.00000 0.00064 0.00055 1.91940 A18 2.16331 -0.00004 0.00000 0.00482 0.00482 2.16813 A19 1.62411 -0.00013 0.00000 -0.01642 -0.01671 1.60740 A20 2.46979 0.00016 0.00000 0.00572 0.00570 2.47549 A21 1.84561 0.00007 0.00000 0.00657 0.00656 1.85218 A22 1.81126 -0.00000 0.00000 0.00059 0.00065 1.81192 A23 1.60275 -0.00008 0.00000 0.00494 0.00491 1.60766 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1.05165 0.00001 0.00000 0.00015 0.00015 1.05180 D313 -3.14108 0.00001 0.00000 0.00044 0.00044 -3.14064 D314 -1.04175 0.00001 0.00000 0.00007 0.00007 -1.04167 D315 -3.11565 0.00000 0.00000 -0.00006 -0.00006 -3.11570 D316 -1.02519 -0.00000 0.00000 0.00023 0.00023 -1.02496 D317 1.07414 -0.00000 0.00000 -0.00013 -0.00013 1.07401 D318 -1.05922 0.00001 0.00000 -0.00014 -0.00014 -1.05936 D319 1.03123 0.00000 0.00000 0.00015 0.00015 1.03138 D320 3.13056 0.00000 0.00000 -0.00021 -0.00021 3.13035 D321 1.06516 -0.00000 0.00000 -0.00003 -0.00003 1.06513 D322 3.12330 -0.00000 0.00000 -0.00007 -0.00007 3.12323 D323 -1.04584 -0.00001 0.00000 0.00006 0.00006 -1.04578 D324 -3.12648 -0.00000 0.00000 -0.00051 -0.00051 -3.12699 D325 -1.06833 -0.00000 0.00000 -0.00055 -0.00055 -1.06888 D326 1.04571 -0.00001 0.00000 -0.00041 -0.00041 1.04529 D327 -1.02751 -0.00000 0.00000 -0.00093 -0.00093 -1.02845 D328 1.03063 -0.00000 0.00000 -0.00097 -0.00097 1.02966 D329 -3.13851 -0.00001 0.00000 -0.00084 -0.00084 -3.13935 D330 -1.05080 0.00000 0.00000 0.00014 0.00014 -1.05066 D331 1.04248 -0.00001 0.00000 -0.00011 -0.00010 1.04238 D332 3.13155 -0.00000 0.00000 0.00014 0.00014 3.13169 D333 3.12186 0.00000 0.00000 0.00017 0.00017 3.12204 D334 -1.06804 -0.00001 0.00000 -0.00007 -0.00007 -1.06811 D335 1.02103 -0.00000 0.00000 0.00017 0.00017 1.02120 D336 1.06446 0.00000 0.00000 0.00016 0.00016 1.06462 D337 -3.12545 -0.00001 0.00000 -0.00009 -0.00009 -3.12553 D338 -1.03637 -0.00000 0.00000 0.00015 0.00015 -1.03622 D339 1.05103 -0.00001 0.00000 -0.00001 -0.00001 1.05101 D340 -1.03944 -0.00001 0.00000 0.00047 0.00047 -1.03897 D341 -3.13121 0.00000 0.00000 -0.00004 -0.00004 -3.13125 D342 -3.12149 -0.00001 0.00000 -0.00002 -0.00002 -3.12151 D343 1.07122 -0.00000 0.00000 0.00047 0.00047 1.07169 D344 -1.02055 0.00000 0.00000 -0.00004 -0.00004 -1.02059 D345 -1.06429 -0.00001 0.00000 -0.00005 -0.00005 -1.06434 D346 3.12842 -0.00001 0.00000 0.00044 0.00044 3.12886 D347 1.03665 0.00000 0.00000 -0.00007 -0.00007 1.03658 D348 -1.04837 0.00002 0.00000 0.00015 0.00015 -1.04822 D349 1.04385 0.00003 0.00000 0.00006 0.00006 1.04390 D350 3.14061 0.00002 0.00000 0.00025 0.00025 3.14086 D351 3.12218 0.00000 0.00000 -0.00006 -0.00006 3.12213 D352 -1.06879 0.00001 0.00000 -0.00014 -0.00014 -1.06893 D353 1.02797 -0.00000 0.00000 0.00005 0.00005 1.02802 D354 1.05819 0.00000 0.00000 0.00017 0.00017 1.05836 D355 -3.13278 0.00001 0.00000 0.00009 0.00009 -3.13269 D356 -1.03602 -0.00000 0.00000 0.00028 0.00028 -1.03574 D357 0.55232 0.00004 0.00000 0.03590 0.03588 0.58820 D358 -1.51245 0.00004 0.00000 0.04149 0.04151 -1.47095 D359 2.66371 0.00008 0.00000 0.03896 0.03890 2.70261 D360 2.67505 0.00003 0.00000 0.03531 0.03529 2.71034 D361 0.61027 0.00003 0.00000 0.04090 0.04092 0.65119 D362 -1.49675 0.00007 0.00000 0.03837 0.03831 -1.45843 D363 -1.46990 -0.00002 0.00000 0.03493 0.03495 -1.43495 D364 2.74851 -0.00002 0.00000 0.04051 0.04057 2.78908 D365 0.64149 0.00002 0.00000 0.03798 0.03797 0.67946 D366 -0.36447 0.00001 0.00000 0.01591 0.01588 -0.34859 D367 -2.49105 0.00001 0.00000 0.01691 0.01689 -2.47416 D368 1.67174 0.00000 0.00000 0.01750 0.01747 1.68921 D369 1.70926 0.00002 0.00000 0.01835 0.01835 1.72760 D370 -0.41732 0.00002 0.00000 0.01936 0.01936 -0.39796 D371 -2.53772 0.00001 0.00000 0.01995 0.01994 -2.51778 D372 -2.47817 0.00004 0.00000 0.01844 0.01844 -2.45973 D373 1.67844 0.00004 0.00000 0.01944 0.01945 1.69789 D374 -0.44196 0.00003 0.00000 0.02003 0.02003 -0.42192 D375 3.13034 0.00006 0.00000 0.01113 0.01115 3.14149 D376 -1.05907 0.00010 0.00000 0.01212 0.01214 -1.04694 D377 1.03283 0.00015 0.00000 0.01375 0.01377 1.04660 D378 1.04758 -0.00013 0.00000 0.00370 0.00367 1.05124 D379 3.14135 -0.00010 0.00000 0.00469 0.00466 -3.13718 D380 -1.04993 -0.00004 0.00000 0.00633 0.00629 -1.04364 D381 -1.06075 0.00005 0.00000 0.00968 0.00970 -1.05105 D382 1.03302 0.00008 0.00000 0.01067 0.01069 1.04371 D383 3.12493 0.00014 0.00000 0.01231 0.01232 3.13725 D384 -3.13140 -0.00011 0.00000 -0.00534 -0.00540 -3.13679 D385 -1.03783 -0.00012 0.00000 -0.00563 -0.00568 -1.04351 D386 1.05845 -0.00013 0.00000 -0.00542 -0.00547 1.05297 D387 -1.05496 -0.00014 0.00000 0.00109 0.00112 -1.05384 D388 1.03861 -0.00015 0.00000 0.00080 0.00083 1.03944 D389 3.13488 -0.00016 0.00000 0.00101 0.00105 3.13593 D390 1.04713 0.00029 0.00000 0.00395 0.00397 1.05110 D391 3.14070 0.00028 0.00000 0.00366 0.00368 -3.13881 D392 -1.04621 0.00027 0.00000 0.00387 0.00389 -1.04232 D393 -1.05450 0.00003 0.00000 -0.01134 -0.01134 -1.06585 D394 1.04094 0.00001 0.00000 -0.01115 -0.01115 1.02979 D395 3.13524 0.00004 0.00000 -0.01026 -0.01026 3.12498 D396 -3.13517 -0.00012 0.00000 -0.01392 -0.01389 3.13412 D397 -1.03973 -0.00014 0.00000 -0.01373 -0.01370 -1.05343 D398 1.05457 -0.00011 0.00000 -0.01284 -0.01281 1.04176 D399 1.04514 -0.00000 0.00000 -0.01581 -0.01584 1.02930 D400 3.14058 -0.00002 0.00000 -0.01562 -0.01564 3.12494 D401 -1.04830 0.00001 0.00000 -0.01473 -0.01476 -1.06306 D402 -1.67288 0.00001 0.00000 0.04974 0.04946 -1.62342 D403 2.53250 0.00000 0.00000 0.05060 0.05018 2.58268 D404 0.39329 -0.00001 0.00000 0.04803 0.04774 0.44103 D405 1.35671 0.00001 0.00000 -0.00315 -0.00299 1.35372 D406 -0.72110 0.00000 0.00000 -0.00230 -0.00227 -0.72337 D407 -2.86030 -0.00001 0.00000 -0.00487 -0.00471 -2.86501 D408 1.64950 -0.00002 0.00000 -0.04826 -0.04861 1.60090 D409 -0.40492 -0.00004 0.00000 -0.04933 -0.04964 -0.45456 D410 -2.54755 -0.00004 0.00000 -0.04825 -0.04869 -2.59624 D411 -1.39018 -0.00000 0.00000 0.00182 0.00197 -1.38821 D412 2.83858 -0.00002 0.00000 0.00075 0.00093 2.83952 D413 0.69595 -0.00002 0.00000 0.00183 0.00189 0.69784 D414 2.56747 -0.00000 0.00000 0.00142 0.00145 2.56893 D415 -1.62245 0.00000 0.00000 0.00159 0.00162 -1.62084 D416 0.44397 0.00001 0.00000 0.00169 0.00171 0.44568 D417 0.51016 -0.00001 0.00000 0.00146 0.00144 0.51160 D418 2.60342 -0.00001 0.00000 0.00163 0.00160 2.60502 D419 -1.61335 -0.00001 0.00000 0.00173 0.00170 -1.61165 D420 -1.66139 0.00001 0.00000 0.00370 0.00369 -1.65770 D421 0.43187 0.00001 0.00000 0.00387 0.00385 0.43572 D422 2.49828 0.00002 0.00000 0.00397 0.00395 2.50223 D423 -0.38290 -0.00002 0.00000 -0.00119 -0.00130 -0.38420 D424 -2.50071 -0.00001 0.00000 -0.00127 -0.00129 -2.50200 D425 1.69182 -0.00001 0.00000 -0.00153 -0.00157 1.69025 D426 1.68029 -0.00001 0.00000 -0.00080 -0.00087 1.67941 D427 -0.43752 -0.00000 0.00000 -0.00088 -0.00087 -0.43839 D428 -2.52818 -0.00001 0.00000 -0.00114 -0.00115 -2.52933 D429 -2.44771 -0.00003 0.00000 -0.00114 -0.00125 -2.44896 D430 1.71767 -0.00001 0.00000 -0.00123 -0.00125 1.71642 D431 -0.37299 -0.00002 0.00000 -0.00149 -0.00153 -0.37452 D432 -0.03580 0.00001 0.00000 -0.00030 -0.00025 -0.03605 D433 2.06691 0.00001 0.00000 -0.00019 -0.00020 2.06672 D434 -2.11036 0.00001 0.00000 -0.00020 -0.00018 -2.11055 D435 -2.14602 0.00001 0.00000 0.00010 0.00012 -2.14589 D436 -0.04330 0.00001 0.00000 0.00021 0.00018 -0.04312 D437 2.06261 0.00000 0.00000 0.00020 0.00019 2.06280 D438 2.02688 0.00000 0.00000 -0.00019 -0.00015 2.02673 D439 -2.15359 0.00000 0.00000 -0.00008 -0.00010 -2.15369 D440 -0.04767 -0.00000 0.00000 -0.00009 -0.00009 -0.04776 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.295294 0.001800 NO RMS Displacement 0.042327 0.001200 NO Predicted change in Energy=-1.589767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.455227 1.146726 0.652905 2 1 0 0.884184 0.020832 0.038327 3 8 0 -0.785369 0.962362 0.929916 4 3 0 -2.107787 -0.300624 0.228735 5 8 0 -0.645789 -1.373869 -0.515507 6 6 0 0.548923 -1.343547 -0.091175 7 8 0 -3.512076 -1.584531 -0.742831 8 8 0 -2.668943 -1.054799 2.056454 9 6 0 -4.817738 -1.788520 -0.204603 10 1 0 -5.563220 -1.249638 -0.820886 11 1 0 -4.819165 -1.359854 0.807461 12 6 0 -3.205958 -2.677270 -1.601679 13 1 0 -3.689484 -2.528918 -2.590525 14 1 0 -2.114507 -2.692474 -1.722178 15 6 0 -2.300240 -0.309048 3.222383 16 1 0 -2.069850 0.714357 2.897751 17 1 0 -3.144457 -0.303175 3.941777 18 6 0 -2.241921 -2.423598 2.190596 19 1 0 -1.621445 -2.660095 1.312052 20 1 0 -3.128057 -3.082468 2.185915 21 6 0 1.405413 1.104361 1.784311 22 6 0 2.163641 0.986373 2.727172 23 6 0 0.429903 3.611148 0.185612 24 1 0 1.053905 3.791588 1.080274 25 1 0 -0.622636 3.600864 0.514545 26 6 0 0.778343 2.227955 -0.416356 27 6 0 0.659817 4.723388 -0.851835 28 1 0 0.403135 5.700129 -0.403108 29 6 0 2.137983 4.723630 -1.280808 30 1 0 2.784944 4.925024 -0.406800 31 1 0 2.321461 5.529448 -2.015905 32 6 0 2.255567 2.249966 -0.850164 33 1 0 2.534950 1.272892 -1.278762 34 1 0 2.903441 2.413333 0.029268 35 6 0 2.492794 3.357008 -1.893506 36 1 0 3.555450 3.350639 -2.195840 37 6 0 1.603792 3.100689 -3.124143 38 1 0 1.783351 3.877859 -3.890477 39 1 0 1.862609 2.126734 -3.580231 40 6 0 -0.111322 1.999909 -1.654868 41 1 0 -1.164748 1.981975 -1.337428 42 1 0 0.108016 1.009834 -2.088507 43 6 0 -0.230409 4.468801 -2.081687 44 1 0 -1.296169 4.481193 -1.785536 45 1 0 -0.088347 5.274056 -2.826654 46 6 0 0.124577 3.103890 -2.697995 47 1 0 -0.516353 2.917617 -3.578864 48 6 0 3.064147 -1.588703 -0.298302 49 1 0 3.208484 -0.495387 -0.272660 50 1 0 3.086430 -1.936405 0.751316 51 6 0 4.197708 -2.252146 -1.098725 52 1 0 5.169558 -1.988961 -0.644225 53 6 0 1.696158 -1.924757 -0.924112 54 6 0 1.667334 -1.450836 -2.387917 55 1 0 1.780611 -0.354197 -2.425079 56 1 0 0.684552 -1.688032 -2.829778 57 6 0 4.154696 -1.750691 -2.554468 58 1 0 4.980612 -2.201574 -3.135487 59 1 0 4.298383 -0.654278 -2.580254 60 6 0 2.799528 -2.117448 -3.188207 61 1 0 2.769896 -1.758311 -4.232533 62 6 0 2.616993 -3.645451 -3.161795 63 1 0 1.652561 -3.918463 -3.628831 64 1 0 3.415315 -4.134736 -3.750269 65 6 0 4.013147 -3.780027 -1.076464 66 1 0 4.059078 -4.150648 -0.035542 67 1 0 4.832145 -4.271064 -1.634250 68 6 0 1.524280 -3.467580 -0.909606 69 1 0 1.525731 -3.829217 0.136052 70 1 0 0.542221 -3.725420 -1.343817 71 6 0 2.655602 -4.141687 -1.705237 72 1 0 2.514650 -5.237289 -1.681456 73 1 0 0.712615 -1.530648 1.004934 74 6 0 -1.088760 -1.043159 3.785250 75 6 0 -1.457490 -2.508292 3.510947 76 6 0 -5.068970 -3.317686 -0.232900 77 6 0 -3.789845 -3.892765 -0.881711 78 1 0 -5.960354 -3.553343 -0.837282 79 1 0 -5.236804 -3.725916 0.776516 80 1 0 -3.993670 -4.735551 -1.561874 81 1 0 -3.082597 -4.238202 -0.109713 82 1 0 -0.913546 -0.831389 4.852963 83 1 0 -0.192073 -0.747742 3.216113 84 1 0 -2.099512 -2.898841 4.319586 85 1 0 -0.578029 -3.167634 3.429086 86 6 0 3.089171 0.798459 3.857161 87 6 0 3.743921 -0.596475 3.737633 88 1 0 4.444543 -0.761613 4.576160 89 1 0 2.978738 -1.391602 3.759713 90 1 0 4.304429 -0.687113 2.791099 91 6 0 4.178562 1.891850 3.817412 92 1 0 4.882733 1.758350 4.658498 93 1 0 4.749343 1.842208 2.873762 94 1 0 3.729404 2.897199 3.895796 95 6 0 2.307441 0.896709 5.184897 96 1 0 1.838570 1.889690 5.291845 97 1 0 1.510394 0.133854 5.228452 98 1 0 2.989594 0.740124 6.040039 99 8 0 -3.388807 1.192391 -0.334521 100 6 0 -4.059394 1.388678 -1.572574 101 1 0 -3.446381 2.047633 -2.220942 102 6 0 -3.598817 2.379148 0.421190 103 1 0 -2.898994 3.163894 0.074488 104 1 0 -3.375180 2.154851 1.473072 105 6 0 -5.387719 2.066859 -1.197907 106 1 0 -5.723271 2.766558 -1.979848 107 1 0 -6.178471 1.311850 -1.059546 108 6 0 -5.063214 2.774208 0.146219 109 1 0 -5.179436 3.868217 0.088362 110 1 0 -5.723789 2.409622 0.949150 111 1 0 -4.161501 0.406783 -2.053250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0720083 0.0612433 0.0542325 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6633.6831559829 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6633.4211528550 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71014 LenP2D= 175320. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.02D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999869 -0.012035 0.004546 -0.009838 Ang= -1.86 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105281328. Iteration 1 A*A^-1 deviation from unit magnitude is 1.43D-14 for 5922. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 5902 15. Iteration 1 A^-1*A deviation from unit magnitude is 1.43D-14 for 5922. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 5921 4015. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79196515 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71014 LenP2D= 175320. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000094551 0.000095274 0.000337066 2 1 -0.000357851 0.000496485 -0.000100941 3 8 0.000215498 -0.000354951 -0.000006968 4 3 0.000458889 -0.000068701 -0.000031894 5 8 -0.000070919 -0.000005031 -0.000187198 6 6 0.000061898 -0.000777853 0.000005791 7 8 0.000036269 0.000016301 -0.000047937 8 8 0.000065141 -0.000097691 -0.000044685 9 6 -0.000008471 0.000021297 -0.000023499 10 1 0.000004164 0.000018484 0.000007181 11 1 0.000020540 0.000016876 -0.000036426 12 6 -0.000009388 -0.000014387 0.000026183 13 1 -0.000012872 0.000010766 -0.000004131 14 1 -0.000011198 -0.000079971 0.000010793 15 6 0.000007388 -0.000092201 -0.000022825 16 1 -0.000045185 0.000044222 0.000025441 17 1 0.000021949 0.000024049 0.000000900 18 6 -0.000116786 -0.000014225 -0.000028548 19 1 -0.000022870 0.000043493 -0.000080194 20 1 -0.000036271 -0.000051856 -0.000026364 21 6 -0.000128383 0.000143782 -0.000117407 22 6 -0.000141922 0.000414376 -0.000002384 23 6 -0.000030543 0.000014583 -0.000010245 24 1 0.000008779 -0.000012885 -0.000013634 25 1 -0.000029797 0.000039639 0.000013344 26 6 0.000013419 0.000106131 0.000072034 27 6 0.000002660 -0.000008202 -0.000004186 28 1 -0.000000513 0.000000704 -0.000000319 29 6 0.000001594 -0.000001618 -0.000001048 30 1 0.000001408 0.000001456 -0.000000304 31 1 -0.000002196 -0.000001303 -0.000000608 32 6 0.000011962 -0.000012526 -0.000018423 33 1 -0.000012116 -0.000036668 -0.000013581 34 1 -0.000007160 0.000022290 -0.000014313 35 6 -0.000012710 -0.000000833 -0.000000015 36 1 -0.000001677 0.000004385 -0.000000850 37 6 -0.000002841 -0.000001876 -0.000007410 38 1 -0.000002813 0.000001479 -0.000001622 39 1 0.000005918 -0.000005929 0.000008600 40 6 0.000037979 0.000004574 -0.000024636 41 1 0.000003659 0.000003141 0.000021539 42 1 0.000004907 0.000041237 -0.000043151 43 6 -0.000007054 -0.000002484 -0.000007921 44 1 0.000000702 -0.000003240 -0.000004488 45 1 0.000002465 -0.000002238 -0.000004456 46 6 -0.000007628 -0.000001392 0.000004582 47 1 -0.000000481 -0.000000088 -0.000002450 48 6 0.000000530 0.000013860 -0.000021867 49 1 0.000009674 0.000018388 -0.000009967 50 1 0.000051528 -0.000044441 0.000003715 51 6 -0.000014281 -0.000006528 0.000005279 52 1 0.000003118 0.000000573 0.000012157 53 6 -0.000019219 0.000059165 -0.000012158 54 6 -0.000005452 -0.000024344 0.000020788 55 1 0.000005060 0.000036572 0.000003404 56 1 0.000049672 0.000114258 0.000054029 57 6 0.000004234 0.000003033 0.000004204 58 1 0.000000372 -0.000001801 0.000004370 59 1 -0.000009426 -0.000000193 -0.000001389 60 6 0.000002239 -0.000003055 -0.000001979 61 1 -0.000001985 -0.000001816 0.000001447 62 6 0.000006369 -0.000014896 0.000004582 63 1 -0.000002134 0.000001500 0.000002689 64 1 -0.000001243 0.000001181 0.000003871 65 6 0.000004268 -0.000001525 0.000004002 66 1 -0.000002589 -0.000000249 0.000002405 67 1 -0.000000271 -0.000000486 0.000003143 68 6 -0.000021645 -0.000017226 0.000013723 69 1 0.000006282 -0.000000864 0.000004978 70 1 -0.000000004 0.000014071 0.000010188 71 6 -0.000005686 0.000003386 -0.000002202 72 1 0.000000685 -0.000000004 0.000002188 73 1 -0.000054503 0.000056292 0.000053518 74 6 0.000053883 0.000066325 -0.000106129 75 6 -0.000006132 0.000039914 0.000022718 76 6 -0.000022386 0.000026783 0.000043302 77 6 0.000037602 -0.000030088 -0.000027342 78 1 -0.000008018 0.000012134 -0.000030997 79 1 0.000013658 0.000029406 0.000006148 80 1 0.000005441 0.000000480 -0.000006149 81 1 0.000002614 0.000019191 0.000023006 82 1 -0.000062931 0.000016938 -0.000019296 83 1 0.000096273 -0.000015455 0.000027882 84 1 0.000020745 0.000031193 0.000012418 85 1 -0.000007655 -0.000026131 0.000041024 86 6 -0.000056018 -0.000704390 -0.000229684 87 6 -0.000024372 -0.000298475 0.000008735 88 1 -0.000015968 -0.000020107 -0.000032039 89 1 -0.000097743 0.000028554 0.000006924 90 1 -0.000050582 -0.000009418 -0.000005218 91 6 0.000329944 0.000171815 0.000377472 92 1 0.000014751 -0.000015435 0.000015725 93 1 0.000089688 -0.000045957 -0.000002507 94 1 -0.000005227 0.000066811 -0.000002524 95 6 -0.000291857 0.000953773 -0.000037115 96 1 -0.000170525 -0.000303296 0.000016452 97 1 0.000259764 -0.000140708 -0.000055842 98 1 -0.000058664 0.000008084 -0.000026378 99 8 -0.000135601 -0.000009099 0.000247825 100 6 0.000055306 -0.000014575 0.000122283 101 1 -0.000010587 0.000009570 -0.000013040 102 6 0.000032871 -0.000087469 -0.000082433 103 1 -0.000000904 0.000038889 -0.000003059 104 1 0.000009705 0.000000436 -0.000019068 105 6 -0.000004002 0.000034032 -0.000009399 106 1 0.000018424 0.000001416 0.000002313 107 1 -0.000004721 -0.000008406 0.000001416 108 6 0.000011201 0.000016672 -0.000012373 109 1 0.000007198 0.000001200 -0.000011113 110 1 0.000001990 0.000007238 0.000000488 111 1 -0.000034851 0.000006433 -0.000007938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953773 RMS 0.000113343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614742 RMS 0.000066667 Search for a saddle point. Step number 10 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02008 -0.00011 0.00015 0.00025 0.00037 Eigenvalues --- 0.00070 0.00073 0.00159 0.00225 0.00266 Eigenvalues --- 0.00323 0.00354 0.00373 0.00385 0.00404 Eigenvalues --- 0.00425 0.00501 0.00527 0.00574 0.00621 Eigenvalues --- 0.00633 0.00764 0.00838 0.00876 0.00895 Eigenvalues --- 0.00907 0.00924 0.00941 0.00983 0.01014 Eigenvalues --- 0.01038 0.01069 0.01079 0.01081 0.01085 Eigenvalues --- 0.01123 0.01287 0.01394 0.01504 0.01639 Eigenvalues --- 0.01953 0.02030 0.02074 0.02098 0.02128 Eigenvalues --- 0.02146 0.02159 0.02177 0.02270 0.02424 Eigenvalues --- 0.02550 0.02802 0.02898 0.03157 0.03158 Eigenvalues --- 0.03229 0.03310 0.03348 0.03421 0.03438 Eigenvalues --- 0.03546 0.03604 0.03618 0.03674 0.03815 Eigenvalues --- 0.03836 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03892 0.03926 0.03962 0.03968 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04356 0.04399 Eigenvalues --- 0.04435 0.04475 0.04502 0.04510 0.04515 Eigenvalues --- 0.04519 0.04548 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04718 0.04922 Eigenvalues --- 0.05054 0.05071 0.05112 0.05137 0.05162 Eigenvalues --- 0.05177 0.05224 0.05271 0.05329 0.05406 Eigenvalues --- 0.05444 0.05609 0.05627 0.05795 0.05822 Eigenvalues --- 0.05896 0.05984 0.05997 0.06004 0.06008 Eigenvalues --- 0.06060 0.06066 0.06086 0.06116 0.06208 Eigenvalues --- 0.06256 0.06267 0.06295 0.06396 0.06679 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07080 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07715 0.07723 0.07741 0.07752 Eigenvalues --- 0.07786 0.07874 0.07905 0.07965 0.07973 Eigenvalues --- 0.07990 0.08067 0.08096 0.08140 0.08149 Eigenvalues --- 0.08163 0.08234 0.08254 0.08289 0.08318 Eigenvalues --- 0.08390 0.08496 0.08677 0.08800 0.08924 Eigenvalues --- 0.09016 0.09024 0.09216 0.09294 0.09382 Eigenvalues --- 0.09397 0.09835 0.09861 0.10017 0.10089 Eigenvalues --- 0.10180 0.10280 0.10405 0.11226 0.11459 Eigenvalues --- 0.12126 0.12129 0.12355 0.12685 0.14119 Eigenvalues --- 0.14293 0.14862 0.14872 0.15501 0.16020 Eigenvalues --- 0.17059 0.17218 0.17365 0.17453 0.17595 Eigenvalues --- 0.17811 0.18288 0.18936 0.19615 0.20673 Eigenvalues --- 0.20795 0.20932 0.20991 0.21149 0.21152 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22671 0.22761 0.22941 0.23216 0.23278 Eigenvalues --- 0.24207 0.24358 0.24456 0.24477 0.24526 Eigenvalues --- 0.24571 0.24590 0.24651 0.24869 0.24934 Eigenvalues --- 0.26080 0.26800 0.26847 0.26902 0.26957 Eigenvalues --- 0.27123 0.27155 0.27535 0.27588 0.27786 Eigenvalues --- 0.27915 0.27992 0.28166 0.28224 0.28865 Eigenvalues --- 0.29248 0.29401 0.29832 0.30086 0.30302 Eigenvalues --- 0.30489 0.30744 0.30841 0.31210 0.31340 Eigenvalues --- 0.32022 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32517 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33264 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33440 Eigenvalues --- 0.33487 0.33498 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33813 0.33819 0.33859 Eigenvalues --- 0.33880 0.33915 0.33937 0.34011 0.34096 Eigenvalues --- 0.34313 0.34496 0.34725 0.34835 0.35108 Eigenvalues --- 0.35195 0.35340 0.35414 0.35680 0.51578 Eigenvalues --- 0.62410 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 D62 D66 R7 1 -0.56156 0.55540 -0.12243 0.12154 -0.12050 D73 D75 D23 D65 D63 1 0.11842 -0.11496 -0.11393 -0.11369 0.11280 RFO step: Lambda0=3.365318279D-06 Lambda=-1.58400569D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09500988 RMS(Int)= 0.00426491 Iteration 2 RMS(Cart)= 0.00806903 RMS(Int)= 0.00011308 Iteration 3 RMS(Cart)= 0.00004865 RMS(Int)= 0.00011057 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55592 -0.00014 0.00000 -0.00720 -0.00720 2.54872 R2 2.42725 -0.00045 0.00000 0.00009 -0.00010 2.42716 R3 2.79317 -0.00015 0.00000 -0.00056 -0.00055 2.79262 R4 2.93777 -0.00016 0.00000 -0.00138 -0.00138 2.93639 R5 2.66625 -0.00061 0.00000 -0.00468 -0.00457 2.66169 R6 3.70096 -0.00021 0.00000 -0.01412 -0.01428 3.68668 R7 3.70463 -0.00019 0.00000 -0.01349 -0.01335 3.69128 R8 4.03729 0.00003 0.00000 -0.01155 -0.01148 4.02581 R9 3.88394 0.00017 0.00000 0.00393 0.00393 3.88788 R10 3.86695 0.00008 0.00000 -0.00045 -0.00045 3.86651 R11 2.39654 -0.00018 0.00000 -0.00043 -0.00027 2.39626 R12 4.37173 -0.00006 0.00000 0.01567 0.01562 4.38735 R13 2.89550 0.00017 0.00000 0.00134 0.00134 2.89684 R14 2.12395 -0.00005 0.00000 0.00031 0.00031 2.12427 R15 2.69646 0.00004 0.00000 -0.00310 -0.00299 2.69347 R16 2.68940 -0.00000 0.00000 -0.00181 -0.00168 2.68771 R17 2.70665 0.00007 0.00000 0.00300 0.00297 2.70962 R18 2.72144 -0.00003 0.00000 0.00025 0.00008 2.72152 R19 2.09235 -0.00001 0.00000 0.00066 0.00066 2.09301 R20 2.07701 0.00003 0.00000 0.00017 0.00017 2.07717 R21 2.92893 0.00008 0.00000 0.00035 0.00024 2.92917 R22 2.09889 0.00000 0.00000 0.00005 0.00005 2.09894 R23 2.07527 -0.00005 0.00000 -0.00049 -0.00059 2.07469 R24 2.88869 -0.00004 0.00000 0.00185 0.00191 2.89060 R25 2.07511 -0.00005 0.00000 -0.00032 -0.00032 2.07479 R26 2.09603 -0.00002 0.00000 -0.00051 -0.00051 2.09552 R27 2.88047 0.00014 0.00000 0.00126 0.00141 2.88188 R28 2.08107 -0.00007 0.00000 0.00128 0.00128 2.08235 R29 2.08673 -0.00000 0.00000 -0.00155 -0.00155 2.08519 R30 2.90664 -0.00006 0.00000 -0.00514 -0.00521 2.90142 R31 2.29726 -0.00015 0.00000 -0.00024 -0.00024 2.29702 R32 2.78297 -0.00012 0.00000 -0.00024 -0.00025 2.78272 R33 2.08929 0.00002 0.00000 0.00007 0.00007 2.08936 R34 2.08397 0.00003 0.00000 0.00009 0.00009 2.08406 R35 2.92572 -0.00002 0.00000 0.00046 0.00046 2.92618 R36 2.90688 -0.00002 0.00000 -0.00042 -0.00042 2.90647 R37 2.90973 -0.00002 0.00000 -0.00080 -0.00080 2.90893 R38 2.91375 -0.00005 0.00000 -0.00048 -0.00048 2.91327 R39 2.08835 0.00000 0.00000 -0.00000 -0.00000 2.08835 R40 2.90858 -0.00001 0.00000 -0.00003 -0.00003 2.90855 R41 2.90911 -0.00000 0.00000 -0.00004 -0.00005 2.90906 R42 2.08984 0.00000 0.00000 0.00001 0.00001 2.08985 R43 2.09016 0.00000 0.00000 -0.00001 -0.00001 2.09014 R44 2.90855 0.00002 0.00000 0.00000 0.00000 2.90855 R45 2.08421 -0.00004 0.00000 -0.00022 -0.00022 2.08399 R46 2.08712 0.00000 0.00000 0.00021 0.00021 2.08734 R47 2.90943 0.00001 0.00000 0.00011 0.00011 2.90955 R48 2.08785 -0.00000 0.00000 -0.00005 -0.00005 2.08781 R49 2.90950 -0.00001 0.00000 0.00009 0.00009 2.90958 R50 2.09027 -0.00000 0.00000 -0.00004 -0.00004 2.09022 R51 2.09034 -0.00000 0.00000 0.00002 0.00002 2.09036 R52 2.90901 -0.00001 0.00000 0.00008 0.00008 2.90909 R53 2.07938 -0.00001 0.00000 0.00018 0.00018 2.07956 R54 2.08419 0.00002 0.00000 0.00010 0.00010 2.08429 R55 2.90461 0.00001 0.00000 0.00012 0.00012 2.90473 R56 2.09044 0.00000 0.00000 -0.00004 -0.00004 2.09040 R57 2.09034 -0.00000 0.00000 -0.00003 -0.00003 2.09031 R58 2.90848 0.00002 0.00000 0.00026 0.00025 2.90873 R59 2.08848 -0.00000 0.00000 -0.00007 -0.00007 2.08841 R60 2.08456 -0.00002 0.00000 -0.00031 -0.00031 2.08425 R61 2.08991 -0.00002 0.00000 -0.00006 -0.00006 2.08985 R62 2.90661 0.00003 0.00000 0.00025 0.00025 2.90686 R63 2.91285 0.00006 0.00000 0.00062 0.00062 2.91347 R64 2.08755 -0.00000 0.00000 -0.00005 -0.00005 2.08750 R65 2.91073 0.00001 0.00000 -0.00010 -0.00010 2.91062 R66 2.90857 0.00000 0.00000 -0.00006 -0.00006 2.90851 R67 2.90807 0.00005 0.00000 0.00034 0.00034 2.90840 R68 2.93368 0.00001 0.00000 0.00012 0.00012 2.93379 R69 2.08456 -0.00003 0.00000 -0.00022 -0.00022 2.08434 R70 2.08502 0.00000 0.00000 0.00008 0.00008 2.08510 R71 2.90717 -0.00004 0.00000 -0.00024 -0.00024 2.90693 R72 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 R73 2.09020 0.00000 0.00000 0.00005 0.00005 2.09025 R74 2.91080 -0.00002 0.00000 -0.00034 -0.00034 2.91046 R75 2.08768 0.00000 0.00000 0.00002 0.00002 2.08770 R76 2.90846 -0.00003 0.00000 -0.00021 -0.00021 2.90826 R77 2.08965 0.00000 0.00000 0.00001 0.00001 2.08967 R78 2.08985 0.00000 0.00000 0.00000 0.00000 2.08986 R79 2.90877 0.00000 0.00000 -0.00001 -0.00001 2.90876 R80 2.08983 -0.00000 0.00000 -0.00004 -0.00004 2.08978 R81 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R82 2.90863 0.00001 0.00000 -0.00004 -0.00004 2.90860 R83 2.09085 -0.00001 0.00000 -0.00009 -0.00009 2.09076 R84 2.08681 0.00001 0.00000 0.00007 0.00007 2.08688 R85 2.90756 0.00002 0.00000 0.00045 0.00045 2.90801 R86 2.08794 -0.00000 0.00000 -0.00002 -0.00002 2.08791 R87 2.90171 0.00001 0.00000 -0.00170 -0.00160 2.90011 R88 2.08347 0.00001 0.00000 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-1.04822 -0.00001 0.00000 -0.00010 -0.00010 -1.04832 D349 1.04390 -0.00002 0.00000 -0.00020 -0.00020 1.04370 D350 3.14086 -0.00001 0.00000 -0.00016 -0.00016 3.14070 D351 3.12213 -0.00000 0.00000 -0.00020 -0.00020 3.12192 D352 -1.06893 -0.00001 0.00000 -0.00030 -0.00030 -1.06924 D353 1.02802 0.00000 0.00000 -0.00026 -0.00026 1.02776 D354 1.05836 0.00000 0.00000 0.00002 0.00002 1.05839 D355 -3.13269 -0.00000 0.00000 -0.00008 -0.00008 -3.13277 D356 -1.03574 0.00001 0.00000 -0.00004 -0.00004 -1.03578 D357 0.58820 -0.00002 0.00000 0.03449 0.03444 0.62264 D358 -1.47095 -0.00000 0.00000 0.03963 0.03964 -1.43130 D359 2.70261 -0.00002 0.00000 0.03614 0.03606 2.73867 D360 2.71034 -0.00004 0.00000 0.03165 0.03160 2.74195 D361 0.65119 -0.00002 0.00000 0.03678 0.03681 0.68800 D362 -1.45843 -0.00003 0.00000 0.03329 0.03323 -1.42520 D363 -1.43495 -0.00003 0.00000 0.03113 0.03113 -1.40382 D364 2.78908 -0.00001 0.00000 0.03626 0.03634 2.82542 D365 0.67946 -0.00002 0.00000 0.03277 0.03276 0.71221 D366 -0.34859 0.00001 0.00000 0.04768 0.04773 -0.30087 D367 -2.47416 0.00001 0.00000 0.04928 0.04934 -2.42482 D368 1.68921 0.00001 0.00000 0.05145 0.05143 1.74064 D369 1.72760 0.00001 0.00000 0.05302 0.05299 1.78060 D370 -0.39796 0.00001 0.00000 0.05462 0.05461 -0.34336 D371 -2.51778 0.00001 0.00000 0.05679 0.05670 -2.46108 D372 -2.45973 -0.00001 0.00000 0.05235 0.05241 -2.40732 D373 1.69789 -0.00001 0.00000 0.05395 0.05402 1.75191 D374 -0.42192 -0.00001 0.00000 0.05611 0.05611 -0.36581 D375 3.14149 0.00004 0.00000 0.00564 0.00560 -3.13610 D376 -1.04694 0.00003 0.00000 0.00515 0.00511 -1.04183 D377 1.04660 0.00001 0.00000 0.00431 0.00426 1.05087 D378 1.05124 0.00015 0.00000 0.01035 0.01051 1.06175 D379 -3.13718 0.00014 0.00000 0.00986 0.01002 -3.12716 D380 -1.04364 0.00012 0.00000 0.00901 0.00917 -1.03447 D381 -1.05105 -0.00015 0.00000 0.00312 0.00300 -1.04806 D382 1.04371 -0.00016 0.00000 0.00263 0.00251 1.04622 D383 3.13725 -0.00018 0.00000 0.00178 0.00166 3.13891 D384 -3.13679 0.00005 0.00000 0.00691 0.00709 -3.12970 D385 -1.04351 0.00006 0.00000 0.00696 0.00713 -1.03638 D386 1.05297 0.00008 0.00000 0.00742 0.00760 1.06057 D387 -1.05384 -0.00001 0.00000 -0.00218 -0.00222 -1.05606 D388 1.03944 -0.00001 0.00000 -0.00214 -0.00218 1.03726 D389 3.13593 0.00001 0.00000 -0.00167 -0.00171 3.13422 D390 1.05110 -0.00008 0.00000 -0.00362 -0.00376 1.04734 D391 -3.13881 -0.00007 0.00000 -0.00358 -0.00372 3.14066 D392 -1.04232 -0.00006 0.00000 -0.00311 -0.00325 -1.04557 D393 -1.06585 -0.00006 0.00000 -0.00501 -0.00515 -1.07100 D394 1.02979 -0.00006 0.00000 -0.00362 -0.00376 1.02602 D395 3.12498 -0.00008 0.00000 -0.00457 -0.00472 3.12026 D396 3.13412 0.00004 0.00000 0.00312 0.00307 3.13719 D397 -1.05343 0.00004 0.00000 0.00451 0.00446 -1.04897 D398 1.04176 0.00002 0.00000 0.00356 0.00351 1.04527 D399 1.02930 0.00012 0.00000 0.00430 0.00450 1.03380 D400 3.12494 0.00012 0.00000 0.00569 0.00588 3.13082 D401 -1.06306 0.00010 0.00000 0.00474 0.00493 -1.05812 D402 -1.62342 0.00000 0.00000 0.05125 0.05139 -1.57204 D403 2.58268 0.00001 0.00000 0.04990 0.05007 2.63274 D404 0.44103 0.00003 0.00000 0.05112 0.05125 0.49228 D405 1.35372 -0.00002 0.00000 0.00822 0.00816 1.36188 D406 -0.72337 -0.00001 0.00000 0.00687 0.00684 -0.71652 D407 -2.86501 0.00002 0.00000 0.00809 0.00803 -2.85698 D408 1.60090 0.00001 0.00000 -0.03444 -0.03435 1.56654 D409 -0.45456 0.00001 0.00000 -0.03479 -0.03470 -0.48926 D410 -2.59624 0.00002 0.00000 -0.03331 -0.03318 -2.62942 D411 -1.38821 -0.00000 0.00000 0.00415 0.00409 -1.38412 D412 2.83952 0.00000 0.00000 0.00380 0.00375 2.84326 D413 0.69784 0.00001 0.00000 0.00527 0.00526 0.70310 D414 2.56893 -0.00000 0.00000 -0.01728 -0.01727 2.55166 D415 -1.62084 -0.00001 0.00000 -0.01770 -0.01767 -1.63850 D416 0.44568 -0.00001 0.00000 -0.01609 -0.01603 0.42965 D417 0.51160 0.00001 0.00000 -0.01910 -0.01910 0.49250 D418 2.60502 0.00000 0.00000 -0.01951 -0.01950 2.58552 D419 -1.61165 0.00000 0.00000 -0.01791 -0.01787 -1.62951 D420 -1.65770 -0.00000 0.00000 -0.01712 -0.01712 -1.67482 D421 0.43572 -0.00001 0.00000 -0.01754 -0.01752 0.41820 D422 2.50223 -0.00001 0.00000 -0.01593 -0.01588 2.48635 D423 -0.38420 0.00001 0.00000 -0.01436 -0.01439 -0.39858 D424 -2.50200 -0.00000 0.00000 -0.01644 -0.01645 -2.51845 D425 1.69025 0.00000 0.00000 -0.01648 -0.01650 1.67375 D426 1.67941 -0.00000 0.00000 -0.01370 -0.01370 1.66571 D427 -0.43839 -0.00002 0.00000 -0.01578 -0.01577 -0.45416 D428 -2.52933 -0.00001 0.00000 -0.01582 -0.01582 -2.54514 D429 -2.44896 0.00002 0.00000 -0.01237 -0.01238 -2.46134 D430 1.71642 0.00000 0.00000 -0.01445 -0.01444 1.70198 D431 -0.37452 0.00001 0.00000 -0.01449 -0.01449 -0.38901 D432 -0.03605 -0.00000 0.00000 0.01813 0.01812 -0.01793 D433 2.06672 -0.00000 0.00000 0.02047 0.02046 2.08717 D434 -2.11055 -0.00000 0.00000 0.02071 0.02070 -2.08984 D435 -2.14589 0.00000 0.00000 0.01974 0.01976 -2.12614 D436 -0.04312 0.00000 0.00000 0.02208 0.02209 -0.02103 D437 2.06280 0.00000 0.00000 0.02232 0.02234 2.08514 D438 2.02673 0.00001 0.00000 0.02045 0.02044 2.04717 D439 -2.15369 0.00000 0.00000 0.02279 0.02278 -2.13091 D440 -0.04776 0.00001 0.00000 0.02303 0.02303 -0.02474 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.756573 0.001800 NO RMS Displacement 0.097045 0.001200 NO Predicted change in Energy=-1.216157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.484485 1.124064 0.661169 2 1 0 0.877749 -0.006560 0.039810 3 8 0 -0.772176 0.995257 0.893305 4 3 0 -2.116633 -0.236936 0.200357 5 8 0 -0.688619 -1.336461 -0.552883 6 6 0 0.503204 -1.354885 -0.120258 7 8 0 -3.552261 -1.485821 -0.757622 8 8 0 -2.716234 -0.955843 2.032418 9 6 0 -4.877142 -1.640650 -0.255364 10 1 0 -5.586872 -1.088543 -0.902032 11 1 0 -4.895684 -1.197303 0.750282 12 6 0 -3.287812 -2.569040 -1.640557 13 1 0 -3.756137 -2.373997 -2.628639 14 1 0 -2.197479 -2.628809 -1.754298 15 6 0 -2.295602 -0.236896 3.199534 16 1 0 -1.956058 0.753175 2.867994 17 1 0 -3.149329 -0.138739 3.900374 18 6 0 -2.382760 -2.351079 2.159650 19 1 0 -1.720930 -2.612754 1.318362 20 1 0 -3.304212 -2.953182 2.082448 21 6 0 1.388657 1.012167 1.824705 22 6 0 2.102621 0.840913 2.793433 23 6 0 0.579467 3.596024 0.262536 24 1 0 1.181814 3.725363 1.180628 25 1 0 -0.482618 3.620313 0.558569 26 6 0 0.888728 2.215920 -0.367883 27 6 0 0.887922 4.725301 -0.735032 28 1 0 0.658400 5.699493 -0.266491 29 6 0 2.377523 4.673838 -1.118945 30 1 0 3.004589 4.823225 -0.220343 31 1 0 2.617763 5.490859 -1.824723 32 6 0 2.377757 2.185685 -0.757045 33 1 0 2.627540 1.210520 -1.207412 34 1 0 3.004782 2.294225 0.145805 35 6 0 2.693571 3.310593 -1.759746 36 1 0 3.763824 3.267055 -2.030469 37 6 0 1.833113 3.126283 -3.023184 38 1 0 2.068328 3.916025 -3.761043 39 1 0 2.065443 2.155306 -3.499460 40 6 0 0.028253 2.060211 -1.637521 41 1 0 -1.034282 2.080020 -1.351805 42 1 0 0.217602 1.072910 -2.091285 43 6 0 0.026388 4.542473 -1.997612 44 1 0 -1.046485 4.592631 -1.732878 45 1 0 0.225125 5.360717 -2.714927 46 6 0 0.342708 3.180717 -2.641670 47 1 0 -0.277669 3.046047 -3.546288 48 6 0 3.011367 -1.683349 -0.314870 49 1 0 3.193306 -0.596706 -0.264144 50 1 0 3.015174 -2.054448 0.726902 51 6 0 4.127467 -2.367450 -1.122657 52 1 0 5.104508 -2.147339 -0.656596 53 6 0 1.636992 -1.958323 -0.957097 54 6 0 1.635066 -1.454488 -2.411349 55 1 0 1.783963 -0.361697 -2.425973 56 1 0 0.648865 -1.652721 -2.864751 57 6 0 4.112122 -1.833601 -2.567336 58 1 0 4.927050 -2.298952 -3.152445 59 1 0 4.292078 -0.742226 -2.568226 60 6 0 2.750454 -2.141255 -3.217929 61 1 0 2.740432 -1.759084 -4.254435 62 6 0 2.516113 -3.662274 -3.225473 63 1 0 1.546678 -3.892289 -3.705153 64 1 0 3.301930 -4.166122 -3.818478 65 6 0 3.891045 -3.888252 -1.134529 66 1 0 3.917172 -4.282330 -0.101592 67 1 0 4.696700 -4.394867 -1.697790 68 6 0 1.412674 -3.494400 -0.976990 69 1 0 1.394288 -3.878335 0.060475 70 1 0 0.425819 -3.709593 -1.423475 71 6 0 2.526448 -4.189805 -1.779481 72 1 0 2.347962 -5.280168 -1.779914 73 1 0 0.651878 -1.570810 0.972858 74 6 0 -1.178070 -1.085065 3.797391 75 6 0 -1.690839 -2.505005 3.521599 76 6 0 -5.174886 -3.161725 -0.273602 77 6 0 -3.931226 -3.777005 -0.957455 78 1 0 -6.093529 -3.372355 -0.845177 79 1 0 -5.320022 -3.562537 0.742177 80 1 0 -4.184560 -4.581074 -1.667107 81 1 0 -3.237694 -4.189938 -0.206377 82 1 0 -1.009606 -0.882507 4.868016 83 1 0 -0.239646 -0.889941 3.251349 84 1 0 -2.420059 -2.802420 4.295468 85 1 0 -0.891293 -3.263394 3.499410 86 6 0 2.986444 0.598593 3.946060 87 6 0 3.361440 -0.900528 3.967956 88 1 0 4.021770 -1.115817 4.827627 89 1 0 2.457407 -1.528271 4.055582 90 1 0 3.888196 -1.186875 3.041352 91 6 0 4.266989 1.448803 3.802163 92 1 0 4.943732 1.265592 4.656317 93 1 0 4.803993 1.194799 2.871653 94 1 0 4.023167 2.525081 3.776564 95 6 0 2.248975 0.965319 5.252191 96 1 0 1.974662 2.034693 5.260973 97 1 0 1.325485 0.370969 5.360130 98 1 0 2.897029 0.765993 6.124716 99 8 0 -3.348183 1.280924 -0.404438 100 6 0 -3.964238 1.498463 -1.666502 101 1 0 -3.291103 2.107470 -2.303730 102 6 0 -3.516650 2.485757 0.332879 103 1 0 -2.766003 3.228609 0.000776 104 1 0 -3.337252 2.261230 1.393451 105 6 0 -5.261160 2.262516 -1.347721 106 1 0 -5.515780 2.980777 -2.143250 107 1 0 -6.105491 1.561908 -1.244019 108 6 0 -4.949233 2.951624 0.008972 109 1 0 -5.012200 4.050032 -0.047904 110 1 0 -5.652948 2.615826 0.787519 111 1 0 -4.111843 0.517080 -2.136842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0714620 0.0611135 0.0543457 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6627.6350955026 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6627.3736824502 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70972 LenP2D= 175141. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 1.99D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.007740 0.009089 0.019791 Ang= -2.65 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 106314627. Iteration 1 A*A^-1 deviation from unit magnitude is 2.19D-14 for 5950. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 5938 1899. Iteration 1 A^-1*A deviation from unit magnitude is 2.19D-14 for 5950. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 5949 5149. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79194954 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70972 LenP2D= 175141. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000130251 0.000015980 -0.000300935 2 1 0.000177373 0.000036353 0.000226790 3 8 -0.000489277 0.000354227 0.000022590 4 3 -0.000230209 -0.000064858 0.000058336 5 8 0.000057885 0.000168089 -0.000026503 6 6 -0.000113090 -0.000017263 -0.000142480 7 8 -0.000252694 0.000326769 -0.000088556 8 8 -0.000306280 0.000000299 0.000428559 9 6 0.000014629 -0.000094964 0.000003312 10 1 -0.000036699 -0.000026319 -0.000042070 11 1 0.000046506 0.000002687 0.000061801 12 6 -0.000035422 -0.000042450 0.000132777 13 1 0.000005262 -0.000008276 -0.000003596 14 1 0.000200052 -0.000016264 0.000095495 15 6 0.000285101 0.000181692 -0.000042452 16 1 -0.000172689 -0.000119725 -0.000039437 17 1 0.000017201 -0.000021110 0.000011807 18 6 0.000079652 -0.000056269 -0.000159089 19 1 0.000059881 0.000102845 0.000065409 20 1 -0.000122504 -0.000122130 -0.000078766 21 6 0.000311538 -0.000154718 0.000103913 22 6 0.000341902 -0.000769958 0.000146107 23 6 0.000018827 -0.000013031 0.000005156 24 1 -0.000027255 0.000007812 0.000022097 25 1 0.000081656 -0.000058139 0.000002378 26 6 -0.000012454 -0.000118169 -0.000074106 27 6 0.000004444 -0.000005264 0.000004360 28 1 0.000008677 -0.000000321 0.000003110 29 6 -0.000009483 0.000010806 0.000015381 30 1 0.000000593 0.000001758 -0.000000029 31 1 0.000010184 0.000004160 0.000002198 32 6 -0.000011992 0.000013262 -0.000028301 33 1 0.000005655 0.000053027 0.000029666 34 1 -0.000001927 -0.000035051 0.000033953 35 6 0.000013121 -0.000010951 -0.000013803 36 1 0.000004038 -0.000001527 -0.000000472 37 6 0.000007711 0.000010118 0.000024500 38 1 0.000008657 -0.000002426 -0.000000203 39 1 -0.000008952 0.000013290 -0.000009231 40 6 -0.000040853 -0.000000466 0.000069541 41 1 0.000012480 -0.000007716 0.000000440 42 1 -0.000005613 -0.000088014 0.000087656 43 6 0.000010420 0.000015684 0.000022482 44 1 0.000002320 0.000001377 0.000004762 45 1 0.000001967 0.000003038 0.000008091 46 6 0.000025145 0.000003864 -0.000015186 47 1 0.000000838 0.000006227 0.000000348 48 6 -0.000008759 -0.000129055 0.000237108 49 1 -0.000028607 -0.000027933 0.000006565 50 1 -0.000077725 0.000088802 -0.000111259 51 6 0.000035980 0.000042618 -0.000056335 52 1 -0.000008798 0.000000772 -0.000013781 53 6 -0.000017261 0.000009031 -0.000052057 54 6 0.000014218 0.000014224 -0.000027325 55 1 -0.000003438 -0.000038854 -0.000007232 56 1 -0.000023956 -0.000121709 -0.000053608 57 6 -0.000030841 -0.000007682 0.000004564 58 1 0.000002112 0.000006986 -0.000015603 59 1 0.000010833 0.000004192 0.000000042 60 6 0.000001330 0.000011436 -0.000003416 61 1 -0.000001526 0.000005169 -0.000007096 62 6 -0.000013837 -0.000002683 0.000010065 63 1 0.000003428 0.000002267 -0.000002338 64 1 -0.000000917 0.000004261 -0.000005584 65 6 -0.000013658 0.000008850 0.000000053 66 1 0.000003880 0.000006954 -0.000002205 67 1 -0.000000675 0.000002333 -0.000007976 68 6 0.000004999 0.000008124 -0.000009276 69 1 -0.000006756 0.000010329 -0.000007665 70 1 -0.000008704 -0.000028535 -0.000018254 71 6 -0.000000551 0.000005705 -0.000005482 72 1 -0.000000465 0.000001429 -0.000007660 73 1 0.000068601 -0.000039068 0.000052650 74 6 -0.000067149 0.000056451 -0.000323031 75 6 0.000130501 0.000041584 0.000048920 76 6 0.000029011 -0.000000331 -0.000072346 77 6 -0.000025594 -0.000004268 -0.000006789 78 1 0.000031381 -0.000051985 0.000058313 79 1 -0.000073884 0.000032894 -0.000010149 80 1 0.000038624 0.000038236 -0.000035241 81 1 -0.000002259 -0.000062028 -0.000040358 82 1 0.000042903 -0.000070297 -0.000018463 83 1 -0.000028613 -0.000085738 0.000034322 84 1 0.000033790 0.000119428 0.000012943 85 1 0.000104497 -0.000114326 0.000086586 86 6 -0.000107583 0.001302584 0.000230457 87 6 -0.000161410 0.000452259 -0.000267722 88 1 0.000024507 0.000025661 0.000076513 89 1 0.000086116 -0.000062141 -0.000079619 90 1 0.000083859 0.000006682 0.000104461 91 6 -0.000340129 -0.000362593 -0.000385111 92 1 -0.000020072 0.000008738 -0.000017466 93 1 -0.000105915 0.000040845 -0.000041218 94 1 0.000021749 -0.000087208 0.000020400 95 6 0.000351928 -0.000716800 0.000250487 96 1 -0.000124856 0.000081509 -0.000006202 97 1 -0.000127573 0.000109689 0.000003376 98 1 0.000055283 0.000019272 0.000032014 99 8 0.000239693 -0.000222832 -0.000166255 100 6 -0.000045925 0.000124536 -0.000019153 101 1 0.000014290 -0.000007799 -0.000012982 102 6 -0.000100098 0.000149423 -0.000028665 103 1 -0.000030164 -0.000025551 0.000017225 104 1 0.000046130 -0.000029804 0.000048206 105 6 -0.000001318 0.000026793 -0.000017211 106 1 -0.000007579 0.000003645 0.000003680 107 1 0.000018298 -0.000010859 -0.000003853 108 6 -0.000010653 0.000004252 -0.000043087 109 1 0.000009514 -0.000007741 0.000015377 110 1 -0.000003609 -0.000026040 0.000000907 111 1 0.000056831 -0.000012088 0.000026037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302584 RMS 0.000137153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001625274 RMS 0.000109617 Search for a saddle point. Step number 11 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02008 -0.00025 0.00015 0.00025 0.00055 Eigenvalues --- 0.00070 0.00089 0.00159 0.00225 0.00266 Eigenvalues --- 0.00323 0.00354 0.00376 0.00385 0.00405 Eigenvalues --- 0.00425 0.00502 0.00528 0.00574 0.00621 Eigenvalues --- 0.00635 0.00764 0.00839 0.00877 0.00895 Eigenvalues --- 0.00907 0.00924 0.00941 0.00983 0.01015 Eigenvalues --- 0.01038 0.01069 0.01079 0.01081 0.01085 Eigenvalues --- 0.01123 0.01288 0.01399 0.01504 0.01639 Eigenvalues --- 0.01953 0.02030 0.02074 0.02098 0.02128 Eigenvalues --- 0.02145 0.02159 0.02177 0.02269 0.02423 Eigenvalues --- 0.02550 0.02802 0.02895 0.03157 0.03158 Eigenvalues --- 0.03229 0.03310 0.03348 0.03420 0.03437 Eigenvalues --- 0.03526 0.03593 0.03620 0.03672 0.03815 Eigenvalues --- 0.03836 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03890 0.03926 0.03961 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04098 0.04132 0.04135 0.04150 Eigenvalues --- 0.04176 0.04201 0.04220 0.04357 0.04399 Eigenvalues --- 0.04435 0.04475 0.04502 0.04509 0.04515 Eigenvalues --- 0.04519 0.04548 0.04609 0.04614 0.04628 Eigenvalues --- 0.04629 0.04637 0.04652 0.04717 0.04922 Eigenvalues --- 0.05051 0.05070 0.05106 0.05136 0.05161 Eigenvalues --- 0.05177 0.05223 0.05268 0.05324 0.05404 Eigenvalues --- 0.05441 0.05598 0.05625 0.05791 0.05820 Eigenvalues --- 0.05896 0.05982 0.05995 0.05998 0.06008 Eigenvalues --- 0.06059 0.06066 0.06083 0.06107 0.06208 Eigenvalues --- 0.06255 0.06267 0.06294 0.06396 0.06678 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06989 0.07013 0.07018 0.07071 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07174 0.07203 Eigenvalues --- 0.07653 0.07706 0.07723 0.07740 0.07752 Eigenvalues --- 0.07779 0.07869 0.07894 0.07902 0.07971 Eigenvalues --- 0.07979 0.08054 0.08094 0.08135 0.08145 Eigenvalues --- 0.08162 0.08233 0.08250 0.08289 0.08314 Eigenvalues --- 0.08382 0.08492 0.08666 0.08757 0.08919 Eigenvalues --- 0.09014 0.09023 0.09161 0.09289 0.09381 Eigenvalues --- 0.09397 0.09820 0.09860 0.10009 0.10088 Eigenvalues --- 0.10175 0.10275 0.10389 0.11212 0.11449 Eigenvalues --- 0.12125 0.12127 0.12243 0.12685 0.14062 Eigenvalues --- 0.14293 0.14862 0.14871 0.15500 0.15996 Eigenvalues --- 0.17057 0.17216 0.17365 0.17451 0.17595 Eigenvalues --- 0.17756 0.18283 0.18923 0.19581 0.20669 Eigenvalues --- 0.20795 0.20925 0.20974 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22490 Eigenvalues --- 0.22670 0.22761 0.22941 0.23207 0.23279 Eigenvalues --- 0.24207 0.24355 0.24453 0.24477 0.24522 Eigenvalues --- 0.24570 0.24585 0.24651 0.24871 0.24928 Eigenvalues --- 0.26050 0.26800 0.26847 0.26902 0.26956 Eigenvalues --- 0.27123 0.27155 0.27532 0.27583 0.27783 Eigenvalues --- 0.27914 0.27987 0.28161 0.28213 0.28862 Eigenvalues --- 0.29249 0.29394 0.29825 0.30085 0.30302 Eigenvalues --- 0.30461 0.30741 0.30841 0.31198 0.31337 Eigenvalues --- 0.32017 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32517 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33026 Eigenvalues --- 0.33035 0.33056 0.33077 0.33095 0.33106 Eigenvalues --- 0.33114 0.33187 0.33204 0.33221 0.33265 Eigenvalues --- 0.33377 0.33383 0.33411 0.33427 0.33440 Eigenvalues --- 0.33487 0.33498 0.33509 0.33550 0.33719 Eigenvalues --- 0.33762 0.33783 0.33808 0.33818 0.33858 Eigenvalues --- 0.33879 0.33915 0.33935 0.34011 0.34096 Eigenvalues --- 0.34311 0.34496 0.34723 0.34828 0.35105 Eigenvalues --- 0.35194 0.35341 0.35412 0.35679 0.51562 Eigenvalues --- 0.62405 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 D62 D66 R7 1 -0.56108 0.55597 -0.12216 0.12167 -0.12117 D73 D75 D23 D65 D63 1 0.11834 -0.11491 -0.11403 -0.11351 0.11302 RFO step: Lambda0=4.317712630D-08 Lambda=-3.87896731D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09236206 RMS(Int)= 0.00701360 Iteration 2 RMS(Cart)= 0.02391265 RMS(Int)= 0.00036137 Iteration 3 RMS(Cart)= 0.00067426 RMS(Int)= 0.00014537 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00014537 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54872 -0.00002 0.00000 -0.00578 -0.00575 2.54296 R2 2.42716 0.00059 0.00000 0.00201 0.00201 2.42917 R3 2.79262 0.00005 0.00000 0.00275 0.00273 2.79535 R4 2.93639 0.00028 0.00000 0.00071 0.00071 2.93710 R5 2.66169 -0.00008 0.00000 0.00719 0.00722 2.66890 R6 3.68668 -0.00001 0.00000 0.00547 0.00547 3.69215 R7 3.69128 0.00004 0.00000 0.00090 0.00090 3.69219 R8 4.02581 0.00017 0.00000 0.01718 0.01717 4.04298 R9 3.88788 -0.00007 0.00000 -0.00084 -0.00084 3.88703 R10 3.86651 -0.00015 0.00000 -0.02294 -0.02294 3.84356 R11 2.39626 -0.00005 0.00000 -0.00155 -0.00157 2.39470 R12 4.38735 -0.00004 0.00000 -0.00093 -0.00091 4.38644 R13 2.89684 -0.00025 0.00000 -0.00171 -0.00171 2.89513 R14 2.12427 -0.00005 0.00000 -0.00079 -0.00079 2.12348 R15 2.69347 -0.00008 0.00000 -0.00156 -0.00157 2.69190 R16 2.68771 0.00004 0.00000 -0.00020 -0.00022 2.68749 R17 2.70962 0.00021 0.00000 -0.00226 -0.00227 2.70734 R18 2.72152 -0.00001 0.00000 0.00034 0.00023 2.72175 R19 2.09301 0.00001 0.00000 0.00041 0.00041 2.09342 R20 2.07717 -0.00006 0.00000 -0.00053 -0.00053 2.07665 R21 2.92917 -0.00003 0.00000 -0.00016 -0.00017 2.92900 R22 2.09894 -0.00000 0.00000 -0.00001 -0.00001 2.09893 R23 2.07469 0.00015 0.00000 0.00054 0.00053 2.07521 R24 2.89060 0.00004 0.00000 0.00095 0.00096 2.89155 R25 2.07479 0.00006 0.00000 0.00096 0.00096 2.07575 R26 2.09552 -0.00002 0.00000 0.00045 0.00045 2.09597 R27 2.88188 0.00004 0.00000 -0.00149 -0.00137 2.88051 R28 2.08235 0.00011 0.00000 -0.00082 -0.00082 2.08153 R29 2.08519 0.00002 0.00000 0.00097 0.00097 2.08615 R30 2.90142 0.00012 0.00000 0.00458 0.00452 2.90594 R31 2.29702 -0.00006 0.00000 0.00028 0.00029 2.29730 R32 2.78272 -0.00005 0.00000 0.00040 0.00042 2.78313 R33 2.08936 -0.00003 0.00000 -0.00010 -0.00010 2.08926 R34 2.08406 -0.00008 0.00000 -0.00006 -0.00006 2.08400 R35 2.92618 0.00004 0.00000 -0.00062 -0.00062 2.92557 R36 2.90647 0.00004 0.00000 0.00048 0.00048 2.90695 R37 2.90893 0.00000 0.00000 0.00062 0.00062 2.90955 R38 2.91327 0.00013 0.00000 0.00062 0.00063 2.91390 R39 2.08835 -0.00000 0.00000 -0.00002 -0.00002 2.08833 R40 2.90855 0.00001 0.00000 0.00001 0.00001 2.90856 R41 2.90906 0.00000 0.00000 0.00002 0.00002 2.90908 R42 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R43 2.09014 -0.00000 0.00000 0.00001 0.00001 2.09015 R44 2.90855 -0.00003 0.00000 -0.00009 -0.00009 2.90846 R45 2.08399 0.00006 0.00000 0.00036 0.00036 2.08435 R46 2.08734 -0.00002 0.00000 -0.00012 -0.00012 2.08722 R47 2.90955 -0.00001 0.00000 -0.00028 -0.00028 2.90926 R48 2.08781 0.00000 0.00000 0.00003 0.00003 2.08784 R49 2.90958 0.00001 0.00000 -0.00009 -0.00009 2.90950 R50 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 R51 2.09036 0.00000 0.00000 0.00001 0.00001 2.09037 R52 2.90909 0.00001 0.00000 0.00001 0.00002 2.90910 R53 2.07956 -0.00001 0.00000 0.00010 0.00010 2.07966 R54 2.08429 -0.00004 0.00000 -0.00004 -0.00004 2.08425 R55 2.90473 -0.00002 0.00000 0.00005 0.00005 2.90479 R56 2.09040 -0.00000 0.00000 0.00001 0.00001 2.09041 R57 2.09031 0.00000 0.00000 0.00002 0.00002 2.09033 R58 2.90873 -0.00004 0.00000 -0.00025 -0.00025 2.90849 R59 2.08841 0.00000 0.00000 0.00002 0.00002 2.08844 R60 2.08425 0.00002 0.00000 0.00028 0.00028 2.08453 R61 2.08985 0.00013 0.00000 0.00053 0.00053 2.09038 R62 2.90686 -0.00004 0.00000 -0.00013 -0.00013 2.90673 R63 2.91347 -0.00012 0.00000 -0.00092 -0.00093 2.91255 R64 2.08750 -0.00000 0.00000 -0.00004 -0.00004 2.08746 R65 2.91062 -0.00002 0.00000 0.00020 0.00020 2.91083 R66 2.90851 0.00001 0.00000 0.00006 0.00006 2.90856 R67 2.90840 -0.00005 0.00000 -0.00038 -0.00038 2.90802 R68 2.93379 -0.00002 0.00000 0.00006 0.00006 2.93386 R69 2.08434 0.00004 0.00000 0.00019 0.00019 2.08453 R70 2.08510 -0.00003 0.00000 -0.00005 -0.00005 2.08505 R71 2.90693 0.00003 0.00000 0.00020 0.00020 2.90713 R72 2.08985 -0.00000 0.00000 -0.00002 -0.00002 2.08982 R73 2.09025 -0.00000 0.00000 -0.00005 -0.00005 2.09020 R74 2.91046 0.00001 0.00000 0.00027 0.00027 2.91073 R75 2.08770 -0.00001 0.00000 -0.00006 -0.00006 2.08764 R76 2.90826 0.00002 0.00000 0.00009 0.00009 2.90835 R77 2.08967 -0.00000 0.00000 -0.00003 -0.00003 2.08964 R78 2.08986 -0.00000 0.00000 -0.00002 -0.00002 2.08984 R79 2.90876 0.00002 0.00000 0.00009 0.00009 2.90885 R80 2.08978 0.00000 0.00000 0.00003 0.00003 2.08981 R81 2.08984 -0.00000 0.00000 -0.00002 -0.00002 2.08981 R82 2.90860 -0.00000 0.00000 -0.00003 -0.00003 2.90857 R83 2.09076 0.00001 0.00000 0.00010 0.00010 2.09085 R84 2.08688 -0.00001 0.00000 -0.00012 -0.00012 2.08675 R85 2.90801 -0.00002 0.00000 -0.00054 -0.00054 2.90747 R86 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 R87 2.90011 0.00008 0.00000 0.00138 0.00143 2.90155 R88 2.08354 0.00004 0.00000 0.00007 0.00007 2.08361 R89 2.08459 0.00002 0.00000 -0.00150 -0.00150 2.08309 R90 2.08649 0.00001 0.00000 -0.00031 -0.00031 2.08618 R91 2.08292 0.00001 0.00000 0.00001 0.00001 2.08293 R92 2.92323 0.00004 0.00000 0.00089 0.00089 2.92412 R93 2.08296 -0.00001 0.00000 -0.00004 -0.00004 2.08292 R94 2.08172 0.00003 0.00000 0.00011 0.00011 2.08183 R95 2.08240 -0.00000 0.00000 -0.00002 -0.00002 2.08238 R96 2.08352 0.00000 0.00000 -0.00000 -0.00000 2.08352 R97 2.92051 0.00041 0.00000 0.00067 0.00067 2.92118 R98 2.91738 -0.00015 0.00000 -0.00011 -0.00011 2.91727 R99 2.91798 -0.00022 0.00000 -0.00047 -0.00047 2.91750 R100 2.08848 -0.00004 0.00000 -0.00026 -0.00026 2.08822 R101 2.08643 -0.00010 0.00000 -0.00064 -0.00064 2.08578 R102 2.08561 0.00013 0.00000 0.00060 0.00060 2.08621 R103 2.08823 0.00000 0.00000 -0.00005 -0.00005 2.08818 R104 2.08619 -0.00008 0.00000 -0.00008 -0.00008 2.08611 R105 2.08597 0.00008 0.00000 0.00019 0.00019 2.08615 R106 2.08632 -0.00004 0.00000 -0.00123 -0.00123 2.08509 R107 2.08533 0.00017 0.00000 0.00118 0.00118 2.08652 R108 2.08813 0.00001 0.00000 0.00015 0.00015 2.08828 R109 2.68557 -0.00006 0.00000 0.00055 0.00058 2.68616 R110 2.68822 -0.00006 0.00000 -0.00040 -0.00039 2.68783 R111 2.09586 0.00000 0.00000 -0.00013 -0.00013 2.09573 R112 2.90760 0.00001 0.00000 0.00064 0.00061 2.90821 R113 2.07536 -0.00000 0.00000 -0.00031 -0.00031 2.07505 R114 2.09205 0.00000 0.00000 0.00043 0.00043 2.09248 R115 2.07647 -0.00004 0.00000 -0.00047 -0.00047 2.07600 R116 2.91180 -0.00001 0.00000 -0.00092 -0.00091 2.91089 R117 2.08179 0.00000 0.00000 -0.00000 -0.00000 2.08178 R118 2.08256 -0.00002 0.00000 -0.00020 -0.00020 2.08236 R119 2.93534 0.00001 0.00000 0.00048 0.00045 2.93579 R120 2.08187 0.00001 0.00000 -0.00000 -0.00000 2.08187 R121 2.08223 -0.00001 0.00000 0.00001 0.00001 2.08223 A1 1.85926 0.00005 0.00000 0.00231 0.00210 1.86137 A2 1.69195 0.00003 0.00000 -0.00027 -0.00038 1.69157 A3 1.78041 -0.00024 0.00000 -0.00440 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-1.62951 0.00001 0.00000 -0.00467 -0.00464 -1.63415 D420 -1.67482 0.00000 0.00000 -0.00634 -0.00633 -1.68116 D421 0.41820 -0.00000 0.00000 -0.00642 -0.00640 0.41180 D422 2.48635 -0.00000 0.00000 -0.00576 -0.00572 2.48064 D423 -0.39858 0.00001 0.00000 -0.00815 -0.00816 -0.40674 D424 -2.51845 0.00002 0.00000 -0.00833 -0.00834 -2.52679 D425 1.67375 0.00001 0.00000 -0.00865 -0.00866 1.66508 D426 1.66571 0.00000 0.00000 -0.00957 -0.00956 1.65615 D427 -0.45416 0.00001 0.00000 -0.00974 -0.00973 -0.46389 D428 -2.54514 0.00001 0.00000 -0.01007 -0.01006 -2.55520 D429 -2.46134 -0.00001 0.00000 -0.00938 -0.00937 -2.47071 D430 1.70198 -0.00000 0.00000 -0.00955 -0.00955 1.69243 D431 -0.38901 -0.00001 0.00000 -0.00988 -0.00987 -0.39888 D432 -0.01793 -0.00000 0.00000 0.00824 0.00822 -0.00971 D433 2.08717 -0.00001 0.00000 0.00851 0.00850 2.09567 D434 -2.08984 -0.00001 0.00000 0.00912 0.00911 -2.08073 D435 -2.12614 -0.00000 0.00000 0.00898 0.00899 -2.11715 D436 -0.02103 -0.00001 0.00000 0.00926 0.00927 -0.01177 D437 2.08514 -0.00001 0.00000 0.00987 0.00988 2.09502 D438 2.04717 -0.00000 0.00000 0.00922 0.00921 2.05639 D439 -2.13091 -0.00001 0.00000 0.00949 0.00949 -2.12141 D440 -0.02474 -0.00000 0.00000 0.01011 0.01010 -0.01463 Item Value Threshold Converged? Maximum Force 0.001625 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 1.073181 0.001800 NO RMS Displacement 0.112178 0.001200 NO Predicted change in Energy=-3.182348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.478526 1.133226 0.677579 2 1 0 0.886290 0.025889 0.030753 3 8 0 -0.777045 0.983336 0.908852 4 3 0 -2.110850 -0.245573 0.182156 5 8 0 -0.667229 -1.310179 -0.592433 6 6 0 0.521071 -1.326031 -0.152508 7 8 0 -3.525067 -1.519813 -0.794345 8 8 0 -2.712224 -1.021518 1.989700 9 6 0 -4.849200 -1.706159 -0.303299 10 1 0 -5.566845 -1.170196 -0.955168 11 1 0 -4.885569 -1.265298 0.702649 12 6 0 -3.239114 -2.584110 -1.693255 13 1 0 -3.712958 -2.384721 -2.677829 14 1 0 -2.147691 -2.619984 -1.809242 15 6 0 -2.351137 -0.308636 3.178793 16 1 0 -2.098627 0.718198 2.881441 17 1 0 -3.209342 -0.301981 3.881380 18 6 0 -2.302879 -2.398312 2.096026 19 1 0 -1.662162 -2.618907 1.227627 20 1 0 -3.195541 -3.046127 2.049290 21 6 0 1.384878 1.004811 1.839548 22 6 0 2.079152 0.795358 2.815248 23 6 0 0.550079 3.616209 0.325803 24 1 0 1.147085 3.733042 1.248982 25 1 0 -0.513411 3.628136 0.617392 26 6 0 0.872722 2.250617 -0.328269 27 6 0 0.854830 4.766111 -0.649486 28 1 0 0.616025 5.729766 -0.164116 29 6 0 2.346411 4.733082 -1.027720 30 1 0 2.968497 4.870484 -0.123759 31 1 0 2.583434 5.564904 -1.717112 32 6 0 2.363917 2.239497 -0.711395 33 1 0 2.623710 1.274063 -1.177261 34 1 0 2.986058 2.337772 0.195919 35 6 0 2.675765 3.384448 -1.692182 36 1 0 3.747570 3.354021 -1.958585 37 6 0 1.822403 3.216704 -2.962665 38 1 0 2.055115 4.021272 -3.685156 39 1 0 2.063788 2.256043 -3.455091 40 6 0 0.019639 2.111807 -1.605237 41 1 0 -1.044587 2.117097 -1.325038 42 1 0 0.219878 1.135619 -2.077931 43 6 0 0.000606 4.600443 -1.919392 44 1 0 -1.073866 4.637893 -1.659055 45 1 0 0.196716 5.433240 -2.620517 46 6 0 0.330001 3.253276 -2.586838 47 1 0 -0.285279 3.130637 -3.496649 48 6 0 3.030899 -1.640754 -0.331859 49 1 0 3.208842 -0.554707 -0.256771 50 1 0 3.024058 -2.034126 0.701994 51 6 0 4.156194 -2.305692 -1.142756 52 1 0 5.128233 -2.093530 -0.662803 53 6 0 1.663772 -1.905790 -0.992298 54 6 0 1.674199 -1.369090 -2.434494 55 1 0 1.823462 -0.276215 -2.422328 56 1 0 0.691765 -1.555171 -2.900977 57 6 0 4.153035 -1.741499 -2.576050 58 1 0 4.973963 -2.193494 -3.163214 59 1 0 4.331522 -0.650165 -2.552353 60 6 0 2.797756 -2.037207 -3.245588 61 1 0 2.796666 -1.632957 -4.273698 62 6 0 2.566767 -3.558216 -3.287957 63 1 0 1.602069 -3.779934 -3.780879 64 1 0 3.358880 -4.047386 -3.884845 65 6 0 3.923352 -3.826409 -1.189347 66 1 0 3.940439 -4.242566 -0.164897 67 1 0 4.735687 -4.319063 -1.755368 68 6 0 1.443204 -3.441598 -1.046995 69 1 0 1.415844 -3.847465 -0.018056 70 1 0 0.460859 -3.648814 -1.506836 71 6 0 2.565743 -4.117105 -1.853707 72 1 0 2.389976 -5.207609 -1.879303 73 1 0 0.665992 -1.555569 0.937906 74 6 0 -1.165400 -1.077533 3.750028 75 6 0 -1.553159 -2.528821 3.432284 76 6 0 -5.109802 -3.233869 -0.327110 77 6 0 -3.856525 -3.814285 -1.024814 78 1 0 -6.028303 -3.464059 -0.891277 79 1 0 -5.235016 -3.643095 0.688026 80 1 0 -4.095630 -4.614214 -1.743998 81 1 0 -3.151962 -4.222342 -0.281379 82 1 0 -1.010594 -0.893790 4.826132 83 1 0 -0.251919 -0.784410 3.207121 84 1 0 -2.223106 -2.925453 4.214960 85 1 0 -0.683981 -3.202444 3.356856 86 6 0 2.896691 0.478607 3.998614 87 6 0 2.954592 -1.056954 4.166723 88 1 0 3.563399 -1.321048 5.050308 89 1 0 1.941430 -1.473030 4.303275 90 1 0 3.404588 -1.532354 3.277759 91 6 0 4.320714 1.043417 3.808033 92 1 0 4.944236 0.810286 4.690040 93 1 0 4.800434 0.603946 2.916193 94 1 0 4.294796 2.139624 3.680148 95 6 0 2.258513 1.117042 5.251084 96 1 0 2.209931 2.214842 5.151466 97 1 0 1.232630 0.738554 5.404146 98 1 0 2.857708 0.874840 6.147454 99 8 0 -3.344219 1.260579 -0.407051 100 6 0 -3.979330 1.465483 -1.662111 101 1 0 -3.330795 2.098197 -2.301628 102 6 0 -3.543189 2.455572 0.338234 103 1 0 -2.823603 3.225328 -0.002009 104 1 0 -3.339770 2.233893 1.394803 105 6 0 -5.295919 2.188091 -1.326211 106 1 0 -5.576349 2.906898 -2.112512 107 1 0 -6.119108 1.462652 -1.224386 108 6 0 -4.994822 2.872578 0.035530 109 1 0 -5.098737 3.968512 -0.007241 110 1 0 -5.676766 2.501578 0.817471 111 1 0 -4.100972 0.482611 -2.136370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713656 0.0613206 0.0546076 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6633.1317989224 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.8698803425 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70986 LenP2D= 175289. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.01D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999943 -0.009218 0.003490 -0.004114 Ang= -1.22 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105957747. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 5929. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 5921 14. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 5929. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 5941 4024. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -1945.79199547 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70986 LenP2D= 175289. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000093480 -0.000462011 0.000338646 2 1 -0.000092771 0.000001309 -0.000144985 3 8 0.000449201 -0.000265037 -0.000125870 4 3 0.000203363 0.000112734 -0.000082296 5 8 -0.000210061 0.000007343 -0.000041881 6 6 0.000191294 0.000151975 0.000132064 7 8 -0.000067154 -0.000200916 0.000295298 8 8 0.000472999 -0.000055783 -0.000233182 9 6 -0.000018538 0.000019778 -0.000103465 10 1 -0.000005314 0.000020297 -0.000027375 11 1 -0.000000100 0.000053809 -0.000077824 12 6 0.000087842 0.000078352 -0.000088072 13 1 -0.000016130 0.000032206 -0.000001070 14 1 -0.000014971 -0.000048328 0.000071862 15 6 -0.000567456 -0.000165503 0.000140836 16 1 0.000185325 0.000141925 0.000032839 17 1 0.000016982 0.000047504 -0.000042569 18 6 0.000043733 0.000009329 0.000171828 19 1 -0.000178358 0.000066544 -0.000045529 20 1 0.000033130 0.000025245 -0.000082100 21 6 -0.000384346 0.000162856 -0.000209949 22 6 -0.000439536 0.000971871 -0.000200496 23 6 -0.000027940 0.000015840 -0.000002062 24 1 0.000030545 -0.000009634 -0.000018679 25 1 -0.000025948 0.000035235 0.000006949 26 6 -0.000057293 0.000110165 0.000076299 27 6 0.000003708 -0.000010346 -0.000008355 28 1 -0.000005158 0.000001824 -0.000000187 29 6 0.000005823 -0.000002064 -0.000006137 30 1 0.000001877 -0.000003131 0.000001888 31 1 -0.000006562 -0.000001104 0.000000037 32 6 0.000003747 0.000006590 0.000028880 33 1 0.000004323 -0.000059969 -0.000038384 34 1 -0.000001918 0.000019621 -0.000008294 35 6 -0.000008556 0.000000797 0.000002656 36 1 -0.000003319 0.000006840 0.000000687 37 6 -0.000006385 0.000000068 -0.000011716 38 1 -0.000006796 0.000005079 0.000000597 39 1 0.000007411 -0.000009659 0.000006991 40 6 0.000032131 0.000020984 -0.000028368 41 1 -0.000063489 -0.000001799 -0.000001289 42 1 0.000010131 0.000037431 -0.000043056 43 6 -0.000009530 0.000001409 -0.000009261 44 1 -0.000002743 0.000003130 -0.000003969 45 1 0.000001192 -0.000001873 -0.000005184 46 6 -0.000025489 -0.000010681 0.000008494 47 1 -0.000000101 -0.000002699 -0.000003471 48 6 0.000019474 -0.000037951 0.000037796 49 1 0.000032088 0.000021230 -0.000008030 50 1 0.000102529 0.000007190 -0.000130826 51 6 0.000005962 -0.000020638 -0.000010484 52 1 0.000003707 -0.000008695 0.000018738 53 6 0.000000975 0.000077413 -0.000018946 54 6 0.000012383 -0.000026719 0.000050084 55 1 0.000007460 0.000049109 0.000013193 56 1 0.000040388 0.000075416 0.000005934 57 6 -0.000005941 -0.000001715 0.000005644 58 1 -0.000002605 0.000000467 0.000004103 59 1 -0.000003776 0.000001718 0.000000109 60 6 -0.000000970 -0.000005567 0.000003040 61 1 -0.000000764 -0.000000191 0.000004164 62 6 0.000006344 0.000009746 -0.000008430 63 1 -0.000003857 -0.000000803 0.000000078 64 1 -0.000001610 -0.000000502 0.000004362 65 6 0.000007828 0.000001395 0.000009810 66 1 -0.000003455 -0.000004859 0.000003589 67 1 -0.000000581 -0.000000501 0.000003279 68 6 -0.000000969 0.000014454 0.000024728 69 1 0.000002538 -0.000007386 0.000010236 70 1 0.000006744 0.000008898 0.000012030 71 6 -0.000003900 -0.000007945 0.000001649 72 1 0.000000774 -0.000001346 0.000005653 73 1 -0.000091889 -0.000009314 -0.000066674 74 6 0.000094717 -0.000186295 0.000261668 75 6 -0.000347067 -0.000096167 -0.000117695 76 6 -0.000002634 0.000003332 -0.000016623 77 6 0.000049184 -0.000026697 -0.000062114 78 1 0.000012552 -0.000005585 0.000021638 79 1 -0.000038877 0.000002095 0.000026393 80 1 0.000000139 -0.000006445 -0.000000924 81 1 -0.000007407 -0.000003213 0.000026800 82 1 0.000129174 -0.000032707 0.000014021 83 1 -0.000101183 0.000149374 -0.000109421 84 1 0.000122588 0.000072960 -0.000033689 85 1 0.000031035 -0.000068921 0.000026533 86 6 0.000454804 -0.001618695 -0.000234319 87 6 0.000024547 -0.000436781 0.000074696 88 1 0.000026924 -0.000070618 -0.000007531 89 1 0.000104603 -0.000028577 0.000009729 90 1 -0.000004482 -0.000063256 0.000106932 91 6 0.000482537 0.000805467 0.000593770 92 1 0.000048631 0.000002130 0.000041346 93 1 0.000172012 -0.000012976 0.000046216 94 1 -0.000063088 0.000085758 -0.000014872 95 6 -0.000858380 0.000964215 -0.000341317 96 1 -0.000068579 -0.000237269 0.000088025 97 1 0.000062365 -0.000025090 -0.000117691 98 1 -0.000081653 -0.000031791 -0.000032919 99 8 0.000146647 0.000038944 0.000165869 100 6 -0.000088483 -0.000087351 -0.000066330 101 1 -0.000011491 -0.000036806 -0.000011989 102 6 0.000042517 -0.000027608 0.000063455 103 1 0.000015260 -0.000015075 -0.000001407 104 1 -0.000073707 0.000027236 -0.000030491 105 6 0.000001663 -0.000040511 0.000016941 106 1 -0.000020136 0.000003683 -0.000006653 107 1 -0.000002313 0.000019847 -0.000007112 108 6 -0.000002343 -0.000005360 0.000046665 109 1 0.000001123 0.000006948 0.000002533 110 1 -0.000003874 -0.000001093 -0.000000180 111 1 -0.000008477 -0.000007555 -0.000016552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618695 RMS 0.000173645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334059 RMS 0.000111408 Search for a saddle point. Step number 12 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02008 0.00015 0.00024 0.00026 0.00053 Eigenvalues --- 0.00070 0.00081 0.00160 0.00226 0.00266 Eigenvalues --- 0.00324 0.00353 0.00376 0.00385 0.00405 Eigenvalues --- 0.00425 0.00503 0.00528 0.00574 0.00621 Eigenvalues --- 0.00634 0.00764 0.00839 0.00877 0.00895 Eigenvalues --- 0.00907 0.00924 0.00941 0.00983 0.01015 Eigenvalues --- 0.01038 0.01069 0.01079 0.01081 0.01085 Eigenvalues --- 0.01123 0.01289 0.01402 0.01504 0.01640 Eigenvalues --- 0.01954 0.02031 0.02074 0.02099 0.02128 Eigenvalues --- 0.02145 0.02159 0.02177 0.02270 0.02423 Eigenvalues --- 0.02550 0.02802 0.02891 0.03157 0.03158 Eigenvalues --- 0.03228 0.03310 0.03348 0.03420 0.03437 Eigenvalues --- 0.03502 0.03591 0.03629 0.03674 0.03814 Eigenvalues --- 0.03836 0.03844 0.03847 0.03863 0.03875 Eigenvalues --- 0.03890 0.03926 0.03960 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04098 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04360 0.04399 Eigenvalues --- 0.04436 0.04475 0.04502 0.04509 0.04514 Eigenvalues --- 0.04519 0.04548 0.04609 0.04614 0.04628 Eigenvalues --- 0.04629 0.04637 0.04652 0.04717 0.04922 Eigenvalues --- 0.05047 0.05071 0.05099 0.05137 0.05161 Eigenvalues --- 0.05177 0.05223 0.05265 0.05321 0.05403 Eigenvalues --- 0.05438 0.05587 0.05623 0.05786 0.05819 Eigenvalues --- 0.05896 0.05967 0.05989 0.05997 0.06008 Eigenvalues --- 0.06057 0.06066 0.06079 0.06099 0.06207 Eigenvalues --- 0.06256 0.06267 0.06294 0.06396 0.06678 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06989 0.07013 0.07018 0.07061 0.07097 Eigenvalues --- 0.07099 0.07109 0.07112 0.07174 0.07202 Eigenvalues --- 0.07645 0.07663 0.07723 0.07738 0.07752 Eigenvalues --- 0.07767 0.07804 0.07876 0.07903 0.07970 Eigenvalues --- 0.07981 0.08047 0.08094 0.08131 0.08143 Eigenvalues --- 0.08162 0.08233 0.08250 0.08288 0.08312 Eigenvalues --- 0.08375 0.08485 0.08639 0.08717 0.08915 Eigenvalues --- 0.09012 0.09023 0.09112 0.09285 0.09381 Eigenvalues --- 0.09397 0.09805 0.09861 0.09999 0.10089 Eigenvalues --- 0.10169 0.10270 0.10372 0.11197 0.11435 Eigenvalues --- 0.12116 0.12126 0.12159 0.12685 0.14017 Eigenvalues --- 0.14292 0.14861 0.14870 0.15500 0.15974 Eigenvalues --- 0.17058 0.17213 0.17365 0.17450 0.17595 Eigenvalues --- 0.17719 0.18280 0.18916 0.19591 0.20668 Eigenvalues --- 0.20795 0.20931 0.20987 0.21149 0.21152 Eigenvalues --- 0.22090 0.22291 0.22313 0.22352 0.22496 Eigenvalues --- 0.22670 0.22761 0.22940 0.23195 0.23277 Eigenvalues --- 0.24207 0.24354 0.24456 0.24477 0.24525 Eigenvalues --- 0.24571 0.24589 0.24651 0.24867 0.24922 Eigenvalues --- 0.26076 0.26799 0.26847 0.26902 0.26955 Eigenvalues --- 0.27123 0.27155 0.27531 0.27577 0.27781 Eigenvalues --- 0.27914 0.27985 0.28164 0.28221 0.28858 Eigenvalues --- 0.29246 0.29401 0.29821 0.30085 0.30302 Eigenvalues --- 0.30485 0.30742 0.30841 0.31209 0.31340 Eigenvalues --- 0.32016 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32517 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33114 0.33187 0.33204 0.33221 0.33265 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33440 Eigenvalues --- 0.33487 0.33498 0.33508 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33813 0.33819 0.33858 Eigenvalues --- 0.33880 0.33915 0.33934 0.34011 0.34096 Eigenvalues --- 0.34310 0.34496 0.34720 0.34834 0.35101 Eigenvalues --- 0.35193 0.35340 0.35409 0.35680 0.51561 Eigenvalues --- 0.62408 1.06216 Eigenvectors required to have negative eigenvalues: R5 R1 D62 D66 R7 1 -0.56093 0.55572 -0.12240 0.12158 -0.12085 D73 D75 D23 D65 D63 1 0.11834 -0.11495 -0.11369 -0.11368 0.11286 RFO step: Lambda0=7.537018211D-09 Lambda=-2.27647824D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04178254 RMS(Int)= 0.00089630 Iteration 2 RMS(Cart)= 0.00166990 RMS(Int)= 0.00004298 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00004297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54296 0.00015 0.00000 0.00199 0.00197 2.54494 R2 2.42917 -0.00062 0.00000 -0.00046 -0.00048 2.42869 R3 2.79535 -0.00016 0.00000 -0.00102 -0.00102 2.79433 R4 2.93710 -0.00018 0.00000 -0.00052 -0.00052 2.93658 R5 2.66890 0.00019 0.00000 0.00178 0.00178 2.67069 R6 3.69215 -0.00012 0.00000 -0.00378 -0.00379 3.68836 R7 3.69219 0.00002 0.00000 0.00067 0.00073 3.69291 R8 4.04298 0.00001 0.00000 0.00934 0.00938 4.05236 R9 3.88703 -0.00001 0.00000 -0.00469 -0.00469 3.88234 R10 3.84356 0.00012 0.00000 0.01203 0.01203 3.85559 R11 2.39470 0.00019 0.00000 0.00053 0.00054 2.39524 R12 4.38644 -0.00002 0.00000 -0.00825 -0.00828 4.37816 R13 2.89513 0.00024 0.00000 0.00049 0.00049 2.89562 R14 2.12348 0.00005 0.00000 0.00004 0.00004 2.12352 R15 2.69190 0.00011 0.00000 0.00141 0.00147 2.69337 R16 2.68749 0.00003 0.00000 0.00060 0.00063 2.68812 R17 2.70734 -0.00025 0.00000 -0.00202 -0.00202 2.70532 R18 2.72175 -0.00004 0.00000 -0.00125 -0.00128 2.72047 R19 2.09342 -0.00002 0.00000 -0.00027 -0.00027 2.09315 R20 2.07665 0.00005 0.00000 0.00012 0.00012 2.07676 R21 2.92900 0.00001 0.00000 0.00008 0.00007 2.92907 R22 2.09893 0.00000 0.00000 0.00003 0.00003 2.09896 R23 2.07521 -0.00000 0.00000 0.00009 0.00003 2.07524 R24 2.89155 -0.00003 0.00000 -0.00082 -0.00083 2.89072 R25 2.07575 -0.00010 0.00000 -0.00055 -0.00055 2.07520 R26 2.09597 0.00002 0.00000 0.00020 0.00020 2.09616 R27 2.88051 -0.00005 0.00000 0.00004 0.00007 2.88058 R28 2.08153 -0.00013 0.00000 -0.00062 -0.00062 2.08091 R29 2.08615 -0.00001 0.00000 0.00056 0.00056 2.08671 R30 2.90594 -0.00001 0.00000 0.00243 0.00242 2.90836 R31 2.29730 -0.00004 0.00000 -0.00016 -0.00016 2.29714 R32 2.78313 -0.00011 0.00000 -0.00039 -0.00039 2.78274 R33 2.08926 0.00003 0.00000 0.00012 0.00012 2.08939 R34 2.08400 0.00003 0.00000 -0.00005 -0.00005 2.08394 R35 2.92557 -0.00003 0.00000 0.00009 0.00009 2.92566 R36 2.90695 -0.00003 0.00000 -0.00016 -0.00016 2.90679 R37 2.90955 0.00000 0.00000 -0.00012 -0.00012 2.90943 R38 2.91390 -0.00005 0.00000 -0.00009 -0.00009 2.91381 R39 2.08833 0.00000 0.00000 0.00001 0.00001 2.08834 R40 2.90856 -0.00002 0.00000 0.00001 0.00001 2.90857 R41 2.90908 0.00001 0.00000 0.00002 0.00002 2.90910 R42 2.08985 0.00000 0.00000 0.00001 0.00001 2.08986 R43 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 R44 2.90846 0.00002 0.00000 0.00008 0.00008 2.90853 R45 2.08435 -0.00007 0.00000 -0.00004 -0.00004 2.08431 R46 2.08722 0.00000 0.00000 0.00003 0.00003 2.08725 R47 2.90926 0.00001 0.00000 0.00015 0.00015 2.90941 R48 2.08784 -0.00000 0.00000 -0.00001 -0.00001 2.08783 R49 2.90950 0.00001 0.00000 0.00003 0.00003 2.90953 R50 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 R51 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09036 R52 2.90910 -0.00001 0.00000 -0.00005 -0.00005 2.90905 R53 2.07966 0.00006 0.00000 -0.00009 -0.00009 2.07957 R54 2.08425 0.00001 0.00000 0.00013 0.00013 2.08438 R55 2.90479 0.00001 0.00000 -0.00001 -0.00001 2.90477 R56 2.09041 0.00001 0.00000 0.00001 0.00001 2.09041 R57 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 R58 2.90849 0.00002 0.00000 0.00010 0.00009 2.90858 R59 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 R60 2.08453 -0.00002 0.00000 -0.00011 -0.00011 2.08442 R61 2.09038 0.00013 0.00000 0.00009 0.00009 2.09047 R62 2.90673 0.00003 0.00000 0.00004 0.00004 2.90677 R63 2.91255 0.00017 0.00000 0.00055 0.00055 2.91309 R64 2.08746 -0.00000 0.00000 0.00002 0.00002 2.08749 R65 2.91083 0.00002 0.00000 -0.00005 -0.00005 2.91077 R66 2.90856 0.00001 0.00000 0.00000 0.00000 2.90856 R67 2.90802 0.00004 0.00000 0.00032 0.00032 2.90834 R68 2.93386 0.00002 0.00000 -0.00010 -0.00010 2.93376 R69 2.08453 -0.00005 0.00000 -0.00005 -0.00005 2.08449 R70 2.08505 -0.00002 0.00000 -0.00004 -0.00004 2.08501 R71 2.90713 -0.00004 0.00000 -0.00016 -0.00016 2.90697 R72 2.08982 0.00000 0.00000 0.00001 0.00001 2.08983 R73 2.09020 -0.00000 0.00000 0.00001 0.00001 2.09021 R74 2.91073 -0.00002 0.00000 -0.00014 -0.00014 2.91060 R75 2.08764 0.00001 0.00000 0.00003 0.00003 2.08766 R76 2.90835 -0.00002 0.00000 -0.00001 -0.00001 2.90834 R77 2.08964 0.00000 0.00000 0.00001 0.00001 2.08966 R78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R79 2.90885 -0.00001 0.00000 -0.00006 -0.00006 2.90879 R80 2.08981 -0.00001 0.00000 -0.00002 -0.00002 2.08980 R81 2.08981 0.00000 0.00000 0.00001 0.00001 2.08982 R82 2.90857 0.00002 0.00000 0.00004 0.00004 2.90861 R83 2.09085 -0.00001 0.00000 -0.00005 -0.00005 2.09080 R84 2.08675 0.00000 0.00000 0.00002 0.00002 2.08677 R85 2.90747 0.00002 0.00000 0.00022 0.00022 2.90769 R86 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 R87 2.90155 -0.00000 0.00000 0.00077 0.00079 2.90234 R88 2.08361 0.00001 0.00000 0.00011 0.00011 2.08373 R89 2.08309 -0.00018 0.00000 -0.00081 -0.00081 2.08228 R90 2.08618 -0.00001 0.00000 -0.00032 -0.00032 2.08586 R91 2.08293 -0.00001 0.00000 -0.00004 -0.00004 2.08288 R92 2.92412 0.00002 0.00000 -0.00090 -0.00096 2.92316 R93 2.08292 -0.00000 0.00000 0.00010 0.00010 2.08302 R94 2.08183 -0.00002 0.00000 -0.00005 -0.00005 2.08178 R95 2.08238 -0.00001 0.00000 0.00005 0.00005 2.08242 R96 2.08352 -0.00002 0.00000 -0.00012 -0.00012 2.08340 R97 2.92118 -0.00059 0.00000 -0.00052 -0.00052 2.92065 R98 2.91727 0.00030 0.00000 0.00028 0.00028 2.91755 R99 2.91750 0.00047 0.00000 0.00050 0.00050 2.91801 R100 2.08822 0.00001 0.00000 0.00010 0.00010 2.08832 R101 2.08578 -0.00011 0.00000 -0.00027 -0.00027 2.08552 R102 2.08621 0.00006 0.00000 -0.00000 -0.00000 2.08621 R103 2.08818 -0.00000 0.00000 0.00004 0.00004 2.08823 R104 2.08611 0.00011 0.00000 0.00004 0.00004 2.08615 R105 2.08615 -0.00008 0.00000 -0.00004 -0.00004 2.08611 R106 2.08509 0.00025 0.00000 0.00100 0.00100 2.08609 R107 2.08652 -0.00005 0.00000 -0.00032 -0.00032 2.08620 R108 2.08828 -0.00003 0.00000 -0.00007 -0.00007 2.08821 R109 2.68616 0.00004 0.00000 0.00012 0.00012 2.68628 R110 2.68783 0.00003 0.00000 0.00027 0.00028 2.68811 R111 2.09573 0.00001 0.00000 0.00016 0.00016 2.09589 R112 2.90821 -0.00001 0.00000 -0.00072 -0.00071 2.90751 R113 2.07505 -0.00001 0.00000 -0.00011 -0.00011 2.07494 R114 2.09248 0.00002 0.00000 0.00001 0.00001 2.09249 R115 2.07600 0.00002 0.00000 -0.00011 -0.00011 2.07589 R116 2.91089 0.00002 0.00000 0.00068 0.00067 2.91156 R117 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08179 R118 2.08236 0.00002 0.00000 0.00009 0.00009 2.08245 R119 2.93579 -0.00006 0.00000 -0.00037 -0.00038 2.93540 R120 2.08187 -0.00001 0.00000 -0.00001 -0.00001 2.08187 R121 2.08223 0.00000 0.00000 -0.00002 -0.00002 2.08222 A1 1.86137 0.00007 0.00000 -0.00081 -0.00086 1.86051 A2 1.69157 -0.00030 0.00000 -0.00108 -0.00109 1.69048 A3 1.77590 0.00026 0.00000 0.00247 0.00243 1.77833 A4 2.03423 -0.00020 0.00000 0.00023 0.00021 2.03444 A5 2.03531 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1.60707 A24 2.11047 0.00009 0.00000 0.00102 0.00102 2.11149 A25 2.04921 -0.00009 0.00000 -0.00079 -0.00078 2.04842 A26 1.93738 0.00003 0.00000 0.00099 0.00099 1.93836 A27 2.13533 -0.00002 0.00000 -0.00801 -0.00824 2.12709 A28 2.21593 -0.00001 0.00000 -0.00580 -0.00609 2.20984 A29 1.88272 0.00002 0.00000 0.00213 0.00192 1.88464 A30 2.05778 -0.00042 0.00000 0.00142 0.00144 2.05922 A31 1.92025 0.00027 0.00000 0.00921 0.00926 1.92951 A32 1.92064 0.00015 0.00000 -0.00067 -0.00082 1.91982 A33 1.91351 0.00001 0.00000 -0.00022 -0.00023 1.91328 A34 1.86904 0.00006 0.00000 0.00009 0.00007 1.86910 A35 1.85452 -0.00004 0.00000 0.00081 0.00086 1.85538 A36 1.89983 0.00001 0.00000 -0.00001 -0.00000 1.89982 A37 1.93789 -0.00000 0.00000 0.00048 0.00045 1.93834 A38 1.98659 -0.00004 0.00000 -0.00113 -0.00113 1.98546 A39 1.91790 -0.00001 0.00000 0.00016 0.00013 1.91803 A40 1.86611 0.00002 0.00000 0.00026 0.00020 1.86631 A41 1.81770 -0.00000 0.00000 -0.00004 0.00007 1.81777 A42 1.91372 -0.00001 0.00000 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-0.00002 0.00000 -0.01534 -0.01532 -0.30491 D367 -2.41538 -0.00000 0.00000 -0.01463 -0.01462 -2.43000 D368 1.75038 -0.00000 0.00000 -0.01525 -0.01525 1.73513 D369 1.79218 -0.00001 0.00000 -0.01669 -0.01669 1.77549 D370 -0.33362 0.00000 0.00000 -0.01598 -0.01598 -0.34960 D371 -2.45104 0.00000 0.00000 -0.01660 -0.01662 -2.46766 D372 -2.39475 -0.00002 0.00000 -0.01692 -0.01691 -2.41166 D373 1.76264 -0.00001 0.00000 -0.01621 -0.01620 1.74644 D374 -0.35479 -0.00001 0.00000 -0.01683 -0.01684 -0.37162 D375 -3.14116 0.00003 0.00000 -0.00402 -0.00394 3.13809 D376 -1.04719 0.00006 0.00000 -0.00329 -0.00321 -1.05039 D377 1.04715 0.00005 0.00000 -0.00353 -0.00345 1.04370 D378 1.04824 0.00027 0.00000 0.00342 0.00332 1.05156 D379 -3.14097 0.00030 0.00000 0.00415 0.00405 -3.13692 D380 -1.04663 0.00030 0.00000 0.00391 0.00381 -1.04282 D381 -1.05104 -0.00039 0.00000 -0.00613 -0.00611 -1.05715 D382 1.04293 -0.00036 0.00000 -0.00540 -0.00538 1.03755 D383 3.13727 -0.00037 0.00000 -0.00565 -0.00563 3.13164 D384 -3.14016 0.00010 0.00000 0.00678 0.00667 -3.13349 D385 -1.04678 0.00011 0.00000 0.00665 0.00654 -1.04023 D386 1.04952 0.00012 0.00000 0.00671 0.00661 1.05612 D387 -1.05432 0.00001 0.00000 -0.00154 -0.00144 -1.05577 D388 1.03906 0.00003 0.00000 -0.00167 -0.00157 1.03749 D389 3.13535 0.00004 0.00000 -0.00161 -0.00151 3.13384 D390 1.05001 -0.00015 0.00000 -0.00178 -0.00177 1.04824 D391 -3.13979 -0.00014 0.00000 -0.00191 -0.00190 3.14149 D392 -1.04350 -0.00013 0.00000 -0.00185 -0.00184 -1.04534 D393 -1.06107 -0.00014 0.00000 0.00013 0.00015 -1.06092 D394 1.03639 -0.00015 0.00000 -0.00077 -0.00076 1.03563 D395 3.12938 -0.00015 0.00000 -0.00051 -0.00049 3.12889 D396 3.13952 -0.00001 0.00000 0.00409 0.00417 -3.13949 D397 -1.04620 -0.00002 0.00000 0.00318 0.00327 -1.04293 D398 1.04679 -0.00002 0.00000 0.00345 0.00353 1.05032 D399 1.03242 0.00025 0.00000 0.00765 0.00755 1.03996 D400 3.12988 0.00023 0.00000 0.00674 0.00664 3.13652 D401 -1.06031 0.00024 0.00000 0.00701 0.00690 -1.05341 D402 -1.60613 -0.00001 0.00000 -0.02154 -0.02157 -1.62770 D403 2.59893 -0.00001 0.00000 -0.02123 -0.02128 2.57765 D404 0.45781 -0.00000 0.00000 -0.02075 -0.02078 0.43703 D405 1.36247 -0.00001 0.00000 -0.00192 -0.00190 1.36057 D406 -0.71565 -0.00000 0.00000 -0.00161 -0.00161 -0.71726 D407 -2.85678 0.00000 0.00000 -0.00113 -0.00111 -2.85789 D408 1.60308 0.00000 0.00000 0.01483 0.01479 1.61787 D409 -0.45227 -0.00003 0.00000 0.01471 0.01466 -0.43761 D410 -2.59441 0.00002 0.00000 0.01540 0.01534 -2.57907 D411 -1.37768 -0.00004 0.00000 -0.00452 -0.00450 -1.38218 D412 2.85015 -0.00007 0.00000 -0.00465 -0.00462 2.84553 D413 0.70801 -0.00002 0.00000 -0.00395 -0.00394 0.70407 D414 2.54510 0.00001 0.00000 0.00699 0.00699 2.55209 D415 -1.64514 0.00002 0.00000 0.00714 0.00714 -1.63799 D416 0.42370 0.00003 0.00000 0.00631 0.00632 0.43002 D417 0.48724 -0.00001 0.00000 0.00716 0.00716 0.49440 D418 2.58019 0.00000 0.00000 0.00731 0.00731 2.58750 D419 -1.63415 0.00001 0.00000 0.00649 0.00649 -1.62767 D420 -1.68116 0.00000 0.00000 0.00628 0.00627 -1.67488 D421 0.41180 0.00001 0.00000 0.00643 0.00642 0.41822 D422 2.48064 0.00002 0.00000 0.00560 0.00560 2.48624 D423 -0.40674 -0.00002 0.00000 0.00736 0.00735 -0.39940 D424 -2.52679 -0.00002 0.00000 0.00763 0.00763 -2.51916 D425 1.66508 -0.00002 0.00000 0.00795 0.00795 1.67303 D426 1.65615 0.00000 0.00000 0.00792 0.00791 1.66406 D427 -0.46389 0.00001 0.00000 0.00819 0.00819 -0.45570 D428 -2.55520 0.00001 0.00000 0.00851 0.00851 -2.54670 D429 -2.47071 -0.00000 0.00000 0.00722 0.00720 -2.46351 D430 1.69243 -0.00000 0.00000 0.00748 0.00748 1.69992 D431 -0.39888 0.00000 0.00000 0.00781 0.00780 -0.39108 D432 -0.00971 -0.00000 0.00000 -0.00807 -0.00806 -0.01777 D433 2.09567 0.00000 0.00000 -0.00853 -0.00853 2.08714 D434 -2.08073 -0.00000 0.00000 -0.00882 -0.00882 -2.08955 D435 -2.11715 -0.00001 0.00000 -0.00895 -0.00895 -2.12610 D436 -0.01177 -0.00000 0.00000 -0.00941 -0.00942 -0.02118 D437 2.09502 -0.00001 0.00000 -0.00971 -0.00970 2.08531 D438 2.05639 -0.00001 0.00000 -0.00924 -0.00923 2.04716 D439 -2.12141 -0.00000 0.00000 -0.00970 -0.00970 -2.13112 D440 -0.01463 -0.00001 0.00000 -0.00999 -0.00999 -0.02462 Item Value Threshold Converged? Maximum Force 0.001334 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.384774 0.001800 NO RMS Displacement 0.041915 0.001200 NO Predicted change in Energy=-1.257219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.472040 1.132027 0.666187 2 1 0 0.879567 0.016827 0.030643 3 8 0 -0.780652 0.979069 0.909334 4 3 0 -2.111589 -0.258460 0.197554 5 8 0 -0.670404 -1.337871 -0.561905 6 6 0 0.521439 -1.340775 -0.130545 7 8 0 -3.533190 -1.539083 -0.770731 8 8 0 -2.707644 -1.000628 2.018173 9 6 0 -4.847220 -1.731770 -0.253443 10 1 0 -5.581339 -1.211903 -0.899737 11 1 0 -4.870367 -1.277393 0.746934 12 6 0 -3.241378 -2.623809 -1.643484 13 1 0 -3.728369 -2.458398 -2.627953 14 1 0 -2.150802 -2.647944 -1.770121 15 6 0 -2.356545 -0.261114 3.192613 16 1 0 -2.120057 0.763460 2.875993 17 1 0 -3.211994 -0.256262 3.898730 18 6 0 -2.301371 -2.374260 2.161546 19 1 0 -1.683811 -2.625795 1.285230 20 1 0 -3.196899 -3.020305 2.159544 21 6 0 1.388238 1.021586 1.821575 22 6 0 2.103764 0.834044 2.786212 23 6 0 0.521871 3.609947 0.285054 24 1 0 1.125741 3.742531 1.201698 25 1 0 -0.539189 3.615865 0.585441 26 6 0 0.850786 2.239591 -0.355909 27 6 0 0.808618 4.750880 -0.705966 28 1 0 0.565399 5.718081 -0.229919 29 6 0 2.297318 4.726080 -1.096017 30 1 0 2.925514 4.879413 -0.198865 31 1 0 2.521541 5.551722 -1.797023 32 6 0 2.338842 2.236374 -0.750949 33 1 0 2.603164 1.267863 -1.207739 34 1 0 2.967421 2.350269 0.150100 35 6 0 2.632823 3.372564 -1.747439 36 1 0 3.702643 3.348120 -2.022289 37 6 0 1.770691 3.183027 -3.008924 38 1 0 1.990559 3.981313 -3.742323 39 1 0 2.016502 2.218988 -3.492475 40 6 0 -0.011323 2.078437 -1.624101 41 1 0 -1.073306 2.077548 -1.335645 42 1 0 0.194060 1.098322 -2.086509 43 6 0 -0.054521 4.562989 -1.966731 44 1 0 -1.127117 4.594189 -1.697957 45 1 0 0.128520 5.389266 -2.679012 46 6 0 0.281139 3.211027 -2.621352 47 1 0 -0.340495 3.072639 -3.524558 48 6 0 3.032842 -1.637059 -0.324631 49 1 0 3.201379 -0.548565 -0.265913 50 1 0 3.038934 -2.015840 0.714709 51 6 0 4.157812 -2.302526 -1.135590 52 1 0 5.131613 -2.074538 -0.666565 53 6 0 1.662765 -1.923844 -0.970385 54 6 0 1.657144 -1.407646 -2.420249 55 1 0 1.795873 -0.313351 -2.424665 56 1 0 0.673126 -1.610067 -2.876426 57 6 0 4.138070 -1.758559 -2.576520 58 1 0 4.958652 -2.210939 -3.163881 59 1 0 4.306224 -0.665347 -2.569495 60 6 0 2.780497 -2.076422 -3.230922 61 1 0 2.767345 -1.686697 -4.264557 62 6 0 2.563368 -3.599933 -3.250109 63 1 0 1.596913 -3.837365 -3.732168 64 1 0 3.355254 -4.090212 -3.846390 65 6 0 3.938939 -3.825848 -1.159103 66 1 0 3.968223 -4.227388 -0.129122 67 1 0 4.751202 -4.318870 -1.724916 68 6 0 1.456179 -3.462191 -1.001972 69 1 0 1.440846 -3.853940 0.032644 70 1 0 0.472385 -3.685244 -1.451209 71 6 0 2.578786 -4.138432 -1.808196 72 1 0 2.413101 -5.230774 -1.817123 73 1 0 0.674770 -1.553384 0.962173 74 6 0 -1.155220 -1.000224 3.770661 75 6 0 -1.520514 -2.464341 3.484717 76 6 0 -5.093513 -3.262069 -0.250090 77 6 0 -3.834566 -3.843292 -0.935678 78 1 0 -6.007988 -3.510640 -0.813105 79 1 0 -5.218275 -3.654471 0.771693 80 1 0 -4.064369 -4.668027 -1.629468 81 1 0 -3.119923 -4.217426 -0.184153 82 1 0 -0.994824 -0.793176 4.841765 83 1 0 -0.250840 -0.703524 3.215470 84 1 0 -2.162772 -2.864359 4.288363 85 1 0 -0.637604 -3.118770 3.400631 86 6 0 2.973229 0.570988 3.945210 87 6 0 3.166703 -0.956349 4.081266 88 1 0 3.819955 -1.181926 4.943592 89 1 0 2.197748 -1.461771 4.234973 90 1 0 3.631598 -1.374680 3.171525 91 6 0 4.343158 1.248021 3.724866 92 1 0 5.008511 1.050953 4.584858 93 1 0 4.829194 0.860680 2.812491 94 1 0 4.228769 2.340671 3.616807 95 6 0 2.309195 1.124708 5.224596 96 1 0 2.158988 2.215727 5.148889 97 1 0 1.325555 0.651856 5.390749 98 1 0 2.947223 0.921317 6.103600 99 8 0 -3.349151 1.243821 -0.414316 100 6 0 -4.001659 1.429726 -1.663469 101 1 0 -3.368699 2.064895 -2.316166 102 6 0 -3.552364 2.444006 0.321708 103 1 0 -2.842292 3.216725 -0.031578 104 1 0 -3.338473 2.233847 1.378503 105 6 0 -5.322657 2.138960 -1.318215 106 1 0 -5.625602 2.842212 -2.110211 107 1 0 -6.133493 1.403253 -1.193117 108 6 0 -5.010424 2.846671 0.028837 109 1 0 -5.121632 3.941124 -0.030280 110 1 0 -5.681275 2.484378 0.824326 111 1 0 -4.117005 0.441011 -2.126903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0716113 0.0612927 0.0544874 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6633.3071470569 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6633.0452764186 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70990 LenP2D= 175305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.007360 -0.004508 -0.003187 Ang= 1.05 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 106029075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.35D-14 for 5931. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 5944 5153. Iteration 1 A^-1*A deviation from unit magnitude is 1.34D-14 for 5931. Iteration 1 A^-1*A deviation from orthogonality is 5.72D-15 for 5943 5144. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -1945.79205887 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70990 LenP2D= 175305. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000101037 0.000211625 -0.000043864 2 1 -0.000036139 -0.000045621 -0.000084499 3 8 -0.000031296 -0.000157511 -0.000021701 4 3 -0.000004150 0.000036755 0.000093155 5 8 0.000001874 0.000053258 -0.000059466 6 6 -0.000016973 -0.000030116 0.000022558 7 8 0.000062673 -0.000032814 -0.000004595 8 8 -0.000027008 -0.000019403 -0.000008565 9 6 0.000022224 -0.000017676 0.000043956 10 1 -0.000011745 -0.000005667 -0.000015315 11 1 0.000039892 0.000016079 -0.000018865 12 6 -0.000051400 0.000003019 -0.000019649 13 1 -0.000009624 -0.000004081 0.000002069 14 1 -0.000023012 -0.000023095 -0.000024375 15 6 0.000026973 0.000004523 -0.000022351 16 1 0.000010326 -0.000013153 0.000017867 17 1 -0.000009754 -0.000003404 -0.000004369 18 6 -0.000016867 0.000012788 -0.000001211 19 1 0.000011796 -0.000001572 0.000012663 20 1 -0.000001351 0.000009860 0.000010130 21 6 0.000060587 -0.000033861 0.000026516 22 6 0.000107277 -0.000445192 0.000096852 23 6 -0.000001561 0.000002764 -0.000017425 24 1 -0.000003787 -0.000003565 0.000000166 25 1 0.000000111 0.000007807 0.000017404 26 6 0.000069252 0.000065725 0.000061000 27 6 0.000001531 0.000004599 0.000003153 28 1 0.000001400 0.000000333 0.000000888 29 6 0.000000837 0.000000366 0.000001918 30 1 0.000000786 0.000001779 -0.000000160 31 1 0.000002534 -0.000000070 0.000000933 32 6 0.000011869 -0.000001394 -0.000014099 33 1 -0.000002608 0.000007633 0.000003805 34 1 -0.000002807 0.000005613 0.000003489 35 6 0.000000268 0.000004985 0.000002637 36 1 0.000001158 0.000000374 -0.000000034 37 6 0.000003851 0.000001489 -0.000002845 38 1 0.000000367 0.000000816 0.000000158 39 1 0.000000474 0.000001880 0.000000674 40 6 -0.000006334 0.000002244 0.000008471 41 1 0.000004483 0.000001601 -0.000008778 42 1 0.000009611 -0.000018296 0.000012537 43 6 0.000003654 -0.000003562 -0.000003622 44 1 -0.000001478 -0.000000777 -0.000002660 45 1 0.000000530 0.000000493 0.000001587 46 6 -0.000000943 -0.000002094 0.000003427 47 1 0.000001362 0.000001549 0.000000815 48 6 0.000012467 -0.000032898 0.000053889 49 1 -0.000002893 -0.000015908 0.000006142 50 1 0.000011294 0.000015040 -0.000004874 51 6 0.000002756 0.000015112 -0.000002095 52 1 -0.000001621 0.000003837 0.000005826 53 6 -0.000013205 0.000005880 -0.000009747 54 6 0.000002511 -0.000006663 0.000003283 55 1 -0.000002297 -0.000002070 -0.000001657 56 1 0.000005548 0.000041227 0.000011283 57 6 -0.000002672 -0.000002213 -0.000004239 58 1 0.000000587 0.000002049 -0.000004039 59 1 -0.000000946 0.000000158 -0.000001542 60 6 0.000001373 -0.000001774 0.000002324 61 1 0.000000154 0.000000493 -0.000002256 62 6 0.000004201 -0.000010225 0.000001961 63 1 0.000000842 0.000001952 -0.000000639 64 1 -0.000000829 0.000001643 -0.000000158 65 6 -0.000000731 0.000005230 -0.000003175 66 1 -0.000001093 0.000002302 -0.000000877 67 1 0.000000155 -0.000000914 -0.000002630 68 6 0.000001405 0.000003816 -0.000000932 69 1 -0.000001555 0.000001837 -0.000002037 70 1 -0.000011186 -0.000004769 0.000000524 71 6 -0.000000329 0.000005235 -0.000001983 72 1 -0.000000453 0.000000349 -0.000002043 73 1 -0.000004220 0.000004132 0.000000690 74 6 0.000022791 0.000026508 0.000018643 75 6 0.000005470 -0.000002577 -0.000000523 76 6 -0.000002584 0.000034337 -0.000002432 77 6 0.000012536 -0.000012606 -0.000011759 78 1 0.000006041 -0.000009381 0.000005523 79 1 -0.000024765 0.000028424 0.000017254 80 1 0.000012176 0.000018490 -0.000019265 81 1 0.000006924 -0.000015114 -0.000005574 82 1 -0.000001730 -0.000013424 -0.000015450 83 1 0.000130554 0.000028732 -0.000067749 84 1 -0.000015401 -0.000009548 0.000002545 85 1 0.000004429 0.000019539 -0.000005834 86 6 -0.000103671 0.000586408 0.000134602 87 6 0.000053519 0.000053537 0.000029761 88 1 -0.000022694 0.000041625 0.000010969 89 1 -0.000201007 0.000059957 -0.000022349 90 1 0.000016983 0.000027317 -0.000017498 91 6 -0.000168003 -0.000285707 -0.000228593 92 1 -0.000010974 0.000000235 -0.000014740 93 1 -0.000040938 0.000009275 -0.000029337 94 1 0.000015325 -0.000019726 -0.000002966 95 6 0.000118403 -0.000163198 0.000087743 96 1 -0.000013992 -0.000000752 0.000001310 97 1 0.000033728 0.000007054 0.000045952 98 1 0.000029177 -0.000003866 0.000015014 99 8 0.000064183 -0.000031070 -0.000032954 100 6 -0.000008320 -0.000004083 -0.000004618 101 1 0.000003943 -0.000003437 -0.000001862 102 6 -0.000025877 0.000008385 0.000011920 103 1 -0.000007442 -0.000004545 0.000001695 104 1 0.000007265 0.000012693 -0.000005070 105 6 0.000000363 0.000000635 -0.000007530 106 1 -0.000004533 0.000003192 0.000001112 107 1 0.000000118 0.000002164 -0.000002793 108 6 0.000000606 -0.000002680 -0.000006424 109 1 0.000003501 -0.000000866 0.000007379 110 1 -0.000001789 -0.000012899 -0.000002784 111 1 0.000008600 -0.000002922 0.000005302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586408 RMS 0.000056493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303088 RMS 0.000080520 Search for a saddle point. Step number 13 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02008 -0.00055 0.00015 0.00026 0.00047 Eigenvalues --- 0.00071 0.00096 0.00159 0.00228 0.00266 Eigenvalues --- 0.00322 0.00360 0.00379 0.00386 0.00405 Eigenvalues --- 0.00425 0.00502 0.00528 0.00575 0.00621 Eigenvalues --- 0.00635 0.00764 0.00839 0.00877 0.00895 Eigenvalues --- 0.00907 0.00924 0.00941 0.00984 0.01015 Eigenvalues --- 0.01039 0.01069 0.01080 0.01081 0.01085 Eigenvalues --- 0.01124 0.01289 0.01402 0.01504 0.01643 Eigenvalues --- 0.01955 0.02031 0.02074 0.02099 0.02128 Eigenvalues --- 0.02146 0.02159 0.02177 0.02272 0.02425 Eigenvalues --- 0.02551 0.02802 0.02894 0.03157 0.03158 Eigenvalues --- 0.03230 0.03311 0.03348 0.03422 0.03438 Eigenvalues --- 0.03534 0.03596 0.03648 0.03681 0.03814 Eigenvalues --- 0.03836 0.03844 0.03847 0.03863 0.03876 Eigenvalues --- 0.03892 0.03926 0.03962 0.03968 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04363 0.04400 Eigenvalues --- 0.04436 0.04476 0.04503 0.04509 0.04515 Eigenvalues --- 0.04519 0.04548 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04717 0.04923 Eigenvalues --- 0.05049 0.05072 0.05102 0.05137 0.05161 Eigenvalues --- 0.05177 0.05224 0.05266 0.05323 0.05404 Eigenvalues --- 0.05439 0.05591 0.05624 0.05789 0.05820 Eigenvalues --- 0.05896 0.05977 0.05991 0.05998 0.06008 Eigenvalues --- 0.06058 0.06066 0.06082 0.06103 0.06208 Eigenvalues --- 0.06256 0.06267 0.06294 0.06396 0.06679 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06989 0.07013 0.07018 0.07072 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07174 0.07203 Eigenvalues --- 0.07653 0.07687 0.07723 0.07740 0.07752 Eigenvalues --- 0.07782 0.07830 0.07877 0.07906 0.07971 Eigenvalues --- 0.07982 0.08056 0.08094 0.08133 0.08144 Eigenvalues --- 0.08163 0.08233 0.08252 0.08289 0.08316 Eigenvalues --- 0.08385 0.08492 0.08663 0.08753 0.08920 Eigenvalues --- 0.09014 0.09024 0.09148 0.09288 0.09381 Eigenvalues --- 0.09397 0.09820 0.09861 0.10009 0.10089 Eigenvalues --- 0.10174 0.10275 0.10385 0.11212 0.11446 Eigenvalues --- 0.12121 0.12126 0.12171 0.12685 0.14032 Eigenvalues --- 0.14293 0.14861 0.14871 0.15500 0.15988 Eigenvalues --- 0.17058 0.17221 0.17365 0.17450 0.17595 Eigenvalues --- 0.17729 0.18282 0.18929 0.19601 0.20672 Eigenvalues --- 0.20795 0.20933 0.20994 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22499 Eigenvalues --- 0.22670 0.22761 0.22941 0.23201 0.23279 Eigenvalues --- 0.24207 0.24356 0.24458 0.24477 0.24526 Eigenvalues --- 0.24571 0.24590 0.24651 0.24871 0.24926 Eigenvalues --- 0.26085 0.26800 0.26847 0.26902 0.26957 Eigenvalues --- 0.27123 0.27155 0.27536 0.27579 0.27782 Eigenvalues --- 0.27914 0.27987 0.28169 0.28227 0.28860 Eigenvalues --- 0.29250 0.29404 0.29824 0.30086 0.30302 Eigenvalues --- 0.30493 0.30742 0.30842 0.31212 0.31341 Eigenvalues --- 0.32022 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32518 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33114 0.33187 0.33204 0.33221 0.33265 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33440 Eigenvalues --- 0.33488 0.33498 0.33508 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33859 Eigenvalues --- 0.33880 0.33915 0.33935 0.34011 0.34096 Eigenvalues --- 0.34311 0.34496 0.34722 0.34836 0.35103 Eigenvalues --- 0.35194 0.35341 0.35412 0.35680 0.51568 Eigenvalues --- 0.62408 1.06217 Eigenvectors required to have negative eigenvalues: R5 R1 D62 D66 R7 1 -0.56105 0.55568 -0.12275 0.12269 -0.12097 D73 D75 D23 D65 D63 1 0.11848 -0.11494 -0.11377 -0.11251 0.11245 RFO step: Lambda0=6.569847997D-07 Lambda=-6.11365446D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10254906 RMS(Int)= 0.00475268 Iteration 2 RMS(Cart)= 0.01256027 RMS(Int)= 0.00020330 Iteration 3 RMS(Cart)= 0.00022115 RMS(Int)= 0.00019074 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00019074 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54494 -0.00005 0.00000 0.00587 0.00582 2.55076 R2 2.42869 -0.00016 0.00000 -0.00143 -0.00166 2.42703 R3 2.79433 -0.00019 0.00000 -0.00032 -0.00030 2.79403 R4 2.93658 -0.00000 0.00000 -0.00019 -0.00019 2.93638 R5 2.67069 0.00002 0.00000 -0.01104 -0.01093 2.65975 R6 3.68836 -0.00014 0.00000 0.00891 0.00877 3.69712 R7 3.69291 -0.00004 0.00000 -0.00330 -0.00298 3.68993 R8 4.05236 -0.00004 0.00000 -0.01030 -0.01035 4.04201 R9 3.88234 0.00004 0.00000 0.00050 0.00050 3.88284 R10 3.85559 -0.00002 0.00000 0.01785 0.01785 3.87344 R11 2.39524 -0.00001 0.00000 0.00119 0.00134 2.39658 R12 4.37816 -0.00002 0.00000 -0.02201 -0.02193 4.35623 R13 2.89562 0.00004 0.00000 0.00055 0.00056 2.89618 R14 2.12352 -0.00000 0.00000 0.00041 0.00041 2.12393 R15 2.69337 -0.00002 0.00000 0.00319 0.00324 2.69660 R16 2.68812 -0.00002 0.00000 0.00156 0.00147 2.68959 R17 2.70532 0.00008 0.00000 0.00098 0.00099 2.70631 R18 2.72047 0.00004 0.00000 -0.00004 -0.00004 2.72043 R19 2.09315 0.00000 0.00000 -0.00082 -0.00082 2.09233 R20 2.07676 0.00001 0.00000 0.00050 0.00050 2.07726 R21 2.92907 0.00004 0.00000 0.00076 0.00070 2.92976 R22 2.09896 0.00001 0.00000 -0.00006 -0.00006 2.09890 R23 2.07524 -0.00002 0.00000 -0.00018 -0.00032 2.07492 R24 2.89072 -0.00001 0.00000 -0.00254 -0.00252 2.88820 R25 2.07520 0.00002 0.00000 -0.00003 -0.00003 2.07517 R26 2.09616 0.00001 0.00000 -0.00007 -0.00007 2.09609 R27 2.88058 0.00014 0.00000 0.00051 0.00051 2.88109 R28 2.08091 0.00002 0.00000 -0.00001 -0.00001 2.08090 R29 2.08671 0.00001 0.00000 -0.00010 -0.00010 2.08661 R30 2.90836 0.00002 0.00000 -0.00122 -0.00122 2.90713 R31 2.29714 -0.00022 0.00000 0.00008 0.00008 2.29723 R32 2.78274 -0.00014 0.00000 0.00050 0.00048 2.78322 R33 2.08939 -0.00000 0.00000 -0.00011 -0.00011 2.08927 R34 2.08394 -0.00000 0.00000 0.00000 0.00000 2.08395 R35 2.92566 -0.00001 0.00000 0.00052 0.00052 2.92618 R36 2.90679 -0.00000 0.00000 -0.00017 -0.00017 2.90661 R37 2.90943 -0.00000 0.00000 -0.00041 -0.00041 2.90902 R38 2.91381 0.00001 0.00000 -0.00001 -0.00001 2.91379 R39 2.08834 -0.00000 0.00000 0.00002 0.00002 2.08836 R40 2.90857 0.00001 0.00000 -0.00003 -0.00003 2.90854 R41 2.90910 -0.00001 0.00000 -0.00009 -0.00009 2.90901 R42 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08985 R43 2.09015 0.00000 0.00000 0.00001 0.00001 2.09016 R44 2.90853 0.00001 0.00000 -0.00006 -0.00006 2.90848 R45 2.08431 0.00001 0.00000 -0.00035 -0.00035 2.08395 R46 2.08725 -0.00001 0.00000 0.00004 0.00004 2.08729 R47 2.90941 -0.00000 0.00000 -0.00000 -0.00000 2.90941 R48 2.08783 0.00000 0.00000 0.00001 0.00001 2.08784 R49 2.90953 -0.00000 0.00000 0.00004 0.00004 2.90957 R50 2.09024 -0.00000 0.00000 0.00001 0.00001 2.09026 R51 2.09036 0.00000 0.00000 0.00001 0.00001 2.09037 R52 2.90905 -0.00000 0.00000 0.00012 0.00012 2.90917 R53 2.07957 -0.00000 0.00000 0.00047 0.00047 2.08004 R54 2.08438 -0.00001 0.00000 -0.00018 -0.00018 2.08421 R55 2.90477 -0.00000 0.00000 0.00011 0.00011 2.90488 R56 2.09041 0.00000 0.00000 0.00006 0.00006 2.09048 R57 2.09033 0.00000 0.00000 0.00002 0.00002 2.09035 R58 2.90858 -0.00000 0.00000 0.00000 0.00000 2.90859 R59 2.08844 -0.00000 0.00000 -0.00001 -0.00001 2.08843 R60 2.08442 0.00002 0.00000 -0.00001 -0.00001 2.08441 R61 2.09047 0.00001 0.00000 -0.00037 -0.00037 2.09010 R62 2.90677 0.00000 0.00000 -0.00009 -0.00009 2.90668 R63 2.91309 0.00001 0.00000 -0.00022 -0.00021 2.91288 R64 2.08749 -0.00000 0.00000 -0.00003 -0.00003 2.08746 R65 2.91077 -0.00001 0.00000 -0.00019 -0.00019 2.91058 R66 2.90856 0.00000 0.00000 -0.00004 -0.00004 2.90853 R67 2.90834 0.00001 0.00000 -0.00002 -0.00002 2.90831 R68 2.93376 -0.00000 0.00000 0.00020 0.00020 2.93396 R69 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08448 R70 2.08501 0.00001 0.00000 0.00002 0.00002 2.08503 R71 2.90697 -0.00001 0.00000 0.00021 0.00021 2.90718 R72 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08984 R73 2.09021 0.00000 0.00000 0.00001 0.00001 2.09022 R74 2.91060 -0.00001 0.00000 -0.00007 -0.00007 2.91052 R75 2.08766 -0.00000 0.00000 -0.00000 -0.00000 2.08766 R76 2.90834 -0.00001 0.00000 0.00002 0.00002 2.90836 R77 2.08966 -0.00000 0.00000 -0.00001 -0.00001 2.08965 R78 2.08984 0.00000 0.00000 0.00001 0.00001 2.08985 R79 2.90879 0.00001 0.00000 0.00005 0.00005 2.90884 R80 2.08980 0.00000 0.00000 0.00002 0.00002 2.08982 R81 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 R82 2.90861 0.00000 0.00000 -0.00006 -0.00006 2.90855 R83 2.09080 0.00000 0.00000 0.00006 0.00006 2.09086 R84 2.08677 0.00001 0.00000 0.00007 0.00007 2.08684 R85 2.90769 0.00001 0.00000 0.00006 0.00006 2.90775 R86 2.08791 -0.00000 0.00000 0.00001 0.00001 2.08792 R87 2.90234 0.00000 0.00000 -0.00036 -0.00037 2.90197 R88 2.08373 0.00002 0.00000 -0.00039 -0.00039 2.08334 R89 2.08228 0.00006 0.00000 0.00127 0.00127 2.08355 R90 2.08586 0.00000 0.00000 0.00004 0.00004 2.08591 R91 2.08288 0.00001 0.00000 0.00008 0.00008 2.08297 R92 2.92316 -0.00002 0.00000 -0.00338 -0.00346 2.91969 R93 2.08302 -0.00000 0.00000 0.00024 0.00024 2.08326 R94 2.08178 -0.00000 0.00000 0.00011 0.00011 2.08189 R95 2.08242 -0.00000 0.00000 0.00010 0.00010 2.08253 R96 2.08340 0.00000 0.00000 -0.00009 -0.00009 2.08331 R97 2.92065 0.00015 0.00000 0.00107 0.00107 2.92172 R98 2.91755 -0.00007 0.00000 -0.00087 -0.00087 2.91668 R99 2.91801 -0.00015 0.00000 -0.00123 -0.00123 2.91678 R100 2.08832 -0.00001 0.00000 -0.00004 -0.00004 2.08829 R101 2.08552 0.00020 0.00000 0.00195 0.00195 2.08747 R102 2.08621 0.00000 0.00000 -0.00032 -0.00032 2.08588 R103 2.08823 0.00000 0.00000 -0.00009 -0.00009 2.08813 R104 2.08615 -0.00004 0.00000 -0.00003 -0.00003 2.08612 R105 2.08611 0.00002 0.00000 -0.00000 -0.00000 2.08611 R106 2.08609 0.00000 0.00000 -0.00164 -0.00164 2.08444 R107 2.08620 -0.00003 0.00000 -0.00063 -0.00063 2.08557 R108 2.08821 0.00001 0.00000 0.00008 0.00008 2.08829 R109 2.68628 -0.00000 0.00000 -0.00052 -0.00051 2.68577 R110 2.68811 -0.00000 0.00000 0.00004 0.00007 2.68818 R111 2.09589 0.00000 0.00000 0.00041 0.00041 2.09629 R112 2.90751 0.00001 0.00000 -0.00153 -0.00152 2.90599 R113 2.07494 -0.00000 0.00000 -0.00004 -0.00004 2.07490 R114 2.09249 -0.00000 0.00000 -0.00017 -0.00017 2.09232 R115 2.07589 0.00001 0.00000 -0.00023 -0.00023 2.07565 R116 2.91156 -0.00001 0.00000 0.00181 0.00179 2.91335 R117 2.08179 -0.00000 0.00000 0.00004 0.00004 2.08182 R118 2.08245 0.00000 0.00000 0.00014 0.00014 2.08259 R119 2.93540 -0.00000 0.00000 -0.00007 -0.00009 2.93531 R120 2.08187 -0.00000 0.00000 0.00007 0.00007 2.08193 R121 2.08222 -0.00000 0.00000 -0.00007 -0.00007 2.08215 A1 1.86051 0.00011 0.00000 0.00106 0.00100 1.86151 A2 1.69048 0.00016 0.00000 0.00285 0.00301 1.69348 A3 1.77833 -0.00027 0.00000 -0.00419 -0.00401 1.77432 A4 2.03444 -0.00051 0.00000 -0.00174 -0.00182 2.03262 A5 2.03401 0.00029 0.00000 0.00127 0.00122 2.03523 A6 1.99999 0.00021 0.00000 0.00065 0.00061 2.00061 A7 2.45374 -0.00005 0.00000 0.00705 0.00726 2.46100 A8 2.30651 -0.00003 0.00000 -0.00936 -0.00970 2.29681 A9 1.55985 0.00006 0.00000 0.00301 0.00343 1.56328 A10 1.67470 -0.00003 0.00000 0.00597 0.00576 1.68046 A11 1.62695 -0.00007 0.00000 -0.02326 -0.02274 1.60422 A12 1.55435 -0.00001 0.00000 0.00760 0.00776 1.56211 A13 1.93780 -0.00011 0.00000 -0.03364 -0.03360 1.90421 A14 2.40013 0.00006 0.00000 0.04360 0.04342 2.44355 A15 1.56287 0.00001 0.00000 0.01533 0.01548 1.57835 A16 1.47283 0.00004 0.00000 0.00119 0.00112 1.47396 A17 1.93453 0.00005 0.00000 -0.00695 -0.00704 1.92750 A18 2.16816 -0.00004 0.00000 -0.00085 -0.00153 2.16663 A19 1.61458 0.00001 0.00000 -0.00756 -0.00804 1.60654 A20 2.46071 0.00004 0.00000 0.02379 0.02338 2.48409 A21 1.84927 0.00004 0.00000 0.00200 0.00203 1.85131 A22 1.81244 0.00002 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0.00001 0.00000 0.00319 0.00319 -1.05728 D312 1.05189 -0.00000 0.00000 -0.00006 -0.00006 1.05183 D313 -3.14084 0.00000 0.00000 0.00034 0.00034 -3.14050 D314 -1.04151 0.00000 0.00000 0.00020 0.00020 -1.04131 D315 -3.11564 -0.00000 0.00000 0.00001 0.00001 -3.11564 D316 -1.02519 -0.00000 0.00000 0.00041 0.00041 -1.02478 D317 1.07414 -0.00000 0.00000 0.00027 0.00027 1.07441 D318 -1.05926 -0.00000 0.00000 0.00009 0.00008 -1.05918 D319 1.03119 0.00000 0.00000 0.00049 0.00049 1.03168 D320 3.13052 0.00000 0.00000 0.00035 0.00035 3.13087 D321 1.06521 0.00000 0.00000 -0.00012 -0.00012 1.06508 D322 3.12331 -0.00000 0.00000 -0.00010 -0.00010 3.12321 D323 -1.04570 0.00000 0.00000 -0.00014 -0.00014 -1.04584 D324 -3.12710 0.00000 0.00000 0.00058 0.00058 -3.12651 D325 -1.06899 0.00000 0.00000 0.00060 0.00061 -1.06839 D326 1.04518 0.00000 0.00000 0.00057 0.00057 1.04575 D327 -1.02819 0.00000 0.00000 0.00047 0.00047 -1.02772 D328 1.02991 0.00000 0.00000 0.00049 0.00049 1.03040 D329 -3.13910 0.00000 0.00000 0.00046 0.00046 -3.13864 D330 -1.05065 -0.00000 0.00000 -0.00055 -0.00055 -1.05120 D331 1.04266 -0.00000 0.00000 -0.00084 -0.00084 1.04182 D332 3.13180 -0.00000 0.00000 -0.00048 -0.00048 3.13131 D333 3.12209 -0.00000 0.00000 -0.00053 -0.00053 3.12156 D334 -1.06779 0.00000 0.00000 -0.00082 -0.00082 -1.06861 D335 1.02135 -0.00000 0.00000 -0.00046 -0.00046 1.02089 D336 1.06465 -0.00000 0.00000 -0.00045 -0.00045 1.06420 D337 -3.12523 0.00000 0.00000 -0.00074 -0.00074 -3.12597 D338 -1.03609 0.00000 0.00000 -0.00039 -0.00039 -1.03648 D339 1.05132 -0.00000 0.00000 -0.00009 -0.00009 1.05123 D340 -1.03890 -0.00000 0.00000 -0.00019 -0.00019 -1.03909 D341 -3.13106 -0.00000 0.00000 -0.00014 -0.00014 -3.13120 D342 -3.12110 -0.00000 0.00000 -0.00018 -0.00018 -3.12128 D343 1.07186 -0.00000 0.00000 -0.00028 -0.00028 1.07159 D344 -1.02030 -0.00000 0.00000 -0.00023 -0.00023 -1.02053 D345 -1.06391 0.00000 0.00000 -0.00009 -0.00009 -1.06400 D346 3.12905 0.00000 0.00000 -0.00019 -0.00019 3.12886 D347 1.03689 0.00000 0.00000 -0.00014 -0.00014 1.03675 D348 -1.04845 0.00000 0.00000 0.00061 0.00061 -1.04784 D349 1.04377 -0.00000 0.00000 0.00030 0.00030 1.04407 D350 3.14071 -0.00000 0.00000 0.00025 0.00025 3.14096 D351 3.12181 0.00000 0.00000 0.00057 0.00057 3.12239 D352 -1.06916 -0.00000 0.00000 0.00027 0.00027 -1.06889 D353 1.02779 -0.00000 0.00000 0.00021 0.00021 1.02800 D354 1.05811 -0.00000 0.00000 0.00048 0.00048 1.05859 D355 -3.13286 -0.00001 0.00000 0.00017 0.00017 -3.13269 D356 -1.03591 -0.00000 0.00000 0.00012 0.00012 -1.03579 D357 0.57552 -0.00000 0.00000 0.00392 0.00391 0.57944 D358 -1.48583 0.00002 0.00000 0.00566 0.00566 -1.48018 D359 2.68877 0.00003 0.00000 0.00516 0.00516 2.69393 D360 2.69933 -0.00003 0.00000 -0.00067 -0.00068 2.69865 D361 0.63797 -0.00000 0.00000 0.00106 0.00106 0.63903 D362 -1.47061 0.00000 0.00000 0.00057 0.00057 -1.47005 D363 -1.44619 -0.00007 0.00000 -0.00402 -0.00403 -1.45022 D364 2.77564 -0.00005 0.00000 -0.00228 -0.00228 2.77336 D365 0.66706 -0.00004 0.00000 -0.00278 -0.00278 0.66427 D366 -0.30491 -0.00000 0.00000 -0.04775 -0.04772 -0.35263 D367 -2.43000 -0.00001 0.00000 -0.04819 -0.04814 -2.47814 D368 1.73513 -0.00001 0.00000 -0.04982 -0.04986 1.68527 D369 1.77549 -0.00001 0.00000 -0.05236 -0.05239 1.72310 D370 -0.34960 -0.00001 0.00000 -0.05279 -0.05281 -0.40241 D371 -2.46766 -0.00001 0.00000 -0.05443 -0.05452 -2.52218 D372 -2.41166 -0.00001 0.00000 -0.05331 -0.05324 -2.46490 D373 1.74644 -0.00002 0.00000 -0.05374 -0.05366 1.69278 D374 -0.37162 -0.00002 0.00000 -0.05538 -0.05538 -0.42700 D375 3.13809 0.00003 0.00000 0.01392 0.01372 -3.13138 D376 -1.05039 0.00001 0.00000 0.01265 0.01244 -1.03795 D377 1.04370 -0.00000 0.00000 0.01121 0.01100 1.05469 D378 1.05156 -0.00010 0.00000 -0.00086 -0.00033 1.05123 D379 -3.13692 -0.00011 0.00000 -0.00214 -0.00161 -3.13852 D380 -1.04282 -0.00012 0.00000 -0.00358 -0.00305 -1.04588 D381 -1.05715 0.00014 0.00000 0.01492 0.01460 -1.04255 D382 1.03755 0.00012 0.00000 0.01365 0.01333 1.05088 D383 3.13164 0.00011 0.00000 0.01221 0.01188 -3.13966 D384 -3.13349 -0.00004 0.00000 -0.00696 -0.00643 -3.13992 D385 -1.04023 -0.00004 0.00000 -0.00693 -0.00639 -1.04663 D386 1.05612 -0.00004 0.00000 -0.00610 -0.00556 1.05056 D387 -1.05577 -0.00007 0.00000 0.00379 0.00364 -1.05213 D388 1.03749 -0.00008 0.00000 0.00382 0.00367 1.04116 D389 3.13384 -0.00008 0.00000 0.00465 0.00450 3.13835 D390 1.04824 0.00012 0.00000 0.00398 0.00360 1.05183 D391 3.14149 0.00011 0.00000 0.00402 0.00363 -3.13806 D392 -1.04534 0.00011 0.00000 0.00485 0.00446 -1.04088 D393 -1.06092 0.00005 0.00000 0.00167 0.00129 -1.05964 D394 1.03563 0.00004 0.00000 0.00274 0.00236 1.03799 D395 3.12889 0.00004 0.00000 0.00355 0.00316 3.13205 D396 -3.13949 0.00004 0.00000 0.00108 0.00088 -3.13861 D397 -1.04293 0.00004 0.00000 0.00215 0.00195 -1.04098 D398 1.05032 0.00003 0.00000 0.00296 0.00276 1.05308 D399 1.03996 -0.00006 0.00000 -0.00558 -0.00499 1.03497 D400 3.13652 -0.00006 0.00000 -0.00451 -0.00392 3.13260 D401 -1.05341 -0.00006 0.00000 -0.00370 -0.00312 -1.05653 D402 -1.62770 -0.00000 0.00000 -0.03209 -0.03214 -1.65984 D403 2.57765 -0.00000 0.00000 -0.03099 -0.03105 2.54661 D404 0.43703 -0.00001 0.00000 -0.03166 -0.03170 0.40532 D405 1.36057 0.00000 0.00000 -0.00972 -0.00969 1.35088 D406 -0.71726 0.00000 0.00000 -0.00862 -0.00860 -0.72586 D407 -2.85789 -0.00000 0.00000 -0.00929 -0.00926 -2.86714 D408 1.61787 0.00001 0.00000 0.01569 0.01563 1.63350 D409 -0.43761 0.00001 0.00000 0.01639 0.01633 -0.42128 D410 -2.57907 0.00001 0.00000 0.01522 0.01513 -2.56394 D411 -1.38218 0.00000 0.00000 -0.00606 -0.00603 -1.38821 D412 2.84553 0.00000 0.00000 -0.00535 -0.00533 2.84020 D413 0.70407 0.00000 0.00000 -0.00653 -0.00653 0.69754 D414 2.55209 0.00000 0.00000 0.02111 0.02111 2.57320 D415 -1.63799 0.00000 0.00000 0.02155 0.02156 -1.61643 D416 0.43002 0.00001 0.00000 0.01964 0.01964 0.44966 D417 0.49440 0.00000 0.00000 0.02188 0.02187 0.51627 D418 2.58750 0.00000 0.00000 0.02231 0.02232 2.60982 D419 -1.62767 0.00001 0.00000 0.02040 0.02040 -1.60726 D420 -1.67488 0.00000 0.00000 0.02144 0.02142 -1.65346 D421 0.41822 0.00000 0.00000 0.02187 0.02187 0.44009 D422 2.48624 0.00000 0.00000 0.01996 0.01995 2.50619 D423 -0.39940 0.00000 0.00000 0.01820 0.01819 -0.38121 D424 -2.51916 0.00000 0.00000 0.02048 0.02049 -2.49868 D425 1.67303 0.00000 0.00000 0.02070 0.02069 1.69372 D426 1.66406 0.00000 0.00000 0.01771 0.01769 1.68175 D427 -0.45570 0.00000 0.00000 0.01999 0.01999 -0.43571 D428 -2.54670 0.00001 0.00000 0.02021 0.02019 -2.52650 D429 -2.46351 0.00000 0.00000 0.01724 0.01722 -2.44629 D430 1.69992 0.00001 0.00000 0.01951 0.01952 1.71943 D431 -0.39108 0.00001 0.00000 0.01973 0.01972 -0.37135 D432 -0.01777 -0.00000 0.00000 -0.02235 -0.02233 -0.04011 D433 2.08714 -0.00000 0.00000 -0.02474 -0.02474 2.06240 D434 -2.08955 -0.00000 0.00000 -0.02558 -0.02556 -2.11511 D435 -2.12610 -0.00000 0.00000 -0.02428 -0.02426 -2.15036 D436 -0.02118 -0.00000 0.00000 -0.02667 -0.02667 -0.04785 D437 2.08531 -0.00000 0.00000 -0.02751 -0.02749 2.05782 D438 2.04716 -0.00000 0.00000 -0.02511 -0.02511 2.02205 D439 -2.13112 -0.00000 0.00000 -0.02750 -0.02752 -2.15864 D440 -0.02462 -0.00000 0.00000 -0.02834 -0.02834 -0.05296 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.833909 0.001800 NO RMS Displacement 0.109735 0.001200 NO Predicted change in Energy=-3.078480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.438432 1.159616 0.666892 2 1 0 0.888450 0.049361 0.044969 3 8 0 -0.808703 0.967609 0.906237 4 3 0 -2.091593 -0.310590 0.165944 5 8 0 -0.610585 -1.346607 -0.572998 6 6 0 0.575345 -1.312293 -0.124927 7 8 0 -3.469868 -1.581276 -0.863996 8 8 0 -2.654856 -1.130681 1.963725 9 6 0 -4.770983 -1.844158 -0.340288 10 1 0 -5.529915 -1.305024 -0.939687 11 1 0 -4.789090 -1.453811 0.687152 12 6 0 -3.126639 -2.633886 -1.758369 13 1 0 -3.609867 -2.466194 -2.744270 14 1 0 -2.034690 -2.611656 -1.871304 15 6 0 -2.310255 -0.426601 3.162257 16 1 0 -2.064935 0.604834 2.876161 17 1 0 -3.172412 -0.437665 3.860035 18 6 0 -2.243939 -2.506720 2.064153 19 1 0 -1.608669 -2.722625 1.191008 20 1 0 -3.136125 -3.155950 2.022458 21 6 0 1.349587 1.097577 1.829653 22 6 0 2.046636 0.941667 2.813318 23 6 0 0.416774 3.631446 0.253971 24 1 0 1.014862 3.792946 1.169695 25 1 0 -0.644566 3.609699 0.552644 26 6 0 0.786244 2.263320 -0.370108 27 6 0 0.671118 4.768173 -0.750495 28 1 0 0.399433 5.733524 -0.286210 29 6 0 2.160305 4.781999 -1.139160 30 1 0 2.782759 4.964406 -0.243447 31 1 0 2.361248 5.605214 -1.850018 32 6 0 2.273978 2.298659 -0.763943 33 1 0 2.566344 1.333267 -1.209665 34 1 0 2.898136 2.440749 0.136201 35 6 0 2.535681 3.430988 -1.773736 36 1 0 3.605993 3.434383 -2.047756 37 6 0 1.680424 3.201035 -3.033204 38 1 0 1.877656 3.996385 -3.776180 39 1 0 1.954599 2.238759 -3.504883 40 6 0 -0.070562 2.062083 -1.636157 41 1 0 -1.132249 2.035369 -1.346892 42 1 0 0.162551 1.082661 -2.086507 43 6 0 -0.185279 4.539939 -2.009143 44 1 0 -1.258497 4.542729 -1.740919 45 1 0 -0.026073 5.362502 -2.731393 46 6 0 0.190231 3.190439 -2.646987 47 1 0 -0.426010 3.023159 -3.548992 48 6 0 3.097701 -1.525514 -0.295502 49 1 0 3.230187 -0.431554 -0.246925 50 1 0 3.107074 -1.893381 0.747519 51 6 0 4.251166 -2.161847 -1.089545 52 1 0 5.212696 -1.897291 -0.614475 53 6 0 1.743528 -1.863841 -0.949534 54 6 0 1.732754 -1.364149 -2.405128 55 1 0 1.831619 -0.265653 -2.421749 56 1 0 0.761252 -1.607939 -2.867872 57 6 0 4.226305 -1.632841 -2.535848 58 1 0 5.066679 -2.063188 -3.111673 59 1 0 4.357858 -0.534597 -2.538162 60 6 0 2.885985 -2.002249 -3.198604 61 1 0 2.869182 -1.623558 -4.236279 62 6 0 2.719946 -3.532294 -3.204058 63 1 0 1.766565 -3.806671 -3.692484 64 1 0 3.533333 -4.001894 -3.787922 65 6 0 4.082784 -3.691706 -1.098959 66 1 0 4.115925 -4.081448 -0.064560 67 1 0 4.915980 -4.163379 -1.652396 68 6 0 1.588349 -3.408554 -0.966870 69 1 0 1.577052 -3.790102 0.071635 70 1 0 0.616078 -3.668170 -1.421606 71 6 0 2.739612 -4.055558 -1.756570 72 1 0 2.610025 -5.152811 -1.755645 73 1 0 0.719948 -1.524767 0.969228 74 6 0 -1.119935 -1.189081 3.733396 75 6 0 -1.487306 -2.641656 3.396796 76 6 0 -4.976898 -3.378341 -0.426956 77 6 0 -3.676084 -3.890838 -1.084498 78 1 0 -5.855833 -3.617191 -1.048040 79 1 0 -5.141451 -3.829304 0.564643 80 1 0 -3.848615 -4.716139 -1.794127 81 1 0 -2.963293 -4.240005 -0.319395 82 1 0 -0.978248 -1.016203 4.812952 83 1 0 -0.201688 -0.881147 3.206473 84 1 0 -2.146959 -3.060420 4.176477 85 1 0 -0.607531 -3.299890 3.309062 86 6 0 2.862504 0.658439 4.006351 87 6 0 3.304651 -0.822385 3.960313 88 1 0 3.911603 -1.068843 4.850289 89 1 0 2.424531 -1.489668 3.941487 90 1 0 3.908262 -1.025593 3.058793 91 6 0 4.095929 1.586020 4.028060 92 1 0 4.713244 1.377040 4.920394 93 1 0 4.719009 1.432257 3.129849 94 1 0 3.789567 2.646166 4.057623 95 6 0 2.023847 0.914625 5.276545 96 1 0 1.696091 1.966697 5.325700 97 1 0 1.126049 0.272917 5.290107 98 1 0 2.625598 0.695018 6.177025 99 8 0 -3.380647 1.189685 -0.371580 100 6 0 -4.074807 1.405320 -1.592887 101 1 0 -3.489294 2.099900 -2.229522 102 6 0 -3.607039 2.348478 0.421842 103 1 0 -2.931432 3.159502 0.087611 104 1 0 -3.360989 2.099325 1.462919 105 6 0 -5.414188 2.036365 -1.177415 106 1 0 -5.782788 2.747283 -1.933965 107 1 0 -6.181345 1.256120 -1.046185 108 6 0 -5.084682 2.715721 0.180024 109 1 0 -5.227144 3.807844 0.152786 110 1 0 -5.723823 2.315116 0.983166 111 1 0 -4.159177 0.436156 -2.101990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0715059 0.0613934 0.0546525 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6635.6719109012 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6635.4098050126 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71012 LenP2D= 175426. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.01D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999845 -0.004725 0.005367 -0.016082 Ang= -2.02 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105779532. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 5921. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 4063 3244. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 5921. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 5198 1219. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79185229 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71012 LenP2D= 175426. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000440852 -0.001174370 0.000349319 2 1 0.000005586 0.000430457 0.000142382 3 8 0.000376010 0.000366502 0.000135687 4 3 0.000027187 -0.000160625 -0.000247301 5 8 -0.000211058 -0.000069821 0.000001378 6 6 0.000148019 -0.000279914 -0.000071030 7 8 -0.000176657 0.000209359 -0.000021130 8 8 0.000079998 -0.000017257 -0.000169769 9 6 -0.000059936 0.000065572 -0.000106262 10 1 0.000013664 -0.000006256 -0.000016569 11 1 -0.000037330 0.000019259 -0.000002939 12 6 0.000138990 -0.000053259 0.000140001 13 1 0.000026823 -0.000012474 -0.000018846 14 1 0.000093805 0.000033839 0.000109258 15 6 -0.000016712 -0.000076838 0.000096464 16 1 -0.000086747 0.000022399 0.000018626 17 1 0.000058885 -0.000040938 0.000004624 18 6 -0.000026580 0.000011870 0.000103618 19 1 -0.000007559 -0.000038156 -0.000065657 20 1 0.000025785 0.000001058 0.000033947 21 6 -0.000322168 0.000334171 -0.000174396 22 6 -0.000554623 0.001755201 -0.000433550 23 6 -0.000011140 -0.000008191 0.000045146 24 1 0.000024589 0.000007735 -0.000007995 25 1 -0.000042077 0.000000015 -0.000027945 26 6 -0.000256014 -0.000092034 -0.000058708 27 6 0.000000570 -0.000017837 -0.000007384 28 1 0.000000490 0.000000907 0.000000554 29 6 0.000001034 -0.000000993 -0.000004444 30 1 0.000002770 -0.000002369 0.000002826 31 1 -0.000003233 0.000002220 -0.000000088 32 6 -0.000035884 0.000008172 0.000027695 33 1 0.000007754 -0.000052194 -0.000023082 34 1 0.000013904 -0.000025549 0.000001055 35 6 -0.000008881 -0.000007749 -0.000007379 36 1 -0.000002845 0.000008367 0.000000061 37 6 -0.000007305 0.000002205 -0.000002867 38 1 0.000001992 0.000005079 0.000000176 39 1 0.000005448 -0.000006857 0.000003552 40 6 0.000054069 -0.000022670 -0.000017147 41 1 -0.000021180 -0.000000798 0.000027803 42 1 -0.000022878 0.000046444 -0.000037347 43 6 -0.000010512 0.000000498 0.000003604 44 1 0.000018153 -0.000003722 0.000015170 45 1 0.000005628 -0.000000587 -0.000004127 46 6 -0.000006950 -0.000003031 0.000007106 47 1 0.000000042 0.000000554 -0.000001418 48 6 -0.000009495 0.000009352 -0.000076934 49 1 -0.000008483 0.000071522 -0.000019699 50 1 -0.000033429 -0.000025778 -0.000042604 51 6 -0.000003569 -0.000031580 -0.000007733 52 1 0.000002209 -0.000012099 -0.000011409 53 6 0.000010688 0.000109444 -0.000021410 54 6 -0.000002722 0.000005144 0.000011983 55 1 0.000010558 0.000032101 0.000011965 56 1 0.000046658 -0.000089591 -0.000013970 57 6 -0.000007277 0.000012070 0.000013851 58 1 -0.000001339 -0.000000195 0.000007126 59 1 0.000000448 0.000003506 0.000003644 60 6 -0.000006115 0.000000865 -0.000007185 61 1 0.000001085 0.000002550 0.000004437 62 6 -0.000010351 0.000016187 -0.000006052 63 1 -0.000003594 -0.000000181 0.000001216 64 1 0.000000050 0.000000068 0.000000719 65 6 -0.000000060 -0.000005619 0.000006911 66 1 0.000000689 -0.000002128 0.000001590 67 1 -0.000001210 0.000005776 0.000002485 68 6 -0.000015636 -0.000013327 0.000005217 69 1 0.000001616 -0.000002762 0.000006207 70 1 0.000041577 0.000019720 0.000002136 71 6 -0.000000796 -0.000002603 -0.000004011 72 1 -0.000000753 0.000001184 0.000003351 73 1 0.000012457 0.000027264 0.000011440 74 6 0.000108583 0.000084174 -0.000192515 75 6 -0.000098513 0.000050895 -0.000022505 76 6 0.000013100 -0.000088724 0.000000030 77 6 -0.000044410 0.000027198 0.000033619 78 1 0.000004344 -0.000006307 0.000030432 79 1 0.000000729 -0.000048617 -0.000033039 80 1 -0.000016136 -0.000020097 0.000021099 81 1 -0.000005844 0.000002822 0.000000470 82 1 -0.000022737 0.000094571 -0.000008652 83 1 -0.000213213 -0.000210538 0.000256703 84 1 0.000042995 -0.000021042 -0.000014841 85 1 -0.000035770 -0.000039793 0.000005950 86 6 0.000324065 -0.002342793 -0.000700381 87 6 -0.000254103 -0.000462203 -0.000115015 88 1 0.000021202 -0.000172994 -0.000083571 89 1 0.000431056 -0.000293103 0.000024869 90 1 -0.000060103 -0.000146907 0.000051258 91 6 0.001191832 0.001032860 0.001265296 92 1 0.000060239 -0.000028422 0.000069334 93 1 0.000257058 -0.000095759 0.000078655 94 1 -0.000064868 0.000152533 0.000030389 95 6 -0.001011238 0.001620448 -0.000310770 96 1 -0.000129332 -0.000417732 0.000068266 97 1 0.000095303 -0.000075129 -0.000223812 98 1 -0.000192378 0.000018768 -0.000072505 99 8 -0.000132415 0.000252398 0.000187357 100 6 0.000024968 -0.000040623 -0.000000655 101 1 0.000006679 -0.000002490 -0.000006125 102 6 0.000034475 -0.000061463 0.000024851 103 1 0.000016052 0.000004580 -0.000013827 104 1 0.000008925 -0.000012023 0.000006145 105 6 0.000007808 -0.000043977 0.000013433 106 1 0.000000638 -0.000010388 -0.000003208 107 1 0.000004891 0.000002186 0.000000607 108 6 -0.000002868 -0.000004248 0.000034277 109 1 -0.000004190 -0.000002877 -0.000005294 110 1 0.000000647 0.000017449 0.000008864 111 1 -0.000034455 -0.000000920 -0.000031131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342793 RMS 0.000257081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003263129 RMS 0.000208248 Search for a saddle point. Step number 14 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02011 -0.00019 0.00015 0.00020 0.00071 Eigenvalues --- 0.00080 0.00094 0.00160 0.00220 0.00265 Eigenvalues --- 0.00319 0.00359 0.00378 0.00385 0.00405 Eigenvalues --- 0.00424 0.00500 0.00524 0.00576 0.00621 Eigenvalues --- 0.00633 0.00764 0.00839 0.00877 0.00895 Eigenvalues --- 0.00907 0.00924 0.00941 0.00984 0.01014 Eigenvalues --- 0.01040 0.01069 0.01079 0.01081 0.01085 Eigenvalues --- 0.01123 0.01289 0.01403 0.01502 0.01644 Eigenvalues --- 0.01954 0.02031 0.02074 0.02099 0.02128 Eigenvalues --- 0.02146 0.02159 0.02177 0.02271 0.02425 Eigenvalues --- 0.02551 0.02802 0.02896 0.03157 0.03158 Eigenvalues --- 0.03230 0.03310 0.03348 0.03423 0.03438 Eigenvalues --- 0.03539 0.03598 0.03659 0.03695 0.03814 Eigenvalues --- 0.03836 0.03844 0.03847 0.03863 0.03876 Eigenvalues --- 0.03893 0.03926 0.03959 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04021 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04358 0.04400 Eigenvalues --- 0.04436 0.04475 0.04502 0.04509 0.04515 Eigenvalues --- 0.04519 0.04548 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04718 0.04922 Eigenvalues --- 0.05053 0.05072 0.05107 0.05137 0.05162 Eigenvalues --- 0.05177 0.05224 0.05269 0.05328 0.05405 Eigenvalues --- 0.05443 0.05611 0.05627 0.05798 0.05824 Eigenvalues --- 0.05896 0.05984 0.05997 0.06002 0.06008 Eigenvalues --- 0.06060 0.06066 0.06086 0.06112 0.06208 Eigenvalues --- 0.06257 0.06267 0.06294 0.06396 0.06680 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06989 0.07013 0.07018 0.07077 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07708 0.07723 0.07741 0.07752 Eigenvalues --- 0.07788 0.07872 0.07907 0.07908 0.07971 Eigenvalues --- 0.07984 0.08066 0.08096 0.08136 0.08145 Eigenvalues --- 0.08163 0.08233 0.08254 0.08289 0.08318 Eigenvalues --- 0.08390 0.08492 0.08670 0.08782 0.08922 Eigenvalues --- 0.09016 0.09024 0.09181 0.09292 0.09381 Eigenvalues --- 0.09397 0.09834 0.09861 0.10015 0.10089 Eigenvalues --- 0.10179 0.10280 0.10406 0.11216 0.11463 Eigenvalues --- 0.12125 0.12128 0.12328 0.12685 0.14101 Eigenvalues --- 0.14293 0.14862 0.14871 0.15501 0.15999 Eigenvalues --- 0.17056 0.17221 0.17365 0.17453 0.17595 Eigenvalues --- 0.17781 0.18282 0.18932 0.19608 0.20673 Eigenvalues --- 0.20795 0.20935 0.21001 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22670 0.22761 0.22940 0.23201 0.23277 Eigenvalues --- 0.24207 0.24353 0.24458 0.24477 0.24525 Eigenvalues --- 0.24572 0.24590 0.24651 0.24867 0.24923 Eigenvalues --- 0.26081 0.26800 0.26847 0.26902 0.26953 Eigenvalues --- 0.27123 0.27155 0.27556 0.27584 0.27781 Eigenvalues --- 0.27914 0.27986 0.28164 0.28222 0.28860 Eigenvalues --- 0.29246 0.29405 0.29825 0.30085 0.30302 Eigenvalues --- 0.30489 0.30744 0.30841 0.31211 0.31341 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32518 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33264 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33441 Eigenvalues --- 0.33487 0.33498 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33813 0.33819 0.33860 Eigenvalues --- 0.33880 0.33915 0.33936 0.34011 0.34096 Eigenvalues --- 0.34311 0.34495 0.34721 0.34835 0.35103 Eigenvalues --- 0.35194 0.35339 0.35409 0.35680 0.51571 Eigenvalues --- 0.62410 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 D62 R7 D66 1 -0.56146 0.55549 -0.12250 -0.12129 0.11834 D73 D65 D75 D23 D63 1 0.11774 -0.11698 -0.11546 -0.11304 0.11282 RFO step: Lambda0=1.272421263D-05 Lambda=-4.76602431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10178514 RMS(Int)= 0.00740695 Iteration 2 RMS(Cart)= 0.02643995 RMS(Int)= 0.00045853 Iteration 3 RMS(Cart)= 0.00074275 RMS(Int)= 0.00030730 Iteration 4 RMS(Cart)= 0.00000336 RMS(Int)= 0.00030730 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55076 0.00023 0.00000 -0.01596 -0.01585 2.53491 R2 2.42703 -0.00005 0.00000 0.00298 0.00308 2.43011 R3 2.79403 0.00031 0.00000 -0.00038 -0.00039 2.79364 R4 2.93638 0.00002 0.00000 0.00160 0.00160 2.93799 R5 2.65975 -0.00019 0.00000 0.01574 0.01578 2.67554 R6 3.69712 0.00016 0.00000 -0.00923 -0.00923 3.68789 R7 3.68993 -0.00005 0.00000 0.01235 0.01225 3.70218 R8 4.04201 0.00016 0.00000 0.01631 0.01631 4.05832 R9 3.88284 -0.00007 0.00000 0.00297 0.00297 3.88581 R10 3.87344 0.00001 0.00000 -0.01312 -0.01312 3.86032 R11 2.39658 0.00013 0.00000 -0.00275 -0.00281 2.39377 R12 4.35623 0.00001 0.00000 -0.00466 -0.00467 4.35156 R13 2.89618 -0.00002 0.00000 -0.00107 -0.00107 2.89511 R14 2.12393 -0.00000 0.00000 -0.00043 -0.00043 2.12350 R15 2.69660 0.00007 0.00000 0.00124 0.00123 2.69784 R16 2.68959 0.00010 0.00000 0.00021 0.00020 2.68979 R17 2.70631 -0.00015 0.00000 0.00133 0.00136 2.70767 R18 2.72043 -0.00009 0.00000 0.00071 0.00073 2.72116 R19 2.09233 -0.00002 0.00000 -0.00023 -0.00023 2.09210 R20 2.07726 -0.00000 0.00000 0.00021 0.00021 2.07747 R21 2.92976 -0.00011 0.00000 -0.00027 -0.00029 2.92948 R22 2.09890 -0.00003 0.00000 0.00010 0.00010 2.09900 R23 2.07492 0.00006 0.00000 0.00038 0.00036 2.07528 R24 2.88820 0.00001 0.00000 -0.00103 -0.00102 2.88719 R25 2.07517 -0.00003 0.00000 0.00001 0.00001 2.07517 R26 2.09609 -0.00005 0.00000 -0.00033 -0.00033 2.09576 R27 2.88109 -0.00012 0.00000 0.00052 0.00052 2.88162 R28 2.08090 -0.00006 0.00000 0.00012 0.00012 2.08102 R29 2.08661 -0.00002 0.00000 -0.00003 -0.00003 2.08659 R30 2.90713 -0.00002 0.00000 -0.00184 -0.00186 2.90527 R31 2.29723 0.00042 0.00000 -0.00012 -0.00012 2.29711 R32 2.78322 0.00010 0.00000 -0.00060 -0.00059 2.78263 R33 2.08927 0.00002 0.00000 0.00011 0.00011 2.08938 R34 2.08395 0.00005 0.00000 0.00004 0.00004 2.08398 R35 2.92618 0.00002 0.00000 -0.00052 -0.00052 2.92565 R36 2.90661 0.00000 0.00000 0.00009 0.00009 2.90670 R37 2.90902 -0.00000 0.00000 0.00031 0.00031 2.90932 R38 2.91379 -0.00002 0.00000 -0.00014 -0.00014 2.91365 R39 2.08836 -0.00000 0.00000 0.00001 0.00001 2.08837 R40 2.90854 -0.00002 0.00000 0.00002 0.00002 2.90857 R41 2.90901 0.00001 0.00000 0.00009 0.00009 2.90910 R42 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 R43 2.09016 -0.00000 0.00000 0.00001 0.00001 2.09017 R44 2.90848 -0.00001 0.00000 0.00007 0.00007 2.90855 R45 2.08395 -0.00005 0.00000 0.00015 0.00015 2.08410 R46 2.08729 0.00001 0.00000 -0.00005 -0.00005 2.08724 R47 2.90941 -0.00000 0.00000 0.00006 0.00006 2.90947 R48 2.08784 -0.00000 0.00000 0.00001 0.00001 2.08785 R49 2.90957 -0.00000 0.00000 -0.00007 -0.00007 2.90949 R50 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09025 R51 2.09037 -0.00000 0.00000 -0.00001 -0.00001 2.09036 R52 2.90917 -0.00001 0.00000 -0.00017 -0.00017 2.90900 R53 2.08004 0.00001 0.00000 -0.00036 -0.00036 2.07969 R54 2.08421 0.00002 0.00000 0.00010 0.00010 2.08431 R55 2.90488 0.00002 0.00000 -0.00009 -0.00009 2.90479 R56 2.09048 -0.00002 0.00000 -0.00009 -0.00009 2.09038 R57 2.09035 -0.00000 0.00000 -0.00001 -0.00001 2.09034 R58 2.90859 0.00001 0.00000 0.00007 0.00007 2.90865 R59 2.08843 -0.00000 0.00000 0.00003 0.00003 2.08845 R60 2.08441 -0.00007 0.00000 -0.00018 -0.00018 2.08423 R61 2.09010 0.00003 0.00000 -0.00034 -0.00034 2.08976 R62 2.90668 0.00001 0.00000 0.00003 0.00003 2.90671 R63 2.91288 -0.00002 0.00000 0.00048 0.00048 2.91336 R64 2.08746 0.00001 0.00000 0.00006 0.00006 2.08752 R65 2.91058 0.00002 0.00000 0.00013 0.00013 2.91071 R66 2.90853 -0.00000 0.00000 0.00005 0.00005 2.90857 R67 2.90831 0.00003 0.00000 -0.00007 -0.00007 2.90824 R68 2.93396 0.00001 0.00000 -0.00003 -0.00003 2.93393 R69 2.08448 -0.00003 0.00000 -0.00015 -0.00015 2.08434 R70 2.08503 -0.00007 0.00000 -0.00014 -0.00014 2.08489 R71 2.90718 -0.00002 0.00000 -0.00010 -0.00010 2.90709 R72 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 R73 2.09022 -0.00000 0.00000 -0.00001 -0.00001 2.09021 R74 2.91052 0.00000 0.00000 0.00005 0.00005 2.91057 R75 2.08766 0.00000 0.00000 -0.00000 -0.00000 2.08766 R76 2.90836 -0.00000 0.00000 0.00000 0.00000 2.90836 R77 2.08965 0.00000 0.00000 0.00002 0.00002 2.08967 R78 2.08985 0.00000 0.00000 -0.00002 -0.00002 2.08983 R79 2.90884 -0.00000 0.00000 -0.00006 -0.00006 2.90878 R80 2.08982 -0.00000 0.00000 -0.00003 -0.00003 2.08979 R81 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 R82 2.90855 -0.00000 0.00000 0.00009 0.00009 2.90864 R83 2.09086 -0.00001 0.00000 -0.00009 -0.00009 2.09077 R84 2.08684 -0.00003 0.00000 -0.00003 -0.00003 2.08681 R85 2.90775 -0.00001 0.00000 -0.00000 -0.00000 2.90775 R86 2.08792 0.00000 0.00000 -0.00002 -0.00002 2.08790 R87 2.90197 0.00003 0.00000 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0.00013 0.00000 0.01843 0.01843 0.68270 D366 -0.35263 -0.00001 0.00000 -0.03088 -0.03089 -0.38352 D367 -2.47814 -0.00000 0.00000 -0.03178 -0.03177 -2.50991 D368 1.68527 -0.00001 0.00000 -0.03344 -0.03347 1.65180 D369 1.72310 -0.00000 0.00000 -0.03375 -0.03377 1.68933 D370 -0.40241 0.00000 0.00000 -0.03465 -0.03465 -0.43706 D371 -2.52218 -0.00000 0.00000 -0.03631 -0.03635 -2.55853 D372 -2.46490 0.00001 0.00000 -0.03331 -0.03330 -2.49820 D373 1.69278 0.00002 0.00000 -0.03421 -0.03418 1.65860 D374 -0.42700 0.00002 0.00000 -0.03587 -0.03588 -0.46287 D375 -3.13138 0.00002 0.00000 -0.00719 -0.00656 -3.13794 D376 -1.03795 0.00007 0.00000 -0.00594 -0.00531 -1.04327 D377 1.05469 0.00008 0.00000 -0.00577 -0.00514 1.04956 D378 1.05123 0.00049 0.00000 0.01273 0.01180 1.06303 D379 -3.13852 0.00054 0.00000 0.01398 0.01304 -3.12548 D380 -1.04588 0.00055 0.00000 0.01416 0.01322 -1.03266 D381 -1.04255 -0.00065 0.00000 -0.00850 -0.00819 -1.05075 D382 1.05088 -0.00060 0.00000 -0.00726 -0.00695 1.04393 D383 -3.13966 -0.00059 0.00000 -0.00708 -0.00677 3.13675 D384 -3.13992 0.00009 0.00000 0.01065 0.00963 -3.13029 D385 -1.04663 0.00013 0.00000 0.01065 0.00962 -1.03700 D386 1.05056 0.00012 0.00000 0.01013 0.00911 1.05967 D387 -1.05213 0.00014 0.00000 -0.00529 -0.00451 -1.05663 D388 1.04116 0.00018 0.00000 -0.00530 -0.00451 1.03665 D389 3.13835 0.00018 0.00000 -0.00581 -0.00503 3.13332 D390 1.05183 -0.00031 0.00000 -0.00450 -0.00426 1.04758 D391 -3.13806 -0.00028 0.00000 -0.00450 -0.00426 3.14086 D392 -1.04088 -0.00028 0.00000 -0.00502 -0.00478 -1.04566 D393 -1.05964 -0.00016 0.00000 -0.00729 -0.00701 -1.06665 D394 1.03799 -0.00018 0.00000 -0.00970 -0.00943 1.02856 D395 3.13205 -0.00016 0.00000 -0.00887 -0.00859 3.12346 D396 -3.13861 -0.00011 0.00000 -0.00608 -0.00535 3.13923 D397 -1.04098 -0.00013 0.00000 -0.00850 -0.00777 -1.04875 D398 1.05308 -0.00012 0.00000 -0.00766 -0.00693 1.04615 D399 1.03497 0.00033 0.00000 0.00338 0.00238 1.03734 D400 3.13260 0.00032 0.00000 0.00096 -0.00004 3.13255 D401 -1.05653 0.00033 0.00000 0.00180 0.00080 -1.05573 D402 -1.65984 0.00003 0.00000 0.04621 0.04626 -1.61358 D403 2.54661 0.00004 0.00000 0.04589 0.04594 2.59254 D404 0.40532 0.00005 0.00000 0.04657 0.04660 0.45192 D405 1.35088 -0.00000 0.00000 -0.00012 -0.00013 1.35075 D406 -0.72586 0.00001 0.00000 -0.00044 -0.00046 -0.72632 D407 -2.86714 0.00001 0.00000 0.00023 0.00021 -2.86694 D408 1.63350 -0.00003 0.00000 -0.04595 -0.04595 1.58755 D409 -0.42128 -0.00001 0.00000 -0.04541 -0.04540 -0.46668 D410 -2.56394 -0.00002 0.00000 -0.04529 -0.04526 -2.60920 D411 -1.38821 -0.00001 0.00000 -0.00373 -0.00375 -1.39196 D412 2.84020 0.00001 0.00000 -0.00320 -0.00320 2.83700 D413 0.69754 -0.00000 0.00000 -0.00307 -0.00306 0.69448 D414 2.57320 -0.00000 0.00000 0.00449 0.00451 2.57771 D415 -1.61643 0.00000 0.00000 0.00444 0.00446 -1.61197 D416 0.44966 0.00000 0.00000 0.00380 0.00385 0.45351 D417 0.51627 -0.00000 0.00000 0.00410 0.00409 0.52037 D418 2.60982 0.00001 0.00000 0.00406 0.00405 2.61387 D419 -1.60726 0.00000 0.00000 0.00341 0.00344 -1.60383 D420 -1.65346 -0.00000 0.00000 0.00379 0.00380 -1.64967 D421 0.44009 0.00000 0.00000 0.00374 0.00375 0.44384 D422 2.50619 0.00000 0.00000 0.00310 0.00314 2.50932 D423 -0.38121 -0.00001 0.00000 0.00526 0.00521 -0.37600 D424 -2.49868 -0.00001 0.00000 0.00578 0.00576 -2.49292 D425 1.69372 -0.00001 0.00000 0.00577 0.00574 1.69946 D426 1.68175 -0.00000 0.00000 0.00593 0.00592 1.68767 D427 -0.43571 -0.00000 0.00000 0.00645 0.00646 -0.42925 D428 -2.52650 -0.00000 0.00000 0.00644 0.00645 -2.52005 D429 -2.44629 -0.00001 0.00000 0.00553 0.00551 -2.44078 D430 1.71943 -0.00001 0.00000 0.00605 0.00605 1.72548 D431 -0.37135 -0.00001 0.00000 0.00604 0.00603 -0.36532 D432 -0.04011 0.00001 0.00000 -0.00532 -0.00533 -0.04543 D433 2.06240 0.00001 0.00000 -0.00611 -0.00612 2.05628 D434 -2.11511 0.00001 0.00000 -0.00631 -0.00632 -2.12143 D435 -2.15036 0.00000 0.00000 -0.00615 -0.00613 -2.15649 D436 -0.04785 0.00000 0.00000 -0.00693 -0.00692 -0.05478 D437 2.05782 0.00000 0.00000 -0.00713 -0.00713 2.05070 D438 2.02205 0.00000 0.00000 -0.00622 -0.00621 2.01584 D439 -2.15864 0.00000 0.00000 -0.00700 -0.00700 -2.16564 D440 -0.05296 -0.00000 0.00000 -0.00720 -0.00720 -0.06016 Item Value Threshold Converged? Maximum Force 0.003263 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.197921 0.001800 NO RMS Displacement 0.123630 0.001200 NO Predicted change in Energy=-2.995688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.481499 1.139658 0.624307 2 1 0 0.873678 -0.002246 0.039804 3 8 0 -0.767539 1.002560 0.897794 4 3 0 -2.118633 -0.242177 0.239228 5 8 0 -0.690385 -1.368259 -0.488888 6 6 0 0.504117 -1.364796 -0.067276 7 8 0 -3.558158 -1.522913 -0.709209 8 8 0 -2.687307 -0.948713 2.084684 9 6 0 -4.858148 -1.715374 -0.151420 10 1 0 -5.604435 -1.144953 -0.737362 11 1 0 -4.831438 -1.312972 0.871287 12 6 0 -3.268356 -2.618436 -1.570512 13 1 0 -3.756753 -2.466223 -2.556437 14 1 0 -2.177864 -2.644538 -1.697676 15 6 0 -2.277940 -0.202676 3.237450 16 1 0 -1.999691 0.802442 2.893626 17 1 0 -3.118679 -0.143473 3.958281 18 6 0 -2.316795 -2.332293 2.232884 19 1 0 -1.700640 -2.602031 1.360933 20 1 0 -3.228779 -2.954758 2.227728 21 6 0 1.418934 1.091600 1.766395 22 6 0 2.167953 0.984198 2.717746 23 6 0 0.527690 3.596414 0.121595 24 1 0 1.151104 3.772574 1.017582 25 1 0 -0.526727 3.618726 0.443880 26 6 0 0.841653 2.195713 -0.458365 27 6 0 0.793873 4.687074 -0.929850 28 1 0 0.561558 5.676822 -0.496593 29 6 0 2.273893 4.640640 -1.349798 30 1 0 2.921182 4.836536 -0.474777 31 1 0 2.483730 5.430578 -2.095020 32 6 0 2.320999 2.170765 -0.883950 33 1 0 2.575402 1.180800 -1.298128 34 1 0 2.968467 2.327817 -0.002996 35 6 0 2.594365 3.256215 -1.941074 36 1 0 3.658063 3.216389 -2.237111 37 6 0 1.705440 3.006734 -3.173169 38 1 0 1.910279 3.767785 -3.949270 39 1 0 1.940214 2.019795 -3.614132 40 6 0 -0.047556 1.974527 -1.698387 41 1 0 -1.102993 1.990887 -1.387045 42 1 0 0.146053 0.972218 -2.116032 43 6 0 -0.096089 4.439366 -2.161292 44 1 0 -1.162700 4.485529 -1.871726 45 1 0 0.072398 5.229492 -2.916875 46 6 0 0.224512 3.056359 -2.755951 47 1 0 -0.416335 2.875079 -3.637901 48 6 0 3.012475 -1.674006 -0.270893 49 1 0 3.183522 -0.584431 -0.266292 50 1 0 3.027741 -2.001413 0.785270 51 6 0 4.128756 -2.379797 -1.059393 52 1 0 5.107101 -2.132179 -0.610158 53 6 0 1.636061 -1.988081 -0.890271 54 6 0 1.618018 -1.541078 -2.362790 55 1 0 1.757760 -0.448511 -2.420594 56 1 0 0.630153 -1.763424 -2.800862 57 6 0 4.097198 -1.904393 -2.524132 58 1 0 4.911554 -2.385843 -3.096873 59 1 0 4.267431 -0.812452 -2.570205 60 6 0 2.733218 -2.249642 -3.150716 61 1 0 2.711515 -1.909085 -4.201433 62 6 0 2.513183 -3.771890 -3.096107 63 1 0 1.542101 -4.029681 -3.557999 64 1 0 3.298901 -4.291493 -3.675468 65 6 0 3.906784 -3.902020 -1.008890 66 1 0 3.944379 -4.254438 0.038647 67 1 0 4.713042 -4.423176 -1.557825 68 6 0 1.426228 -3.525805 -0.847242 69 1 0 1.419546 -3.868239 0.204798 70 1 0 0.437971 -3.767547 -1.276631 71 6 0 2.540363 -4.241840 -1.630594 72 1 0 2.372527 -5.332994 -1.586487 73 1 0 0.665139 -1.534226 1.031851 74 6 0 -1.103131 -0.987163 3.811633 75 6 0 -1.543071 -2.436312 3.557326 76 6 0 -5.140455 -3.238403 -0.213427 77 6 0 -3.859979 -3.826121 -0.845422 78 1 0 -6.020415 -3.443791 -0.845181 79 1 0 -5.342675 -3.662826 0.783028 80 1 0 -4.062122 -4.675222 -1.518278 81 1 0 -3.159175 -4.165432 -0.064619 82 1 0 -0.920593 -0.770174 4.876998 83 1 0 -0.191974 -0.742005 3.240425 84 1 0 -2.207254 -2.781015 4.368890 85 1 0 -0.698080 -3.140644 3.489279 86 6 0 3.099939 0.847471 3.849546 87 6 0 3.844186 -0.499693 3.715442 88 1 0 4.549418 -0.630169 4.556305 89 1 0 3.131913 -1.342990 3.722133 90 1 0 4.413653 -0.540743 2.770995 91 6 0 4.124193 2.002429 3.813052 92 1 0 4.837772 1.905574 4.651261 93 1 0 4.694021 1.991328 2.867540 94 1 0 3.617728 2.979441 3.898697 95 6 0 2.308480 0.870384 5.175946 96 1 0 1.769412 1.827048 5.294357 97 1 0 1.568300 0.052777 5.204239 98 1 0 2.995152 0.749797 6.033231 99 8 0 -3.369008 1.259093 -0.357220 100 6 0 -4.046801 1.445757 -1.592565 101 1 0 -3.420484 2.067781 -2.264346 102 6 0 -3.528371 2.472422 0.368873 103 1 0 -2.803077 3.220993 -0.003912 104 1 0 -3.302609 2.267034 1.424197 105 6 0 -5.347498 2.176007 -1.219994 106 1 0 -5.675324 2.860355 -2.018625 107 1 0 -6.157632 1.449574 -1.044973 108 6 0 -4.979894 2.914768 0.095835 109 1 0 -5.053572 4.009929 0.001264 110 1 0 -5.645254 2.604690 0.917478 111 1 0 -4.187083 0.455840 -2.046445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0717588 0.0612799 0.0541666 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6630.3332858103 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6630.0715981945 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70993 LenP2D= 175218. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999522 0.023748 -0.012821 0.015091 Ang= 3.54 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 106350348. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 5954. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 5936 40. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 5954. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 4561 4455. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79195259 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70993 LenP2D= 175218. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000131238 0.000974982 -0.000289616 2 1 0.000085019 -0.000541608 0.000102267 3 8 -0.000351864 -0.000051680 -0.000019475 4 3 -0.000004917 -0.000001457 0.000035491 5 8 0.000184866 0.000089957 0.000155324 6 6 -0.000106754 0.000400699 -0.000013588 7 8 -0.000005534 -0.000232080 0.000015378 8 8 0.000079083 -0.000005701 0.000102760 9 6 0.000046517 0.000120690 0.000011056 10 1 0.000021489 0.000006656 0.000059416 11 1 -0.000060597 -0.000044133 0.000005218 12 6 0.000024550 0.000064490 -0.000086243 13 1 -0.000003178 0.000018366 0.000000901 14 1 -0.000025799 -0.000023716 -0.000027585 15 6 -0.000153340 0.000075447 -0.000030496 16 1 0.000142330 -0.000039546 0.000002612 17 1 -0.000034690 0.000028219 -0.000004862 18 6 0.000084678 -0.000023037 -0.000011178 19 1 -0.000030836 0.000067028 0.000050179 20 1 -0.000005606 -0.000003696 -0.000066446 21 6 0.000197800 -0.000322054 0.000075319 22 6 0.000084952 -0.001282814 0.000100127 23 6 0.000007090 0.000009867 -0.000009283 24 1 -0.000014625 0.000001707 0.000013847 25 1 0.000061074 -0.000028769 -0.000001819 26 6 0.000053155 -0.000104938 -0.000121657 27 6 0.000000017 0.000005634 0.000007598 28 1 0.000002071 0.000000818 0.000000620 29 6 0.000000507 0.000004210 0.000003953 30 1 -0.000000881 0.000000542 -0.000000769 31 1 0.000004168 0.000002048 -0.000000376 32 6 0.000015091 -0.000001887 -0.000018078 33 1 0.000003465 0.000039737 0.000014742 34 1 -0.000008724 0.000005308 0.000005399 35 6 0.000010239 -0.000002810 -0.000002031 36 1 0.000003858 -0.000002997 -0.000001700 37 6 0.000004671 0.000000200 0.000012534 38 1 0.000003839 -0.000004035 0.000000131 39 1 -0.000003908 0.000006063 -0.000004824 40 6 -0.000043723 0.000028143 0.000027874 41 1 0.000002917 0.000008349 -0.000018668 42 1 0.000008069 -0.000055468 0.000043883 43 6 0.000005471 0.000010764 0.000010762 44 1 -0.000010754 0.000004999 -0.000003033 45 1 -0.000000064 0.000000872 0.000004489 46 6 0.000018135 0.000004777 -0.000015803 47 1 0.000001749 0.000000835 -0.000000809 48 6 -0.000014867 -0.000006947 0.000122592 49 1 0.000016835 -0.000056166 -0.000002266 50 1 0.000015857 0.000049347 -0.000067763 51 6 0.000014444 0.000012735 -0.000020010 52 1 -0.000002371 0.000003706 -0.000005552 53 6 0.000018001 -0.000083596 0.000000893 54 6 0.000014908 0.000000536 -0.000013195 55 1 -0.000007399 -0.000022993 -0.000007411 56 1 -0.000061325 -0.000016377 -0.000029905 57 6 -0.000002198 -0.000011108 -0.000007250 58 1 0.000001290 0.000002807 -0.000009736 59 1 0.000004789 0.000002444 -0.000003630 60 6 0.000005764 0.000009612 -0.000001254 61 1 -0.000001094 0.000000582 -0.000005289 62 6 -0.000000080 0.000014862 -0.000003781 63 1 0.000002541 -0.000000618 -0.000003030 64 1 0.000000102 0.000002398 -0.000005082 65 6 -0.000003431 0.000004853 -0.000004453 66 1 0.000001143 0.000001634 -0.000003133 67 1 -0.000001637 -0.000000950 -0.000003870 68 6 0.000014387 0.000014897 -0.000001543 69 1 -0.000000658 0.000000766 -0.000001160 70 1 -0.000025281 -0.000019877 -0.000009869 71 6 -0.000001444 -0.000004927 0.000004560 72 1 -0.000000487 -0.000000119 -0.000004489 73 1 0.000000331 -0.000030522 -0.000022585 74 6 -0.000077131 -0.000126737 0.000186713 75 6 -0.000066023 -0.000089761 -0.000029301 76 6 -0.000008612 -0.000038825 -0.000021803 77 6 -0.000033565 0.000023036 0.000019347 78 1 -0.000016972 0.000008170 -0.000009162 79 1 0.000045251 -0.000045628 -0.000010918 80 1 -0.000020632 -0.000021384 0.000023494 81 1 -0.000011258 0.000020737 -0.000000462 82 1 0.000106025 -0.000097324 0.000044440 83 1 -0.000070853 0.000169448 -0.000141250 84 1 0.000020849 0.000061144 -0.000009799 85 1 0.000042251 -0.000026600 0.000004723 86 6 0.000198622 0.001648206 0.000601519 87 6 -0.000040640 0.000644737 -0.000107120 88 1 0.000047196 0.000074536 0.000090278 89 1 0.000066020 0.000097507 -0.000054198 90 1 0.000067164 0.000078353 0.000096421 91 6 -0.000816721 -0.000388346 -0.000871627 92 1 -0.000027431 0.000028885 -0.000039840 93 1 -0.000175895 0.000108355 -0.000048874 94 1 0.000017603 -0.000153855 -0.000023098 95 6 0.000492198 -0.001420790 0.000199473 96 1 0.000072672 0.000292439 0.000002115 97 1 -0.000075285 0.000101322 0.000131839 98 1 0.000135449 -0.000064271 0.000059708 99 8 -0.000021120 -0.000124321 -0.000108877 100 6 0.000005011 0.000062113 0.000028944 101 1 0.000007241 0.000018606 0.000016846 102 6 0.000004454 0.000057478 -0.000039798 103 1 -0.000008961 0.000008251 0.000008117 104 1 -0.000034465 -0.000017129 0.000006493 105 6 -0.000005505 0.000039421 -0.000015517 106 1 0.000019547 -0.000005548 0.000004361 107 1 -0.000005765 -0.000013272 0.000012086 108 6 0.000002142 -0.000001681 -0.000015641 109 1 -0.000006440 -0.000002151 -0.000002965 110 1 0.000007640 0.000007368 -0.000001286 111 1 0.000017979 0.000011555 0.000009287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648206 RMS 0.000187652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001237627 RMS 0.000117368 Search for a saddle point. Step number 15 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02013 -0.00031 0.00011 0.00018 0.00047 Eigenvalues --- 0.00071 0.00093 0.00162 0.00225 0.00265 Eigenvalues --- 0.00317 0.00358 0.00380 0.00386 0.00406 Eigenvalues --- 0.00428 0.00499 0.00526 0.00575 0.00621 Eigenvalues --- 0.00634 0.00764 0.00840 0.00878 0.00895 Eigenvalues --- 0.00907 0.00924 0.00941 0.00984 0.01015 Eigenvalues --- 0.01039 0.01069 0.01079 0.01081 0.01085 Eigenvalues --- 0.01123 0.01288 0.01406 0.01502 0.01645 Eigenvalues --- 0.01953 0.02031 0.02074 0.02099 0.02128 Eigenvalues --- 0.02146 0.02159 0.02177 0.02271 0.02426 Eigenvalues --- 0.02551 0.02802 0.02901 0.03157 0.03158 Eigenvalues --- 0.03233 0.03310 0.03348 0.03423 0.03438 Eigenvalues --- 0.03559 0.03611 0.03665 0.03709 0.03815 Eigenvalues --- 0.03836 0.03845 0.03847 0.03863 0.03876 Eigenvalues --- 0.03892 0.03926 0.03959 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04359 0.04401 Eigenvalues --- 0.04437 0.04475 0.04502 0.04510 0.04515 Eigenvalues --- 0.04519 0.04548 0.04609 0.04614 0.04628 Eigenvalues --- 0.04629 0.04637 0.04652 0.04719 0.04923 Eigenvalues --- 0.05055 0.05072 0.05111 0.05137 0.05162 Eigenvalues --- 0.05177 0.05224 0.05270 0.05330 0.05406 Eigenvalues --- 0.05445 0.05619 0.05629 0.05802 0.05829 Eigenvalues --- 0.05896 0.05985 0.05997 0.06008 0.06013 Eigenvalues --- 0.06061 0.06066 0.06089 0.06131 0.06208 Eigenvalues --- 0.06257 0.06267 0.06295 0.06396 0.06679 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07083 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07718 0.07724 0.07742 0.07752 Eigenvalues --- 0.07787 0.07875 0.07905 0.07971 0.07978 Eigenvalues --- 0.08048 0.08073 0.08096 0.08142 0.08163 Eigenvalues --- 0.08165 0.08234 0.08253 0.08289 0.08321 Eigenvalues --- 0.08392 0.08501 0.08683 0.08801 0.08927 Eigenvalues --- 0.09016 0.09024 0.09220 0.09297 0.09382 Eigenvalues --- 0.09397 0.09846 0.09861 0.10021 0.10089 Eigenvalues --- 0.10183 0.10284 0.10431 0.11239 0.11504 Eigenvalues --- 0.12126 0.12129 0.12366 0.12685 0.14122 Eigenvalues --- 0.14294 0.14864 0.14872 0.15500 0.16007 Eigenvalues --- 0.17055 0.17230 0.17365 0.17453 0.17595 Eigenvalues --- 0.17792 0.18283 0.18927 0.19611 0.20671 Eigenvalues --- 0.20795 0.20931 0.20986 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22499 Eigenvalues --- 0.22670 0.22761 0.22939 0.23206 0.23269 Eigenvalues --- 0.24207 0.24353 0.24455 0.24477 0.24525 Eigenvalues --- 0.24571 0.24589 0.24651 0.24856 0.24923 Eigenvalues --- 0.26075 0.26800 0.26847 0.26902 0.26953 Eigenvalues --- 0.27123 0.27155 0.27569 0.27591 0.27782 Eigenvalues --- 0.27914 0.27986 0.28155 0.28217 0.28861 Eigenvalues --- 0.29238 0.29397 0.29826 0.30085 0.30302 Eigenvalues --- 0.30484 0.30743 0.30837 0.31208 0.31339 Eigenvalues --- 0.32023 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32517 0.32542 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33056 0.33076 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33265 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33441 Eigenvalues --- 0.33485 0.33499 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33812 0.33818 0.33861 Eigenvalues --- 0.33879 0.33915 0.33936 0.34011 0.34096 Eigenvalues --- 0.34312 0.34495 0.34724 0.34834 0.35104 Eigenvalues --- 0.35194 0.35335 0.35409 0.35679 0.51579 Eigenvalues --- 0.62410 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 D62 R7 D66 1 -0.56148 0.55531 -0.12215 -0.12141 0.11926 D73 D65 D75 D23 D63 1 0.11755 -0.11627 -0.11594 -0.11390 0.11338 RFO step: Lambda0=1.024542705D-05 Lambda=-3.15556491D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09216097 RMS(Int)= 0.00565899 Iteration 2 RMS(Cart)= 0.01764406 RMS(Int)= 0.00018114 Iteration 3 RMS(Cart)= 0.00031435 RMS(Int)= 0.00012673 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53491 -0.00020 0.00000 0.02144 0.02143 2.55634 R2 2.43011 0.00023 0.00000 -0.00345 -0.00345 2.42666 R3 2.79364 -0.00003 0.00000 -0.00154 -0.00154 2.79210 R4 2.93799 0.00004 0.00000 0.00071 0.00071 2.93870 R5 2.67554 0.00024 0.00000 -0.01866 -0.01868 2.65686 R6 3.68789 -0.00001 0.00000 0.01151 0.01152 3.69941 R7 3.70218 0.00015 0.00000 0.00166 0.00165 3.70383 R8 4.05832 -0.00008 0.00000 -0.01564 -0.01567 4.04265 R9 3.88581 -0.00010 0.00000 -0.00212 -0.00212 3.88369 R10 3.86032 -0.00005 0.00000 0.00496 0.00496 3.86528 R11 2.39377 -0.00005 0.00000 0.00336 0.00335 2.39713 R12 4.35156 0.00001 0.00000 -0.00240 -0.00238 4.34918 R13 2.89511 -0.00009 0.00000 0.00099 0.00099 2.89610 R14 2.12350 0.00002 0.00000 0.00062 0.00062 2.12411 R15 2.69784 -0.00002 0.00000 0.00108 0.00106 2.69890 R16 2.68979 0.00002 0.00000 0.00036 0.00034 2.69013 R17 2.70767 -0.00005 0.00000 0.00216 0.00216 2.70983 R18 2.72116 0.00003 0.00000 0.00087 0.00082 2.72198 R19 2.09210 0.00001 0.00000 -0.00026 -0.00026 2.09184 R20 2.07747 0.00001 0.00000 0.00022 0.00022 2.07769 R21 2.92948 -0.00008 0.00000 -0.00081 -0.00081 2.92867 R22 2.09900 -0.00000 0.00000 0.00008 0.00008 2.09908 R23 2.07528 0.00001 0.00000 0.00004 0.00008 2.07536 R24 2.88719 0.00003 0.00000 -0.00077 -0.00076 2.88643 R25 2.07517 0.00007 0.00000 -0.00002 -0.00002 2.07515 R26 2.09576 0.00003 0.00000 -0.00026 -0.00026 2.09550 R27 2.88162 -0.00010 0.00000 -0.00079 -0.00073 2.88089 R28 2.08102 0.00004 0.00000 0.00104 0.00104 2.08206 R29 2.08659 -0.00000 0.00000 -0.00046 -0.00046 2.08613 R30 2.90527 0.00001 0.00000 -0.00307 -0.00312 2.90216 R31 2.29711 -0.00010 0.00000 0.00010 0.00010 2.29722 R32 2.78263 0.00006 0.00000 0.00061 0.00061 2.78324 R33 2.08938 -0.00002 0.00000 -0.00012 -0.00012 2.08926 R34 2.08398 -0.00006 0.00000 -0.00008 -0.00008 2.08391 R35 2.92565 -0.00000 0.00000 0.00016 0.00016 2.92581 R36 2.90670 0.00000 0.00000 0.00006 0.00006 2.90676 R37 2.90932 0.00001 0.00000 0.00020 0.00020 2.90952 R38 2.91365 0.00005 0.00000 -0.00011 -0.00011 2.91355 R39 2.08837 -0.00000 0.00000 -0.00004 -0.00004 2.08833 R40 2.90857 0.00001 0.00000 -0.00004 -0.00004 2.90853 R41 2.90910 0.00000 0.00000 0.00003 0.00003 2.90912 R42 2.08985 -0.00000 0.00000 -0.00003 -0.00003 2.08982 R43 2.09017 -0.00000 0.00000 -0.00003 -0.00003 2.09014 R44 2.90855 -0.00001 0.00000 -0.00002 -0.00002 2.90852 R45 2.08410 0.00004 0.00000 0.00001 0.00001 2.08411 R46 2.08724 -0.00001 0.00000 -0.00023 -0.00023 2.08700 R47 2.90947 0.00000 0.00000 0.00012 0.00012 2.90959 R48 2.08785 0.00000 0.00000 -0.00002 -0.00002 2.08783 R49 2.90949 0.00001 0.00000 0.00005 0.00005 2.90954 R50 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 R51 2.09036 0.00000 0.00000 -0.00003 -0.00003 2.09033 R52 2.90900 0.00001 0.00000 0.00002 0.00002 2.90902 R53 2.07969 0.00000 0.00000 -0.00039 -0.00039 2.07930 R54 2.08431 -0.00003 0.00000 -0.00018 -0.00018 2.08412 R55 2.90479 -0.00002 0.00000 -0.00040 -0.00040 2.90439 R56 2.09038 0.00001 0.00000 0.00004 0.00004 2.09042 R57 2.09034 0.00000 0.00000 -0.00003 -0.00003 2.09031 R58 2.90865 -0.00002 0.00000 -0.00016 -0.00016 2.90849 R59 2.08845 -0.00000 0.00000 0.00001 0.00001 2.08847 R60 2.08423 0.00006 0.00000 0.00030 0.00030 2.08454 R61 2.08976 0.00008 0.00000 -0.00010 -0.00010 2.08965 R62 2.90671 -0.00003 0.00000 -0.00032 -0.00032 2.90639 R63 2.91336 0.00001 0.00000 -0.00061 -0.00061 2.91275 R64 2.08752 -0.00000 0.00000 0.00009 0.00009 2.08761 R65 2.91071 -0.00001 0.00000 -0.00004 -0.00004 2.91067 R66 2.90857 -0.00000 0.00000 -0.00001 -0.00001 2.90857 R67 2.90824 -0.00005 0.00000 -0.00023 -0.00022 2.90802 R68 2.93393 -0.00001 0.00000 -0.00049 -0.00049 2.93344 R69 2.08434 0.00002 0.00000 0.00011 0.00011 2.08445 R70 2.08489 0.00004 0.00000 0.00021 0.00021 2.08510 R71 2.90709 0.00003 0.00000 0.00011 0.00011 2.90719 R72 2.08984 -0.00000 0.00000 0.00002 0.00002 2.08986 R73 2.09021 -0.00000 0.00000 0.00001 0.00001 2.09022 R74 2.91057 0.00002 0.00000 0.00026 0.00025 2.91083 R75 2.08766 -0.00000 0.00000 0.00002 0.00002 2.08769 R76 2.90836 0.00002 0.00000 0.00010 0.00010 2.90846 R77 2.08967 -0.00000 0.00000 -0.00001 -0.00001 2.08966 R78 2.08983 -0.00000 0.00000 0.00003 0.00003 2.08986 R79 2.90878 -0.00001 0.00000 -0.00007 -0.00007 2.90871 R80 2.08979 0.00000 0.00000 0.00003 0.00003 2.08982 R81 2.08982 -0.00000 0.00000 0.00003 0.00003 2.08985 R82 2.90864 0.00000 0.00000 0.00008 0.00008 2.90873 R83 2.09077 0.00000 0.00000 0.00005 0.00005 2.09082 R84 2.08681 0.00001 0.00000 0.00003 0.00003 2.08684 R85 2.90775 -0.00001 0.00000 -0.00005 -0.00005 2.90770 R86 2.08790 -0.00000 0.00000 0.00004 0.00004 2.08794 R87 2.90198 -0.00003 0.00000 -0.00179 -0.00177 2.90021 R88 2.08334 -0.00001 0.00000 -0.00022 -0.00022 2.08312 R89 2.08435 -0.00018 0.00000 0.00016 0.00016 2.08451 R90 2.08607 0.00002 0.00000 0.00045 0.00045 2.08652 R91 2.08275 0.00002 0.00000 0.00010 0.00010 2.08285 R92 2.91805 -0.00001 0.00000 -0.00127 -0.00125 2.91680 R93 2.08353 0.00001 0.00000 0.00019 0.00019 2.08372 R94 2.08209 -0.00002 0.00000 0.00001 0.00001 2.08210 R95 2.08262 0.00000 0.00000 0.00005 0.00005 2.08268 R96 2.08377 0.00000 0.00000 0.00012 0.00012 2.08389 R97 2.91945 0.00083 0.00000 0.00124 0.00124 2.92069 R98 2.91799 -0.00029 0.00000 0.00037 0.00037 2.91837 R99 2.91917 -0.00072 0.00000 -0.00245 -0.00245 2.91671 R100 2.08849 -0.00003 0.00000 -0.00010 -0.00010 2.08839 R101 2.08601 0.00003 0.00000 -0.00075 -0.00075 2.08526 R102 2.08552 0.00011 0.00000 0.00042 0.00042 2.08594 R103 2.08827 0.00001 0.00000 -0.00008 -0.00008 2.08819 R104 2.08626 -0.00014 0.00000 -0.00013 -0.00013 2.08614 R105 2.08590 0.00013 0.00000 0.00024 0.00024 2.08614 R106 2.08712 -0.00028 0.00000 -0.00157 -0.00157 2.08554 R107 2.08483 0.00013 0.00000 0.00050 0.00050 2.08533 R108 2.08812 0.00003 0.00000 0.00009 0.00009 2.08821 R109 2.68602 -0.00002 0.00000 0.00030 0.00038 2.68640 R110 2.68898 -0.00003 0.00000 -0.00021 -0.00003 2.68895 R111 2.09621 0.00000 0.00000 0.00003 0.00003 2.09624 R112 2.90544 -0.00001 0.00000 -0.00110 -0.00101 2.90444 R113 2.07493 0.00001 0.00000 0.00014 0.00014 2.07508 R114 2.09187 -0.00001 0.00000 -0.00057 -0.00057 2.09129 R115 2.07600 -0.00002 0.00000 0.00070 0.00070 2.07670 R116 2.91358 -0.00000 0.00000 0.00108 0.00092 2.91449 R117 2.08180 -0.00000 0.00000 -0.00001 -0.00001 2.08179 R118 2.08269 -0.00001 0.00000 0.00006 0.00006 2.08275 R119 2.93505 0.00003 0.00000 -0.00035 -0.00052 2.93452 R120 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 R121 2.08209 -0.00000 0.00000 -0.00012 -0.00012 2.08197 A1 1.86072 0.00020 0.00000 -0.00191 -0.00184 1.85888 A2 1.69468 0.00002 0.00000 -0.00378 -0.00375 1.69093 A3 1.77937 0.00010 0.00000 -0.00650 -0.00651 1.77287 A4 2.03549 0.00033 0.00000 0.01030 0.01031 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-1.64013 D421 0.44384 -0.00001 0.00000 0.00952 0.00951 0.45335 D422 2.50932 -0.00002 0.00000 0.00893 0.00893 2.51825 D423 -0.37600 0.00002 0.00000 0.01350 0.01327 -0.36273 D424 -2.49292 0.00001 0.00000 0.01499 0.01493 -2.47799 D425 1.69946 0.00001 0.00000 0.01508 0.01498 1.71444 D426 1.68767 0.00000 0.00000 0.01533 0.01518 1.70285 D427 -0.42925 -0.00001 0.00000 0.01682 0.01684 -0.41241 D428 -2.52005 -0.00000 0.00000 0.01691 0.01689 -2.50316 D429 -2.44078 0.00000 0.00000 0.01434 0.01412 -2.42666 D430 1.72548 -0.00000 0.00000 0.01582 0.01578 1.74127 D431 -0.36532 -0.00000 0.00000 0.01591 0.01583 -0.34949 D432 -0.04543 -0.00000 0.00000 -0.01387 -0.01379 -0.05922 D433 2.05628 0.00000 0.00000 -0.01545 -0.01547 2.04081 D434 -2.12143 0.00000 0.00000 -0.01608 -0.01607 -2.13750 D435 -2.15649 0.00000 0.00000 -0.01467 -0.01460 -2.17109 D436 -0.05478 0.00001 0.00000 -0.01624 -0.01628 -0.07106 D437 2.05070 0.00001 0.00000 -0.01688 -0.01688 2.03382 D438 2.01584 0.00000 0.00000 -0.01487 -0.01481 2.00103 D439 -2.16564 0.00001 0.00000 -0.01645 -0.01649 -2.18213 D440 -0.06016 0.00001 0.00000 -0.01709 -0.01708 -0.07725 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.906164 0.001800 NO RMS Displacement 0.102039 0.001200 NO Predicted change in Energy=-1.632119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.459894 1.138444 0.662927 2 1 0 0.872261 0.009752 0.041672 3 8 0 -0.782051 0.968546 0.941670 4 3 0 -2.116553 -0.287585 0.253476 5 8 0 -0.668027 -1.372414 -0.499155 6 6 0 0.530966 -1.348181 -0.085717 7 8 0 -3.532754 -1.559149 -0.723259 8 8 0 -2.671082 -1.030649 2.087608 9 6 0 -4.835131 -1.763419 -0.173865 10 1 0 -5.577644 -1.171120 -0.742372 11 1 0 -4.809204 -1.392858 0.860949 12 6 0 -3.230448 -2.642774 -1.595546 13 1 0 -3.706518 -2.478189 -2.585551 14 1 0 -2.138397 -2.664286 -1.709910 15 6 0 -2.250958 -0.295693 3.245037 16 1 0 -1.958306 0.707161 2.906643 17 1 0 -3.090321 -0.231545 3.966833 18 6 0 -2.287973 -2.413716 2.210636 19 1 0 -1.644303 -2.656327 1.349971 20 1 0 -3.191930 -3.045740 2.165063 21 6 0 1.418288 1.082621 1.786055 22 6 0 2.201160 0.960361 2.707972 23 6 0 0.457775 3.604383 0.205304 24 1 0 1.089434 3.775717 1.096360 25 1 0 -0.592468 3.602207 0.541545 26 6 0 0.789679 2.220403 -0.404277 27 6 0 0.690474 4.718544 -0.829361 28 1 0 0.445374 5.695700 -0.375125 29 6 0 2.165721 4.707319 -1.268032 30 1 0 2.820096 4.899653 -0.397526 31 1 0 2.351568 5.514220 -2.001329 32 6 0 2.264148 2.230876 -0.847405 33 1 0 2.532145 1.253201 -1.281725 34 1 0 2.918948 2.384908 0.028494 35 6 0 2.504244 3.339905 -1.888101 36 1 0 3.564784 3.325165 -2.197449 37 6 0 1.605004 3.096410 -3.113924 38 1 0 1.786432 3.875090 -3.878266 39 1 0 1.852182 2.122094 -3.575646 40 6 0 -0.109870 2.005198 -1.637805 41 1 0 -1.161055 1.995639 -1.312819 42 1 0 0.097306 1.014740 -2.076429 43 6 0 -0.210236 4.476568 -2.054127 44 1 0 -1.273820 4.497104 -1.750730 45 1 0 -0.066132 5.283437 -2.796931 46 6 0 0.128658 3.111070 -2.678157 47 1 0 -0.519722 2.933822 -3.555416 48 6 0 3.042547 -1.610219 -0.312795 49 1 0 3.194745 -0.518070 -0.283596 50 1 0 3.070777 -1.961641 0.735296 51 6 0 4.165792 -2.278062 -1.123810 52 1 0 5.142592 -2.022548 -0.675513 53 6 0 1.667787 -1.934971 -0.929532 54 6 0 1.630999 -1.456832 -2.391761 55 1 0 1.750479 -0.360847 -2.427044 56 1 0 0.643625 -1.687396 -2.826961 57 6 0 4.115209 -1.771550 -2.577526 58 1 0 4.934062 -2.225439 -3.166158 59 1 0 4.265315 -0.675933 -2.600743 60 6 0 2.753155 -2.127930 -3.202396 61 1 0 2.718068 -1.765310 -4.245354 62 6 0 2.561022 -3.654805 -3.179320 63 1 0 1.591536 -3.920134 -3.640285 64 1 0 3.351937 -4.147447 -3.774959 65 6 0 3.971480 -3.804778 -1.104969 66 1 0 4.022938 -4.178944 -0.065575 67 1 0 4.782961 -4.299384 -1.670545 68 6 0 1.485812 -3.476540 -0.918538 69 1 0 1.492860 -3.841458 0.125943 70 1 0 0.498748 -3.726433 -1.346036 71 6 0 2.606844 -4.155626 -1.724574 72 1 0 2.458926 -5.250356 -1.703012 73 1 0 0.703648 -1.540808 1.008141 74 6 0 -1.085423 -1.098357 3.811932 75 6 0 -1.548342 -2.538111 3.550793 76 6 0 -5.123813 -3.282169 -0.282925 77 6 0 -3.830154 -3.860365 -0.894921 78 1 0 -5.985466 -3.465458 -0.946110 79 1 0 -5.357908 -3.730997 0.695702 80 1 0 -4.016673 -4.703362 -1.579905 81 1 0 -3.143189 -4.204787 -0.104034 82 1 0 -0.893592 -0.887538 4.876783 83 1 0 -0.172873 -0.865985 3.237451 84 1 0 -2.239563 -2.865614 4.347085 85 1 0 -0.719005 -3.262468 3.502406 86 6 0 3.171456 0.767163 3.799033 87 6 0 4.122523 -0.392361 3.425207 88 1 0 4.863816 -0.551181 4.229302 89 1 0 3.559488 -1.330060 3.279046 90 1 0 4.664141 -0.170699 2.489277 91 6 0 3.978894 2.067786 4.002475 92 1 0 4.715015 1.935435 4.815916 93 1 0 4.522727 2.339906 3.081133 94 1 0 3.312388 2.906380 4.269316 95 6 0 2.418787 0.424765 5.102306 96 1 0 1.725884 1.237224 5.381196 97 1 0 1.830763 -0.501458 4.983692 98 1 0 3.137491 0.280152 5.929136 99 8 0 -3.417979 1.197438 -0.280134 100 6 0 -4.037495 1.425762 -1.539088 101 1 0 -3.376331 2.059181 -2.165311 102 6 0 -3.597307 2.391756 0.472312 103 1 0 -2.842933 3.139107 0.160720 104 1 0 -3.431001 2.151377 1.531667 105 6 0 -5.346432 2.158096 -1.203497 106 1 0 -5.638267 2.860739 -2.000192 107 1 0 -6.167219 1.433805 -1.075312 108 6 0 -5.026536 2.867031 0.140573 109 1 0 -5.073860 3.964824 0.060793 110 1 0 -5.735938 2.558414 0.924996 111 1 0 -4.166206 0.450233 -2.026492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0721234 0.0612116 0.0540550 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6631.8459515807 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6631.5840046175 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71029 LenP2D= 175268. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.02D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999878 -0.012685 -0.003738 -0.008273 Ang= -1.79 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105387987. Iteration 1 A*A^-1 deviation from unit magnitude is 1.89D-14 for 5917. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 5915 1903. Iteration 1 A^-1*A deviation from unit magnitude is 1.89D-14 for 5917. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 5921 1889. Error on total polarization charges = 0.01654 SCF Done: E(RB3LYP) = -1945.79183296 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71029 LenP2D= 175268. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000136507 -0.000650729 0.000453941 2 1 -0.000084434 0.000628130 -0.000147199 3 8 0.000223315 0.000029427 -0.000137606 4 3 0.000196333 0.000142505 0.000002155 5 8 -0.000102183 -0.000091019 -0.000167113 6 6 0.000086252 -0.000530220 -0.000019002 7 8 -0.000048627 -0.000077976 0.000109996 8 8 -0.000137526 0.000034772 0.000245568 9 6 -0.000058658 -0.000012615 -0.000009952 10 1 0.000023926 0.000014846 0.000041357 11 1 -0.000003417 0.000035861 -0.000026352 12 6 0.000041805 0.000004658 -0.000011252 13 1 -0.000000543 0.000008890 -0.000004253 14 1 -0.000018990 0.000031609 -0.000082351 15 6 0.000066459 0.000028265 -0.000019907 16 1 -0.000205873 0.000071825 -0.000068777 17 1 0.000009925 0.000035975 -0.000010781 18 6 0.000009354 -0.000059022 -0.000117315 19 1 -0.000068066 0.000073728 0.000000413 20 1 -0.000072046 -0.000094681 -0.000080823 21 6 -0.000038711 0.000229767 -0.000020395 22 6 0.000141681 0.000918380 0.000252371 23 6 0.000001978 -0.000005010 -0.000001254 24 1 0.000009352 -0.000010744 -0.000011485 25 1 -0.000040476 0.000034107 0.000013395 26 6 -0.000025249 0.000079783 0.000099572 27 6 0.000001878 -0.000009499 -0.000014044 28 1 0.000002714 -0.000002468 0.000002113 29 6 -0.000002588 0.000004429 0.000003734 30 1 0.000004104 0.000001042 -0.000000187 31 1 0.000001195 -0.000002445 0.000000639 32 6 0.000000099 0.000012068 0.000008500 33 1 -0.000006019 -0.000028488 -0.000013459 34 1 -0.000010335 0.000002049 0.000015334 35 6 -0.000007573 0.000003980 -0.000000887 36 1 -0.000000095 0.000002730 0.000000654 37 6 -0.000001062 0.000005089 -0.000000746 38 1 -0.000001708 0.000003765 -0.000000295 39 1 0.000005390 -0.000002472 0.000004359 40 6 0.000033327 -0.000025931 -0.000037062 41 1 0.000070684 -0.000034158 0.000036651 42 1 0.000003380 0.000032260 -0.000008712 43 6 -0.000005263 -0.000000192 -0.000008838 44 1 0.000011866 0.000001230 -0.000008722 45 1 0.000002550 -0.000001485 -0.000001856 46 6 -0.000012339 -0.000002719 0.000009381 47 1 -0.000001510 -0.000001184 0.000001614 48 6 0.000021265 -0.000046581 0.000028990 49 1 -0.000001048 0.000038260 -0.000002625 50 1 0.000043199 -0.000051265 0.000020911 51 6 -0.000009679 0.000012488 -0.000016299 52 1 0.000003145 -0.000001423 0.000020238 53 6 -0.000012878 0.000030181 -0.000012960 54 6 -0.000014452 -0.000011318 0.000025619 55 1 0.000005060 0.000020322 0.000003490 56 1 0.000061787 0.000066248 0.000039881 57 6 -0.000006552 0.000011275 0.000009549 58 1 -0.000001369 0.000002667 0.000005029 59 1 -0.000002799 0.000001169 0.000000921 60 6 -0.000001814 -0.000005701 0.000000574 61 1 0.000000071 0.000001770 0.000002820 62 6 -0.000001945 -0.000028204 0.000013872 63 1 -0.000002970 0.000002747 0.000001303 64 1 -0.000000859 -0.000000166 0.000002950 65 6 0.000003337 0.000000843 0.000010049 66 1 -0.000005608 -0.000000763 0.000001757 67 1 -0.000000073 0.000005656 0.000000846 68 6 -0.000018844 -0.000002261 -0.000001479 69 1 -0.000002731 0.000000588 -0.000000085 70 1 0.000023691 0.000029612 0.000020093 71 6 0.000001602 0.000004494 -0.000006899 72 1 -0.000001956 0.000001371 0.000002530 73 1 -0.000047182 -0.000022647 0.000024358 74 6 -0.000044947 -0.000060637 -0.000252425 75 6 0.000085981 0.000035653 0.000047896 76 6 0.000010033 -0.000010162 0.000015110 77 6 0.000009050 0.000004403 0.000014110 78 1 -0.000029879 0.000032224 -0.000042086 79 1 0.000046225 -0.000014239 -0.000026028 80 1 -0.000015686 -0.000022071 0.000025125 81 1 -0.000006919 0.000040833 0.000012913 82 1 0.000035780 -0.000023813 -0.000009728 83 1 0.000018916 0.000026427 -0.000075890 84 1 0.000040082 0.000081641 0.000021254 85 1 0.000080475 -0.000076507 0.000066568 86 6 -0.000651020 -0.001159368 -0.000857999 87 6 0.000082608 -0.000730988 0.000039359 88 1 -0.000036922 -0.000040588 -0.000043614 89 1 -0.000206070 0.000072530 -0.000024471 90 1 -0.000048657 -0.000024565 -0.000043770 91 6 0.000719487 0.000191574 0.000735464 92 1 0.000020963 -0.000015332 0.000019939 93 1 0.000133590 -0.000092649 0.000020065 94 1 -0.000004293 0.000139896 0.000041287 95 6 -0.000197359 0.000953574 -0.000049306 96 1 -0.000065788 -0.000078064 -0.000022656 97 1 -0.000079035 0.000045800 -0.000134194 98 1 -0.000067151 0.000064920 -0.000024065 99 8 0.000024741 -0.000486403 0.000132343 100 6 -0.000089143 0.000136831 0.000059774 101 1 -0.000098139 -0.000013155 -0.000027607 102 6 0.000082490 -0.000033728 -0.000252921 103 1 0.000024250 0.000037075 0.000037159 104 1 0.000048637 -0.000021149 0.000013395 105 6 -0.000025896 0.000060127 0.000036911 106 1 0.000013563 -0.000000491 0.000007759 107 1 -0.000008543 0.000001274 0.000014348 108 6 0.000010335 0.000048705 0.000022087 109 1 0.000019722 -0.000001216 -0.000011288 110 1 -0.000006753 0.000029510 0.000015837 111 1 0.000014089 0.000014657 0.000032788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159368 RMS 0.000160402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001140633 RMS 0.000112439 Search for a saddle point. Step number 16 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02016 -0.00016 0.00016 0.00023 0.00063 Eigenvalues --- 0.00074 0.00093 0.00162 0.00224 0.00265 Eigenvalues --- 0.00317 0.00359 0.00380 0.00386 0.00406 Eigenvalues --- 0.00429 0.00499 0.00526 0.00577 0.00621 Eigenvalues --- 0.00634 0.00765 0.00840 0.00878 0.00895 Eigenvalues --- 0.00907 0.00924 0.00941 0.00984 0.01015 Eigenvalues --- 0.01039 0.01069 0.01079 0.01081 0.01085 Eigenvalues --- 0.01123 0.01288 0.01407 0.01502 0.01644 Eigenvalues --- 0.01954 0.02030 0.02074 0.02099 0.02128 Eigenvalues --- 0.02145 0.02159 0.02177 0.02271 0.02426 Eigenvalues --- 0.02550 0.02802 0.02901 0.03157 0.03158 Eigenvalues --- 0.03232 0.03309 0.03348 0.03421 0.03438 Eigenvalues --- 0.03548 0.03614 0.03665 0.03718 0.03815 Eigenvalues --- 0.03836 0.03845 0.03847 0.03863 0.03876 Eigenvalues --- 0.03891 0.03926 0.03959 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04150 Eigenvalues --- 0.04176 0.04201 0.04220 0.04359 0.04401 Eigenvalues --- 0.04438 0.04475 0.04501 0.04510 0.04515 Eigenvalues --- 0.04519 0.04547 0.04609 0.04614 0.04628 Eigenvalues --- 0.04629 0.04637 0.04652 0.04718 0.04922 Eigenvalues --- 0.05055 0.05070 0.05113 0.05137 0.05163 Eigenvalues --- 0.05177 0.05224 0.05271 0.05330 0.05407 Eigenvalues --- 0.05445 0.05624 0.05633 0.05805 0.05834 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06017 Eigenvalues --- 0.06061 0.06066 0.06090 0.06143 0.06208 Eigenvalues --- 0.06256 0.06268 0.06296 0.06396 0.06676 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07086 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07651 0.07720 0.07724 0.07742 0.07751 Eigenvalues --- 0.07779 0.07875 0.07898 0.07970 0.07974 Eigenvalues --- 0.08050 0.08092 0.08105 0.08143 0.08163 Eigenvalues --- 0.08214 0.08237 0.08254 0.08289 0.08321 Eigenvalues --- 0.08391 0.08507 0.08692 0.08823 0.08929 Eigenvalues --- 0.09014 0.09025 0.09260 0.09300 0.09382 Eigenvalues --- 0.09397 0.09853 0.09861 0.10029 0.10088 Eigenvalues --- 0.10186 0.10286 0.10449 0.11248 0.11524 Eigenvalues --- 0.12126 0.12130 0.12469 0.12685 0.14177 Eigenvalues --- 0.14295 0.14865 0.14873 0.15501 0.16030 Eigenvalues --- 0.17058 0.17232 0.17366 0.17455 0.17595 Eigenvalues --- 0.17851 0.18291 0.18926 0.19610 0.20670 Eigenvalues --- 0.20795 0.20903 0.20958 0.21149 0.21153 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22496 Eigenvalues --- 0.22670 0.22762 0.22937 0.23217 0.23263 Eigenvalues --- 0.24207 0.24356 0.24446 0.24477 0.24522 Eigenvalues --- 0.24569 0.24587 0.24651 0.24845 0.24932 Eigenvalues --- 0.26057 0.26801 0.26847 0.26902 0.26955 Eigenvalues --- 0.27123 0.27155 0.27582 0.27598 0.27785 Eigenvalues --- 0.27914 0.27991 0.28144 0.28206 0.28866 Eigenvalues --- 0.29228 0.29373 0.29833 0.30083 0.30302 Eigenvalues --- 0.30468 0.30744 0.30833 0.31200 0.31333 Eigenvalues --- 0.32019 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32514 0.32541 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33027 Eigenvalues --- 0.33035 0.33055 0.33076 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33266 Eigenvalues --- 0.33377 0.33383 0.33411 0.33427 0.33441 Eigenvalues --- 0.33484 0.33499 0.33509 0.33550 0.33719 Eigenvalues --- 0.33762 0.33783 0.33809 0.33817 0.33861 Eigenvalues --- 0.33878 0.33915 0.33938 0.34011 0.34096 Eigenvalues --- 0.34313 0.34496 0.34725 0.34830 0.35109 Eigenvalues --- 0.35196 0.35331 0.35412 0.35677 0.51588 Eigenvalues --- 0.62412 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 D62 R7 D66 1 -0.56188 0.55524 -0.12187 -0.12098 0.11934 D73 D65 D75 D23 D63 1 0.11732 -0.11598 -0.11583 -0.11373 0.11345 RFO step: Lambda0=7.205495282D-06 Lambda=-2.58434347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09004112 RMS(Int)= 0.00472549 Iteration 2 RMS(Cart)= 0.01340002 RMS(Int)= 0.00019875 Iteration 3 RMS(Cart)= 0.00016118 RMS(Int)= 0.00019005 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55634 0.00005 0.00000 -0.01525 -0.01521 2.54113 R2 2.42666 -0.00006 0.00000 0.00262 0.00258 2.42923 R3 2.79210 -0.00009 0.00000 0.00134 0.00134 2.79344 R4 2.93870 0.00002 0.00000 0.00091 0.00091 2.93962 R5 2.65686 -0.00051 0.00000 0.00947 0.00955 2.66640 R6 3.69941 -0.00003 0.00000 -0.00980 -0.00986 3.68955 R7 3.70383 -0.00009 0.00000 0.00266 0.00274 3.70657 R8 4.04265 0.00006 0.00000 0.01742 0.01738 4.06003 R9 3.88369 0.00030 0.00000 0.00210 0.00210 3.88579 R10 3.86528 0.00017 0.00000 0.01764 0.01764 3.88292 R11 2.39713 -0.00001 0.00000 -0.00208 -0.00205 2.39508 R12 4.34918 -0.00000 0.00000 0.00812 0.00815 4.35733 R13 2.89610 0.00020 0.00000 0.00010 0.00010 2.89620 R14 2.12411 -0.00004 0.00000 -0.00015 -0.00015 2.12397 R15 2.69890 0.00004 0.00000 -0.00122 -0.00123 2.69767 R16 2.69013 0.00000 0.00000 0.00006 -0.00001 2.69012 R17 2.70983 0.00018 0.00000 -0.00402 -0.00407 2.70576 R18 2.72198 -0.00003 0.00000 -0.00080 -0.00105 2.72093 R19 2.09184 -0.00001 0.00000 0.00032 0.00032 2.09215 R20 2.07769 0.00001 0.00000 -0.00058 -0.00058 2.07712 R21 2.92867 0.00002 0.00000 -0.00032 -0.00036 2.92831 R22 2.09908 -0.00001 0.00000 -0.00017 -0.00017 2.09891 R23 2.07536 -0.00003 0.00000 -0.00042 -0.00045 2.07491 R24 2.88643 -0.00000 0.00000 0.00178 0.00181 2.88824 R25 2.07515 -0.00014 0.00000 -0.00007 -0.00007 2.07508 R26 2.09550 -0.00000 0.00000 0.00070 0.00070 2.09620 R27 2.88089 0.00011 0.00000 -0.00115 -0.00091 2.87999 R28 2.08206 -0.00003 0.00000 -0.00150 -0.00150 2.08056 R29 2.08613 -0.00000 0.00000 0.00092 0.00092 2.08706 R30 2.90216 0.00008 0.00000 0.00633 0.00621 2.90837 R31 2.29722 -0.00007 0.00000 -0.00000 -0.00000 2.29721 R32 2.78324 -0.00010 0.00000 -0.00008 -0.00008 2.78316 R33 2.08926 0.00002 0.00000 0.00009 0.00009 2.08935 R34 2.08391 0.00004 0.00000 0.00003 0.00003 2.08394 R35 2.92581 -0.00001 0.00000 -0.00007 -0.00007 2.92574 R36 2.90676 -0.00001 0.00000 -0.00006 -0.00006 2.90670 R37 2.90952 -0.00001 0.00000 0.00001 0.00001 2.90954 R38 2.91355 -0.00005 0.00000 -0.00006 -0.00006 2.91349 R39 2.08833 0.00000 0.00000 0.00005 0.00005 2.08837 R40 2.90853 0.00000 0.00000 0.00001 0.00001 2.90854 R41 2.90912 -0.00001 0.00000 -0.00002 -0.00002 2.90911 R42 2.08982 0.00000 0.00000 0.00004 0.00004 2.08986 R43 2.09014 0.00000 0.00000 0.00003 0.00003 2.09017 R44 2.90852 0.00002 0.00000 0.00001 0.00001 2.90854 R45 2.08411 -0.00003 0.00000 -0.00005 -0.00005 2.08406 R46 2.08700 -0.00002 0.00000 -0.00004 -0.00004 2.08696 R47 2.90959 0.00000 0.00000 -0.00003 -0.00003 2.90956 R48 2.08783 -0.00000 0.00000 0.00004 0.00004 2.08787 R49 2.90954 -0.00001 0.00000 -0.00011 -0.00011 2.90944 R50 2.09024 -0.00000 0.00000 0.00003 0.00003 2.09028 R51 2.09033 -0.00000 0.00000 0.00003 0.00003 2.09035 R52 2.90902 -0.00002 0.00000 -0.00016 -0.00016 2.90885 R53 2.07930 -0.00008 0.00000 -0.00049 -0.00049 2.07881 R54 2.08412 0.00002 0.00000 0.00009 0.00009 2.08421 R55 2.90439 -0.00001 0.00000 0.00035 0.00035 2.90474 R56 2.09042 -0.00001 0.00000 -0.00002 -0.00002 2.09040 R57 2.09031 -0.00000 0.00000 0.00004 0.00004 2.09035 R58 2.90849 0.00001 0.00000 0.00009 0.00009 2.90857 R59 2.08847 0.00000 0.00000 0.00004 0.00004 2.08851 R60 2.08454 -0.00004 0.00000 -0.00031 -0.00031 2.08423 R61 2.08965 -0.00004 0.00000 -0.00042 -0.00042 2.08923 R62 2.90639 0.00003 0.00000 0.00019 0.00019 2.90659 R63 2.91275 0.00005 0.00000 0.00046 0.00046 2.91321 R64 2.08761 -0.00001 0.00000 -0.00004 -0.00004 2.08757 R65 2.91067 0.00001 0.00000 -0.00006 -0.00006 2.91061 R66 2.90857 0.00000 0.00000 -0.00009 -0.00009 2.90848 R67 2.90802 0.00006 0.00000 0.00031 0.00031 2.90833 R68 2.93344 0.00002 0.00000 0.00061 0.00061 2.93405 R69 2.08445 -0.00002 0.00000 -0.00009 -0.00009 2.08436 R70 2.08510 -0.00002 0.00000 -0.00005 -0.00005 2.08505 R71 2.90719 -0.00004 0.00000 -0.00003 -0.00003 2.90716 R72 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08985 R73 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09021 R74 2.91083 -0.00004 0.00000 -0.00020 -0.00020 2.91063 R75 2.08769 0.00000 0.00000 0.00000 0.00000 2.08769 R76 2.90846 -0.00003 0.00000 -0.00011 -0.00011 2.90834 R77 2.08966 0.00000 0.00000 0.00001 0.00001 2.08967 R78 2.08986 0.00000 0.00000 -0.00002 -0.00002 2.08984 R79 2.90871 0.00002 0.00000 0.00006 0.00006 2.90877 R80 2.08982 -0.00000 0.00000 -0.00002 -0.00002 2.08980 R81 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08984 R82 2.90873 0.00000 0.00000 -0.00014 -0.00014 2.90858 R83 2.09082 -0.00000 0.00000 -0.00008 -0.00008 2.09074 R84 2.08684 -0.00001 0.00000 -0.00001 -0.00001 2.08683 R85 2.90770 0.00002 0.00000 0.00012 0.00012 2.90782 R86 2.08794 0.00000 0.00000 -0.00002 -0.00002 2.08792 R87 2.90021 0.00003 0.00000 0.00235 0.00251 2.90271 R88 2.08312 0.00002 0.00000 -0.00011 -0.00011 2.08301 R89 2.08451 -0.00003 0.00000 -0.00130 -0.00130 2.08320 R90 2.08652 -0.00001 0.00000 -0.00055 -0.00055 2.08597 R91 2.08285 0.00002 0.00000 -0.00011 -0.00011 2.08274 R92 2.91680 0.00000 0.00000 0.00235 0.00234 2.91914 R93 2.08372 0.00000 0.00000 -0.00027 -0.00027 2.08345 R94 2.08210 0.00001 0.00000 -0.00022 -0.00022 2.08187 R95 2.08268 0.00000 0.00000 -0.00010 -0.00010 2.08257 R96 2.08389 0.00000 0.00000 -0.00036 -0.00036 2.08353 R97 2.92069 -0.00067 0.00000 -0.00083 -0.00083 2.91986 R98 2.91837 0.00011 0.00000 -0.00031 -0.00031 2.91806 R99 2.91671 0.00065 0.00000 0.00119 0.00119 2.91791 R100 2.08839 -0.00000 0.00000 0.00011 0.00011 2.08850 R101 2.08526 0.00016 0.00000 0.00100 0.00100 2.08626 R102 2.08594 -0.00005 0.00000 -0.00062 -0.00062 2.08532 R103 2.08819 -0.00000 0.00000 0.00008 0.00008 2.08827 R104 2.08614 0.00011 0.00000 0.00011 0.00011 2.08625 R105 2.08614 -0.00011 0.00000 -0.00020 -0.00020 2.08594 R106 2.08554 0.00010 0.00000 -0.00007 -0.00007 2.08548 R107 2.08533 0.00006 0.00000 0.00032 0.00032 2.08565 R108 2.08821 -0.00002 0.00000 -0.00007 -0.00007 2.08814 R109 2.68640 0.00007 0.00000 -0.00021 -0.00005 2.68635 R110 2.68895 -0.00001 0.00000 -0.00015 0.00015 2.68909 R111 2.09624 -0.00006 0.00000 -0.00004 -0.00004 2.09621 R112 2.90444 -0.00005 0.00000 -0.00130 -0.00118 2.90325 R113 2.07508 0.00003 0.00000 -0.00026 -0.00026 2.07482 R114 2.09129 -0.00000 0.00000 0.00043 0.00043 2.09172 R115 2.07670 -0.00001 0.00000 -0.00093 -0.00093 2.07577 R116 2.91449 0.00002 0.00000 0.00141 0.00118 2.91567 R117 2.08179 0.00000 0.00000 -0.00000 -0.00000 2.08179 R118 2.08275 0.00001 0.00000 -0.00006 -0.00006 2.08268 R119 2.93452 0.00007 0.00000 0.00092 0.00062 2.93514 R120 2.08192 -0.00000 0.00000 0.00001 0.00001 2.08193 R121 2.08197 0.00000 0.00000 -0.00001 -0.00001 2.08196 A1 1.85888 -0.00003 0.00000 0.00187 0.00180 1.86068 A2 1.69093 0.00003 0.00000 0.00298 0.00301 1.69394 A3 1.77287 -0.00030 0.00000 0.00391 0.00394 1.77681 A4 2.04580 -0.00085 0.00000 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-0.00002 0.00000 -0.04208 -0.04210 0.66879 D366 -0.40334 0.00003 0.00000 0.04382 0.04380 -0.35954 D367 -2.52944 0.00002 0.00000 0.04478 0.04479 -2.48464 D368 1.63122 0.00002 0.00000 0.04695 0.04690 1.67812 D369 1.66749 0.00003 0.00000 0.04786 0.04782 1.71531 D370 -0.45861 0.00002 0.00000 0.04882 0.04881 -0.40980 D371 -2.58113 0.00003 0.00000 0.05099 0.05092 -2.53022 D372 -2.51960 0.00002 0.00000 0.04776 0.04780 -2.47180 D373 1.63749 0.00002 0.00000 0.04872 0.04879 1.68628 D374 -0.48504 0.00002 0.00000 0.05089 0.05089 -0.43415 D375 3.13621 0.00002 0.00000 -0.00173 -0.00155 3.13467 D376 -1.05213 -0.00001 0.00000 -0.00266 -0.00247 -1.05461 D377 1.04063 -0.00002 0.00000 -0.00267 -0.00248 1.03815 D378 1.04420 0.00031 0.00000 0.00613 0.00589 1.05010 D379 3.13905 0.00028 0.00000 0.00520 0.00496 -3.13918 D380 -1.05137 0.00027 0.00000 0.00519 0.00496 -1.04642 D381 -1.05526 -0.00026 0.00000 0.00032 0.00037 -1.05489 D382 1.03958 -0.00029 0.00000 -0.00061 -0.00056 1.03902 D383 3.13234 -0.00030 0.00000 -0.00061 -0.00057 3.13178 D384 -3.13685 0.00017 0.00000 0.00563 0.00539 -3.13147 D385 -1.04342 0.00019 0.00000 0.00534 0.00510 -1.03833 D386 1.05305 0.00021 0.00000 0.00584 0.00560 1.05865 D387 -1.04930 -0.00008 0.00000 -0.00365 -0.00344 -1.05275 D388 1.04412 -0.00007 0.00000 -0.00394 -0.00373 1.04039 D389 3.14059 -0.00005 0.00000 -0.00343 -0.00322 3.13737 D390 1.05485 -0.00016 0.00000 -0.00455 -0.00452 1.05034 D391 -3.13491 -0.00014 0.00000 -0.00483 -0.00480 -3.13971 D392 -1.03843 -0.00013 0.00000 -0.00433 -0.00430 -1.04273 D393 -1.04554 -0.00021 0.00000 -0.01042 -0.01038 -1.05592 D394 1.04933 -0.00021 0.00000 -0.01113 -0.01109 1.03824 D395 -3.13900 -0.00020 0.00000 -0.00998 -0.00994 3.13425 D396 -3.13160 -0.00010 0.00000 -0.00851 -0.00831 -3.13991 D397 -1.03673 -0.00010 0.00000 -0.00921 -0.00901 -1.04574 D398 1.05812 -0.00008 0.00000 -0.00807 -0.00786 1.05026 D399 1.04477 0.00026 0.00000 -0.00286 -0.00310 1.04167 D400 3.13964 0.00026 0.00000 -0.00356 -0.00381 3.13584 D401 -1.04869 0.00027 0.00000 -0.00241 -0.00266 -1.05134 D402 -1.53710 -0.00009 0.00000 -0.11095 -0.11146 -1.64856 D403 2.66801 -0.00006 0.00000 -0.10847 -0.10932 2.55869 D404 0.52792 -0.00005 0.00000 -0.10945 -0.11002 0.41790 D405 1.35036 -0.00006 0.00000 -0.00766 -0.00732 1.34303 D406 -0.72771 -0.00003 0.00000 -0.00518 -0.00519 -0.73290 D407 -2.86781 -0.00002 0.00000 -0.00616 -0.00589 -2.87369 D408 1.50324 0.00004 0.00000 0.09906 0.09814 1.60137 D409 -0.55183 0.00005 0.00000 0.10025 0.09944 -0.45240 D410 -2.69224 0.00005 0.00000 0.09858 0.09748 -2.59476 D411 -1.40082 -0.00001 0.00000 -0.00271 -0.00231 -1.40314 D412 2.82729 0.00000 0.00000 -0.00152 -0.00101 2.82628 D413 0.68688 -0.00000 0.00000 -0.00319 -0.00297 0.68392 D414 2.58818 -0.00001 0.00000 0.01078 0.01093 2.59911 D415 -1.60153 -0.00002 0.00000 0.01134 0.01148 -1.59005 D416 0.46337 -0.00003 0.00000 0.00977 0.00997 0.47334 D417 0.52951 -0.00001 0.00000 0.01281 0.01276 0.54227 D418 2.62299 -0.00002 0.00000 0.01337 0.01331 2.63629 D419 -1.59529 -0.00003 0.00000 0.01180 0.01180 -1.58349 D420 -1.64013 -0.00000 0.00000 0.01145 0.01144 -1.62869 D421 0.45335 -0.00001 0.00000 0.01201 0.01200 0.46534 D422 2.51825 -0.00002 0.00000 0.01044 0.01049 2.52874 D423 -0.36273 0.00003 0.00000 0.00968 0.00930 -0.35343 D424 -2.47799 0.00000 0.00000 0.00957 0.00947 -2.46852 D425 1.71444 0.00001 0.00000 0.00986 0.00970 1.72415 D426 1.70285 -0.00002 0.00000 0.00768 0.00744 1.71030 D427 -0.41241 -0.00005 0.00000 0.00757 0.00761 -0.40480 D428 -2.50316 -0.00004 0.00000 0.00785 0.00784 -2.49532 D429 -2.42666 0.00003 0.00000 0.00823 0.00788 -2.41877 D430 1.74127 0.00000 0.00000 0.00812 0.00805 1.74932 D431 -0.34949 0.00001 0.00000 0.00840 0.00828 -0.34120 D432 -0.05922 -0.00001 0.00000 -0.01147 -0.01136 -0.07058 D433 2.04081 -0.00000 0.00000 -0.01199 -0.01203 2.02877 D434 -2.13750 -0.00001 0.00000 -0.01216 -0.01215 -2.14964 D435 -2.17109 0.00000 0.00000 -0.01259 -0.01249 -2.18358 D436 -0.07106 0.00001 0.00000 -0.01311 -0.01316 -0.08422 D437 2.03382 0.00000 0.00000 -0.01328 -0.01327 2.02055 D438 2.00103 -0.00001 0.00000 -0.01338 -0.01328 1.98775 D439 -2.18213 -0.00000 0.00000 -0.01390 -0.01395 -2.19608 D440 -0.07725 -0.00001 0.00000 -0.01407 -0.01406 -0.09131 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.882743 0.001800 NO RMS Displacement 0.096405 0.001200 NO Predicted change in Energy=-2.123477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.477421 1.136793 0.625305 2 1 0 0.877765 -0.012484 0.053355 3 8 0 -0.763783 0.985805 0.923818 4 3 0 -2.110277 -0.264179 0.263165 5 8 0 -0.673846 -1.405624 -0.430363 6 6 0 0.526754 -1.376862 -0.025285 7 8 0 -3.543329 -1.557995 -0.679361 8 8 0 -2.704618 -0.937273 2.113019 9 6 0 -4.847879 -1.732384 -0.126526 10 1 0 -5.591675 -1.203296 -0.753064 11 1 0 -4.837267 -1.274180 0.872521 12 6 0 -3.247063 -2.686657 -1.494744 13 1 0 -3.730367 -2.573313 -2.488331 14 1 0 -2.156040 -2.715974 -1.614764 15 6 0 -2.337463 -0.155350 3.254914 16 1 0 -2.106787 0.857384 2.898613 17 1 0 -3.182983 -0.125551 3.972319 18 6 0 -2.300574 -2.305852 2.305176 19 1 0 -1.696382 -2.592400 1.430526 20 1 0 -3.198505 -2.947785 2.342474 21 6 0 1.441540 1.127461 1.745811 22 6 0 2.224789 1.058370 2.672907 23 6 0 0.478085 3.582941 0.071567 24 1 0 1.114533 3.786900 0.952341 25 1 0 -0.570578 3.595934 0.412511 26 6 0 0.803586 2.175618 -0.485676 27 6 0 0.708749 4.655919 -1.006138 28 1 0 0.468316 5.650556 -0.588790 29 6 0 2.181910 4.623761 -1.450769 30 1 0 2.840869 4.847204 -0.591189 31 1 0 2.366574 5.401632 -2.215101 32 6 0 2.275663 2.164740 -0.936704 33 1 0 2.538257 1.170651 -1.335549 34 1 0 2.935727 2.349392 -0.070763 35 6 0 2.513900 3.232761 -2.019830 36 1 0 3.572980 3.203270 -2.333172 37 6 0 1.608371 2.945138 -3.231309 38 1 0 1.787946 3.693725 -4.025593 39 1 0 1.851171 1.953365 -3.656798 40 6 0 -0.102466 1.915780 -1.705737 41 1 0 -1.152303 1.921943 -1.377199 42 1 0 0.099887 0.908457 -2.106706 43 6 0 -0.198096 4.369563 -2.216710 44 1 0 -1.260214 4.404807 -1.909587 45 1 0 -0.055285 5.146923 -2.990611 46 6 0 0.134334 2.980069 -2.789233 47 1 0 -0.518803 2.771030 -3.655927 48 6 0 3.037105 -1.651305 -0.265134 49 1 0 3.191482 -0.559389 -0.283486 50 1 0 3.075976 -1.957767 0.796406 51 6 0 4.151391 -2.354305 -1.058801 52 1 0 5.132852 -2.082342 -0.630876 53 6 0 1.655660 -1.998686 -0.854606 54 6 0 1.605698 -1.581138 -2.335059 55 1 0 1.726136 -0.487774 -2.416577 56 1 0 0.614427 -1.828141 -2.751923 57 6 0 4.087729 -1.907876 -2.531535 58 1 0 4.900054 -2.387259 -3.108892 59 1 0 4.239402 -0.814450 -2.601245 60 6 0 2.719188 -2.286853 -3.128026 61 1 0 2.674426 -1.967144 -4.184562 62 6 0 2.524921 -3.811065 -3.040577 63 1 0 1.550601 -4.093232 -3.480898 64 1 0 3.309284 -4.329216 -3.623072 65 6 0 3.955164 -3.878564 -0.975397 66 1 0 4.015975 -4.209818 0.077946 67 1 0 4.760418 -4.397517 -1.527901 68 6 0 1.471902 -3.538530 -0.778547 69 1 0 1.488749 -3.860410 0.279834 70 1 0 0.480800 -3.804985 -1.186232 71 6 0 2.584177 -4.251932 -1.567000 72 1 0 2.434693 -5.344547 -1.499154 73 1 0 0.704564 -1.526851 1.074334 74 6 0 -1.127829 -0.872487 3.842408 75 6 0 -1.499470 -2.346012 3.618675 76 6 0 -5.116781 -3.258355 -0.107751 77 6 0 -3.840278 -3.868283 -0.728043 78 1 0 -6.005379 -3.502829 -0.712868 79 1 0 -5.298356 -3.632140 0.912550 80 1 0 -4.048314 -4.736564 -1.374050 81 1 0 -3.137358 -4.186688 0.059454 82 1 0 -0.950500 -0.624606 4.901717 83 1 0 -0.231631 -0.598764 3.261757 84 1 0 -2.130968 -2.711552 4.446970 85 1 0 -0.620171 -3.006650 3.547279 86 6 0 3.204002 0.967032 3.769216 87 6 0 4.347346 0.021601 3.337549 88 1 0 5.100198 -0.057852 4.142741 89 1 0 3.959637 -0.989214 3.121313 90 1 0 4.846220 0.397037 2.427661 91 6 0 3.777439 2.370875 4.060516 92 1 0 4.522211 2.315938 4.875050 93 1 0 4.270816 2.786569 3.164647 94 1 0 2.976977 3.066307 4.367234 95 6 0 2.517577 0.408355 5.034489 96 1 0 1.695193 1.068532 5.359689 97 1 0 2.095790 -0.593541 4.843697 98 1 0 3.247953 0.329666 5.859942 99 8 0 -3.373506 1.229760 -0.364855 100 6 0 -4.064476 1.385403 -1.597397 101 1 0 -3.461705 2.019443 -2.279402 102 6 0 -3.554140 2.447646 0.348638 103 1 0 -2.840446 3.203727 -0.031087 104 1 0 -3.326417 2.257008 1.406177 105 6 0 -5.380923 2.081432 -1.219458 106 1 0 -5.747561 2.733352 -2.028268 107 1 0 -6.161435 1.332106 -1.009804 108 6 0 -5.013382 2.864567 0.070531 109 1 0 -5.098214 3.955325 -0.059148 110 1 0 -5.671616 2.575268 0.905294 111 1 0 -4.179604 0.387946 -2.041596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0722283 0.0611107 0.0540181 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6631.3940669143 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6631.1321679167 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71006 LenP2D= 175203. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.01D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999787 0.020585 -0.001485 0.000723 Ang= 2.37 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105993408. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 5941. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 5171 1203. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 5941. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 5940 4028. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79187926 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71006 LenP2D= 175203. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000082196 0.000189636 -0.000157462 2 1 0.000020036 -0.000147757 0.000106333 3 8 0.000021564 0.000045337 -0.000008031 4 3 -0.000154529 -0.000043853 0.000127018 5 8 -0.000052555 0.000081947 0.000181393 6 6 -0.000061590 0.000049818 -0.000118917 7 8 0.000032135 0.000410348 -0.000208356 8 8 0.000157321 -0.000135698 -0.000120028 9 6 0.000049723 -0.000228888 -0.000028298 10 1 -0.000009028 0.000016810 0.000012524 11 1 -0.000014522 -0.000012541 0.000033962 12 6 -0.000117614 -0.000118956 0.000114845 13 1 -0.000002570 0.000009969 0.000019130 14 1 0.000077292 -0.000038226 0.000013233 15 6 -0.000141313 -0.000074820 0.000091622 16 1 0.000081790 -0.000002740 0.000018998 17 1 0.000023577 -0.000023980 -0.000029929 18 6 0.000073780 0.000029123 0.000132750 19 1 -0.000007425 0.000037418 0.000037602 20 1 -0.000009137 0.000037731 -0.000006206 21 6 -0.000073017 -0.000086404 -0.000074184 22 6 -0.000002286 -0.000306374 -0.000020414 23 6 -0.000010119 0.000009578 -0.000011493 24 1 -0.000010142 0.000001481 0.000008951 25 1 0.000061041 -0.000039699 0.000014106 26 6 -0.000030506 -0.000015630 -0.000037451 27 6 0.000007184 -0.000007504 0.000013424 28 1 0.000000982 0.000003177 0.000000823 29 6 -0.000000627 0.000001573 0.000004632 30 1 0.000000708 0.000000334 -0.000001704 31 1 0.000003139 0.000003537 0.000000480 32 6 -0.000006696 0.000003067 -0.000028857 33 1 0.000003551 0.000012516 0.000009224 34 1 0.000007128 -0.000000312 0.000018401 35 6 0.000011915 -0.000002855 0.000001206 36 1 -0.000000080 0.000002558 -0.000001456 37 6 0.000003970 0.000002381 -0.000000456 38 1 0.000001572 0.000000584 -0.000000667 39 1 -0.000004821 0.000004681 -0.000003672 40 6 -0.000018623 0.000034043 0.000069639 41 1 -0.000132108 0.000020212 -0.000029341 42 1 0.000005502 -0.000061581 0.000041590 43 6 0.000008887 0.000004446 0.000004060 44 1 -0.000013300 -0.000001635 0.000006403 45 1 0.000001928 0.000002261 0.000001615 46 6 0.000002402 -0.000003352 -0.000002744 47 1 0.000001342 0.000005419 -0.000006081 48 6 0.000028030 -0.000224449 0.000286969 49 1 -0.000032282 -0.000052786 0.000020156 50 1 -0.000042519 0.000209672 -0.000232095 51 6 0.000076816 0.000024845 -0.000051088 52 1 -0.000014435 0.000001992 0.000008568 53 6 -0.000061557 0.000090262 -0.000078987 54 6 0.000044346 -0.000022593 0.000003802 55 1 0.000008576 -0.000000521 -0.000002131 56 1 0.000007554 -0.000049274 -0.000068282 57 6 -0.000044006 -0.000019063 0.000004502 58 1 -0.000000404 0.000004332 -0.000019962 59 1 0.000004368 0.000001428 -0.000000550 60 6 -0.000000117 0.000005873 0.000006839 61 1 -0.000003254 0.000004401 -0.000006194 62 6 -0.000004229 0.000013852 0.000000836 63 1 0.000003239 -0.000000260 -0.000002267 64 1 -0.000002724 0.000002479 -0.000001173 65 6 -0.000013484 0.000015302 0.000000880 66 1 0.000004143 0.000007161 0.000002249 67 1 -0.000000965 -0.000009859 -0.000006257 68 6 0.000005874 0.000013832 0.000021446 69 1 -0.000003710 0.000008057 -0.000000909 70 1 -0.000025356 -0.000051196 -0.000033087 71 6 -0.000005341 -0.000005589 -0.000002482 72 1 0.000003565 -0.000001903 -0.000004452 73 1 0.000045564 0.000053204 0.000044738 74 6 0.000227927 0.000045839 0.000240623 75 6 -0.000241171 -0.000033582 -0.000133343 76 6 -0.000047733 0.000085572 0.000062857 77 6 0.000084489 -0.000080010 -0.000080519 78 1 -0.000019166 0.000015984 -0.000073401 79 1 0.000024343 0.000056972 -0.000002065 80 1 0.000029323 -0.000000317 -0.000008050 81 1 -0.000010657 -0.000002122 0.000009994 82 1 0.000037972 -0.000010132 -0.000092939 83 1 0.000135138 -0.000155737 -0.000006273 84 1 0.000062229 0.000036720 -0.000019562 85 1 0.000011092 -0.000029433 0.000008378 86 6 0.000251962 0.000252124 0.000263326 87 6 -0.000148969 0.000606345 -0.000172143 88 1 0.000007984 -0.000009727 0.000079465 89 1 -0.000004262 -0.000028140 -0.000044162 90 1 0.000089904 -0.000197802 0.000076293 91 6 -0.000161628 -0.000087429 -0.000196395 92 1 0.000001724 -0.000011529 -0.000003187 93 1 -0.000019933 0.000039953 -0.000054110 94 1 -0.000010264 -0.000060535 -0.000016255 95 6 -0.000130566 -0.000149167 0.000176299 96 1 -0.000180834 -0.000092930 -0.000003167 97 1 0.000054907 0.000017901 0.000076783 98 1 0.000014042 0.000052722 0.000033186 99 8 0.000513494 0.000335901 -0.000171370 100 6 0.000010548 -0.000076773 -0.000118738 101 1 0.000112511 -0.000012704 0.000037782 102 6 -0.000288831 0.000118275 0.000248857 103 1 -0.000067161 -0.000072121 0.000002132 104 1 -0.000033913 0.000027888 -0.000022899 105 6 0.000029321 -0.000106181 -0.000085442 106 1 0.000017078 -0.000044734 -0.000021492 107 1 -0.000016937 -0.000014301 0.000000075 108 6 -0.000007144 -0.000075331 0.000006393 109 1 -0.000061851 -0.000006411 0.000014985 110 1 0.000031377 -0.000005344 -0.000024292 111 1 0.000022297 -0.000016082 -0.000066905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606345 RMS 0.000093815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073740 RMS 0.000143489 Search for a saddle point. Step number 17 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02016 0.00002 0.00017 0.00020 0.00063 Eigenvalues --- 0.00077 0.00094 0.00163 0.00225 0.00265 Eigenvalues --- 0.00317 0.00361 0.00381 0.00386 0.00406 Eigenvalues --- 0.00430 0.00499 0.00526 0.00577 0.00621 Eigenvalues --- 0.00634 0.00765 0.00840 0.00878 0.00895 Eigenvalues --- 0.00907 0.00924 0.00941 0.00985 0.01015 Eigenvalues --- 0.01039 0.01069 0.01079 0.01081 0.01085 Eigenvalues --- 0.01123 0.01288 0.01407 0.01502 0.01645 Eigenvalues --- 0.01953 0.02030 0.02074 0.02099 0.02128 Eigenvalues --- 0.02147 0.02159 0.02177 0.02271 0.02426 Eigenvalues --- 0.02551 0.02802 0.02904 0.03157 0.03158 Eigenvalues --- 0.03234 0.03310 0.03348 0.03424 0.03438 Eigenvalues --- 0.03569 0.03628 0.03666 0.03725 0.03815 Eigenvalues --- 0.03836 0.03845 0.03847 0.03863 0.03877 Eigenvalues --- 0.03893 0.03926 0.03959 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04360 0.04401 Eigenvalues --- 0.04439 0.04475 0.04502 0.04510 0.04515 Eigenvalues --- 0.04519 0.04549 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04720 0.04923 Eigenvalues --- 0.05056 0.05073 0.05117 0.05137 0.05163 Eigenvalues --- 0.05177 0.05225 0.05273 0.05333 0.05407 Eigenvalues --- 0.05447 0.05625 0.05637 0.05806 0.05839 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06019 Eigenvalues --- 0.06062 0.06066 0.06090 0.06148 0.06209 Eigenvalues --- 0.06258 0.06268 0.06296 0.06396 0.06680 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07090 0.07098 Eigenvalues --- 0.07100 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07656 0.07721 0.07725 0.07742 0.07752 Eigenvalues --- 0.07790 0.07875 0.07907 0.07971 0.07980 Eigenvalues --- 0.08068 0.08095 0.08112 0.08144 0.08163 Eigenvalues --- 0.08231 0.08250 0.08276 0.08292 0.08336 Eigenvalues --- 0.08396 0.08515 0.08700 0.08839 0.08932 Eigenvalues --- 0.09017 0.09025 0.09283 0.09306 0.09383 Eigenvalues --- 0.09397 0.09858 0.09862 0.10029 0.10089 Eigenvalues --- 0.10189 0.10288 0.10463 0.11254 0.11536 Eigenvalues --- 0.12126 0.12130 0.12512 0.12685 0.14205 Eigenvalues --- 0.14297 0.14865 0.14874 0.15501 0.16044 Eigenvalues --- 0.17057 0.17234 0.17366 0.17455 0.17595 Eigenvalues --- 0.17874 0.18289 0.18938 0.19641 0.20672 Eigenvalues --- 0.20795 0.20934 0.20995 0.21149 0.21153 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22505 Eigenvalues --- 0.22671 0.22762 0.22934 0.23223 0.23277 Eigenvalues --- 0.24207 0.24358 0.24454 0.24477 0.24526 Eigenvalues --- 0.24571 0.24591 0.24651 0.24866 0.24936 Eigenvalues --- 0.26086 0.26801 0.26847 0.26902 0.26956 Eigenvalues --- 0.27123 0.27155 0.27584 0.27602 0.27789 Eigenvalues --- 0.27915 0.27995 0.28165 0.28225 0.28868 Eigenvalues --- 0.29244 0.29393 0.29836 0.30084 0.30303 Eigenvalues --- 0.30495 0.30746 0.30840 0.31212 0.31339 Eigenvalues --- 0.32023 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32517 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33056 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33266 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33441 Eigenvalues --- 0.33487 0.33499 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33862 Eigenvalues --- 0.33878 0.33915 0.33938 0.34011 0.34096 Eigenvalues --- 0.34315 0.34496 0.34727 0.34836 0.35109 Eigenvalues --- 0.35196 0.35338 0.35414 0.35678 0.51589 Eigenvalues --- 0.62413 1.06220 Eigenvectors required to have negative eigenvalues: R5 R1 D62 R7 D66 1 -0.56227 0.55534 -0.12174 -0.12133 0.11967 D73 D75 D65 D23 D63 1 0.11759 -0.11598 -0.11578 -0.11386 0.11371 RFO step: Lambda0=4.290155902D-07 Lambda=-1.72906633D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03938968 RMS(Int)= 0.00056529 Iteration 2 RMS(Cart)= 0.00110428 RMS(Int)= 0.00002462 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00002461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54113 -0.00002 0.00000 0.00183 0.00186 2.54299 R2 2.42923 -0.00049 0.00000 -0.00076 -0.00074 2.42849 R3 2.79344 -0.00030 0.00000 0.00053 0.00053 2.79397 R4 2.93962 0.00004 0.00000 -0.00079 -0.00079 2.93883 R5 2.66640 0.00009 0.00000 -0.00075 -0.00073 2.66567 R6 3.68955 -0.00043 0.00000 0.00497 0.00497 3.69452 R7 3.70657 -0.00007 0.00000 -0.00094 -0.00098 3.70559 R8 4.06003 0.00005 0.00000 -0.00815 -0.00818 4.05186 R9 3.88579 -0.00033 0.00000 -0.00431 -0.00431 3.88148 R10 3.88292 -0.00025 0.00000 -0.01435 -0.01435 3.86857 R11 2.39508 0.00003 0.00000 0.00025 0.00023 2.39531 R12 4.35733 -0.00009 0.00000 0.00181 0.00184 4.35917 R13 2.89620 -0.00015 0.00000 -0.00054 -0.00054 2.89565 R14 2.12397 -0.00002 0.00000 -0.00023 -0.00023 2.12374 R15 2.69767 -0.00004 0.00000 -0.00219 -0.00222 2.69545 R16 2.69012 -0.00003 0.00000 -0.00099 -0.00099 2.68914 R17 2.70576 -0.00004 0.00000 -0.00031 -0.00031 2.70546 R18 2.72093 0.00002 0.00000 0.00002 0.00002 2.72095 R19 2.09215 0.00000 0.00000 0.00054 0.00054 2.09269 R20 2.07712 -0.00003 0.00000 -0.00034 -0.00034 2.07678 R21 2.92831 0.00014 0.00000 0.00098 0.00095 2.92927 R22 2.09891 0.00002 0.00000 0.00006 0.00006 2.09897 R23 2.07491 0.00005 0.00000 -0.00002 0.00001 2.07492 R24 2.88824 -0.00004 0.00000 0.00095 0.00098 2.88922 R25 2.07508 0.00002 0.00000 -0.00011 -0.00011 2.07497 R26 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 R27 2.87999 0.00010 0.00000 -0.00006 -0.00005 2.87993 R28 2.08056 0.00003 0.00000 0.00008 0.00008 2.08065 R29 2.08706 0.00003 0.00000 -0.00012 -0.00012 2.08693 R30 2.90837 0.00010 0.00000 -0.00005 -0.00005 2.90832 R31 2.29721 -0.00030 0.00000 0.00006 0.00006 2.29727 R32 2.78316 -0.00029 0.00000 0.00009 0.00009 2.78324 R33 2.08935 -0.00001 0.00000 0.00000 0.00000 2.08935 R34 2.08394 -0.00006 0.00000 -0.00006 -0.00006 2.08388 R35 2.92574 0.00002 0.00000 -0.00009 -0.00009 2.92565 R36 2.90670 0.00001 0.00000 0.00014 0.00014 2.90684 R37 2.90954 -0.00000 0.00000 0.00002 0.00002 2.90955 R38 2.91349 0.00012 0.00000 0.00042 0.00042 2.91391 R39 2.08837 -0.00000 0.00000 -0.00001 -0.00001 2.08836 R40 2.90854 0.00000 0.00000 0.00001 0.00001 2.90855 R41 2.90911 0.00001 0.00000 0.00001 0.00001 2.90912 R42 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 R43 2.09017 -0.00000 0.00000 -0.00001 -0.00001 2.09016 R44 2.90854 -0.00002 0.00000 -0.00002 -0.00002 2.90852 R45 2.08406 0.00002 0.00000 0.00006 0.00006 2.08411 R46 2.08696 -0.00001 0.00000 0.00002 0.00002 2.08698 R47 2.90956 -0.00001 0.00000 -0.00009 -0.00009 2.90946 R48 2.08787 -0.00000 0.00000 -0.00000 -0.00000 2.08787 R49 2.90944 0.00001 0.00000 0.00002 0.00002 2.90946 R50 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09027 R51 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 R52 2.90885 0.00002 0.00000 0.00009 0.00009 2.90894 R53 2.07881 0.00014 0.00000 0.00048 0.00048 2.07929 R54 2.08421 -0.00003 0.00000 0.00002 0.00002 2.08423 R55 2.90474 -0.00000 0.00000 -0.00002 -0.00002 2.90472 R56 2.09040 0.00001 0.00000 0.00004 0.00004 2.09044 R57 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 R58 2.90857 -0.00001 0.00000 -0.00005 -0.00005 2.90852 R59 2.08851 -0.00001 0.00000 -0.00002 -0.00002 2.08849 R60 2.08423 0.00005 0.00000 0.00018 0.00018 2.08441 R61 2.08923 0.00029 0.00000 0.00079 0.00079 2.09002 R62 2.90659 -0.00002 0.00000 -0.00009 -0.00009 2.90650 R63 2.91321 -0.00004 0.00000 -0.00029 -0.00029 2.91292 R64 2.08757 -0.00002 0.00000 -0.00005 -0.00005 2.08752 R65 2.91061 -0.00001 0.00000 0.00008 0.00008 2.91068 R66 2.90848 0.00002 0.00000 0.00010 0.00010 2.90857 R67 2.90833 -0.00005 0.00000 -0.00012 -0.00012 2.90820 R68 2.93405 -0.00004 0.00000 -0.00028 -0.00028 2.93377 R69 2.08436 0.00000 0.00000 0.00001 0.00001 2.08436 R70 2.08505 -0.00004 0.00000 -0.00009 -0.00009 2.08496 R71 2.90716 0.00000 0.00000 -0.00005 -0.00005 2.90712 R72 2.08985 -0.00001 0.00000 -0.00002 -0.00002 2.08984 R73 2.09021 -0.00000 0.00000 -0.00001 -0.00001 2.09020 R74 2.91063 0.00001 0.00000 0.00006 0.00006 2.91068 R75 2.08769 -0.00001 0.00000 -0.00002 -0.00002 2.08766 R76 2.90834 0.00001 0.00000 0.00005 0.00005 2.90839 R77 2.08967 -0.00000 0.00000 -0.00002 -0.00002 2.08965 R78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 R79 2.90877 -0.00000 0.00000 -0.00000 -0.00000 2.90877 R80 2.08980 0.00000 0.00000 0.00001 0.00001 2.08981 R81 2.08984 -0.00001 0.00000 -0.00002 -0.00002 2.08982 R82 2.90858 0.00001 0.00000 0.00008 0.00008 2.90867 R83 2.09074 0.00000 0.00000 0.00006 0.00006 2.09080 R84 2.08683 -0.00000 0.00000 -0.00005 -0.00005 2.08678 R85 2.90782 0.00000 0.00000 -0.00013 -0.00013 2.90769 R86 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 R87 2.90271 0.00013 0.00000 -0.00019 -0.00019 2.90253 R88 2.08301 0.00010 0.00000 0.00018 0.00018 2.08319 R89 2.08320 0.00015 0.00000 -0.00032 -0.00032 2.08289 R90 2.08597 -0.00001 0.00000 -0.00004 -0.00004 2.08593 R91 2.08274 -0.00001 0.00000 0.00008 0.00008 2.08282 R92 2.91914 0.00002 0.00000 0.00223 0.00224 2.92139 R93 2.08345 -0.00002 0.00000 -0.00025 -0.00025 2.08320 R94 2.08187 0.00002 0.00000 -0.00007 -0.00007 2.08180 R95 2.08257 -0.00001 0.00000 -0.00007 -0.00007 2.08250 R96 2.08353 -0.00001 0.00000 -0.00009 -0.00009 2.08344 R97 2.91986 0.00015 0.00000 0.00019 0.00019 2.92006 R98 2.91806 0.00011 0.00000 -0.00008 -0.00008 2.91798 R99 2.91791 -0.00019 0.00000 -0.00007 -0.00007 2.91784 R100 2.08850 -0.00005 0.00000 -0.00015 -0.00015 2.08835 R101 2.08626 -0.00004 0.00000 -0.00050 -0.00050 2.08577 R102 2.08532 0.00018 0.00000 0.00062 0.00062 2.08594 R103 2.08827 0.00000 0.00000 -0.00003 -0.00003 2.08824 R104 2.08625 -0.00007 0.00000 -0.00011 -0.00011 2.08614 R105 2.08594 0.00005 0.00000 0.00012 0.00012 2.08606 R106 2.08548 0.00019 0.00000 -0.00007 -0.00007 2.08540 R107 2.08565 0.00002 0.00000 -0.00012 -0.00012 2.08553 R108 2.08814 -0.00001 0.00000 0.00006 0.00006 2.08820 R109 2.68635 -0.00010 0.00000 0.00002 0.00002 2.68637 R110 2.68909 0.00004 0.00000 -0.00005 -0.00005 2.68904 R111 2.09621 0.00009 0.00000 0.00021 0.00021 2.09641 R112 2.90325 0.00010 0.00000 0.00063 0.00063 2.90388 R113 2.07482 -0.00005 0.00000 -0.00006 -0.00006 2.07476 R114 2.09172 0.00001 0.00000 0.00019 0.00019 2.09191 R115 2.07577 0.00002 0.00000 0.00006 0.00006 2.07583 R116 2.91567 -0.00005 0.00000 -0.00069 -0.00069 2.91498 R117 2.08179 0.00001 0.00000 0.00001 0.00001 2.08180 R118 2.08268 0.00000 0.00000 0.00001 0.00001 2.08270 R119 2.93514 -0.00016 0.00000 -0.00046 -0.00046 2.93468 R120 2.08193 0.00001 0.00000 0.00001 0.00001 2.08194 R121 2.08196 -0.00000 0.00000 0.00002 0.00002 2.08198 A1 1.86068 0.00027 0.00000 0.00025 0.00020 1.86088 A2 1.69394 0.00001 0.00000 -0.00109 -0.00110 1.69284 A3 1.77681 -0.00027 0.00000 -0.00131 -0.00127 1.77553 A4 2.04090 -0.00091 0.00000 -0.00123 -0.00124 2.03966 A5 2.03391 0.00019 0.00000 0.00018 0.00020 2.03411 A6 1.99196 0.00071 0.00000 0.00256 0.00257 1.99453 A7 2.45921 -0.00030 0.00000 -0.00205 -0.00205 2.45715 A8 2.29496 0.00002 0.00000 0.00157 0.00155 2.29651 A9 1.55795 0.00014 0.00000 0.00060 0.00056 1.55851 A10 1.67548 -0.00053 0.00000 -0.00334 -0.00331 1.67218 A11 1.63276 -0.00004 0.00000 -0.00546 -0.00547 1.62729 A12 1.55371 -0.00008 0.00000 -0.00067 -0.00068 1.55302 A13 1.91694 -0.00020 0.00000 0.00384 0.00383 1.92077 A14 2.44226 0.00005 0.00000 -0.00898 -0.00900 2.43326 A15 1.57554 0.00030 0.00000 -0.00034 -0.00034 1.57520 A16 1.46428 0.00014 0.00000 0.00705 0.00713 1.47141 A17 1.91268 0.00020 0.00000 0.00643 0.00642 1.91910 A18 2.17428 -0.00018 0.00000 -0.00503 -0.00505 2.16923 A19 1.61239 0.00011 0.00000 -0.00070 -0.00079 1.61160 A20 2.47509 0.00005 0.00000 0.00446 0.00455 2.47963 A21 1.84981 0.00016 0.00000 0.00097 0.00094 1.85075 A22 1.81238 -0.00008 0.00000 -0.00011 -0.00008 1.81230 A23 1.60596 -0.00007 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-0.00049 -1.06029 D312 1.05176 0.00000 0.00000 0.00011 0.00011 1.05188 D313 -3.14080 0.00000 0.00000 0.00007 0.00007 -3.14072 D314 -1.04163 0.00001 0.00000 0.00009 0.00009 -1.04154 D315 -3.11556 -0.00001 0.00000 -0.00002 -0.00002 -3.11558 D316 -1.02493 -0.00001 0.00000 -0.00006 -0.00006 -1.02499 D317 1.07424 -0.00000 0.00000 -0.00004 -0.00004 1.07419 D318 -1.05924 0.00000 0.00000 0.00003 0.00003 -1.05921 D319 1.03139 -0.00000 0.00000 -0.00001 -0.00001 1.03138 D320 3.13056 0.00000 0.00000 0.00000 0.00000 3.13056 D321 1.06500 0.00000 0.00000 0.00008 0.00008 1.06508 D322 3.12317 0.00000 0.00000 0.00006 0.00006 3.12324 D323 -1.04594 0.00000 0.00000 0.00008 0.00008 -1.04586 D324 -3.12677 -0.00000 0.00000 -0.00015 -0.00015 -3.12692 D325 -1.06860 -0.00000 0.00000 -0.00016 -0.00016 -1.06876 D326 1.04547 -0.00000 0.00000 -0.00015 -0.00015 1.04532 D327 -1.02804 -0.00000 0.00000 -0.00014 -0.00014 -1.02818 D328 1.03014 0.00000 0.00000 -0.00016 -0.00016 1.02998 D329 -3.13898 0.00000 0.00000 -0.00014 -0.00014 -3.13912 D330 -1.05088 0.00000 0.00000 0.00014 0.00014 -1.05074 D331 1.04239 -0.00000 0.00000 0.00005 0.00005 1.04244 D332 3.13149 -0.00000 0.00000 0.00022 0.00022 3.13171 D333 3.12184 0.00000 0.00000 0.00014 0.00014 3.12197 D334 -1.06807 -0.00000 0.00000 0.00004 0.00004 -1.06803 D335 1.02102 0.00000 0.00000 0.00021 0.00021 1.02123 D336 1.06436 0.00000 0.00000 0.00015 0.00015 1.06451 D337 -3.12555 -0.00000 0.00000 0.00005 0.00005 -3.12550 D338 -1.03645 0.00000 0.00000 0.00023 0.00023 -1.03623 D339 1.05130 -0.00000 0.00000 -0.00003 -0.00003 1.05128 D340 -1.03903 -0.00000 0.00000 0.00006 0.00006 -1.03896 D341 -3.13106 -0.00000 0.00000 -0.00004 -0.00004 -3.13109 D342 -3.12136 -0.00000 0.00000 0.00014 0.00014 -3.12123 D343 1.07149 0.00000 0.00000 0.00023 0.00023 1.07172 D344 -1.02054 0.00000 0.00000 0.00013 0.00013 -1.02041 D345 -1.06412 0.00000 0.00000 0.00006 0.00006 -1.06406 D346 3.12873 0.00000 0.00000 0.00015 0.00015 3.12889 D347 1.03671 0.00000 0.00000 0.00005 0.00005 1.03676 D348 -1.04812 0.00001 0.00000 0.00001 0.00001 -1.04811 D349 1.04406 0.00001 0.00000 -0.00005 -0.00005 1.04401 D350 3.14101 0.00001 0.00000 -0.00009 -0.00009 3.14092 D351 3.12231 0.00000 0.00000 0.00008 0.00008 3.12239 D352 -1.06869 0.00000 0.00000 0.00003 0.00003 -1.06867 D353 1.02825 0.00000 0.00000 -0.00002 -0.00002 1.02824 D354 1.05886 -0.00002 0.00000 -0.00019 -0.00019 1.05867 D355 -3.13214 -0.00002 0.00000 -0.00025 -0.00025 -3.13239 D356 -1.03519 -0.00002 0.00000 -0.00029 -0.00029 -1.03548 D357 0.57575 0.00010 0.00000 0.00027 0.00027 0.57601 D358 -1.48416 -0.00001 0.00000 -0.00055 -0.00055 -1.48471 D359 2.69023 0.00002 0.00000 -0.00011 -0.00011 2.69012 D360 2.69952 0.00007 0.00000 -0.00057 -0.00057 2.69895 D361 0.63961 -0.00004 0.00000 -0.00138 -0.00138 0.63823 D362 -1.46919 -0.00001 0.00000 -0.00094 -0.00094 -1.47013 D363 -1.44569 0.00007 0.00000 -0.00043 -0.00043 -1.44612 D364 2.77759 -0.00003 0.00000 -0.00124 -0.00124 2.77635 D365 0.66879 -0.00000 0.00000 -0.00080 -0.00080 0.66799 D366 -0.35954 -0.00001 0.00000 0.02790 0.02790 -0.33164 D367 -2.48464 -0.00001 0.00000 0.02745 0.02745 -2.45719 D368 1.67812 0.00000 0.00000 0.02832 0.02829 1.70641 D369 1.71531 0.00001 0.00000 0.03063 0.03062 1.74593 D370 -0.40980 0.00001 0.00000 0.03018 0.03017 -0.37962 D371 -2.53022 0.00002 0.00000 0.03105 0.03101 -2.49920 D372 -2.47180 -0.00002 0.00000 0.03048 0.03050 -2.44130 D373 1.68628 -0.00002 0.00000 0.03003 0.03006 1.71633 D374 -0.43415 -0.00001 0.00000 0.03089 0.03090 -0.40325 D375 3.13467 0.00006 0.00000 0.00702 0.00703 -3.14149 D376 -1.05461 0.00010 0.00000 0.00772 0.00773 -1.04688 D377 1.03815 0.00012 0.00000 0.00852 0.00852 1.04667 D378 1.05010 -0.00001 0.00000 0.00152 0.00148 1.05158 D379 -3.13918 0.00002 0.00000 0.00222 0.00219 -3.13699 D380 -1.04642 0.00005 0.00000 0.00301 0.00298 -1.04344 D381 -1.05489 -0.00012 0.00000 0.00277 0.00280 -1.05209 D382 1.03902 -0.00009 0.00000 0.00347 0.00350 1.04252 D383 3.13178 -0.00006 0.00000 0.00427 0.00429 3.13607 D384 -3.13147 -0.00009 0.00000 -0.00325 -0.00328 -3.13475 D385 -1.03833 -0.00011 0.00000 -0.00342 -0.00345 -1.04178 D386 1.05865 -0.00011 0.00000 -0.00326 -0.00330 1.05535 D387 -1.05275 -0.00007 0.00000 0.00149 0.00149 -1.05126 D388 1.04039 -0.00009 0.00000 0.00131 0.00132 1.04171 D389 3.13737 -0.00008 0.00000 0.00147 0.00148 3.13885 D390 1.05034 0.00018 0.00000 0.00132 0.00135 1.05169 D391 -3.13971 0.00016 0.00000 0.00115 0.00118 -3.13853 D392 -1.04273 0.00017 0.00000 0.00131 0.00134 -1.04140 D393 -1.05592 0.00006 0.00000 0.00466 0.00469 -1.05123 D394 1.03824 0.00003 0.00000 0.00492 0.00494 1.04319 D395 3.13425 -0.00002 0.00000 0.00367 0.00369 3.13794 D396 -3.13991 -0.00001 0.00000 0.00584 0.00584 -3.13407 D397 -1.04574 -0.00004 0.00000 0.00609 0.00609 -1.03965 D398 1.05026 -0.00009 0.00000 0.00484 0.00484 1.05510 D399 1.04167 0.00008 0.00000 0.00394 0.00391 1.04558 D400 3.13584 0.00006 0.00000 0.00419 0.00416 3.14000 D401 -1.05134 0.00001 0.00000 0.00295 0.00292 -1.04843 D402 -1.64856 0.00008 0.00000 -0.00487 -0.00485 -1.65341 D403 2.55869 0.00006 0.00000 -0.00584 -0.00582 2.55287 D404 0.41790 0.00001 0.00000 -0.00525 -0.00523 0.41267 D405 1.34303 0.00010 0.00000 0.00349 0.00347 1.34651 D406 -0.73290 0.00008 0.00000 0.00251 0.00251 -0.73040 D407 -2.87369 0.00002 0.00000 0.00311 0.00310 -2.87060 D408 1.60137 0.00001 0.00000 0.00804 0.00806 1.60943 D409 -0.45240 -0.00001 0.00000 0.00765 0.00767 -0.44473 D410 -2.59476 -0.00001 0.00000 0.00758 0.00761 -2.58715 D411 -1.40314 0.00001 0.00000 0.00165 0.00164 -1.40150 D412 2.82628 -0.00001 0.00000 0.00126 0.00125 2.82753 D413 0.68392 -0.00001 0.00000 0.00120 0.00119 0.68511 D414 2.59911 -0.00001 0.00000 -0.00481 -0.00481 2.59429 D415 -1.59005 0.00001 0.00000 -0.00487 -0.00487 -1.59492 D416 0.47334 0.00004 0.00000 -0.00442 -0.00442 0.46892 D417 0.54227 -0.00000 0.00000 -0.00484 -0.00484 0.53743 D418 2.63629 0.00002 0.00000 -0.00490 -0.00489 2.63140 D419 -1.58349 0.00004 0.00000 -0.00445 -0.00445 -1.58794 D420 -1.62869 -0.00002 0.00000 -0.00504 -0.00504 -1.63373 D421 0.46534 -0.00000 0.00000 -0.00510 -0.00510 0.46024 D422 2.52874 0.00002 0.00000 -0.00466 -0.00465 2.52409 D423 -0.35343 -0.00005 0.00000 -0.00417 -0.00417 -0.35759 D424 -2.46852 -0.00001 0.00000 -0.00406 -0.00407 -2.47259 D425 1.72415 -0.00002 0.00000 -0.00416 -0.00416 1.71999 D426 1.71030 0.00002 0.00000 -0.00378 -0.00378 1.70652 D427 -0.40480 0.00006 0.00000 -0.00368 -0.00367 -0.40847 D428 -2.49532 0.00004 0.00000 -0.00377 -0.00377 -2.49908 D429 -2.41877 -0.00005 0.00000 -0.00434 -0.00434 -2.42311 D430 1.74932 -0.00000 0.00000 -0.00424 -0.00423 1.74508 D431 -0.34120 -0.00002 0.00000 -0.00433 -0.00432 -0.34553 D432 -0.07058 0.00003 0.00000 0.00508 0.00507 -0.06551 D433 2.02877 0.00002 0.00000 0.00538 0.00538 2.03415 D434 -2.14964 0.00003 0.00000 0.00555 0.00555 -2.14410 D435 -2.18358 0.00001 0.00000 0.00534 0.00534 -2.17824 D436 -0.08422 0.00001 0.00000 0.00565 0.00565 -0.07857 D437 2.02055 0.00002 0.00000 0.00582 0.00582 2.02636 D438 1.98775 0.00002 0.00000 0.00549 0.00549 1.99324 D439 -2.19608 0.00002 0.00000 0.00579 0.00579 -2.19028 D440 -0.09131 0.00003 0.00000 0.00596 0.00596 -0.08534 Item Value Threshold Converged? Maximum Force 0.002074 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.330575 0.001800 NO RMS Displacement 0.039540 0.001200 NO Predicted change in Energy=-9.266348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.460972 1.141591 0.641555 2 1 0 0.874827 0.009289 0.043637 3 8 0 -0.780258 0.973145 0.928711 4 3 0 -2.111304 -0.284624 0.244187 5 8 0 -0.660992 -1.387422 -0.480797 6 6 0 0.536177 -1.355711 -0.065529 7 8 0 -3.524782 -1.581885 -0.713190 8 8 0 -2.687437 -0.998269 2.082028 9 6 0 -4.823895 -1.797679 -0.165214 10 1 0 -5.581852 -1.291784 -0.794435 11 1 0 -4.831527 -1.341652 0.834660 12 6 0 -3.217102 -2.678003 -1.566931 13 1 0 -3.721293 -2.546650 -2.547877 14 1 0 -2.128048 -2.678093 -1.706815 15 6 0 -2.331461 -0.228916 3.235737 16 1 0 -2.114473 0.792102 2.894995 17 1 0 -3.177085 -0.221981 3.953607 18 6 0 -2.261019 -2.363188 2.250473 19 1 0 -1.652483 -2.625180 1.371091 20 1 0 -3.147986 -3.020623 2.276412 21 6 0 1.417641 1.110130 1.768395 22 6 0 2.187930 1.006963 2.703196 23 6 0 0.445554 3.600128 0.144295 24 1 0 1.074879 3.788543 1.033609 25 1 0 -0.605295 3.598137 0.478589 26 6 0 0.784958 2.208327 -0.442710 27 6 0 0.675168 4.699032 -0.907302 28 1 0 0.424838 5.682137 -0.468995 29 6 0 2.151249 4.687686 -1.343197 30 1 0 2.803221 4.896419 -0.474638 31 1 0 2.334830 5.483990 -2.088569 32 6 0 2.259947 2.218582 -0.884165 33 1 0 2.532816 1.235582 -1.303172 34 1 0 2.912922 2.388795 -0.009915 35 6 0 2.497082 3.312392 -1.941417 36 1 0 3.558263 3.297690 -2.248625 37 6 0 1.601151 3.045596 -3.164752 38 1 0 1.780264 3.813050 -3.940927 39 1 0 1.853721 2.065337 -3.610744 40 6 0 -0.111823 1.969684 -1.674181 41 1 0 -1.163887 1.960503 -1.352058 42 1 0 0.100682 0.973450 -2.097036 43 6 0 -0.221998 4.433802 -2.129848 44 1 0 -1.286279 4.454521 -1.828879 45 1 0 -0.079928 5.229532 -2.884988 46 6 0 0.124083 3.060097 -2.731565 47 1 0 -0.521921 2.866211 -3.607072 48 6 0 3.049678 -1.609306 -0.286461 49 1 0 3.196969 -0.516211 -0.276030 50 1 0 3.078734 -1.942852 0.767635 51 6 0 4.176313 -2.286364 -1.085145 52 1 0 5.151719 -2.018942 -0.640898 53 6 0 1.676620 -1.950776 -0.898160 54 6 0 1.638990 -1.497790 -2.368455 55 1 0 1.754029 -0.402125 -2.422212 56 1 0 0.653161 -1.739695 -2.800804 57 6 0 4.124556 -1.805264 -2.547434 58 1 0 4.945643 -2.265934 -3.127608 59 1 0 4.270215 -0.709617 -2.589539 60 6 0 2.764437 -2.177991 -3.166769 61 1 0 2.728396 -1.833424 -4.215785 62 6 0 2.578589 -3.704993 -3.117642 63 1 0 1.610444 -3.982243 -3.574381 64 1 0 3.371851 -4.204460 -3.704389 65 6 0 3.988527 -3.813356 -1.040227 66 1 0 4.040912 -4.169491 0.005427 67 1 0 4.802489 -4.314046 -1.596789 68 6 0 1.501430 -3.492889 -0.860618 69 1 0 1.509631 -3.839770 0.189969 70 1 0 0.515778 -3.754718 -1.284131 71 6 0 2.625842 -4.180653 -1.654488 72 1 0 2.482571 -5.275463 -1.614252 73 1 0 0.706998 -1.527239 1.031924 74 6 0 -1.111173 -0.937277 3.811652 75 6 0 -1.459879 -2.412414 3.563609 76 6 0 -5.043332 -3.332122 -0.153017 77 6 0 -3.769688 -3.894985 -0.824524 78 1 0 -5.946816 -3.599942 -0.725062 79 1 0 -5.172778 -3.720732 0.869648 80 1 0 -3.975981 -4.746066 -1.493504 81 1 0 -3.041731 -4.224410 -0.064866 82 1 0 -0.938772 -0.704689 4.875333 83 1 0 -0.219075 -0.639114 3.237072 84 1 0 -2.085262 -2.801819 4.385614 85 1 0 -0.570004 -3.057555 3.481670 86 6 0 3.138887 0.855183 3.817589 87 6 0 4.236895 -0.150137 3.403542 88 1 0 4.963604 -0.280577 4.225817 89 1 0 3.797540 -1.134419 3.166057 90 1 0 4.779722 0.206416 2.510984 91 6 0 3.779682 2.223205 4.137311 92 1 0 4.501024 2.120429 4.968113 93 1 0 4.315804 2.620502 3.257874 94 1 0 3.010680 2.957863 4.433108 95 6 0 2.393226 0.325967 5.061782 96 1 0 1.597955 1.025732 5.371123 97 1 0 1.925980 -0.651856 4.853193 98 1 0 3.098169 0.204477 5.904028 99 8 0 -3.380407 1.205358 -0.355968 100 6 0 -4.068150 1.371793 -1.588916 101 1 0 -3.470603 2.025278 -2.257202 102 6 0 -3.585313 2.407275 0.377706 103 1 0 -2.883998 3.182736 0.014044 104 1 0 -3.358302 2.202176 1.432724 105 6 0 -5.396936 2.042305 -1.206702 106 1 0 -5.766178 2.705782 -2.004868 107 1 0 -6.168825 1.278478 -1.018514 108 6 0 -5.050123 2.804041 0.101421 109 1 0 -5.154380 3.895593 -0.005436 110 1 0 -5.706641 2.485059 0.926683 111 1 0 -4.167117 0.380227 -2.049800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0721481 0.0612627 0.0542258 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6635.3182197280 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6635.0559999343 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71017 LenP2D= 175323. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.02D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999918 -0.011653 0.002806 -0.004442 Ang= -1.46 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105530283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.40D-14 for 5920. Iteration 1 A*A^-1 deviation from orthogonality is 4.83D-15 for 5919 5717. Iteration 1 A^-1*A deviation from unit magnitude is 2.40D-14 for 5920. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 5656 731. Error on total polarization charges = 0.01655 SCF Done: E(RB3LYP) = -1945.79196601 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71017 LenP2D= 175323. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000003409 -0.000233171 -0.000025218 2 1 -0.000015584 0.000081365 0.000032160 3 8 0.000034924 -0.000005891 -0.000052968 4 3 0.000157490 -0.000041748 0.000025709 5 8 -0.000154011 -0.000067764 0.000047522 6 6 0.000068441 -0.000008704 -0.000043241 7 8 0.000044352 0.000055629 -0.000070024 8 8 -0.000072774 -0.000009380 0.000041174 9 6 -0.000001290 -0.000042419 0.000046718 10 1 -0.000004831 -0.000011999 0.000011103 11 1 -0.000003076 0.000018067 -0.000019805 12 6 -0.000051805 -0.000041343 0.000036281 13 1 -0.000001859 -0.000008263 -0.000000029 14 1 0.000039510 0.000003206 -0.000057077 15 6 -0.000034338 -0.000008974 0.000005604 16 1 0.000008850 -0.000002716 0.000024484 17 1 0.000006238 0.000008785 -0.000008193 18 6 0.000039508 -0.000035679 -0.000017366 19 1 -0.000003556 0.000012042 -0.000012097 20 1 -0.000022516 -0.000003596 -0.000003698 21 6 -0.000052971 0.000085014 -0.000019573 22 6 0.000027660 -0.000001838 0.000012739 23 6 -0.000009957 0.000001035 -0.000008888 24 1 0.000000472 -0.000003220 -0.000009898 25 1 -0.000006969 0.000017775 0.000015043 26 6 0.000005288 0.000045351 0.000045961 27 6 0.000002240 0.000005354 0.000002850 28 1 0.000000164 0.000000320 -0.000000139 29 6 0.000002247 -0.000000529 -0.000001042 30 1 -0.000000344 0.000001260 0.000001572 31 1 -0.000000020 -0.000000498 0.000001478 32 6 0.000009523 -0.000002682 -0.000003842 33 1 -0.000001150 -0.000005966 -0.000001731 34 1 -0.000001210 0.000006444 -0.000006974 35 6 -0.000004477 0.000003887 0.000003369 36 1 -0.000000350 0.000001642 0.000001607 37 6 -0.000001879 -0.000000955 0.000000007 38 1 -0.000001194 0.000000878 0.000000184 39 1 0.000001445 -0.000000848 0.000002782 40 6 0.000004200 0.000002904 -0.000010633 41 1 0.000009477 0.000010746 0.000004287 42 1 0.000020433 -0.000005286 0.000000223 43 6 0.000001161 -0.000004876 -0.000004646 44 1 0.000000322 -0.000002056 -0.000000770 45 1 0.000000136 -0.000000590 -0.000000432 46 6 -0.000004183 -0.000001661 0.000001886 47 1 -0.000001592 -0.000000929 -0.000000287 48 6 -0.000006899 0.000027218 -0.000026580 49 1 0.000008256 0.000009597 0.000002124 50 1 0.000036697 -0.000035782 0.000022819 51 6 -0.000014845 -0.000008195 0.000010761 52 1 0.000003882 0.000000056 0.000003652 53 6 -0.000002410 0.000019934 0.000001560 54 6 -0.000005130 -0.000004635 0.000007254 55 1 0.000006462 0.000004279 -0.000000550 56 1 0.000007509 0.000053143 0.000019657 57 6 0.000005896 0.000000479 -0.000000873 58 1 0.000000076 0.000001072 0.000003057 59 1 -0.000002563 0.000000502 0.000000254 60 6 -0.000001248 -0.000003633 0.000002726 61 1 -0.000001785 0.000000548 0.000001702 62 6 0.000006607 0.000001859 -0.000008345 63 1 -0.000001841 0.000001496 0.000000611 64 1 -0.000001867 0.000002583 0.000002105 65 6 0.000003859 -0.000000583 0.000000632 66 1 -0.000001601 -0.000000418 0.000000472 67 1 0.000000742 0.000001625 0.000000517 68 6 -0.000003886 0.000004574 0.000016133 69 1 0.000002503 -0.000001160 0.000001363 70 1 -0.000003456 0.000003000 0.000009299 71 6 -0.000003894 0.000000031 0.000000707 72 1 0.000000810 0.000000972 0.000000438 73 1 -0.000014102 0.000030308 -0.000004162 74 6 0.000014697 0.000017713 -0.000066545 75 6 -0.000026762 -0.000009563 0.000006659 76 6 -0.000000080 0.000026953 -0.000010626 77 6 -0.000003821 -0.000010313 -0.000006291 78 1 -0.000000583 0.000001457 -0.000017705 79 1 0.000004436 0.000017006 -0.000004127 80 1 0.000008286 0.000005405 -0.000008724 81 1 -0.000000853 -0.000004518 -0.000010952 82 1 0.000064903 -0.000018428 0.000021322 83 1 0.000055342 -0.000018245 0.000001315 84 1 0.000010988 0.000013243 -0.000000741 85 1 -0.000004552 -0.000007965 0.000012095 86 6 -0.000083076 -0.000046368 -0.000091710 87 6 -0.000012075 -0.000113157 -0.000042032 88 1 -0.000001792 -0.000006324 -0.000004038 89 1 -0.000022268 0.000046558 -0.000003526 90 1 -0.000030811 0.000027004 0.000014600 91 6 0.000061368 -0.000019292 0.000088723 92 1 0.000000061 -0.000003400 0.000002355 93 1 0.000015489 -0.000016054 -0.000000392 94 1 0.000001187 0.000011347 0.000011350 95 6 0.000044586 0.000279042 0.000091443 96 1 -0.000151877 -0.000057130 -0.000012860 97 1 0.000036568 -0.000070518 -0.000043317 98 1 0.000001056 0.000003676 -0.000004119 99 8 -0.000063304 0.000037124 0.000019594 100 6 0.000032204 -0.000045569 0.000020854 101 1 -0.000013197 0.000003640 0.000005612 102 6 0.000027084 -0.000011920 -0.000012594 103 1 0.000013241 0.000016013 0.000003749 104 1 -0.000011822 -0.000004604 -0.000007596 105 6 0.000001257 0.000012861 -0.000000264 106 1 0.000017526 -0.000009340 -0.000000793 107 1 -0.000015183 -0.000008858 0.000017442 108 6 -0.000000148 -0.000001157 0.000014010 109 1 -0.000010286 0.000002334 -0.000014649 110 1 0.000008061 0.000021327 0.000003862 111 1 -0.000012361 0.000023027 -0.000024884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279042 RMS 0.000034776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525852 RMS 0.000041235 Search for a saddle point. Step number 18 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02017 -0.00003 0.00014 0.00041 0.00071 Eigenvalues --- 0.00076 0.00095 0.00165 0.00227 0.00265 Eigenvalues --- 0.00317 0.00359 0.00382 0.00387 0.00406 Eigenvalues --- 0.00429 0.00497 0.00528 0.00574 0.00621 Eigenvalues --- 0.00630 0.00766 0.00841 0.00878 0.00895 Eigenvalues --- 0.00907 0.00923 0.00941 0.00984 0.01014 Eigenvalues --- 0.01038 0.01069 0.01080 0.01081 0.01085 Eigenvalues --- 0.01123 0.01286 0.01411 0.01502 0.01645 Eigenvalues --- 0.01954 0.02031 0.02074 0.02100 0.02128 Eigenvalues --- 0.02147 0.02159 0.02177 0.02270 0.02425 Eigenvalues --- 0.02551 0.02802 0.02904 0.03157 0.03158 Eigenvalues --- 0.03235 0.03311 0.03348 0.03424 0.03438 Eigenvalues --- 0.03569 0.03627 0.03665 0.03725 0.03815 Eigenvalues --- 0.03836 0.03845 0.03847 0.03863 0.03877 Eigenvalues --- 0.03893 0.03926 0.03959 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04359 0.04401 Eigenvalues --- 0.04440 0.04475 0.04502 0.04510 0.04515 Eigenvalues --- 0.04519 0.04549 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04718 0.04923 Eigenvalues --- 0.05056 0.05073 0.05116 0.05137 0.05163 Eigenvalues --- 0.05177 0.05225 0.05273 0.05333 0.05407 Eigenvalues --- 0.05447 0.05625 0.05637 0.05806 0.05839 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06019 Eigenvalues --- 0.06062 0.06066 0.06090 0.06149 0.06209 Eigenvalues --- 0.06257 0.06268 0.06296 0.06396 0.06680 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07090 0.07098 Eigenvalues --- 0.07100 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07656 0.07721 0.07725 0.07742 0.07752 Eigenvalues --- 0.07791 0.07875 0.07908 0.07972 0.07981 Eigenvalues --- 0.08069 0.08095 0.08111 0.08144 0.08163 Eigenvalues --- 0.08231 0.08248 0.08270 0.08291 0.08333 Eigenvalues --- 0.08396 0.08513 0.08698 0.08835 0.08932 Eigenvalues --- 0.09017 0.09025 0.09276 0.09305 0.09383 Eigenvalues --- 0.09397 0.09858 0.09861 0.10029 0.10089 Eigenvalues --- 0.10188 0.10288 0.10456 0.11255 0.11535 Eigenvalues --- 0.12126 0.12130 0.12506 0.12685 0.14195 Eigenvalues --- 0.14296 0.14865 0.14874 0.15500 0.16029 Eigenvalues --- 0.17056 0.17234 0.17366 0.17455 0.17595 Eigenvalues --- 0.17861 0.18291 0.18940 0.19624 0.20673 Eigenvalues --- 0.20795 0.20934 0.20998 0.21149 0.21153 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22504 Eigenvalues --- 0.22671 0.22762 0.22935 0.23219 0.23281 Eigenvalues --- 0.24207 0.24356 0.24455 0.24477 0.24526 Eigenvalues --- 0.24571 0.24590 0.24651 0.24871 0.24932 Eigenvalues --- 0.26086 0.26801 0.26847 0.26902 0.26954 Eigenvalues --- 0.27123 0.27155 0.27584 0.27601 0.27788 Eigenvalues --- 0.27915 0.27991 0.28170 0.28227 0.28866 Eigenvalues --- 0.29250 0.29396 0.29833 0.30084 0.30302 Eigenvalues --- 0.30494 0.30746 0.30842 0.31212 0.31339 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32519 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33056 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33266 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33441 Eigenvalues --- 0.33487 0.33499 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33861 Eigenvalues --- 0.33879 0.33915 0.33938 0.34011 0.34096 Eigenvalues --- 0.34314 0.34496 0.34726 0.34836 0.35109 Eigenvalues --- 0.35196 0.35341 0.35411 0.35679 0.51587 Eigenvalues --- 0.62413 1.06220 Eigenvectors required to have negative eigenvalues: R5 R1 D62 R7 D66 1 -0.56203 0.55543 -0.12207 -0.12132 0.11937 D73 D65 D75 D23 D63 1 0.11751 -0.11601 -0.11592 -0.11376 0.11331 RFO step: Lambda0=1.634334984D-07 Lambda=-5.37883085D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09510689 RMS(Int)= 0.01328688 Iteration 2 RMS(Cart)= 0.05179793 RMS(Int)= 0.00172018 Iteration 3 RMS(Cart)= 0.00305089 RMS(Int)= 0.00017606 Iteration 4 RMS(Cart)= 0.00000535 RMS(Int)= 0.00017603 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54299 0.00014 0.00000 0.00762 0.00756 2.55055 R2 2.42849 -0.00014 0.00000 0.00002 -0.00016 2.42833 R3 2.79397 -0.00010 0.00000 -0.00101 -0.00100 2.79296 R4 2.93883 -0.00003 0.00000 -0.00151 -0.00151 2.93732 R5 2.66567 0.00004 0.00000 0.00203 0.00211 2.66778 R6 3.69452 -0.00013 0.00000 -0.01134 -0.01142 3.68310 R7 3.70559 -0.00007 0.00000 -0.01316 -0.01281 3.69278 R8 4.05186 -0.00002 0.00000 -0.00627 -0.00615 4.04571 R9 3.88148 -0.00004 0.00000 0.00950 0.00950 3.89098 R10 3.86857 -0.00001 0.00000 -0.00247 -0.00247 3.86609 R11 2.39531 0.00009 0.00000 0.00054 0.00064 2.39595 R12 4.35917 -0.00004 0.00000 0.02357 0.02347 4.38264 R13 2.89565 0.00010 0.00000 0.00127 0.00127 2.89692 R14 2.12374 0.00001 0.00000 0.00025 0.00025 2.12399 R15 2.69545 0.00000 0.00000 -0.00130 -0.00119 2.69426 R16 2.68914 -0.00003 0.00000 -0.00083 -0.00095 2.68818 R17 2.70546 0.00002 0.00000 0.00181 0.00181 2.70727 R18 2.72095 -0.00003 0.00000 0.00027 0.00026 2.72121 R19 2.09269 0.00001 0.00000 0.00016 0.00016 2.09285 R20 2.07678 0.00001 0.00000 0.00035 0.00035 2.07713 R21 2.92927 0.00003 0.00000 0.00007 0.00014 2.92940 R22 2.09897 0.00000 0.00000 0.00007 0.00007 2.09905 R23 2.07492 0.00002 0.00000 0.00088 0.00060 2.07552 R24 2.88922 0.00001 0.00000 0.00078 0.00070 2.88992 R25 2.07497 0.00001 0.00000 0.00009 0.00009 2.07507 R26 2.09620 0.00000 0.00000 -0.00019 -0.00019 2.09601 R27 2.87993 0.00009 0.00000 0.00061 0.00062 2.88056 R28 2.08065 -0.00001 0.00000 0.00058 0.00058 2.08122 R29 2.08693 0.00002 0.00000 -0.00043 -0.00043 2.08651 R30 2.90832 0.00001 0.00000 -0.00198 -0.00199 2.90633 R31 2.29727 -0.00008 0.00000 -0.00017 -0.00017 2.29710 R32 2.78324 -0.00009 0.00000 -0.00047 -0.00047 2.78278 R33 2.08935 0.00001 0.00000 0.00011 0.00011 2.08945 R34 2.08388 0.00000 0.00000 0.00005 0.00005 2.08393 R35 2.92565 -0.00001 0.00000 0.00035 0.00035 2.92599 R36 2.90684 -0.00000 0.00000 -0.00038 -0.00038 2.90647 R37 2.90955 0.00000 0.00000 -0.00034 -0.00034 2.90922 R38 2.91391 -0.00002 0.00000 -0.00062 -0.00062 2.91330 R39 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 R40 2.90855 0.00000 0.00000 0.00002 0.00002 2.90857 R41 2.90912 -0.00000 0.00000 -0.00010 -0.00010 2.90902 R42 2.08986 -0.00000 0.00000 -0.00001 -0.00001 2.08985 R43 2.09016 0.00000 0.00000 -0.00001 -0.00001 2.09015 R44 2.90852 0.00001 0.00000 0.00008 0.00008 2.90860 R45 2.08411 -0.00001 0.00000 0.00028 0.00028 2.08439 R46 2.08698 0.00000 0.00000 0.00018 0.00018 2.08716 R47 2.90946 0.00000 0.00000 0.00012 0.00012 2.90958 R48 2.08787 -0.00000 0.00000 -0.00003 -0.00003 2.08783 R49 2.90946 -0.00001 0.00000 0.00006 0.00006 2.90952 R50 2.09027 -0.00000 0.00000 -0.00003 -0.00003 2.09025 R51 2.09035 -0.00000 0.00000 0.00001 0.00001 2.09037 R52 2.90894 -0.00001 0.00000 0.00001 0.00001 2.90895 R53 2.07929 -0.00001 0.00000 -0.00035 -0.00035 2.07894 R54 2.08423 -0.00000 0.00000 -0.00003 -0.00003 2.08420 R55 2.90472 0.00000 0.00000 0.00013 0.00013 2.90485 R56 2.09044 0.00000 0.00000 -0.00002 -0.00002 2.09042 R57 2.09035 -0.00000 0.00000 -0.00002 -0.00002 2.09033 R58 2.90852 0.00001 0.00000 0.00010 0.00010 2.90863 R59 2.08849 0.00000 0.00000 -0.00002 -0.00002 2.08847 R60 2.08441 -0.00001 0.00000 -0.00015 -0.00015 2.08427 R61 2.09002 -0.00003 0.00000 -0.00059 -0.00059 2.08943 R62 2.90650 0.00001 0.00000 0.00020 0.00020 2.90670 R63 2.91292 0.00003 0.00000 0.00042 0.00042 2.91333 R64 2.08752 0.00000 0.00000 0.00007 0.00007 2.08758 R65 2.91068 0.00000 0.00000 -0.00013 -0.00013 2.91055 R66 2.90857 0.00000 0.00000 -0.00010 -0.00010 2.90847 R67 2.90820 0.00002 0.00000 0.00028 0.00028 2.90848 R68 2.93377 0.00001 0.00000 0.00014 0.00014 2.93392 R69 2.08436 -0.00000 0.00000 0.00020 0.00020 2.08457 R70 2.08496 0.00001 0.00000 0.00028 0.00028 2.08524 R71 2.90712 -0.00001 0.00000 -0.00005 -0.00005 2.90707 R72 2.08984 0.00000 0.00000 0.00003 0.00003 2.08986 R73 2.09020 0.00000 0.00000 0.00003 0.00003 2.09024 R74 2.91068 -0.00001 0.00000 -0.00017 -0.00017 2.91051 R75 2.08766 0.00000 0.00000 0.00004 0.00004 2.08771 R76 2.90839 -0.00001 0.00000 -0.00006 -0.00006 2.90833 R77 2.08965 0.00000 0.00000 0.00004 0.00004 2.08969 R78 2.08984 0.00000 0.00000 0.00002 0.00002 2.08986 R79 2.90877 -0.00001 0.00000 -0.00008 -0.00008 2.90869 R80 2.08981 -0.00000 0.00000 -0.00003 -0.00003 2.08978 R81 2.08982 0.00000 0.00000 0.00003 0.00003 2.08985 R82 2.90867 0.00001 0.00000 -0.00007 -0.00007 2.90860 R83 2.09080 -0.00000 0.00000 -0.00007 -0.00007 2.09073 R84 2.08678 0.00001 0.00000 0.00014 0.00014 2.08692 R85 2.90769 0.00001 0.00000 0.00026 0.00026 2.90796 R86 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08791 R87 2.90253 0.00003 0.00000 -0.00089 -0.00088 2.90165 R88 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-0.00007 0.00000 -0.01025 -0.01038 1.03214 D383 3.13607 -0.00008 0.00000 -0.01116 -0.01130 3.12477 D384 -3.13475 0.00001 0.00000 0.00259 0.00271 -3.13204 D385 -1.04178 0.00001 0.00000 0.00311 0.00322 -1.03856 D386 1.05535 0.00001 0.00000 0.00236 0.00247 1.05782 D387 -1.05126 -0.00001 0.00000 -0.00136 -0.00133 -1.05258 D388 1.04171 -0.00001 0.00000 -0.00084 -0.00081 1.04090 D389 3.13885 -0.00001 0.00000 -0.00160 -0.00157 3.13728 D390 1.05169 -0.00001 0.00000 -0.00098 -0.00112 1.05057 D391 -3.13853 -0.00001 0.00000 -0.00046 -0.00061 -3.13914 D392 -1.04140 -0.00001 0.00000 -0.00122 -0.00136 -1.04276 D393 -1.05123 0.00003 0.00000 0.01388 0.01374 -1.03750 D394 1.04319 0.00001 0.00000 0.01409 0.01394 1.05713 D395 3.13794 0.00000 0.00000 0.01366 0.01352 -3.13172 D396 -3.13407 0.00001 0.00000 0.01371 0.01373 -3.12034 D397 -1.03965 -0.00001 0.00000 0.01392 0.01394 -1.02571 D398 1.05510 -0.00002 0.00000 0.01350 0.01352 1.06862 D399 1.04558 0.00006 0.00000 0.01365 0.01377 1.05935 D400 3.14000 0.00004 0.00000 0.01386 0.01398 -3.12921 D401 -1.04843 0.00003 0.00000 0.01343 0.01355 -1.03488 D402 -1.65341 0.00000 0.00000 0.04030 0.04021 -1.61320 D403 2.55287 0.00000 0.00000 0.03846 0.03867 2.59154 D404 0.41267 0.00001 0.00000 0.03686 0.03700 0.44967 D405 1.34651 -0.00001 0.00000 0.03276 0.03279 1.37930 D406 -0.73040 -0.00000 0.00000 0.03092 0.03125 -0.69914 D407 -2.87060 0.00000 0.00000 0.02931 0.02958 -2.84102 D408 1.60943 -0.00001 0.00000 0.03618 0.03635 1.64578 D409 -0.44473 -0.00001 0.00000 0.03296 0.03287 -0.41186 D410 -2.58715 -0.00000 0.00000 0.03539 0.03526 -2.55188 D411 -1.40150 -0.00001 0.00000 0.04141 0.04138 -1.36012 D412 2.82753 -0.00001 0.00000 0.03819 0.03791 2.86543 D413 0.68511 -0.00000 0.00000 0.04063 0.04030 0.72541 D414 2.59429 -0.00001 0.00000 -0.09530 -0.09547 2.49882 D415 -1.59492 -0.00001 0.00000 -0.09746 -0.09732 -1.69224 D416 0.46892 -0.00001 0.00000 -0.08783 -0.08780 0.38112 D417 0.53743 -0.00001 0.00000 -0.09743 -0.09745 0.43997 D418 2.63140 -0.00001 0.00000 -0.09958 -0.09930 2.53210 D419 -1.58794 -0.00001 0.00000 -0.08996 -0.08978 -1.67772 D420 -1.63373 -0.00001 0.00000 -0.09250 -0.09276 -1.72649 D421 0.46024 -0.00001 0.00000 -0.09466 -0.09461 0.36564 D422 2.52409 -0.00002 0.00000 -0.08503 -0.08509 2.43900 D423 -0.35759 -0.00000 0.00000 -0.09228 -0.09222 -0.44981 D424 -2.47259 -0.00001 0.00000 -0.10295 -0.10274 -2.57533 D425 1.71999 -0.00001 0.00000 -0.10377 -0.10388 1.61611 D426 1.70652 -0.00001 0.00000 -0.09396 -0.09410 1.61242 D427 -0.40847 -0.00001 0.00000 -0.10463 -0.10462 -0.51309 D428 -2.49908 -0.00001 0.00000 -0.10545 -0.10575 -2.60484 D429 -2.42311 0.00000 0.00000 -0.08903 -0.08891 -2.51202 D430 1.74508 -0.00000 0.00000 -0.09970 -0.09943 1.64565 D431 -0.34553 -0.00000 0.00000 -0.10053 -0.10057 -0.44610 D432 -0.06551 0.00001 0.00000 0.10651 0.10650 0.04099 D433 2.03415 0.00001 0.00000 0.11821 0.11803 2.15218 D434 -2.14410 0.00001 0.00000 0.12178 0.12193 -2.02216 D435 -2.17824 0.00001 0.00000 0.11652 0.11671 -2.06153 D436 -0.07857 0.00001 0.00000 0.12822 0.12823 0.04966 D437 2.02636 0.00001 0.00000 0.13179 0.13213 2.15850 D438 1.99324 0.00001 0.00000 0.12094 0.12078 2.11402 D439 -2.19028 0.00001 0.00000 0.13264 0.13231 -2.05797 D440 -0.08534 0.00001 0.00000 0.13621 0.13621 0.05087 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000041 0.000300 YES Maximum Displacement 1.210977 0.001800 NO RMS Displacement 0.139458 0.001200 NO Predicted change in Energy=-6.259453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.492180 1.126984 0.655705 2 1 0 0.882006 -0.010436 0.042529 3 8 0 -0.757930 0.990559 0.920051 4 3 0 -2.108154 -0.237452 0.236291 5 8 0 -0.687648 -1.364737 -0.491742 6 6 0 0.512435 -1.367163 -0.082695 7 8 0 -3.552605 -1.513392 -0.695897 8 8 0 -2.723091 -0.916706 2.080206 9 6 0 -4.876103 -1.650597 -0.183774 10 1 0 -5.586078 -1.103322 -0.834129 11 1 0 -4.884913 -1.191293 0.814792 12 6 0 -3.287233 -2.625775 -1.541922 13 1 0 -3.754659 -2.465117 -2.536662 14 1 0 -2.196381 -2.689104 -1.652966 15 6 0 -2.322578 -0.167968 3.234065 16 1 0 -2.043513 0.837035 2.890749 17 1 0 -3.167865 -0.109395 3.949818 18 6 0 -2.364080 -2.301662 2.243331 19 1 0 -1.750254 -2.586024 1.374254 20 1 0 -3.281218 -2.916446 2.245624 21 6 0 1.427503 1.042038 1.796914 22 6 0 2.174587 0.894545 2.744402 23 6 0 0.547208 3.591809 0.208769 24 1 0 1.162987 3.745700 1.114134 25 1 0 -0.509994 3.607979 0.522065 26 6 0 0.863685 2.204341 -0.401332 27 6 0 0.824425 4.706224 -0.814356 28 1 0 0.590726 5.686009 -0.359731 29 6 0 2.307747 4.666092 -1.223165 30 1 0 2.948212 4.839465 -0.338425 31 1 0 2.525510 5.473090 -1.947529 32 6 0 2.346052 2.185393 -0.816376 33 1 0 2.600185 1.204871 -1.252985 34 1 0 2.987472 2.318792 0.072812 35 6 0 2.630015 3.295447 -1.844859 36 1 0 3.695952 3.260331 -2.133306 37 6 0 1.750453 3.077739 -3.089648 38 1 0 1.962795 3.857005 -3.845386 39 1 0 1.986908 2.101291 -3.552533 40 6 0 -0.015518 2.014052 -1.653320 41 1 0 -1.073226 2.023343 -1.350922 42 1 0 0.181334 1.022061 -2.093339 43 6 0 -0.056187 4.489537 -2.058256 44 1 0 -1.124956 4.531328 -1.776002 45 1 0 0.119785 5.296848 -2.793691 46 6 0 0.266458 3.120245 -2.682766 47 1 0 -0.368019 2.961032 -3.573547 48 6 0 3.019109 -1.678142 -0.323290 49 1 0 3.192654 -0.589193 -0.299525 50 1 0 3.048913 -2.025702 0.725917 51 6 0 4.124209 -2.369342 -1.139946 52 1 0 5.108559 -2.131551 -0.698502 53 6 0 1.634134 -1.977949 -0.930500 54 6 0 1.598021 -1.503050 -2.394058 55 1 0 1.738011 -0.409547 -2.432721 56 1 0 0.604322 -1.717522 -2.823234 57 6 0 4.074595 -1.865108 -2.594420 58 1 0 4.881059 -2.335718 -3.187020 59 1 0 4.245267 -0.772573 -2.621020 60 6 0 2.702306 -2.196852 -3.209980 61 1 0 2.667387 -1.835727 -4.253473 62 6 0 2.481121 -3.719647 -3.182273 63 1 0 1.503947 -3.967336 -3.636814 64 1 0 3.258774 -4.228741 -3.781524 65 6 0 3.901017 -3.891987 -1.116295 66 1 0 3.951721 -4.264713 -0.076370 67 1 0 4.699346 -4.403284 -1.685740 68 6 0 1.423073 -3.516021 -0.915176 69 1 0 1.429594 -3.879180 0.129868 70 1 0 0.429276 -3.748727 -1.336852 71 6 0 2.526156 -4.217948 -1.726649 72 1 0 2.357320 -5.309563 -1.701667 73 1 0 0.684201 -1.558516 1.011462 74 6 0 -1.149579 -0.949118 3.814966 75 6 0 -1.589670 -2.399390 3.568499 76 6 0 -5.184748 -3.169703 -0.174128 77 6 0 -3.931686 -3.807991 -0.816844 78 1 0 -6.090079 -3.386089 -0.764643 79 1 0 -5.358165 -3.547269 0.846197 80 1 0 -4.173214 -4.643566 -1.493501 81 1 0 -3.244452 -4.183539 -0.040763 82 1 0 -0.962864 -0.723830 4.877751 83 1 0 -0.239489 -0.710461 3.240285 84 1 0 -2.253191 -2.741851 4.381612 85 1 0 -0.743843 -3.102979 3.502950 86 6 0 3.101059 0.693188 3.871167 87 6 0 3.877789 -0.623734 3.647657 88 1 0 4.589954 -0.791055 4.476053 89 1 0 3.186849 -1.483516 3.602651 90 1 0 4.443372 -0.591166 2.700497 91 6 0 4.092350 1.875554 3.933861 92 1 0 4.801490 1.734177 4.769468 93 1 0 4.669720 1.953134 2.996093 94 1 0 3.557435 2.828642 4.088899 95 6 0 2.302901 0.605861 5.189920 96 1 0 1.721569 1.529053 5.360367 97 1 0 1.598155 -0.242685 5.166153 98 1 0 2.991481 0.464809 6.042594 99 8 0 -3.333157 1.264765 -0.418085 100 6 0 -3.982056 1.440079 -1.670803 101 1 0 -3.334338 2.045873 -2.336192 102 6 0 -3.528377 2.474922 0.302631 103 1 0 -2.827582 3.245729 -0.073660 104 1 0 -3.298269 2.282396 1.359398 105 6 0 -5.289298 2.188203 -1.345829 106 1 0 -5.541026 2.917859 -2.131843 107 1 0 -6.132046 1.483638 -1.260499 108 6 0 -4.991227 2.860477 0.022766 109 1 0 -5.127388 3.953460 0.002320 110 1 0 -5.651355 2.454077 0.806029 111 1 0 -4.119438 0.444667 -2.113719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0718341 0.0610353 0.0542539 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6630.0422045598 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6629.7804216852 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175198. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.01D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999859 -0.004877 0.004019 0.015529 Ang= -1.92 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105993408. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 5931. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 5928 1886. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 5931. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 5192 1217. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79194729 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175198. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000068134 0.000456517 0.000046151 2 1 -0.000031575 -0.000023243 -0.000054561 3 8 0.000076427 0.000015610 0.000069402 4 3 -0.000380117 0.000166025 0.000159113 5 8 0.000165322 0.000164277 0.000105054 6 6 -0.000136870 -0.000183765 -0.000117009 7 8 -0.000099948 -0.000035071 0.000077579 8 8 0.000180015 -0.000095796 -0.000168928 9 6 0.000062388 0.000043771 -0.000118106 10 1 -0.000005727 0.000057096 -0.000003988 11 1 0.000082192 -0.000027904 0.000049386 12 6 0.000043492 0.000015388 -0.000064532 13 1 -0.000023810 0.000012630 -0.000007711 14 1 -0.000102094 0.000036163 -0.000009809 15 6 -0.000180362 -0.000026028 0.000060845 16 1 0.000050027 -0.000051854 -0.000010843 17 1 0.000017820 -0.000044921 -0.000028989 18 6 0.000123381 0.000108908 0.000214286 19 1 -0.000063340 0.000023220 0.000154690 20 1 0.000028294 0.000043416 -0.000006504 21 6 0.000028375 -0.000151108 0.000044808 22 6 -0.000011889 -0.000090758 -0.000030889 23 6 0.000030913 -0.000004203 0.000004298 24 1 -0.000005512 0.000009187 0.000017456 25 1 0.000037538 -0.000066855 0.000000013 26 6 -0.000001923 -0.000056760 -0.000069049 27 6 0.000003179 -0.000009984 0.000003154 28 1 0.000004993 0.000000278 0.000005584 29 6 -0.000004293 0.000004172 0.000010811 30 1 0.000002090 0.000001578 -0.000001276 31 1 0.000007996 0.000003042 0.000000889 32 6 -0.000014622 0.000018276 -0.000010895 33 1 -0.000002936 0.000020555 0.000014942 34 1 0.000018342 -0.000013959 0.000026676 35 6 0.000015751 -0.000001266 -0.000004917 36 1 0.000002291 -0.000000319 -0.000002277 37 6 0.000011131 0.000015494 0.000000881 38 1 0.000004214 0.000001521 0.000000529 39 1 -0.000006715 0.000009111 -0.000006279 40 6 -0.000024661 -0.000012671 0.000060232 41 1 -0.000078853 -0.000000497 -0.000033880 42 1 -0.000025079 -0.000052543 0.000045710 43 6 0.000009634 0.000005460 0.000008712 44 1 -0.000006593 0.000005852 0.000002140 45 1 0.000002573 0.000005006 0.000006924 46 6 0.000002028 -0.000002751 0.000003908 47 1 0.000003645 0.000007839 -0.000000069 48 6 0.000028580 -0.000160387 0.000117516 49 1 -0.000050645 -0.000038579 0.000010743 50 1 -0.000095930 0.000139471 -0.000133051 51 6 0.000056645 0.000041637 -0.000034408 52 1 -0.000015798 0.000006587 -0.000008741 53 6 -0.000032966 -0.000023495 -0.000023790 54 6 0.000018959 0.000004121 -0.000023276 55 1 -0.000002459 -0.000004905 -0.000003748 56 1 0.000028263 -0.000139991 -0.000083089 57 6 -0.000035129 -0.000001306 0.000007660 58 1 -0.000000036 0.000004928 -0.000017187 59 1 0.000007913 0.000000546 -0.000000825 60 6 -0.000002082 0.000013795 0.000001488 61 1 0.000000064 0.000006477 -0.000007551 62 6 -0.000016507 -0.000006627 0.000020869 63 1 0.000004288 0.000000762 -0.000005094 64 1 0.000001407 0.000000942 -0.000006874 65 6 -0.000014344 0.000012879 -0.000004842 66 1 0.000002597 0.000007568 -0.000004056 67 1 -0.000002411 -0.000004124 -0.000007974 68 6 -0.000003111 -0.000005294 -0.000024801 69 1 -0.000010746 0.000008402 -0.000009703 70 1 -0.000017550 -0.000042402 -0.000032511 71 6 0.000006725 0.000001278 -0.000010651 72 1 -0.000000476 0.000001082 -0.000009392 73 1 0.000082024 0.000007092 0.000037133 74 6 0.000117669 0.000072399 0.000370760 75 6 -0.000199282 -0.000029386 -0.000164538 76 6 -0.000016577 -0.000000609 0.000070210 77 6 0.000046503 -0.000007046 -0.000012646 78 1 -0.000016419 0.000006621 -0.000008147 79 1 0.000006191 0.000005686 0.000009793 80 1 0.000002701 0.000005137 0.000001648 81 1 0.000007339 -0.000011180 0.000004207 82 1 -0.000205537 0.000069046 -0.000060337 83 1 0.000068012 -0.000061017 -0.000058352 84 1 0.000043211 0.000003827 -0.000033871 85 1 -0.000001861 -0.000000934 -0.000003107 86 6 0.000095715 0.000155382 0.000142116 87 6 -0.000001890 0.000253061 0.000050206 88 1 -0.000009405 0.000006759 0.000022151 89 1 -0.000041361 -0.000053594 0.000031725 90 1 0.000107649 -0.000107392 -0.000014905 91 6 -0.000096431 -0.000062693 -0.000168995 92 1 -0.000001000 0.000000274 -0.000005953 93 1 -0.000027557 0.000022970 -0.000017030 94 1 0.000010486 -0.000026501 -0.000008980 95 6 -0.000074611 -0.000387882 -0.000058225 96 1 0.000242401 0.000071502 0.000001186 97 1 -0.000042857 0.000026127 0.000062180 98 1 -0.000015982 0.000036010 0.000017496 99 8 0.000603328 -0.000055054 -0.000289464 100 6 -0.000086983 0.000121597 -0.000070929 101 1 0.000074146 0.000004953 0.000010349 102 6 -0.000293776 0.000137227 0.000048288 103 1 -0.000064004 -0.000090246 -0.000001531 104 1 0.000029264 0.000055028 0.000002718 105 6 0.000018096 -0.000136647 -0.000124711 106 1 -0.000015068 -0.000057284 -0.000029915 107 1 0.000021511 0.000042114 -0.000038809 108 6 -0.000001369 -0.000038280 0.000077316 109 1 -0.000021392 -0.000027599 0.000098800 110 1 0.000009438 -0.000031834 -0.000043624 111 1 0.000053427 -0.000039131 0.000005416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603328 RMS 0.000086009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478457 RMS 0.000073941 Search for a saddle point. Step number 19 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02018 -0.00011 0.00017 0.00041 0.00067 Eigenvalues --- 0.00078 0.00093 0.00163 0.00229 0.00265 Eigenvalues --- 0.00316 0.00359 0.00383 0.00387 0.00409 Eigenvalues --- 0.00429 0.00497 0.00529 0.00574 0.00622 Eigenvalues --- 0.00630 0.00766 0.00841 0.00878 0.00895 Eigenvalues --- 0.00907 0.00924 0.00941 0.00984 0.01014 Eigenvalues --- 0.01039 0.01069 0.01080 0.01081 0.01085 Eigenvalues --- 0.01124 0.01286 0.01415 0.01502 0.01647 Eigenvalues --- 0.01956 0.02031 0.02075 0.02101 0.02128 Eigenvalues --- 0.02147 0.02159 0.02177 0.02271 0.02425 Eigenvalues --- 0.02551 0.02802 0.02903 0.03157 0.03158 Eigenvalues --- 0.03235 0.03311 0.03348 0.03424 0.03438 Eigenvalues --- 0.03563 0.03617 0.03666 0.03732 0.03815 Eigenvalues --- 0.03836 0.03845 0.03847 0.03863 0.03877 Eigenvalues --- 0.03892 0.03926 0.03959 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04033 0.04099 0.04132 0.04135 0.04150 Eigenvalues --- 0.04177 0.04201 0.04220 0.04359 0.04401 Eigenvalues --- 0.04441 0.04475 0.04502 0.04510 0.04515 Eigenvalues --- 0.04519 0.04549 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04718 0.04923 Eigenvalues --- 0.05055 0.05074 0.05111 0.05137 0.05163 Eigenvalues --- 0.05177 0.05224 0.05271 0.05331 0.05406 Eigenvalues --- 0.05445 0.05622 0.05630 0.05804 0.05833 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06015 Eigenvalues --- 0.06061 0.06066 0.06089 0.06138 0.06208 Eigenvalues --- 0.06256 0.06268 0.06296 0.06396 0.06680 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07085 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07204 Eigenvalues --- 0.07656 0.07720 0.07724 0.07742 0.07752 Eigenvalues --- 0.07790 0.07875 0.07907 0.07971 0.07980 Eigenvalues --- 0.08061 0.08085 0.08098 0.08143 0.08163 Eigenvalues --- 0.08181 0.08234 0.08255 0.08290 0.08323 Eigenvalues --- 0.08391 0.08502 0.08685 0.08810 0.08928 Eigenvalues --- 0.09017 0.09024 0.09231 0.09299 0.09382 Eigenvalues --- 0.09397 0.09849 0.09861 0.10023 0.10089 Eigenvalues --- 0.10184 0.10285 0.10435 0.11244 0.11518 Eigenvalues --- 0.12126 0.12129 0.12401 0.12685 0.14134 Eigenvalues --- 0.14294 0.14864 0.14873 0.15500 0.16006 Eigenvalues --- 0.17055 0.17231 0.17366 0.17454 0.17595 Eigenvalues --- 0.17809 0.18288 0.18928 0.19608 0.20670 Eigenvalues --- 0.20795 0.20934 0.20994 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22762 0.22930 0.23211 0.23280 Eigenvalues --- 0.24207 0.24354 0.24453 0.24477 0.24525 Eigenvalues --- 0.24570 0.24589 0.24651 0.24871 0.24928 Eigenvalues --- 0.26080 0.26800 0.26847 0.26902 0.26953 Eigenvalues --- 0.27123 0.27155 0.27580 0.27593 0.27786 Eigenvalues --- 0.27914 0.27988 0.28168 0.28223 0.28863 Eigenvalues --- 0.29250 0.29388 0.29828 0.30082 0.30302 Eigenvalues --- 0.30489 0.30744 0.30841 0.31210 0.31337 Eigenvalues --- 0.32018 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32517 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33056 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33266 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33441 Eigenvalues --- 0.33488 0.33499 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33813 0.33819 0.33861 Eigenvalues --- 0.33877 0.33914 0.33937 0.34011 0.34096 Eigenvalues --- 0.34312 0.34496 0.34724 0.34835 0.35106 Eigenvalues --- 0.35194 0.35341 0.35409 0.35677 0.51581 Eigenvalues --- 0.62407 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 D62 R7 D66 1 -0.56184 0.55565 -0.12195 -0.12171 0.11945 D73 D65 D75 D23 D63 1 0.11761 -0.11588 -0.11584 -0.11384 0.11338 RFO step: Lambda0=1.122267532D-07 Lambda=-2.22131727D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12834554 RMS(Int)= 0.00579002 Iteration 2 RMS(Cart)= 0.01432050 RMS(Int)= 0.00017016 Iteration 3 RMS(Cart)= 0.00023623 RMS(Int)= 0.00014554 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55055 -0.00033 0.00000 -0.01662 -0.01633 2.53422 R2 2.42833 0.00002 0.00000 0.00167 0.00192 2.43025 R3 2.79296 0.00004 0.00000 0.00036 0.00036 2.79333 R4 2.93732 0.00013 0.00000 0.00130 0.00130 2.93861 R5 2.66778 -0.00022 0.00000 0.00647 0.00657 2.67434 R6 3.68310 0.00017 0.00000 0.01626 0.01622 3.69931 R7 3.69278 -0.00004 0.00000 0.00371 0.00328 3.69605 R8 4.04571 0.00005 0.00000 0.02590 0.02587 4.07158 R9 3.89098 -0.00022 0.00000 -0.01463 -0.01463 3.87635 R10 3.86609 -0.00023 0.00000 -0.01161 -0.01161 3.85449 R11 2.39595 -0.00009 0.00000 -0.00135 -0.00143 2.39452 R12 4.38264 0.00002 0.00000 -0.01893 -0.01892 4.36373 R13 2.89692 -0.00033 0.00000 -0.00315 -0.00315 2.89377 R14 2.12399 -0.00002 0.00000 -0.00123 -0.00123 2.12276 R15 2.69426 -0.00008 0.00000 0.00413 0.00407 2.69833 R16 2.68818 0.00000 0.00000 0.00151 0.00173 2.68992 R17 2.70727 -0.00014 0.00000 -0.00232 -0.00224 2.70503 R18 2.72121 0.00013 0.00000 -0.00143 -0.00141 2.71980 R19 2.09285 -0.00003 0.00000 -0.00097 -0.00097 2.09188 R20 2.07713 -0.00004 0.00000 0.00060 0.00060 2.07773 R21 2.92940 0.00002 0.00000 -0.00011 -0.00033 2.92908 R22 2.09905 0.00000 0.00000 -0.00015 -0.00015 2.09890 R23 2.07552 -0.00007 0.00000 -0.00016 -0.00004 2.07548 R24 2.88992 -0.00005 0.00000 -0.00305 -0.00286 2.88706 R25 2.07507 0.00006 0.00000 0.00023 0.00023 2.07530 R26 2.09601 0.00000 0.00000 0.00012 0.00012 2.09613 R27 2.88056 -0.00004 0.00000 0.00150 0.00154 2.88210 R28 2.08122 0.00009 0.00000 -0.00114 -0.00114 2.08009 R29 2.08651 0.00000 0.00000 0.00088 0.00088 2.08739 R30 2.90633 0.00000 0.00000 0.00279 0.00272 2.90905 R31 2.29710 0.00005 0.00000 -0.00012 -0.00012 2.29698 R32 2.78278 0.00004 0.00000 -0.00011 -0.00011 2.78267 R33 2.08945 -0.00002 0.00000 -0.00004 -0.00004 2.08941 R34 2.08393 -0.00004 0.00000 -0.00008 -0.00008 2.08384 R35 2.92599 0.00005 0.00000 -0.00058 -0.00058 2.92542 R36 2.90647 0.00002 0.00000 0.00027 0.00027 2.90674 R37 2.90922 0.00000 0.00000 0.00032 0.00032 2.90953 R38 2.91330 0.00011 0.00000 0.00077 0.00077 2.91407 R39 2.08836 -0.00000 0.00000 0.00002 0.00002 2.08838 R40 2.90857 0.00001 0.00000 0.00002 0.00002 2.90859 R41 2.90902 0.00000 0.00000 0.00005 0.00005 2.90907 R42 2.08985 0.00000 0.00000 0.00001 0.00001 2.08986 R43 2.09015 -0.00000 0.00000 0.00004 0.00004 2.09019 R44 2.90860 -0.00003 0.00000 -0.00007 -0.00007 2.90853 R45 2.08439 0.00002 0.00000 -0.00011 -0.00011 2.08429 R46 2.08716 -0.00001 0.00000 -0.00001 -0.00001 2.08715 R47 2.90958 -0.00001 0.00000 -0.00010 -0.00010 2.90949 R48 2.08783 0.00000 0.00000 0.00005 0.00005 2.08789 R49 2.90952 0.00002 0.00000 0.00001 0.00001 2.90953 R50 2.09025 -0.00000 0.00000 0.00004 0.00004 2.09029 R51 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 R52 2.90895 0.00002 0.00000 0.00012 0.00012 2.90907 R53 2.07894 0.00009 0.00000 0.00113 0.00113 2.08007 R54 2.08420 -0.00003 0.00000 0.00008 0.00008 2.08429 R55 2.90485 -0.00002 0.00000 -0.00017 -0.00017 2.90469 R56 2.09042 0.00001 0.00000 0.00010 0.00010 2.09051 R57 2.09033 0.00000 0.00000 0.00005 0.00005 2.09038 R58 2.90863 -0.00002 0.00000 -0.00020 -0.00020 2.90843 R59 2.08847 -0.00000 0.00000 0.00003 0.00003 2.08850 R60 2.08427 0.00003 0.00000 0.00007 0.00007 2.08434 R61 2.08943 0.00017 0.00000 0.00023 0.00023 2.08965 R62 2.90670 -0.00002 0.00000 -0.00035 -0.00035 2.90635 R63 2.91333 -0.00009 0.00000 -0.00028 -0.00028 2.91305 R64 2.08758 -0.00001 0.00000 -0.00000 -0.00000 2.08758 R65 2.91055 -0.00001 0.00000 0.00020 0.00020 2.91075 R66 2.90847 0.00001 0.00000 0.00012 0.00011 2.90859 R67 2.90848 -0.00007 0.00000 -0.00063 -0.00063 2.90785 R68 2.93392 -0.00005 0.00000 -0.00002 -0.00002 2.93389 R69 2.08457 0.00001 0.00000 0.00002 0.00002 2.08459 R70 2.08524 -0.00009 0.00000 -0.00049 -0.00049 2.08476 R71 2.90707 0.00002 0.00000 0.00025 0.00025 2.90732 R72 2.08986 -0.00001 0.00000 -0.00002 -0.00002 2.08984 R73 2.09024 0.00000 0.00000 -0.00005 -0.00005 2.09019 R74 2.91051 0.00001 0.00000 0.00025 0.00025 2.91076 R75 2.08771 -0.00001 0.00000 -0.00007 -0.00007 2.08763 R76 2.90833 0.00001 0.00000 0.00019 0.00019 2.90852 R77 2.08969 -0.00001 0.00000 -0.00004 -0.00004 2.08965 R78 2.08986 -0.00000 0.00000 -0.00002 -0.00002 2.08984 R79 2.90869 0.00002 0.00000 0.00016 0.00016 2.90885 R80 2.08978 0.00001 0.00000 0.00005 0.00005 2.08983 R81 2.08985 -0.00001 0.00000 -0.00004 -0.00004 2.08982 R82 2.90860 0.00000 0.00000 0.00010 0.00010 2.90869 R83 2.09073 0.00001 0.00000 0.00014 0.00014 2.09087 R84 2.08692 -0.00001 0.00000 -0.00000 -0.00000 2.08692 R85 2.90796 -0.00002 0.00000 -0.00041 -0.00041 2.90755 R86 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 R87 2.90165 -0.00004 0.00000 0.00160 0.00154 2.90319 R88 2.08310 0.00001 0.00000 0.00014 0.00014 2.08324 R89 2.08340 0.00004 0.00000 0.00052 0.00052 2.08392 R90 2.08615 0.00000 0.00000 -0.00054 -0.00054 2.08561 R91 2.08278 -0.00000 0.00000 -0.00005 -0.00005 2.08274 R92 2.92185 -0.00002 0.00000 -0.00502 -0.00507 2.91678 R93 2.08312 0.00001 0.00000 0.00048 0.00048 2.08361 R94 2.08187 -0.00001 0.00000 0.00025 0.00025 2.08212 R95 2.08246 0.00000 0.00000 0.00018 0.00018 2.08264 R96 2.08353 -0.00000 0.00000 -0.00003 -0.00003 2.08349 R97 2.91995 0.00013 0.00000 0.00089 0.00089 2.92084 R98 2.91813 -0.00000 0.00000 -0.00014 -0.00014 2.91799 R99 2.91765 -0.00011 0.00000 -0.00007 -0.00007 2.91757 R100 2.08848 -0.00002 0.00000 0.00001 0.00001 2.08849 R101 2.08611 -0.00002 0.00000 -0.00011 -0.00011 2.08601 R102 2.08561 0.00005 0.00000 -0.00002 -0.00002 2.08559 R103 2.08822 0.00000 0.00000 0.00001 0.00001 2.08823 R104 2.08623 -0.00003 0.00000 0.00001 0.00001 2.08624 R105 2.08603 0.00002 0.00000 0.00000 0.00000 2.08603 R106 2.08666 -0.00019 0.00000 0.00006 0.00006 2.08671 R107 2.08493 0.00005 0.00000 -0.00022 -0.00022 2.08471 R108 2.08820 -0.00002 0.00000 -0.00004 -0.00004 2.08817 R109 2.68654 -0.00005 0.00000 0.00079 0.00084 2.68738 R110 2.68715 0.00006 0.00000 -0.00068 -0.00064 2.68651 R111 2.09518 0.00004 0.00000 -0.00014 -0.00014 2.09504 R112 2.91176 0.00010 0.00000 0.00376 0.00376 2.91551 R113 2.07517 -0.00004 0.00000 -0.00030 -0.00030 2.07487 R114 2.09313 0.00003 0.00000 0.00070 0.00070 2.09382 R115 2.07593 0.00002 0.00000 -0.00034 -0.00034 2.07558 R116 2.90730 -0.00004 0.00000 -0.00369 -0.00371 2.90359 R117 2.08178 0.00002 0.00000 0.00012 0.00012 2.08190 R118 2.08206 0.00002 0.00000 -0.00010 -0.00010 2.08196 R119 2.93599 -0.00018 0.00000 -0.00071 -0.00077 2.93522 R120 2.08176 0.00003 0.00000 0.00006 0.00006 2.08182 R121 2.08250 0.00001 0.00000 0.00035 0.00035 2.08285 A1 1.85977 -0.00004 0.00000 0.00323 0.00323 1.86300 A2 1.69066 -0.00000 0.00000 0.00470 0.00474 1.69540 A3 1.77841 0.00008 0.00000 -0.00425 -0.00434 1.77407 A4 2.03835 0.00033 0.00000 -0.00084 -0.00099 2.03737 A5 2.03308 -0.00005 0.00000 0.00038 0.00053 2.03362 A6 1.99728 -0.00032 0.00000 -0.00209 -0.00209 1.99519 A7 2.45685 0.00020 0.00000 0.00238 0.00185 2.45870 A8 2.30323 -0.00020 0.00000 -0.01828 -0.01877 2.28446 A9 1.56137 0.00005 0.00000 0.00962 0.00960 1.57098 A10 1.67155 0.00033 0.00000 0.00632 0.00655 1.67810 A11 1.63523 -0.00029 0.00000 -0.02397 -0.02353 1.61169 A12 1.55522 -0.00006 0.00000 0.00240 0.00236 1.55758 A13 1.93953 -0.00014 0.00000 -0.03665 -0.03664 1.90288 A14 2.40339 0.00022 0.00000 0.04124 0.04122 2.44461 A15 1.56262 -0.00023 0.00000 0.00578 0.00624 1.56885 A16 1.46495 0.00024 0.00000 0.00684 0.00663 1.47158 A17 1.92820 -0.00008 0.00000 -0.00265 -0.00271 1.92550 A18 2.17604 -0.00023 0.00000 -0.03104 -0.03132 2.14472 A19 1.61388 0.00006 0.00000 -0.00265 -0.00251 1.61136 A20 2.45941 0.00015 0.00000 0.02855 0.02856 2.48797 A21 1.84894 0.00001 0.00000 0.00176 0.00129 1.85022 A22 1.81359 -0.00019 0.00000 -0.00210 -0.00162 1.81197 A23 1.60806 0.00015 0.00000 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-0.03627 -0.03625 -1.71397 D420 -1.72649 -0.00001 0.00000 -0.03945 -0.03949 -1.76598 D421 0.36564 0.00002 0.00000 -0.03954 -0.03952 0.32611 D422 2.43900 0.00003 0.00000 -0.03516 -0.03517 2.40383 D423 -0.44981 -0.00000 0.00000 -0.03926 -0.03926 -0.48907 D424 -2.57533 0.00005 0.00000 -0.04174 -0.04171 -2.61704 D425 1.61611 0.00001 0.00000 -0.04292 -0.04295 1.57316 D426 1.61242 0.00003 0.00000 -0.04121 -0.04123 1.57119 D427 -0.51309 0.00007 0.00000 -0.04369 -0.04369 -0.55677 D428 -2.60484 0.00004 0.00000 -0.04487 -0.04492 -2.64976 D429 -2.51202 -0.00001 0.00000 -0.03916 -0.03914 -2.55116 D430 1.64565 0.00004 0.00000 -0.04165 -0.04160 1.60405 D431 -0.44610 0.00000 0.00000 -0.04283 -0.04283 -0.48893 D432 0.04099 -0.00001 0.00000 0.04471 0.04469 0.08568 D433 2.15218 0.00001 0.00000 0.04879 0.04874 2.20092 D434 -2.02216 0.00001 0.00000 0.05061 0.05063 -1.97153 D435 -2.06153 -0.00003 0.00000 0.04927 0.04929 -2.01224 D436 0.04966 -0.00001 0.00000 0.05335 0.05335 0.10301 D437 2.15850 -0.00001 0.00000 0.05518 0.05524 2.21374 D438 2.11402 -0.00002 0.00000 0.05067 0.05063 2.16466 D439 -2.05797 -0.00000 0.00000 0.05475 0.05469 -2.00328 D440 0.05087 0.00000 0.00000 0.05658 0.05658 0.10745 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.994336 0.001800 NO RMS Displacement 0.136526 0.001200 NO Predicted change in Energy=-1.951591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.461869 1.149857 0.649994 2 1 0 0.867091 0.032122 0.029607 3 8 0 -0.778558 0.981147 0.944531 4 3 0 -2.104460 -0.273360 0.237169 5 8 0 -0.670692 -1.344269 -0.552060 6 6 0 0.518215 -1.331870 -0.113938 7 8 0 -3.548709 -1.537664 -0.741563 8 8 0 -2.626569 -1.084977 2.047258 9 6 0 -4.840865 -1.757539 -0.175105 10 1 0 -5.594632 -1.153385 -0.715690 11 1 0 -4.796504 -1.412228 0.867804 12 6 0 -3.255471 -2.600813 -1.641516 13 1 0 -3.739508 -2.413136 -2.623410 14 1 0 -2.164309 -2.621252 -1.764808 15 6 0 -2.205603 -0.410908 3.237819 16 1 0 -1.948329 0.618587 2.954992 17 1 0 -3.030871 -0.413444 3.978973 18 6 0 -2.270344 -2.477661 2.117933 19 1 0 -1.709779 -2.717275 1.201435 20 1 0 -3.190809 -3.087883 2.140483 21 6 0 1.424452 1.097294 1.770549 22 6 0 2.196482 0.976242 2.701562 23 6 0 0.441490 3.616123 0.193118 24 1 0 1.072286 3.790219 1.084349 25 1 0 -0.608848 3.607219 0.528834 26 6 0 0.780639 2.234645 -0.417618 27 6 0 0.667500 4.732443 -0.840686 28 1 0 0.418400 5.708110 -0.385354 29 6 0 2.142027 4.729060 -1.282012 30 1 0 2.796973 4.923808 -0.412445 31 1 0 2.322617 5.537642 -2.014818 32 6 0 2.254195 2.253150 -0.863529 33 1 0 2.526391 1.277017 -1.298945 34 1 0 2.910152 2.410110 0.011082 35 6 0 2.486550 3.363998 -1.903963 36 1 0 3.546549 3.355174 -2.215477 37 6 0 1.586068 3.116767 -3.128118 38 1 0 1.762101 3.896880 -3.892296 39 1 0 1.837207 2.143986 -3.590987 40 6 0 -0.120367 2.015275 -1.649692 41 1 0 -1.171345 1.999537 -1.322900 42 1 0 0.092473 1.026942 -2.090613 43 6 0 -0.234272 4.486824 -2.063906 44 1 0 -1.297309 4.501329 -1.758069 45 1 0 -0.095974 5.294984 -2.806463 46 6 0 0.110489 3.123531 -2.689468 47 1 0 -0.538450 2.943665 -3.565804 48 6 0 3.033007 -1.590030 -0.294498 49 1 0 3.183716 -0.497630 -0.271540 50 1 0 3.042016 -1.932684 0.756832 51 6 0 4.170650 -2.263250 -1.080571 52 1 0 5.139102 -2.005436 -0.615816 53 6 0 1.669866 -1.919561 -0.934455 54 6 0 1.659142 -1.449062 -2.399491 55 1 0 1.777595 -0.353015 -2.438417 56 1 0 0.680595 -1.683520 -2.851750 57 6 0 4.146898 -1.764644 -2.537746 58 1 0 4.976160 -2.221995 -3.108851 59 1 0 4.297882 -0.669233 -2.564051 60 6 0 2.796445 -2.124014 -3.185571 61 1 0 2.780508 -1.766992 -4.230895 62 6 0 2.603963 -3.650804 -3.158013 63 1 0 1.643204 -3.918813 -3.635392 64 1 0 3.405771 -4.146411 -3.736356 65 6 0 3.975729 -3.789830 -1.056799 66 1 0 4.007454 -4.158214 -0.014550 67 1 0 4.797682 -4.287601 -1.604151 68 6 0 1.487349 -3.461261 -0.918333 69 1 0 1.474940 -3.820699 0.128025 70 1 0 0.508209 -3.713007 -1.362746 71 6 0 2.623030 -4.144224 -1.700067 72 1 0 2.474770 -5.238832 -1.675531 73 1 0 0.667694 -1.523974 0.982690 74 6 0 -1.007064 -1.213134 3.733792 75 6 0 -1.426931 -2.651345 3.393965 76 6 0 -5.129894 -3.273895 -0.315217 77 6 0 -3.847457 -3.835940 -0.964702 78 1 0 -6.004293 -3.442542 -0.965375 79 1 0 -5.344509 -3.746793 0.656528 80 1 0 -4.046802 -4.658797 -1.670223 81 1 0 -3.149201 -4.205048 -0.195426 82 1 0 -0.805892 -1.063724 4.807336 83 1 0 -0.111000 -0.916039 3.163802 84 1 0 -2.037759 -3.075767 4.209330 85 1 0 -0.567642 -3.322263 3.232111 86 6 0 3.151744 0.788058 3.806276 87 6 0 3.721051 -0.646741 3.727223 88 1 0 4.445663 -0.814796 4.544608 89 1 0 2.913219 -1.393710 3.816485 90 1 0 4.234425 -0.812418 2.764399 91 6 0 4.300260 1.811360 3.671681 92 1 0 5.029535 1.675670 4.490746 93 1 0 4.828016 1.683818 2.710429 94 1 0 3.913654 2.844295 3.717836 95 6 0 2.428564 0.987169 5.155733 96 1 0 2.017023 2.008952 5.232830 97 1 0 1.595857 0.271583 5.263167 98 1 0 3.133407 0.832328 5.992554 99 8 0 -3.387033 1.232594 -0.260334 100 6 0 -4.097047 1.466876 -1.470028 101 1 0 -3.489992 2.121722 -2.127117 102 6 0 -3.584831 2.388771 0.542903 103 1 0 -2.939118 3.210153 0.174040 104 1 0 -3.284879 2.145129 1.571030 105 6 0 -5.402771 2.171074 -1.046360 106 1 0 -5.676635 2.966033 -1.758235 107 1 0 -6.240891 1.457244 -1.003872 108 6 0 -5.073818 2.724741 0.367087 109 1 0 -5.265567 3.805462 0.461524 110 1 0 -5.672878 2.207868 1.134424 111 1 0 -4.236389 0.495985 -1.963485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0723633 0.0613967 0.0539332 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6634.9037215728 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6634.6416704237 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71023 LenP2D= 175289. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.01D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999883 -0.005599 -0.006813 -0.012484 Ang= -1.75 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105423552. Iteration 1 A*A^-1 deviation from unit magnitude is 1.23D-14 for 5919. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 5928 5128. Iteration 1 A^-1*A deviation from unit magnitude is 1.23D-14 for 5919. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1479 506. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79182430 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71023 LenP2D= 175289. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000036693 0.000144232 0.000095516 2 1 0.000021542 -0.000137700 -0.000057075 3 8 0.000027090 0.000058432 -0.000004029 4 3 0.000029151 -0.000107712 -0.000124836 5 8 0.000033554 -0.000143547 -0.000107608 6 6 0.000042200 0.000370679 0.000100136 7 8 0.000059335 -0.000354073 0.000096946 8 8 0.000067036 0.000192699 -0.000027353 9 6 -0.000060485 0.000231049 -0.000050564 10 1 0.000062202 -0.000015764 0.000042209 11 1 -0.000132513 -0.000013809 -0.000050567 12 6 0.000127503 0.000160658 -0.000097427 13 1 0.000011804 0.000005660 -0.000016080 14 1 -0.000007308 -0.000110131 0.000145060 15 6 0.000253331 0.000092150 -0.000040510 16 1 -0.000072722 0.000075795 -0.000041864 17 1 -0.000050292 -0.000026070 0.000020802 18 6 -0.000153410 -0.000080778 -0.000095741 19 1 0.000082684 -0.000071925 -0.000117931 20 1 0.000077475 0.000040545 0.000057059 21 6 -0.000010813 -0.000033609 -0.000029185 22 6 0.000067545 0.000053880 0.000083329 23 6 -0.000004350 -0.000002803 0.000019821 24 1 0.000006980 -0.000006226 0.000012336 25 1 -0.000049813 0.000059023 -0.000037072 26 6 -0.000022213 -0.000056915 -0.000049046 27 6 -0.000005503 -0.000000439 -0.000009551 28 1 -0.000004053 -0.000002272 -0.000001519 29 6 -0.000002322 -0.000002597 -0.000005525 30 1 0.000004078 -0.000004103 -0.000002153 31 1 -0.000005686 -0.000000280 -0.000000822 32 6 -0.000021762 0.000003709 0.000034047 33 1 0.000011034 0.000009239 -0.000003834 34 1 -0.000032772 0.000004519 0.000001439 35 6 0.000000369 0.000001148 0.000007608 36 1 -0.000000182 -0.000001376 0.000003109 37 6 -0.000009783 -0.000021448 -0.000002650 38 1 0.000000787 0.000002073 0.000003640 39 1 0.000008698 -0.000007583 0.000002373 40 6 0.000003293 -0.000002579 -0.000062174 41 1 0.000063937 -0.000025871 0.000048437 42 1 -0.000010557 0.000119794 -0.000093333 43 6 -0.000007493 0.000001497 -0.000000085 44 1 0.000016769 -0.000011046 0.000010859 45 1 -0.000000410 -0.000003124 -0.000003156 46 6 0.000011747 0.000014821 0.000000475 47 1 0.000002012 -0.000008171 0.000004058 48 6 0.000011544 -0.000017665 0.000087987 49 1 0.000022201 0.000003633 -0.000010632 50 1 -0.000021860 0.000064742 0.000085093 51 6 0.000020133 -0.000004547 -0.000014950 52 1 0.000000446 0.000002660 0.000028190 53 6 0.000010408 -0.000011077 -0.000016056 54 6 0.000019893 -0.000002876 0.000004149 55 1 -0.000002950 -0.000020170 -0.000000908 56 1 -0.000076970 0.000048009 0.000036279 57 6 0.000002602 -0.000008940 -0.000008090 58 1 -0.000003119 0.000000413 0.000003157 59 1 -0.000002300 0.000004148 0.000002203 60 6 0.000006122 -0.000002358 -0.000003262 61 1 0.000003449 -0.000001931 0.000002041 62 6 -0.000000953 0.000006780 -0.000005417 63 1 -0.000001742 -0.000001358 0.000001005 64 1 -0.000000643 -0.000004258 0.000000963 65 6 -0.000002124 -0.000004213 0.000005041 66 1 -0.000000690 -0.000001856 0.000004078 67 1 -0.000001273 0.000000470 0.000001712 68 6 0.000007411 0.000002361 -0.000009087 69 1 0.000001173 0.000000523 0.000006862 70 1 0.000050863 0.000052514 0.000003054 71 6 0.000004359 -0.000003577 0.000005839 72 1 -0.000002808 -0.000002899 0.000005795 73 1 -0.000091814 -0.000138805 0.000016841 74 6 -0.000027391 -0.000252130 -0.000070281 75 6 0.000125075 0.000002084 0.000058631 76 6 -0.000011800 -0.000110175 -0.000000009 77 6 -0.000069038 0.000046085 0.000053062 78 1 -0.000012687 0.000003134 0.000023442 79 1 0.000043621 -0.000091881 -0.000033357 80 1 -0.000043884 -0.000041909 0.000040078 81 1 -0.000020005 0.000033486 0.000007757 82 1 0.000237388 -0.000102431 -0.000099944 83 1 -0.000049714 -0.000064196 0.000014669 84 1 -0.000057580 -0.000063915 0.000015118 85 1 0.000005181 0.000045549 -0.000061059 86 6 -0.000040102 0.000153405 0.000023985 87 6 -0.000011504 -0.000086236 -0.000089216 88 1 -0.000032446 0.000030808 0.000009976 89 1 -0.000031683 -0.000012205 -0.000029531 90 1 0.000094577 -0.000032239 -0.000046142 91 6 -0.000019984 0.000067275 -0.000009252 92 1 0.000010421 0.000014281 -0.000008775 93 1 -0.000004753 0.000005953 -0.000027890 94 1 -0.000012274 0.000003843 -0.000001647 95 6 0.000160609 -0.000576118 0.000104499 96 1 0.000006530 0.000214319 -0.000010888 97 1 -0.000361621 0.000378054 -0.000028291 98 1 0.000008828 0.000030283 0.000002405 99 8 -0.000123636 -0.000019811 0.000386673 100 6 -0.000150762 0.000086298 0.000015682 101 1 -0.000014497 -0.000025797 -0.000019861 102 6 0.000107660 -0.000051363 -0.000155303 103 1 0.000030865 0.000047605 -0.000068494 104 1 -0.000043780 0.000063771 -0.000021550 105 6 0.000020574 -0.000066855 -0.000047955 106 1 -0.000038302 -0.000049059 -0.000032754 107 1 0.000046767 0.000075591 -0.000015169 108 6 -0.000028237 0.000005500 0.000144818 109 1 0.000038393 -0.000043045 0.000111421 110 1 -0.000022325 -0.000001205 -0.000021524 111 1 -0.000050866 0.000033871 -0.000002773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576118 RMS 0.000081591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027987 RMS 0.000146679 Search for a saddle point. Step number 20 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02019 -0.00009 0.00019 0.00049 0.00067 Eigenvalues --- 0.00078 0.00096 0.00162 0.00232 0.00266 Eigenvalues --- 0.00317 0.00360 0.00385 0.00387 0.00414 Eigenvalues --- 0.00430 0.00498 0.00529 0.00581 0.00622 Eigenvalues --- 0.00631 0.00767 0.00841 0.00878 0.00895 Eigenvalues --- 0.00907 0.00924 0.00941 0.00984 0.01014 Eigenvalues --- 0.01039 0.01069 0.01080 0.01081 0.01085 Eigenvalues --- 0.01124 0.01286 0.01418 0.01502 0.01651 Eigenvalues --- 0.01958 0.02032 0.02075 0.02102 0.02128 Eigenvalues --- 0.02150 0.02159 0.02177 0.02271 0.02425 Eigenvalues --- 0.02551 0.02802 0.02902 0.03157 0.03158 Eigenvalues --- 0.03235 0.03311 0.03348 0.03424 0.03438 Eigenvalues --- 0.03555 0.03611 0.03667 0.03733 0.03815 Eigenvalues --- 0.03836 0.03845 0.03847 0.03863 0.03877 Eigenvalues --- 0.03892 0.03925 0.03959 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04151 Eigenvalues --- 0.04177 0.04202 0.04220 0.04359 0.04402 Eigenvalues --- 0.04442 0.04475 0.04502 0.04510 0.04515 Eigenvalues --- 0.04519 0.04549 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04718 0.04923 Eigenvalues --- 0.05054 0.05075 0.05108 0.05137 0.05162 Eigenvalues --- 0.05177 0.05224 0.05269 0.05328 0.05405 Eigenvalues --- 0.05442 0.05618 0.05627 0.05802 0.05831 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06011 Eigenvalues --- 0.06061 0.06066 0.06089 0.06127 0.06208 Eigenvalues --- 0.06256 0.06268 0.06295 0.06396 0.06679 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07080 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07716 0.07723 0.07741 0.07752 Eigenvalues --- 0.07789 0.07875 0.07907 0.07971 0.07975 Eigenvalues --- 0.08007 0.08066 0.08096 0.08140 0.08150 Eigenvalues --- 0.08163 0.08234 0.08254 0.08289 0.08320 Eigenvalues --- 0.08390 0.08496 0.08675 0.08778 0.08924 Eigenvalues --- 0.09015 0.09024 0.09182 0.09294 0.09381 Eigenvalues --- 0.09397 0.09839 0.09861 0.10016 0.10089 Eigenvalues --- 0.10180 0.10281 0.10418 0.11232 0.11500 Eigenvalues --- 0.12126 0.12128 0.12305 0.12685 0.14085 Eigenvalues --- 0.14293 0.14863 0.14872 0.15501 0.15997 Eigenvalues --- 0.17057 0.17229 0.17365 0.17453 0.17595 Eigenvalues --- 0.17779 0.18286 0.18920 0.19605 0.20670 Eigenvalues --- 0.20795 0.20933 0.20992 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22502 Eigenvalues --- 0.22670 0.22761 0.22908 0.23202 0.23263 Eigenvalues --- 0.24207 0.24353 0.24443 0.24477 0.24525 Eigenvalues --- 0.24568 0.24590 0.24651 0.24844 0.24923 Eigenvalues --- 0.26087 0.26800 0.26847 0.26902 0.26953 Eigenvalues --- 0.27123 0.27155 0.27576 0.27587 0.27780 Eigenvalues --- 0.27914 0.27986 0.28148 0.28220 0.28859 Eigenvalues --- 0.29227 0.29353 0.29823 0.30075 0.30302 Eigenvalues --- 0.30495 0.30743 0.30833 0.31210 0.31330 Eigenvalues --- 0.32018 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32514 0.32541 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33054 0.33076 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33219 0.33266 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33441 Eigenvalues --- 0.33484 0.33499 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33813 0.33819 0.33860 Eigenvalues --- 0.33873 0.33912 0.33936 0.34011 0.34095 Eigenvalues --- 0.34312 0.34496 0.34722 0.34837 0.35103 Eigenvalues --- 0.35192 0.35331 0.35407 0.35669 0.51578 Eigenvalues --- 0.62416 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 D62 R7 D66 1 -0.56191 0.55530 -0.12184 -0.12113 0.11975 D73 D65 D75 D23 D63 1 0.11765 -0.11578 -0.11573 -0.11371 0.11369 RFO step: Lambda0=4.810831912D-06 Lambda=-2.91011859D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07118769 RMS(Int)= 0.00074270 Iteration 2 RMS(Cart)= 0.00156849 RMS(Int)= 0.00003989 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00003989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53422 0.00007 0.00000 0.01413 0.01419 2.54841 R2 2.43025 -0.00032 0.00000 -0.00245 -0.00240 2.42785 R3 2.79333 -0.00007 0.00000 0.00018 0.00018 2.79351 R4 2.93861 -0.00014 0.00000 -0.00190 -0.00190 2.93672 R5 2.67434 0.00016 0.00000 -0.00828 -0.00827 2.66607 R6 3.69931 -0.00049 0.00000 -0.00880 -0.00881 3.69050 R7 3.69605 0.00006 0.00000 -0.00343 -0.00352 3.69254 R8 4.07158 -0.00007 0.00000 -0.01508 -0.01508 4.05650 R9 3.87635 0.00014 0.00000 0.01015 0.01015 3.88651 R10 3.85449 0.00016 0.00000 0.01030 0.01030 3.86478 R11 2.39452 -0.00003 0.00000 0.00149 0.00148 2.39600 R12 4.36373 0.00004 0.00000 -0.00088 -0.00089 4.36284 R13 2.89377 0.00019 0.00000 0.00202 0.00202 2.89579 R14 2.12276 -0.00006 0.00000 0.00072 0.00072 2.12348 R15 2.69833 0.00012 0.00000 0.00054 0.00053 2.69887 R16 2.68992 0.00011 0.00000 0.00026 0.00028 2.69019 R17 2.70503 0.00017 0.00000 0.00084 0.00084 2.70587 R18 2.71980 -0.00014 0.00000 -0.00003 -0.00004 2.71976 R19 2.09188 -0.00002 0.00000 -0.00001 -0.00001 2.09188 R20 2.07773 0.00005 0.00000 -0.00003 -0.00003 2.07769 R21 2.92908 -0.00018 0.00000 -0.00065 -0.00065 2.92842 R22 2.09890 -0.00002 0.00000 0.00009 0.00009 2.09899 R23 2.07548 0.00003 0.00000 -0.00001 0.00001 2.07549 R24 2.88706 0.00004 0.00000 -0.00035 -0.00034 2.88671 R25 2.07530 -0.00010 0.00000 -0.00008 -0.00008 2.07521 R26 2.09613 0.00002 0.00000 0.00000 0.00000 2.09614 R27 2.88210 -0.00020 0.00000 -0.00137 -0.00136 2.88074 R28 2.08009 -0.00007 0.00000 0.00068 0.00068 2.08076 R29 2.08739 -0.00004 0.00000 -0.00021 -0.00021 2.08718 R30 2.90905 0.00025 0.00000 -0.00083 -0.00085 2.90821 R31 2.29698 -0.00006 0.00000 0.00021 0.00021 2.29719 R32 2.78267 -0.00004 0.00000 0.00022 0.00023 2.78290 R33 2.08941 -0.00001 0.00000 -0.00001 -0.00001 2.08940 R34 2.08384 0.00006 0.00000 0.00017 0.00017 2.08401 R35 2.92542 -0.00003 0.00000 0.00033 0.00033 2.92575 R36 2.90674 -0.00001 0.00000 -0.00001 -0.00001 2.90673 R37 2.90953 -0.00002 0.00000 -0.00034 -0.00034 2.90919 R38 2.91407 -0.00010 0.00000 -0.00040 -0.00040 2.91367 R39 2.08838 0.00000 0.00000 -0.00002 -0.00002 2.08836 R40 2.90859 -0.00001 0.00000 0.00002 0.00002 2.90860 R41 2.90907 0.00001 0.00000 0.00003 0.00003 2.90910 R42 2.08986 0.00000 0.00000 -0.00001 -0.00001 2.08985 R43 2.09019 -0.00000 0.00000 -0.00004 -0.00004 2.09016 R44 2.90853 0.00002 0.00000 0.00007 0.00007 2.90860 R45 2.08429 0.00001 0.00000 0.00002 0.00002 2.08431 R46 2.08715 -0.00002 0.00000 0.00008 0.00008 2.08723 R47 2.90949 0.00001 0.00000 -0.00004 -0.00005 2.90944 R48 2.08789 -0.00000 0.00000 -0.00005 -0.00005 2.08784 R49 2.90953 -0.00002 0.00000 -0.00002 -0.00002 2.90952 R50 2.09029 0.00000 0.00000 -0.00003 -0.00003 2.09025 R51 2.09037 -0.00000 0.00000 -0.00001 -0.00001 2.09036 R52 2.90907 -0.00001 0.00000 -0.00005 -0.00005 2.90902 R53 2.08007 -0.00008 0.00000 -0.00048 -0.00048 2.07959 R54 2.08429 0.00006 0.00000 -0.00008 -0.00008 2.08420 R55 2.90469 0.00004 0.00000 0.00005 0.00005 2.90474 R56 2.09051 -0.00002 0.00000 -0.00014 -0.00014 2.09038 R57 2.09038 -0.00000 0.00000 -0.00004 -0.00004 2.09034 R58 2.90843 0.00002 0.00000 0.00020 0.00020 2.90863 R59 2.08850 0.00000 0.00000 -0.00005 -0.00005 2.08845 R60 2.08434 0.00000 0.00000 0.00004 0.00004 2.08438 R61 2.08965 -0.00006 0.00000 0.00006 0.00006 2.08971 R62 2.90635 0.00000 0.00000 0.00031 0.00031 2.90666 R63 2.91305 -0.00003 0.00000 -0.00001 -0.00001 2.91304 R64 2.08758 -0.00001 0.00000 -0.00006 -0.00006 2.08752 R65 2.91075 0.00001 0.00000 -0.00008 -0.00008 2.91067 R66 2.90859 -0.00004 0.00000 -0.00008 -0.00008 2.90850 R67 2.90785 0.00002 0.00000 0.00040 0.00040 2.90825 R68 2.93389 0.00006 0.00000 -0.00009 -0.00009 2.93381 R69 2.08459 0.00002 0.00000 -0.00004 -0.00004 2.08455 R70 2.08476 0.00009 0.00000 0.00035 0.00035 2.08511 R71 2.90732 0.00001 0.00000 -0.00022 -0.00022 2.90709 R72 2.08984 -0.00000 0.00000 0.00001 0.00001 2.08985 R73 2.09019 -0.00000 0.00000 0.00002 0.00002 2.09021 R74 2.91076 0.00000 0.00000 -0.00015 -0.00015 2.91061 R75 2.08763 0.00000 0.00000 0.00004 0.00004 2.08768 R76 2.90852 0.00001 0.00000 -0.00015 -0.00015 2.90837 R77 2.08965 0.00000 0.00000 0.00002 0.00002 2.08966 R78 2.08984 -0.00000 0.00000 0.00001 0.00001 2.08985 R79 2.90885 0.00001 0.00000 -0.00002 -0.00002 2.90882 R80 2.08983 -0.00001 0.00000 -0.00003 -0.00003 2.08980 R81 2.08982 0.00000 0.00000 0.00002 0.00002 2.08984 R82 2.90869 -0.00004 0.00000 -0.00014 -0.00014 2.90856 R83 2.09087 -0.00001 0.00000 -0.00006 -0.00006 2.09082 R84 2.08692 -0.00003 0.00000 -0.00013 -0.00013 2.08679 R85 2.90755 0.00001 0.00000 0.00026 0.00026 2.90781 R86 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 R87 2.90319 0.00020 0.00000 -0.00052 -0.00052 2.90267 R88 2.08324 0.00015 0.00000 0.00028 0.00028 2.08352 R89 2.08392 -0.00001 0.00000 -0.00052 -0.00052 2.08340 R90 2.08561 -0.00001 0.00000 0.00023 0.00023 2.08585 R91 2.08274 0.00002 0.00000 0.00008 0.00008 2.08282 R92 2.91678 0.00001 0.00000 0.00008 0.00008 2.91686 R93 2.08361 0.00002 0.00000 0.00009 0.00009 2.08369 R94 2.08212 -0.00002 0.00000 -0.00003 -0.00003 2.08209 R95 2.08264 0.00000 0.00000 0.00002 0.00002 2.08266 R96 2.08349 -0.00001 0.00000 0.00022 0.00022 2.08371 R97 2.92084 -0.00010 0.00000 -0.00035 -0.00035 2.92049 R98 2.91799 -0.00008 0.00000 -0.00051 -0.00051 2.91748 R99 2.91757 0.00002 0.00000 0.00027 0.00027 2.91784 R100 2.08849 -0.00002 0.00000 -0.00010 -0.00010 2.08839 R101 2.08601 0.00002 0.00000 0.00020 0.00020 2.08621 R102 2.08559 0.00000 0.00000 0.00006 0.00006 2.08564 R103 2.08823 0.00002 0.00000 -0.00000 -0.00000 2.08823 R104 2.08624 -0.00003 0.00000 -0.00009 -0.00009 2.08615 R105 2.08603 0.00000 0.00000 0.00003 0.00003 2.08606 R106 2.08671 -0.00020 0.00000 -0.00087 -0.00087 2.08584 R107 2.08471 0.00052 0.00000 0.00113 0.00113 2.08584 R108 2.08817 0.00001 0.00000 0.00002 0.00002 2.08819 R109 2.68738 0.00008 0.00000 -0.00038 -0.00032 2.68706 R110 2.68651 0.00005 0.00000 0.00114 0.00117 2.68768 R111 2.09504 -0.00000 0.00000 0.00035 0.00035 2.09539 R112 2.91551 -0.00003 0.00000 -0.00349 -0.00348 2.91203 R113 2.07487 0.00003 0.00000 0.00005 0.00005 2.07492 R114 2.09382 -0.00004 0.00000 -0.00085 -0.00085 2.09297 R115 2.07558 0.00002 0.00000 0.00030 0.00030 2.07588 R116 2.90359 0.00005 0.00000 0.00369 0.00365 2.90724 R117 2.08190 0.00003 0.00000 0.00002 0.00002 2.08192 R118 2.08196 0.00002 0.00000 0.00032 0.00032 2.08228 R119 2.93522 -0.00011 0.00000 -0.00070 -0.00076 2.93446 R120 2.08182 0.00002 0.00000 0.00006 0.00006 2.08188 R121 2.08285 0.00003 0.00000 -0.00018 -0.00018 2.08267 A1 1.86300 0.00023 0.00000 -0.00243 -0.00250 1.86049 A2 1.69540 0.00010 0.00000 -0.00274 -0.00274 1.69266 A3 1.77407 -0.00040 0.00000 0.00227 0.00218 1.77626 A4 2.03737 -0.00090 0.00000 -0.00195 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0.00000 0.00325 0.00323 1.60703 A24 2.11369 -0.00018 0.00000 -0.00228 -0.00229 2.11141 A25 2.04961 -0.00015 0.00000 -0.00160 -0.00155 2.04806 A26 1.93626 0.00033 0.00000 0.00140 0.00137 1.93763 A27 2.11384 0.00009 0.00000 -0.00414 -0.00413 2.10971 A28 2.19861 -0.00001 0.00000 0.00160 0.00153 2.20015 A29 1.89888 -0.00007 0.00000 -0.00131 -0.00131 1.89757 A30 2.06321 -0.00038 0.00000 -0.00305 -0.00303 2.06018 A31 1.94249 0.00027 0.00000 -0.00259 -0.00258 1.93991 A32 1.91988 -0.00004 0.00000 0.00068 0.00063 1.92051 A33 1.91604 -0.00007 0.00000 -0.00088 -0.00088 1.91516 A34 1.86651 0.00007 0.00000 0.00072 0.00072 1.86723 A35 1.85827 0.00004 0.00000 -0.00015 -0.00016 1.85811 A36 1.89577 -0.00001 0.00000 0.00017 0.00016 1.89593 A37 1.94207 -0.00001 0.00000 0.00063 0.00063 1.94271 A38 1.98288 -0.00001 0.00000 -0.00053 -0.00052 1.98235 A39 1.92084 -0.00001 0.00000 -0.00080 -0.00078 1.92006 A40 1.86454 -0.00003 0.00000 0.00060 0.00060 1.86514 A41 1.81719 0.00001 0.00000 -0.00068 -0.00070 1.81650 A42 1.91439 -0.00006 0.00000 -0.00102 -0.00102 1.91337 A43 1.93840 -0.00007 0.00000 -0.00062 -0.00062 1.93778 A44 2.00386 0.00016 0.00000 0.00249 0.00249 2.00635 A45 2.18141 0.00004 0.00000 -0.00367 -0.00375 2.17766 A46 1.87144 -0.00009 0.00000 0.00087 0.00089 1.87233 A47 1.91331 -0.00008 0.00000 -0.00079 -0.00079 1.91252 A48 1.82749 0.00022 0.00000 0.00041 0.00038 1.82787 A49 1.92679 -0.00000 0.00000 -0.00221 -0.00221 1.92457 A50 1.97441 -0.00008 0.00000 0.00064 0.00065 1.97506 A51 1.94571 0.00004 0.00000 0.00118 0.00118 1.94689 A52 1.87109 0.00006 0.00000 0.00074 0.00077 1.87186 A53 1.90638 0.00006 0.00000 0.00022 0.00025 1.90662 A54 1.86031 -0.00012 0.00000 -0.00101 -0.00110 1.85921 A55 1.89770 0.00001 0.00000 -0.00096 -0.00097 1.89673 A56 1.96773 -0.00015 0.00000 -0.00097 -0.00095 1.96678 A57 1.95768 0.00014 0.00000 0.00198 0.00200 1.95968 A58 1.87474 -0.00000 0.00000 -0.00003 -0.00003 1.87471 A59 1.91084 0.00001 0.00000 -0.00002 -0.00002 1.91082 A60 1.92159 0.00000 0.00000 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-0.00000 0.00000 -0.00228 -0.00229 -0.40026 D367 -2.52376 0.00002 0.00000 -0.00213 -0.00214 -2.52590 D368 1.63859 0.00001 0.00000 -0.00320 -0.00320 1.63538 D369 1.67363 -0.00001 0.00000 -0.00256 -0.00257 1.67107 D370 -0.45216 0.00002 0.00000 -0.00241 -0.00242 -0.45457 D371 -2.57299 0.00001 0.00000 -0.00348 -0.00348 -2.57648 D372 -2.51423 0.00002 0.00000 -0.00174 -0.00174 -2.51597 D373 1.64316 0.00005 0.00000 -0.00159 -0.00159 1.64157 D374 -0.47767 0.00004 0.00000 -0.00266 -0.00266 -0.48033 D375 3.13793 0.00005 0.00000 0.01148 0.01147 -3.13378 D376 -1.05022 0.00002 0.00000 0.01069 0.01068 -1.03953 D377 1.04193 0.00007 0.00000 0.01194 0.01193 1.05386 D378 1.05159 0.00006 0.00000 0.00917 0.00915 1.06074 D379 -3.13656 0.00004 0.00000 0.00838 0.00836 -3.12820 D380 -1.04441 0.00008 0.00000 0.00963 0.00961 -1.03480 D381 -1.05499 -0.00003 0.00000 0.01038 0.01041 -1.04458 D382 1.04004 -0.00006 0.00000 0.00959 0.00962 1.04967 D383 3.13219 -0.00001 0.00000 0.01084 0.01087 -3.14012 D384 -3.13356 -0.00006 0.00000 0.00103 0.00101 -3.13255 D385 -1.04005 -0.00006 0.00000 0.00090 0.00087 -1.03918 D386 1.05624 -0.00006 0.00000 0.00116 0.00113 1.05738 D387 -1.05581 -0.00003 0.00000 0.00335 0.00334 -1.05247 D388 1.03770 -0.00003 0.00000 0.00321 0.00321 1.04090 D389 3.13399 -0.00003 0.00000 0.00348 0.00347 3.13746 D390 1.04938 0.00009 0.00000 0.00192 0.00196 1.05133 D391 -3.14030 0.00008 0.00000 0.00178 0.00182 -3.13848 D392 -1.04401 0.00009 0.00000 0.00205 0.00208 -1.04192 D393 -1.06505 0.00007 0.00000 0.01140 0.01143 -1.05362 D394 1.03082 0.00007 0.00000 0.01210 0.01213 1.04295 D395 3.12603 0.00002 0.00000 0.01023 0.01027 3.13630 D396 3.13837 -0.00011 0.00000 0.01115 0.01114 -3.13368 D397 -1.04894 -0.00011 0.00000 0.01185 0.01184 -1.03711 D398 1.04627 -0.00016 0.00000 0.00998 0.00997 1.05624 D399 1.03330 0.00013 0.00000 0.01186 0.01183 1.04514 D400 3.12918 0.00012 0.00000 0.01256 0.01253 -3.14147 D401 -1.05880 0.00008 0.00000 0.01070 0.01067 -1.04813 D402 -1.60588 -0.00001 0.00000 0.00814 0.00814 -1.59774 D403 2.59845 0.00003 0.00000 0.00805 0.00811 2.60656 D404 0.45460 0.00004 0.00000 0.00972 0.00976 0.46436 D405 1.39331 -0.00001 0.00000 -0.00824 -0.00824 1.38506 D406 -0.68555 0.00003 0.00000 -0.00833 -0.00827 -0.69382 D407 -2.82940 0.00004 0.00000 -0.00666 -0.00663 -2.83603 D408 1.67067 -0.00004 0.00000 -0.03928 -0.03924 1.63143 D409 -0.38861 -0.00004 0.00000 -0.03694 -0.03696 -0.42557 D410 -2.52982 -0.00006 0.00000 -0.03666 -0.03668 -2.56650 D411 -1.34039 -0.00007 0.00000 -0.02458 -0.02458 -1.36497 D412 2.88351 -0.00007 0.00000 -0.02224 -0.02229 2.86122 D413 0.74229 -0.00009 0.00000 -0.02196 -0.02201 0.72028 D414 2.45795 -0.00003 0.00000 0.03633 0.03630 2.49425 D415 -1.73314 -0.00001 0.00000 0.03682 0.03684 -1.69630 D416 0.34457 -0.00001 0.00000 0.03366 0.03366 0.37824 D417 0.39940 -0.00001 0.00000 0.03590 0.03589 0.43530 D418 2.49150 0.00001 0.00000 0.03638 0.03643 2.52793 D419 -1.71397 0.00001 0.00000 0.03322 0.03326 -1.68072 D420 -1.76598 -0.00001 0.00000 0.03452 0.03448 -1.73150 D421 0.32611 0.00001 0.00000 0.03501 0.03502 0.36114 D422 2.40383 0.00000 0.00000 0.03185 0.03185 2.43568 D423 -0.48907 0.00006 0.00000 0.04204 0.04204 -0.44704 D424 -2.61704 0.00006 0.00000 0.04627 0.04629 -2.57075 D425 1.57316 0.00004 0.00000 0.04689 0.04686 1.62003 D426 1.57119 0.00002 0.00000 0.04435 0.04432 1.61551 D427 -0.55677 0.00002 0.00000 0.04858 0.04858 -0.50820 D428 -2.64976 -0.00000 0.00000 0.04921 0.04915 -2.60061 D429 -2.55116 0.00004 0.00000 0.04153 0.04155 -2.50962 D430 1.60405 0.00005 0.00000 0.04575 0.04581 1.64986 D431 -0.48893 0.00002 0.00000 0.04638 0.04638 -0.44255 D432 0.08568 -0.00002 0.00000 -0.04464 -0.04466 0.04102 D433 2.20092 0.00000 0.00000 -0.04914 -0.04919 2.15174 D434 -1.97153 -0.00000 0.00000 -0.05124 -0.05122 -2.02275 D435 -2.01224 -0.00004 0.00000 -0.04881 -0.04879 -2.06103 D436 0.10301 -0.00002 0.00000 -0.05332 -0.05332 0.04969 D437 2.21374 -0.00003 0.00000 -0.05541 -0.05535 2.15839 D438 2.16466 -0.00005 0.00000 -0.05004 -0.05008 2.11458 D439 -2.00328 -0.00003 0.00000 -0.05454 -0.05461 -2.05789 D440 0.10745 -0.00004 0.00000 -0.05664 -0.05664 0.05081 Item Value Threshold Converged? Maximum Force 0.002028 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.374914 0.001800 NO RMS Displacement 0.071167 0.001200 NO Predicted change in Energy=-1.610028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.464339 1.143596 0.652155 2 1 0 0.880685 0.020117 0.033235 3 8 0 -0.782513 0.977874 0.913896 4 3 0 -2.103597 -0.277776 0.212460 5 8 0 -0.657236 -1.354657 -0.540209 6 6 0 0.535414 -1.340273 -0.110126 7 8 0 -3.528307 -1.553757 -0.762218 8 8 0 -2.659158 -1.040476 2.039878 9 6 0 -4.827773 -1.760141 -0.206801 10 1 0 -5.574655 -1.173189 -0.775172 11 1 0 -4.798732 -1.385136 0.826329 12 6 0 -3.223901 -2.641170 -1.629094 13 1 0 -3.700783 -2.482623 -2.619639 14 1 0 -2.131832 -2.660763 -1.744289 15 6 0 -2.284981 -0.312742 3.214903 16 1 0 -2.039160 0.710309 2.900443 17 1 0 -3.132200 -0.301621 3.930783 18 6 0 -2.266978 -2.419303 2.168034 19 1 0 -1.659358 -2.669416 1.284492 20 1 0 -3.169533 -3.055924 2.168281 21 6 0 1.396430 1.073814 1.797401 22 6 0 2.128418 0.930504 2.757292 23 6 0 0.468888 3.611981 0.214117 24 1 0 1.081063 3.775764 1.120156 25 1 0 -0.588618 3.606305 0.526922 26 6 0 0.813582 2.233014 -0.399628 27 6 0 0.724428 4.734485 -0.806012 28 1 0 0.470577 5.708180 -0.349117 29 6 0 2.208605 4.725524 -1.213654 30 1 0 2.844767 4.909819 -0.328016 31 1 0 2.410441 5.538492 -1.935958 32 6 0 2.296610 2.245452 -0.812495 33 1 0 2.572051 1.271196 -1.250096 34 1 0 2.933578 2.390771 0.078073 35 6 0 2.559227 3.363175 -1.838229 36 1 0 3.625941 3.350347 -2.125664 37 6 0 1.685434 3.130389 -3.084350 38 1 0 1.883060 3.915156 -3.838390 39 1 0 1.941748 2.159739 -3.548846 40 6 0 -0.061195 2.028730 -1.652752 41 1 0 -1.119263 2.018252 -1.350386 42 1 0 0.153832 1.041255 -2.094422 43 6 0 -0.150276 4.503491 -2.051553 44 1 0 -1.219985 4.522999 -1.770522 45 1 0 0.010410 5.316152 -2.784600 46 6 0 0.200357 3.142562 -2.679255 47 1 0 -0.429582 2.973133 -3.571363 48 6 0 3.049625 -1.606208 -0.308884 49 1 0 3.203557 -0.514552 -0.273973 50 1 0 3.064778 -1.962124 0.737991 51 6 0 4.180655 -2.272994 -1.110154 52 1 0 5.152901 -2.021913 -0.649735 53 6 0 1.681169 -1.925151 -0.942815 54 6 0 1.662530 -1.439912 -2.403176 55 1 0 1.784755 -0.343974 -2.431522 56 1 0 0.680114 -1.666721 -2.851385 57 6 0 4.148022 -1.759322 -2.561868 58 1 0 4.972561 -2.212304 -3.143207 59 1 0 4.300885 -0.663963 -2.578052 60 6 0 2.792536 -2.109475 -3.204018 61 1 0 2.770156 -1.741686 -4.245509 62 6 0 2.596674 -3.635943 -3.190610 63 1 0 1.631926 -3.896800 -3.663911 64 1 0 3.393198 -4.127529 -3.779598 65 6 0 3.982861 -3.799318 -1.100922 66 1 0 4.021504 -4.178663 -0.062864 67 1 0 4.799748 -4.292930 -1.659529 68 6 0 1.495940 -3.466564 -0.941308 69 1 0 1.490088 -3.836675 0.101348 70 1 0 0.513741 -3.712954 -1.381785 71 6 0 2.624766 -4.144039 -1.737874 72 1 0 2.474103 -5.238497 -1.723440 73 1 0 0.691605 -1.537543 0.985038 74 6 0 -1.087802 -1.071579 3.775965 75 6 0 -1.475334 -2.528801 3.483215 76 6 0 -5.111697 -3.280281 -0.306762 77 6 0 -3.819379 -3.857579 -0.922511 78 1 0 -5.976491 -3.469948 -0.964013 79 1 0 -5.338585 -3.724678 0.675575 80 1 0 -4.007379 -4.702359 -1.604869 81 1 0 -3.129195 -4.199592 -0.133514 82 1 0 -0.916800 -0.874442 4.847183 83 1 0 -0.182700 -0.782934 3.216548 84 1 0 -2.115818 -2.924765 4.290264 85 1 0 -0.602820 -3.195279 3.386650 86 6 0 3.019836 0.715520 3.909611 87 6 0 3.511119 -0.749624 3.888902 88 1 0 4.177224 -0.940395 4.749845 89 1 0 2.658445 -1.448602 3.944871 90 1 0 4.069052 -0.963693 2.961012 91 6 0 4.228504 1.670981 3.810993 92 1 0 4.910105 1.512443 4.666215 93 1 0 4.792556 1.494611 2.878561 94 1 0 3.898423 2.724332 3.819909 95 6 0 2.246067 0.984986 5.218342 96 1 0 1.878380 2.025218 5.250787 97 1 0 1.377382 0.309626 5.305514 98 1 0 2.904856 0.821118 6.090248 99 8 0 -3.373320 1.218801 -0.362625 100 6 0 -4.049833 1.419089 -1.597167 101 1 0 -3.421289 2.047680 -2.259977 102 6 0 -3.570676 2.405376 0.396265 103 1 0 -2.884993 3.194963 0.031482 104 1 0 -3.320431 2.184566 1.442851 105 6 0 -5.357701 2.145616 -1.228028 106 1 0 -5.629610 2.895181 -1.988271 107 1 0 -6.192475 1.430840 -1.147895 108 6 0 -5.041833 2.783400 0.152118 109 1 0 -5.188803 3.875195 0.161652 110 1 0 -5.684119 2.350407 0.936089 111 1 0 -4.185982 0.433487 -2.061559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0717220 0.0612559 0.0543569 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.4059760852 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.1441536961 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70994 LenP2D= 175289. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999958 0.000418 0.008725 0.002941 Ang= 1.06 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 106100427. Iteration 1 A*A^-1 deviation from unit magnitude is 2.54D-14 for 5938. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 5935 5731. Iteration 1 A^-1*A deviation from unit magnitude is 2.54D-14 for 5938. Iteration 1 A^-1*A deviation from orthogonality is 5.61D-15 for 5945 5156. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79200871 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70994 LenP2D= 175289. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000099333 -0.000011398 0.000036708 2 1 -0.000017034 0.000133019 -0.000006154 3 8 -0.000099001 0.000073572 -0.000017411 4 3 -0.000072867 0.000098592 -0.000042626 5 8 0.000012298 0.000088906 -0.000035705 6 6 -0.000043327 -0.000285144 0.000077293 7 8 0.000040912 -0.000019503 -0.000039235 8 8 -0.000058035 -0.000062215 -0.000020722 9 6 -0.000007208 -0.000005455 -0.000023318 10 1 0.000008729 0.000030118 0.000057591 11 1 0.000000421 -0.000003522 -0.000006459 12 6 0.000000459 -0.000037148 0.000010329 13 1 -0.000008017 0.000021516 0.000004839 14 1 -0.000012826 0.000012938 -0.000059539 15 6 -0.000111260 -0.000097658 0.000040499 16 1 0.000054411 0.000021902 -0.000034416 17 1 0.000004375 0.000015238 0.000005068 18 6 0.000085962 -0.000000846 0.000002542 19 1 0.000018587 0.000004719 0.000010161 20 1 0.000001647 -0.000017763 -0.000005612 21 6 0.000008466 -0.000059856 -0.000075552 22 6 -0.000060274 0.000038935 -0.000014504 23 6 0.000017201 0.000007009 -0.000012938 24 1 -0.000008258 0.000000140 -0.000004226 25 1 0.000045600 -0.000047922 0.000017935 26 6 0.000000980 0.000016234 0.000011741 27 6 0.000003528 -0.000003523 0.000008226 28 1 0.000002761 0.000001954 0.000000225 29 6 0.000003654 0.000002943 0.000001907 30 1 0.000000670 0.000001988 -0.000000895 31 1 0.000003299 0.000001590 -0.000000559 32 6 0.000007958 0.000004507 -0.000008206 33 1 -0.000005552 -0.000009384 0.000004964 34 1 0.000012684 0.000013047 0.000006950 35 6 0.000007761 0.000002176 0.000002019 36 1 0.000001487 0.000001288 -0.000002912 37 6 0.000004910 0.000004239 -0.000000598 38 1 0.000001670 0.000000600 -0.000001009 39 1 -0.000000881 0.000002583 -0.000000758 40 6 -0.000009161 0.000010449 0.000010608 41 1 -0.000040951 0.000007547 -0.000012237 42 1 0.000013935 -0.000037726 0.000049473 43 6 0.000004800 0.000002160 -0.000002487 44 1 -0.000014453 0.000005292 -0.000004241 45 1 0.000002488 0.000001750 -0.000000327 46 6 -0.000003743 0.000000116 -0.000000798 47 1 0.000001838 0.000002811 -0.000002837 48 6 -0.000000349 -0.000074724 0.000092674 49 1 -0.000008706 -0.000011748 0.000012465 50 1 0.000022596 0.000063117 -0.000104697 51 6 0.000024725 0.000005247 -0.000022066 52 1 -0.000003900 -0.000000183 0.000001715 53 6 -0.000022267 0.000025249 -0.000023804 54 6 0.000001218 -0.000022365 0.000011510 55 1 0.000004434 0.000012606 0.000002248 56 1 0.000035410 0.000006079 -0.000023230 57 6 -0.000015808 0.000000178 0.000003990 58 1 0.000000182 0.000002240 -0.000007358 59 1 0.000001307 0.000000911 -0.000002112 60 6 0.000000243 0.000004463 0.000000280 61 1 -0.000002000 0.000001942 -0.000002989 62 6 -0.000003455 0.000006739 0.000003212 63 1 0.000001286 0.000001119 -0.000001431 64 1 -0.000000323 0.000002313 -0.000001962 65 6 -0.000002534 0.000006421 0.000001140 66 1 -0.000000357 0.000003407 -0.000000876 67 1 -0.000001045 -0.000002095 -0.000003017 68 6 -0.000002989 0.000011448 0.000015671 69 1 -0.000000261 0.000000671 -0.000001130 70 1 -0.000033213 -0.000031589 -0.000007854 71 6 -0.000003764 -0.000007301 -0.000001603 72 1 0.000000143 0.000000913 -0.000002785 73 1 0.000055599 0.000069206 -0.000009962 74 6 0.000086531 0.000037332 0.000085528 75 6 -0.000034516 0.000003420 -0.000016524 76 6 -0.000026364 -0.000003183 0.000033740 77 6 0.000010620 0.000000856 0.000006102 78 1 -0.000026170 0.000030658 -0.000040013 79 1 0.000040013 -0.000011733 -0.000004079 80 1 -0.000006756 -0.000018138 0.000021041 81 1 -0.000006390 0.000026721 0.000009152 82 1 0.000009968 0.000025335 0.000000191 83 1 -0.000033092 -0.000026787 -0.000027775 84 1 -0.000014068 -0.000006735 0.000005189 85 1 -0.000010899 0.000014076 -0.000007581 86 6 0.000078361 -0.000054708 0.000056693 87 6 -0.000134674 0.000049686 -0.000088133 88 1 0.000011479 -0.000008490 0.000017492 89 1 0.000025427 -0.000032252 -0.000040834 90 1 0.000017209 -0.000009882 0.000096542 91 6 0.000047124 -0.000013668 0.000016494 92 1 0.000007330 -0.000007564 0.000010529 93 1 0.000021941 -0.000002912 -0.000007536 94 1 0.000002055 -0.000004671 -0.000004451 95 6 -0.000122603 0.000184937 0.000011591 96 1 0.000008764 -0.000056808 0.000018840 97 1 0.000007566 -0.000067460 0.000012094 98 1 -0.000011496 0.000004062 -0.000002915 99 8 -0.000007128 0.000033716 -0.000131663 100 6 0.000091490 -0.000069389 -0.000006504 101 1 0.000023567 -0.000012700 -0.000021749 102 6 0.000019937 -0.000028696 0.000165219 103 1 -0.000006028 -0.000018168 0.000004433 104 1 -0.000024771 -0.000027066 0.000021339 105 6 -0.000010180 0.000038197 0.000129838 106 1 -0.000046890 0.000102113 0.000047682 107 1 0.000015861 -0.000034527 -0.000030295 108 6 0.000013594 0.000061143 -0.000191664 109 1 0.000043017 0.000019447 -0.000066816 110 1 -0.000028155 -0.000079093 0.000014282 111 1 0.000022171 -0.000042151 0.000053697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285144 RMS 0.000042403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239305 RMS 0.000026418 Search for a saddle point. Step number 21 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02022 -0.00006 0.00005 0.00036 0.00057 Eigenvalues --- 0.00079 0.00091 0.00163 0.00231 0.00271 Eigenvalues --- 0.00316 0.00361 0.00386 0.00389 0.00413 Eigenvalues --- 0.00430 0.00499 0.00533 0.00580 0.00622 Eigenvalues --- 0.00629 0.00767 0.00841 0.00878 0.00895 Eigenvalues --- 0.00908 0.00924 0.00941 0.00984 0.01015 Eigenvalues --- 0.01038 0.01069 0.01080 0.01081 0.01085 Eigenvalues --- 0.01124 0.01286 0.01416 0.01502 0.01650 Eigenvalues --- 0.01958 0.02032 0.02075 0.02102 0.02129 Eigenvalues --- 0.02152 0.02159 0.02177 0.02272 0.02426 Eigenvalues --- 0.02551 0.02802 0.02901 0.03157 0.03158 Eigenvalues --- 0.03235 0.03311 0.03349 0.03424 0.03438 Eigenvalues --- 0.03550 0.03611 0.03667 0.03739 0.03815 Eigenvalues --- 0.03836 0.03845 0.03847 0.03863 0.03877 Eigenvalues --- 0.03892 0.03926 0.03958 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04151 Eigenvalues --- 0.04177 0.04202 0.04220 0.04359 0.04402 Eigenvalues --- 0.04442 0.04475 0.04502 0.04510 0.04515 Eigenvalues --- 0.04519 0.04549 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04718 0.04923 Eigenvalues --- 0.05053 0.05076 0.05106 0.05137 0.05162 Eigenvalues --- 0.05177 0.05224 0.05269 0.05328 0.05406 Eigenvalues --- 0.05443 0.05616 0.05626 0.05801 0.05830 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06009 Eigenvalues --- 0.06061 0.06066 0.06089 0.06123 0.06208 Eigenvalues --- 0.06256 0.06268 0.06295 0.06396 0.06679 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07078 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07714 0.07723 0.07741 0.07752 Eigenvalues --- 0.07788 0.07874 0.07906 0.07962 0.07971 Eigenvalues --- 0.07990 0.08063 0.08095 0.08138 0.08147 Eigenvalues --- 0.08162 0.08234 0.08253 0.08289 0.08319 Eigenvalues --- 0.08389 0.08495 0.08673 0.08772 0.08923 Eigenvalues --- 0.09016 0.09024 0.09177 0.09293 0.09381 Eigenvalues --- 0.09397 0.09838 0.09861 0.10015 0.10089 Eigenvalues --- 0.10180 0.10281 0.10414 0.11230 0.11498 Eigenvalues --- 0.12125 0.12128 0.12292 0.12685 0.14080 Eigenvalues --- 0.14293 0.14863 0.14871 0.15501 0.15990 Eigenvalues --- 0.17056 0.17229 0.17365 0.17453 0.17595 Eigenvalues --- 0.17770 0.18284 0.18919 0.19599 0.20670 Eigenvalues --- 0.20795 0.20933 0.20991 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22761 0.22930 0.23198 0.23262 Eigenvalues --- 0.24207 0.24352 0.24453 0.24477 0.24525 Eigenvalues --- 0.24571 0.24589 0.24651 0.24844 0.24920 Eigenvalues --- 0.26085 0.26800 0.26847 0.26902 0.26952 Eigenvalues --- 0.27123 0.27155 0.27575 0.27586 0.27779 Eigenvalues --- 0.27914 0.27985 0.28147 0.28218 0.28859 Eigenvalues --- 0.29228 0.29386 0.29822 0.30082 0.30302 Eigenvalues --- 0.30493 0.30743 0.30834 0.31211 0.31337 Eigenvalues --- 0.32020 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32514 0.32541 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33056 0.33076 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33266 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33441 Eigenvalues --- 0.33484 0.33499 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33813 0.33819 0.33860 Eigenvalues --- 0.33877 0.33914 0.33936 0.34011 0.34096 Eigenvalues --- 0.34311 0.34495 0.34722 0.34836 0.35103 Eigenvalues --- 0.35193 0.35331 0.35406 0.35676 0.51574 Eigenvalues --- 0.62411 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D66 1 -0.56175 0.55544 -0.12147 -0.12079 0.11946 D73 D65 D75 D63 D23 1 0.11801 -0.11596 -0.11543 0.11463 -0.11339 RFO step: Lambda0=4.291282912D-07 Lambda=-1.69550413D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11026614 RMS(Int)= 0.01072006 Iteration 2 RMS(Cart)= 0.03981338 RMS(Int)= 0.00100701 Iteration 3 RMS(Cart)= 0.00180592 RMS(Int)= 0.00020265 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00020264 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54841 -0.00003 0.00000 -0.01001 -0.01003 2.53838 R2 2.42785 0.00009 0.00000 0.00177 0.00174 2.42959 R3 2.79351 -0.00007 0.00000 0.00104 0.00104 2.79454 R4 2.93672 0.00005 0.00000 -0.00098 -0.00098 2.93574 R5 2.66607 -0.00016 0.00000 0.00922 0.00922 2.67529 R6 3.69050 -0.00002 0.00000 -0.01146 -0.01149 3.67901 R7 3.69254 -0.00000 0.00000 -0.00446 -0.00444 3.68810 R8 4.05650 0.00002 0.00000 -0.00848 -0.00856 4.04794 R9 3.88651 -0.00007 0.00000 -0.00491 -0.00491 3.88159 R10 3.86478 -0.00004 0.00000 -0.01659 -0.01659 3.84820 R11 2.39600 -0.00005 0.00000 -0.00197 -0.00192 2.39408 R12 4.36284 -0.00002 0.00000 -0.00537 -0.00528 4.35756 R13 2.89579 -0.00003 0.00000 0.00033 0.00033 2.89612 R14 2.12348 0.00003 0.00000 0.00065 0.00065 2.12413 R15 2.69887 0.00001 0.00000 -0.00490 -0.00488 2.69399 R16 2.69019 0.00001 0.00000 -0.00190 -0.00173 2.68846 R17 2.70587 -0.00000 0.00000 0.00224 0.00226 2.70812 R18 2.71976 0.00002 0.00000 0.00219 0.00215 2.72190 R19 2.09188 0.00000 0.00000 0.00099 0.00099 2.09286 R20 2.07769 0.00001 0.00000 -0.00030 -0.00030 2.07740 R21 2.92842 0.00002 0.00000 0.00085 0.00056 2.92899 R22 2.09899 0.00000 0.00000 -0.00011 -0.00011 2.09887 R23 2.07549 -0.00003 0.00000 -0.00048 -0.00043 2.07506 R24 2.88671 -0.00001 0.00000 0.00346 0.00369 2.89040 R25 2.07521 -0.00002 0.00000 -0.00009 -0.00009 2.07513 R26 2.09614 -0.00001 0.00000 -0.00046 -0.00046 2.09568 R27 2.88074 0.00007 0.00000 0.00136 0.00143 2.88217 R28 2.08076 0.00002 0.00000 0.00095 0.00095 2.08171 R29 2.08718 -0.00001 0.00000 -0.00137 -0.00137 2.08581 R30 2.90821 -0.00005 0.00000 -0.00411 -0.00416 2.90405 R31 2.29719 -0.00012 0.00000 -0.00025 -0.00025 2.29694 R32 2.78290 -0.00010 0.00000 -0.00073 -0.00072 2.78217 R33 2.08940 -0.00000 0.00000 -0.00007 -0.00007 2.08933 R34 2.08401 -0.00005 0.00000 -0.00014 -0.00014 2.08388 R35 2.92575 0.00002 0.00000 0.00045 0.00045 2.92620 R36 2.90673 -0.00001 0.00000 -0.00032 -0.00032 2.90641 R37 2.90919 0.00001 0.00000 -0.00006 -0.00006 2.90912 R38 2.91367 0.00005 0.00000 -0.00023 -0.00023 2.91343 R39 2.08836 -0.00000 0.00000 -0.00002 -0.00002 2.08835 R40 2.90860 0.00000 0.00000 -0.00014 -0.00014 2.90847 R41 2.90910 -0.00000 0.00000 -0.00012 -0.00012 2.90898 R42 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 R43 2.09016 -0.00000 0.00000 -0.00001 -0.00001 2.09015 R44 2.90860 -0.00001 0.00000 -0.00018 -0.00018 2.90842 R45 2.08431 -0.00001 0.00000 -0.00033 -0.00033 2.08397 R46 2.08723 0.00000 0.00000 0.00029 0.00029 2.08753 R47 2.90944 -0.00000 0.00000 0.00003 0.00003 2.90947 R48 2.08784 -0.00000 0.00000 -0.00003 -0.00003 2.08781 R49 2.90952 0.00001 0.00000 0.00014 0.00014 2.90965 R50 2.09025 -0.00000 0.00000 -0.00003 -0.00003 2.09022 R51 2.09036 0.00000 0.00000 0.00001 0.00001 2.09038 R52 2.90902 0.00001 0.00000 0.00023 0.00023 2.90925 R53 2.07959 0.00004 0.00000 0.00031 0.00031 2.07991 R54 2.08420 -0.00001 0.00000 0.00024 0.00024 2.08444 R55 2.90474 -0.00001 0.00000 0.00034 0.00034 2.90507 R56 2.09038 0.00002 0.00000 0.00011 0.00011 2.09049 R57 2.09034 -0.00000 0.00000 -0.00003 -0.00003 2.09031 R58 2.90863 0.00000 0.00000 0.00001 0.00001 2.90865 R59 2.08845 -0.00000 0.00000 -0.00007 -0.00007 2.08839 R60 2.08438 0.00001 0.00000 -0.00010 -0.00010 2.08428 R61 2.08971 0.00012 0.00000 0.00120 0.00120 2.09092 R62 2.90666 -0.00000 0.00000 0.00036 0.00036 2.90702 R63 2.91304 0.00002 0.00000 0.00030 0.00030 2.91334 R64 2.08752 -0.00000 0.00000 -0.00012 -0.00012 2.08740 R65 2.91067 -0.00000 0.00000 0.00005 0.00005 2.91072 R66 2.90850 0.00001 0.00000 0.00009 0.00009 2.90859 R67 2.90825 -0.00000 0.00000 0.00025 0.00025 2.90850 R68 2.93381 -0.00003 0.00000 0.00024 0.00024 2.93405 R69 2.08455 -0.00001 0.00000 -0.00033 -0.00033 2.08422 R70 2.08511 -0.00004 0.00000 -0.00020 -0.00020 2.08491 R71 2.90709 -0.00001 0.00000 -0.00016 -0.00016 2.90693 R72 2.08985 -0.00000 0.00000 -0.00003 -0.00003 2.08981 R73 2.09021 0.00000 0.00000 0.00002 0.00002 2.09024 R74 2.91061 -0.00001 0.00000 -0.00023 -0.00023 2.91038 R75 2.08768 -0.00000 0.00000 -0.00002 -0.00002 2.08766 R76 2.90837 -0.00000 0.00000 -0.00014 -0.00014 2.90823 R77 2.08966 -0.00000 0.00000 -0.00001 -0.00001 2.08965 R78 2.08985 -0.00000 0.00000 -0.00001 -0.00001 2.08984 R79 2.90882 -0.00000 0.00000 -0.00013 -0.00013 2.90869 R80 2.08980 0.00000 0.00000 -0.00003 -0.00003 2.08977 R81 2.08984 -0.00000 0.00000 -0.00004 -0.00004 2.08980 R82 2.90856 0.00002 0.00000 0.00007 0.00007 2.90863 R83 2.09082 0.00000 0.00000 -0.00007 -0.00007 2.09074 R84 2.08679 0.00002 0.00000 0.00013 0.00013 2.08692 R85 2.90781 0.00001 0.00000 -0.00001 -0.00001 2.90780 R86 2.08791 -0.00000 0.00000 -0.00002 -0.00002 2.08789 R87 2.90267 -0.00001 0.00000 -0.00191 -0.00190 2.90077 R88 2.08352 -0.00000 0.00000 0.00006 0.00006 2.08358 R89 2.08340 -0.00003 0.00000 0.00005 0.00005 2.08344 R90 2.08585 0.00000 0.00000 0.00030 0.00030 2.08615 R91 2.08282 0.00000 0.00000 0.00011 0.00011 2.08292 R92 2.91686 0.00000 0.00000 0.00568 0.00552 2.92238 R93 2.08369 0.00000 0.00000 -0.00064 -0.00064 2.08305 R94 2.08209 -0.00001 0.00000 -0.00035 -0.00035 2.08174 R95 2.08266 0.00000 0.00000 -0.00022 -0.00022 2.08243 R96 2.08371 -0.00000 0.00000 -0.00017 -0.00017 2.08354 R97 2.92049 -0.00003 0.00000 -0.00022 -0.00022 2.92026 R98 2.91748 0.00008 0.00000 -0.00002 -0.00002 2.91745 R99 2.91784 0.00001 0.00000 0.00082 0.00082 2.91867 R100 2.08839 -0.00001 0.00000 -0.00003 -0.00003 2.08836 R101 2.08621 -0.00004 0.00000 -0.00005 -0.00005 2.08615 R102 2.08564 0.00009 0.00000 0.00074 0.00074 2.08639 R103 2.08823 -0.00000 0.00000 -0.00006 -0.00006 2.08816 R104 2.08615 0.00000 0.00000 0.00012 0.00012 2.08627 R105 2.08606 0.00000 0.00000 -0.00001 -0.00001 2.08604 R106 2.08584 0.00005 0.00000 0.00132 0.00132 2.08716 R107 2.08584 -0.00005 0.00000 -0.00123 -0.00123 2.08460 R108 2.08819 -0.00000 0.00000 0.00006 0.00006 2.08825 R109 2.68706 -0.00003 0.00000 -0.00215 -0.00196 2.68510 R110 2.68768 -0.00004 0.00000 0.00059 0.00084 2.68852 R111 2.09539 0.00001 0.00000 0.00096 0.00096 2.09635 R112 2.91203 0.00000 0.00000 -0.00755 -0.00766 2.90437 R113 2.07492 -0.00001 0.00000 0.00027 0.00027 2.07519 R114 2.09297 0.00001 0.00000 -0.00089 -0.00089 2.09208 R115 2.07588 -0.00003 0.00000 0.00005 0.00005 2.07593 R116 2.90724 -0.00004 0.00000 0.00743 0.00742 2.91466 R117 2.08192 -0.00003 0.00000 -0.00027 -0.00027 2.08164 R118 2.08228 -0.00003 0.00000 0.00023 0.00023 2.08251 R119 2.93446 0.00016 0.00000 0.00219 0.00191 2.93638 R120 2.08188 -0.00002 0.00000 -0.00003 -0.00003 2.08185 R121 2.08267 -0.00003 0.00000 -0.00082 -0.00082 2.08185 A1 1.86049 0.00002 0.00000 -0.00044 -0.00063 1.85987 A2 1.69266 0.00001 0.00000 0.00092 0.00095 1.69362 A3 1.77626 -0.00003 0.00000 0.00703 0.00690 1.78315 A4 2.03533 -0.00013 0.00000 -0.00740 -0.00748 2.02785 A5 2.03354 0.00010 0.00000 0.00003 0.00030 2.03384 A6 1.99954 0.00004 0.00000 0.00245 0.00241 2.00195 A7 2.45655 0.00003 0.00000 0.00339 0.00314 2.45970 A8 2.29998 -0.00005 0.00000 0.01515 0.01485 2.31483 A9 1.56277 0.00000 0.00000 -0.00617 -0.00636 1.55641 A10 1.67301 -0.00000 0.00000 0.00679 0.00685 1.67985 A11 1.62130 -0.00002 0.00000 -0.00112 -0.00124 1.62006 A12 1.55958 -0.00003 0.00000 -0.00588 -0.00574 1.55384 A13 1.91541 0.00001 0.00000 0.02260 0.02264 1.93805 A14 2.42572 -0.00003 0.00000 -0.02988 -0.02996 2.39576 A15 1.57452 0.00000 0.00000 -0.00777 -0.00763 1.56689 A16 1.46585 0.00004 0.00000 0.01063 0.01074 1.47659 A17 1.93212 0.00002 0.00000 0.00759 0.00763 1.93976 A18 2.16440 0.00000 0.00000 0.01606 0.01605 2.18045 A19 1.61071 0.00002 0.00000 0.00566 0.00563 1.61633 A20 2.47208 -0.00002 0.00000 -0.02213 -0.02206 2.45002 A21 1.85002 0.00003 0.00000 -0.00224 -0.00240 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0.00000 0.00000 0.00136 0.00136 1.03807 D311 -1.05963 0.00001 0.00000 0.00135 0.00135 -1.05828 D312 1.05188 -0.00000 0.00000 0.00005 0.00005 1.05194 D313 -3.14061 -0.00000 0.00000 -0.00041 -0.00041 -3.14101 D314 -1.04142 0.00000 0.00000 0.00005 0.00005 -1.04136 D315 -3.11553 -0.00000 0.00000 -0.00011 -0.00011 -3.11565 D316 -1.02484 -0.00000 0.00000 -0.00057 -0.00057 -1.02541 D317 1.07435 -0.00000 0.00000 -0.00011 -0.00011 1.07424 D318 -1.05916 -0.00000 0.00000 -0.00007 -0.00007 -1.05923 D319 1.03153 -0.00000 0.00000 -0.00052 -0.00052 1.03101 D320 3.13072 0.00000 0.00000 -0.00006 -0.00006 3.13066 D321 1.06511 0.00000 0.00000 0.00038 0.00038 1.06549 D322 3.12318 0.00000 0.00000 0.00044 0.00044 3.12362 D323 -1.04583 0.00000 0.00000 0.00046 0.00046 -1.04538 D324 -3.12687 -0.00000 0.00000 0.00018 0.00018 -3.12669 D325 -1.06880 -0.00000 0.00000 0.00024 0.00024 -1.06856 D326 1.04538 0.00000 0.00000 0.00025 0.00025 1.04563 D327 -1.02809 0.00000 0.00000 0.00064 0.00064 -1.02745 D328 1.02998 0.00000 0.00000 0.00070 0.00070 1.03068 D329 -3.13903 0.00000 0.00000 0.00071 0.00071 -3.13832 D330 -1.05086 -0.00000 0.00000 -0.00023 -0.00023 -1.05109 D331 1.04237 0.00000 0.00000 -0.00007 -0.00007 1.04230 D332 3.13156 -0.00000 0.00000 -0.00007 -0.00007 3.13149 D333 3.12186 -0.00000 0.00000 -0.00011 -0.00011 3.12175 D334 -1.06810 0.00000 0.00000 0.00005 0.00005 -1.06804 D335 1.02110 -0.00000 0.00000 0.00006 0.00006 1.02115 D336 1.06448 -0.00000 0.00000 -0.00020 -0.00020 1.06428 D337 -3.12547 0.00000 0.00000 -0.00004 -0.00004 -3.12552 D338 -1.03628 -0.00000 0.00000 -0.00004 -0.00004 -1.03632 D339 1.05125 0.00000 0.00000 0.00028 0.00028 1.05154 D340 -1.03897 -0.00000 0.00000 0.00002 0.00002 -1.03895 D341 -3.13114 -0.00000 0.00000 0.00020 0.00020 -3.13095 D342 -3.12128 0.00000 0.00000 0.00051 0.00051 -3.12078 D343 1.07168 0.00000 0.00000 0.00025 0.00025 1.07192 D344 -1.02049 -0.00000 0.00000 0.00042 0.00042 -1.02007 D345 -1.06404 0.00000 0.00000 0.00049 0.00049 -1.06355 D346 3.12892 0.00000 0.00000 0.00023 0.00023 3.12915 D347 1.03675 0.00000 0.00000 0.00041 0.00041 1.03716 D348 -1.04811 -0.00000 0.00000 -0.00070 -0.00070 -1.04881 D349 1.04399 -0.00000 0.00000 -0.00066 -0.00066 1.04333 D350 3.14099 0.00000 0.00000 -0.00081 -0.00081 3.14019 D351 3.12214 -0.00000 0.00000 -0.00090 -0.00090 3.12124 D352 -1.06894 -0.00000 0.00000 -0.00086 -0.00086 -1.06980 D353 1.02806 0.00000 0.00000 -0.00101 -0.00101 1.02705 D354 1.05865 -0.00002 0.00000 -0.00151 -0.00151 1.05714 D355 -3.13244 -0.00002 0.00000 -0.00146 -0.00146 -3.13390 D356 -1.03543 -0.00001 0.00000 -0.00161 -0.00161 -1.03705 D357 0.57616 0.00002 0.00000 0.02384 0.02380 0.59996 D358 -1.48477 0.00001 0.00000 0.02626 0.02626 -1.45851 D359 2.68981 0.00001 0.00000 0.02381 0.02376 2.71357 D360 2.69750 0.00002 0.00000 0.02321 0.02319 2.72069 D361 0.63656 0.00001 0.00000 0.02564 0.02566 0.66222 D362 -1.47204 0.00001 0.00000 0.02318 0.02315 -1.44889 D363 -1.44873 0.00001 0.00000 0.02344 0.02344 -1.42529 D364 2.77352 0.00001 0.00000 0.02587 0.02591 2.79943 D365 0.66492 0.00000 0.00000 0.02341 0.02340 0.68832 D366 -0.40026 0.00001 0.00000 0.08739 0.08739 -0.31287 D367 -2.52590 0.00002 0.00000 0.08831 0.08839 -2.43751 D368 1.63538 0.00001 0.00000 0.09235 0.09220 1.72758 D369 1.67107 0.00002 0.00000 0.09611 0.09597 1.76704 D370 -0.45457 0.00002 0.00000 0.09702 0.09696 -0.35761 D371 -2.57648 0.00002 0.00000 0.10106 0.10078 -2.47570 D372 -2.51597 0.00001 0.00000 0.09527 0.09544 -2.42053 D373 1.64157 0.00002 0.00000 0.09618 0.09644 1.73801 D374 -0.48033 0.00001 0.00000 0.10023 0.10025 -0.38008 D375 -3.13378 0.00002 0.00000 -0.01995 -0.01983 3.12957 D376 -1.03953 0.00002 0.00000 -0.02038 -0.02026 -1.05980 D377 1.05386 0.00002 0.00000 -0.02067 -0.02055 1.03331 D378 1.06074 -0.00002 0.00000 -0.02075 -0.02091 1.03983 D379 -3.12820 -0.00002 0.00000 -0.02118 -0.02134 3.13364 D380 -1.03480 -0.00002 0.00000 -0.02147 -0.02163 -1.05643 D381 -1.04458 -0.00006 0.00000 -0.02575 -0.02571 -1.07029 D382 1.04967 -0.00006 0.00000 -0.02618 -0.02614 1.02353 D383 -3.14012 -0.00006 0.00000 -0.02647 -0.02643 3.11663 D384 -3.13255 -0.00001 0.00000 -0.00485 -0.00501 -3.13756 D385 -1.03918 -0.00002 0.00000 -0.00507 -0.00524 -1.04441 D386 1.05738 -0.00001 0.00000 -0.00493 -0.00510 1.05228 D387 -1.05247 -0.00002 0.00000 -0.00778 -0.00765 -1.06012 D388 1.04090 -0.00003 0.00000 -0.00801 -0.00787 1.03303 D389 3.13746 -0.00002 0.00000 -0.00787 -0.00773 3.12973 D390 1.05133 0.00003 0.00000 -0.00688 -0.00684 1.04449 D391 -3.13848 0.00003 0.00000 -0.00710 -0.00707 3.13764 D392 -1.04192 0.00004 0.00000 -0.00696 -0.00693 -1.04885 D393 -1.05362 -0.00003 0.00000 -0.01444 -0.01439 -1.06802 D394 1.04295 -0.00005 0.00000 -0.01499 -0.01494 1.02802 D395 3.13630 -0.00002 0.00000 -0.01379 -0.01374 3.12256 D396 -3.13368 0.00000 0.00000 -0.00757 -0.00744 -3.14112 D397 -1.03711 -0.00001 0.00000 -0.00811 -0.00798 -1.04509 D398 1.05624 0.00002 0.00000 -0.00692 -0.00678 1.04946 D399 1.04514 -0.00001 0.00000 -0.00972 -0.00990 1.03523 D400 -3.14147 -0.00003 0.00000 -0.01027 -0.01045 3.13126 D401 -1.04813 0.00000 0.00000 -0.00907 -0.00925 -1.05738 D402 -1.59774 -0.00001 0.00000 -0.05892 -0.05905 -1.65679 D403 2.60656 -0.00004 0.00000 -0.05690 -0.05675 2.54981 D404 0.46436 -0.00003 0.00000 -0.05426 -0.05414 0.41021 D405 1.38506 -0.00001 0.00000 -0.04473 -0.04473 1.34033 D406 -0.69382 -0.00005 0.00000 -0.04270 -0.04243 -0.73625 D407 -2.83603 -0.00003 0.00000 -0.04007 -0.03982 -2.87584 D408 1.63143 0.00001 0.00000 -0.01519 -0.01509 1.61634 D409 -0.42557 -0.00000 0.00000 -0.01225 -0.01236 -0.43793 D410 -2.56650 0.00004 0.00000 -0.01345 -0.01363 -2.58013 D411 -1.36497 0.00003 0.00000 -0.02797 -0.02801 -1.39298 D412 2.86122 0.00002 0.00000 -0.02503 -0.02528 2.83594 D413 0.72028 0.00007 0.00000 -0.02622 -0.02655 0.69373 D414 2.49425 0.00006 0.00000 0.10330 0.10313 2.59737 D415 -1.69630 0.00003 0.00000 0.10358 0.10370 -1.59261 D416 0.37824 0.00002 0.00000 0.09127 0.09124 0.46948 D417 0.43530 0.00004 0.00000 0.10572 0.10571 0.54101 D418 2.52793 0.00001 0.00000 0.10600 0.10629 2.63422 D419 -1.68072 0.00001 0.00000 0.09370 0.09383 -1.58688 D420 -1.73150 0.00005 0.00000 0.10172 0.10146 -1.63003 D421 0.36114 0.00002 0.00000 0.10200 0.10204 0.46317 D422 2.43568 0.00001 0.00000 0.08969 0.08958 2.52526 D423 -0.44704 -0.00003 0.00000 0.08196 0.08195 -0.36509 D424 -2.57075 -0.00005 0.00000 0.08878 0.08895 -2.48180 D425 1.62003 -0.00001 0.00000 0.09174 0.09163 1.71166 D426 1.61551 0.00000 0.00000 0.08340 0.08325 1.69876 D427 -0.50820 -0.00001 0.00000 0.09022 0.09024 -0.41795 D428 -2.60061 0.00003 0.00000 0.09318 0.09293 -2.50768 D429 -2.50962 -0.00002 0.00000 0.07932 0.07937 -2.43025 D430 1.64986 -0.00003 0.00000 0.08614 0.08637 1.73623 D431 -0.44255 0.00001 0.00000 0.08909 0.08905 -0.35350 D432 0.04102 0.00000 0.00000 -0.10240 -0.10233 -0.06131 D433 2.15174 -0.00004 0.00000 -0.11296 -0.11310 2.03864 D434 -2.02275 -0.00003 0.00000 -0.11710 -0.11693 -2.13968 D435 -2.06103 0.00002 0.00000 -0.11440 -0.11420 -2.17523 D436 0.04969 -0.00002 0.00000 -0.12496 -0.12496 -0.07527 D437 2.15839 -0.00002 0.00000 -0.12910 -0.12879 2.02960 D438 2.11458 0.00002 0.00000 -0.11791 -0.11802 1.99656 D439 -2.05789 -0.00002 0.00000 -0.12846 -0.12878 -2.18667 D440 0.05081 -0.00001 0.00000 -0.13260 -0.13261 -0.08180 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 1.239294 0.001800 NO RMS Displacement 0.141044 0.001200 NO Predicted change in Energy=-1.988576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.495046 1.131125 0.657808 2 1 0 0.890025 0.003284 0.044379 3 8 0 -0.767044 1.009766 0.870834 4 3 0 -2.110673 -0.213216 0.171412 5 8 0 -0.680128 -1.326963 -0.551143 6 6 0 0.509995 -1.350816 -0.117485 7 8 0 -3.538346 -1.478564 -0.802824 8 8 0 -2.743519 -0.916512 1.994598 9 6 0 -4.867216 -1.641915 -0.313186 10 1 0 -5.574709 -1.098127 -0.969154 11 1 0 -4.898621 -1.194827 0.690613 12 6 0 -3.248654 -2.571402 -1.666412 13 1 0 -3.703374 -2.395683 -2.664387 14 1 0 -2.155821 -2.621265 -1.761258 15 6 0 -2.352417 -0.186690 3.164259 16 1 0 -2.038876 0.813250 2.836151 17 1 0 -3.213330 -0.112375 3.859352 18 6 0 -2.398661 -2.307420 2.139898 19 1 0 -1.752839 -2.578277 1.289569 20 1 0 -3.318551 -2.915544 2.092182 21 6 0 1.371536 1.009429 1.842641 22 6 0 2.035711 0.810145 2.840924 23 6 0 0.621951 3.604537 0.275014 24 1 0 1.209379 3.720769 1.204440 25 1 0 -0.444745 3.640835 0.552286 26 6 0 0.925263 2.224515 -0.358485 27 6 0 0.961018 4.736204 -0.709784 28 1 0 0.735631 5.710162 -0.238762 29 6 0 2.456026 4.668978 -1.069291 30 1 0 3.069723 4.804956 -0.159399 31 1 0 2.718007 5.487440 -1.765608 32 6 0 2.420063 2.178782 -0.723676 33 1 0 2.664816 1.203788 -1.177141 34 1 0 3.033998 2.273154 0.189821 35 6 0 2.766103 3.306082 -1.713571 36 1 0 3.840046 3.251157 -1.967066 37 6 0 1.924231 3.140193 -2.992039 38 1 0 2.180952 3.931747 -3.720731 39 1 0 2.152677 2.169533 -3.470855 40 6 0 0.084514 2.086500 -1.643399 41 1 0 -0.982885 2.113920 -1.376352 42 1 0 0.273340 1.101325 -2.102167 43 6 0 0.118050 4.571642 -1.987268 44 1 0 -0.958336 4.633275 -1.739559 45 1 0 0.338221 5.391688 -2.696217 46 6 0 0.428426 3.210124 -2.634599 47 1 0 -0.178400 3.088621 -3.550188 48 6 0 3.016634 -1.695907 -0.305218 49 1 0 3.206813 -0.610873 -0.250047 50 1 0 3.013765 -2.071866 0.735413 51 6 0 4.129867 -2.385936 -1.112076 52 1 0 5.107058 -2.176274 -0.641656 53 6 0 1.642442 -1.957055 -0.953413 54 6 0 1.650226 -1.445925 -2.405156 55 1 0 1.809379 -0.354578 -2.413622 56 1 0 0.664068 -1.632919 -2.863157 57 6 0 4.124233 -1.845402 -2.554389 58 1 0 4.937302 -2.315174 -3.138517 59 1 0 4.313625 -0.755641 -2.549736 60 6 0 2.762397 -2.138487 -3.211225 61 1 0 2.759106 -1.751139 -4.245827 62 6 0 2.515353 -3.657416 -3.227022 63 1 0 1.545770 -3.877044 -3.711233 64 1 0 3.299048 -4.164945 -3.819676 65 6 0 3.880630 -3.904651 -1.131970 66 1 0 3.899507 -4.303872 -0.100858 67 1 0 4.684259 -4.415231 -1.694504 68 6 0 1.405155 -3.491183 -0.981973 69 1 0 1.379227 -3.880274 0.053400 70 1 0 0.418019 -3.694707 -1.433339 71 6 0 2.516087 -4.191883 -1.783581 72 1 0 2.328642 -5.280711 -1.789785 73 1 0 0.657740 -1.565024 0.976021 74 6 0 -1.214077 -1.001979 3.768950 75 6 0 -1.679437 -2.438234 3.491647 76 6 0 -5.154017 -3.165037 -0.327187 77 6 0 -3.890020 -3.775996 -0.975700 78 1 0 -6.055827 -3.385939 -0.921338 79 1 0 -5.322923 -3.559672 0.687346 80 1 0 -4.119068 -4.595595 -1.675805 81 1 0 -3.206281 -4.166325 -0.203829 82 1 0 -1.057979 -0.794960 4.840615 83 1 0 -0.280159 -0.775898 3.228380 84 1 0 -2.382373 -2.770744 4.275232 85 1 0 -0.849832 -3.162842 3.451387 86 6 0 2.832655 0.521739 4.044775 87 6 0 2.896625 -1.010622 4.234107 88 1 0 3.500301 -1.260023 5.125541 89 1 0 1.884138 -1.429320 4.369214 90 1 0 3.354073 -1.495576 3.354035 91 6 0 4.259212 1.085355 3.869437 92 1 0 4.867267 0.870340 4.766702 93 1 0 4.756244 0.629919 2.995158 94 1 0 4.233968 2.178853 3.720470 95 6 0 2.156391 1.166003 5.274834 96 1 0 2.099315 2.263105 5.160915 97 1 0 1.131610 0.778978 5.404900 98 1 0 2.734111 0.940800 6.189532 99 8 0 -3.298612 1.306110 -0.482258 100 6 0 -3.932489 1.494902 -1.739832 101 1 0 -3.289371 2.129650 -2.383359 102 6 0 -3.487460 2.516996 0.240362 103 1 0 -2.750772 3.268290 -0.103843 104 1 0 -3.300115 2.309889 1.302807 105 6 0 -5.252877 2.207249 -1.406241 106 1 0 -5.572454 2.880652 -2.217308 107 1 0 -6.054706 1.468340 -1.246476 108 6 0 -4.929728 2.956887 -0.084080 109 1 0 -4.998674 4.051345 -0.189333 110 1 0 -5.623329 2.655000 0.716825 111 1 0 -4.046337 0.507571 -2.206880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0710585 0.0612577 0.0547439 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6631.1600999201 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6630.8983211544 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175253. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 1.99D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999723 -0.003919 0.014029 0.018467 Ang= -2.70 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 104819763. Iteration 1 A*A^-1 deviation from unit magnitude is 1.59D-14 for 5909. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 5895 38. Iteration 1 A^-1*A deviation from unit magnitude is 1.59D-14 for 5909. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3262 1606. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -1945.79202846 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175253. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000089513 0.000422592 -0.000304405 2 1 0.000161724 -0.000530044 0.000127161 3 8 -0.000109585 -0.000159546 0.000210870 4 3 -0.000089100 0.000010909 0.000169124 5 8 0.000295376 -0.000008479 0.000222430 6 6 -0.000033592 0.000722037 -0.000259880 7 8 -0.000118388 0.000232557 -0.000108079 8 8 0.000046829 0.000128382 0.000058605 9 6 0.000030401 -0.000162596 0.000063461 10 1 -0.000018177 -0.000055835 -0.000091327 11 1 -0.000019046 -0.000028231 0.000100343 12 6 -0.000056673 0.000029146 0.000015962 13 1 0.000008836 -0.000026023 0.000015801 14 1 0.000004850 -0.000018580 0.000155581 15 6 0.000233706 0.000231130 -0.000085378 16 1 -0.000130536 -0.000053479 -0.000015414 17 1 -0.000018884 -0.000035516 0.000008281 18 6 -0.000125010 0.000001462 -0.000003928 19 1 -0.000023113 -0.000033483 0.000031314 20 1 -0.000035021 0.000026539 0.000019881 21 6 0.000199364 -0.000041309 0.000215068 22 6 0.000375191 -0.000328984 0.000244678 23 6 -0.000005836 -0.000018567 0.000046498 24 1 0.000000232 0.000001010 0.000028792 25 1 -0.000018544 0.000058325 -0.000076540 26 6 -0.000040031 -0.000175517 -0.000177996 27 6 -0.000001266 -0.000014325 -0.000012586 28 1 0.000002328 -0.000003234 0.000004745 29 6 -0.000010789 0.000005175 0.000007158 30 1 0.000004893 -0.000004757 0.000000893 31 1 0.000002178 0.000004516 0.000003282 32 6 -0.000039206 -0.000001710 0.000012953 33 1 0.000017210 0.000060802 0.000005276 34 1 -0.000044535 -0.000036952 0.000008808 35 6 -0.000000640 -0.000021581 -0.000011095 36 1 0.000003782 0.000000144 0.000002979 37 6 -0.000005734 0.000001936 0.000020757 38 1 0.000006128 0.000000259 0.000002863 39 1 -0.000002725 0.000010889 -0.000007746 40 6 0.000024713 0.000016519 0.000061701 41 1 0.000055522 -0.000041037 0.000018387 42 1 -0.000100570 -0.000008722 -0.000022854 43 6 -0.000008334 0.000018544 0.000028404 44 1 0.000027951 -0.000000582 0.000010772 45 1 0.000005490 -0.000000006 0.000009138 46 6 0.000025895 0.000002321 -0.000030472 47 1 0.000003643 0.000002553 0.000006694 48 6 -0.000015672 -0.000002790 0.000057578 49 1 0.000007233 -0.000011866 -0.000051349 50 1 -0.000088346 -0.000009743 -0.000014271 51 6 -0.000002218 0.000025771 -0.000044382 52 1 0.000000387 -0.000004379 -0.000021898 53 6 0.000034922 -0.000055098 0.000021230 54 6 0.000039827 0.000050874 -0.000031754 55 1 -0.000013837 -0.000042066 -0.000014022 56 1 -0.000082090 -0.000114313 -0.000013354 57 6 -0.000004946 0.000001011 0.000002372 58 1 0.000001848 0.000004047 -0.000004254 59 1 0.000006510 0.000006774 -0.000001972 60 6 0.000002798 0.000009021 -0.000009461 61 1 0.000006275 0.000004705 -0.000001847 62 6 -0.000014051 -0.000009121 0.000012208 63 1 0.000000676 0.000000533 -0.000002947 64 1 0.000001934 0.000000161 -0.000006672 65 6 -0.000007441 -0.000003652 0.000000160 66 1 0.000001825 -0.000001170 -0.000005086 67 1 -0.000003011 0.000008441 -0.000002326 68 6 0.000009640 -0.000009581 -0.000034249 69 1 -0.000008949 0.000004864 -0.000006356 70 1 0.000048448 0.000041363 -0.000019831 71 6 0.000000492 0.000014687 -0.000004142 72 1 -0.000003389 0.000001576 -0.000003439 73 1 -0.000063631 -0.000156279 0.000059960 74 6 -0.000213017 -0.000190336 -0.000136643 75 6 0.000118385 -0.000007488 0.000056965 76 6 0.000037749 0.000047257 -0.000026263 77 6 0.000051886 -0.000048869 -0.000050273 78 1 0.000018274 -0.000040473 0.000023966 79 1 -0.000037240 0.000050389 -0.000002249 80 1 0.000024091 0.000024255 -0.000033510 81 1 0.000004210 -0.000028694 0.000003706 82 1 0.000080103 -0.000104271 -0.000015608 83 1 -0.000315071 0.000106609 0.000057610 84 1 0.000008639 -0.000004865 -0.000013618 85 1 0.000059951 -0.000052826 -0.000021290 86 6 -0.000298405 0.000482539 -0.000129729 87 6 -0.000026908 0.000334098 -0.000118619 88 1 -0.000004284 0.000018213 0.000021560 89 1 0.000267052 0.000002680 0.000047974 90 1 0.000120164 -0.000003743 -0.000036427 91 6 -0.000205223 -0.000100872 -0.000165174 92 1 -0.000024457 0.000021439 -0.000038514 93 1 -0.000108844 0.000006956 -0.000016582 94 1 0.000005864 -0.000045048 0.000008240 95 6 0.000736517 -0.000904806 0.000286025 96 1 -0.000025895 0.000336009 -0.000109249 97 1 -0.000345504 0.000238198 -0.000072565 98 1 0.000029247 0.000027217 0.000027042 99 8 0.000049485 -0.000295482 -0.000002527 100 6 -0.000216629 0.000210679 -0.000016902 101 1 -0.000038693 0.000039573 0.000050788 102 6 -0.000080474 0.000100487 -0.000329543 103 1 -0.000004403 0.000007165 -0.000003406 104 1 0.000049846 0.000061876 -0.000016599 105 6 0.000017028 -0.000120106 -0.000237853 106 1 0.000068027 -0.000218074 -0.000063405 107 1 -0.000023430 0.000078824 0.000046247 108 6 -0.000017538 -0.000088548 0.000382784 109 1 -0.000068657 -0.000041997 0.000173524 110 1 0.000049800 0.000121720 -0.000046651 111 1 0.000011719 0.000047895 -0.000074088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904806 RMS 0.000131356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012949 RMS 0.000102716 Search for a saddle point. Step number 22 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02024 -0.00058 0.00026 0.00028 0.00045 Eigenvalues --- 0.00070 0.00094 0.00163 0.00234 0.00271 Eigenvalues --- 0.00324 0.00368 0.00389 0.00402 0.00414 Eigenvalues --- 0.00427 0.00500 0.00541 0.00580 0.00626 Eigenvalues --- 0.00635 0.00767 0.00842 0.00878 0.00895 Eigenvalues --- 0.00908 0.00924 0.00941 0.00983 0.01015 Eigenvalues --- 0.01038 0.01069 0.01080 0.01081 0.01085 Eigenvalues --- 0.01124 0.01286 0.01414 0.01503 0.01651 Eigenvalues --- 0.01958 0.02032 0.02075 0.02102 0.02129 Eigenvalues --- 0.02152 0.02159 0.02177 0.02273 0.02425 Eigenvalues --- 0.02551 0.02802 0.02896 0.03157 0.03158 Eigenvalues --- 0.03235 0.03312 0.03349 0.03424 0.03439 Eigenvalues --- 0.03533 0.03608 0.03667 0.03759 0.03814 Eigenvalues --- 0.03836 0.03845 0.03847 0.03863 0.03877 Eigenvalues --- 0.03892 0.03926 0.03959 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04151 Eigenvalues --- 0.04177 0.04202 0.04221 0.04359 0.04403 Eigenvalues --- 0.04443 0.04476 0.04502 0.04509 0.04515 Eigenvalues --- 0.04519 0.04549 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04638 0.04653 0.04717 0.04923 Eigenvalues --- 0.05049 0.05076 0.05099 0.05137 0.05162 Eigenvalues --- 0.05177 0.05225 0.05266 0.05322 0.05405 Eigenvalues --- 0.05439 0.05601 0.05624 0.05795 0.05824 Eigenvalues --- 0.05896 0.05983 0.05995 0.05998 0.06008 Eigenvalues --- 0.06059 0.06066 0.06086 0.06106 0.06208 Eigenvalues --- 0.06254 0.06268 0.06295 0.06396 0.06679 Eigenvalues --- 0.06738 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06989 0.07013 0.07018 0.07065 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07174 0.07203 Eigenvalues --- 0.07652 0.07691 0.07723 0.07740 0.07752 Eigenvalues --- 0.07782 0.07832 0.07877 0.07906 0.07971 Eigenvalues --- 0.07983 0.08053 0.08094 0.08132 0.08144 Eigenvalues --- 0.08162 0.08233 0.08250 0.08289 0.08315 Eigenvalues --- 0.08381 0.08487 0.08648 0.08718 0.08918 Eigenvalues --- 0.09015 0.09023 0.09114 0.09289 0.09381 Eigenvalues --- 0.09397 0.09825 0.09861 0.10005 0.10089 Eigenvalues --- 0.10173 0.10275 0.10388 0.11210 0.11475 Eigenvalues --- 0.12117 0.12126 0.12164 0.12685 0.14008 Eigenvalues --- 0.14293 0.14862 0.14871 0.15500 0.15964 Eigenvalues --- 0.17053 0.17226 0.17365 0.17450 0.17595 Eigenvalues --- 0.17710 0.18278 0.18922 0.19573 0.20671 Eigenvalues --- 0.20795 0.20934 0.20997 0.21149 0.21152 Eigenvalues --- 0.22090 0.22291 0.22313 0.22351 0.22495 Eigenvalues --- 0.22669 0.22761 0.22936 0.23189 0.23280 Eigenvalues --- 0.24207 0.24350 0.24456 0.24476 0.24525 Eigenvalues --- 0.24572 0.24587 0.24651 0.24869 0.24918 Eigenvalues --- 0.26070 0.26799 0.26847 0.26902 0.26951 Eigenvalues --- 0.27123 0.27155 0.27567 0.27580 0.27778 Eigenvalues --- 0.27914 0.27981 0.28165 0.28220 0.28854 Eigenvalues --- 0.29250 0.29398 0.29817 0.30084 0.30301 Eigenvalues --- 0.30480 0.30741 0.30842 0.31206 0.31338 Eigenvalues --- 0.32020 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32518 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33028 Eigenvalues --- 0.33036 0.33056 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33266 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33441 Eigenvalues --- 0.33488 0.33499 0.33509 0.33550 0.33719 Eigenvalues --- 0.33762 0.33783 0.33812 0.33819 0.33860 Eigenvalues --- 0.33878 0.33915 0.33934 0.34011 0.34096 Eigenvalues --- 0.34309 0.34495 0.34719 0.34833 0.35099 Eigenvalues --- 0.35192 0.35341 0.35404 0.35679 0.51554 Eigenvalues --- 0.62400 1.06216 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D66 1 -0.56165 0.55607 -0.12228 -0.12134 0.12070 D73 D75 D65 D63 D23 1 0.11794 -0.11546 -0.11486 0.11421 -0.11353 RFO step: Lambda0=5.249032586D-06 Lambda=-5.99449846D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08491281 RMS(Int)= 0.00315722 Iteration 2 RMS(Cart)= 0.00564644 RMS(Int)= 0.00014311 Iteration 3 RMS(Cart)= 0.00001889 RMS(Int)= 0.00014264 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53838 -0.00022 0.00000 0.00249 0.00249 2.54087 R2 2.42959 0.00037 0.00000 -0.00010 -0.00017 2.42942 R3 2.79454 0.00032 0.00000 0.00013 0.00013 2.79467 R4 2.93574 0.00005 0.00000 0.00107 0.00107 2.93680 R5 2.67529 0.00034 0.00000 -0.00203 -0.00198 2.67331 R6 3.67901 0.00033 0.00000 0.01454 0.01449 3.69349 R7 3.68810 0.00030 0.00000 0.02005 0.02007 3.70817 R8 4.04794 0.00001 0.00000 0.00073 0.00069 4.04863 R9 3.88159 0.00013 0.00000 0.01601 0.01601 3.89760 R10 3.84820 0.00016 0.00000 0.00136 0.00136 3.84956 R11 2.39408 0.00002 0.00000 0.00058 0.00063 2.39472 R12 4.35756 0.00006 0.00000 -0.05754 -0.05749 4.30007 R13 2.89612 -0.00020 0.00000 -0.00160 -0.00160 2.89452 R14 2.12413 -0.00010 0.00000 -0.00091 -0.00091 2.12322 R15 2.69399 -0.00010 0.00000 0.00188 0.00189 2.69588 R16 2.68846 -0.00001 0.00000 0.00137 0.00138 2.68984 R17 2.70812 -0.00003 0.00000 0.00150 0.00157 2.70969 R18 2.72190 -0.00008 0.00000 0.00204 0.00209 2.72399 R19 2.09286 -0.00001 0.00000 -0.00064 -0.00064 2.09222 R20 2.07740 -0.00008 0.00000 -0.00015 -0.00015 2.07725 R21 2.92899 0.00006 0.00000 0.00126 0.00122 2.93021 R22 2.09887 0.00001 0.00000 0.00007 0.00007 2.09894 R23 2.07506 0.00006 0.00000 -0.00019 -0.00017 2.07489 R24 2.89040 -0.00003 0.00000 -0.00245 -0.00242 2.88798 R25 2.07513 0.00002 0.00000 0.00014 0.00014 2.07527 R26 2.09568 0.00001 0.00000 -0.00011 -0.00011 2.09557 R27 2.88217 -0.00040 0.00000 -0.00168 -0.00168 2.88048 R28 2.08171 0.00001 0.00000 0.00034 0.00034 2.08205 R29 2.08581 0.00004 0.00000 0.00020 0.00020 2.08600 R30 2.90405 0.00016 0.00000 -0.00110 -0.00113 2.90292 R31 2.29694 0.00035 0.00000 0.00011 0.00011 2.29705 R32 2.78217 0.00037 0.00000 0.00042 0.00042 2.78259 R33 2.08933 -0.00002 0.00000 0.00000 0.00000 2.08934 R34 2.08388 0.00004 0.00000 -0.00004 -0.00004 2.08384 R35 2.92620 -0.00002 0.00000 -0.00062 -0.00062 2.92558 R36 2.90641 0.00004 0.00000 0.00030 0.00030 2.90671 R37 2.90912 -0.00005 0.00000 0.00026 0.00026 2.90938 R38 2.91343 0.00005 0.00000 0.00093 0.00093 2.91436 R39 2.08835 0.00000 0.00000 -0.00001 -0.00001 2.08834 R40 2.90847 -0.00000 0.00000 0.00008 0.00008 2.90855 R41 2.90898 0.00000 0.00000 0.00008 0.00008 2.90905 R42 2.08985 0.00000 0.00000 0.00001 0.00001 2.08986 R43 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 R44 2.90842 -0.00001 0.00000 0.00006 0.00006 2.90848 R45 2.08397 0.00006 0.00000 0.00053 0.00053 2.08450 R46 2.08753 -0.00003 0.00000 -0.00032 -0.00032 2.08720 R47 2.90947 -0.00000 0.00000 -0.00007 -0.00007 2.90939 R48 2.08781 0.00000 0.00000 0.00003 0.00003 2.08784 R49 2.90965 0.00001 0.00000 -0.00013 -0.00013 2.90952 R50 2.09022 0.00000 0.00000 0.00002 0.00002 2.09025 R51 2.09038 0.00000 0.00000 0.00002 0.00002 2.09039 R52 2.90925 -0.00001 0.00000 -0.00018 -0.00018 2.90907 R53 2.07991 -0.00006 0.00000 0.00002 0.00002 2.07993 R54 2.08444 -0.00004 0.00000 0.00010 0.00010 2.08454 R55 2.90507 -0.00001 0.00000 -0.00015 -0.00015 2.90493 R56 2.09049 -0.00003 0.00000 -0.00008 -0.00008 2.09041 R57 2.09031 0.00001 0.00000 0.00003 0.00003 2.09034 R58 2.90865 -0.00003 0.00000 -0.00015 -0.00015 2.90850 R59 2.08839 0.00000 0.00000 0.00004 0.00004 2.08843 R60 2.08428 0.00002 0.00000 0.00011 0.00011 2.08439 R61 2.09092 0.00000 0.00000 -0.00032 -0.00032 2.09060 R62 2.90702 -0.00004 0.00000 -0.00088 -0.00088 2.90614 R63 2.91334 -0.00008 0.00000 -0.00029 -0.00029 2.91306 R64 2.08740 0.00001 0.00000 0.00015 0.00015 2.08755 R65 2.91072 -0.00000 0.00000 0.00011 0.00011 2.91082 R66 2.90859 -0.00001 0.00000 0.00000 0.00000 2.90859 R67 2.90850 -0.00004 0.00000 -0.00055 -0.00055 2.90795 R68 2.93405 0.00003 0.00000 -0.00041 -0.00041 2.93364 R69 2.08422 0.00004 0.00000 0.00051 0.00051 2.08473 R70 2.08491 0.00004 0.00000 0.00016 0.00016 2.08507 R71 2.90693 0.00004 0.00000 0.00043 0.00043 2.90736 R72 2.08981 0.00000 0.00000 0.00001 0.00001 2.08983 R73 2.09024 -0.00001 0.00000 -0.00004 -0.00004 2.09020 R74 2.91038 0.00004 0.00000 0.00034 0.00034 2.91072 R75 2.08766 -0.00000 0.00000 -0.00003 -0.00003 2.08763 R76 2.90823 0.00002 0.00000 0.00023 0.00023 2.90846 R77 2.08965 -0.00000 0.00000 -0.00001 -0.00001 2.08964 R78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 R79 2.90869 0.00001 0.00000 0.00018 0.00018 2.90887 R80 2.08977 0.00000 0.00000 0.00005 0.00005 2.08982 R81 2.08980 -0.00000 0.00000 0.00001 0.00001 2.08981 R82 2.90863 -0.00001 0.00000 0.00012 0.00012 2.90875 R83 2.09074 0.00001 0.00000 0.00006 0.00006 2.09080 R84 2.08692 -0.00004 0.00000 -0.00000 -0.00000 2.08692 R85 2.90780 -0.00003 0.00000 -0.00017 -0.00017 2.90763 R86 2.08789 0.00000 0.00000 0.00001 0.00001 2.08790 R87 2.90077 0.00001 0.00000 -0.00053 -0.00061 2.90015 R88 2.08358 0.00005 0.00000 0.00012 0.00012 2.08370 R89 2.08344 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0.00000 0.08120 0.08099 -1.54904 D421 0.46317 -0.00003 0.00000 0.08373 0.08380 0.54697 D422 2.52526 -0.00002 0.00000 0.07575 0.07570 2.60096 D423 -0.36509 0.00007 0.00000 0.09298 0.09294 -0.27215 D424 -2.48180 0.00011 0.00000 0.10411 0.10425 -2.37755 D425 1.71166 0.00004 0.00000 0.10402 0.10386 1.81552 D426 1.69876 -0.00001 0.00000 0.09428 0.09411 1.79287 D427 -0.41795 0.00003 0.00000 0.10540 0.10542 -0.31253 D428 -2.50768 -0.00004 0.00000 0.10531 0.10504 -2.40264 D429 -2.43025 0.00003 0.00000 0.09036 0.09044 -2.33981 D430 1.73623 0.00007 0.00000 0.10148 0.10175 1.83798 D431 -0.35350 -0.00000 0.00000 0.10139 0.10137 -0.25214 D432 -0.06131 -0.00002 0.00000 -0.10143 -0.10140 -0.16272 D433 2.03864 0.00006 0.00000 -0.11229 -0.11246 1.92618 D434 -2.13968 0.00006 0.00000 -0.11566 -0.11550 -2.25518 D435 -2.17523 -0.00004 0.00000 -0.11036 -0.11018 -2.28540 D436 -0.07527 0.00003 0.00000 -0.12122 -0.12123 -0.19650 D437 2.02960 0.00003 0.00000 -0.12459 -0.12428 1.90532 D438 1.99656 -0.00005 0.00000 -0.11424 -0.11437 1.88219 D439 -2.18667 0.00002 0.00000 -0.12510 -0.12542 -2.31209 D440 -0.08180 0.00002 0.00000 -0.12846 -0.12847 -0.21027 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.700877 0.001800 NO RMS Displacement 0.085464 0.001200 NO Predicted change in Energy=-3.538164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.474178 1.140087 0.648640 2 1 0 0.887584 0.022453 0.025857 3 8 0 -0.777073 0.981301 0.897454 4 3 0 -2.113574 -0.259007 0.193519 5 8 0 -0.658548 -1.350607 -0.542585 6 6 0 0.533988 -1.340133 -0.114076 7 8 0 -3.516269 -1.567061 -0.761205 8 8 0 -2.734123 -0.959275 2.031599 9 6 0 -4.828896 -1.792961 -0.250167 10 1 0 -5.568132 -1.240877 -0.862150 11 1 0 -4.848070 -1.391985 0.773142 12 6 0 -3.189701 -2.635180 -1.643558 13 1 0 -3.661021 -2.466405 -2.635048 14 1 0 -2.096616 -2.638602 -1.747127 15 6 0 -2.336620 -0.214539 3.190670 16 1 0 -2.061756 0.793917 2.853813 17 1 0 -3.182889 -0.163387 3.905463 18 6 0 -2.334112 -2.337462 2.167399 19 1 0 -1.685390 -2.579170 1.310284 20 1 0 -3.230132 -2.980741 2.124266 21 6 0 1.396336 1.047151 1.801055 22 6 0 2.115208 0.872607 2.765578 23 6 0 0.510352 3.614376 0.244211 24 1 0 1.118143 3.757523 1.156634 25 1 0 -0.549006 3.618190 0.550377 26 6 0 0.841520 2.239746 -0.386254 27 6 0 0.786749 4.747762 -0.758284 28 1 0 0.542206 5.718095 -0.289352 29 6 0 2.273352 4.725674 -1.156362 30 1 0 2.905749 4.889384 -0.264005 31 1 0 2.490377 5.546060 -1.865752 32 6 0 2.327253 2.239238 -0.789870 33 1 0 2.592551 1.267865 -1.240219 34 1 0 2.960404 2.363125 0.106620 35 6 0 2.610928 3.367937 -1.797783 36 1 0 3.679309 3.345542 -2.078374 37 6 0 1.742547 3.163795 -3.052682 38 1 0 1.954941 3.956598 -3.794191 39 1 0 1.989619 2.196537 -3.529145 40 6 0 -0.026521 2.063096 -1.648681 41 1 0 -1.087313 2.057813 -1.355210 42 1 0 0.182885 1.080997 -2.105228 43 6 0 -0.082707 4.545054 -2.012365 44 1 0 -1.153895 4.574037 -1.737794 45 1 0 0.092736 5.365671 -2.733058 46 6 0 0.255099 3.188828 -2.656880 47 1 0 -0.370866 3.039914 -3.555406 48 6 0 3.044565 -1.620405 -0.297500 49 1 0 3.204824 -0.529838 -0.257343 50 1 0 3.048148 -1.979867 0.748764 51 6 0 4.177559 -2.291699 -1.091670 52 1 0 5.147552 -2.049609 -0.621737 53 6 0 1.679353 -1.928095 -0.943889 54 6 0 1.675301 -1.435437 -2.401710 55 1 0 1.804071 -0.340004 -2.423508 56 1 0 0.695628 -1.654593 -2.859574 57 6 0 4.160371 -1.770777 -2.541150 58 1 0 4.986554 -2.226599 -3.117897 59 1 0 4.320946 -0.676451 -2.550553 60 6 0 2.807873 -2.108406 -3.196316 61 1 0 2.796766 -1.735243 -4.236047 62 6 0 2.601739 -3.633625 -3.192279 63 1 0 1.639500 -3.885835 -3.675247 64 1 0 3.400153 -4.127521 -3.776746 65 6 0 3.968900 -3.816651 -1.091537 66 1 0 3.995887 -4.201212 -0.055018 67 1 0 4.787218 -4.313283 -1.645331 68 6 0 1.483280 -3.468059 -0.951302 69 1 0 1.466633 -3.843207 0.089426 70 1 0 0.502439 -3.704593 -1.400292 71 6 0 2.614002 -4.149130 -1.741909 72 1 0 2.456079 -5.242628 -1.734143 73 1 0 0.691045 -1.536675 0.980952 74 6 0 -1.160606 -0.993617 3.768141 75 6 0 -1.595743 -2.442581 3.510358 76 6 0 -5.070923 -3.322666 -0.326224 77 6 0 -3.772681 -3.870989 -0.959105 78 1 0 -5.945120 -3.545794 -0.959751 79 1 0 -5.262313 -3.761115 0.666248 80 1 0 -3.952332 -4.704216 -1.657634 81 1 0 -3.076100 -4.221169 -0.179174 82 1 0 -0.977446 -0.775505 4.833366 83 1 0 -0.252506 -0.744566 3.194892 84 1 0 -2.282039 -2.781492 4.306069 85 1 0 -0.751651 -3.149989 3.466075 86 6 0 2.965935 0.625432 3.941748 87 6 0 3.295275 -0.882575 4.016729 88 1 0 3.956197 -1.084315 4.879032 89 1 0 2.376034 -1.480912 4.133989 90 1 0 3.807853 -1.217148 3.097803 91 6 0 4.275207 1.432757 3.806536 92 1 0 4.922076 1.259695 4.685603 93 1 0 4.829872 1.130788 2.901115 94 1 0 4.064647 2.514174 3.736965 95 6 0 2.209948 1.060326 5.216343 96 1 0 1.971642 2.138028 5.182723 97 1 0 1.263574 0.501576 5.318995 98 1 0 2.828121 0.867560 6.111822 99 8 0 -3.344866 1.242694 -0.421770 100 6 0 -4.039001 1.406722 -1.650738 101 1 0 -3.465949 2.090802 -2.310579 102 6 0 -3.555462 2.441587 0.316899 103 1 0 -2.834139 3.209716 -0.020881 104 1 0 -3.356964 2.223728 1.375182 105 6 0 -5.380106 2.027648 -1.243578 106 1 0 -5.827664 2.626690 -2.052534 107 1 0 -6.093901 1.231065 -0.976679 108 6 0 -5.009718 2.867434 0.008338 109 1 0 -5.068772 3.950735 -0.183741 110 1 0 -5.683538 2.642786 0.850183 111 1 0 -4.110805 0.420469 -2.128342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0716069 0.0612733 0.0543822 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6631.8628087071 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6631.6009261395 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70997 LenP2D= 175264. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999850 0.003307 -0.008436 -0.014774 Ang= 1.99 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 106136112. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 5939. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 5926 13. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 5939. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 5946 4021. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79187520 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70997 LenP2D= 175264. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000037699 0.000244056 0.000385225 2 1 -0.000357680 -0.000040441 0.000009743 3 8 0.000285080 -0.000195482 -0.000105305 4 3 0.000191365 -0.000206470 -0.000162899 5 8 0.000118776 -0.000258379 -0.000065700 6 6 -0.000035105 0.000379979 -0.000086911 7 8 -0.000101291 -0.000429538 0.000349717 8 8 0.000308579 0.000327172 0.000203841 9 6 -0.000039977 0.000167982 -0.000112963 10 1 0.000039300 0.000055284 0.000049616 11 1 -0.000152740 -0.000072272 -0.000019858 12 6 0.000195954 0.000237226 -0.000214646 13 1 -0.000037545 0.000052418 -0.000032200 14 1 -0.000086395 -0.000113476 0.000283985 15 6 -0.000256800 -0.000096144 0.000053322 16 1 0.000106286 0.000085426 -0.000011700 17 1 -0.000041907 0.000077325 -0.000005247 18 6 0.000115428 -0.000125407 -0.000155339 19 1 -0.000076835 0.000104680 -0.000062433 20 1 -0.000018540 -0.000060663 -0.000128424 21 6 -0.000195011 -0.000136884 -0.000035963 22 6 -0.000685792 0.000442762 -0.000403447 23 6 -0.000050661 0.000029580 -0.000008019 24 1 0.000044577 -0.000008523 0.000016377 25 1 -0.000047417 -0.000025279 0.000029985 26 6 0.000115923 0.000155932 0.000142840 27 6 -0.000007192 0.000012293 -0.000016916 28 1 -0.000007413 -0.000001223 0.000001483 29 6 0.000010393 -0.000003850 -0.000009638 30 1 0.000003592 -0.000001776 0.000004270 31 1 -0.000004245 -0.000004890 -0.000000292 32 6 0.000031600 0.000019295 0.000017623 33 1 0.000012495 -0.000044266 -0.000044423 34 1 0.000029197 -0.000002979 0.000018943 35 6 0.000007402 0.000017212 -0.000002405 36 1 -0.000001008 -0.000000702 0.000003555 37 6 0.000011599 -0.000012766 -0.000015616 38 1 -0.000002004 0.000004139 0.000006864 39 1 0.000006832 -0.000015668 0.000004086 40 6 -0.000016756 -0.000055628 -0.000071884 41 1 0.000049346 -0.000054262 0.000005056 42 1 0.000061747 0.000105778 -0.000063459 43 6 -0.000002182 0.000010530 -0.000014877 44 1 -0.000004031 -0.000005914 -0.000008381 45 1 -0.000001108 -0.000002343 -0.000004602 46 6 -0.000001718 0.000010309 0.000049151 47 1 -0.000000799 -0.000006721 0.000002441 48 6 0.000082970 0.000055318 -0.000055849 49 1 0.000023294 0.000015326 0.000024391 50 1 0.000050867 0.000038127 0.000178816 51 6 0.000009724 -0.000010765 0.000052836 52 1 -0.000003899 0.000008911 0.000051811 53 6 0.000010707 -0.000043050 -0.000016599 54 6 0.000005518 -0.000026640 0.000027111 55 1 -0.000000168 0.000025192 0.000012264 56 1 -0.000045414 -0.000012668 -0.000015248 57 6 0.000013487 0.000000611 -0.000007081 58 1 -0.000008435 0.000001761 0.000011401 59 1 -0.000000004 0.000000471 0.000006971 60 6 -0.000002043 -0.000007555 0.000005435 61 1 -0.000001318 0.000004929 0.000007412 62 6 0.000014135 0.000004150 -0.000018062 63 1 -0.000007777 -0.000003561 -0.000002938 64 1 -0.000005549 -0.000001974 0.000006036 65 6 0.000004762 0.000005789 -0.000007352 66 1 -0.000003415 0.000000409 0.000005650 67 1 -0.000002917 -0.000000351 0.000005413 68 6 0.000000411 -0.000012562 -0.000013025 69 1 0.000002263 -0.000003924 0.000004666 70 1 0.000048940 0.000037921 0.000024009 71 6 0.000016051 -0.000003474 -0.000000756 72 1 -0.000005914 -0.000001964 0.000010385 73 1 -0.000161089 -0.000163824 -0.000100379 74 6 -0.000139907 -0.000174580 0.000052124 75 6 0.000025860 0.000000618 0.000042207 76 6 0.000014821 -0.000102226 -0.000051107 77 6 -0.000068320 0.000063831 0.000038507 78 1 -0.000006407 -0.000004444 0.000027035 79 1 0.000037592 -0.000098547 -0.000038445 80 1 -0.000017758 -0.000024013 0.000034826 81 1 -0.000029395 0.000003251 -0.000003776 82 1 -0.000099612 -0.000047297 0.000043768 83 1 0.000376457 0.000287949 -0.000306195 84 1 0.000027225 0.000112477 0.000030488 85 1 0.000083433 -0.000047203 0.000068397 86 6 0.000454930 -0.000605784 0.000266437 87 6 0.000158565 -0.000321313 0.000260090 88 1 -0.000092280 0.000078176 -0.000077245 89 1 -0.000606504 0.000180074 0.000083628 90 1 0.000015690 -0.000008977 -0.000215169 91 6 -0.000022787 -0.000168862 -0.000242481 92 1 0.000019757 -0.000012980 0.000028566 93 1 0.000010685 -0.000001065 0.000022802 94 1 0.000032300 0.000005421 -0.000018948 95 6 0.000088234 0.000058130 -0.000068621 96 1 0.000108273 0.000245445 -0.000019124 97 1 0.000076831 0.000005908 -0.000002574 98 1 0.000091403 -0.000046281 0.000023433 99 8 0.000188839 -0.000185136 0.000364385 100 6 -0.000140678 0.000338267 0.000055054 101 1 -0.000037994 0.000108902 0.000083592 102 6 -0.000011286 -0.000072552 -0.000409529 103 1 0.000084103 0.000036757 -0.000049296 104 1 -0.000124381 0.000069578 -0.000054063 105 6 -0.000061273 -0.000250743 -0.000199336 106 1 0.000125680 -0.000271014 -0.000052109 107 1 -0.000048648 -0.000012283 0.000064154 108 6 0.000060669 0.000114423 0.000359920 109 1 -0.000095361 -0.000030146 0.000157268 110 1 0.000095306 0.000178946 -0.000103499 111 1 -0.000084868 0.000133261 -0.000167059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685792 RMS 0.000134877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760033 RMS 0.000116095 Search for a saddle point. Step number 23 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02023 0.00012 0.00020 0.00030 0.00043 Eigenvalues --- 0.00077 0.00093 0.00166 0.00235 0.00271 Eigenvalues --- 0.00327 0.00368 0.00389 0.00410 0.00422 Eigenvalues --- 0.00429 0.00499 0.00540 0.00584 0.00629 Eigenvalues --- 0.00636 0.00767 0.00843 0.00878 0.00895 Eigenvalues --- 0.00908 0.00924 0.00941 0.00983 0.01014 Eigenvalues --- 0.01038 0.01069 0.01080 0.01081 0.01085 Eigenvalues --- 0.01125 0.01287 0.01414 0.01503 0.01652 Eigenvalues --- 0.01959 0.02032 0.02076 0.02102 0.02129 Eigenvalues --- 0.02154 0.02159 0.02177 0.02276 0.02426 Eigenvalues --- 0.02551 0.02802 0.02899 0.03157 0.03158 Eigenvalues --- 0.03236 0.03313 0.03349 0.03425 0.03439 Eigenvalues --- 0.03559 0.03616 0.03668 0.03764 0.03815 Eigenvalues --- 0.03836 0.03845 0.03847 0.03863 0.03878 Eigenvalues --- 0.03893 0.03925 0.03961 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04151 Eigenvalues --- 0.04177 0.04202 0.04220 0.04360 0.04403 Eigenvalues --- 0.04444 0.04477 0.04503 0.04510 0.04516 Eigenvalues --- 0.04519 0.04549 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04638 0.04653 0.04718 0.04924 Eigenvalues --- 0.05052 0.05077 0.05108 0.05137 0.05163 Eigenvalues --- 0.05177 0.05227 0.05269 0.05325 0.05405 Eigenvalues --- 0.05441 0.05611 0.05626 0.05800 0.05827 Eigenvalues --- 0.05896 0.05985 0.05997 0.06005 0.06008 Eigenvalues --- 0.06060 0.06066 0.06088 0.06116 0.06208 Eigenvalues --- 0.06255 0.06268 0.06295 0.06395 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06989 0.07013 0.07018 0.07076 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07708 0.07723 0.07741 0.07752 Eigenvalues --- 0.07789 0.07873 0.07903 0.07912 0.07972 Eigenvalues --- 0.07985 0.08064 0.08095 0.08135 0.08146 Eigenvalues --- 0.08162 0.08234 0.08253 0.08289 0.08319 Eigenvalues --- 0.08389 0.08493 0.08671 0.08763 0.08923 Eigenvalues --- 0.09017 0.09024 0.09163 0.09295 0.09381 Eigenvalues --- 0.09397 0.09850 0.09864 0.10015 0.10089 Eigenvalues --- 0.10178 0.10280 0.10408 0.11228 0.11494 Eigenvalues --- 0.12125 0.12128 0.12261 0.12685 0.14065 Eigenvalues --- 0.14294 0.14863 0.14871 0.15501 0.15992 Eigenvalues --- 0.17055 0.17232 0.17366 0.17452 0.17595 Eigenvalues --- 0.17749 0.18284 0.18923 0.19579 0.20670 Eigenvalues --- 0.20795 0.20933 0.20994 0.21149 0.21152 Eigenvalues --- 0.22090 0.22291 0.22313 0.22351 0.22492 Eigenvalues --- 0.22669 0.22761 0.22882 0.23198 0.23277 Eigenvalues --- 0.24207 0.24352 0.24431 0.24476 0.24523 Eigenvalues --- 0.24564 0.24585 0.24651 0.24865 0.24922 Eigenvalues --- 0.26063 0.26799 0.26847 0.26902 0.26952 Eigenvalues --- 0.27123 0.27155 0.27574 0.27584 0.27780 Eigenvalues --- 0.27914 0.27983 0.28160 0.28215 0.28858 Eigenvalues --- 0.29245 0.29311 0.29820 0.30067 0.30301 Eigenvalues --- 0.30473 0.30742 0.30840 0.31198 0.31318 Eigenvalues --- 0.32020 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32518 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33027 Eigenvalues --- 0.33035 0.33052 0.33076 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33217 0.33267 Eigenvalues --- 0.33377 0.33384 0.33411 0.33427 0.33443 Eigenvalues --- 0.33487 0.33500 0.33509 0.33550 0.33719 Eigenvalues --- 0.33762 0.33783 0.33810 0.33818 0.33862 Eigenvalues --- 0.33867 0.33910 0.33935 0.34011 0.34095 Eigenvalues --- 0.34310 0.34495 0.34721 0.34831 0.35101 Eigenvalues --- 0.35190 0.35339 0.35406 0.35661 0.51570 Eigenvalues --- 0.62411 1.06217 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D66 1 -0.56192 0.55561 -0.12173 -0.12170 0.12054 D73 D75 D65 D63 D23 1 0.11778 -0.11559 -0.11501 0.11384 -0.11331 RFO step: Lambda0=8.140239116D-07 Lambda=-3.99670352D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03972380 RMS(Int)= 0.00049296 Iteration 2 RMS(Cart)= 0.00085225 RMS(Int)= 0.00006862 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00006862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54087 0.00010 0.00000 0.00581 0.00585 2.54672 R2 2.42942 -0.00047 0.00000 -0.00149 -0.00147 2.42795 R3 2.79467 -0.00007 0.00000 -0.00071 -0.00071 2.79396 R4 2.93680 -0.00002 0.00000 -0.00024 -0.00024 2.93657 R5 2.67331 0.00007 0.00000 -0.00405 -0.00403 2.66928 R6 3.69349 -0.00017 0.00000 -0.00351 -0.00352 3.68997 R7 3.70817 -0.00017 0.00000 -0.01272 -0.01276 3.69541 R8 4.04863 -0.00001 0.00000 0.00421 0.00427 4.05290 R9 3.89760 0.00022 0.00000 -0.01286 -0.01286 3.88474 R10 3.84956 -0.00008 0.00000 0.01209 0.01209 3.86165 R11 2.39472 -0.00014 0.00000 0.00092 0.00091 2.39563 R12 4.30007 0.00016 0.00000 0.03999 0.03993 4.34000 R13 2.89452 0.00035 0.00000 0.00157 0.00157 2.89609 R14 2.12322 0.00003 0.00000 0.00054 0.00054 2.12375 R15 2.69588 0.00013 0.00000 0.00100 0.00108 2.69696 R16 2.68984 0.00007 0.00000 0.00023 0.00031 2.69015 R17 2.70969 0.00009 0.00000 -0.00321 -0.00306 2.70663 R18 2.72399 0.00010 0.00000 -0.00350 -0.00342 2.72057 R19 2.09222 -0.00003 0.00000 0.00005 0.00005 2.09227 R20 2.07725 0.00004 0.00000 0.00016 0.00016 2.07741 R21 2.93021 -0.00018 0.00000 -0.00078 -0.00081 2.92940 R22 2.09894 -0.00002 0.00000 0.00001 0.00001 2.09895 R23 2.07489 0.00004 0.00000 0.00020 0.00016 2.07505 R24 2.88798 0.00006 0.00000 -0.00021 -0.00019 2.88779 R25 2.07527 -0.00006 0.00000 -0.00002 -0.00002 2.07525 R26 2.09557 0.00004 0.00000 0.00039 0.00039 2.09596 R27 2.88048 0.00021 0.00000 0.00098 0.00103 2.88151 R28 2.08205 -0.00008 0.00000 -0.00105 -0.00105 2.08100 R29 2.08600 -0.00003 0.00000 0.00066 0.00066 2.08667 R30 2.90292 -0.00004 0.00000 0.00371 0.00360 2.90652 R31 2.29705 0.00004 0.00000 0.00010 0.00010 2.29715 R32 2.78259 0.00007 0.00000 0.00030 0.00030 2.78289 R33 2.08934 0.00001 0.00000 -0.00003 -0.00003 2.08931 R34 2.08384 0.00004 0.00000 0.00009 0.00009 2.08393 R35 2.92558 -0.00000 0.00000 0.00054 0.00054 2.92612 R36 2.90671 -0.00004 0.00000 -0.00012 -0.00012 2.90659 R37 2.90938 0.00008 0.00000 -0.00012 -0.00012 2.90926 R38 2.91436 -0.00013 0.00000 -0.00057 -0.00057 2.91379 R39 2.08834 0.00000 0.00000 0.00002 0.00002 2.08835 R40 2.90855 0.00001 0.00000 -0.00003 -0.00003 2.90852 R41 2.90905 -0.00000 0.00000 -0.00002 -0.00002 2.90903 R42 2.08986 -0.00000 0.00000 -0.00001 -0.00001 2.08985 R43 2.09015 0.00000 0.00000 0.00001 0.00001 2.09016 R44 2.90848 0.00001 0.00000 0.00001 0.00001 2.90849 R45 2.08450 -0.00005 0.00000 -0.00050 -0.00050 2.08400 R46 2.08720 0.00000 0.00000 0.00013 0.00013 2.08734 R47 2.90939 0.00002 0.00000 0.00004 0.00004 2.90943 R48 2.08784 -0.00000 0.00000 -0.00001 -0.00001 2.08783 R49 2.90952 -0.00001 0.00000 0.00004 0.00004 2.90956 R50 2.09025 0.00000 0.00000 -0.00000 -0.00000 2.09025 R51 2.09039 -0.00001 0.00000 -0.00003 -0.00003 2.09036 R52 2.90907 0.00001 0.00000 0.00007 0.00007 2.90914 R53 2.07993 -0.00005 0.00000 0.00009 0.00009 2.08002 R54 2.08454 0.00008 0.00000 -0.00021 -0.00021 2.08433 R55 2.90493 0.00002 0.00000 0.00002 0.00002 2.90494 R56 2.09041 0.00001 0.00000 0.00001 0.00001 2.09042 R57 2.09034 -0.00000 0.00000 -0.00001 -0.00001 2.09033 R58 2.90850 0.00002 0.00000 0.00013 0.00013 2.90862 R59 2.08843 0.00000 0.00000 -0.00002 -0.00002 2.08841 R60 2.08439 -0.00001 0.00000 -0.00004 -0.00004 2.08435 R61 2.09060 -0.00015 0.00000 -0.00030 -0.00030 2.09030 R62 2.90614 0.00005 0.00000 0.00072 0.00072 2.90686 R63 2.91306 0.00012 0.00000 0.00013 0.00013 2.91318 R64 2.08755 -0.00003 0.00000 -0.00011 -0.00011 2.08744 R65 2.91082 -0.00000 0.00000 -0.00015 -0.00015 2.91067 R66 2.90859 -0.00003 0.00000 -0.00004 -0.00004 2.90855 R67 2.90795 0.00002 0.00000 0.00052 0.00052 2.90847 R68 2.93364 0.00002 0.00000 0.00024 0.00024 2.93388 R69 2.08473 -0.00002 0.00000 -0.00035 -0.00035 2.08438 R70 2.08507 0.00003 0.00000 -0.00011 -0.00011 2.08496 R71 2.90736 0.00001 0.00000 -0.00037 -0.00037 2.90698 R72 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 R73 2.09020 0.00000 0.00000 0.00002 0.00002 2.09022 R74 2.91072 -0.00004 0.00000 -0.00024 -0.00024 2.91048 R75 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 R76 2.90846 0.00002 0.00000 -0.00014 -0.00014 2.90832 R77 2.08964 0.00000 0.00000 0.00002 0.00002 2.08966 R78 2.08984 -0.00000 0.00000 0.00001 0.00001 2.08985 R79 2.90887 0.00003 0.00000 -0.00008 -0.00008 2.90879 R80 2.08982 -0.00001 0.00000 -0.00003 -0.00003 2.08980 R81 2.08981 0.00000 0.00000 0.00000 0.00000 2.08982 R82 2.90875 -0.00006 0.00000 -0.00017 -0.00017 2.90859 R83 2.09080 -0.00001 0.00000 0.00002 0.00002 2.09082 R84 2.08692 -0.00003 0.00000 -0.00014 -0.00014 2.08678 R85 2.90763 0.00003 0.00000 0.00014 0.00014 2.90777 R86 2.08790 -0.00000 0.00000 0.00000 0.00000 2.08791 R87 2.90015 -0.00006 0.00000 0.00201 0.00185 2.90201 R88 2.08370 -0.00005 0.00000 -0.00019 -0.00019 2.08351 R89 2.08323 0.00005 0.00000 -0.00000 -0.00000 2.08323 R90 2.08643 0.00000 0.00000 -0.00049 -0.00049 2.08594 R91 2.08288 0.00004 0.00000 0.00001 0.00001 2.08289 R92 2.91939 0.00003 0.00000 -0.00020 -0.00029 2.91909 R93 2.08330 0.00002 0.00000 0.00010 0.00010 2.08340 R94 2.08202 -0.00001 0.00000 -0.00010 -0.00010 2.08193 R95 2.08255 0.00001 0.00000 0.00002 0.00002 2.08256 R96 2.08397 -0.00001 0.00000 -0.00038 -0.00038 2.08359 R97 2.92033 -0.00021 0.00000 0.00022 0.00022 2.92054 R98 2.91793 0.00012 0.00000 -0.00061 -0.00061 2.91732 R99 2.91854 -0.00018 0.00000 -0.00047 -0.00047 2.91807 R100 2.08820 0.00001 0.00000 0.00017 0.00017 2.08837 R101 2.08450 0.00058 0.00000 0.00201 0.00201 2.08651 R102 2.08650 -0.00018 0.00000 -0.00057 -0.00057 2.08593 R103 2.08825 -0.00001 0.00000 -0.00009 -0.00009 2.08816 R104 2.08609 0.00002 0.00000 0.00012 0.00012 2.08622 R105 2.08610 -0.00001 0.00000 -0.00004 -0.00004 2.08607 R106 2.08672 -0.00026 0.00000 -0.00075 -0.00075 2.08597 R107 2.08587 -0.00006 0.00000 -0.00051 -0.00051 2.08536 R108 2.08828 0.00003 0.00000 -0.00005 -0.00005 2.08823 R109 2.68520 0.00009 0.00000 0.00039 0.00044 2.68564 R110 2.69067 0.00012 0.00000 -0.00034 -0.00028 2.69040 R111 2.09729 -0.00004 0.00000 -0.00040 -0.00040 2.09689 R112 2.89683 0.00010 0.00000 0.00378 0.00372 2.90055 R113 2.07522 0.00004 0.00000 -0.00021 -0.00021 2.07501 R114 2.09105 0.00001 0.00000 0.00009 0.00009 2.09114 R115 2.07597 0.00004 0.00000 0.00012 0.00012 2.07609 R116 2.92231 -0.00005 0.00000 -0.00330 -0.00328 2.91903 R117 2.08176 0.00005 0.00000 0.00012 0.00012 2.08188 R118 2.08323 0.00001 0.00000 -0.00009 -0.00009 2.08314 R119 2.93347 -0.00030 0.00000 -0.00096 -0.00103 2.93245 R120 2.08206 0.00006 0.00000 0.00008 0.00008 2.08215 R121 2.08145 0.00007 0.00000 0.00043 0.00043 2.08188 A1 1.86109 -0.00007 0.00000 -0.00122 -0.00123 1.85986 A2 1.68805 0.00068 0.00000 0.00650 0.00650 1.69455 A3 1.77935 -0.00047 0.00000 -0.00137 -0.00138 1.77797 A4 2.03568 -0.00069 0.00000 -0.00364 -0.00364 2.03204 A5 2.03346 0.00050 0.00000 0.00105 0.00106 2.03453 A6 1.99983 0.00009 0.00000 0.00005 0.00005 1.99988 A7 2.44900 0.00024 0.00000 0.00879 0.00876 2.45776 A8 2.31069 0.00002 0.00000 -0.00390 -0.00400 2.30669 A9 1.55188 0.00013 0.00000 0.00680 0.00684 1.55872 A10 1.67119 0.00012 0.00000 0.00493 0.00514 1.67633 A11 1.62512 -0.00020 0.00000 -0.01158 -0.01156 1.61356 A12 1.54946 0.00007 0.00000 0.00782 0.00801 1.55747 A13 1.94822 -0.00019 0.00000 -0.03160 -0.03163 1.91659 A14 2.41128 -0.00009 0.00000 0.01379 0.01378 2.42507 A15 1.56365 0.00003 0.00000 0.01121 0.01146 1.57511 A16 1.49046 -0.00012 0.00000 -0.01363 -0.01364 1.47682 A17 1.91517 0.00027 0.00000 0.01797 0.01801 1.93317 A18 2.17286 -0.00004 0.00000 -0.00243 -0.00247 2.17039 A19 1.61565 -0.00001 0.00000 -0.00511 -0.00531 1.61034 A20 2.46292 0.00006 0.00000 0.01040 0.01058 2.47350 A21 1.85108 -0.00013 0.00000 -0.00201 -0.00206 1.84902 A22 1.80947 0.00030 0.00000 0.00474 0.00477 1.81424 A23 1.60795 -0.00011 0.00000 -0.00008 -0.00009 1.60786 A24 2.11452 -0.00047 0.00000 -0.00386 -0.00384 2.11069 A25 2.04841 0.00001 0.00000 -0.00021 -0.00022 2.04819 A26 1.93513 0.00048 0.00000 0.00287 0.00286 1.93798 A27 2.14059 0.00002 0.00000 -0.01687 -0.01713 2.12346 A28 2.19466 -0.00003 0.00000 0.00068 0.00004 2.19470 A29 1.89055 -0.00000 0.00000 0.00061 0.00040 1.89095 A30 2.04950 0.00017 0.00000 0.00911 0.00853 2.05803 A31 1.90189 0.00023 0.00000 0.03489 0.03468 1.93657 A32 1.92143 -0.00028 0.00000 0.00062 -0.00003 1.92140 A33 1.91493 -0.00003 0.00000 -0.00086 -0.00087 1.91406 A34 1.86687 0.00007 0.00000 0.00111 0.00105 1.86792 A35 1.85695 -0.00000 0.00000 0.00059 0.00072 1.85766 A36 1.89762 -0.00002 0.00000 0.00008 0.00010 1.89771 A37 1.93971 -0.00002 0.00000 0.00039 0.00030 1.94001 A38 1.98537 0.00000 0.00000 -0.00129 -0.00127 1.98410 A39 1.91981 0.00000 0.00000 -0.00084 -0.00083 1.91898 A40 1.86420 -0.00000 0.00000 0.00097 0.00086 1.86506 A41 1.81487 -0.00004 0.00000 0.00147 0.00156 1.81643 A42 1.91635 -0.00003 0.00000 -0.00071 -0.00068 1.91567 A43 1.93992 -0.00004 0.00000 -0.00197 -0.00195 1.93797 A44 2.00368 0.00011 0.00000 0.00124 0.00119 2.00488 A45 2.18641 -0.00003 0.00000 -0.00836 -0.00871 2.17770 A46 1.87379 -0.00005 0.00000 -0.00055 -0.00054 1.87325 A47 1.91074 -0.00009 0.00000 0.00096 0.00093 1.91167 A48 1.82829 0.00022 0.00000 0.00070 0.00075 1.82903 A49 1.92449 0.00009 0.00000 0.00092 0.00092 1.92542 A50 1.97409 -0.00003 0.00000 -0.00033 -0.00038 1.97371 A51 1.94782 -0.00014 0.00000 -0.00163 -0.00160 1.94622 A52 1.87533 -0.00000 0.00000 -0.00244 -0.00241 1.87293 A53 1.90523 -0.00006 0.00000 0.00024 0.00031 1.90554 A54 1.85581 0.00017 0.00000 0.00354 0.00335 1.85916 A55 1.89620 0.00004 0.00000 0.00053 0.00051 1.89671 A56 1.96284 0.00003 0.00000 0.00392 0.00401 1.96685 A57 1.96540 -0.00017 0.00000 -0.00571 -0.00570 1.95970 A58 1.87395 0.00003 0.00000 0.00051 0.00051 1.87446 A59 1.91075 -0.00001 0.00000 0.00005 0.00005 1.91079 A60 1.92162 -0.00001 0.00000 -0.00026 -0.00026 1.92136 A61 1.89826 0.00001 0.00000 0.00019 0.00019 1.89845 A62 1.92947 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1.67603 0.00000 0.00000 -0.00429 -0.00428 1.67175 D369 1.71492 -0.00000 0.00000 -0.00517 -0.00517 1.70974 D370 -0.41237 0.00000 0.00000 -0.00403 -0.00403 -0.41641 D371 -2.53256 -0.00000 0.00000 -0.00463 -0.00464 -2.53721 D372 -2.47285 0.00004 0.00000 -0.00471 -0.00471 -2.47755 D373 1.68305 0.00004 0.00000 -0.00357 -0.00357 1.67948 D374 -0.43714 0.00003 0.00000 -0.00418 -0.00418 -0.44132 D375 3.11531 0.00017 0.00000 0.02887 0.02883 -3.13904 D376 -1.07300 0.00014 0.00000 0.02815 0.02810 -1.04489 D377 1.02221 0.00008 0.00000 0.02610 0.02606 1.04826 D378 1.02707 -0.00002 0.00000 0.02530 0.02529 1.05236 D379 3.12195 -0.00005 0.00000 0.02457 0.02456 -3.13668 D380 -1.06603 -0.00011 0.00000 0.02252 0.02251 -1.04352 D381 -1.08018 0.00022 0.00000 0.02644 0.02650 -1.05368 D382 1.01470 0.00019 0.00000 0.02572 0.02577 1.04047 D383 3.10990 0.00013 0.00000 0.02367 0.02372 3.13363 D384 3.13745 0.00020 0.00000 0.00985 0.00983 -3.13591 D385 -1.05258 0.00019 0.00000 0.00985 0.00982 -1.04276 D386 1.04391 0.00019 0.00000 0.01023 0.01021 1.05411 D387 -1.06172 -0.00000 0.00000 0.00569 0.00567 -1.05605 D388 1.03143 -0.00001 0.00000 0.00568 0.00567 1.03709 D389 3.12792 -0.00001 0.00000 0.00607 0.00605 3.13397 D390 1.04486 -0.00016 0.00000 0.00184 0.00189 1.04675 D391 3.13801 -0.00016 0.00000 0.00184 0.00188 3.13989 D392 -1.04868 -0.00016 0.00000 0.00222 0.00226 -1.04641 D393 -1.06224 -0.00026 0.00000 -0.00312 -0.00309 -1.06533 D394 1.03277 -0.00020 0.00000 -0.00136 -0.00133 1.03144 D395 3.12657 -0.00020 0.00000 -0.00129 -0.00126 3.12531 D396 3.13549 0.00024 0.00000 0.00732 0.00731 -3.14039 D397 -1.05269 0.00030 0.00000 0.00909 0.00907 -1.04362 D398 1.04111 0.00030 0.00000 0.00915 0.00914 1.05025 D399 1.03231 -0.00005 0.00000 0.00460 0.00459 1.03689 D400 3.12731 0.00000 0.00000 0.00637 0.00635 3.13367 D401 -1.06207 0.00001 0.00000 0.00644 0.00642 -1.05565 D402 -1.72086 0.00008 0.00000 0.05864 0.05868 -1.66218 D403 2.48771 0.00018 0.00000 0.05632 0.05643 2.54414 D404 0.34940 0.00012 0.00000 0.05586 0.05595 0.40536 D405 1.31712 0.00009 0.00000 0.02696 0.02692 1.34404 D406 -0.75749 0.00020 0.00000 0.02465 0.02467 -0.73282 D407 -2.89580 0.00014 0.00000 0.02418 0.02420 -2.87160 D408 1.60570 -0.00007 0.00000 -0.02621 -0.02618 1.57952 D409 -0.44488 -0.00011 0.00000 -0.02712 -0.02712 -0.47199 D410 -2.59032 -0.00012 0.00000 -0.02363 -0.02364 -2.61395 D411 -1.44050 -0.00011 0.00000 0.00249 0.00246 -1.43804 D412 2.79211 -0.00015 0.00000 0.00159 0.00153 2.79364 D413 0.64667 -0.00016 0.00000 0.00507 0.00501 0.65168 D414 2.68123 -0.00019 0.00000 -0.04886 -0.04888 2.63235 D415 -1.50595 -0.00011 0.00000 -0.04949 -0.04945 -1.55540 D416 0.54804 -0.00017 0.00000 -0.04352 -0.04348 0.50456 D417 0.62625 -0.00010 0.00000 -0.05136 -0.05136 0.57488 D418 2.72226 -0.00003 0.00000 -0.05199 -0.05193 2.67033 D419 -1.50694 -0.00008 0.00000 -0.04602 -0.04597 -1.55290 D420 -1.54904 -0.00013 0.00000 -0.04854 -0.04860 -1.59764 D421 0.54697 -0.00006 0.00000 -0.04918 -0.04917 0.49780 D422 2.60096 -0.00011 0.00000 -0.04321 -0.04320 2.55776 D423 -0.27215 0.00008 0.00000 -0.03122 -0.03125 -0.30340 D424 -2.37755 0.00010 0.00000 -0.03409 -0.03407 -2.41163 D425 1.81552 0.00005 0.00000 -0.03423 -0.03427 1.78125 D426 1.79287 -0.00001 0.00000 -0.02928 -0.02931 1.76356 D427 -0.31253 0.00002 0.00000 -0.03215 -0.03214 -0.34467 D428 -2.40264 -0.00003 0.00000 -0.03229 -0.03233 -2.43497 D429 -2.33981 0.00004 0.00000 -0.02859 -0.02859 -2.36840 D430 1.83798 0.00006 0.00000 -0.03146 -0.03142 1.80656 D431 -0.25214 0.00001 0.00000 -0.03160 -0.03161 -0.28375 D432 -0.16272 0.00004 0.00000 0.04414 0.04417 -0.11855 D433 1.92618 0.00011 0.00000 0.04898 0.04895 1.97514 D434 -2.25518 0.00012 0.00000 0.04965 0.04968 -2.20550 D435 -2.28540 -0.00002 0.00000 0.04935 0.04941 -2.23599 D436 -0.19650 0.00005 0.00000 0.05418 0.05419 -0.14231 D437 1.90532 0.00006 0.00000 0.05485 0.05492 1.96024 D438 1.88219 -0.00001 0.00000 0.05169 0.05168 1.93387 D439 -2.31209 0.00006 0.00000 0.05653 0.05647 -2.25562 D440 -0.21027 0.00007 0.00000 0.05720 0.05719 -0.15308 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.288974 0.001800 NO RMS Displacement 0.039729 0.001200 NO Predicted change in Energy=-2.389705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.464496 1.147764 0.643204 2 1 0 0.881155 0.018465 0.037164 3 8 0 -0.788235 0.993725 0.883398 4 3 0 -2.111604 -0.261993 0.187189 5 8 0 -0.659978 -1.351593 -0.540577 6 6 0 0.529861 -1.342458 -0.103211 7 8 0 -3.525725 -1.544429 -0.790243 8 8 0 -2.689841 -1.002986 2.015453 9 6 0 -4.827662 -1.772129 -0.251801 10 1 0 -5.580494 -1.228071 -0.854376 11 1 0 -4.829908 -1.363377 0.768696 12 6 0 -3.205915 -2.624221 -1.661051 13 1 0 -3.693651 -2.472844 -2.647402 14 1 0 -2.114579 -2.622949 -1.782466 15 6 0 -2.322577 -0.263034 3.185510 16 1 0 -2.058781 0.752380 2.860964 17 1 0 -3.179618 -0.232097 3.888858 18 6 0 -2.299541 -2.381251 2.159273 19 1 0 -1.671096 -2.636095 1.291633 20 1 0 -3.201809 -3.017556 2.141358 21 6 0 1.371729 1.074998 1.808363 22 6 0 2.073538 0.925315 2.789556 23 6 0 0.512545 3.615560 0.205288 24 1 0 1.115314 3.769413 1.119280 25 1 0 -0.548817 3.627209 0.504404 26 6 0 0.843277 2.231179 -0.404431 27 6 0 0.798747 4.734273 -0.810746 28 1 0 0.554063 5.711598 -0.356620 29 6 0 2.287804 4.702370 -1.198805 30 1 0 2.914967 4.876585 -0.304751 31 1 0 2.511814 5.512206 -1.918084 32 6 0 2.331661 2.220869 -0.797770 33 1 0 2.597373 1.243028 -1.232979 34 1 0 2.959233 2.355058 0.101242 35 6 0 2.625264 3.334844 -1.819164 36 1 0 3.695313 3.305331 -2.092624 37 6 0 1.764265 3.116020 -3.076698 38 1 0 1.983855 3.897878 -3.827669 39 1 0 2.011555 2.141687 -3.538362 40 6 0 -0.018064 2.040758 -1.669072 41 1 0 -1.080432 2.045555 -1.381168 42 1 0 0.188643 1.050819 -2.109367 43 6 0 -0.063382 4.517102 -2.067446 44 1 0 -1.136162 4.552985 -1.799972 45 1 0 0.119113 5.327333 -2.798067 46 6 0 0.274276 3.151095 -2.691208 47 1 0 -0.346237 2.991871 -3.591730 48 6 0 3.044086 -1.629129 -0.285498 49 1 0 3.207039 -0.538816 -0.250131 50 1 0 3.050180 -1.985583 0.761614 51 6 0 4.174349 -2.306074 -1.079503 52 1 0 5.145894 -2.062961 -0.613457 53 6 0 1.676840 -1.936905 -0.927691 54 6 0 1.671638 -1.452807 -2.388664 55 1 0 1.803214 -0.358051 -2.417331 56 1 0 0.690296 -1.671923 -2.842825 57 6 0 4.155073 -1.793308 -2.531777 58 1 0 4.979405 -2.253764 -3.107495 59 1 0 4.317346 -0.699300 -2.547886 60 6 0 2.800757 -2.132530 -3.182052 61 1 0 2.787837 -1.765301 -4.223897 62 6 0 2.591782 -3.657236 -3.168808 63 1 0 1.627815 -3.910189 -3.647944 64 1 0 3.387735 -4.156090 -3.752431 65 6 0 3.963445 -3.830669 -1.070436 66 1 0 3.992484 -4.209597 -0.031915 67 1 0 4.779560 -4.331560 -1.623648 68 6 0 1.478492 -3.476724 -0.926501 69 1 0 1.462963 -3.846123 0.116312 70 1 0 0.496762 -3.714473 -1.372718 71 6 0 2.606430 -4.164351 -1.715550 72 1 0 2.446434 -5.257484 -1.701228 73 1 0 0.678333 -1.537142 0.993636 74 6 0 -1.142538 -1.027687 3.775363 75 6 0 -1.539913 -2.483884 3.492715 76 6 0 -5.064750 -3.302959 -0.309860 77 6 0 -3.772263 -3.853727 -0.951952 78 1 0 -5.944808 -3.535413 -0.931908 79 1 0 -5.243841 -3.731347 0.689225 80 1 0 -3.957024 -4.696993 -1.636984 81 1 0 -3.063855 -4.189754 -0.176749 82 1 0 -0.988358 -0.819828 4.847104 83 1 0 -0.223983 -0.755388 3.230027 84 1 0 -2.203766 -2.861787 4.289545 85 1 0 -0.673558 -3.161872 3.424540 86 6 0 2.925396 0.695100 3.968544 87 6 0 3.306491 -0.801958 4.014457 88 1 0 3.945460 -1.006394 4.892641 89 1 0 2.402630 -1.432171 4.085002 90 1 0 3.858575 -1.094613 3.104518 91 6 0 4.201883 1.556891 3.862974 92 1 0 4.850480 1.386238 4.741177 93 1 0 4.773319 1.301832 2.953482 94 1 0 3.948797 2.630570 3.821093 95 6 0 2.145901 1.068443 5.248186 96 1 0 1.861159 2.134884 5.237779 97 1 0 1.225015 0.466659 5.335299 98 1 0 2.770192 0.883690 6.141075 99 8 0 -3.355999 1.244812 -0.410217 100 6 0 -4.044155 1.424793 -1.640581 101 1 0 -3.443101 2.076986 -2.307403 102 6 0 -3.542372 2.443247 0.335392 103 1 0 -2.807338 3.200188 0.001790 104 1 0 -3.347480 2.214937 1.392206 105 6 0 -5.363474 2.103998 -1.248136 106 1 0 -5.753607 2.748037 -2.052326 107 1 0 -6.127352 1.341567 -1.023720 108 6 0 -4.988457 2.894578 0.033418 109 1 0 -5.038227 3.984602 -0.119515 110 1 0 -5.666138 2.643543 0.864944 111 1 0 -4.154038 0.436593 -2.106516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713619 0.0613813 0.0545300 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.2238507329 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6631.9620496759 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71012 LenP2D= 175313. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.002521 0.000910 0.000153 Ang= 0.31 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105530283. Iteration 1 A*A^-1 deviation from unit magnitude is 1.54D-14 for 5913. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 5913 884. Iteration 1 A^-1*A deviation from unit magnitude is 1.54D-14 for 5913. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2663 1863. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79204324 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71012 LenP2D= 175313. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000056912 0.000090021 -0.000046778 2 1 0.000088855 0.000012935 -0.000043170 3 8 -0.000174954 0.000055432 0.000136275 4 3 0.000037841 -0.000050147 -0.000103201 5 8 0.000087331 0.000002229 -0.000040469 6 6 -0.000057905 -0.000159383 0.000084572 7 8 -0.000009429 0.000183314 0.000000546 8 8 0.000121088 -0.000025795 0.000000822 9 6 -0.000031562 -0.000097547 -0.000011158 10 1 -0.000003318 -0.000019664 0.000007183 11 1 0.000006331 -0.000028686 0.000007214 12 6 0.000012067 -0.000061913 0.000040117 13 1 0.000031361 0.000005745 0.000015181 14 1 0.000017190 0.000014914 0.000016208 15 6 0.000111620 0.000064206 -0.000053330 16 1 -0.000080672 -0.000005207 0.000008455 17 1 0.000005049 -0.000050885 0.000012007 18 6 -0.000123857 0.000029826 0.000021384 19 1 0.000024691 -0.000017348 -0.000028544 20 1 0.000008548 0.000016862 0.000045283 21 6 0.000093466 0.000028136 -0.000016681 22 6 0.000277853 -0.000107534 0.000166534 23 6 0.000019056 -0.000004755 0.000013612 24 1 -0.000010619 0.000003201 0.000006729 25 1 0.000017336 -0.000005226 -0.000013737 26 6 -0.000043491 -0.000104885 -0.000085716 27 6 -0.000001856 -0.000000511 0.000002394 28 1 0.000002763 0.000000802 0.000000479 29 6 -0.000000006 0.000001012 0.000001128 30 1 0.000000515 0.000000617 0.000000619 31 1 0.000002646 0.000003119 0.000000943 32 6 -0.000021144 -0.000002633 0.000001154 33 1 0.000000583 0.000017032 0.000011145 34 1 -0.000008710 -0.000020978 -0.000000266 35 6 0.000003224 -0.000006077 -0.000003089 36 1 0.000001136 0.000001828 -0.000000279 37 6 -0.000000572 0.000000463 0.000003054 38 1 0.000004049 0.000000109 -0.000000823 39 1 0.000000026 0.000004690 -0.000001859 40 6 -0.000000832 0.000002356 0.000008700 41 1 0.000017214 0.000001841 -0.000001744 42 1 -0.000013102 0.000012555 -0.000001343 43 6 0.000000033 -0.000000183 0.000008084 44 1 0.000010126 -0.000002713 0.000009325 45 1 0.000002142 0.000001645 0.000002057 46 6 0.000010174 0.000003938 -0.000006198 47 1 0.000002880 0.000001811 0.000000886 48 6 -0.000025103 0.000018362 -0.000004965 49 1 -0.000010148 -0.000011437 -0.000015216 50 1 -0.000029042 -0.000022230 -0.000036669 51 6 -0.000010628 0.000001103 -0.000000556 52 1 0.000000951 -0.000002354 -0.000015977 53 6 0.000004431 -0.000008502 0.000002738 54 6 -0.000015816 0.000019161 -0.000018206 55 1 -0.000001267 -0.000009584 -0.000004103 56 1 -0.000001326 -0.000016794 0.000005200 57 6 -0.000000270 0.000002877 -0.000000599 58 1 0.000001102 0.000000897 -0.000001206 59 1 0.000000683 0.000002213 -0.000001466 60 6 0.000001881 0.000005002 -0.000001968 61 1 0.000000045 0.000000029 -0.000002526 62 6 -0.000005077 0.000005492 0.000001338 63 1 0.000000473 0.000001622 0.000000046 64 1 -0.000000292 0.000001896 -0.000002089 65 6 -0.000002032 -0.000000890 -0.000004180 66 1 0.000000796 0.000002185 -0.000001440 67 1 -0.000001290 0.000001982 -0.000000509 68 6 -0.000004164 -0.000003245 -0.000013807 69 1 -0.000001208 0.000001502 0.000000361 70 1 -0.000011111 -0.000008948 -0.000003719 71 6 -0.000000996 0.000001245 0.000002922 72 1 -0.000002731 0.000000784 -0.000004267 73 1 0.000053055 -0.000009564 0.000036458 74 6 0.000013176 0.000051882 -0.000060862 75 6 -0.000005044 -0.000006057 -0.000034213 76 6 -0.000009357 -0.000002911 0.000003007 77 6 0.000016788 -0.000028419 -0.000028089 78 1 -0.000009322 0.000015434 -0.000026786 79 1 0.000019961 -0.000007588 -0.000015924 80 1 -0.000013641 -0.000025972 0.000020376 81 1 -0.000007974 0.000026786 0.000012542 82 1 -0.000010903 0.000021677 -0.000019848 83 1 -0.000111437 -0.000076722 0.000131257 84 1 0.000004368 -0.000015268 -0.000009624 85 1 -0.000008860 -0.000000548 -0.000014732 86 6 -0.000278319 0.000228506 -0.000182220 87 6 0.000013408 0.000101296 0.000026413 88 1 -0.000003333 -0.000008847 -0.000003388 89 1 0.000156375 -0.000053811 0.000007939 90 1 0.000019634 0.000013809 0.000034954 91 6 -0.000024409 0.000115150 0.000104932 92 1 -0.000013882 0.000022651 -0.000010900 93 1 -0.000023065 0.000003802 0.000004853 94 1 -0.000014674 0.000007602 0.000001912 95 6 0.000089578 -0.000242583 -0.000025057 96 1 -0.000037263 -0.000027316 -0.000001629 97 1 -0.000025030 0.000047767 -0.000013238 98 1 -0.000020741 -0.000016762 -0.000010768 99 8 -0.000415044 0.000255253 -0.000098950 100 6 0.000176416 -0.000243671 0.000032516 101 1 0.000007088 0.000008514 0.000026908 102 6 0.000071410 -0.000030064 0.000078768 103 1 -0.000024624 0.000044457 0.000031419 104 1 0.000036648 -0.000063583 -0.000005206 105 6 -0.000019152 0.000258179 0.000005868 106 1 0.000038540 0.000059272 0.000035495 107 1 -0.000061118 -0.000031540 0.000039795 108 6 0.000070551 -0.000169244 -0.000056305 109 1 -0.000023332 0.000008535 -0.000124747 110 1 0.000003910 0.000020389 0.000050131 111 1 -0.000010318 -0.000021425 0.000004102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415044 RMS 0.000061667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264082 RMS 0.000038311 Search for a saddle point. Step number 24 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02026 -0.00029 0.00028 0.00033 0.00059 Eigenvalues --- 0.00068 0.00100 0.00163 0.00235 0.00269 Eigenvalues --- 0.00324 0.00367 0.00389 0.00409 0.00425 Eigenvalues --- 0.00431 0.00500 0.00541 0.00581 0.00632 Eigenvalues --- 0.00635 0.00767 0.00844 0.00878 0.00895 Eigenvalues --- 0.00908 0.00924 0.00941 0.00983 0.01015 Eigenvalues --- 0.01037 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01126 0.01287 0.01414 0.01503 0.01650 Eigenvalues --- 0.01960 0.02032 0.02075 0.02102 0.02129 Eigenvalues --- 0.02153 0.02160 0.02177 0.02277 0.02427 Eigenvalues --- 0.02551 0.02802 0.02900 0.03157 0.03158 Eigenvalues --- 0.03237 0.03313 0.03350 0.03425 0.03439 Eigenvalues --- 0.03565 0.03620 0.03670 0.03781 0.03815 Eigenvalues --- 0.03836 0.03846 0.03847 0.03863 0.03878 Eigenvalues --- 0.03894 0.03926 0.03962 0.03967 0.03980 Eigenvalues --- 0.03997 0.04013 0.04013 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04151 Eigenvalues --- 0.04177 0.04202 0.04221 0.04361 0.04404 Eigenvalues --- 0.04446 0.04478 0.04503 0.04510 0.04516 Eigenvalues --- 0.04519 0.04549 0.04610 0.04615 0.04628 Eigenvalues --- 0.04629 0.04638 0.04653 0.04718 0.04924 Eigenvalues --- 0.05053 0.05078 0.05111 0.05137 0.05164 Eigenvalues --- 0.05177 0.05229 0.05271 0.05327 0.05407 Eigenvalues --- 0.05444 0.05616 0.05627 0.05802 0.05828 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06008 Eigenvalues --- 0.06061 0.06066 0.06089 0.06121 0.06208 Eigenvalues --- 0.06256 0.06268 0.06295 0.06396 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07080 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07712 0.07723 0.07741 0.07752 Eigenvalues --- 0.07789 0.07876 0.07907 0.07937 0.07972 Eigenvalues --- 0.07986 0.08064 0.08095 0.08136 0.08146 Eigenvalues --- 0.08163 0.08234 0.08253 0.08289 0.08320 Eigenvalues --- 0.08391 0.08494 0.08673 0.08771 0.08924 Eigenvalues --- 0.09017 0.09024 0.09174 0.09298 0.09382 Eigenvalues --- 0.09397 0.09854 0.09867 0.10019 0.10089 Eigenvalues --- 0.10180 0.10281 0.10415 0.11226 0.11503 Eigenvalues --- 0.12125 0.12128 0.12292 0.12685 0.14074 Eigenvalues --- 0.14295 0.14863 0.14872 0.15501 0.15997 Eigenvalues --- 0.17055 0.17233 0.17366 0.17453 0.17595 Eigenvalues --- 0.17759 0.18284 0.18930 0.19595 0.20673 Eigenvalues --- 0.20795 0.20933 0.20993 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22499 Eigenvalues --- 0.22670 0.22761 0.22913 0.23203 0.23276 Eigenvalues --- 0.24207 0.24354 0.24447 0.24477 0.24526 Eigenvalues --- 0.24565 0.24588 0.24651 0.24864 0.24925 Eigenvalues --- 0.26080 0.26800 0.26847 0.26902 0.26953 Eigenvalues --- 0.27123 0.27155 0.27578 0.27591 0.27781 Eigenvalues --- 0.27914 0.27987 0.28163 0.28224 0.28859 Eigenvalues --- 0.29244 0.29360 0.29823 0.30076 0.30302 Eigenvalues --- 0.30489 0.30743 0.30840 0.31207 0.31329 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32424 0.32490 Eigenvalues --- 0.32518 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33054 0.33076 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33219 0.33267 Eigenvalues --- 0.33377 0.33385 0.33411 0.33427 0.33443 Eigenvalues --- 0.33486 0.33500 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33813 0.33819 0.33863 Eigenvalues --- 0.33874 0.33912 0.33936 0.34011 0.34095 Eigenvalues --- 0.34310 0.34495 0.34721 0.34835 0.35103 Eigenvalues --- 0.35192 0.35338 0.35407 0.35671 0.51570 Eigenvalues --- 0.62412 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D66 1 -0.56204 0.55559 -0.12197 -0.12140 0.12036 D73 D75 D65 D63 D23 1 0.11765 -0.11570 -0.11498 0.11394 -0.11368 RFO step: Lambda0=1.418584106D-08 Lambda=-3.31939199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04248354 RMS(Int)= 0.00150342 Iteration 2 RMS(Cart)= 0.00198746 RMS(Int)= 0.00022397 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00022393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54672 -0.00017 0.00000 -0.00852 -0.00853 2.53819 R2 2.42795 0.00026 0.00000 0.00197 0.00194 2.42989 R3 2.79396 0.00008 0.00000 0.00042 0.00042 2.79438 R4 2.93657 0.00003 0.00000 0.00020 0.00020 2.93676 R5 2.66928 -0.00017 0.00000 0.00279 0.00280 2.67208 R6 3.68997 0.00008 0.00000 -0.00083 -0.00084 3.68913 R7 3.69541 0.00003 0.00000 -0.00171 -0.00165 3.69376 R8 4.05290 -0.00004 0.00000 -0.00291 -0.00290 4.05001 R9 3.88474 0.00001 0.00000 -0.00284 -0.00284 3.88191 R10 3.86165 0.00003 0.00000 -0.00414 -0.00414 3.85751 R11 2.39563 -0.00009 0.00000 -0.00149 -0.00148 2.39415 R12 4.34000 0.00004 0.00000 0.03653 0.03653 4.37652 R13 2.89609 -0.00015 0.00000 -0.00104 -0.00104 2.89505 R14 2.12375 -0.00003 0.00000 -0.00028 -0.00028 2.12347 R15 2.69696 -0.00003 0.00000 -0.00247 -0.00244 2.69452 R16 2.69015 -0.00005 0.00000 -0.00199 -0.00197 2.68818 R17 2.70663 -0.00002 0.00000 -0.00001 -0.00001 2.70662 R18 2.72057 -0.00001 0.00000 0.00027 0.00027 2.72084 R19 2.09227 0.00001 0.00000 0.00059 0.00059 2.09286 R20 2.07741 0.00000 0.00000 -0.00037 -0.00037 2.07704 R21 2.92940 0.00001 0.00000 -0.00015 -0.00015 2.92924 R22 2.09895 -0.00000 0.00000 0.00001 0.00001 2.09895 R23 2.07505 0.00002 0.00000 0.00036 0.00031 2.07536 R24 2.88779 -0.00000 0.00000 0.00209 0.00205 2.88985 R25 2.07525 -0.00001 0.00000 -0.00009 -0.00009 2.07516 R26 2.09596 -0.00001 0.00000 -0.00002 -0.00002 2.09594 R27 2.88151 -0.00010 0.00000 -0.00065 -0.00066 2.88086 R28 2.08100 -0.00001 0.00000 0.00015 0.00015 2.08115 R29 2.08667 0.00000 0.00000 -0.00020 -0.00020 2.08646 R30 2.90652 0.00003 0.00000 0.00020 0.00020 2.90671 R31 2.29715 0.00000 0.00000 -0.00004 -0.00004 2.29711 R32 2.78289 -0.00002 0.00000 -0.00039 -0.00039 2.78250 R33 2.08931 -0.00001 0.00000 0.00008 0.00008 2.08939 R34 2.08393 -0.00001 0.00000 0.00007 0.00007 2.08399 R35 2.92612 0.00000 0.00000 -0.00058 -0.00058 2.92554 R36 2.90659 0.00001 0.00000 0.00018 0.00018 2.90677 R37 2.90926 -0.00002 0.00000 -0.00007 -0.00007 2.90919 R38 2.91379 -0.00000 0.00000 -0.00007 -0.00007 2.91371 R39 2.08835 -0.00000 0.00000 -0.00001 -0.00001 2.08834 R40 2.90852 -0.00001 0.00000 0.00005 0.00005 2.90857 R41 2.90903 0.00001 0.00000 0.00009 0.00009 2.90912 R42 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 R43 2.09016 -0.00000 0.00000 -0.00000 -0.00000 2.09015 R44 2.90849 -0.00002 0.00000 0.00002 0.00002 2.90851 R45 2.08400 0.00002 0.00000 0.00025 0.00025 2.08425 R46 2.08734 -0.00000 0.00000 -0.00007 -0.00007 2.08727 R47 2.90943 -0.00001 0.00000 -0.00002 -0.00002 2.90942 R48 2.08783 -0.00000 0.00000 -0.00000 -0.00000 2.08783 R49 2.90956 -0.00000 0.00000 -0.00003 -0.00003 2.90953 R50 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 R51 2.09036 0.00000 0.00000 0.00002 0.00002 2.09037 R52 2.90914 0.00000 0.00000 -0.00008 -0.00008 2.90905 R53 2.08002 -0.00002 0.00000 -0.00038 -0.00038 2.07964 R54 2.08433 0.00001 0.00000 0.00009 0.00009 2.08442 R55 2.90494 0.00001 0.00000 -0.00023 -0.00023 2.90471 R56 2.09042 -0.00001 0.00000 -0.00003 -0.00003 2.09040 R57 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 R58 2.90862 -0.00000 0.00000 -0.00001 -0.00001 2.90861 R59 2.08841 -0.00000 0.00000 0.00003 0.00003 2.08844 R60 2.08435 0.00001 0.00000 -0.00003 -0.00003 2.08432 R61 2.09030 0.00002 0.00000 0.00003 0.00003 2.09033 R62 2.90686 -0.00001 0.00000 -0.00025 -0.00025 2.90661 R63 2.91318 -0.00005 0.00000 -0.00007 -0.00007 2.91311 R64 2.08744 0.00001 0.00000 0.00008 0.00008 2.08752 R65 2.91067 0.00000 0.00000 0.00011 0.00011 2.91078 R66 2.90855 0.00001 0.00000 0.00002 0.00002 2.90857 R67 2.90847 -0.00001 0.00000 -0.00029 -0.00029 2.90818 R68 2.93388 -0.00001 0.00000 -0.00004 -0.00004 2.93384 R69 2.08438 0.00001 0.00000 0.00013 0.00013 2.08451 R70 2.08496 -0.00000 0.00000 0.00000 0.00000 2.08497 R71 2.90698 0.00000 0.00000 0.00013 0.00013 2.90711 R72 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 R73 2.09022 -0.00000 0.00000 -0.00001 -0.00001 2.09021 R74 2.91048 0.00001 0.00000 0.00013 0.00013 2.91061 R75 2.08767 -0.00000 0.00000 -0.00001 -0.00001 2.08765 R76 2.90832 -0.00000 0.00000 0.00004 0.00004 2.90836 R77 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 R78 2.08985 -0.00000 0.00000 -0.00001 -0.00001 2.08984 R79 2.90879 -0.00001 0.00000 0.00002 0.00002 2.90881 R80 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 R81 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 R82 2.90859 0.00001 0.00000 0.00007 0.00007 2.90865 R83 2.09082 -0.00000 0.00000 -0.00005 -0.00005 2.09077 R84 2.08678 0.00001 0.00000 0.00006 0.00006 2.08685 R85 2.90777 -0.00001 0.00000 -0.00008 -0.00008 2.90769 R86 2.08791 0.00000 0.00000 -0.00001 -0.00001 2.08790 R87 2.90201 -0.00001 0.00000 -0.00013 -0.00014 2.90187 R88 2.08351 0.00001 0.00000 0.00006 0.00006 2.08357 R89 2.08323 0.00000 0.00000 0.00004 0.00004 2.08327 R90 2.08594 -0.00000 0.00000 0.00005 0.00005 2.08599 R91 2.08289 -0.00001 0.00000 -0.00004 -0.00004 2.08286 R92 2.91909 0.00004 0.00000 0.00280 0.00276 2.92185 R93 2.08340 -0.00000 0.00000 -0.00026 -0.00026 2.08314 R94 2.08193 0.00001 0.00000 -0.00004 -0.00004 2.08189 R95 2.08256 -0.00000 0.00000 -0.00008 -0.00008 2.08248 R96 2.08359 -0.00000 0.00000 -0.00005 -0.00005 2.08354 R97 2.92054 0.00010 0.00000 -0.00016 -0.00016 2.92038 R98 2.91732 -0.00014 0.00000 0.00035 0.00035 2.91767 R99 2.91807 0.00008 0.00000 0.00042 0.00042 2.91849 R100 2.08837 -0.00000 0.00000 -0.00002 -0.00002 2.08834 R101 2.08651 -0.00016 0.00000 -0.00102 -0.00102 2.08549 R102 2.08593 0.00004 0.00000 0.00020 0.00020 2.08613 R103 2.08816 0.00000 0.00000 0.00011 0.00011 2.08827 R104 2.08622 -0.00001 0.00000 -0.00007 -0.00007 2.08615 R105 2.08607 -0.00000 0.00000 -0.00004 -0.00004 2.08602 R106 2.08597 0.00004 0.00000 0.00061 0.00061 2.08658 R107 2.08536 0.00005 0.00000 0.00035 0.00035 2.08571 R108 2.08823 -0.00001 0.00000 -0.00006 -0.00006 2.08817 R109 2.68564 -0.00005 0.00000 0.00009 0.00059 2.68623 R110 2.69040 -0.00002 0.00000 -0.00330 -0.00306 2.68734 R111 2.09689 0.00001 0.00000 -0.00122 -0.00122 2.09567 R112 2.90055 -0.00006 0.00000 0.00859 0.00875 2.90930 R113 2.07501 -0.00002 0.00000 -0.00005 -0.00005 2.07496 R114 2.09114 -0.00004 0.00000 0.00159 0.00159 2.09272 R115 2.07609 -0.00000 0.00000 -0.00019 -0.00019 2.07590 R116 2.91903 -0.00000 0.00000 -0.00928 -0.00965 2.90938 R117 2.08188 -0.00003 0.00000 -0.00017 -0.00017 2.08172 R118 2.08314 0.00001 0.00000 -0.00087 -0.00087 2.08227 R119 2.93245 0.00017 0.00000 0.00524 0.00477 2.93722 R120 2.08215 -0.00002 0.00000 -0.00043 -0.00043 2.08172 R121 2.08188 -0.00003 0.00000 0.00034 0.00034 2.08222 A1 1.85986 0.00002 0.00000 0.00185 0.00186 1.86172 A2 1.69455 -0.00019 0.00000 -0.00510 -0.00509 1.68946 A3 1.77797 0.00011 0.00000 0.00163 0.00162 1.77959 A4 2.03204 0.00023 0.00000 0.00272 0.00272 2.03476 A5 2.03453 -0.00013 0.00000 -0.00214 -0.00213 2.03240 A6 1.99988 -0.00006 0.00000 0.00047 0.00047 2.00035 A7 2.45776 -0.00002 0.00000 -0.00162 -0.00158 2.45617 A8 2.30669 -0.00006 0.00000 -0.00213 -0.00215 2.30454 A9 1.55872 -0.00008 0.00000 0.00073 0.00077 1.55949 A10 1.67633 0.00001 0.00000 0.00254 0.00253 1.67886 A11 1.61356 0.00012 0.00000 0.01328 0.01337 1.62693 A12 1.55747 0.00002 0.00000 -0.00440 -0.00444 1.55303 A13 1.91659 0.00006 0.00000 0.01320 0.01324 1.92982 A14 2.42507 -0.00002 0.00000 -0.00690 -0.00707 2.41800 A15 1.57511 -0.00000 0.00000 -0.00573 -0.00570 1.56942 A16 1.47682 -0.00007 0.00000 -0.00810 -0.00818 1.46864 A17 1.93317 -0.00005 0.00000 -0.00883 -0.00889 1.92428 A18 2.17039 0.00005 0.00000 -0.00177 -0.00185 2.16854 A19 1.61034 -0.00003 0.00000 0.00527 0.00501 1.61535 A20 2.47350 -0.00002 0.00000 -0.00973 -0.00975 2.46375 A21 1.84902 0.00005 0.00000 0.00057 0.00057 1.84960 A22 1.81424 -0.00009 0.00000 -0.00135 -0.00137 1.81287 A23 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1.03007 D329 -3.13881 -0.00000 0.00000 -0.00018 -0.00018 -3.13899 D330 -1.05086 0.00000 0.00000 0.00011 0.00011 -1.05075 D331 1.04240 -0.00001 0.00000 0.00003 0.00003 1.04242 D332 3.13166 -0.00000 0.00000 -0.00002 -0.00002 3.13163 D333 3.12190 0.00001 0.00000 0.00002 0.00002 3.12192 D334 -1.06802 -0.00001 0.00000 -0.00007 -0.00007 -1.06809 D335 1.02124 -0.00000 0.00000 -0.00012 -0.00012 1.02112 D336 1.06449 0.00000 0.00000 0.00002 0.00002 1.06452 D337 -3.12543 -0.00001 0.00000 -0.00006 -0.00006 -3.12549 D338 -1.03617 -0.00000 0.00000 -0.00011 -0.00011 -1.03628 D339 1.05133 0.00000 0.00000 -0.00014 -0.00014 1.05119 D340 -1.03898 0.00000 0.00000 -0.00010 -0.00010 -1.03908 D341 -3.13114 0.00001 0.00000 0.00002 0.00002 -3.13112 D342 -3.12111 0.00000 0.00000 -0.00012 -0.00012 -3.12123 D343 1.07176 -0.00000 0.00000 -0.00007 -0.00007 1.07169 D344 -1.02040 0.00000 0.00000 0.00005 0.00005 -1.02035 D345 -1.06389 0.00000 0.00000 -0.00017 -0.00017 -1.06406 D346 3.12899 -0.00000 0.00000 -0.00012 -0.00012 3.12887 D347 1.03683 0.00000 0.00000 -0.00000 -0.00000 1.03683 D348 -1.04827 -0.00000 0.00000 -0.00003 -0.00003 -1.04830 D349 1.04382 0.00000 0.00000 0.00007 0.00007 1.04388 D350 3.14077 -0.00000 0.00000 -0.00003 -0.00003 3.14074 D351 3.12198 0.00000 0.00000 -0.00002 -0.00002 3.12196 D352 -1.06911 0.00000 0.00000 0.00007 0.00007 -1.06904 D353 1.02784 0.00000 0.00000 -0.00002 -0.00002 1.02782 D354 1.05827 -0.00000 0.00000 -0.00023 -0.00023 1.05805 D355 -3.13282 0.00000 0.00000 -0.00013 -0.00013 -3.13296 D356 -1.03587 -0.00000 0.00000 -0.00023 -0.00023 -1.03610 D357 0.58242 0.00002 0.00000 0.00496 0.00496 0.58738 D358 -1.47765 -0.00002 0.00000 0.00504 0.00504 -1.47261 D359 2.69606 -0.00002 0.00000 0.00507 0.00507 2.70113 D360 2.70289 0.00003 0.00000 0.00704 0.00704 2.70993 D361 0.64282 -0.00001 0.00000 0.00712 0.00712 0.64994 D362 -1.46665 -0.00000 0.00000 0.00715 0.00714 -1.45951 D363 -1.44489 0.00010 0.00000 0.01094 0.01095 -1.43395 D364 2.77822 0.00006 0.00000 0.01102 0.01102 2.78925 D365 0.66875 0.00007 0.00000 0.01105 0.01105 0.67980 D366 -0.36448 0.00001 0.00000 0.03854 0.03855 -0.32593 D367 -2.49064 0.00001 0.00000 0.03964 0.03966 -2.45097 D368 1.67175 0.00001 0.00000 0.04190 0.04186 1.71361 D369 1.70974 0.00001 0.00000 0.04322 0.04321 1.75295 D370 -0.41641 0.00001 0.00000 0.04432 0.04432 -0.37209 D371 -2.53721 0.00002 0.00000 0.04657 0.04652 -2.49069 D372 -2.47755 0.00001 0.00000 0.04277 0.04282 -2.43474 D373 1.67948 0.00001 0.00000 0.04387 0.04393 1.72341 D374 -0.44132 0.00002 0.00000 0.04613 0.04613 -0.39519 D375 -3.13904 -0.00007 0.00000 -0.00691 -0.00692 3.13722 D376 -1.04489 -0.00007 0.00000 -0.00652 -0.00653 -1.05143 D377 1.04826 -0.00005 0.00000 -0.00592 -0.00594 1.04233 D378 1.05236 0.00003 0.00000 0.00092 0.00093 1.05329 D379 -3.13668 0.00004 0.00000 0.00131 0.00132 -3.13536 D380 -1.04352 0.00005 0.00000 0.00190 0.00192 -1.04160 D381 -1.05368 0.00001 0.00000 -0.00276 -0.00276 -1.05644 D382 1.04047 0.00002 0.00000 -0.00237 -0.00237 1.03810 D383 3.13363 0.00003 0.00000 -0.00177 -0.00177 3.13186 D384 -3.13591 -0.00002 0.00000 0.00351 0.00351 -3.13240 D385 -1.04276 -0.00001 0.00000 0.00372 0.00372 -1.03904 D386 1.05411 -0.00002 0.00000 0.00319 0.00319 1.05730 D387 -1.05605 -0.00002 0.00000 0.00010 0.00011 -1.05595 D388 1.03709 -0.00002 0.00000 0.00031 0.00032 1.03741 D389 3.13397 -0.00003 0.00000 -0.00022 -0.00021 3.13375 D390 1.04675 0.00005 0.00000 0.00311 0.00310 1.04985 D391 3.13989 0.00005 0.00000 0.00332 0.00331 -3.13998 D392 -1.04641 0.00005 0.00000 0.00279 0.00278 -1.04363 D393 -1.06533 0.00010 0.00000 0.00823 0.00822 -1.05711 D394 1.03144 0.00009 0.00000 0.00740 0.00739 1.03883 D395 3.12531 0.00009 0.00000 0.00734 0.00733 3.13264 D396 -3.14039 -0.00006 0.00000 0.00246 0.00246 -3.13793 D397 -1.04362 -0.00007 0.00000 0.00162 0.00162 -1.04200 D398 1.05025 -0.00007 0.00000 0.00157 0.00157 1.05182 D399 1.03689 0.00002 0.00000 0.00565 0.00566 1.04256 D400 3.13367 0.00001 0.00000 0.00482 0.00483 3.13850 D401 -1.05565 0.00000 0.00000 0.00476 0.00477 -1.05088 D402 -1.66218 0.00002 0.00000 0.06465 0.06437 -1.59782 D403 2.54414 -0.00004 0.00000 0.06365 0.06380 2.60794 D404 0.40536 0.00001 0.00000 0.06106 0.06104 0.46640 D405 1.34404 -0.00003 0.00000 0.01234 0.01259 1.35664 D406 -0.73282 -0.00009 0.00000 0.01134 0.01203 -0.72079 D407 -2.87160 -0.00003 0.00000 0.00875 0.00927 -2.86233 D408 1.57952 -0.00001 0.00000 0.03166 0.03187 1.61138 D409 -0.47199 0.00000 0.00000 0.02661 0.02635 -0.44564 D410 -2.61395 0.00001 0.00000 0.02650 0.02625 -2.58770 D411 -1.43804 0.00004 0.00000 0.08050 0.08056 -1.35748 D412 2.79364 0.00005 0.00000 0.07545 0.07504 2.86868 D413 0.65168 0.00006 0.00000 0.07534 0.07494 0.72661 D414 2.63235 0.00005 0.00000 -0.09681 -0.09712 2.53523 D415 -1.55540 0.00002 0.00000 -0.10056 -0.10043 -1.65583 D416 0.50456 0.00006 0.00000 -0.09038 -0.09043 0.41413 D417 0.57488 0.00000 0.00000 -0.09696 -0.09703 0.47785 D418 2.67033 -0.00003 0.00000 -0.10071 -0.10034 2.56998 D419 -1.55290 0.00001 0.00000 -0.09053 -0.09034 -1.64324 D420 -1.59764 0.00002 0.00000 -0.09245 -0.09279 -1.69043 D421 0.49780 -0.00002 0.00000 -0.09620 -0.09610 0.40170 D422 2.55776 0.00002 0.00000 -0.08602 -0.08610 2.47166 D423 -0.30340 -0.00000 0.00000 -0.12761 -0.12758 -0.43098 D424 -2.41163 -0.00005 0.00000 -0.14374 -0.14346 -2.55509 D425 1.78125 -0.00003 0.00000 -0.14406 -0.14429 1.63696 D426 1.76356 -0.00000 0.00000 -0.13298 -0.13323 1.63033 D427 -0.34467 -0.00005 0.00000 -0.14912 -0.14911 -0.49378 D428 -2.43497 -0.00003 0.00000 -0.14943 -0.14994 -2.58492 D429 -2.36840 -0.00001 0.00000 -0.12715 -0.12694 -2.49534 D430 1.80656 -0.00005 0.00000 -0.14328 -0.14282 1.66374 D431 -0.28375 -0.00003 0.00000 -0.14360 -0.14365 -0.42740 D432 -0.11855 -0.00003 0.00000 0.12895 0.12882 0.01027 D433 1.97514 -0.00003 0.00000 0.14386 0.14351 2.11864 D434 -2.20550 -0.00003 0.00000 0.14858 0.14877 -2.05673 D435 -2.23599 0.00003 0.00000 0.14051 0.14070 -2.09530 D436 -0.14231 0.00003 0.00000 0.15542 0.15539 0.01308 D437 1.96024 0.00003 0.00000 0.16014 0.16065 2.12090 D438 1.93387 0.00002 0.00000 0.14505 0.14477 2.07864 D439 -2.25562 0.00003 0.00000 0.15997 0.15946 -2.09617 D440 -0.15308 0.00002 0.00000 0.16469 0.16472 0.01165 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.424533 0.001800 NO RMS Displacement 0.042456 0.001200 NO Predicted change in Energy=-1.906737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.471716 1.135342 0.661615 2 1 0 0.880423 0.020270 0.034216 3 8 0 -0.780013 0.980165 0.911589 4 3 0 -2.109412 -0.263815 0.207095 5 8 0 -0.666140 -1.342089 -0.551164 6 6 0 0.526269 -1.339601 -0.123068 7 8 0 -3.525672 -1.539438 -0.772789 8 8 0 -2.693928 -1.017264 2.026563 9 6 0 -4.838179 -1.735110 -0.251095 10 1 0 -5.572442 -1.189092 -0.875009 11 1 0 -4.848673 -1.309708 0.762312 12 6 0 -3.232332 -2.616461 -1.654577 13 1 0 -3.712137 -2.440234 -2.640693 14 1 0 -2.140975 -2.642946 -1.774393 15 6 0 -2.318748 -0.291148 3.202757 16 1 0 -2.060211 0.728613 2.887908 17 1 0 -3.170149 -0.269042 3.913234 18 6 0 -2.303801 -2.397504 2.152191 19 1 0 -1.679441 -2.642554 1.278700 20 1 0 -3.206015 -3.033602 2.131091 21 6 0 1.393787 1.036130 1.813379 22 6 0 2.117364 0.859729 2.774079 23 6 0 0.508649 3.611216 0.264947 24 1 0 1.117182 3.752500 1.177200 25 1 0 -0.550686 3.613774 0.571502 26 6 0 0.840125 2.238398 -0.369244 27 6 0 0.783855 4.747151 -0.735031 28 1 0 0.539117 5.716242 -0.263629 29 6 0 2.270181 4.726773 -1.134282 30 1 0 2.903243 4.888728 -0.242080 31 1 0 2.486185 5.548937 -1.841928 32 6 0 2.325554 2.239535 -0.773580 33 1 0 2.591504 1.269492 -1.226086 34 1 0 2.959208 2.362080 0.122781 35 6 0 2.607921 3.370684 -1.779130 36 1 0 3.676087 3.349429 -2.060599 37 6 0 1.738776 3.168959 -3.033894 38 1 0 1.950315 3.963463 -3.773818 39 1 0 1.986054 2.202940 -3.512737 40 6 0 -0.029283 2.065206 -1.630791 41 1 0 -1.089219 2.061989 -1.334785 42 1 0 0.177070 1.082833 -2.087995 43 6 0 -0.086306 4.547185 -1.989105 44 1 0 -1.157316 4.575024 -1.713751 45 1 0 0.088350 5.369696 -2.707820 46 6 0 0.251557 3.192601 -2.637172 47 1 0 -0.375059 3.045495 -3.535549 48 6 0 3.038080 -1.622065 -0.320325 49 1 0 3.200631 -0.532216 -0.271764 50 1 0 3.047915 -1.990680 0.722558 51 6 0 4.165305 -2.288299 -1.127344 52 1 0 5.138555 -2.051180 -0.661672 53 6 0 1.668624 -1.922003 -0.961428 54 6 0 1.657244 -1.418058 -2.415476 55 1 0 1.788734 -0.322938 -2.429611 56 1 0 0.674109 -1.631029 -2.868681 57 6 0 4.140286 -1.756175 -2.572610 58 1 0 4.962408 -2.208702 -3.157702 59 1 0 4.302354 -0.662023 -2.574664 60 6 0 2.783484 -2.086852 -3.222261 61 1 0 2.766602 -1.705609 -4.258994 62 6 0 2.574907 -3.611680 -3.228748 63 1 0 1.609176 -3.858506 -3.707529 64 1 0 3.368748 -4.102342 -3.822103 65 6 0 3.954693 -3.812935 -1.137978 66 1 0 3.987606 -4.205784 -0.104760 67 1 0 4.768831 -4.306188 -1.700884 68 6 0 1.470327 -3.461698 -0.979982 69 1 0 1.458864 -3.845061 0.057804 70 1 0 0.486895 -3.693497 -1.425667 71 6 0 2.595350 -4.138319 -1.782511 72 1 0 2.435643 -5.231585 -1.782232 73 1 0 0.683475 -1.546740 0.970123 74 6 0 -1.132745 -1.061627 3.771803 75 6 0 -1.535502 -2.514377 3.479600 76 6 0 -5.099394 -3.262570 -0.288630 77 6 0 -3.833385 -3.840458 -0.962374 78 1 0 -6.003396 -3.488320 -0.877693 79 1 0 -5.250932 -3.677992 0.720418 80 1 0 -4.055794 -4.660637 -1.663977 81 1 0 -3.127527 -4.219613 -0.204979 82 1 0 -0.963822 -0.864617 4.843407 83 1 0 -0.223583 -0.782800 3.214121 84 1 0 -2.194856 -2.896723 4.278080 85 1 0 -0.671641 -3.194245 3.399796 86 6 0 2.994521 0.615912 3.931324 87 6 0 3.342366 -0.889016 3.980852 88 1 0 4.005126 -1.098235 4.840055 89 1 0 2.428964 -1.499156 4.087375 90 1 0 3.858058 -1.202479 3.056475 91 6 0 4.291952 1.437799 3.773214 92 1 0 4.964581 1.257004 4.631146 93 1 0 4.823938 1.155831 2.847914 94 1 0 4.069482 2.518042 3.727136 95 6 0 2.262565 1.024472 5.228429 96 1 0 2.001763 2.097256 5.210679 97 1 0 1.331007 0.445343 5.350842 98 1 0 2.907675 0.837518 6.105887 99 8 0 -3.369278 1.232863 -0.375679 100 6 0 -4.011375 1.442379 -1.626460 101 1 0 -3.368976 2.082616 -2.264629 102 6 0 -3.567867 2.427542 0.369712 103 1 0 -2.865195 3.205289 0.012302 104 1 0 -3.341953 2.213241 1.423177 105 6 0 -5.330378 2.156989 -1.280437 106 1 0 -5.611200 2.885865 -2.057222 107 1 0 -6.153396 1.429980 -1.189536 108 6 0 -5.029597 2.822788 0.091467 109 1 0 -5.157284 3.916831 0.074495 110 1 0 -5.694531 2.420262 0.872455 111 1 0 -4.130382 0.462033 -2.106475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0716635 0.0612619 0.0544034 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.2558284934 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6631.9940488395 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70988 LenP2D= 175258. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999971 -0.006578 -0.003710 0.000805 Ang= -0.87 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105779532. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 5936. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 5916 15. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 5936. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 4447 733. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79203294 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70988 LenP2D= 175258. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000123638 0.000325299 -0.000126518 2 1 -0.000100911 -0.000331195 0.000171140 3 8 0.000054443 -0.000022891 -0.000056637 4 3 -0.000008548 -0.000000780 -0.000003842 5 8 -0.000029936 0.000026674 0.000156501 6 6 0.000055454 0.000436621 -0.000177168 7 8 0.000070061 -0.000159579 -0.000058800 8 8 -0.000096388 0.000026181 0.000066763 9 6 0.000045524 0.000058571 0.000046162 10 1 -0.000002371 0.000014807 -0.000013744 11 1 -0.000031288 -0.000012865 0.000001932 12 6 -0.000063661 0.000044312 -0.000048114 13 1 -0.000036465 -0.000007571 -0.000007709 14 1 -0.000040752 -0.000042673 -0.000001130 15 6 -0.000128945 -0.000025298 0.000036207 16 1 0.000110287 -0.000042289 -0.000030012 17 1 -0.000024618 0.000076942 -0.000015723 18 6 0.000155246 -0.000041857 -0.000031602 19 1 -0.000046299 0.000033297 0.000034261 20 1 -0.000022758 -0.000005194 -0.000055291 21 6 0.000017011 -0.000137559 0.000053138 22 6 -0.000314898 -0.000434698 -0.000181285 23 6 -0.000028146 0.000004575 -0.000014497 24 1 0.000009405 -0.000004791 0.000005815 25 1 0.000006633 -0.000010473 0.000016200 26 6 0.000055065 0.000029834 0.000010727 27 6 0.000002296 0.000006086 -0.000001075 28 1 -0.000001625 -0.000000905 0.000001969 29 6 0.000001637 0.000000556 -0.000000065 30 1 0.000002263 0.000000412 -0.000000138 31 1 0.000000755 -0.000001382 0.000000344 32 6 0.000031523 -0.000000999 -0.000016806 33 1 0.000003018 0.000006050 -0.000005672 34 1 0.000005209 0.000020052 0.000006127 35 6 0.000002254 0.000007301 0.000003712 36 1 0.000002333 -0.000001728 -0.000000150 37 6 0.000005231 -0.000002513 0.000001930 38 1 0.000000576 0.000000006 0.000002405 39 1 0.000000682 -0.000001846 0.000000699 40 6 -0.000008793 -0.000006545 0.000004682 41 1 0.000006986 -0.000005265 0.000001540 42 1 0.000011352 -0.000031032 0.000019805 43 6 0.000005350 0.000006124 -0.000004628 44 1 -0.000009085 -0.000000553 -0.000006855 45 1 0.000001172 -0.000001158 0.000000971 46 6 0.000003558 0.000002400 0.000006983 47 1 -0.000002339 -0.000000840 0.000000141 48 6 0.000036460 -0.000020802 0.000049497 49 1 0.000013029 -0.000001027 0.000016000 50 1 0.000002812 0.000065136 0.000081431 51 6 0.000020650 0.000012598 -0.000003729 52 1 -0.000006304 0.000008849 0.000017105 53 6 -0.000008706 -0.000024453 0.000006913 54 6 0.000033536 -0.000025772 0.000008071 55 1 -0.000000654 -0.000003272 -0.000001472 56 1 -0.000029062 0.000016091 -0.000004825 57 6 0.000000037 -0.000008207 -0.000006099 58 1 -0.000001307 0.000003052 -0.000004430 59 1 0.000001027 0.000000911 -0.000000026 60 6 0.000001730 -0.000001191 0.000001945 61 1 -0.000000047 0.000003943 -0.000000331 62 6 0.000006338 -0.000005900 -0.000003026 63 1 -0.000000007 -0.000000508 -0.000002997 64 1 -0.000001017 0.000000863 -0.000001043 65 6 -0.000002096 0.000004060 -0.000002059 66 1 -0.000000719 0.000001998 -0.000001120 67 1 -0.000000778 -0.000000999 -0.000003212 68 6 0.000005176 0.000005156 0.000011214 69 1 -0.000002084 0.000002433 -0.000003944 70 1 0.000011568 0.000012640 0.000002347 71 6 0.000003362 0.000001516 -0.000005828 72 1 0.000000585 0.000000072 0.000000915 73 1 -0.000063511 -0.000012059 -0.000055630 74 6 -0.000032037 -0.000124978 0.000117946 75 6 -0.000008117 -0.000013214 0.000016766 76 6 0.000003229 0.000036904 0.000000158 77 6 -0.000001149 0.000006239 0.000003492 78 1 0.000006972 -0.000018450 0.000016950 79 1 -0.000021743 0.000024337 0.000021190 80 1 0.000021195 0.000031566 -0.000028326 81 1 0.000008090 -0.000033218 -0.000018545 82 1 0.000043165 -0.000076017 0.000011214 83 1 0.000189284 0.000148476 -0.000155639 84 1 -0.000017122 0.000025490 0.000011083 85 1 0.000015124 0.000004068 0.000007307 86 6 0.000340168 0.000532535 0.000476092 87 6 -0.000145965 0.000136277 -0.000135527 88 1 -0.000004668 0.000062614 0.000023177 89 1 -0.000235135 0.000101656 -0.000027114 90 1 0.000016367 -0.000004576 -0.000083219 91 6 -0.000226772 -0.000441577 -0.000450362 92 1 -0.000004856 -0.000022403 -0.000004307 93 1 -0.000056932 0.000024309 -0.000045941 94 1 0.000050848 -0.000072909 -0.000003405 95 6 0.000263786 -0.000316870 0.000242690 96 1 0.000055917 0.000170838 -0.000017511 97 1 -0.000047596 0.000040081 0.000068611 98 1 0.000084394 0.000015457 0.000033405 99 8 0.000563422 -0.000393089 0.000286717 100 6 -0.000293508 0.000424056 0.000024993 101 1 -0.000014052 0.000011303 -0.000017656 102 6 -0.000156852 0.000080364 -0.000342876 103 1 0.000026113 -0.000037461 -0.000046142 104 1 -0.000050701 0.000098252 -0.000017935 105 6 0.000002205 -0.000330521 -0.000142040 106 1 -0.000007635 -0.000154963 -0.000067690 107 1 0.000054222 0.000068017 -0.000040030 108 6 -0.000022989 0.000128046 0.000289414 109 1 0.000000328 -0.000062170 0.000228160 110 1 0.000035288 0.000047592 -0.000085425 111 1 0.000003831 0.000057195 -0.000038036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563422 RMS 0.000110029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000957914 RMS 0.000085011 Search for a saddle point. Step number 25 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02030 -0.00005 0.00016 0.00025 0.00053 Eigenvalues --- 0.00076 0.00105 0.00162 0.00235 0.00269 Eigenvalues --- 0.00325 0.00366 0.00388 0.00409 0.00424 Eigenvalues --- 0.00429 0.00501 0.00539 0.00584 0.00631 Eigenvalues --- 0.00640 0.00767 0.00846 0.00880 0.00895 Eigenvalues --- 0.00908 0.00923 0.00941 0.00983 0.01016 Eigenvalues --- 0.01037 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01126 0.01286 0.01417 0.01504 0.01649 Eigenvalues --- 0.01960 0.02032 0.02075 0.02102 0.02129 Eigenvalues --- 0.02152 0.02160 0.02177 0.02277 0.02427 Eigenvalues --- 0.02551 0.02802 0.02900 0.03157 0.03158 Eigenvalues --- 0.03238 0.03313 0.03350 0.03425 0.03439 Eigenvalues --- 0.03570 0.03623 0.03669 0.03803 0.03815 Eigenvalues --- 0.03836 0.03846 0.03848 0.03863 0.03880 Eigenvalues --- 0.03894 0.03926 0.03963 0.03968 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04151 Eigenvalues --- 0.04177 0.04202 0.04221 0.04362 0.04404 Eigenvalues --- 0.04447 0.04478 0.04503 0.04510 0.04516 Eigenvalues --- 0.04519 0.04549 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04638 0.04653 0.04719 0.04925 Eigenvalues --- 0.05053 0.05077 0.05111 0.05137 0.05164 Eigenvalues --- 0.05177 0.05230 0.05272 0.05326 0.05408 Eigenvalues --- 0.05444 0.05614 0.05627 0.05803 0.05828 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06009 Eigenvalues --- 0.06061 0.06067 0.06090 0.06123 0.06208 Eigenvalues --- 0.06256 0.06269 0.06295 0.06396 0.06679 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07081 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07653 0.07711 0.07723 0.07741 0.07752 Eigenvalues --- 0.07786 0.07876 0.07903 0.07937 0.07972 Eigenvalues --- 0.07983 0.08059 0.08094 0.08135 0.08147 Eigenvalues --- 0.08162 0.08233 0.08250 0.08289 0.08318 Eigenvalues --- 0.08390 0.08495 0.08675 0.08770 0.08924 Eigenvalues --- 0.09017 0.09024 0.09172 0.09298 0.09382 Eigenvalues --- 0.09397 0.09856 0.09872 0.10020 0.10089 Eigenvalues --- 0.10181 0.10283 0.10424 0.11231 0.11519 Eigenvalues --- 0.12125 0.12128 0.12261 0.12685 0.14062 Eigenvalues --- 0.14295 0.14864 0.14872 0.15501 0.16003 Eigenvalues --- 0.17056 0.17241 0.17366 0.17452 0.17595 Eigenvalues --- 0.17743 0.18286 0.18929 0.19592 0.20671 Eigenvalues --- 0.20795 0.20930 0.20984 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22499 Eigenvalues --- 0.22670 0.22761 0.22938 0.23203 0.23282 Eigenvalues --- 0.24207 0.24354 0.24459 0.24477 0.24526 Eigenvalues --- 0.24571 0.24588 0.24651 0.24871 0.24926 Eigenvalues --- 0.26081 0.26800 0.26847 0.26902 0.26953 Eigenvalues --- 0.27123 0.27155 0.27582 0.27595 0.27781 Eigenvalues --- 0.27914 0.27986 0.28168 0.28226 0.28857 Eigenvalues --- 0.29250 0.29396 0.29823 0.30085 0.30302 Eigenvalues --- 0.30489 0.30743 0.30842 0.31210 0.31339 Eigenvalues --- 0.32022 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33268 Eigenvalues --- 0.33377 0.33385 0.33411 0.33427 0.33443 Eigenvalues --- 0.33488 0.33500 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33813 0.33819 0.33863 Eigenvalues --- 0.33879 0.33915 0.33935 0.34011 0.34096 Eigenvalues --- 0.34310 0.34495 0.34721 0.34835 0.35103 Eigenvalues --- 0.35193 0.35341 0.35407 0.35680 0.51575 Eigenvalues --- 0.62413 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 D62 R7 D65 1 -0.56208 0.55499 -0.12186 -0.12183 -0.11831 D66 D73 D75 D63 D23 1 0.11729 0.11713 -0.11613 0.11375 -0.11347 RFO step: Lambda0=3.714988740D-06 Lambda=-1.83270874D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10251397 RMS(Int)= 0.00652373 Iteration 2 RMS(Cart)= 0.02260681 RMS(Int)= 0.00030446 Iteration 3 RMS(Cart)= 0.00058119 RMS(Int)= 0.00012251 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00012251 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53819 0.00017 0.00000 0.02045 0.02040 2.55859 R2 2.42989 -0.00029 0.00000 -0.00344 -0.00359 2.42631 R3 2.79438 -0.00012 0.00000 -0.00037 -0.00038 2.79400 R4 2.93676 0.00002 0.00000 -0.00129 -0.00129 2.93548 R5 2.67208 0.00041 0.00000 -0.00959 -0.00953 2.66256 R6 3.68913 -0.00022 0.00000 -0.00302 -0.00310 3.68603 R7 3.69376 0.00000 0.00000 -0.00794 -0.00778 3.68598 R8 4.05001 -0.00001 0.00000 0.00187 0.00182 4.05182 R9 3.88191 -0.00005 0.00000 -0.00092 -0.00092 3.88099 R10 3.85751 -0.00005 0.00000 -0.00490 -0.00490 3.85261 R11 2.39415 0.00010 0.00000 0.00321 0.00329 2.39744 R12 4.37652 -0.00004 0.00000 -0.00696 -0.00689 4.36963 R13 2.89505 0.00018 0.00000 0.00185 0.00184 2.89690 R14 2.12347 0.00004 0.00000 0.00060 0.00060 2.12407 R15 2.69452 0.00002 0.00000 -0.00003 -0.00003 2.69449 R16 2.68818 0.00002 0.00000 -0.00010 -0.00019 2.68800 R17 2.70662 0.00006 0.00000 -0.00014 -0.00014 2.70648 R18 2.72084 0.00002 0.00000 -0.00007 -0.00007 2.72078 R19 2.09286 -0.00001 0.00000 0.00004 0.00004 2.09290 R20 2.07704 0.00000 0.00000 0.00007 0.00007 2.07711 R21 2.92924 0.00003 0.00000 0.00042 0.00043 2.92967 R22 2.09895 0.00001 0.00000 0.00017 0.00017 2.09913 R23 2.07536 -0.00001 0.00000 -0.00022 -0.00024 2.07512 R24 2.88985 -0.00000 0.00000 -0.00056 -0.00057 2.88928 R25 2.07516 0.00005 0.00000 0.00037 0.00037 2.07553 R26 2.09594 0.00003 0.00000 0.00007 0.00007 2.09601 R27 2.88086 0.00012 0.00000 -0.00045 -0.00045 2.88041 R28 2.08115 0.00001 0.00000 0.00041 0.00041 2.08157 R29 2.08646 0.00001 0.00000 0.00004 0.00004 2.08650 R30 2.90671 -0.00001 0.00000 -0.00006 -0.00006 2.90665 R31 2.29711 -0.00009 0.00000 0.00006 0.00006 2.29717 R32 2.78250 0.00003 0.00000 0.00051 0.00052 2.78302 R33 2.08939 0.00000 0.00000 -0.00011 -0.00011 2.08928 R34 2.08399 -0.00001 0.00000 -0.00001 -0.00001 2.08399 R35 2.92554 0.00000 0.00000 0.00064 0.00064 2.92618 R36 2.90677 -0.00001 0.00000 -0.00009 -0.00009 2.90667 R37 2.90919 0.00002 0.00000 0.00005 0.00005 2.90924 R38 2.91371 0.00002 0.00000 -0.00013 -0.00013 2.91358 R39 2.08834 0.00000 0.00000 -0.00004 -0.00004 2.08831 R40 2.90857 0.00001 0.00000 -0.00005 -0.00005 2.90852 R41 2.90912 -0.00001 0.00000 -0.00008 -0.00008 2.90903 R42 2.08985 0.00000 0.00000 -0.00002 -0.00002 2.08984 R43 2.09015 0.00000 0.00000 -0.00003 -0.00003 2.09013 R44 2.90851 0.00001 0.00000 -0.00002 -0.00002 2.90849 R45 2.08425 0.00000 0.00000 -0.00004 -0.00004 2.08421 R46 2.08727 -0.00000 0.00000 0.00003 0.00003 2.08730 R47 2.90942 0.00002 0.00000 -0.00001 -0.00001 2.90940 R48 2.08783 0.00000 0.00000 -0.00004 -0.00004 2.08779 R49 2.90953 0.00000 0.00000 0.00008 0.00008 2.90960 R50 2.09024 0.00000 0.00000 -0.00004 -0.00004 2.09020 R51 2.09037 -0.00000 0.00000 -0.00002 -0.00002 2.09035 R52 2.90905 0.00000 0.00000 0.00011 0.00011 2.90916 R53 2.07964 -0.00001 0.00000 0.00002 0.00002 2.07966 R54 2.08442 -0.00002 0.00000 -0.00009 -0.00009 2.08433 R55 2.90471 -0.00001 0.00000 0.00004 0.00004 2.90475 R56 2.09040 0.00001 0.00000 -0.00002 -0.00002 2.09038 R57 2.09033 0.00000 0.00000 -0.00003 -0.00003 2.09030 R58 2.90861 -0.00000 0.00000 -0.00002 -0.00002 2.90859 R59 2.08844 0.00000 0.00000 -0.00006 -0.00006 2.08838 R60 2.08432 0.00000 0.00000 0.00017 0.00017 2.08449 R61 2.09033 -0.00005 0.00000 0.00033 0.00033 2.09066 R62 2.90661 -0.00001 0.00000 0.00022 0.00022 2.90683 R63 2.91311 0.00001 0.00000 -0.00017 -0.00017 2.91294 R64 2.08752 -0.00001 0.00000 -0.00007 -0.00007 2.08745 R65 2.91078 -0.00001 0.00000 -0.00004 -0.00004 2.91074 R66 2.90857 -0.00002 0.00000 -0.00005 -0.00005 2.90852 R67 2.90818 0.00000 0.00000 0.00037 0.00037 2.90855 R68 2.93384 0.00002 0.00000 -0.00025 -0.00025 2.93360 R69 2.08451 0.00000 0.00000 -0.00005 -0.00005 2.08446 R70 2.08497 0.00003 0.00000 0.00019 0.00019 2.08516 R71 2.90711 0.00001 0.00000 -0.00020 -0.00020 2.90691 R72 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 R73 2.09021 0.00000 0.00000 0.00002 0.00002 2.09023 R74 2.91061 -0.00001 0.00000 -0.00010 -0.00010 2.91052 R75 2.08765 -0.00000 0.00000 0.00003 0.00003 2.08768 R76 2.90836 0.00001 0.00000 -0.00012 -0.00012 2.90824 R77 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08965 R78 2.08984 -0.00000 0.00000 0.00002 0.00002 2.08986 R79 2.90881 0.00002 0.00000 0.00001 0.00001 2.90882 R80 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 R81 2.08982 -0.00000 0.00000 0.00001 0.00001 2.08983 R82 2.90865 -0.00002 0.00000 -0.00009 -0.00009 2.90856 R83 2.09077 0.00000 0.00000 0.00006 0.00006 2.09083 R84 2.08685 -0.00001 0.00000 -0.00008 -0.00008 2.08676 R85 2.90769 0.00002 0.00000 0.00013 0.00013 2.90782 R86 2.08790 -0.00000 0.00000 0.00001 0.00001 2.08791 R87 2.90187 0.00004 0.00000 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-1.64324 -0.00001 0.00000 0.03533 0.03536 -1.60788 D420 -1.69043 -0.00006 0.00000 0.03599 0.03592 -1.65450 D421 0.40170 0.00001 0.00000 0.03744 0.03746 0.43916 D422 2.47166 -0.00005 0.00000 0.03392 0.03390 2.50556 D423 -0.43098 0.00007 0.00000 0.06197 0.06194 -0.36904 D424 -2.55509 0.00012 0.00000 0.06934 0.06938 -2.48570 D425 1.63696 0.00007 0.00000 0.06981 0.06974 1.70670 D426 1.63033 0.00001 0.00000 0.06621 0.06613 1.69646 D427 -0.49378 0.00007 0.00000 0.07357 0.07357 -0.42021 D428 -2.58492 0.00001 0.00000 0.07405 0.07393 -2.51099 D429 -2.49534 0.00003 0.00000 0.06253 0.06257 -2.43277 D430 1.66374 0.00009 0.00000 0.06990 0.07001 1.73375 D431 -0.42740 0.00004 0.00000 0.07037 0.07037 -0.35703 D432 0.01027 0.00002 0.00000 -0.05829 -0.05833 -0.04806 D433 2.11864 0.00006 0.00000 -0.06443 -0.06452 2.05412 D434 -2.05673 0.00007 0.00000 -0.06733 -0.06730 -2.12403 D435 -2.09530 -0.00006 0.00000 -0.06322 -0.06318 -2.15848 D436 0.01308 -0.00002 0.00000 -0.06936 -0.06938 -0.05629 D437 2.12090 -0.00001 0.00000 -0.07226 -0.07216 2.04874 D438 2.07864 -0.00006 0.00000 -0.06462 -0.06468 2.01396 D439 -2.09617 -0.00001 0.00000 -0.07076 -0.07088 -2.16705 D440 0.01165 -0.00001 0.00000 -0.07367 -0.07366 -0.06201 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 1.074278 0.001800 NO RMS Displacement 0.120285 0.001200 NO Predicted change in Energy=-1.545534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.478800 1.126710 0.685872 2 1 0 0.887495 0.013664 0.032213 3 8 0 -0.781105 0.986556 0.889618 4 3 0 -2.110727 -0.240329 0.160533 5 8 0 -0.668583 -1.312926 -0.597320 6 6 0 0.520822 -1.333615 -0.156394 7 8 0 -3.530082 -1.507111 -0.828401 8 8 0 -2.736542 -0.985476 1.969101 9 6 0 -4.853442 -1.690140 -0.330099 10 1 0 -5.570823 -1.134719 -0.965288 11 1 0 -4.877552 -1.266857 0.684001 12 6 0 -3.232715 -2.587176 -1.704945 13 1 0 -3.697155 -2.408279 -2.698016 14 1 0 -2.140122 -2.621481 -1.809355 15 6 0 -2.391807 -0.255542 3.152138 16 1 0 -2.122180 0.762944 2.841813 17 1 0 -3.262267 -0.229768 3.839069 18 6 0 -2.351483 -2.365582 2.110459 19 1 0 -1.703841 -2.615508 1.255217 20 1 0 -3.253739 -3.000465 2.066222 21 6 0 1.359495 0.972104 1.863370 22 6 0 2.028800 0.738066 2.850773 23 6 0 0.585625 3.610729 0.368488 24 1 0 1.169686 3.708248 1.302146 25 1 0 -0.482049 3.630589 0.643881 26 6 0 0.903141 2.250235 -0.299338 27 6 0 0.918105 4.770052 -0.586144 28 1 0 0.682374 5.729644 -0.091344 29 6 0 2.414933 4.725121 -0.941645 30 1 0 3.024321 4.843417 -0.026412 31 1 0 2.671884 5.563308 -1.616002 32 6 0 2.399771 2.227003 -0.659387 33 1 0 2.655624 1.265341 -1.134963 34 1 0 3.008663 2.305069 0.258866 35 6 0 2.739484 3.381839 -1.619223 36 1 0 3.814839 3.342800 -1.869612 37 6 0 1.904080 3.241081 -2.904895 38 1 0 2.156773 4.052852 -3.612429 39 1 0 2.142600 2.284701 -3.406937 40 6 0 0.068396 2.138277 -1.590779 41 1 0 -0.999949 2.151308 -1.326991 42 1 0 0.265418 1.166168 -2.073223 43 6 0 0.081725 4.631043 -1.871009 44 1 0 -0.996104 4.677213 -1.626491 45 1 0 0.297770 5.470900 -2.557670 46 6 0 0.406444 3.289354 -2.551774 47 1 0 -0.195963 3.186014 -3.472492 48 6 0 3.030134 -1.661225 -0.337371 49 1 0 3.213101 -0.577126 -0.247893 50 1 0 3.022086 -2.068512 0.691231 51 6 0 4.153063 -2.320340 -1.156355 52 1 0 5.125827 -2.118043 -0.673642 53 6 0 1.661760 -1.911846 -1.001329 54 6 0 1.675678 -1.358398 -2.437452 55 1 0 1.828919 -0.266330 -2.412436 56 1 0 0.693020 -1.536323 -2.906767 57 6 0 4.152918 -1.738458 -2.582512 58 1 0 4.972511 -2.186236 -3.174760 59 1 0 4.335446 -0.648156 -2.545259 60 6 0 2.796949 -2.020781 -3.256152 61 1 0 2.797770 -1.603984 -4.279263 62 6 0 2.559635 -3.540128 -3.317086 63 1 0 1.594302 -3.751655 -3.813249 64 1 0 3.349997 -4.025489 -3.919396 65 6 0 3.913962 -3.839374 -1.221661 66 1 0 3.929251 -4.268101 -0.202389 67 1 0 4.724282 -4.328409 -1.793691 68 6 0 1.434920 -3.445796 -1.075260 69 1 0 1.405242 -3.864397 -0.051513 70 1 0 0.452229 -3.643549 -1.538531 71 6 0 2.555241 -4.116166 -1.889659 72 1 0 2.374925 -5.205533 -1.928594 73 1 0 0.663422 -1.572917 0.932548 74 6 0 -1.223702 -1.026351 3.756057 75 6 0 -1.622376 -2.479214 3.460030 76 6 0 -5.130184 -3.214860 -0.376154 77 6 0 -3.854346 -3.804523 -1.019890 78 1 0 -6.021130 -3.429829 -0.988747 79 1 0 -5.311777 -3.630397 0.627877 80 1 0 -4.066722 -4.627721 -1.721090 81 1 0 -3.166302 -4.182633 -0.245702 82 1 0 -1.080731 -0.822955 4.830330 83 1 0 -0.298851 -0.756017 3.221524 84 1 0 -2.306098 -2.856732 4.240144 85 1 0 -0.758066 -3.161344 3.408566 86 6 0 2.819867 0.389685 4.043133 87 6 0 2.800118 -1.146154 4.217941 88 1 0 3.387789 -1.436225 5.107678 89 1 0 1.766479 -1.511070 4.347423 90 1 0 3.233616 -1.646962 3.334649 91 6 0 4.271631 0.883057 3.864534 92 1 0 4.874398 0.623223 4.753451 93 1 0 4.737951 0.416746 2.979264 94 1 0 4.301107 1.978721 3.732550 95 6 0 2.197057 1.059329 5.286839 96 1 0 2.191810 2.157806 5.181510 97 1 0 1.156207 0.721381 5.432878 98 1 0 2.778840 0.798572 6.189465 99 8 0 -3.337063 1.267597 -0.454784 100 6 0 -3.935663 1.471045 -1.727828 101 1 0 -3.259916 2.084595 -2.358067 102 6 0 -3.526063 2.474885 0.274183 103 1 0 -2.764818 3.215621 -0.037488 104 1 0 -3.377155 2.252764 1.339944 105 6 0 -5.244755 2.220862 -1.431199 106 1 0 -5.509877 2.916578 -2.243196 107 1 0 -6.076411 1.507306 -1.313257 108 6 0 -4.948785 2.944961 -0.089787 109 1 0 -4.996769 4.041746 -0.182238 110 1 0 -5.671103 2.642692 0.685380 111 1 0 -4.064731 0.485059 -2.193704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0710902 0.0612791 0.0547316 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6631.3364565494 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6631.0746220682 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70995 LenP2D= 175281. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.01D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.011091 0.011807 0.010306 Ang= -2.20 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 104430000. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 5895. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 5598 2536. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 5895. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1470 488. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -1945.79199133 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70995 LenP2D= 175281. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000257891 -0.000360529 0.000311699 2 1 0.000066714 0.000475661 -0.000227595 3 8 -0.000055301 -0.000105387 -0.000107576 4 3 -0.000181113 0.000183634 0.000124503 5 8 0.000199282 0.000089649 -0.000292452 6 6 -0.000206403 -0.000586133 0.000215702 7 8 -0.000079463 -0.000060873 0.000048585 8 8 0.000034502 -0.000011132 -0.000063323 9 6 0.000004758 -0.000046616 -0.000018059 10 1 -0.000006923 0.000015081 0.000005410 11 1 0.000051942 0.000032562 -0.000006598 12 6 -0.000031206 0.000027230 0.000039594 13 1 -0.000007908 0.000011179 0.000005855 14 1 0.000065643 0.000056729 0.000030382 15 6 -0.000001097 -0.000028794 0.000040049 16 1 -0.000074061 0.000080898 -0.000000983 17 1 0.000029440 -0.000057652 0.000008329 18 6 -0.000081405 0.000043457 0.000048152 19 1 0.000038715 -0.000018709 0.000004104 20 1 -0.000000769 -0.000006169 0.000019530 21 6 -0.000107522 0.000077228 -0.000033082 22 6 0.000139037 0.000716461 0.000106018 23 6 0.000017262 0.000012831 0.000023820 24 1 -0.000000589 0.000000972 -0.000007606 25 1 -0.000015532 0.000022043 -0.000030385 26 6 -0.000036202 0.000075024 0.000064621 27 6 0.000001801 -0.000012676 0.000000165 28 1 0.000005355 0.000000113 0.000001121 29 6 0.000000659 0.000004714 0.000005201 30 1 0.000001442 -0.000000452 0.000001665 31 1 0.000001327 0.000003010 0.000001535 32 6 -0.000026245 0.000014794 0.000015423 33 1 -0.000004613 -0.000019320 -0.000005559 34 1 0.000013865 0.000000790 -0.000006886 35 6 0.000004253 -0.000009060 -0.000005608 36 1 0.000000677 0.000003807 -0.000000435 37 6 -0.000005694 0.000005553 0.000005965 38 1 0.000002643 0.000002654 0.000000794 39 1 -0.000000663 0.000004564 -0.000000227 40 6 0.000026720 0.000029908 0.000008250 41 1 -0.000040060 -0.000013857 0.000013533 42 1 -0.000003710 -0.000017198 0.000006913 43 6 -0.000009493 0.000003301 0.000019586 44 1 -0.000000302 0.000011204 0.000002643 45 1 0.000004114 -0.000000114 0.000000484 46 6 -0.000001459 -0.000005401 -0.000022264 47 1 0.000007034 0.000002358 0.000001105 48 6 -0.000025554 -0.000020236 -0.000063347 49 1 -0.000021771 -0.000003416 -0.000000522 50 1 0.000016139 -0.000028855 -0.000125630 51 6 0.000006349 -0.000021767 -0.000008225 52 1 0.000004516 -0.000003699 -0.000009736 53 6 -0.000014925 0.000032936 -0.000013394 54 6 -0.000019358 0.000025957 0.000007570 55 1 -0.000001078 0.000016826 0.000006727 56 1 0.000033510 -0.000053832 -0.000044628 57 6 -0.000008086 0.000017844 0.000011645 58 1 0.000000386 0.000000902 0.000001453 59 1 0.000000884 0.000002666 -0.000001924 60 6 -0.000003762 0.000005190 -0.000004226 61 1 0.000002037 0.000000864 0.000000257 62 6 -0.000012201 0.000024803 -0.000002233 63 1 -0.000001093 0.000003036 0.000000248 64 1 0.000001962 0.000002702 -0.000003528 65 6 -0.000001554 0.000000921 0.000004832 66 1 -0.000001902 -0.000001094 -0.000001949 67 1 -0.000001009 0.000004886 -0.000000895 68 6 0.000000027 -0.000000952 -0.000011555 69 1 -0.000000470 -0.000001728 -0.000001695 70 1 0.000002899 -0.000015178 -0.000022801 71 6 -0.000008120 -0.000009524 0.000002330 72 1 -0.000001677 0.000002593 -0.000001339 73 1 -0.000000883 -0.000008334 0.000105372 74 6 -0.000011171 0.000081033 -0.000029217 75 6 -0.000015610 -0.000006065 0.000000172 76 6 0.000006909 0.000004333 0.000012513 77 6 0.000025786 0.000000052 -0.000006910 78 1 -0.000001657 0.000003091 -0.000010744 79 1 -0.000007377 0.000011724 -0.000000268 80 1 -0.000004196 0.000000591 -0.000003518 81 1 0.000001724 0.000001855 0.000003931 82 1 -0.000038448 0.000065875 -0.000002747 83 1 -0.000259230 -0.000095838 0.000021979 84 1 0.000023892 -0.000017840 -0.000006559 85 1 -0.000000654 -0.000006340 0.000001463 86 6 -0.000095994 -0.000967591 -0.000435821 87 6 0.000311472 -0.000176950 0.000226553 88 1 0.000021467 -0.000079799 -0.000013867 89 1 0.000329638 -0.000047690 0.000022081 90 1 0.000007849 -0.000032031 0.000082449 91 6 0.000219168 0.000635569 0.000447152 92 1 0.000011230 0.000021233 0.000015497 93 1 0.000098556 -0.000005907 0.000068231 94 1 -0.000082864 0.000079372 -0.000000304 95 6 -0.000546108 0.000421298 -0.000382531 96 1 -0.000010786 -0.000180958 0.000033060 97 1 0.000046437 -0.000091296 -0.000088219 98 1 -0.000095088 -0.000031823 -0.000033544 99 8 0.000030656 -0.000124388 -0.000204140 100 6 0.000052525 -0.000044818 -0.000039818 101 1 0.000012698 -0.000027306 -0.000009142 102 6 0.000070899 -0.000068926 0.000184639 103 1 -0.000022120 -0.000007951 0.000020865 104 1 0.000007424 -0.000012400 0.000015635 105 6 0.000017817 0.000085140 0.000079517 106 1 -0.000023859 0.000073605 0.000018616 107 1 0.000010449 -0.000027038 -0.000001290 108 6 -0.000051435 0.000032632 -0.000178933 109 1 0.000029715 0.000015356 -0.000069937 110 1 -0.000036035 -0.000060724 0.000037453 111 1 0.000023702 -0.000039932 0.000050802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967591 RMS 0.000122932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001946199 RMS 0.000138774 Search for a saddle point. Step number 26 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02036 -0.00092 0.00031 0.00046 0.00053 Eigenvalues --- 0.00072 0.00107 0.00162 0.00237 0.00269 Eigenvalues --- 0.00325 0.00366 0.00388 0.00409 0.00425 Eigenvalues --- 0.00432 0.00501 0.00538 0.00587 0.00629 Eigenvalues --- 0.00642 0.00767 0.00846 0.00881 0.00895 Eigenvalues --- 0.00908 0.00923 0.00941 0.00983 0.01017 Eigenvalues --- 0.01036 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01126 0.01286 0.01415 0.01504 0.01651 Eigenvalues --- 0.01959 0.02032 0.02076 0.02103 0.02129 Eigenvalues --- 0.02152 0.02160 0.02177 0.02277 0.02427 Eigenvalues --- 0.02551 0.02802 0.02897 0.03157 0.03158 Eigenvalues --- 0.03237 0.03313 0.03350 0.03424 0.03439 Eigenvalues --- 0.03565 0.03607 0.03669 0.03813 0.03818 Eigenvalues --- 0.03836 0.03846 0.03850 0.03863 0.03881 Eigenvalues --- 0.03894 0.03926 0.03963 0.03968 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04151 Eigenvalues --- 0.04177 0.04202 0.04221 0.04362 0.04405 Eigenvalues --- 0.04447 0.04478 0.04503 0.04509 0.04517 Eigenvalues --- 0.04519 0.04549 0.04610 0.04616 0.04628 Eigenvalues --- 0.04629 0.04638 0.04653 0.04718 0.04924 Eigenvalues --- 0.05048 0.05076 0.05103 0.05137 0.05163 Eigenvalues --- 0.05177 0.05230 0.05267 0.05319 0.05407 Eigenvalues --- 0.05439 0.05600 0.05625 0.05796 0.05822 Eigenvalues --- 0.05896 0.05984 0.05997 0.06000 0.06008 Eigenvalues --- 0.06060 0.06067 0.06088 0.06109 0.06208 Eigenvalues --- 0.06255 0.06268 0.06295 0.06396 0.06678 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06989 0.07013 0.07018 0.07070 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07174 0.07203 Eigenvalues --- 0.07649 0.07690 0.07723 0.07740 0.07752 Eigenvalues --- 0.07780 0.07828 0.07879 0.07904 0.07971 Eigenvalues --- 0.07979 0.08049 0.08094 0.08131 0.08144 Eigenvalues --- 0.08162 0.08233 0.08247 0.08288 0.08314 Eigenvalues --- 0.08384 0.08488 0.08655 0.08721 0.08918 Eigenvalues --- 0.09014 0.09023 0.09116 0.09294 0.09381 Eigenvalues --- 0.09397 0.09848 0.09870 0.10009 0.10089 Eigenvalues --- 0.10175 0.10279 0.10399 0.11211 0.11494 Eigenvalues --- 0.12116 0.12126 0.12171 0.12685 0.14008 Eigenvalues --- 0.14294 0.14862 0.14872 0.15501 0.15990 Eigenvalues --- 0.17055 0.17237 0.17366 0.17451 0.17595 Eigenvalues --- 0.17703 0.18282 0.18923 0.19582 0.20671 Eigenvalues --- 0.20795 0.20926 0.20974 0.21149 0.21152 Eigenvalues --- 0.22090 0.22291 0.22313 0.22352 0.22498 Eigenvalues --- 0.22669 0.22761 0.22938 0.23197 0.23281 Eigenvalues --- 0.24207 0.24353 0.24457 0.24477 0.24526 Eigenvalues --- 0.24571 0.24588 0.24651 0.24871 0.24924 Eigenvalues --- 0.26080 0.26799 0.26847 0.26902 0.26953 Eigenvalues --- 0.27123 0.27155 0.27572 0.27593 0.27778 Eigenvalues --- 0.27914 0.27984 0.28167 0.28224 0.28853 Eigenvalues --- 0.29249 0.29391 0.29819 0.30084 0.30301 Eigenvalues --- 0.30488 0.30742 0.30841 0.31209 0.31337 Eigenvalues --- 0.32020 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32518 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33056 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33268 Eigenvalues --- 0.33377 0.33385 0.33411 0.33427 0.33443 Eigenvalues --- 0.33487 0.33500 0.33509 0.33550 0.33719 Eigenvalues --- 0.33763 0.33783 0.33813 0.33819 0.33863 Eigenvalues --- 0.33879 0.33915 0.33934 0.34011 0.34096 Eigenvalues --- 0.34309 0.34495 0.34718 0.34835 0.35100 Eigenvalues --- 0.35192 0.35341 0.35404 0.35679 0.51562 Eigenvalues --- 0.62405 1.06216 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D66 1 -0.56206 0.55491 -0.12229 -0.12143 0.11793 D73 D65 D75 D63 D23 1 0.11736 -0.11727 -0.11568 0.11377 -0.11325 RFO step: Lambda0=6.599933227D-06 Lambda=-9.62237135D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07663304 RMS(Int)= 0.00193481 Iteration 2 RMS(Cart)= 0.00355885 RMS(Int)= 0.00021212 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00021209 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55859 -0.00023 0.00000 -0.02469 -0.02467 2.53392 R2 2.42631 0.00040 0.00000 0.00440 0.00441 2.43072 R3 2.79400 0.00017 0.00000 0.00010 0.00010 2.79410 R4 2.93548 -0.00004 0.00000 0.00177 0.00177 2.93725 R5 2.66256 -0.00050 0.00000 0.01218 0.01219 2.67475 R6 3.68603 0.00032 0.00000 0.00721 0.00719 3.69323 R7 3.68598 0.00004 0.00000 0.01078 0.01079 3.69677 R8 4.05182 0.00004 0.00000 0.01732 0.01723 4.06905 R9 3.88099 0.00006 0.00000 -0.00954 -0.00954 3.87145 R10 3.85261 0.00003 0.00000 0.00542 0.00542 3.85803 R11 2.39744 -0.00024 0.00000 -0.00418 -0.00418 2.39326 R12 4.36963 0.00004 0.00000 -0.03258 -0.03248 4.33715 R13 2.89690 -0.00020 0.00000 -0.00206 -0.00206 2.89483 R14 2.12407 -0.00010 0.00000 -0.00110 -0.00110 2.12297 R15 2.69449 -0.00003 0.00000 0.00595 0.00596 2.70045 R16 2.68800 0.00004 0.00000 0.00282 0.00305 2.69104 R17 2.70648 -0.00012 0.00000 0.00006 0.00006 2.70654 R18 2.72078 -0.00001 0.00000 -0.00080 -0.00080 2.71998 R19 2.09290 0.00000 0.00000 -0.00131 -0.00131 2.09160 R20 2.07711 -0.00001 0.00000 0.00068 0.00068 2.07779 R21 2.92967 0.00003 0.00000 0.00041 0.00006 2.92973 R22 2.09913 0.00001 0.00000 0.00002 0.00002 2.09914 R23 2.07512 0.00002 0.00000 0.00032 0.00033 2.07546 R24 2.88928 -0.00001 0.00000 -0.00436 -0.00410 2.88518 R25 2.07553 -0.00009 0.00000 -0.00035 -0.00035 2.07518 R26 2.09601 -0.00003 0.00000 -0.00028 -0.00028 2.09573 R27 2.88041 -0.00017 0.00000 0.00039 0.00039 2.88081 R28 2.08157 0.00002 0.00000 0.00018 0.00018 2.08174 R29 2.08650 -0.00000 0.00000 0.00045 0.00045 2.08695 R30 2.90665 -0.00003 0.00000 -0.00018 -0.00019 2.90646 R31 2.29717 0.00022 0.00000 -0.00021 -0.00021 2.29696 R32 2.78302 0.00008 0.00000 -0.00067 -0.00067 2.78235 R33 2.08928 0.00001 0.00000 0.00005 0.00005 2.08934 R34 2.08399 0.00003 0.00000 -0.00004 -0.00004 2.08395 R35 2.92618 -0.00002 0.00000 -0.00083 -0.00083 2.92535 R36 2.90667 0.00002 0.00000 -0.00016 -0.00016 2.90651 R37 2.90924 -0.00001 0.00000 0.00002 0.00002 2.90926 R38 2.91358 0.00003 0.00000 -0.00002 -0.00002 2.91357 R39 2.08831 -0.00000 0.00000 0.00001 0.00001 2.08832 R40 2.90852 0.00000 0.00000 0.00006 0.00006 2.90857 R41 2.90903 0.00002 0.00000 0.00014 0.00014 2.90917 R42 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 R43 2.09013 -0.00000 0.00000 0.00002 0.00002 2.09015 R44 2.90849 -0.00000 0.00000 -0.00003 -0.00003 2.90846 R45 2.08421 -0.00002 0.00000 0.00002 0.00002 2.08423 R46 2.08730 0.00001 0.00000 -0.00001 -0.00001 2.08729 R47 2.90940 -0.00000 0.00000 0.00029 0.00029 2.90970 R48 2.08779 -0.00000 0.00000 0.00002 0.00002 2.08781 R49 2.90960 0.00000 0.00000 0.00003 0.00003 2.90963 R50 2.09020 -0.00000 0.00000 0.00001 0.00001 2.09022 R51 2.09035 0.00000 0.00000 0.00002 0.00002 2.09037 R52 2.90916 -0.00001 0.00000 -0.00009 -0.00009 2.90907 R53 2.07966 0.00003 0.00000 -0.00003 -0.00003 2.07963 R54 2.08433 -0.00001 0.00000 0.00029 0.00029 2.08462 R55 2.90475 -0.00002 0.00000 -0.00021 -0.00021 2.90454 R56 2.09038 0.00000 0.00000 0.00001 0.00001 2.09039 R57 2.09030 0.00000 0.00000 0.00001 0.00001 2.09030 R58 2.90859 -0.00001 0.00000 -0.00014 -0.00014 2.90845 R59 2.08838 -0.00000 0.00000 0.00004 0.00004 2.08842 R60 2.08449 0.00000 0.00000 -0.00027 -0.00027 2.08422 R61 2.09066 0.00011 0.00000 0.00003 0.00003 2.09069 R62 2.90683 0.00002 0.00000 -0.00011 -0.00011 2.90671 R63 2.91294 0.00003 0.00000 0.00052 0.00052 2.91346 R64 2.08745 0.00001 0.00000 0.00007 0.00007 2.08752 R65 2.91074 0.00001 0.00000 0.00010 0.00010 2.91084 R66 2.90852 0.00002 0.00000 0.00010 0.00010 2.90861 R67 2.90855 -0.00002 0.00000 -0.00035 -0.00035 2.90820 R68 2.93360 -0.00003 0.00000 0.00006 0.00006 2.93365 R69 2.08446 -0.00002 0.00000 0.00020 0.00020 2.08467 R70 2.08516 -0.00006 0.00000 -0.00022 -0.00022 2.08493 R71 2.90691 -0.00000 0.00000 0.00010 0.00010 2.90701 R72 2.08983 0.00000 0.00000 -0.00001 -0.00001 2.08983 R73 2.09023 -0.00000 0.00000 -0.00002 -0.00002 2.09021 R74 2.91052 0.00000 0.00000 0.00010 0.00010 2.91062 R75 2.08768 0.00000 0.00000 -0.00003 -0.00003 2.08765 R76 2.90824 0.00001 0.00000 0.00024 0.00024 2.90849 R77 2.08965 0.00000 0.00000 -0.00001 -0.00001 2.08965 R78 2.08986 0.00000 0.00000 -0.00002 -0.00002 2.08983 R79 2.90882 -0.00002 0.00000 -0.00009 -0.00009 2.90873 R80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 R81 2.08983 0.00000 0.00000 -0.00001 -0.00001 2.08982 R82 2.90856 0.00003 0.00000 0.00017 0.00017 2.90872 R83 2.09083 0.00000 0.00000 -0.00006 -0.00006 2.09077 R84 2.08676 -0.00002 0.00000 0.00002 0.00002 2.08678 R85 2.90782 -0.00002 0.00000 -0.00017 -0.00017 2.90765 R86 2.08791 0.00000 0.00000 -0.00001 -0.00001 2.08790 R87 2.90144 -0.00006 0.00000 0.00027 0.00027 2.90171 R88 2.08374 -0.00002 0.00000 0.00018 0.00018 2.08392 R89 2.08226 -0.00016 0.00000 0.00036 0.00036 2.08263 R90 2.08605 -0.00002 0.00000 -0.00010 -0.00010 2.08595 R91 2.08297 -0.00000 0.00000 -0.00005 -0.00005 2.08292 R92 2.92136 0.00000 0.00000 -0.00659 -0.00679 2.91457 R93 2.08322 -0.00000 0.00000 0.00065 0.00065 2.08386 R94 2.08190 0.00001 0.00000 0.00036 0.00036 2.08226 R95 2.08251 -0.00000 0.00000 0.00026 0.00026 2.08277 R96 2.08362 -0.00000 0.00000 0.00038 0.00038 2.08400 R97 2.92129 -0.00032 0.00000 -0.00166 -0.00166 2.91963 R98 2.91712 0.00003 0.00000 0.00103 0.00103 2.91815 R99 2.91724 0.00058 0.00000 0.00212 0.00212 2.91936 R100 2.08824 0.00001 0.00000 -0.00001 -0.00001 2.08823 R101 2.08585 -0.00032 0.00000 -0.00134 -0.00134 2.08451 R102 2.08636 0.00006 0.00000 -0.00000 -0.00000 2.08636 R103 2.08814 -0.00000 0.00000 0.00015 0.00015 2.08829 R104 2.08608 0.00009 0.00000 0.00008 0.00008 2.08616 R105 2.08622 -0.00007 0.00000 -0.00021 -0.00021 2.08601 R106 2.08536 0.00018 0.00000 0.00179 0.00179 2.08716 R107 2.08634 -0.00006 0.00000 -0.00010 -0.00010 2.08624 R108 2.08830 -0.00004 0.00000 -0.00011 -0.00011 2.08819 R109 2.68604 -0.00004 0.00000 -0.00003 0.00018 2.68623 R110 2.68890 -0.00003 0.00000 0.00137 0.00162 2.69052 R111 2.09604 0.00002 0.00000 0.00073 0.00073 2.09677 R112 2.90547 -0.00002 0.00000 -0.00593 -0.00585 2.89962 R113 2.07514 -0.00002 0.00000 0.00007 0.00007 2.07522 R114 2.09182 -0.00000 0.00000 -0.00158 -0.00158 2.09024 R115 2.07643 -0.00002 0.00000 0.00061 0.00061 2.07704 R116 2.91385 0.00001 0.00000 0.00597 0.00578 2.91962 R117 2.08183 -0.00003 0.00000 -0.00002 -0.00002 2.08181 R118 2.08275 -0.00002 0.00000 0.00045 0.00045 2.08320 R119 2.93444 0.00011 0.00000 -0.00111 -0.00142 2.93302 R120 2.08195 -0.00002 0.00000 0.00011 0.00011 2.08206 R121 2.08213 -0.00002 0.00000 -0.00048 -0.00048 2.08164 A1 1.85780 -0.00008 0.00000 0.00422 0.00405 1.86184 A2 1.68980 -0.00047 0.00000 -0.00225 -0.00233 1.68747 A3 1.77821 0.00047 0.00000 0.00313 0.00310 1.78131 A4 2.03388 0.00084 0.00000 0.00412 0.00406 2.03794 A5 2.03494 -0.00052 0.00000 -0.00428 -0.00407 2.03087 A6 2.00206 -0.00026 0.00000 -0.00332 -0.00330 1.99876 A7 2.45302 0.00017 0.00000 -0.00189 -0.00185 2.45117 A8 2.31616 -0.00021 0.00000 -0.00624 -0.00623 2.30993 A9 1.55791 -0.00011 0.00000 -0.00228 -0.00232 1.55560 A10 1.67777 0.00037 0.00000 0.00040 0.00038 1.67815 A11 1.62845 -0.00005 0.00000 0.00135 0.00138 1.62982 A12 1.55614 -0.00002 0.00000 -0.00420 -0.00410 1.55204 A13 1.94758 0.00014 0.00000 -0.00859 -0.00852 1.93907 A14 2.39529 0.00007 0.00000 0.03752 0.03743 2.43273 A15 1.56089 -0.00027 0.00000 0.01426 0.01430 1.57519 A16 1.47022 0.00012 0.00000 -0.00211 -0.00167 1.46856 A17 1.92928 -0.00023 0.00000 -0.02854 -0.02853 1.90075 A18 2.17377 0.00001 0.00000 -0.00271 -0.00280 2.17097 A19 1.61514 0.00002 0.00000 0.00380 0.00377 1.61890 A20 2.44897 -0.00002 0.00000 0.00407 0.00404 2.45302 A21 1.84930 0.00000 0.00000 0.00047 0.00049 1.84979 A22 1.81396 -0.00017 0.00000 -0.00471 -0.00471 1.80925 A23 1.61169 0.00012 0.00000 -0.00461 -0.00463 1.60706 A24 2.10872 0.00017 0.00000 0.00506 0.00504 2.11376 A25 2.04780 0.00008 0.00000 0.00070 0.00069 2.04849 A26 1.93826 -0.00024 0.00000 -0.00074 -0.00076 1.93751 A27 2.12826 -0.00003 0.00000 -0.02260 -0.02225 2.10601 A28 2.20737 0.00002 0.00000 -0.00897 -0.00927 2.19810 A29 1.88801 -0.00000 0.00000 0.01228 0.01054 1.89854 A30 2.05913 0.00021 0.00000 -0.00156 -0.00160 2.05753 A31 1.93131 -0.00017 0.00000 0.00809 0.00809 1.93940 A32 1.92097 0.00005 0.00000 0.00162 0.00161 1.92258 A33 1.91385 0.00001 0.00000 0.00149 0.00218 1.91603 A34 1.86853 -0.00002 0.00000 -0.00284 -0.00220 1.86633 A35 1.85619 0.00000 0.00000 0.00369 0.00162 1.85781 A36 1.89844 0.00002 0.00000 -0.00209 -0.00237 1.89606 A37 1.93966 -0.00001 0.00000 0.00370 0.00416 1.94383 A38 1.98475 -0.00001 0.00000 -0.00390 -0.00335 1.98140 A39 1.91901 0.00000 0.00000 0.00232 0.00232 1.92133 A40 1.86536 -0.00001 0.00000 -0.00033 -0.00010 1.86526 A41 1.81673 0.00001 0.00000 -0.00146 -0.00196 1.81477 A42 1.91350 0.00001 0.00000 0.00101 0.00101 1.91452 A43 1.93778 0.00000 0.00000 0.00042 0.00044 1.93822 A44 2.00674 -0.00002 0.00000 -0.00190 -0.00168 2.00506 A45 2.17205 -0.00001 0.00000 0.00952 0.00931 2.18136 A46 1.87372 0.00000 0.00000 -0.00113 -0.00114 1.87258 A47 1.91189 0.00001 0.00000 0.00051 0.00051 1.91240 A48 1.82762 -0.00004 0.00000 -0.00104 -0.00104 1.82658 A49 1.92420 -0.00004 0.00000 0.00071 0.00071 1.92492 A50 1.97442 0.00004 0.00000 -0.00023 -0.00024 1.97418 A51 1.94743 0.00002 0.00000 0.00103 0.00103 1.94847 A52 1.87392 -0.00003 0.00000 0.00002 0.00002 1.87394 A53 1.90572 0.00005 0.00000 0.00006 0.00006 1.90579 A54 1.85848 -0.00003 0.00000 -0.00073 -0.00073 1.85775 A55 1.89535 0.00000 0.00000 0.00030 0.00030 1.89564 A56 1.96684 0.00003 0.00000 -0.00097 -0.00097 1.96587 A57 1.96062 -0.00002 0.00000 0.00128 0.00127 1.96190 A58 1.87442 -0.00001 0.00000 -0.00060 -0.00060 1.87381 A59 1.91069 0.00000 0.00000 -0.00025 -0.00025 1.91043 A60 1.92138 0.00001 0.00000 0.00010 0.00010 1.92148 A61 1.89868 -0.00001 0.00000 -0.00033 -0.00033 1.89835 A62 1.92910 0.00001 0.00000 0.00066 0.00066 1.92976 A63 1.92861 -0.00001 0.00000 0.00039 0.00039 1.92900 A64 1.88171 -0.00001 0.00000 0.00056 0.00056 1.88227 A65 1.98557 0.00002 0.00000 0.00181 0.00181 1.98738 A66 1.90798 -0.00001 0.00000 -0.00206 -0.00206 1.90591 A67 1.88964 0.00001 0.00000 -0.00011 -0.00011 1.88952 A68 1.89023 0.00000 0.00000 0.00099 0.00099 1.89122 A69 1.90640 -0.00001 0.00000 -0.00114 -0.00114 1.90526 A70 1.90761 0.00000 0.00000 0.00030 0.00030 1.90791 A71 1.90876 -0.00000 0.00000 -0.00045 -0.00045 1.90832 A72 1.90977 0.00000 0.00000 -0.00005 -0.00005 1.90972 A73 1.91370 0.00000 0.00000 -0.00005 -0.00005 1.91365 A74 1.91371 0.00000 0.00000 0.00006 0.00006 1.91376 A75 1.91024 -0.00000 0.00000 0.00019 0.00019 1.91043 A76 1.91943 0.00000 0.00000 -0.00016 -0.00016 1.91927 A77 1.92265 0.00000 0.00000 0.00015 0.00015 1.92279 A78 1.90947 -0.00000 0.00000 0.00005 0.00005 1.90952 A79 1.87078 -0.00000 0.00000 0.00001 0.00001 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-2.55716 D368 1.70347 -0.00000 0.00000 -0.10073 -0.10086 1.60261 D369 1.74305 0.00001 0.00000 -0.10426 -0.10439 1.63866 D370 -0.38283 0.00000 0.00000 -0.10560 -0.10567 -0.48850 D371 -2.50217 0.00000 0.00000 -0.10940 -0.10975 -2.61192 D372 -2.44430 -0.00000 0.00000 -0.10498 -0.10473 -2.54903 D373 1.71300 -0.00001 0.00000 -0.10631 -0.10601 1.60699 D374 -0.40634 -0.00000 0.00000 -0.11011 -0.11009 -0.51642 D375 3.14149 -0.00009 0.00000 -0.01590 -0.01572 3.12577 D376 -1.04749 -0.00008 0.00000 -0.01556 -0.01538 -1.06288 D377 1.04691 -0.00005 0.00000 -0.01393 -0.01376 1.03315 D378 1.04664 0.00026 0.00000 0.00028 0.00005 1.04669 D379 3.14084 0.00027 0.00000 0.00062 0.00039 3.14123 D380 -1.04794 0.00030 0.00000 0.00224 0.00201 -1.04593 D381 -1.05564 -0.00026 0.00000 -0.01090 -0.01085 -1.06649 D382 1.03856 -0.00025 0.00000 -0.01056 -0.01051 1.02806 D383 3.13297 -0.00021 0.00000 -0.00894 -0.00888 3.12408 D384 -3.13842 0.00007 0.00000 0.00409 0.00380 -3.13462 D385 -1.04531 0.00009 0.00000 0.00435 0.00406 -1.04125 D386 1.05141 0.00008 0.00000 0.00350 0.00321 1.05462 D387 -1.05397 0.00001 0.00000 -0.00391 -0.00363 -1.05759 D388 1.03914 0.00004 0.00000 -0.00366 -0.00337 1.03577 D389 3.13586 0.00003 0.00000 -0.00450 -0.00422 3.13164 D390 1.04877 -0.00011 0.00000 0.00101 0.00102 1.04979 D391 -3.14131 -0.00009 0.00000 0.00127 0.00127 -3.14004 D392 -1.04459 -0.00010 0.00000 0.00042 0.00043 -1.04416 D393 -1.05547 -0.00002 0.00000 0.00194 0.00195 -1.05352 D394 1.04209 -0.00003 0.00000 -0.00072 -0.00071 1.04138 D395 3.13445 -0.00001 0.00000 0.00116 0.00117 3.13563 D396 -3.13289 -0.00017 0.00000 -0.00777 -0.00752 -3.14041 D397 -1.03534 -0.00018 0.00000 -0.01043 -0.01017 -1.04551 D398 1.05703 -0.00016 0.00000 -0.00855 -0.00829 1.04874 D399 1.04244 0.00018 0.00000 0.00110 0.00083 1.04326 D400 3.13999 0.00016 0.00000 -0.00156 -0.00183 3.13817 D401 -1.05083 0.00019 0.00000 0.00032 0.00006 -1.05077 D402 -1.57827 -0.00003 0.00000 0.04505 0.04464 -1.53363 D403 2.62659 -0.00007 0.00000 0.04538 0.04496 2.67155 D404 0.48701 -0.00004 0.00000 0.04747 0.04717 0.53419 D405 1.35865 -0.00002 0.00000 -0.01956 -0.01933 1.33932 D406 -0.71968 -0.00006 0.00000 -0.01924 -0.01901 -0.73868 D407 -2.85925 -0.00003 0.00000 -0.01714 -0.01680 -2.87605 D408 1.54868 0.00002 0.00000 -0.10232 -0.10276 1.44593 D409 -0.50565 0.00002 0.00000 -0.10074 -0.10128 -0.60692 D410 -2.64622 0.00006 0.00000 -0.09943 -0.10014 -2.74636 D411 -1.40224 0.00004 0.00000 -0.03783 -0.03760 -1.43984 D412 2.82661 0.00003 0.00000 -0.03625 -0.03612 2.79049 D413 0.68605 0.00007 0.00000 -0.03494 -0.03499 0.65106 D414 2.57405 0.00004 0.00000 0.06916 0.06912 2.64317 D415 -1.61547 0.00002 0.00000 0.07014 0.07026 -1.54520 D416 0.45093 0.00003 0.00000 0.06382 0.06387 0.51480 D417 0.51525 0.00003 0.00000 0.06878 0.06874 0.58399 D418 2.60891 -0.00000 0.00000 0.06976 0.06989 2.67880 D419 -1.60788 0.00001 0.00000 0.06344 0.06350 -1.54438 D420 -1.65450 0.00004 0.00000 0.06591 0.06576 -1.58874 D421 0.43916 0.00001 0.00000 0.06689 0.06691 0.50607 D422 2.50556 0.00002 0.00000 0.06057 0.06052 2.56608 D423 -0.36904 -0.00005 0.00000 0.07265 0.07246 -0.29658 D424 -2.48570 -0.00005 0.00000 0.08099 0.08105 -2.40466 D425 1.70670 -0.00003 0.00000 0.08201 0.08186 1.78856 D426 1.69646 -0.00001 0.00000 0.07601 0.07578 1.77224 D427 -0.42021 -0.00001 0.00000 0.08435 0.08437 -0.33584 D428 -2.51099 0.00001 0.00000 0.08536 0.08518 -2.42581 D429 -2.43277 -0.00001 0.00000 0.07264 0.07252 -2.36025 D430 1.73375 -0.00002 0.00000 0.08098 0.08111 1.81486 D431 -0.35703 0.00000 0.00000 0.08199 0.08192 -0.27511 D432 -0.04806 0.00001 0.00000 -0.08080 -0.08070 -0.12876 D433 2.05412 -0.00003 0.00000 -0.09018 -0.09029 1.96384 D434 -2.12403 -0.00003 0.00000 -0.09345 -0.09333 -2.21736 D435 -2.15848 0.00003 0.00000 -0.08792 -0.08775 -2.24622 D436 -0.05629 -0.00002 0.00000 -0.09730 -0.09733 -0.15363 D437 2.04874 -0.00002 0.00000 -0.10057 -0.10038 1.94836 D438 2.01396 0.00003 0.00000 -0.09032 -0.09033 1.92362 D439 -2.16705 -0.00001 0.00000 -0.09970 -0.09992 -2.26697 D440 -0.06201 -0.00002 0.00000 -0.10297 -0.10297 -0.16498 Item Value Threshold Converged? Maximum Force 0.001946 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.626022 0.001800 NO RMS Displacement 0.076462 0.001200 NO Predicted change in Energy=-5.421619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.474312 1.121965 0.655211 2 1 0 0.873329 0.008464 0.023632 3 8 0 -0.781360 0.980223 0.895443 4 3 0 -2.122401 -0.261287 0.202742 5 8 0 -0.682094 -1.350393 -0.549761 6 6 0 0.510733 -1.351706 -0.124227 7 8 0 -3.548503 -1.541533 -0.778931 8 8 0 -2.716684 -0.982200 2.025982 9 6 0 -4.852564 -1.737022 -0.228207 10 1 0 -5.591970 -1.139448 -0.794993 11 1 0 -4.821669 -1.367732 0.806978 12 6 0 -3.238291 -2.644013 -1.625212 13 1 0 -3.704175 -2.501517 -2.623493 14 1 0 -2.145062 -2.669795 -1.727253 15 6 0 -2.363153 -0.229030 3.191772 16 1 0 -2.092995 0.781637 2.857890 17 1 0 -3.228937 -0.186921 3.883547 18 6 0 -2.331680 -2.359410 2.189667 19 1 0 -1.687936 -2.624606 1.335962 20 1 0 -3.234583 -2.994680 2.160994 21 6 0 1.390669 1.002914 1.809462 22 6 0 2.117970 0.812888 2.764642 23 6 0 0.547827 3.600579 0.283492 24 1 0 1.157604 3.724235 1.197440 25 1 0 -0.511343 3.614207 0.590232 26 6 0 0.861219 2.229847 -0.364020 27 6 0 0.838973 4.742827 -0.704500 28 1 0 0.606350 5.710235 -0.223631 29 6 0 2.325551 4.706663 -1.101693 30 1 0 2.959124 4.851435 -0.206913 31 1 0 2.553668 5.532794 -1.800858 32 6 0 2.347171 2.214794 -0.766291 33 1 0 2.600059 1.246269 -1.229386 34 1 0 2.981365 2.318391 0.132089 35 6 0 2.646359 3.352713 -1.759490 36 1 0 3.714620 3.320037 -2.039460 37 6 0 1.776780 3.175702 -3.017748 38 1 0 2.000063 3.975063 -3.748920 39 1 0 2.011950 2.211541 -3.506331 40 6 0 -0.007159 2.080541 -1.629228 41 1 0 -1.067717 2.086482 -1.335521 42 1 0 0.189239 1.101130 -2.097298 43 6 0 -0.032168 4.566803 -1.961517 44 1 0 -1.103055 4.605264 -1.686976 45 1 0 0.153719 5.394324 -2.671588 46 6 0 0.289325 3.214872 -2.623113 47 1 0 -0.337657 3.085082 -3.523885 48 6 0 3.020869 -1.648114 -0.321706 49 1 0 3.188704 -0.559166 -0.272081 50 1 0 3.029637 -2.018069 0.720913 51 6 0 4.144244 -2.319231 -1.130151 52 1 0 5.119036 -2.087284 -0.665103 53 6 0 1.649528 -1.940673 -0.962631 54 6 0 1.640093 -1.435454 -2.416259 55 1 0 1.777483 -0.340963 -2.429378 56 1 0 0.655241 -1.642452 -2.868460 57 6 0 4.120935 -1.786234 -2.575158 58 1 0 4.940488 -2.242534 -3.160916 59 1 0 4.288474 -0.692905 -2.576726 60 6 0 2.762124 -2.109732 -3.224235 61 1 0 2.746608 -1.727914 -4.260776 62 6 0 2.545726 -3.633530 -3.231323 63 1 0 1.578476 -3.875209 -3.709653 64 1 0 3.336741 -4.127891 -3.825378 65 6 0 3.925924 -3.842798 -1.141655 66 1 0 3.957661 -4.236498 -0.108724 67 1 0 4.737109 -4.339819 -1.705510 68 6 0 1.443301 -3.479216 -0.981845 69 1 0 1.430662 -3.863017 0.055762 70 1 0 0.458420 -3.705897 -1.426878 71 6 0 2.564457 -4.160972 -1.785397 72 1 0 2.399353 -5.253437 -1.785596 73 1 0 0.668767 -1.555091 0.969274 74 6 0 -1.192165 -0.990492 3.802456 75 6 0 -1.594811 -2.448266 3.536767 76 6 0 -5.151210 -3.254565 -0.335227 77 6 0 -3.844590 -3.845038 -0.903429 78 1 0 -5.991889 -3.435484 -1.025551 79 1 0 -5.421487 -3.696006 0.637516 80 1 0 -4.013524 -4.708956 -1.566642 81 1 0 -3.171554 -4.162287 -0.089453 82 1 0 -1.041151 -0.767892 4.871910 83 1 0 -0.272042 -0.729759 3.254762 84 1 0 -2.273850 -2.809303 4.328608 85 1 0 -0.732109 -3.132902 3.492704 86 6 0 3.002613 0.577522 3.917831 87 6 0 3.179575 -0.944807 4.113350 88 1 0 3.854630 -1.141439 4.965849 89 1 0 2.211153 -1.432414 4.316258 90 1 0 3.614062 -1.406531 3.209489 91 6 0 4.381422 1.213986 3.637816 92 1 0 5.061802 1.040712 4.491189 93 1 0 4.838041 0.775737 2.733305 94 1 0 4.287264 2.302891 3.483075 95 6 0 2.370801 1.198411 5.183492 96 1 0 2.235958 2.287663 5.060147 97 1 0 1.382809 0.749939 5.387307 98 1 0 3.020219 1.025065 6.060579 99 8 0 -3.391187 1.234974 -0.362447 100 6 0 -3.973000 1.445604 -1.642197 101 1 0 -3.288732 2.058711 -2.264299 102 6 0 -3.560805 2.449608 0.360730 103 1 0 -2.758151 3.157903 0.082276 104 1 0 -3.463464 2.219129 1.430998 105 6 0 -5.277630 2.198448 -1.349642 106 1 0 -5.576229 2.850864 -2.185594 107 1 0 -6.095072 1.480513 -1.171855 108 6 0 -4.949878 2.985121 -0.052456 109 1 0 -4.918841 4.073555 -0.220567 110 1 0 -5.702330 2.790960 0.728280 111 1 0 -4.102927 0.461860 -2.112643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0714944 0.0612790 0.0542759 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6628.2266797942 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6627.9652606230 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70978 LenP2D= 175185. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999849 0.012779 -0.010834 -0.004710 Ang= 1.99 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 106636332. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 5944. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 5944 42. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 5944. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 5768 886. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79187956 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70978 LenP2D= 175185. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000359791 0.000704429 0.000077916 2 1 -0.000174896 -0.000364845 0.000005664 3 8 0.000196459 -0.000052289 -0.000218952 4 3 0.000001760 -0.000189506 -0.000203902 5 8 -0.000278454 -0.000159381 0.000115855 6 6 0.000257273 0.000840512 -0.000176831 7 8 -0.000199742 -0.000145665 0.000343367 8 8 -0.000191406 0.000162656 0.000093594 9 6 -0.000109818 0.000381374 -0.000166397 10 1 0.000073091 -0.000030839 0.000085224 11 1 -0.000152372 -0.000027771 0.000029093 12 6 0.000402222 0.000083314 -0.000202018 13 1 0.000052811 0.000018597 -0.000042056 14 1 -0.000079976 -0.000127078 0.000101881 15 6 0.000171848 0.000081938 -0.000048690 16 1 0.000014911 -0.000025852 0.000001565 17 1 -0.000044995 0.000024979 -0.000007693 18 6 0.000110235 -0.000046435 -0.000144006 19 1 -0.000021344 -0.000006282 -0.000003126 20 1 0.000078845 -0.000021398 -0.000049341 21 6 0.000054182 -0.000214600 0.000063025 22 6 -0.000389849 -0.000780047 -0.000320495 23 6 -0.000015602 -0.000012505 -0.000021908 24 1 0.000005367 -0.000005851 0.000016753 25 1 -0.000009983 -0.000039475 0.000031970 26 6 0.000163979 0.000025783 0.000047864 27 6 -0.000008186 0.000007531 -0.000004888 28 1 -0.000001910 -0.000002157 0.000003794 29 6 0.000001012 -0.000004083 -0.000003787 30 1 0.000002338 0.000002630 -0.000000513 31 1 0.000003004 -0.000002760 -0.000000772 32 6 0.000033824 -0.000016205 -0.000019154 33 1 0.000011685 0.000009210 -0.000008098 34 1 -0.000011262 -0.000006922 0.000022736 35 6 -0.000006973 0.000022086 0.000009021 36 1 0.000002205 -0.000002752 0.000000323 37 6 0.000018832 -0.000006248 -0.000005671 38 1 0.000001248 -0.000000253 0.000002074 39 1 0.000002372 -0.000003381 -0.000002146 40 6 -0.000022525 -0.000058814 0.000000759 41 1 0.000079047 -0.000020180 -0.000002400 42 1 -0.000022603 0.000060189 -0.000034684 43 6 0.000015531 -0.000000023 -0.000028087 44 1 0.000010369 -0.000010466 -0.000006400 45 1 -0.000001696 0.000000879 0.000001616 46 6 0.000010780 0.000014264 0.000040233 47 1 -0.000006840 -0.000002598 0.000002095 48 6 0.000050569 -0.000015674 0.000115606 49 1 0.000035352 0.000013961 0.000001650 50 1 -0.000012562 0.000045033 0.000107655 51 6 -0.000010657 0.000050408 -0.000000509 52 1 -0.000007967 0.000008372 0.000014971 53 6 0.000042150 -0.000059875 0.000003834 54 6 0.000002320 0.000002104 -0.000008870 55 1 0.000002921 -0.000007933 -0.000007063 56 1 -0.000034810 0.000043236 0.000055516 57 6 0.000004386 -0.000022409 -0.000019402 58 1 -0.000002712 0.000005426 -0.000004280 59 1 0.000003012 -0.000000202 0.000003765 60 6 -0.000000645 -0.000005491 0.000007546 61 1 -0.000001441 0.000003833 -0.000000857 62 6 0.000013077 -0.000044551 0.000006124 63 1 -0.000001246 -0.000001736 -0.000003262 64 1 -0.000005657 -0.000001404 0.000004078 65 6 -0.000000797 0.000007701 -0.000008890 66 1 -0.000003470 0.000002337 0.000000515 67 1 -0.000001392 -0.000002060 -0.000002304 68 6 0.000015387 0.000000539 -0.000024475 69 1 -0.000003988 0.000000403 -0.000001665 70 1 0.000003289 0.000031463 0.000028102 71 6 0.000017322 0.000024247 -0.000002135 72 1 -0.000003270 -0.000001613 0.000000643 73 1 -0.000005700 -0.000127639 -0.000156330 74 6 0.000000721 -0.000089664 -0.000072264 75 6 0.000123073 0.000015781 0.000060747 76 6 0.000007001 -0.000269931 -0.000108446 77 6 -0.000149704 0.000126651 0.000134114 78 1 -0.000018933 0.000008436 0.000060016 79 1 0.000091641 -0.000187110 -0.000105571 80 1 -0.000073218 -0.000080069 0.000108018 81 1 -0.000043633 0.000052848 0.000026772 82 1 -0.000017897 -0.000039524 0.000083948 83 1 0.000475311 0.000003433 -0.000027991 84 1 -0.000053089 -0.000004120 0.000008204 85 1 -0.000023668 0.000014942 -0.000013512 86 6 0.000365348 0.000988640 0.000639722 87 6 -0.000213078 0.000210531 -0.000169197 88 1 -0.000021996 0.000114181 0.000007694 89 1 -0.000658962 0.000143128 -0.000013683 90 1 0.000012629 0.000056027 -0.000094349 91 6 -0.000389973 -0.001080002 -0.000772212 92 1 0.000005801 -0.000036014 -0.000006435 93 1 -0.000126481 0.000010166 -0.000084863 94 1 0.000115565 -0.000123593 0.000011942 95 6 0.000595210 -0.000418625 0.000462252 96 1 0.000085246 0.000349438 -0.000069101 97 1 0.000035330 0.000066308 0.000121398 98 1 0.000143333 0.000072537 0.000070117 99 8 0.000004518 -0.000262978 0.000312304 100 6 -0.000198548 0.000202395 0.000025293 101 1 -0.000068036 -0.000024570 -0.000038936 102 6 0.000011193 0.000069875 -0.000322132 103 1 0.000040309 0.000056897 0.000064350 104 1 0.000102705 -0.000029314 0.000014158 105 6 -0.000024270 -0.000042489 0.000019292 106 1 0.000017632 -0.000039046 0.000007429 107 1 -0.000012838 0.000033504 -0.000008486 108 6 0.000054440 0.000038137 0.000157970 109 1 -0.000003637 -0.000019019 0.000029148 110 1 0.000012603 0.000098367 -0.000019552 111 1 0.000039877 0.000011658 0.000017469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080002 RMS 0.000170738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002037877 RMS 0.000185699 Search for a saddle point. Step number 27 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02039 -0.00003 0.00032 0.00038 0.00054 Eigenvalues --- 0.00074 0.00107 0.00161 0.00237 0.00269 Eigenvalues --- 0.00325 0.00368 0.00388 0.00409 0.00425 Eigenvalues --- 0.00433 0.00501 0.00539 0.00587 0.00630 Eigenvalues --- 0.00642 0.00767 0.00846 0.00881 0.00895 Eigenvalues --- 0.00908 0.00923 0.00941 0.00983 0.01017 Eigenvalues --- 0.01036 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01126 0.01287 0.01416 0.01504 0.01651 Eigenvalues --- 0.01960 0.02032 0.02076 0.02103 0.02129 Eigenvalues --- 0.02152 0.02160 0.02177 0.02278 0.02427 Eigenvalues --- 0.02551 0.02802 0.02896 0.03157 0.03158 Eigenvalues --- 0.03236 0.03311 0.03350 0.03421 0.03438 Eigenvalues --- 0.03565 0.03633 0.03668 0.03814 0.03817 Eigenvalues --- 0.03836 0.03846 0.03850 0.03863 0.03882 Eigenvalues --- 0.03894 0.03926 0.03964 0.03968 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04151 Eigenvalues --- 0.04176 0.04202 0.04221 0.04363 0.04404 Eigenvalues --- 0.04447 0.04479 0.04503 0.04510 0.04517 Eigenvalues --- 0.04519 0.04548 0.04609 0.04615 0.04628 Eigenvalues --- 0.04629 0.04637 0.04652 0.04718 0.04924 Eigenvalues --- 0.05051 0.05075 0.05106 0.05137 0.05164 Eigenvalues --- 0.05177 0.05231 0.05269 0.05318 0.05406 Eigenvalues --- 0.05438 0.05600 0.05625 0.05797 0.05822 Eigenvalues --- 0.05895 0.05985 0.05997 0.06006 0.06008 Eigenvalues --- 0.06060 0.06066 0.06090 0.06118 0.06208 Eigenvalues --- 0.06255 0.06268 0.06295 0.06396 0.06675 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06989 0.07013 0.07018 0.07075 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07646 0.07698 0.07723 0.07741 0.07751 Eigenvalues --- 0.07775 0.07855 0.07880 0.07901 0.07971 Eigenvalues --- 0.07974 0.08043 0.08093 0.08131 0.08146 Eigenvalues --- 0.08162 0.08233 0.08243 0.08288 0.08313 Eigenvalues --- 0.08388 0.08493 0.08671 0.08738 0.08921 Eigenvalues --- 0.09013 0.09023 0.09142 0.09294 0.09382 Eigenvalues --- 0.09398 0.09857 0.09878 0.10019 0.10088 Eigenvalues --- 0.10179 0.10283 0.10431 0.11231 0.11534 Eigenvalues --- 0.12119 0.12126 0.12171 0.12685 0.14029 Eigenvalues --- 0.14295 0.14863 0.14873 0.15501 0.16014 Eigenvalues --- 0.17056 0.17252 0.17366 0.17450 0.17595 Eigenvalues --- 0.17701 0.18285 0.18906 0.19586 0.20669 Eigenvalues --- 0.20795 0.20880 0.20953 0.21149 0.21152 Eigenvalues --- 0.22090 0.22291 0.22313 0.22352 0.22498 Eigenvalues --- 0.22669 0.22761 0.22907 0.23189 0.23250 Eigenvalues --- 0.24207 0.24352 0.24432 0.24476 0.24524 Eigenvalues --- 0.24565 0.24587 0.24651 0.24824 0.24919 Eigenvalues --- 0.26079 0.26799 0.26847 0.26902 0.26954 Eigenvalues --- 0.27123 0.27155 0.27583 0.27595 0.27772 Eigenvalues --- 0.27914 0.27984 0.28127 0.28216 0.28853 Eigenvalues --- 0.29212 0.29316 0.29816 0.30073 0.30301 Eigenvalues --- 0.30488 0.30741 0.30827 0.31204 0.31320 Eigenvalues --- 0.32017 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32489 Eigenvalues --- 0.32510 0.32539 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33053 0.33075 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33218 0.33268 Eigenvalues --- 0.33376 0.33384 0.33411 0.33427 0.33444 Eigenvalues --- 0.33481 0.33500 0.33509 0.33550 0.33720 Eigenvalues --- 0.33763 0.33783 0.33812 0.33817 0.33864 Eigenvalues --- 0.33872 0.33911 0.33935 0.34011 0.34095 Eigenvalues --- 0.34309 0.34495 0.34721 0.34835 0.35098 Eigenvalues --- 0.35190 0.35324 0.35405 0.35667 0.51575 Eigenvalues --- 0.62410 1.06216 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D66 1 -0.56198 0.55491 -0.12226 -0.12176 0.11893 D73 D65 D75 D63 D23 1 0.11767 -0.11655 -0.11560 0.11372 -0.11348 RFO step: Lambda0=1.221709279D-05 Lambda=-4.24853780D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06000158 RMS(Int)= 0.00144150 Iteration 2 RMS(Cart)= 0.00283994 RMS(Int)= 0.00008077 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00008072 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53392 0.00021 0.00000 0.01904 0.01901 2.55293 R2 2.43072 -0.00058 0.00000 -0.00330 -0.00334 2.42738 R3 2.79410 -0.00018 0.00000 -0.00037 -0.00037 2.79373 R4 2.93725 0.00011 0.00000 -0.00071 -0.00071 2.93654 R5 2.67475 0.00051 0.00000 -0.01231 -0.01231 2.66243 R6 3.69323 -0.00035 0.00000 -0.00359 -0.00360 3.68963 R7 3.69677 -0.00007 0.00000 -0.00400 -0.00393 3.69283 R8 4.06905 0.00008 0.00000 -0.00737 -0.00741 4.06164 R9 3.87145 -0.00002 0.00000 0.01142 0.01142 3.88286 R10 3.85803 0.00000 0.00000 0.00860 0.00860 3.86663 R11 2.39326 0.00036 0.00000 0.00321 0.00323 2.39649 R12 4.33715 0.00006 0.00000 0.00096 0.00100 4.33815 R13 2.89483 0.00026 0.00000 0.00143 0.00143 2.89627 R14 2.12297 0.00012 0.00000 0.00081 0.00081 2.12377 R15 2.70045 0.00012 0.00000 -0.00067 -0.00067 2.69978 R16 2.69104 0.00004 0.00000 -0.00023 -0.00027 2.69077 R17 2.70654 0.00016 0.00000 0.00099 0.00099 2.70754 R18 2.71998 0.00004 0.00000 0.00089 0.00089 2.72087 R19 2.09160 0.00000 0.00000 0.00004 0.00004 2.09164 R20 2.07779 -0.00002 0.00000 0.00005 0.00005 2.07783 R21 2.92973 -0.00040 0.00000 -0.00183 -0.00182 2.92791 R22 2.09914 -0.00006 0.00000 -0.00018 -0.00018 2.09896 R23 2.07546 -0.00000 0.00000 -0.00012 -0.00012 2.07534 R24 2.88518 0.00009 0.00000 0.00113 0.00112 2.88630 R25 2.07518 0.00003 0.00000 0.00019 0.00019 2.07537 R26 2.09573 0.00004 0.00000 0.00012 0.00012 2.09584 R27 2.88081 0.00022 0.00000 0.00024 0.00024 2.88105 R28 2.08174 -0.00002 0.00000 -0.00038 -0.00038 2.08136 R29 2.08695 -0.00008 0.00000 -0.00022 -0.00022 2.08673 R30 2.90646 0.00006 0.00000 -0.00065 -0.00065 2.90581 R31 2.29696 -0.00018 0.00000 0.00020 0.00020 2.29716 R32 2.78235 -0.00006 0.00000 0.00062 0.00062 2.78298 R33 2.08934 -0.00001 0.00000 -0.00011 -0.00011 2.08922 R34 2.08395 -0.00000 0.00000 0.00006 0.00006 2.08400 R35 2.92535 0.00005 0.00000 0.00082 0.00082 2.92617 R36 2.90651 -0.00002 0.00000 0.00014 0.00014 2.90665 R37 2.90926 0.00003 0.00000 0.00001 0.00001 2.90927 R38 2.91357 -0.00004 0.00000 0.00008 0.00008 2.91365 R39 2.08832 0.00000 0.00000 -0.00000 -0.00000 2.08832 R40 2.90857 -0.00000 0.00000 -0.00006 -0.00006 2.90851 R41 2.90917 -0.00003 0.00000 -0.00014 -0.00014 2.90903 R42 2.08984 0.00000 0.00000 -0.00001 -0.00001 2.08983 R43 2.09015 0.00000 0.00000 -0.00001 -0.00001 2.09014 R44 2.90846 0.00001 0.00000 0.00001 0.00001 2.90847 R45 2.08423 0.00001 0.00000 -0.00022 -0.00022 2.08401 R46 2.08729 -0.00002 0.00000 -0.00002 -0.00002 2.08727 R47 2.90970 0.00000 0.00000 -0.00028 -0.00028 2.90942 R48 2.08781 0.00000 0.00000 -0.00001 -0.00001 2.08781 R49 2.90963 0.00000 0.00000 -0.00008 -0.00008 2.90955 R50 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 R51 2.09037 -0.00000 0.00000 -0.00002 -0.00002 2.09035 R52 2.90907 0.00002 0.00000 0.00005 0.00005 2.90912 R53 2.07963 -0.00007 0.00000 0.00022 0.00022 2.07985 R54 2.08462 0.00003 0.00000 -0.00028 -0.00028 2.08434 R55 2.90454 0.00002 0.00000 0.00021 0.00021 2.90474 R56 2.09039 -0.00001 0.00000 -0.00002 -0.00002 2.09037 R57 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 R58 2.90845 0.00002 0.00000 0.00016 0.00016 2.90861 R59 2.08842 0.00001 0.00000 -0.00003 -0.00003 2.08838 R60 2.08422 -0.00001 0.00000 0.00015 0.00015 2.08437 R61 2.09069 -0.00009 0.00000 -0.00021 -0.00021 2.09047 R62 2.90671 -0.00002 0.00000 -0.00002 -0.00002 2.90669 R63 2.91346 -0.00001 0.00000 -0.00046 -0.00046 2.91300 R64 2.08752 -0.00002 0.00000 -0.00005 -0.00005 2.08747 R65 2.91084 -0.00001 0.00000 -0.00011 -0.00011 2.91073 R66 2.90861 -0.00003 0.00000 -0.00007 -0.00007 2.90854 R67 2.90820 0.00002 0.00000 0.00018 0.00018 2.90838 R68 2.93365 0.00004 0.00000 0.00004 0.00004 2.93369 R69 2.08467 0.00001 0.00000 -0.00020 -0.00020 2.08446 R70 2.08493 0.00006 0.00000 0.00009 0.00009 2.08502 R71 2.90701 -0.00000 0.00000 -0.00000 -0.00000 2.90700 R72 2.08983 -0.00000 0.00000 0.00001 0.00001 2.08983 R73 2.09021 0.00000 0.00000 0.00001 0.00001 2.09022 R74 2.91062 -0.00001 0.00000 -0.00007 -0.00007 2.91055 R75 2.08765 -0.00000 0.00000 0.00002 0.00002 2.08767 R76 2.90849 -0.00001 0.00000 -0.00018 -0.00018 2.90830 R77 2.08965 -0.00000 0.00000 0.00001 0.00001 2.08966 R78 2.08983 -0.00000 0.00000 0.00002 0.00002 2.08985 R79 2.90873 0.00004 0.00000 0.00012 0.00012 2.90885 R80 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 R81 2.08982 -0.00000 0.00000 0.00000 0.00000 2.08982 R82 2.90872 -0.00004 0.00000 -0.00014 -0.00014 2.90859 R83 2.09077 0.00000 0.00000 0.00007 0.00007 2.09084 R84 2.08678 0.00002 0.00000 0.00002 0.00002 2.08680 R85 2.90765 0.00003 0.00000 0.00016 0.00016 2.90781 R86 2.08790 -0.00000 0.00000 0.00001 0.00001 2.08791 R87 2.90171 0.00009 0.00000 -0.00008 -0.00008 2.90163 R88 2.08392 -0.00008 0.00000 -0.00053 -0.00053 2.08339 R89 2.08263 0.00037 0.00000 0.00081 0.00081 2.08344 R90 2.08595 0.00002 0.00000 0.00014 0.00014 2.08609 R91 2.08292 -0.00001 0.00000 -0.00005 -0.00005 2.08288 R92 2.91457 0.00006 0.00000 0.00148 0.00148 2.91605 R93 2.08386 0.00005 0.00000 -0.00002 -0.00002 2.08384 R94 2.08226 -0.00001 0.00000 -0.00011 -0.00011 2.08215 R95 2.08277 0.00002 0.00000 -0.00008 -0.00008 2.08269 R96 2.08400 -0.00003 0.00000 -0.00017 -0.00017 2.08383 R97 2.91963 0.00038 0.00000 0.00135 0.00135 2.92098 R98 2.91815 0.00008 0.00000 -0.00068 -0.00068 2.91747 R99 2.91936 -0.00087 0.00000 -0.00198 -0.00198 2.91738 R100 2.08823 -0.00000 0.00000 0.00009 0.00009 2.08831 R101 2.08451 0.00063 0.00000 0.00175 0.00175 2.08625 R102 2.08636 -0.00005 0.00000 -0.00016 -0.00016 2.08620 R103 2.08829 0.00000 0.00000 -0.00014 -0.00014 2.08815 R104 2.08616 -0.00012 0.00000 -0.00001 -0.00001 2.08615 R105 2.08601 0.00011 0.00000 0.00015 0.00015 2.08616 R106 2.08716 -0.00036 0.00000 -0.00157 -0.00157 2.08558 R107 2.08624 -0.00002 0.00000 -0.00062 -0.00062 2.08562 R108 2.08819 0.00005 0.00000 0.00006 0.00006 2.08825 R109 2.68623 0.00007 0.00000 -0.00059 -0.00055 2.68567 R110 2.69052 -0.00010 0.00000 0.00014 0.00028 2.69080 R111 2.09677 -0.00005 0.00000 0.00021 0.00021 2.09698 R112 2.89962 -0.00005 0.00000 -0.00184 -0.00173 2.89789 R113 2.07522 0.00002 0.00000 -0.00017 -0.00017 2.07505 R114 2.09024 0.00000 0.00000 0.00009 0.00009 2.09033 R115 2.07704 -0.00001 0.00000 -0.00048 -0.00048 2.07656 R116 2.91962 0.00002 0.00000 0.00191 0.00177 2.92139 R117 2.08181 0.00002 0.00000 0.00003 0.00003 2.08184 R118 2.08320 0.00004 0.00000 0.00015 0.00015 2.08335 R119 2.93302 -0.00003 0.00000 0.00023 0.00009 2.93311 R120 2.08206 0.00002 0.00000 0.00008 0.00008 2.08213 R121 2.08164 0.00003 0.00000 0.00002 0.00002 2.08167 A1 1.86184 0.00014 0.00000 -0.00277 -0.00283 1.85901 A2 1.68747 0.00067 0.00000 0.00388 0.00390 1.69137 A3 1.78131 -0.00051 0.00000 -0.00315 -0.00307 1.77824 A4 2.03794 -0.00101 0.00000 -0.00288 -0.00290 2.03504 A5 2.03087 0.00059 0.00000 0.00350 0.00350 2.03437 A6 1.99876 0.00021 0.00000 0.00075 0.00074 1.99951 A7 2.45117 -0.00012 0.00000 0.00413 0.00414 2.45531 A8 2.30993 0.00017 0.00000 0.00176 0.00174 2.31167 A9 1.55560 0.00016 0.00000 0.00051 0.00055 1.55614 A10 1.67815 -0.00054 0.00000 0.00322 0.00326 1.68141 A11 1.62982 0.00004 0.00000 -0.00923 -0.00923 1.62059 A12 1.55204 0.00007 0.00000 0.00446 0.00448 1.55652 A13 1.93907 -0.00046 0.00000 -0.02225 -0.02226 1.91681 A14 2.43273 -0.00001 0.00000 0.00072 0.00070 2.43343 A15 1.57519 0.00052 0.00000 0.00531 0.00536 1.58055 A16 1.46856 -0.00026 0.00000 -0.00160 -0.00161 1.46695 A17 1.90075 0.00050 0.00000 0.02259 0.02259 1.92334 A18 2.17097 -0.00006 0.00000 0.00291 0.00279 2.17376 A19 1.61890 -0.00003 0.00000 -0.00445 -0.00459 1.61431 A20 2.45302 0.00010 0.00000 0.00875 0.00867 2.46168 A21 1.84979 -0.00007 0.00000 -0.00003 -0.00003 1.84976 A22 1.80925 0.00025 0.00000 0.00494 0.00492 1.81417 A23 1.60706 -0.00016 0.00000 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-0.00001 0.00000 0.00066 0.00066 -1.05919 D312 1.05189 0.00001 0.00000 0.00003 0.00003 1.05191 D313 -3.14074 0.00001 0.00000 0.00012 0.00012 -3.14062 D314 -1.04142 0.00001 0.00000 0.00014 0.00014 -1.04128 D315 -3.11555 -0.00000 0.00000 -0.00008 -0.00008 -3.11563 D316 -1.02499 0.00000 0.00000 0.00001 0.00001 -1.02498 D317 1.07433 0.00000 0.00000 0.00003 0.00003 1.07436 D318 -1.05923 -0.00000 0.00000 -0.00001 -0.00001 -1.05924 D319 1.03133 0.00000 0.00000 0.00008 0.00008 1.03142 D320 3.13065 0.00000 0.00000 0.00011 0.00011 3.13076 D321 1.06541 -0.00001 0.00000 -0.00026 -0.00026 1.06514 D322 3.12351 -0.00001 0.00000 -0.00029 -0.00029 3.12322 D323 -1.04567 -0.00001 0.00000 -0.00009 -0.00009 -1.04576 D324 -3.12691 0.00000 0.00000 0.00001 0.00001 -3.12690 D325 -1.06881 -0.00000 0.00000 -0.00002 -0.00002 -1.06883 D326 1.04520 0.00000 0.00000 0.00018 0.00018 1.04538 D327 -1.02804 0.00000 0.00000 0.00006 0.00006 -1.02797 D328 1.03007 -0.00000 0.00000 0.00003 0.00003 1.03010 D329 -3.13911 0.00000 0.00000 0.00023 0.00023 -3.13888 D330 -1.05072 -0.00001 0.00000 -0.00022 -0.00022 -1.05094 D331 1.04262 0.00000 0.00000 -0.00033 -0.00033 1.04229 D332 3.13183 -0.00000 0.00000 -0.00022 -0.00022 3.13162 D333 3.12187 -0.00000 0.00000 -0.00003 -0.00003 3.12184 D334 -1.06798 0.00000 0.00000 -0.00014 -0.00014 -1.06811 D335 1.02124 -0.00000 0.00000 -0.00002 -0.00002 1.02122 D336 1.06442 -0.00000 0.00000 0.00003 0.00003 1.06445 D337 -3.12543 0.00000 0.00000 -0.00007 -0.00007 -3.12550 D338 -1.03621 -0.00000 0.00000 0.00004 0.00004 -1.03617 D339 1.05138 -0.00002 0.00000 0.00005 0.00005 1.05142 D340 -1.03896 -0.00001 0.00000 0.00009 0.00009 -1.03886 D341 -3.13105 -0.00001 0.00000 -0.00004 -0.00004 -3.13109 D342 -3.12102 -0.00001 0.00000 -0.00002 -0.00002 -3.12104 D343 1.07183 -0.00000 0.00000 0.00002 0.00002 1.07186 D344 -1.02026 -0.00000 0.00000 -0.00011 -0.00011 -1.02036 D345 -1.06391 -0.00001 0.00000 0.00012 0.00012 -1.06379 D346 3.12894 -0.00000 0.00000 0.00017 0.00017 3.12911 D347 1.03685 -0.00000 0.00000 0.00004 0.00004 1.03689 D348 -1.04844 0.00002 0.00000 0.00030 0.00030 -1.04814 D349 1.04379 0.00002 0.00000 0.00011 0.00011 1.04391 D350 3.14063 0.00001 0.00000 0.00025 0.00025 3.14088 D351 3.12202 0.00000 0.00000 0.00006 0.00006 3.12208 D352 -1.06893 -0.00000 0.00000 -0.00012 -0.00012 -1.06906 D353 1.02790 -0.00001 0.00000 0.00001 0.00001 1.02792 D354 1.05811 0.00001 0.00000 0.00031 0.00031 1.05842 D355 -3.13285 0.00001 0.00000 0.00012 0.00012 -3.13272 D356 -1.03601 0.00001 0.00000 0.00026 0.00026 -1.03575 D357 0.59043 0.00001 0.00000 0.00190 0.00190 0.59233 D358 -1.46982 0.00007 0.00000 0.00349 0.00349 -1.46633 D359 2.70328 0.00007 0.00000 0.00339 0.00339 2.70667 D360 2.71545 -0.00006 0.00000 -0.00207 -0.00207 2.71338 D361 0.65520 -0.00001 0.00000 -0.00048 -0.00048 0.65472 D362 -1.45488 -0.00001 0.00000 -0.00058 -0.00058 -1.45546 D363 -1.42927 -0.00015 0.00000 -0.00361 -0.00361 -1.43288 D364 2.79366 -0.00009 0.00000 -0.00202 -0.00202 2.79164 D365 0.68358 -0.00009 0.00000 -0.00213 -0.00213 0.68146 D366 -0.43000 0.00004 0.00000 0.01838 0.01838 -0.41162 D367 -2.55716 0.00005 0.00000 0.01986 0.01987 -2.53729 D368 1.60261 0.00003 0.00000 0.02057 0.02056 1.62317 D369 1.63866 0.00002 0.00000 0.01969 0.01969 1.65834 D370 -0.48850 0.00002 0.00000 0.02117 0.02117 -0.46733 D371 -2.61192 0.00000 0.00000 0.02188 0.02187 -2.59005 D372 -2.54903 0.00010 0.00000 0.02061 0.02062 -2.52841 D373 1.60699 0.00011 0.00000 0.02210 0.02211 1.62910 D374 -0.51642 0.00008 0.00000 0.02280 0.02280 -0.49362 D375 3.12577 0.00013 0.00000 0.01854 0.01842 -3.13900 D376 -1.06288 0.00013 0.00000 0.01851 0.01838 -1.04449 D377 1.03315 0.00004 0.00000 0.01562 0.01549 1.04864 D378 1.04669 -0.00036 0.00000 0.00354 0.00362 1.05030 D379 3.14123 -0.00036 0.00000 0.00350 0.00358 -3.13838 D380 -1.04593 -0.00045 0.00000 0.00061 0.00069 -1.04524 D381 -1.06649 0.00043 0.00000 0.01330 0.01336 -1.05313 D382 1.02806 0.00042 0.00000 0.01327 0.01332 1.04138 D383 3.12408 0.00034 0.00000 0.01038 0.01043 3.13451 D384 -3.13462 0.00004 0.00000 -0.00204 -0.00203 -3.13664 D385 -1.04125 0.00001 0.00000 -0.00218 -0.00217 -1.04342 D386 1.05462 0.00001 0.00000 -0.00147 -0.00146 1.05317 D387 -1.05759 -0.00003 0.00000 0.00385 0.00380 -1.05379 D388 1.03577 -0.00006 0.00000 0.00371 0.00366 1.03943 D389 3.13164 -0.00006 0.00000 0.00442 0.00437 3.13602 D390 1.04979 0.00006 0.00000 -0.00070 -0.00067 1.04911 D391 -3.14004 0.00002 0.00000 -0.00084 -0.00081 -3.14085 D392 -1.04416 0.00003 0.00000 -0.00013 -0.00010 -1.04426 D393 -1.05352 -0.00010 0.00000 -0.00808 -0.00807 -1.06159 D394 1.04138 -0.00005 0.00000 -0.00584 -0.00583 1.03555 D395 3.13563 -0.00011 0.00000 -0.00683 -0.00683 3.12880 D396 -3.14041 0.00033 0.00000 0.00269 0.00261 -3.13780 D397 -1.04551 0.00038 0.00000 0.00493 0.00486 -1.04065 D398 1.04874 0.00032 0.00000 0.00393 0.00386 1.05260 D399 1.04326 -0.00029 0.00000 -0.00601 -0.00594 1.03732 D400 3.13817 -0.00024 0.00000 -0.00377 -0.00370 3.13446 D401 -1.05077 -0.00029 0.00000 -0.00476 -0.00470 -1.05547 D402 -1.53363 -0.00007 0.00000 -0.06734 -0.06779 -1.60142 D403 2.67155 -0.00003 0.00000 -0.06459 -0.06526 2.60630 D404 0.53419 -0.00005 0.00000 -0.06652 -0.06697 0.46722 D405 1.33932 -0.00006 0.00000 -0.01091 -0.01066 1.32866 D406 -0.73868 -0.00002 0.00000 -0.00817 -0.00813 -0.74681 D407 -2.87605 -0.00003 0.00000 -0.01009 -0.00984 -2.88589 D408 1.44593 0.00004 0.00000 0.05673 0.05613 1.50205 D409 -0.60692 0.00009 0.00000 0.05850 0.05794 -0.54898 D410 -2.74636 0.00003 0.00000 0.05623 0.05546 -2.69090 D411 -1.43984 -0.00002 0.00000 -0.00443 -0.00414 -1.44399 D412 2.79049 0.00002 0.00000 -0.00265 -0.00233 2.78817 D413 0.65106 -0.00003 0.00000 -0.00492 -0.00481 0.64625 D414 2.64317 -0.00004 0.00000 0.01771 0.01777 2.66094 D415 -1.54520 -0.00002 0.00000 0.01867 0.01872 -1.52649 D416 0.51480 -0.00005 0.00000 0.01636 0.01639 0.53119 D417 0.58399 -0.00001 0.00000 0.01988 0.01986 0.60385 D418 2.67880 0.00001 0.00000 0.02083 0.02081 2.69961 D419 -1.54438 -0.00002 0.00000 0.01853 0.01848 -1.52590 D420 -1.58874 -0.00002 0.00000 0.01901 0.01898 -1.56975 D421 0.50607 0.00000 0.00000 0.01996 0.01993 0.52601 D422 2.56608 -0.00003 0.00000 0.01766 0.01761 2.58369 D423 -0.29658 0.00004 0.00000 0.01491 0.01474 -0.28184 D424 -2.40466 0.00003 0.00000 0.01587 0.01585 -2.38881 D425 1.78856 0.00002 0.00000 0.01577 0.01571 1.80428 D426 1.77224 -0.00005 0.00000 0.01294 0.01281 1.78504 D427 -0.33584 -0.00006 0.00000 0.01390 0.01391 -0.32192 D428 -2.42581 -0.00006 0.00000 0.01380 0.01378 -2.41203 D429 -2.36025 0.00002 0.00000 0.01338 0.01321 -2.34704 D430 1.81486 0.00001 0.00000 0.01434 0.01431 1.82917 D431 -0.27511 0.00000 0.00000 0.01424 0.01418 -0.26093 D432 -0.12876 -0.00001 0.00000 -0.01840 -0.01832 -0.14708 D433 1.96384 0.00002 0.00000 -0.01956 -0.01957 1.94427 D434 -2.21736 0.00002 0.00000 -0.01984 -0.01981 -2.23717 D435 -2.24622 -0.00002 0.00000 -0.02014 -0.02009 -2.26631 D436 -0.15363 0.00002 0.00000 -0.02130 -0.02134 -0.17497 D437 1.94836 0.00002 0.00000 -0.02158 -0.02158 1.92678 D438 1.92362 -0.00004 0.00000 -0.02145 -0.02140 1.90223 D439 -2.26697 0.00000 0.00000 -0.02262 -0.02265 -2.28962 D440 -0.16498 0.00000 0.00000 -0.02289 -0.02289 -0.18787 Item Value Threshold Converged? Maximum Force 0.002038 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.471300 0.001800 NO RMS Displacement 0.060710 0.001200 NO Predicted change in Energy=-2.423982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.461432 1.143966 0.659856 2 1 0 0.881717 0.022461 0.034828 3 8 0 -0.791593 0.984229 0.893072 4 3 0 -2.112626 -0.271704 0.193327 5 8 0 -0.657542 -1.343373 -0.550321 6 6 0 0.535127 -1.334408 -0.119382 7 8 0 -3.522852 -1.546564 -0.809471 8 8 0 -2.683059 -1.037886 2.012518 9 6 0 -4.825025 -1.767788 -0.264969 10 1 0 -5.571617 -1.177466 -0.829976 11 1 0 -4.804438 -1.406340 0.773263 12 6 0 -3.197346 -2.629558 -1.674715 13 1 0 -3.662027 -2.472917 -2.671328 14 1 0 -2.103701 -2.639673 -1.774347 15 6 0 -2.315203 -0.305260 3.187576 16 1 0 -2.055685 0.713403 2.869599 17 1 0 -3.171104 -0.281448 3.892495 18 6 0 -2.282141 -2.414712 2.141747 19 1 0 -1.644499 -2.653470 1.276005 20 1 0 -3.178824 -3.058304 2.108374 21 6 0 1.368588 1.049691 1.823377 22 6 0 2.073144 0.874724 2.798408 23 6 0 0.512455 3.619189 0.265017 24 1 0 1.115321 3.756767 1.181483 25 1 0 -0.548853 3.626945 0.564599 26 6 0 0.841979 2.245165 -0.368397 27 6 0 0.799809 4.754887 -0.731710 28 1 0 0.555763 5.724451 -0.260952 29 6 0 2.288968 4.728364 -1.119759 30 1 0 2.915968 4.886742 -0.222661 31 1 0 2.513879 5.550187 -1.825005 32 6 0 2.330510 2.240296 -0.761307 33 1 0 2.595453 1.269820 -1.213167 34 1 0 2.957790 2.358514 0.140102 35 6 0 2.625497 3.371378 -1.763305 36 1 0 3.695642 3.345585 -2.036709 37 6 0 1.764927 3.174820 -3.024797 38 1 0 1.985523 3.969175 -3.762215 39 1 0 2.011494 2.208252 -3.502869 40 6 0 -0.018814 2.077433 -1.636528 41 1 0 -1.081091 2.078988 -1.348602 42 1 0 0.186153 1.094730 -2.093539 43 6 0 -0.062005 4.560028 -1.992281 44 1 0 -1.134831 4.592123 -1.724633 45 1 0 0.121405 5.382561 -2.708763 46 6 0 0.274812 3.204728 -2.639396 47 1 0 -0.345543 3.061438 -3.542683 48 6 0 3.048229 -1.615726 -0.315023 49 1 0 3.209986 -0.525932 -0.262118 50 1 0 3.057639 -1.989270 0.726189 51 6 0 4.176842 -2.278229 -1.123261 52 1 0 5.149539 -2.041284 -0.656408 53 6 0 1.679386 -1.914916 -0.957635 54 6 0 1.668603 -1.407518 -2.410595 55 1 0 1.798502 -0.312203 -2.422114 56 1 0 0.686099 -1.620913 -2.865041 57 6 0 4.152116 -1.742072 -2.567012 58 1 0 4.975234 -2.191950 -3.152743 59 1 0 4.312815 -0.647709 -2.565939 60 6 0 2.796173 -2.072701 -3.218396 61 1 0 2.779467 -1.688783 -4.254153 62 6 0 2.589283 -3.597703 -3.228994 63 1 0 1.624108 -3.844238 -3.709043 64 1 0 3.383991 -4.086022 -3.823132 65 6 0 3.967993 -3.803055 -1.138138 66 1 0 4.000946 -4.198658 -0.105970 67 1 0 4.782961 -4.293811 -1.702027 68 6 0 1.483076 -3.454727 -0.980429 69 1 0 1.471432 -3.840776 0.056396 70 1 0 0.500207 -3.686698 -1.427205 71 6 0 2.609295 -4.128124 -1.784109 72 1 0 2.450768 -5.221562 -1.786880 73 1 0 0.690742 -1.543765 0.973778 74 6 0 -1.132419 -1.071710 3.768899 75 6 0 -1.530946 -2.525920 3.478842 76 6 0 -5.099598 -3.287862 -0.385691 77 6 0 -3.791952 -3.852541 -0.979306 78 1 0 -5.948018 -3.474739 -1.064847 79 1 0 -5.346957 -3.743019 0.586763 80 1 0 -3.960093 -4.698806 -1.665031 81 1 0 -3.111586 -4.187667 -0.178824 82 1 0 -0.973582 -0.869877 4.841049 83 1 0 -0.216954 -0.795076 3.220337 84 1 0 -2.201244 -2.903891 4.270335 85 1 0 -0.666585 -3.206727 3.413634 86 6 0 2.923445 0.600864 3.969218 87 6 0 3.180778 -0.921354 4.045841 88 1 0 3.815802 -1.157627 4.918846 89 1 0 2.229564 -1.472835 4.145203 90 1 0 3.691466 -1.279415 3.134944 91 6 0 4.262008 1.356658 3.825962 92 1 0 4.909674 1.153426 4.697885 93 1 0 4.796271 1.038480 2.913813 94 1 0 4.093655 2.445943 3.764221 95 6 0 2.200429 1.067318 5.251020 96 1 0 2.001964 2.152464 5.217851 97 1 0 1.236028 0.543807 5.369064 98 1 0 2.824666 0.854350 6.137649 99 8 0 -3.386608 1.225764 -0.373431 100 6 0 -4.031548 1.433138 -1.622772 101 1 0 -3.399470 2.082981 -2.262740 102 6 0 -3.559709 2.426531 0.372030 103 1 0 -2.788693 3.159475 0.068872 104 1 0 -3.409821 2.187217 1.433995 105 6 0 -5.347418 2.131286 -1.258498 106 1 0 -5.719050 2.771724 -2.074213 107 1 0 -6.122700 1.379144 -1.037942 108 6 0 -4.979727 2.927533 0.022091 109 1 0 -4.981839 4.016031 -0.148702 110 1 0 -5.691442 2.717594 0.836244 111 1 0 -4.144587 0.453164 -2.105088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713294 0.0613614 0.0545059 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6631.2055278287 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6630.9437648737 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70977 LenP2D= 175296. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999976 -0.002948 0.002481 -0.005697 Ang= -0.79 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105672675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 5915. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 5934 5156. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 5915. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3271 1613. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -1945.79203441 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70977 LenP2D= 175296. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000022407 -0.000410754 0.000002663 2 1 0.000004428 0.000224587 -0.000038290 3 8 0.000105188 0.000011345 0.000056222 4 3 0.000006093 0.000083326 0.000037268 5 8 0.000059775 0.000064942 -0.000082842 6 6 -0.000035648 -0.000370991 0.000094238 7 8 0.000034979 0.000011289 -0.000037342 8 8 0.000083915 -0.000031245 0.000029280 9 6 0.000048564 -0.000039902 -0.000038439 10 1 0.000025852 0.000040337 0.000042843 11 1 -0.000038755 -0.000021160 -0.000028411 12 6 -0.000052830 0.000002843 0.000038040 13 1 -0.000000707 0.000006479 0.000012389 14 1 0.000007608 -0.000013064 -0.000012851 15 6 -0.000059923 -0.000046015 0.000031460 16 1 -0.000007443 0.000062029 -0.000028983 17 1 0.000012204 0.000006340 -0.000000971 18 6 -0.000008441 -0.000027246 0.000008490 19 1 -0.000038929 0.000019312 -0.000025633 20 1 -0.000017767 -0.000010358 -0.000018779 21 6 -0.000016417 0.000121683 -0.000040741 22 6 0.000205903 0.000470004 0.000234512 23 6 0.000007592 0.000001867 0.000004973 24 1 0.000003139 0.000002987 -0.000001876 25 1 0.000006277 -0.000000015 0.000005820 26 6 -0.000049063 0.000030019 0.000024578 27 6 0.000006240 -0.000000660 -0.000000523 28 1 0.000001787 0.000001098 -0.000000132 29 6 0.000003037 0.000001349 -0.000000603 30 1 0.000001093 -0.000000139 0.000001585 31 1 0.000001592 0.000001334 0.000000977 32 6 -0.000013538 0.000013889 0.000015323 33 1 -0.000000546 -0.000003254 -0.000001829 34 1 0.000003714 -0.000010458 0.000000128 35 6 0.000008860 -0.000008533 -0.000005137 36 1 0.000000237 0.000002985 0.000001252 37 6 -0.000003081 0.000002772 -0.000002323 38 1 0.000001841 0.000002790 -0.000000228 39 1 0.000003021 0.000000756 0.000000381 40 6 -0.000007843 0.000003584 -0.000010840 41 1 -0.000049123 0.000000311 0.000002656 42 1 0.000026131 0.000010912 0.000001396 43 6 -0.000000749 0.000001999 0.000004858 44 1 0.000001226 -0.000000336 0.000004401 45 1 0.000002697 0.000000828 0.000001128 46 6 -0.000003963 -0.000001375 0.000003514 47 1 0.000004479 -0.000000177 0.000000068 48 6 0.000004580 0.000019489 -0.000031978 49 1 -0.000015072 -0.000007104 0.000003381 50 1 0.000001589 -0.000013030 -0.000003446 51 6 0.000004236 -0.000013886 0.000009361 52 1 0.000002640 0.000000839 0.000001265 53 6 -0.000017031 0.000031856 -0.000013753 54 6 0.000001437 -0.000015352 0.000005973 55 1 -0.000001736 0.000005115 0.000003924 56 1 0.000003026 -0.000008648 -0.000019346 57 6 0.000001397 0.000011914 0.000002845 58 1 0.000000103 0.000001349 0.000001533 59 1 -0.000000378 0.000002400 -0.000001780 60 6 0.000000784 0.000002721 -0.000002676 61 1 0.000001675 0.000000931 -0.000000187 62 6 -0.000003172 0.000013886 -0.000003620 63 1 -0.000000742 0.000001586 -0.000000887 64 1 0.000001411 0.000001925 -0.000002818 65 6 -0.000000345 -0.000000114 -0.000001253 66 1 -0.000000569 0.000000934 -0.000001551 67 1 -0.000000529 0.000003006 -0.000000972 68 6 -0.000010015 -0.000004346 0.000007432 69 1 -0.000000520 0.000000320 0.000002277 70 1 0.000007105 -0.000000464 0.000000253 71 6 -0.000004499 -0.000006888 -0.000002528 72 1 -0.000000674 0.000001764 -0.000001042 73 1 -0.000015379 0.000052517 0.000016157 74 6 0.000021950 -0.000021501 0.000014357 75 6 -0.000046979 -0.000008787 -0.000021831 76 6 -0.000052535 0.000031371 0.000109623 77 6 0.000044415 -0.000059107 -0.000061171 78 1 -0.000041963 0.000035582 -0.000073034 79 1 0.000053737 -0.000002931 0.000003176 80 1 -0.000009729 -0.000020299 0.000014987 81 1 0.000001693 0.000046329 0.000008542 82 1 0.000027238 -0.000016365 -0.000069895 83 1 -0.000124192 0.000055154 0.000005750 84 1 0.000030401 0.000027318 0.000003585 85 1 0.000030500 -0.000031583 0.000023745 86 6 -0.000364790 -0.000618212 -0.000454284 87 6 0.000240871 -0.000205681 0.000241355 88 1 -0.000016027 -0.000037836 -0.000012971 89 1 0.000118371 -0.000062978 -0.000009589 90 1 0.000002522 -0.000018900 -0.000007517 91 6 0.000205438 0.000531278 0.000398387 92 1 -0.000011936 0.000028216 -0.000009394 93 1 0.000068554 -0.000002828 0.000032052 94 1 -0.000057790 0.000085984 -0.000006196 95 6 -0.000229471 0.000169647 -0.000232958 96 1 -0.000042434 -0.000130146 0.000000805 97 1 -0.000073681 0.000045865 -0.000071780 98 1 -0.000076025 -0.000036594 -0.000043055 99 8 0.000370572 0.000015158 0.000069098 100 6 -0.000009701 0.000114041 -0.000002086 101 1 0.000051785 0.000015438 0.000029884 102 6 -0.000230805 0.000026843 0.000024100 103 1 -0.000051241 -0.000049538 0.000009165 104 1 -0.000050554 0.000015252 -0.000026872 105 6 0.000021432 -0.000152903 -0.000112527 106 1 0.000051295 -0.000102141 -0.000021777 107 1 -0.000014003 -0.000004829 0.000004588 108 6 0.000002818 -0.000005809 0.000050460 109 1 -0.000060702 -0.000012178 0.000050696 110 1 0.000038895 0.000043685 -0.000040220 111 1 -0.000027553 0.000022950 -0.000067433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618212 RMS 0.000090788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837174 RMS 0.000062765 Search for a saddle point. Step number 28 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02050 -0.00016 0.00030 0.00051 0.00068 Eigenvalues --- 0.00076 0.00116 0.00162 0.00236 0.00268 Eigenvalues --- 0.00325 0.00370 0.00388 0.00409 0.00425 Eigenvalues --- 0.00433 0.00501 0.00539 0.00587 0.00632 Eigenvalues --- 0.00644 0.00767 0.00847 0.00881 0.00896 Eigenvalues --- 0.00908 0.00923 0.00941 0.00983 0.01017 Eigenvalues --- 0.01037 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01127 0.01289 0.01418 0.01503 0.01654 Eigenvalues --- 0.01960 0.02032 0.02077 0.02103 0.02129 Eigenvalues --- 0.02155 0.02160 0.02177 0.02279 0.02427 Eigenvalues --- 0.02551 0.02802 0.02901 0.03157 0.03158 Eigenvalues --- 0.03238 0.03313 0.03350 0.03425 0.03439 Eigenvalues --- 0.03588 0.03646 0.03670 0.03815 0.03824 Eigenvalues --- 0.03837 0.03846 0.03852 0.03863 0.03883 Eigenvalues --- 0.03896 0.03925 0.03965 0.03969 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04151 Eigenvalues --- 0.04177 0.04202 0.04221 0.04364 0.04405 Eigenvalues --- 0.04448 0.04478 0.04503 0.04510 0.04518 Eigenvalues --- 0.04519 0.04549 0.04610 0.04616 0.04628 Eigenvalues --- 0.04629 0.04638 0.04653 0.04718 0.04925 Eigenvalues --- 0.05052 0.05077 0.05110 0.05137 0.05164 Eigenvalues --- 0.05177 0.05231 0.05271 0.05324 0.05406 Eigenvalues --- 0.05442 0.05617 0.05626 0.05804 0.05831 Eigenvalues --- 0.05896 0.05985 0.05997 0.06008 0.06011 Eigenvalues --- 0.06061 0.06067 0.06092 0.06125 0.06208 Eigenvalues --- 0.06256 0.06269 0.06295 0.06396 0.06678 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07079 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07652 0.07711 0.07723 0.07741 0.07752 Eigenvalues --- 0.07785 0.07875 0.07901 0.07940 0.07973 Eigenvalues --- 0.07980 0.08055 0.08094 0.08135 0.08147 Eigenvalues --- 0.08162 0.08233 0.08250 0.08289 0.08317 Eigenvalues --- 0.08391 0.08494 0.08674 0.08771 0.08923 Eigenvalues --- 0.09015 0.09024 0.09165 0.09299 0.09382 Eigenvalues --- 0.09398 0.09858 0.09883 0.10023 0.10089 Eigenvalues --- 0.10181 0.10284 0.10442 0.11224 0.11537 Eigenvalues --- 0.12125 0.12127 0.12283 0.12685 0.14061 Eigenvalues --- 0.14295 0.14864 0.14874 0.15502 0.16025 Eigenvalues --- 0.17056 0.17249 0.17367 0.17454 0.17595 Eigenvalues --- 0.17749 0.18288 0.18914 0.19590 0.20670 Eigenvalues --- 0.20795 0.20919 0.20966 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22499 Eigenvalues --- 0.22670 0.22761 0.22895 0.23204 0.23261 Eigenvalues --- 0.24207 0.24355 0.24433 0.24477 0.24525 Eigenvalues --- 0.24564 0.24587 0.24651 0.24836 0.24929 Eigenvalues --- 0.26076 0.26800 0.26847 0.26902 0.26957 Eigenvalues --- 0.27123 0.27155 0.27592 0.27602 0.27778 Eigenvalues --- 0.27914 0.27990 0.28140 0.28218 0.28857 Eigenvalues --- 0.29220 0.29314 0.29824 0.30071 0.30302 Eigenvalues --- 0.30486 0.30742 0.30830 0.31202 0.31319 Eigenvalues --- 0.32019 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32489 Eigenvalues --- 0.32513 0.32540 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33028 Eigenvalues --- 0.33036 0.33052 0.33075 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33218 0.33268 Eigenvalues --- 0.33376 0.33384 0.33411 0.33427 0.33445 Eigenvalues --- 0.33483 0.33500 0.33509 0.33550 0.33720 Eigenvalues --- 0.33763 0.33783 0.33812 0.33818 0.33866 Eigenvalues --- 0.33869 0.33911 0.33936 0.34011 0.34095 Eigenvalues --- 0.34310 0.34496 0.34721 0.34834 0.35104 Eigenvalues --- 0.35191 0.35328 0.35408 0.35664 0.51576 Eigenvalues --- 0.62410 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56238 0.55475 -0.12253 -0.12128 -0.11894 D73 D66 D75 D63 D23 1 0.11735 0.11649 -0.11563 0.11416 -0.11281 RFO step: Lambda0=2.615677131D-06 Lambda=-2.37397708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05054763 RMS(Int)= 0.00153614 Iteration 2 RMS(Cart)= 0.00239168 RMS(Int)= 0.00020652 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00020651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55293 -0.00001 0.00000 -0.01790 -0.01788 2.53505 R2 2.42738 -0.00009 0.00000 0.00248 0.00246 2.42984 R3 2.79373 -0.00003 0.00000 0.00128 0.00128 2.79501 R4 2.93654 -0.00002 0.00000 0.00008 0.00008 2.93662 R5 2.66243 -0.00022 0.00000 0.01459 0.01463 2.67706 R6 3.68963 -0.00001 0.00000 -0.00039 -0.00042 3.68922 R7 3.69283 -0.00003 0.00000 0.00293 0.00300 3.69584 R8 4.06164 0.00000 0.00000 -0.01333 -0.01353 4.04811 R9 3.88286 0.00006 0.00000 -0.00309 -0.00309 3.87977 R10 3.86663 -0.00003 0.00000 -0.00819 -0.00819 3.85844 R11 2.39649 -0.00013 0.00000 -0.00301 -0.00300 2.39348 R12 4.33815 -0.00002 0.00000 0.01693 0.01714 4.35529 R13 2.89627 -0.00003 0.00000 -0.00106 -0.00106 2.89521 R14 2.12377 -0.00001 0.00000 -0.00015 -0.00015 2.12362 R15 2.69978 0.00000 0.00000 -0.00549 -0.00566 2.69412 R16 2.69077 0.00000 0.00000 -0.00197 -0.00205 2.68872 R17 2.70754 -0.00000 0.00000 -0.00117 -0.00117 2.70637 R18 2.72087 -0.00002 0.00000 -0.00026 -0.00026 2.72060 R19 2.09164 -0.00002 0.00000 0.00126 0.00126 2.09290 R20 2.07783 0.00003 0.00000 -0.00083 -0.00083 2.07701 R21 2.92791 0.00006 0.00000 0.00262 0.00234 2.93025 R22 2.09896 0.00001 0.00000 0.00000 0.00000 2.09896 R23 2.07534 -0.00001 0.00000 -0.00032 -0.00026 2.07508 R24 2.88630 -0.00002 0.00000 0.00312 0.00342 2.88972 R25 2.07537 -0.00007 0.00000 -0.00031 -0.00031 2.07507 R26 2.09584 -0.00001 0.00000 0.00010 0.00010 2.09594 R27 2.88105 -0.00002 0.00000 -0.00006 -0.00005 2.88100 R28 2.08136 -0.00004 0.00000 -0.00037 -0.00037 2.08099 R29 2.08673 0.00001 0.00000 -0.00029 -0.00029 2.08643 R30 2.90581 -0.00000 0.00000 0.00102 0.00102 2.90683 R31 2.29716 -0.00004 0.00000 -0.00004 -0.00005 2.29712 R32 2.78298 -0.00005 0.00000 -0.00038 -0.00038 2.78259 R33 2.08922 0.00000 0.00000 0.00014 0.00014 2.08937 R34 2.08400 -0.00001 0.00000 -0.00009 -0.00009 2.08391 R35 2.92617 -0.00001 0.00000 -0.00050 -0.00050 2.92567 R36 2.90665 0.00000 0.00000 0.00008 0.00008 2.90672 R37 2.90927 -0.00000 0.00000 -0.00012 -0.00012 2.90915 R38 2.91365 0.00001 0.00000 0.00027 0.00027 2.91391 R39 2.08832 -0.00000 0.00000 0.00004 0.00004 2.08836 R40 2.90851 -0.00000 0.00000 0.00002 0.00002 2.90853 R41 2.90903 0.00002 0.00000 0.00009 0.00009 2.90912 R42 2.08983 -0.00000 0.00000 0.00002 0.00002 2.08985 R43 2.09014 0.00000 0.00000 0.00003 0.00003 2.09016 R44 2.90847 -0.00001 0.00000 -0.00002 -0.00002 2.90845 R45 2.08401 -0.00000 0.00000 0.00008 0.00008 2.08409 R46 2.08727 0.00000 0.00000 0.00011 0.00011 2.08738 R47 2.90942 -0.00000 0.00000 -0.00002 -0.00002 2.90940 R48 2.08781 -0.00000 0.00000 0.00003 0.00003 2.08784 R49 2.90955 0.00000 0.00000 -0.00001 -0.00001 2.90954 R50 2.09022 -0.00000 0.00000 0.00003 0.00003 2.09025 R51 2.09035 0.00000 0.00000 0.00003 0.00003 2.09038 R52 2.90912 -0.00000 0.00000 -0.00001 -0.00001 2.90911 R53 2.07985 0.00005 0.00000 0.00016 0.00016 2.08001 R54 2.08434 0.00002 0.00000 0.00018 0.00018 2.08452 R55 2.90474 0.00000 0.00000 0.00016 0.00016 2.90491 R56 2.09037 -0.00000 0.00000 0.00004 0.00004 2.09041 R57 2.09030 -0.00000 0.00000 0.00004 0.00004 2.09035 R58 2.90861 -0.00000 0.00000 0.00001 0.00001 2.90862 R59 2.08838 -0.00000 0.00000 0.00004 0.00004 2.08843 R60 2.08437 0.00001 0.00000 -0.00004 -0.00004 2.08433 R61 2.09047 -0.00000 0.00000 -0.00012 -0.00012 2.09035 R62 2.90669 0.00001 0.00000 0.00012 0.00012 2.90682 R63 2.91300 0.00000 0.00000 0.00021 0.00021 2.91321 R64 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08746 R65 2.91073 -0.00000 0.00000 -0.00002 -0.00002 2.91071 R66 2.90854 0.00000 0.00000 0.00004 0.00004 2.90858 R67 2.90838 -0.00000 0.00000 -0.00005 -0.00005 2.90833 R68 2.93369 -0.00001 0.00000 0.00029 0.00029 2.93398 R69 2.08446 -0.00000 0.00000 -0.00007 -0.00007 2.08440 R70 2.08502 -0.00001 0.00000 -0.00005 -0.00005 2.08497 R71 2.90700 0.00000 0.00000 0.00007 0.00007 2.90707 R72 2.08983 0.00000 0.00000 -0.00001 -0.00001 2.08983 R73 2.09022 -0.00000 0.00000 -0.00002 -0.00002 2.09021 R74 2.91055 -0.00001 0.00000 -0.00001 -0.00001 2.91053 R75 2.08767 0.00000 0.00000 -0.00002 -0.00002 2.08765 R76 2.90830 0.00000 0.00000 0.00007 0.00007 2.90837 R77 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08965 R78 2.08985 0.00000 0.00000 -0.00002 -0.00002 2.08983 R79 2.90885 -0.00001 0.00000 -0.00010 -0.00010 2.90875 R80 2.08980 -0.00000 0.00000 -0.00001 -0.00001 2.08979 R81 2.08982 0.00000 0.00000 -0.00001 -0.00001 2.08981 R82 2.90859 0.00001 0.00000 0.00005 0.00005 2.90864 R83 2.09084 -0.00000 0.00000 -0.00007 -0.00007 2.09077 R84 2.08680 -0.00001 0.00000 -0.00002 -0.00002 2.08678 R85 2.90781 -0.00001 0.00000 -0.00015 -0.00015 2.90766 R86 2.08791 0.00000 0.00000 -0.00001 -0.00001 2.08790 R87 2.90163 -0.00003 0.00000 0.00017 0.00018 2.90181 R88 2.08339 0.00008 0.00000 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D348 -1.04814 -0.00001 0.00000 -0.00033 -0.00033 -1.04847 D349 1.04391 -0.00001 0.00000 -0.00018 -0.00018 1.04372 D350 3.14088 -0.00000 0.00000 -0.00027 -0.00027 3.14061 D351 3.12208 -0.00000 0.00000 -0.00028 -0.00028 3.12180 D352 -1.06906 -0.00000 0.00000 -0.00014 -0.00014 -1.06919 D353 1.02792 -0.00000 0.00000 -0.00022 -0.00022 1.02769 D354 1.05842 -0.00000 0.00000 -0.00052 -0.00052 1.05790 D355 -3.13272 -0.00000 0.00000 -0.00038 -0.00038 -3.13310 D356 -1.03575 0.00000 0.00000 -0.00046 -0.00046 -1.03621 D357 0.59233 -0.00001 0.00000 -0.00854 -0.00854 0.58379 D358 -1.46633 -0.00003 0.00000 -0.01068 -0.01068 -1.47701 D359 2.70667 -0.00003 0.00000 -0.00997 -0.00997 2.69670 D360 2.71338 0.00002 0.00000 -0.00726 -0.00726 2.70612 D361 0.65472 -0.00000 0.00000 -0.00940 -0.00940 0.64532 D362 -1.45546 0.00000 0.00000 -0.00869 -0.00869 -1.46416 D363 -1.43288 0.00003 0.00000 -0.00659 -0.00659 -1.43947 D364 2.79164 0.00001 0.00000 -0.00874 -0.00874 2.78291 D365 0.68146 0.00001 0.00000 -0.00803 -0.00803 0.67343 D366 -0.41162 -0.00000 0.00000 0.09308 0.09301 -0.31860 D367 -2.53729 0.00001 0.00000 0.09326 0.09330 -2.44400 D368 1.62317 0.00001 0.00000 0.09760 0.09737 1.72054 D369 1.65834 0.00002 0.00000 0.10248 0.10230 1.76065 D370 -0.46733 0.00002 0.00000 0.10266 0.10259 -0.36474 D371 -2.59005 0.00003 0.00000 0.10700 0.10666 -2.48339 D372 -2.52841 0.00000 0.00000 0.10096 0.10116 -2.42725 D373 1.62910 0.00001 0.00000 0.10114 0.10145 1.73054 D374 -0.49362 0.00002 0.00000 0.10548 0.10552 -0.38811 D375 -3.13900 -0.00006 0.00000 -0.00119 -0.00112 -3.14012 D376 -1.04449 -0.00007 0.00000 -0.00179 -0.00172 -1.04622 D377 1.04864 -0.00005 0.00000 -0.00065 -0.00058 1.04807 D378 1.05030 0.00020 0.00000 0.00902 0.00899 1.05929 D379 -3.13838 0.00018 0.00000 0.00842 0.00839 -3.12999 D380 -1.04524 0.00021 0.00000 0.00957 0.00953 -1.03571 D381 -1.05313 -0.00013 0.00000 0.00309 0.00306 -1.05007 D382 1.04138 -0.00015 0.00000 0.00249 0.00245 1.04383 D383 3.13451 -0.00012 0.00000 0.00364 0.00360 3.13811 D384 -3.13664 0.00006 0.00000 0.00454 0.00449 -3.13215 D385 -1.04342 0.00007 0.00000 0.00451 0.00447 -1.03896 D386 1.05317 0.00008 0.00000 0.00480 0.00475 1.05792 D387 -1.05379 -0.00009 0.00000 -0.00319 -0.00308 -1.05687 D388 1.03943 -0.00007 0.00000 -0.00321 -0.00310 1.03633 D389 3.13602 -0.00006 0.00000 -0.00293 -0.00282 3.13320 D390 1.04911 -0.00002 0.00000 0.00010 0.00004 1.04915 D391 -3.14085 -0.00000 0.00000 0.00008 0.00001 -3.14084 D392 -1.04426 0.00001 0.00000 0.00036 0.00030 -1.04396 D393 -1.06159 0.00000 0.00000 0.00599 0.00594 -1.05566 D394 1.03555 -0.00001 0.00000 0.00501 0.00496 1.04050 D395 3.12880 0.00000 0.00000 0.00565 0.00560 3.13440 D396 -3.13780 -0.00015 0.00000 0.00111 0.00120 -3.13659 D397 -1.04065 -0.00016 0.00000 0.00013 0.00022 -1.04043 D398 1.05260 -0.00015 0.00000 0.00077 0.00086 1.05346 D399 1.03732 0.00018 0.00000 0.00822 0.00818 1.04551 D400 3.13446 0.00017 0.00000 0.00724 0.00720 -3.14152 D401 -1.05547 0.00018 0.00000 0.00789 0.00785 -1.04762 D402 -1.60142 0.00004 0.00000 -0.06446 -0.06455 -1.66597 D403 2.60630 0.00006 0.00000 -0.06695 -0.06703 2.53926 D404 0.46722 0.00003 0.00000 -0.06645 -0.06650 0.40072 D405 1.32866 0.00009 0.00000 0.02161 0.02168 1.35034 D406 -0.74681 0.00011 0.00000 0.01912 0.01920 -0.72761 D407 -2.88589 0.00008 0.00000 0.01962 0.01973 -2.86616 D408 1.50205 0.00003 0.00000 0.10711 0.10687 1.60892 D409 -0.54898 -0.00001 0.00000 0.10502 0.10474 -0.44424 D410 -2.69090 -0.00000 0.00000 0.10501 0.10466 -2.58623 D411 -1.44399 0.00000 0.00000 0.02632 0.02641 -1.41757 D412 2.78817 -0.00004 0.00000 0.02422 0.02429 2.81245 D413 0.64625 -0.00003 0.00000 0.02422 0.02421 0.67046 D414 2.66094 -0.00005 0.00000 -0.05635 -0.05634 2.60459 D415 -1.52649 -0.00002 0.00000 -0.05772 -0.05759 -1.58408 D416 0.53119 -0.00002 0.00000 -0.05243 -0.05229 0.47890 D417 0.60385 -0.00002 0.00000 -0.05687 -0.05692 0.54693 D418 2.69961 0.00001 0.00000 -0.05824 -0.05817 2.64144 D419 -1.52590 0.00001 0.00000 -0.05295 -0.05286 -1.57876 D420 -1.56975 -0.00004 0.00000 -0.05474 -0.05483 -1.62458 D421 0.52601 -0.00001 0.00000 -0.05611 -0.05607 0.46993 D422 2.58369 -0.00001 0.00000 -0.05082 -0.05077 2.53291 D423 -0.28184 -0.00002 0.00000 -0.05524 -0.05544 -0.33728 D424 -2.38881 0.00002 0.00000 -0.06091 -0.06092 -2.44973 D425 1.80428 -0.00001 0.00000 -0.06116 -0.06131 1.74297 D426 1.78504 0.00001 0.00000 -0.05626 -0.05641 1.72863 D427 -0.32192 0.00005 0.00000 -0.06193 -0.06189 -0.38382 D428 -2.41203 0.00002 0.00000 -0.06218 -0.06227 -2.47430 D429 -2.34704 -0.00003 0.00000 -0.05530 -0.05542 -2.40247 D430 1.82917 0.00001 0.00000 -0.06097 -0.06091 1.76827 D431 -0.26093 -0.00002 0.00000 -0.06122 -0.06129 -0.32222 D432 -0.14708 0.00004 0.00000 0.06372 0.06375 -0.08333 D433 1.94427 0.00005 0.00000 0.07051 0.07040 2.01467 D434 -2.23717 0.00006 0.00000 0.07247 0.07250 -2.16467 D435 -2.26631 0.00001 0.00000 0.06878 0.06890 -2.19741 D436 -0.17497 0.00002 0.00000 0.07557 0.07556 -0.09941 D437 1.92678 0.00002 0.00000 0.07752 0.07766 2.00443 D438 1.90223 0.00002 0.00000 0.07141 0.07139 1.97362 D439 -2.28962 0.00003 0.00000 0.07819 0.07805 -2.21157 D440 -0.18787 0.00004 0.00000 0.08015 0.08014 -0.10772 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.346481 0.001800 NO RMS Displacement 0.050573 0.001200 NO Predicted change in Energy=-1.640064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.471397 1.141255 0.645772 2 1 0 0.882849 0.018459 0.037795 3 8 0 -0.783720 0.993667 0.882882 4 3 0 -2.111006 -0.255714 0.183854 5 8 0 -0.662102 -1.349679 -0.543394 6 6 0 0.527276 -1.345061 -0.107988 7 8 0 -3.521307 -1.537381 -0.794541 8 8 0 -2.709812 -0.983956 2.007658 9 6 0 -4.829663 -1.756673 -0.272386 10 1 0 -5.575740 -1.243104 -0.909731 11 1 0 -4.854954 -1.311567 0.732239 12 6 0 -3.211085 -2.614769 -1.670549 13 1 0 -3.704935 -2.457951 -2.653009 14 1 0 -2.120616 -2.617111 -1.799615 15 6 0 -2.349449 -0.241253 3.177950 16 1 0 -2.082392 0.772802 2.852144 17 1 0 -3.210851 -0.206526 3.875759 18 6 0 -2.326535 -2.363273 2.160191 19 1 0 -1.693935 -2.624889 1.297613 20 1 0 -3.231052 -2.996088 2.139813 21 6 0 1.375757 1.053391 1.812829 22 6 0 2.073256 0.886914 2.794368 23 6 0 0.529141 3.612591 0.223837 24 1 0 1.129882 3.758951 1.140429 25 1 0 -0.533006 3.626052 0.520049 26 6 0 0.856729 2.230892 -0.393024 27 6 0 0.821974 4.736302 -0.784872 28 1 0 0.579443 5.711820 -0.325725 29 6 0 2.311926 4.701585 -1.169265 30 1 0 2.937376 4.868388 -0.272599 31 1 0 2.540587 5.514852 -1.883194 32 6 0 2.345991 2.217739 -0.782708 33 1 0 2.609573 1.241516 -1.222933 34 1 0 2.971624 2.344836 0.118711 35 6 0 2.646307 3.336589 -1.796770 36 1 0 3.716974 3.304907 -2.067575 37 6 0 1.787924 3.127935 -3.057803 38 1 0 2.012252 3.913231 -3.803773 39 1 0 2.033083 2.155336 -3.524269 40 6 0 -0.001987 2.050929 -1.661060 41 1 0 -1.065054 2.057746 -1.375814 42 1 0 0.202510 1.062728 -2.106505 43 6 0 -0.037393 4.529565 -2.045277 44 1 0 -1.110803 4.567856 -1.780713 45 1 0 0.150167 5.343355 -2.770649 46 6 0 0.297059 3.165995 -2.676054 47 1 0 -0.321572 3.014203 -3.579163 48 6 0 3.040291 -1.636463 -0.288724 49 1 0 3.205830 -0.546681 -0.249482 50 1 0 3.043862 -1.995972 0.757388 51 6 0 4.169641 -2.313641 -1.083785 52 1 0 5.141270 -2.074945 -0.615610 53 6 0 1.673161 -1.938258 -0.934026 54 6 0 1.671021 -1.448383 -2.392999 55 1 0 1.806086 -0.353934 -2.417140 56 1 0 0.689507 -1.662538 -2.849159 57 6 0 4.153608 -1.795533 -2.534224 58 1 0 4.977352 -2.256200 -3.110608 59 1 0 4.319008 -0.701943 -2.546109 60 6 0 2.799167 -2.128493 -3.187527 61 1 0 2.788665 -1.757284 -4.227977 62 6 0 2.585979 -3.652683 -3.180286 63 1 0 1.621957 -3.901261 -3.661589 64 1 0 3.381357 -4.151467 -3.764740 65 6 0 3.954476 -3.837680 -1.080691 66 1 0 3.981049 -4.220594 -0.043568 67 1 0 4.769936 -4.338774 -1.634680 68 6 0 1.470327 -3.477538 -0.938874 69 1 0 1.452307 -3.850861 0.102472 70 1 0 0.488497 -3.710584 -1.387349 71 6 0 2.597429 -4.165248 -1.728933 72 1 0 2.434400 -5.257976 -1.718831 73 1 0 0.677088 -1.540943 0.988393 74 6 0 -1.174042 -1.006196 3.775909 75 6 0 -1.574322 -2.462450 3.498280 76 6 0 -5.050995 -3.291386 -0.282393 77 6 0 -3.776996 -3.845701 -0.961378 78 1 0 -5.955750 -3.550378 -0.856288 79 1 0 -5.179565 -3.694755 0.734634 80 1 0 -3.985373 -4.678094 -1.652811 81 1 0 -3.055731 -4.200079 -0.206572 82 1 0 -1.021598 -0.793850 4.847145 83 1 0 -0.254971 -0.738365 3.229593 84 1 0 -2.242931 -2.835092 4.293580 85 1 0 -0.709294 -3.142839 3.437360 86 6 0 2.909246 0.659152 3.984936 87 6 0 3.295015 -0.836291 4.039628 88 1 0 3.923017 -1.035288 4.926897 89 1 0 2.394143 -1.471171 4.100129 90 1 0 3.860812 -1.128322 3.137923 91 6 0 4.190908 1.513607 3.884155 92 1 0 4.831933 1.343986 4.768171 93 1 0 4.767336 1.250522 2.980156 94 1 0 3.943649 2.588269 3.834789 95 6 0 2.115294 1.040934 5.253721 96 1 0 1.826136 2.106254 5.230077 97 1 0 1.195822 0.435979 5.336809 98 1 0 2.730068 0.867269 6.155359 99 8 0 -3.341653 1.252642 -0.432029 100 6 0 -4.016609 1.429971 -1.670026 101 1 0 -3.407002 2.079733 -2.331274 102 6 0 -3.543433 2.450983 0.309063 103 1 0 -2.822284 3.218619 -0.031345 104 1 0 -3.341541 2.231226 1.366355 105 6 0 -5.342254 2.110892 -1.296678 106 1 0 -5.704955 2.773182 -2.098868 107 1 0 -6.118746 1.351773 -1.107718 108 6 0 -4.996139 2.876056 0.008822 109 1 0 -5.074372 3.968436 -0.111460 110 1 0 -5.671216 2.581436 0.828146 111 1 0 -4.121795 0.440692 -2.134654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713476 0.0613424 0.0545875 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.3627113068 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.1009226471 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71000 LenP2D= 175319. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999976 0.006511 0.001989 0.000961 Ang= 0.79 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 106064748. Iteration 1 A*A^-1 deviation from unit magnitude is 2.22D-14 for 5943. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 5943 2899. Iteration 1 A^-1*A deviation from unit magnitude is 2.22D-14 for 5943. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 5934 28. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79203609 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71000 LenP2D= 175319. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000081761 0.000572700 0.000000810 2 1 -0.000013544 -0.000406954 0.000184956 3 8 -0.000085869 0.000018262 -0.000058045 4 3 0.000095972 -0.000187160 -0.000041371 5 8 -0.000107441 -0.000101274 0.000217353 6 6 0.000074327 0.000642142 -0.000222921 7 8 -0.000078376 -0.000098491 0.000032973 8 8 -0.000124455 0.000006846 0.000014879 9 6 -0.000059353 0.000169543 0.000009362 10 1 0.000008170 -0.000039453 0.000003784 11 1 -0.000012452 0.000034970 0.000013334 12 6 0.000132831 0.000006409 -0.000049105 13 1 -0.000006729 -0.000015499 -0.000035933 14 1 -0.000015268 0.000049795 -0.000011531 15 6 0.000040923 0.000059412 -0.000034773 16 1 0.000005789 -0.000075468 0.000029163 17 1 -0.000015777 0.000007625 0.000000073 18 6 0.000034858 0.000038645 -0.000048742 19 1 0.000036370 -0.000000721 0.000036944 20 1 0.000044321 -0.000016635 -0.000019374 21 6 0.000015192 -0.000169520 0.000062047 22 6 -0.000449426 -0.000625116 -0.000445629 23 6 -0.000023701 -0.000001413 -0.000000206 24 1 0.000002052 -0.000006334 0.000002724 25 1 -0.000003404 0.000002080 -0.000010524 26 6 0.000023882 -0.000085732 -0.000087536 27 6 -0.000005139 -0.000000277 0.000000165 28 1 0.000001430 -0.000001814 0.000002471 29 6 -0.000001438 0.000001002 0.000001581 30 1 0.000002215 0.000001312 -0.000001127 31 1 0.000001452 -0.000000047 -0.000000360 32 6 0.000021447 -0.000014819 -0.000024329 33 1 0.000002075 0.000008850 0.000001287 34 1 0.000001929 0.000017440 0.000004194 35 6 -0.000010113 0.000013384 0.000007936 36 1 0.000002787 -0.000001376 -0.000002742 37 6 0.000006066 -0.000002387 0.000008499 38 1 0.000001674 -0.000001976 0.000000938 39 1 -0.000001417 0.000000772 -0.000000407 40 6 0.000017792 -0.000003364 0.000025274 41 1 0.000068295 -0.000001210 0.000009542 42 1 -0.000029277 -0.000026327 0.000005213 43 6 0.000005260 -0.000000539 -0.000004915 44 1 0.000001874 0.000001253 -0.000004266 45 1 0.000001033 -0.000001470 -0.000000530 46 6 0.000009917 0.000002064 -0.000006076 47 1 -0.000004703 0.000000025 -0.000000658 48 6 -0.000013451 -0.000020138 0.000026374 49 1 0.000018146 0.000014439 -0.000000964 50 1 -0.000003773 0.000020919 0.000014799 51 6 -0.000003104 0.000018806 -0.000019036 52 1 -0.000004644 0.000003062 -0.000004357 53 6 0.000029782 -0.000050476 0.000025878 54 6 0.000002164 0.000017471 -0.000002649 55 1 0.000006404 -0.000008295 -0.000007422 56 1 -0.000006344 0.000003732 0.000020217 57 6 -0.000002733 -0.000014060 -0.000004072 58 1 -0.000000287 0.000002576 -0.000004301 59 1 0.000001340 0.000000724 0.000001221 60 6 -0.000001963 -0.000000929 0.000001866 61 1 -0.000001698 0.000002858 -0.000000264 62 6 0.000002193 -0.000015613 0.000001919 63 1 -0.000000207 -0.000000175 -0.000000340 64 1 -0.000002633 0.000000639 0.000001566 65 6 -0.000002667 0.000002301 0.000000272 66 1 -0.000001617 0.000001236 -0.000000214 67 1 -0.000001013 -0.000000057 -0.000001785 68 6 0.000010745 0.000009592 -0.000007575 69 1 -0.000001420 0.000001229 -0.000005216 70 1 -0.000004298 0.000003997 -0.000001264 71 6 0.000004915 0.000010148 0.000000624 72 1 -0.000000988 -0.000000100 -0.000000639 73 1 0.000000457 -0.000089896 -0.000022379 74 6 -0.000044504 0.000020995 -0.000047173 75 6 0.000060153 0.000005647 0.000043172 76 6 0.000048699 -0.000108973 -0.000107039 77 6 -0.000104570 0.000101694 0.000124118 78 1 0.000014469 -0.000035184 0.000081075 79 1 -0.000026829 -0.000039737 -0.000013207 80 1 -0.000000505 0.000008694 0.000002647 81 1 -0.000014453 -0.000042892 -0.000016923 82 1 -0.000034049 0.000010684 0.000093774 83 1 0.000144038 -0.000024683 -0.000030584 84 1 -0.000036847 -0.000018617 0.000001221 85 1 -0.000024240 0.000024470 -0.000023511 86 6 0.000713845 0.000702576 0.000734754 87 6 -0.000456514 0.000329637 -0.000398099 88 1 0.000040946 0.000040522 0.000021572 89 1 -0.000123096 0.000101888 -0.000001208 90 1 -0.000032682 0.000013955 0.000002114 91 6 -0.000234836 -0.000631035 -0.000536468 92 1 0.000021772 -0.000047300 0.000017806 93 1 -0.000077990 0.000007485 -0.000041518 94 1 0.000078080 -0.000124614 0.000001720 95 6 0.000245508 -0.000163945 0.000321862 96 1 0.000057333 0.000144054 0.000022082 97 1 0.000111540 -0.000085849 0.000087413 98 1 0.000108563 0.000031079 0.000057547 99 8 -0.000582714 -0.000005987 -0.000185858 100 6 0.000068686 -0.000133387 0.000047279 101 1 -0.000072512 0.000009276 -0.000004285 102 6 0.000303912 -0.000053815 -0.000055013 103 1 0.000079018 0.000074740 0.000034638 104 1 0.000065057 -0.000049376 0.000036953 105 6 0.000004773 0.000154567 0.000142532 106 1 0.000000730 0.000071524 0.000031738 107 1 -0.000016869 -0.000021627 0.000038457 108 6 -0.000028595 0.000024913 -0.000062656 109 1 0.000036120 0.000012190 -0.000095238 110 1 -0.000028824 0.000015088 0.000051692 111 1 0.000020269 -0.000001803 0.000045955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734754 RMS 0.000133267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263580 RMS 0.000089790 Search for a saddle point. Step number 29 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02063 -0.00027 0.00019 0.00038 0.00058 Eigenvalues --- 0.00077 0.00113 0.00161 0.00238 0.00269 Eigenvalues --- 0.00324 0.00369 0.00388 0.00410 0.00426 Eigenvalues --- 0.00431 0.00500 0.00539 0.00587 0.00632 Eigenvalues --- 0.00645 0.00767 0.00847 0.00881 0.00896 Eigenvalues --- 0.00908 0.00923 0.00941 0.00983 0.01017 Eigenvalues --- 0.01037 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01127 0.01290 0.01419 0.01503 0.01654 Eigenvalues --- 0.01961 0.02033 0.02077 0.02103 0.02129 Eigenvalues --- 0.02156 0.02160 0.02177 0.02279 0.02428 Eigenvalues --- 0.02551 0.02803 0.02903 0.03157 0.03158 Eigenvalues --- 0.03239 0.03314 0.03350 0.03427 0.03439 Eigenvalues --- 0.03605 0.03663 0.03676 0.03815 0.03833 Eigenvalues --- 0.03838 0.03846 0.03856 0.03863 0.03887 Eigenvalues --- 0.03901 0.03926 0.03966 0.03971 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04151 Eigenvalues --- 0.04177 0.04202 0.04221 0.04365 0.04405 Eigenvalues --- 0.04449 0.04479 0.04504 0.04510 0.04518 Eigenvalues --- 0.04519 0.04550 0.04610 0.04616 0.04628 Eigenvalues --- 0.04629 0.04638 0.04654 0.04719 0.04925 Eigenvalues --- 0.05054 0.05078 0.05116 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05275 0.05331 0.05408 Eigenvalues --- 0.05447 0.05622 0.05630 0.05807 0.05838 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06017 Eigenvalues --- 0.06062 0.06067 0.06093 0.06138 0.06208 Eigenvalues --- 0.06257 0.06269 0.06296 0.06396 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07086 0.07098 Eigenvalues --- 0.07100 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07716 0.07723 0.07741 0.07753 Eigenvalues --- 0.07793 0.07877 0.07907 0.07969 0.07978 Eigenvalues --- 0.08003 0.08068 0.08096 0.08137 0.08149 Eigenvalues --- 0.08163 0.08234 0.08255 0.08289 0.08322 Eigenvalues --- 0.08397 0.08498 0.08680 0.08800 0.08927 Eigenvalues --- 0.09017 0.09025 0.09202 0.09302 0.09382 Eigenvalues --- 0.09398 0.09860 0.09891 0.10030 0.10090 Eigenvalues --- 0.10186 0.10288 0.10472 0.11237 0.11568 Eigenvalues --- 0.12125 0.12129 0.12329 0.12685 0.14097 Eigenvalues --- 0.14296 0.14865 0.14874 0.15502 0.16045 Eigenvalues --- 0.17056 0.17256 0.17367 0.17455 0.17595 Eigenvalues --- 0.17771 0.18288 0.18936 0.19602 0.20673 Eigenvalues --- 0.20795 0.20935 0.21001 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22761 0.22930 0.23209 0.23285 Eigenvalues --- 0.24207 0.24357 0.24458 0.24477 0.24527 Eigenvalues --- 0.24570 0.24589 0.24651 0.24873 0.24933 Eigenvalues --- 0.26081 0.26800 0.26847 0.26902 0.26958 Eigenvalues --- 0.27123 0.27156 0.27597 0.27614 0.27783 Eigenvalues --- 0.27914 0.27992 0.28170 0.28228 0.28860 Eigenvalues --- 0.29251 0.29389 0.29827 0.30083 0.30302 Eigenvalues --- 0.30491 0.30743 0.30842 0.31210 0.31337 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33056 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33268 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33488 0.33501 0.33509 0.33550 0.33720 Eigenvalues --- 0.33763 0.33783 0.33814 0.33820 0.33867 Eigenvalues --- 0.33877 0.33914 0.33937 0.34011 0.34096 Eigenvalues --- 0.34311 0.34496 0.34723 0.34836 0.35105 Eigenvalues --- 0.35194 0.35341 0.35410 0.35677 0.51579 Eigenvalues --- 0.62412 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56275 0.55427 -0.12268 -0.12135 -0.11915 D73 D75 D66 D63 D23 1 0.11656 -0.11641 0.11633 0.11412 -0.11277 RFO step: Lambda0=5.737175233D-06 Lambda=-2.92576835D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07925986 RMS(Int)= 0.00284026 Iteration 2 RMS(Cart)= 0.00511975 RMS(Int)= 0.00020155 Iteration 3 RMS(Cart)= 0.00002664 RMS(Int)= 0.00020130 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53505 0.00004 0.00000 0.02949 0.02941 2.56446 R2 2.42984 0.00012 0.00000 -0.00346 -0.00361 2.42623 R3 2.79501 0.00005 0.00000 -0.00194 -0.00194 2.79307 R4 2.93662 0.00004 0.00000 -0.00062 -0.00062 2.93600 R5 2.67706 0.00037 0.00000 -0.01808 -0.01804 2.65902 R6 3.68922 0.00007 0.00000 0.00168 0.00162 3.69084 R7 3.69584 0.00007 0.00000 -0.00665 -0.00635 3.68949 R8 4.04811 0.00006 0.00000 -0.00439 -0.00440 4.04371 R9 3.87977 -0.00002 0.00000 -0.00488 -0.00488 3.87489 R10 3.85844 0.00003 0.00000 -0.00861 -0.00861 3.84983 R11 2.39348 0.00019 0.00000 0.00477 0.00485 2.39834 R12 4.35529 0.00003 0.00000 0.01881 0.01885 4.37414 R13 2.89521 0.00005 0.00000 0.00125 0.00125 2.89646 R14 2.12362 0.00000 0.00000 0.00028 0.00028 2.12390 R15 2.69412 0.00004 0.00000 -0.00581 -0.00572 2.68841 R16 2.68872 0.00005 0.00000 -0.00242 -0.00231 2.68642 R17 2.70637 0.00001 0.00000 -0.00039 -0.00038 2.70599 R18 2.72060 0.00007 0.00000 0.00060 0.00060 2.72121 R19 2.09290 0.00001 0.00000 0.00139 0.00139 2.09430 R20 2.07701 -0.00003 0.00000 -0.00058 -0.00058 2.07643 R21 2.93025 -0.00016 0.00000 -0.00097 -0.00130 2.92896 R22 2.09896 -0.00003 0.00000 0.00007 0.00007 2.09903 R23 2.07508 -0.00000 0.00000 -0.00003 -0.00019 2.07489 R24 2.88972 0.00004 0.00000 0.00439 0.00462 2.89434 R25 2.07507 0.00008 0.00000 0.00073 0.00073 2.07580 R26 2.09594 0.00001 0.00000 0.00014 0.00014 2.09609 R27 2.88100 0.00005 0.00000 0.00012 0.00012 2.88112 R28 2.08099 0.00005 0.00000 0.00043 0.00043 2.08142 R29 2.08643 -0.00005 0.00000 -0.00053 -0.00053 2.08591 R30 2.90683 -0.00002 0.00000 0.00001 0.00001 2.90684 R31 2.29712 0.00008 0.00000 -0.00002 -0.00002 2.29710 R32 2.78259 0.00010 0.00000 0.00046 0.00046 2.78305 R33 2.08937 -0.00000 0.00000 -0.00010 -0.00010 2.08927 R34 2.08391 0.00001 0.00000 -0.00001 -0.00001 2.08390 R35 2.92567 0.00001 0.00000 0.00048 0.00048 2.92616 R36 2.90672 0.00000 0.00000 -0.00011 -0.00011 2.90662 R37 2.90915 0.00001 0.00000 0.00031 0.00031 2.90946 R38 2.91391 0.00000 0.00000 -0.00015 -0.00015 2.91377 R39 2.08836 0.00000 0.00000 -0.00005 -0.00005 2.08831 R40 2.90853 0.00001 0.00000 0.00001 0.00001 2.90854 R41 2.90912 -0.00002 0.00000 -0.00014 -0.00014 2.90898 R42 2.08985 0.00000 0.00000 -0.00002 -0.00002 2.08983 R43 2.09016 0.00000 0.00000 -0.00004 -0.00004 2.09012 R44 2.90845 0.00001 0.00000 0.00007 0.00007 2.90852 R45 2.08409 0.00001 0.00000 0.00021 0.00021 2.08431 R46 2.08738 -0.00000 0.00000 -0.00021 -0.00021 2.08717 R47 2.90940 0.00000 0.00000 0.00004 0.00004 2.90944 R48 2.08784 0.00000 0.00000 -0.00004 -0.00004 2.08780 R49 2.90954 -0.00000 0.00000 0.00005 0.00004 2.90959 R50 2.09025 0.00000 0.00000 -0.00005 -0.00005 2.09020 R51 2.09038 -0.00000 0.00000 -0.00005 -0.00005 2.09034 R52 2.90911 -0.00000 0.00000 0.00004 0.00004 2.90915 R53 2.08001 -0.00007 0.00000 -0.00030 -0.00030 2.07970 R54 2.08452 -0.00003 0.00000 -0.00022 -0.00022 2.08430 R55 2.90491 -0.00001 0.00000 -0.00025 -0.00025 2.90466 R56 2.09041 0.00000 0.00000 0.00002 0.00002 2.09043 R57 2.09035 0.00000 0.00000 -0.00006 -0.00006 2.09029 R58 2.90862 -0.00000 0.00000 -0.00009 -0.00009 2.90853 R59 2.08843 0.00000 0.00000 -0.00004 -0.00004 2.08839 R60 2.08433 -0.00001 0.00000 0.00022 0.00022 2.08455 R61 2.09035 -0.00001 0.00000 0.00005 0.00005 2.09040 R62 2.90682 -0.00002 0.00000 -0.00027 -0.00027 2.90655 R63 2.91321 -0.00001 0.00000 -0.00048 -0.00048 2.91273 R64 2.08746 -0.00000 0.00000 0.00005 0.00005 2.08752 R65 2.91071 0.00000 0.00000 0.00005 0.00005 2.91076 R66 2.90858 -0.00001 0.00000 -0.00001 -0.00001 2.90858 R67 2.90833 0.00000 0.00000 0.00005 0.00005 2.90838 R68 2.93398 0.00002 0.00000 -0.00062 -0.00062 2.93336 R69 2.08440 0.00001 0.00000 0.00022 0.00022 2.08461 R70 2.08497 0.00001 0.00000 0.00011 0.00011 2.08508 R71 2.90707 -0.00000 0.00000 -0.00002 -0.00002 2.90705 R72 2.08983 -0.00000 0.00000 0.00002 0.00002 2.08984 R73 2.09021 0.00000 0.00000 0.00001 0.00001 2.09022 R74 2.91053 0.00001 0.00000 0.00008 0.00008 2.91062 R75 2.08765 -0.00000 0.00000 0.00003 0.00003 2.08768 R76 2.90837 -0.00000 0.00000 -0.00004 -0.00004 2.90834 R77 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 R78 2.08983 -0.00000 0.00000 0.00004 0.00004 2.08987 R79 2.90875 0.00001 0.00000 0.00004 0.00004 2.90879 R80 2.08979 -0.00000 0.00000 0.00003 0.00003 2.08982 R81 2.08981 -0.00000 0.00000 0.00002 0.00002 2.08984 R82 2.90864 -0.00001 0.00000 0.00005 0.00005 2.90869 R83 2.09077 0.00000 0.00000 0.00012 0.00012 2.09089 R84 2.08678 0.00000 0.00000 0.00004 0.00004 2.08683 R85 2.90766 0.00000 0.00000 0.00008 0.00008 2.90774 R86 2.08790 -0.00000 0.00000 0.00003 0.00003 2.08793 R87 2.90181 0.00000 0.00000 -0.00024 -0.00025 2.90156 R88 2.08374 -0.00010 0.00000 -0.00020 -0.00020 2.08354 R89 2.08289 0.00011 0.00000 -0.00038 -0.00038 2.08251 R90 2.08590 0.00001 0.00000 0.00016 0.00016 2.08606 R91 2.08292 -0.00001 0.00000 0.00004 0.00004 2.08296 R92 2.92228 -0.00000 0.00000 0.00592 0.00568 2.92796 R93 2.08300 0.00002 0.00000 -0.00049 -0.00049 2.08252 R94 2.08177 -0.00000 0.00000 -0.00032 -0.00032 2.08145 R95 2.08246 0.00001 0.00000 -0.00021 -0.00021 2.08225 R96 2.08345 -0.00001 0.00000 -0.00010 -0.00010 2.08335 R97 2.92032 0.00029 0.00000 0.00052 0.00052 2.92084 R98 2.91711 0.00026 0.00000 0.00086 0.00086 2.91797 R99 2.91896 -0.00066 0.00000 -0.00202 -0.00202 2.91694 R100 2.08832 0.00002 0.00000 0.00001 0.00001 2.08833 R101 2.08582 0.00016 0.00000 -0.00052 -0.00052 2.08530 R102 2.08597 -0.00001 0.00000 0.00037 0.00037 2.08634 R103 2.08827 -0.00001 0.00000 -0.00018 -0.00018 2.08809 R104 2.08616 -0.00007 0.00000 -0.00003 -0.00003 2.08613 R105 2.08596 0.00010 0.00000 0.00033 0.00033 2.08629 R106 2.08648 -0.00016 0.00000 -0.00066 -0.00066 2.08583 R107 2.08582 -0.00015 0.00000 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-0.04447 1.95997 D438 1.97362 0.00001 0.00000 -0.04138 -0.04131 1.93230 D439 -2.21157 -0.00001 0.00000 -0.04465 -0.04473 -2.25630 D440 -0.10772 -0.00002 0.00000 -0.04613 -0.04613 -0.15386 Item Value Threshold Converged? Maximum Force 0.001264 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.636100 0.001800 NO RMS Displacement 0.079436 0.001200 NO Predicted change in Energy=-1.890513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.467127 1.133842 0.689329 2 1 0 0.876544 0.023117 0.025804 3 8 0 -0.787241 0.980384 0.916089 4 3 0 -2.114785 -0.254465 0.189867 5 8 0 -0.674689 -1.312131 -0.597095 6 6 0 0.516709 -1.324454 -0.159890 7 8 0 -3.527624 -1.530235 -0.787476 8 8 0 -2.714018 -1.024234 1.993460 9 6 0 -4.849803 -1.743982 -0.307822 10 1 0 -5.575600 -1.263147 -0.993566 11 1 0 -4.920412 -1.265844 0.678968 12 6 0 -3.238233 -2.576815 -1.704995 13 1 0 -3.737576 -2.374297 -2.676299 14 1 0 -2.149098 -2.588915 -1.843590 15 6 0 -2.359473 -0.306784 3.180908 16 1 0 -2.106173 0.719027 2.880621 17 1 0 -3.219329 -0.300459 3.881575 18 6 0 -2.314081 -2.402518 2.111723 19 1 0 -1.682177 -2.637280 1.240659 20 1 0 -3.211391 -3.044550 2.079516 21 6 0 1.374573 0.992553 1.847411 22 6 0 2.079770 0.775867 2.813515 23 6 0 0.540025 3.617959 0.361881 24 1 0 1.138734 3.725531 1.285090 25 1 0 -0.522832 3.626578 0.655693 26 6 0 0.861747 2.258911 -0.306845 27 6 0 0.842582 4.777663 -0.602144 28 1 0 0.604339 5.736189 -0.106484 29 6 0 2.333507 4.748735 -0.983251 30 1 0 2.957082 4.877188 -0.079011 31 1 0 2.569117 5.587503 -1.664640 32 6 0 2.352319 2.251787 -0.692306 33 1 0 2.611323 1.291187 -1.168438 34 1 0 2.975880 2.340561 0.214980 35 6 0 2.661923 3.406934 -1.661932 36 1 0 3.733227 3.379447 -1.930574 37 6 0 1.806278 3.252307 -2.932601 38 1 0 2.037394 4.064614 -3.646866 39 1 0 2.047103 2.297053 -3.435670 40 6 0 0.006843 2.132458 -1.583796 41 1 0 -1.056900 2.133498 -1.301625 42 1 0 0.207561 1.161454 -2.066899 43 6 0 -0.014264 4.624456 -1.871784 44 1 0 -1.088187 4.658610 -1.608693 45 1 0 0.179851 5.464469 -2.564771 46 6 0 0.314496 3.284428 -2.553807 47 1 0 -0.302487 3.170940 -3.463618 48 6 0 3.026428 -1.634796 -0.345283 49 1 0 3.201763 -0.549049 -0.260209 50 1 0 3.023025 -2.037802 0.684881 51 6 0 4.152654 -2.289084 -1.163334 52 1 0 5.124628 -2.078367 -0.682550 53 6 0 1.658943 -1.897666 -1.006071 54 6 0 1.666373 -1.349105 -2.444019 55 1 0 1.811460 -0.255759 -2.423057 56 1 0 0.684499 -1.536011 -2.911390 57 6 0 4.146289 -1.712315 -2.591566 58 1 0 4.968020 -2.156502 -3.183568 59 1 0 4.321302 -0.620656 -2.558400 60 6 0 2.791207 -2.006404 -3.262073 61 1 0 2.787599 -1.593331 -4.286688 62 6 0 2.564414 -3.527625 -3.317289 63 1 0 1.599883 -3.747644 -3.811312 64 1 0 3.357285 -4.009581 -3.919047 65 6 0 3.923865 -3.809974 -1.222833 66 1 0 3.943539 -4.234873 -0.202022 67 1 0 4.736730 -4.295540 -1.794215 68 6 0 1.442469 -3.433259 -1.074047 69 1 0 1.417601 -3.848256 -0.048671 70 1 0 0.459970 -3.638887 -1.534368 71 6 0 2.566091 -4.098685 -1.887872 72 1 0 2.393494 -5.189449 -1.922720 73 1 0 0.664243 -1.562406 0.928598 74 6 0 -1.173019 -1.071704 3.756836 75 6 0 -1.556968 -2.525312 3.445088 76 6 0 -5.050999 -3.280532 -0.278851 77 6 0 -3.818014 -3.828927 -1.040219 78 1 0 -5.996251 -3.562122 -0.770433 79 1 0 -5.089527 -3.666262 0.752136 80 1 0 -4.075506 -4.613912 -1.769352 81 1 0 -3.081648 -4.247854 -0.334753 82 1 0 -1.018411 -0.882882 4.832049 83 1 0 -0.259027 -0.781013 3.214104 84 1 0 -2.219733 -2.924883 4.232281 85 1 0 -0.684181 -3.193902 3.366391 86 6 0 2.932097 0.438993 3.966327 87 6 0 3.093156 -1.096797 4.032755 88 1 0 3.733604 -1.375825 4.889033 89 1 0 2.112593 -1.588012 4.154832 90 1 0 3.557626 -1.482745 3.108512 91 6 0 4.311648 1.114060 3.806834 92 1 0 4.959742 0.864989 4.666421 93 1 0 4.811198 0.771788 2.883816 94 1 0 4.208741 2.212085 3.755809 95 6 0 2.259836 0.940734 5.262073 96 1 0 2.126188 2.036094 5.236862 97 1 0 1.267695 0.475461 5.393335 98 1 0 2.884584 0.685806 6.137254 99 8 0 -3.371160 1.242052 -0.386593 100 6 0 -3.973795 1.455939 -1.655588 101 1 0 -3.317921 2.103573 -2.273162 102 6 0 -3.571099 2.437994 0.358625 103 1 0 -2.799565 3.179263 0.076553 104 1 0 -3.445439 2.195964 1.423243 105 6 0 -5.300224 2.157732 -1.335336 106 1 0 -5.627682 2.817735 -2.154316 107 1 0 -6.091718 1.409214 -1.166931 108 6 0 -4.986213 2.926448 -0.023257 109 1 0 -5.002921 4.019127 -0.163131 110 1 0 -5.718443 2.680777 0.762154 111 1 0 -4.075927 0.477519 -2.143780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0714230 0.0614227 0.0545475 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6633.3930934367 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6633.1312060241 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71003 LenP2D= 175369. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.01D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999854 -0.016730 -0.001058 0.003242 Ang= -1.96 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 104500812. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 5900. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 5901 5122. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 5900. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 4828 1242. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -1945.79192916 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71003 LenP2D= 175369. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000114872 -0.000607129 0.000303424 2 1 -0.000021283 0.000747194 -0.000399497 3 8 0.000337100 0.000012397 -0.000046875 4 3 -0.000154184 0.000229156 -0.000013263 5 8 0.000288047 -0.000012210 -0.000385556 6 6 -0.000175056 -0.001004668 0.000214410 7 8 -0.000316918 -0.000251292 0.000682629 8 8 0.000144514 0.000103762 -0.000143590 9 6 -0.000088435 0.000301768 -0.000464233 10 1 -0.000005542 -0.000032298 -0.000082479 11 1 0.000070560 0.000064902 -0.000016049 12 6 0.000387318 0.000243240 -0.000119987 13 1 0.000049541 -0.000012409 -0.000051852 14 1 0.000020038 0.000042098 -0.000000424 15 6 0.000118964 -0.000016196 0.000032293 16 1 -0.000135510 0.000162717 -0.000038394 17 1 0.000010813 -0.000064630 -0.000007087 18 6 -0.000070720 0.000043583 0.000029882 19 1 -0.000039807 -0.000045700 -0.000017204 20 1 0.000104114 0.000007314 -0.000000298 21 6 -0.000214665 0.000170045 -0.000055319 22 6 0.000613249 0.001266868 0.000651748 23 6 0.000047525 0.000014681 0.000021397 24 1 0.000015110 0.000012935 0.000008124 25 1 -0.000070738 0.000020957 -0.000016529 26 6 -0.000000246 0.000123945 0.000172243 27 6 -0.000000788 -0.000017578 -0.000012019 28 1 0.000004125 -0.000000239 0.000000349 29 6 -0.000003050 0.000003610 0.000006618 30 1 0.000001474 -0.000001845 0.000003405 31 1 0.000000310 -0.000000261 0.000002058 32 6 -0.000024512 0.000026749 0.000028364 33 1 0.000000615 -0.000027098 -0.000018467 34 1 0.000009708 -0.000018587 0.000002580 35 6 0.000005828 -0.000010838 -0.000020777 36 1 -0.000002336 0.000001969 0.000006720 37 6 -0.000001225 0.000009822 -0.000008151 38 1 0.000001004 0.000004099 0.000003860 39 1 0.000002882 -0.000001510 0.000003500 40 6 0.000001872 -0.000028380 -0.000056624 41 1 -0.000029242 -0.000037944 0.000022857 42 1 0.000016025 0.000068739 -0.000044663 43 6 -0.000016772 0.000011444 0.000020608 44 1 0.000015391 0.000008418 0.000002630 45 1 -0.000000985 -0.000001011 0.000002516 46 6 -0.000007203 -0.000002861 0.000007796 47 1 0.000007178 -0.000000630 0.000007831 48 6 0.000075878 -0.000030095 0.000006566 49 1 -0.000021845 -0.000011054 0.000005922 50 1 -0.000006126 -0.000015324 -0.000010843 51 6 0.000005748 -0.000007759 0.000029035 52 1 0.000001643 0.000002061 0.000022256 53 6 -0.000036458 0.000025567 -0.000042389 54 6 -0.000006428 -0.000010324 0.000006210 55 1 -0.000031768 0.000019178 0.000015842 56 1 0.000013713 -0.000036760 -0.000031106 57 6 0.000001583 0.000029511 0.000000539 58 1 -0.000003637 -0.000000110 0.000007729 59 1 -0.000000827 0.000000623 0.000001502 60 6 0.000000937 0.000001031 -0.000001678 61 1 0.000003277 -0.000002576 -0.000000472 62 6 -0.000010858 0.000011494 0.000004091 63 1 -0.000003616 0.000001654 -0.000000123 64 1 -0.000000015 -0.000001617 -0.000003885 65 6 -0.000001979 0.000007112 -0.000001750 66 1 -0.000003780 -0.000002706 0.000001323 67 1 -0.000003045 0.000004959 0.000002040 68 6 -0.000014833 -0.000029256 -0.000043554 69 1 -0.000006327 -0.000002090 0.000005864 70 1 0.000049869 0.000033342 0.000008144 71 6 -0.000001268 0.000000154 0.000002229 72 1 -0.000005391 -0.000000185 0.000001863 73 1 -0.000075793 0.000014067 0.000022484 74 6 0.000025886 -0.000012082 0.000009069 75 6 -0.000027779 -0.000014085 -0.000037237 76 6 0.000037701 -0.000238438 0.000080227 77 6 -0.000111412 0.000138610 0.000040875 78 1 0.000036408 -0.000039893 0.000228661 79 1 -0.000106964 -0.000126175 -0.000031360 80 1 -0.000063687 -0.000004825 0.000017145 81 1 -0.000008848 -0.000045704 -0.000000065 82 1 -0.000009645 0.000014402 -0.000062482 83 1 0.000011629 -0.000072797 0.000026131 84 1 0.000031095 -0.000024643 -0.000007389 85 1 0.000010069 -0.000003190 0.000007697 86 6 -0.000905756 -0.001373725 -0.001114109 87 6 0.000913749 -0.000441907 0.000738515 88 1 -0.000042289 -0.000048756 -0.000009935 89 1 -0.000206320 -0.000060035 0.000036914 90 1 0.000047890 -0.000002039 -0.000066810 91 6 0.000173058 0.000924012 0.000609997 92 1 -0.000029592 0.000053724 -0.000033191 93 1 0.000099690 0.000012792 0.000069403 94 1 -0.000135613 0.000174513 0.000003368 95 6 -0.000281333 -0.000062098 -0.000557837 96 1 0.000006720 -0.000066108 -0.000068335 97 1 -0.000098763 0.000051311 -0.000131117 98 1 -0.000129878 -0.000039174 -0.000057886 99 8 0.000332671 -0.000305029 0.000208641 100 6 -0.000195064 0.000403733 0.000031315 101 1 0.000014687 -0.000019965 -0.000047645 102 6 -0.000155455 -0.000076340 -0.000200182 103 1 -0.000038587 -0.000031777 0.000043360 104 1 0.000027778 0.000022624 -0.000005332 105 6 0.000002469 -0.000258972 -0.000081966 106 1 0.000010675 -0.000105408 -0.000026914 107 1 0.000019525 0.000026610 -0.000054594 108 6 0.000029659 0.000105305 0.000149751 109 1 -0.000015328 -0.000025316 0.000106039 110 1 0.000018099 0.000073575 -0.000058314 111 1 0.000014986 -0.000010722 0.000019246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373725 RMS 0.000211285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685569 RMS 0.000123912 Search for a saddle point. Step number 30 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02067 0.00000 0.00033 0.00040 0.00058 Eigenvalues --- 0.00078 0.00113 0.00162 0.00240 0.00269 Eigenvalues --- 0.00324 0.00373 0.00389 0.00410 0.00426 Eigenvalues --- 0.00432 0.00500 0.00539 0.00587 0.00633 Eigenvalues --- 0.00645 0.00767 0.00847 0.00881 0.00896 Eigenvalues --- 0.00908 0.00923 0.00941 0.00983 0.01018 Eigenvalues --- 0.01038 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01127 0.01290 0.01419 0.01504 0.01653 Eigenvalues --- 0.01961 0.02032 0.02077 0.02103 0.02129 Eigenvalues --- 0.02155 0.02160 0.02177 0.02279 0.02427 Eigenvalues --- 0.02551 0.02802 0.02902 0.03157 0.03158 Eigenvalues --- 0.03238 0.03313 0.03350 0.03425 0.03439 Eigenvalues --- 0.03589 0.03659 0.03675 0.03815 0.03835 Eigenvalues --- 0.03840 0.03846 0.03861 0.03864 0.03889 Eigenvalues --- 0.03908 0.03926 0.03966 0.03972 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04152 Eigenvalues --- 0.04177 0.04202 0.04221 0.04365 0.04406 Eigenvalues --- 0.04449 0.04479 0.04503 0.04510 0.04518 Eigenvalues --- 0.04519 0.04549 0.04610 0.04616 0.04628 Eigenvalues --- 0.04629 0.04638 0.04653 0.04719 0.04925 Eigenvalues --- 0.05051 0.05076 0.05110 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05272 0.05325 0.05407 Eigenvalues --- 0.05442 0.05620 0.05627 0.05805 0.05834 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06014 Eigenvalues --- 0.06062 0.06067 0.06093 0.06130 0.06208 Eigenvalues --- 0.06256 0.06269 0.06295 0.06396 0.06678 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07078 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07652 0.07713 0.07723 0.07741 0.07752 Eigenvalues --- 0.07785 0.07875 0.07901 0.07950 0.07973 Eigenvalues --- 0.07982 0.08054 0.08094 0.08134 0.08146 Eigenvalues --- 0.08162 0.08233 0.08249 0.08289 0.08316 Eigenvalues --- 0.08389 0.08493 0.08673 0.08767 0.08922 Eigenvalues --- 0.09015 0.09024 0.09157 0.09299 0.09382 Eigenvalues --- 0.09398 0.09858 0.09885 0.10024 0.10089 Eigenvalues --- 0.10181 0.10284 0.10446 0.11221 0.11544 Eigenvalues --- 0.12125 0.12127 0.12272 0.12685 0.14052 Eigenvalues --- 0.14295 0.14864 0.14874 0.15502 0.16028 Eigenvalues --- 0.17057 0.17252 0.17367 0.17454 0.17595 Eigenvalues --- 0.17751 0.18291 0.18908 0.19596 0.20667 Eigenvalues --- 0.20795 0.20919 0.20967 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22670 0.22761 0.22912 0.23207 0.23266 Eigenvalues --- 0.24207 0.24357 0.24444 0.24477 0.24526 Eigenvalues --- 0.24567 0.24589 0.24651 0.24841 0.24934 Eigenvalues --- 0.26082 0.26800 0.26847 0.26902 0.26958 Eigenvalues --- 0.27123 0.27156 0.27596 0.27617 0.27780 Eigenvalues --- 0.27914 0.27992 0.28144 0.28221 0.28857 Eigenvalues --- 0.29221 0.29343 0.29825 0.30077 0.30302 Eigenvalues --- 0.30490 0.30743 0.30833 0.31207 0.31326 Eigenvalues --- 0.32018 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32515 0.32541 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33054 0.33075 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33219 0.33269 Eigenvalues --- 0.33376 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33483 0.33501 0.33509 0.33550 0.33720 Eigenvalues --- 0.33763 0.33783 0.33813 0.33819 0.33867 Eigenvalues --- 0.33873 0.33912 0.33936 0.34011 0.34095 Eigenvalues --- 0.34311 0.34496 0.34720 0.34836 0.35106 Eigenvalues --- 0.35193 0.35330 0.35408 0.35670 0.51575 Eigenvalues --- 0.62414 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D66 1 -0.56288 0.55435 -0.12242 -0.12210 0.11797 D65 D73 D75 D63 D23 1 -0.11722 0.11650 -0.11616 0.11309 -0.11279 RFO step: Lambda0=1.223483762D-05 Lambda=-3.12803649D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03758813 RMS(Int)= 0.00066455 Iteration 2 RMS(Cart)= 0.00112340 RMS(Int)= 0.00010038 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00010038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56446 -0.00024 0.00000 -0.01677 -0.01671 2.54775 R2 2.42623 -0.00026 0.00000 0.00198 0.00202 2.42825 R3 2.79307 -0.00010 0.00000 0.00108 0.00107 2.79415 R4 2.93600 -0.00004 0.00000 -0.00003 -0.00003 2.93596 R5 2.65902 -0.00083 0.00000 0.00649 0.00653 2.66555 R6 3.69084 -0.00002 0.00000 -0.00028 -0.00029 3.69055 R7 3.68949 -0.00016 0.00000 0.00072 0.00062 3.69011 R8 4.04371 0.00017 0.00000 0.00253 0.00247 4.04617 R9 3.87489 0.00018 0.00000 0.00299 0.00299 3.87788 R10 3.84983 0.00011 0.00000 0.01477 0.01477 3.86459 R11 2.39834 -0.00036 0.00000 -0.00280 -0.00283 2.39551 R12 4.37414 0.00005 0.00000 -0.00307 -0.00300 4.37114 R13 2.89646 -0.00001 0.00000 -0.00025 -0.00025 2.89621 R14 2.12390 -0.00003 0.00000 -0.00025 -0.00025 2.12365 R15 2.68841 0.00015 0.00000 0.00504 0.00496 2.69336 R16 2.68642 0.00014 0.00000 0.00167 0.00169 2.68810 R17 2.70599 0.00000 0.00000 -0.00011 -0.00011 2.70587 R18 2.72121 -0.00000 0.00000 -0.00060 -0.00060 2.72060 R19 2.09430 -0.00003 0.00000 -0.00118 -0.00118 2.09312 R20 2.07643 -0.00002 0.00000 0.00055 0.00055 2.07698 R21 2.92896 -0.00034 0.00000 -0.00179 -0.00197 2.92699 R22 2.09903 -0.00007 0.00000 -0.00027 -0.00027 2.09876 R23 2.07489 0.00000 0.00000 0.00014 0.00020 2.07509 R24 2.89434 0.00005 0.00000 -0.00291 -0.00269 2.89165 R25 2.07580 -0.00019 0.00000 -0.00046 -0.00046 2.07533 R26 2.09609 -0.00001 0.00000 0.00002 0.00002 2.09611 R27 2.88112 -0.00005 0.00000 -0.00042 -0.00042 2.88070 R28 2.08142 -0.00004 0.00000 -0.00017 -0.00017 2.08125 R29 2.08591 -0.00008 0.00000 0.00044 0.00044 2.08635 R30 2.90684 0.00009 0.00000 0.00069 0.00069 2.90753 R31 2.29710 0.00002 0.00000 0.00005 0.00005 2.29714 R32 2.78305 -0.00009 0.00000 -0.00035 -0.00035 2.78270 R33 2.08927 0.00000 0.00000 0.00001 0.00001 2.08928 R34 2.08390 0.00007 0.00000 0.00013 0.00013 2.08403 R35 2.92616 -0.00003 0.00000 -0.00021 -0.00021 2.92594 R36 2.90662 0.00001 0.00000 0.00004 0.00004 2.90665 R37 2.90946 -0.00000 0.00000 -0.00032 -0.00032 2.90915 R38 2.91377 -0.00005 0.00000 -0.00025 -0.00025 2.91352 R39 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 R40 2.90854 -0.00001 0.00000 -0.00002 -0.00002 2.90853 R41 2.90898 0.00003 0.00000 0.00015 0.00015 2.90913 R42 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 R43 2.09012 0.00000 0.00000 0.00001 0.00001 2.09013 R44 2.90852 -0.00001 0.00000 -0.00007 -0.00007 2.90844 R45 2.08431 -0.00003 0.00000 -0.00027 -0.00027 2.08404 R46 2.08717 0.00001 0.00000 0.00018 0.00018 2.08734 R47 2.90944 0.00000 0.00000 0.00007 0.00007 2.90951 R48 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 R49 2.90959 0.00000 0.00000 0.00003 0.00003 2.90961 R50 2.09020 -0.00000 0.00000 0.00001 0.00001 2.09021 R51 2.09034 -0.00000 0.00000 0.00002 0.00002 2.09035 R52 2.90915 -0.00001 0.00000 -0.00005 -0.00005 2.90911 R53 2.07970 0.00002 0.00000 -0.00007 -0.00007 2.07963 R54 2.08430 0.00004 0.00000 0.00009 0.00009 2.08439 R55 2.90466 0.00000 0.00000 -0.00006 -0.00006 2.90460 R56 2.09043 -0.00001 0.00000 -0.00006 -0.00006 2.09036 R57 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 R58 2.90853 -0.00001 0.00000 0.00002 0.00002 2.90855 R59 2.08839 0.00000 0.00000 0.00002 0.00002 2.08840 R60 2.08455 0.00001 0.00000 -0.00019 -0.00019 2.08436 R61 2.09040 0.00000 0.00000 0.00032 0.00032 2.09072 R62 2.90655 0.00005 0.00000 0.00041 0.00041 2.90696 R63 2.91273 0.00006 0.00000 0.00043 0.00043 2.91315 R64 2.08752 -0.00001 0.00000 -0.00007 -0.00007 2.08744 R65 2.91076 -0.00000 0.00000 0.00001 0.00001 2.91077 R66 2.90858 0.00000 0.00000 -0.00002 -0.00002 2.90855 R67 2.90838 0.00000 0.00000 0.00007 0.00007 2.90845 R68 2.93336 -0.00000 0.00000 0.00040 0.00040 2.93375 R69 2.08461 -0.00002 0.00000 -0.00011 -0.00011 2.08450 R70 2.08508 -0.00003 0.00000 -0.00009 -0.00009 2.08499 R71 2.90705 -0.00000 0.00000 -0.00017 -0.00017 2.90688 R72 2.08984 0.00000 0.00000 -0.00001 -0.00001 2.08983 R73 2.09022 0.00000 0.00000 0.00001 0.00001 2.09022 R74 2.91062 -0.00003 0.00000 -0.00010 -0.00010 2.91052 R75 2.08768 0.00000 0.00000 -0.00001 -0.00001 2.08767 R76 2.90834 0.00002 0.00000 -0.00002 -0.00002 2.90832 R77 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 R78 2.08987 -0.00000 0.00000 -0.00002 -0.00002 2.08984 R79 2.90879 0.00002 0.00000 0.00001 0.00001 2.90880 R80 2.08982 -0.00001 0.00000 -0.00003 -0.00003 2.08979 R81 2.08984 0.00000 0.00000 -0.00001 -0.00001 2.08982 R82 2.90869 -0.00002 0.00000 -0.00014 -0.00014 2.90856 R83 2.09089 -0.00001 0.00000 -0.00009 -0.00009 2.09081 R84 2.08683 -0.00003 0.00000 -0.00007 -0.00007 2.08675 R85 2.90774 -0.00001 0.00000 -0.00004 -0.00004 2.90770 R86 2.08793 -0.00000 0.00000 -0.00002 -0.00002 2.08791 R87 2.90156 0.00001 0.00000 0.00029 0.00029 2.90186 R88 2.08354 0.00006 0.00000 0.00019 0.00019 2.08372 R89 2.08251 0.00005 0.00000 -0.00014 -0.00014 2.08237 R90 2.08606 -0.00002 0.00000 -0.00011 -0.00011 2.08595 R91 2.08296 0.00001 0.00000 0.00002 0.00002 2.08298 R92 2.92796 0.00002 0.00000 -0.00414 -0.00413 2.92382 R93 2.08252 0.00005 0.00000 0.00053 0.00053 2.08304 R94 2.08145 -0.00002 0.00000 0.00021 0.00021 2.08166 R95 2.08225 0.00002 0.00000 0.00016 0.00016 2.08241 R96 2.08335 -0.00002 0.00000 0.00016 0.00016 2.08351 R97 2.92084 -0.00045 0.00000 0.00013 0.00013 2.92096 R98 2.91797 -0.00039 0.00000 -0.00090 -0.00090 2.91707 R99 2.91694 0.00094 0.00000 0.00114 0.00114 2.91809 R100 2.08833 -0.00003 0.00000 -0.00010 -0.00010 2.08824 R101 2.08530 0.00014 0.00000 0.00082 0.00082 2.08612 R102 2.08634 -0.00004 0.00000 -0.00014 -0.00014 2.08620 R103 2.08809 0.00002 0.00000 0.00015 0.00015 2.08824 R104 2.08613 0.00011 0.00000 -0.00002 -0.00002 2.08611 R105 2.08629 -0.00015 0.00000 -0.00023 -0.00023 2.08606 R106 2.08583 0.00006 0.00000 -0.00009 -0.00009 2.08573 R107 2.08560 0.00013 0.00000 0.00070 0.00070 2.08630 R108 2.08833 -0.00004 0.00000 -0.00015 -0.00015 2.08818 R109 2.68532 0.00006 0.00000 0.00038 0.00038 2.68570 R110 2.68953 0.00014 0.00000 0.00090 0.00090 2.69043 R111 2.09666 -0.00001 0.00000 0.00012 0.00012 2.09678 R112 2.89966 0.00011 0.00000 -0.00025 -0.00025 2.89941 R113 2.07532 -0.00000 0.00000 -0.00009 -0.00009 2.07522 R114 2.09095 0.00001 0.00000 -0.00041 -0.00041 2.09055 R115 2.07679 0.00002 0.00000 0.00010 0.00010 2.07689 R116 2.91959 -0.00008 0.00000 0.00038 0.00038 2.91997 R117 2.08176 0.00004 0.00000 0.00009 0.00009 2.08184 R118 2.08308 0.00002 0.00000 0.00017 0.00017 2.08325 R119 2.93430 -0.00022 0.00000 -0.00146 -0.00146 2.93284 R120 2.08195 0.00004 0.00000 0.00015 0.00015 2.08211 R121 2.08161 0.00005 0.00000 0.00015 0.00015 2.08176 A1 1.85801 -0.00001 0.00000 0.00194 0.00198 1.85999 A2 1.69072 -0.00011 0.00000 -0.00153 -0.00153 1.68919 A3 1.77477 -0.00034 0.00000 0.00448 0.00444 1.77921 A4 2.03759 -0.00056 0.00000 -0.00435 -0.00435 2.03323 A5 2.03526 0.00030 0.00000 -0.00128 -0.00128 2.03398 A6 1.99947 0.00058 0.00000 0.00245 0.00244 2.00191 A7 2.45157 0.00018 0.00000 0.00396 0.00393 2.45550 A8 2.31037 -0.00008 0.00000 0.00088 0.00078 2.31115 A9 1.56182 -0.00009 0.00000 -0.00460 -0.00455 1.55727 A10 1.67994 -0.00008 0.00000 0.00409 0.00407 1.68401 A11 1.63079 0.00003 0.00000 -0.00544 -0.00533 1.62546 A12 1.55073 0.00003 0.00000 0.00365 0.00354 1.55427 A13 1.94629 -0.00015 0.00000 -0.01431 -0.01429 1.93199 A14 2.40204 -0.00001 0.00000 0.01442 0.01434 2.41639 A15 1.55577 0.00023 0.00000 0.01172 0.01184 1.56761 A16 1.47217 -0.00008 0.00000 -0.00374 -0.00364 1.46853 A17 1.92243 0.00019 0.00000 0.00129 0.00130 1.92373 A18 2.16376 -0.00006 0.00000 0.00956 0.00957 2.17334 A19 1.61685 0.00004 0.00000 -0.00078 -0.00102 1.61584 A20 2.46245 0.00004 0.00000 -0.00839 -0.00815 2.45430 A21 1.85066 0.00014 0.00000 -0.00097 -0.00106 1.84961 A22 1.81361 -0.00004 0.00000 0.00028 0.00034 1.81396 A23 1.61219 -0.00004 0.00000 -0.00377 -0.00378 1.60841 A24 2.10950 -0.00020 0.00000 0.00039 0.00041 2.10990 A25 2.04756 -0.00002 0.00000 0.00060 0.00059 2.04816 A26 1.93656 0.00019 0.00000 0.00179 0.00177 1.93833 A27 2.15222 0.00004 0.00000 -0.02576 -0.02520 2.12702 A28 2.21343 -0.00008 0.00000 -0.00191 -0.00224 2.21119 A29 1.87150 0.00003 0.00000 0.01561 0.01452 1.88602 A30 2.05890 0.00000 0.00000 -0.00340 -0.00341 2.05549 A31 1.92878 -0.00006 0.00000 0.00617 0.00618 1.93496 A32 1.92057 0.00001 0.00000 0.00036 0.00036 1.92093 A33 1.91224 -0.00008 0.00000 -0.00063 -0.00024 1.91200 A34 1.87248 0.00006 0.00000 -0.00271 -0.00230 1.87018 A35 1.85031 0.00002 0.00000 0.00725 0.00598 1.85630 A36 1.90160 0.00001 0.00000 -0.00154 -0.00172 1.89988 A37 1.93550 -0.00006 0.00000 0.00247 0.00270 1.93820 A38 1.98915 0.00004 0.00000 -0.00471 -0.00432 1.98483 A39 1.91627 -0.00001 0.00000 0.00088 0.00090 1.91717 A40 1.86660 -0.00001 0.00000 -0.00133 -0.00123 1.86537 A41 1.81797 -0.00003 0.00000 0.00324 0.00291 1.82087 A42 1.91512 -0.00004 0.00000 -0.00191 -0.00190 1.91321 A43 1.93737 -0.00010 0.00000 -0.00054 -0.00050 1.93687 A44 2.00564 0.00018 0.00000 -0.00003 0.00012 2.00576 A45 2.16252 0.00003 0.00000 0.00774 0.00731 2.16982 A46 1.87370 -0.00003 0.00000 -0.00054 -0.00054 1.87317 A47 1.91213 -0.00001 0.00000 0.00047 0.00047 1.91261 A48 1.82819 0.00004 0.00000 -0.00040 -0.00040 1.82778 A49 1.92423 -0.00004 0.00000 -0.00065 -0.00065 1.92358 A50 1.97398 0.00002 0.00000 0.00060 0.00060 1.97458 A51 1.94712 0.00003 0.00000 0.00049 0.00050 1.94761 A52 1.87381 -0.00002 0.00000 -0.00090 -0.00090 1.87291 A53 1.90556 0.00007 0.00000 0.00068 0.00068 1.90624 A54 1.85907 -0.00005 0.00000 -0.00045 -0.00045 1.85862 A55 1.89582 -0.00001 0.00000 0.00031 0.00031 1.89612 A56 1.96722 0.00001 0.00000 0.00003 0.00003 1.96726 A57 1.95948 0.00001 0.00000 0.00028 0.00028 1.95977 A58 1.87412 0.00001 0.00000 -0.00007 -0.00007 1.87405 A59 1.91082 -0.00001 0.00000 -0.00021 -0.00021 1.91061 A60 1.92142 0.00001 0.00000 -0.00010 -0.00010 1.92132 A61 1.89882 -0.00001 0.00000 -0.00007 -0.00007 1.89875 A62 1.92910 -0.00000 0.00000 0.00024 0.00024 1.92934 A63 1.92859 0.00001 0.00000 0.00020 0.00020 1.92879 A64 1.88167 0.00001 0.00000 0.00051 0.00051 1.88217 A65 1.98567 0.00004 0.00000 0.00052 0.00052 1.98620 A66 1.90794 -0.00006 0.00000 -0.00088 -0.00088 1.90706 A67 1.88950 -0.00001 0.00000 -0.00033 -0.00033 1.88917 A68 1.89066 0.00001 0.00000 -0.00017 -0.00017 1.89049 A69 1.90611 0.00001 0.00000 0.00033 0.00033 1.90644 A70 1.90759 0.00001 0.00000 0.00014 0.00014 1.90772 A71 1.90876 0.00000 0.00000 -0.00028 -0.00028 1.90848 A72 1.90965 -0.00001 0.00000 0.00025 0.00025 1.90990 A73 1.91367 -0.00000 0.00000 0.00001 0.00001 1.91368 A74 1.91374 0.00000 0.00000 0.00000 0.00000 1.91375 A75 1.91038 0.00000 0.00000 -0.00011 -0.00011 1.91026 A76 1.91937 0.00000 0.00000 0.00001 0.00001 1.91939 A77 1.92265 0.00000 0.00000 0.00008 0.00008 1.92273 A78 1.90950 -0.00001 0.00000 -0.00007 -0.00007 1.90943 A79 1.87080 -0.00000 0.00000 -0.00002 -0.00002 1.87079 A80 1.91930 -0.00000 0.00000 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D367 -2.35457 -0.00004 0.00000 -0.05883 -0.05881 -2.41338 D368 1.81311 -0.00006 0.00000 -0.06039 -0.06049 1.75262 D369 1.85790 -0.00004 0.00000 -0.06519 -0.06530 1.79260 D370 -0.26698 -0.00002 0.00000 -0.06311 -0.06317 -0.33016 D371 -2.38249 -0.00004 0.00000 -0.06467 -0.06485 -2.44734 D372 -2.32874 0.00002 0.00000 -0.06538 -0.06528 -2.39403 D373 1.82956 0.00004 0.00000 -0.06329 -0.06316 1.76640 D374 -0.28595 0.00002 0.00000 -0.06486 -0.06484 -0.35079 D375 3.13750 -0.00016 0.00000 0.00399 0.00396 3.14146 D376 -1.05116 -0.00018 0.00000 0.00372 0.00369 -1.04747 D377 1.04284 -0.00018 0.00000 0.00400 0.00397 1.04680 D378 1.03924 0.00037 0.00000 0.01530 0.01527 1.05451 D379 3.13377 0.00035 0.00000 0.01502 0.01499 -3.13442 D380 -1.05542 0.00035 0.00000 0.01530 0.01527 -1.04014 D381 -1.06310 -0.00006 0.00000 0.01130 0.01136 -1.05174 D382 1.03143 -0.00009 0.00000 0.01103 0.01109 1.04252 D383 3.12542 -0.00009 0.00000 0.01131 0.01137 3.13679 D384 -3.13914 0.00027 0.00000 0.00570 0.00567 -3.13347 D385 -1.04606 0.00030 0.00000 0.00584 0.00581 -1.04025 D386 1.05057 0.00030 0.00000 0.00579 0.00577 1.05634 D387 -1.05046 -0.00028 0.00000 -0.00546 -0.00549 -1.05595 D388 1.04261 -0.00025 0.00000 -0.00532 -0.00535 1.03726 D389 3.13925 -0.00025 0.00000 -0.00537 -0.00540 3.13385 D390 1.05098 -0.00007 0.00000 -0.00142 -0.00136 1.04962 D391 -3.13913 -0.00005 0.00000 -0.00128 -0.00122 -3.14035 D392 -1.04250 -0.00004 0.00000 -0.00133 -0.00127 -1.04376 D393 -1.05791 -0.00010 0.00000 -0.00186 -0.00180 -1.05971 D394 1.03848 -0.00008 0.00000 -0.00118 -0.00112 1.03735 D395 3.13211 -0.00009 0.00000 -0.00169 -0.00163 3.13048 D396 -3.13431 -0.00023 0.00000 -0.00528 -0.00532 -3.13963 D397 -1.03792 -0.00021 0.00000 -0.00460 -0.00464 -1.04256 D398 1.05571 -0.00023 0.00000 -0.00511 -0.00515 1.05056 D399 1.03873 0.00029 0.00000 0.00100 0.00098 1.03971 D400 3.13512 0.00032 0.00000 0.00167 0.00166 3.13678 D401 -1.05443 0.00030 0.00000 0.00116 0.00115 -1.05328 D402 -1.58832 -0.00002 0.00000 0.01457 0.01458 -1.57374 D403 2.61676 0.00005 0.00000 0.01577 0.01579 2.63254 D404 0.47984 -0.00002 0.00000 0.01405 0.01406 0.49390 D405 1.33634 0.00003 0.00000 0.00081 0.00081 1.33715 D406 -0.74177 0.00010 0.00000 0.00201 0.00201 -0.73975 D407 -2.87869 0.00003 0.00000 0.00029 0.00029 -2.87840 D408 1.50701 0.00007 0.00000 -0.02121 -0.02121 1.48580 D409 -0.54565 0.00005 0.00000 -0.02084 -0.02084 -0.56649 D410 -2.68583 0.00002 0.00000 -0.02104 -0.02103 -2.70686 D411 -1.43104 0.00001 0.00000 -0.00879 -0.00879 -1.43983 D412 2.79949 -0.00001 0.00000 -0.00842 -0.00842 2.79106 D413 0.65931 -0.00004 0.00000 -0.00862 -0.00862 0.65069 D414 2.63909 -0.00008 0.00000 0.00544 0.00544 2.64453 D415 -1.54958 -0.00003 0.00000 0.00652 0.00652 -1.54306 D416 0.51078 -0.00006 0.00000 0.00544 0.00544 0.51623 D417 0.57985 0.00000 0.00000 0.00653 0.00653 0.58638 D418 2.67438 0.00006 0.00000 0.00761 0.00761 2.68199 D419 -1.54845 0.00002 0.00000 0.00653 0.00653 -1.54192 D420 -1.59203 -0.00002 0.00000 0.00636 0.00635 -1.58567 D421 0.50249 0.00003 0.00000 0.00743 0.00744 0.50993 D422 2.56285 -0.00000 0.00000 0.00636 0.00636 2.56921 D423 -0.30663 0.00000 0.00000 0.01146 0.01146 -0.29517 D424 -2.41710 0.00004 0.00000 0.01392 0.01392 -2.40318 D425 1.77627 0.00001 0.00000 0.01333 0.01333 1.78959 D426 1.76072 -0.00002 0.00000 0.01183 0.01182 1.77255 D427 -0.34974 0.00002 0.00000 0.01428 0.01428 -0.33546 D428 -2.43956 -0.00001 0.00000 0.01369 0.01369 -2.42587 D429 -2.37079 -0.00001 0.00000 0.01153 0.01153 -2.35925 D430 1.80193 0.00004 0.00000 0.01399 0.01399 1.81592 D431 -0.28789 0.00000 0.00000 0.01340 0.01340 -0.27449 D432 -0.12038 0.00003 0.00000 -0.00999 -0.01000 -0.13037 D433 1.97420 0.00005 0.00000 -0.01159 -0.01159 1.96261 D434 -2.20654 0.00006 0.00000 -0.01178 -0.01178 -2.21832 D435 -2.23706 -0.00002 0.00000 -0.01109 -0.01108 -2.24814 D436 -0.14248 -0.00000 0.00000 -0.01268 -0.01268 -0.15516 D437 1.95997 0.00001 0.00000 -0.01287 -0.01287 1.94710 D438 1.93230 -0.00001 0.00000 -0.01135 -0.01135 1.92095 D439 -2.25630 0.00001 0.00000 -0.01295 -0.01295 -2.26925 D440 -0.15386 0.00002 0.00000 -0.01314 -0.01314 -0.16700 Item Value Threshold Converged? Maximum Force 0.001686 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.265076 0.001800 NO RMS Displacement 0.037606 0.001200 NO Predicted change in Energy=-1.825904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.471560 1.131787 0.672604 2 1 0 0.883669 0.018196 0.034043 3 8 0 -0.784305 0.980934 0.898877 4 3 0 -2.110582 -0.264308 0.188676 5 8 0 -0.662440 -1.334056 -0.567399 6 6 0 0.529607 -1.336538 -0.136183 7 8 0 -3.519620 -1.535971 -0.802273 8 8 0 -2.706085 -1.025981 1.998729 9 6 0 -4.842896 -1.722815 -0.306882 10 1 0 -5.562032 -1.192541 -0.961483 11 1 0 -4.879521 -1.275773 0.696517 12 6 0 -3.220366 -2.615529 -1.678892 13 1 0 -3.682066 -2.433526 -2.672460 14 1 0 -2.127560 -2.649880 -1.780863 15 6 0 -2.355238 -0.294239 3.178455 16 1 0 -2.106418 0.728988 2.866717 17 1 0 -3.215460 -0.283073 3.878630 18 6 0 -2.304288 -2.401897 2.133264 19 1 0 -1.672923 -2.645368 1.264314 20 1 0 -3.200533 -3.046196 2.109845 21 6 0 1.371606 1.007419 1.839097 22 6 0 2.063439 0.801950 2.817270 23 6 0 0.544512 3.612293 0.316325 24 1 0 1.144213 3.731166 1.237508 25 1 0 -0.518058 3.623723 0.611332 26 6 0 0.866282 2.245515 -0.336167 27 6 0 0.845511 4.760623 -0.661734 28 1 0 0.606641 5.724890 -0.177642 29 6 0 2.336351 4.728235 -1.042856 30 1 0 2.960065 4.868322 -0.140442 31 1 0 2.571165 5.558705 -1.734616 32 6 0 2.356594 2.234610 -0.721880 33 1 0 2.616020 1.269080 -1.187358 34 1 0 2.980360 2.334073 0.184268 35 6 0 2.665589 3.378467 -1.705052 36 1 0 3.736867 3.348349 -1.973512 37 6 0 1.809945 3.207692 -2.973668 38 1 0 2.040504 4.011256 -3.697939 39 1 0 2.051380 2.246479 -3.464978 40 6 0 0.010757 2.103761 -1.610933 41 1 0 -1.052780 2.109378 -1.328186 42 1 0 0.210330 1.126395 -2.081630 43 6 0 -0.011440 4.591472 -1.929373 44 1 0 -1.085317 4.627793 -1.666530 45 1 0 0.181852 5.423306 -2.632394 46 6 0 0.318177 3.243550 -2.595254 47 1 0 -0.298728 3.118720 -3.503642 48 6 0 3.042128 -1.630059 -0.336332 49 1 0 3.210341 -0.541992 -0.269862 50 1 0 3.050616 -2.016930 0.700150 51 6 0 4.165847 -2.288904 -1.154585 52 1 0 5.140560 -2.063758 -0.686137 53 6 0 1.670848 -1.912816 -0.981383 54 6 0 1.661946 -1.386540 -2.427669 55 1 0 1.799325 -0.292059 -2.424981 56 1 0 0.677186 -1.587112 -2.883030 57 6 0 4.142761 -1.734452 -2.591461 58 1 0 4.962505 -2.181933 -3.183723 59 1 0 4.310171 -0.641194 -2.576820 60 6 0 2.784136 -2.048524 -3.245410 61 1 0 2.768620 -1.651330 -4.276170 62 6 0 2.567915 -3.571985 -3.275155 63 1 0 1.600637 -3.806524 -3.756978 64 1 0 3.358901 -4.057480 -3.876525 65 6 0 3.947889 -3.812151 -1.188737 66 1 0 3.979639 -4.221174 -0.161782 67 1 0 4.759267 -4.300473 -1.759871 68 6 0 1.465278 -3.451039 -1.023729 69 1 0 1.452267 -3.850294 0.008047 70 1 0 0.480725 -3.671467 -1.472575 71 6 0 2.586561 -4.120817 -1.837172 72 1 0 2.421458 -5.213161 -1.853639 73 1 0 0.683547 -1.557860 0.954788 74 6 0 -1.166154 -1.048206 3.762756 75 6 0 -1.545008 -2.506720 3.467353 76 6 0 -5.101469 -3.249930 -0.318506 77 6 0 -3.843437 -3.837704 -1.000980 78 1 0 -6.015790 -3.486974 -0.886739 79 1 0 -5.233063 -3.647737 0.700262 80 1 0 -4.079096 -4.643220 -1.715079 81 1 0 -3.145310 -4.240732 -0.248787 82 1 0 -1.012348 -0.847178 4.835970 83 1 0 -0.253503 -0.759449 3.216895 84 1 0 -2.204951 -2.899943 4.260014 85 1 0 -0.669653 -3.172686 3.395003 86 6 0 2.888047 0.512364 4.002403 87 6 0 3.008172 -1.020884 4.157104 88 1 0 3.623641 -1.267788 5.041053 89 1 0 2.012501 -1.480114 4.285162 90 1 0 3.481229 -1.468600 3.265748 91 6 0 4.292340 1.125289 3.814989 92 1 0 4.923645 0.907180 4.695336 93 1 0 4.785896 0.707605 2.920236 94 1 0 4.229969 2.220802 3.694362 95 6 0 2.217993 1.112689 5.257450 96 1 0 2.121163 2.208291 5.165361 97 1 0 1.209391 0.688194 5.403701 98 1 0 2.823545 0.890968 6.154784 99 8 0 -3.370992 1.236308 -0.395928 100 6 0 -3.968463 1.448689 -1.667843 101 1 0 -3.303234 2.084334 -2.287980 102 6 0 -3.558525 2.438947 0.342622 103 1 0 -2.772641 3.166207 0.064569 104 1 0 -3.446101 2.198896 1.409219 105 6 0 -5.286116 2.169831 -1.355075 106 1 0 -5.607449 2.824235 -2.181007 107 1 0 -6.085409 1.431951 -1.176279 108 6 0 -4.962049 2.949927 -0.053113 109 1 0 -4.954939 4.040360 -0.210831 110 1 0 -5.702906 2.732116 0.732540 111 1 0 -4.080776 0.468446 -2.149992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0712056 0.0613324 0.0546351 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6631.4527814075 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6631.1910250299 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70981 LenP2D= 175260. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006032 0.001634 0.000150 Ang= 0.72 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 104997168. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 5910. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 5914 4002. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 5910. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 4517 4449. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -1945.79203646 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70981 LenP2D= 175260. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000021632 0.000067389 0.000010974 2 1 -0.000008600 0.000063055 0.000050722 3 8 0.000025612 -0.000028501 0.000055228 4 3 -0.000072671 0.000020497 -0.000005590 5 8 -0.000134724 0.000008055 -0.000008523 6 6 0.000111289 0.000000697 0.000002769 7 8 0.000201696 0.000308478 -0.000388687 8 8 -0.000056872 -0.000032091 0.000039628 9 6 0.000066211 -0.000426522 0.000385331 10 1 -0.000103764 -0.000032481 -0.000112492 11 1 0.000115331 -0.000062316 0.000079316 12 6 -0.000371269 -0.000162356 0.000138425 13 1 -0.000044016 -0.000010814 0.000056963 14 1 0.000019454 0.000027562 0.000053042 15 6 -0.000015227 -0.000023303 -0.000001933 16 1 -0.000019039 0.000009809 -0.000006095 17 1 0.000003615 0.000008434 0.000000713 18 6 -0.000005805 -0.000033929 0.000022360 19 1 -0.000003374 0.000002721 -0.000011945 20 1 -0.000117203 0.000040499 0.000048026 21 6 0.000025112 0.000004928 -0.000013113 22 6 -0.000250213 -0.000319652 -0.000276000 23 6 -0.000002258 -0.000006409 -0.000006098 24 1 -0.000000525 -0.000000322 -0.000003686 25 1 -0.000006029 -0.000002952 0.000011648 26 6 -0.000010134 -0.000016946 -0.000024248 27 6 0.000000897 0.000004312 0.000004652 28 1 0.000001104 0.000000022 0.000001779 29 6 0.000003078 -0.000001047 -0.000001093 30 1 0.000000874 0.000002049 0.000000463 31 1 0.000002310 0.000000595 0.000000686 32 6 0.000007130 -0.000008010 0.000002046 33 1 -0.000003155 -0.000007991 0.000001479 34 1 -0.000000584 0.000007297 0.000003966 35 6 -0.000004115 0.000007937 0.000007166 36 1 0.000001708 0.000002274 -0.000001075 37 6 0.000002828 0.000000940 -0.000002543 38 1 0.000000951 0.000001642 -0.000000215 39 1 0.000002354 0.000001253 0.000000750 40 6 0.000001747 -0.000005866 0.000001616 41 1 0.000001959 0.000009014 -0.000002996 42 1 0.000002157 -0.000007768 0.000007012 43 6 0.000006238 -0.000008141 -0.000009463 44 1 -0.000000577 -0.000003181 -0.000000262 45 1 0.000002636 0.000001612 0.000000843 46 6 -0.000002436 0.000000158 0.000007611 47 1 0.000000514 0.000000871 -0.000000290 48 6 -0.000030713 0.000006528 -0.000022855 49 1 0.000001289 0.000022118 -0.000004870 50 1 -0.000003489 -0.000012801 -0.000026611 51 6 -0.000014054 0.000003307 -0.000007892 52 1 0.000001346 -0.000002320 -0.000014077 53 6 0.000005705 0.000015209 0.000012946 54 6 -0.000007323 0.000002131 -0.000001590 55 1 0.000011697 0.000008509 -0.000002081 56 1 0.000008192 0.000008302 0.000013628 57 6 0.000001116 -0.000003396 -0.000004125 58 1 0.000002080 0.000002484 -0.000003480 59 1 -0.000000070 0.000001063 -0.000001417 60 6 -0.000003248 -0.000002047 0.000002221 61 1 0.000000594 0.000001566 -0.000000384 62 6 0.000005054 -0.000005506 -0.000003194 63 1 0.000000358 0.000001433 -0.000001241 64 1 -0.000000054 0.000002773 0.000000102 65 6 0.000003373 0.000001606 -0.000003776 66 1 -0.000000483 0.000001284 -0.000002953 67 1 0.000000811 0.000000805 -0.000002656 68 6 0.000000352 0.000001909 0.000010365 69 1 0.000000944 -0.000000413 -0.000002399 70 1 -0.000008459 -0.000003339 -0.000000989 71 6 -0.000000939 0.000004539 -0.000001293 72 1 0.000001008 0.000002148 -0.000002452 73 1 0.000041577 0.000019707 -0.000004343 74 6 -0.000006177 0.000019859 -0.000046528 75 6 0.000022960 0.000023773 0.000027320 76 6 0.000070316 0.000275302 -0.000129246 77 6 0.000134671 -0.000131066 -0.000102203 78 1 0.000037979 -0.000042221 -0.000035790 79 1 -0.000106143 0.000196489 0.000041486 80 1 0.000091007 0.000082905 -0.000098287 81 1 0.000029491 -0.000073310 -0.000009473 82 1 0.000006899 0.000000137 0.000004378 83 1 -0.000023165 -0.000006809 0.000007806 84 1 -0.000004425 0.000006889 0.000006161 85 1 -0.000005178 -0.000010973 0.000000140 86 6 0.000431797 0.000140048 0.000356621 87 6 -0.000356462 0.000035017 -0.000262480 88 1 0.000022384 -0.000018456 -0.000006496 89 1 0.000106959 0.000000188 0.000007818 90 1 -0.000028289 -0.000009414 0.000053674 91 6 0.000089936 -0.000157779 -0.000058075 92 1 0.000023127 -0.000028735 0.000022885 93 1 0.000018581 -0.000010694 -0.000009975 94 1 0.000032456 -0.000034187 0.000004902 95 6 -0.000171261 0.000367005 0.000083798 96 1 -0.000026873 -0.000070868 0.000054609 97 1 0.000071257 -0.000012865 0.000009888 98 1 0.000012565 0.000013347 0.000003360 99 8 0.000163614 -0.000070476 0.000057658 100 6 0.000003919 -0.000010106 -0.000028213 101 1 -0.000008209 0.000002522 0.000015959 102 6 -0.000063645 0.000032576 -0.000000510 103 1 -0.000011528 0.000001777 0.000019926 104 1 0.000030780 -0.000016399 -0.000004685 105 6 -0.000016624 0.000068522 -0.000010288 106 1 0.000024717 -0.000000417 0.000006565 107 1 -0.000019561 -0.000016923 0.000024179 108 6 0.000017583 -0.000038382 -0.000014428 109 1 -0.000021332 -0.000003212 -0.000031855 110 1 0.000013060 0.000013138 0.000008855 111 1 0.000000305 0.000004696 -0.000012904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431797 RMS 0.000082308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532315 RMS 0.000052875 Search for a saddle point. Step number 31 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 26 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02066 -0.00019 0.00004 0.00052 0.00064 Eigenvalues --- 0.00075 0.00109 0.00165 0.00239 0.00269 Eigenvalues --- 0.00324 0.00380 0.00389 0.00413 0.00429 Eigenvalues --- 0.00432 0.00500 0.00539 0.00588 0.00635 Eigenvalues --- 0.00643 0.00768 0.00847 0.00882 0.00896 Eigenvalues --- 0.00908 0.00923 0.00941 0.00985 0.01019 Eigenvalues --- 0.01038 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01127 0.01290 0.01418 0.01505 0.01653 Eigenvalues --- 0.01961 0.02032 0.02077 0.02103 0.02129 Eigenvalues --- 0.02154 0.02160 0.02177 0.02280 0.02428 Eigenvalues --- 0.02552 0.02802 0.02902 0.03157 0.03158 Eigenvalues --- 0.03237 0.03312 0.03350 0.03424 0.03439 Eigenvalues --- 0.03585 0.03663 0.03683 0.03815 0.03835 Eigenvalues --- 0.03841 0.03846 0.03862 0.03865 0.03889 Eigenvalues --- 0.03913 0.03926 0.03966 0.03974 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04152 Eigenvalues --- 0.04177 0.04203 0.04221 0.04366 0.04406 Eigenvalues --- 0.04449 0.04479 0.04503 0.04510 0.04519 Eigenvalues --- 0.04519 0.04549 0.04610 0.04616 0.04628 Eigenvalues --- 0.04629 0.04637 0.04653 0.04721 0.04925 Eigenvalues --- 0.05052 0.05076 0.05109 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05275 0.05323 0.05406 Eigenvalues --- 0.05440 0.05621 0.05629 0.05804 0.05834 Eigenvalues --- 0.05896 0.05985 0.05997 0.06008 0.06012 Eigenvalues --- 0.06061 0.06067 0.06093 0.06126 0.06208 Eigenvalues --- 0.06256 0.06269 0.06295 0.06396 0.06677 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06989 0.07013 0.07018 0.07076 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07651 0.07711 0.07723 0.07741 0.07752 Eigenvalues --- 0.07783 0.07874 0.07899 0.07930 0.07972 Eigenvalues --- 0.07979 0.08051 0.08094 0.08133 0.08146 Eigenvalues --- 0.08162 0.08233 0.08248 0.08289 0.08315 Eigenvalues --- 0.08389 0.08493 0.08671 0.08757 0.08922 Eigenvalues --- 0.09013 0.09024 0.09148 0.09298 0.09382 Eigenvalues --- 0.09398 0.09857 0.09883 0.10021 0.10089 Eigenvalues --- 0.10180 0.10286 0.10443 0.11222 0.11544 Eigenvalues --- 0.12124 0.12127 0.12238 0.12685 0.14045 Eigenvalues --- 0.14295 0.14864 0.14874 0.15502 0.16026 Eigenvalues --- 0.17057 0.17253 0.17367 0.17453 0.17595 Eigenvalues --- 0.17736 0.18288 0.18932 0.19593 0.20671 Eigenvalues --- 0.20795 0.20911 0.20961 0.21149 0.21152 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22670 0.22761 0.22906 0.23203 0.23289 Eigenvalues --- 0.24207 0.24356 0.24439 0.24477 0.24526 Eigenvalues --- 0.24565 0.24588 0.24651 0.24871 0.24932 Eigenvalues --- 0.26083 0.26800 0.26847 0.26902 0.26958 Eigenvalues --- 0.27123 0.27156 0.27597 0.27618 0.27782 Eigenvalues --- 0.27914 0.27990 0.28168 0.28227 0.28856 Eigenvalues --- 0.29248 0.29328 0.29822 0.30074 0.30302 Eigenvalues --- 0.30491 0.30742 0.30841 0.31206 0.31323 Eigenvalues --- 0.32018 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32518 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33054 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33218 0.33268 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33487 0.33501 0.33509 0.33550 0.33720 Eigenvalues --- 0.33763 0.33783 0.33813 0.33820 0.33866 Eigenvalues --- 0.33872 0.33912 0.33936 0.34011 0.34095 Eigenvalues --- 0.34310 0.34496 0.34721 0.34836 0.35103 Eigenvalues --- 0.35191 0.35341 0.35407 0.35668 0.51573 Eigenvalues --- 0.62411 1.06217 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D66 1 -0.56282 0.55465 -0.12286 -0.12184 0.11832 D65 D73 D75 D63 D23 1 -0.11698 0.11674 -0.11618 0.11346 -0.11297 RFO step: Lambda0=2.260201430D-08 Lambda=-3.04180567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06175069 RMS(Int)= 0.00178816 Iteration 2 RMS(Cart)= 0.00294377 RMS(Int)= 0.00021934 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00021932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54775 0.00009 0.00000 -0.00557 -0.00554 2.54222 R2 2.42825 -0.00002 0.00000 0.00075 0.00076 2.42901 R3 2.79415 0.00002 0.00000 0.00037 0.00036 2.79451 R4 2.93596 0.00002 0.00000 0.00090 0.00090 2.93686 R5 2.66555 0.00005 0.00000 0.00886 0.00889 2.67444 R6 3.69055 -0.00001 0.00000 -0.00185 -0.00187 3.68868 R7 3.69011 0.00000 0.00000 0.00456 0.00465 3.69476 R8 4.04617 -0.00018 0.00000 0.01496 0.01491 4.06108 R9 3.87788 -0.00002 0.00000 0.00454 0.00454 3.88243 R10 3.86459 -0.00005 0.00000 -0.01380 -0.01380 3.85079 R11 2.39551 0.00014 0.00000 -0.00057 -0.00057 2.39494 R12 4.37114 0.00000 0.00000 -0.02301 -0.02294 4.34820 R13 2.89621 -0.00003 0.00000 -0.00111 -0.00111 2.89510 R14 2.12365 0.00002 0.00000 -0.00016 -0.00016 2.12349 R15 2.69336 -0.00020 0.00000 0.00450 0.00468 2.69804 R16 2.68810 -0.00014 0.00000 0.00164 0.00181 2.68991 R17 2.70587 -0.00001 0.00000 0.00052 0.00052 2.70639 R18 2.72060 -0.00004 0.00000 -0.00039 -0.00039 2.72022 R19 2.09312 0.00002 0.00000 -0.00104 -0.00104 2.09208 R20 2.07698 -0.00005 0.00000 0.00036 0.00036 2.07733 R21 2.92699 0.00038 0.00000 0.00535 0.00514 2.93213 R22 2.09876 0.00007 0.00000 0.00052 0.00052 2.09928 R23 2.07509 0.00003 0.00000 0.00028 0.00019 2.07528 R24 2.89165 -0.00006 0.00000 -0.00586 -0.00580 2.88585 R25 2.07533 -0.00002 0.00000 -0.00012 -0.00012 2.07521 R26 2.09611 -0.00000 0.00000 -0.00022 -0.00022 2.09589 R27 2.88070 0.00003 0.00000 0.00031 0.00031 2.88101 R28 2.08125 -0.00001 0.00000 -0.00012 -0.00012 2.08113 R29 2.08635 0.00012 0.00000 0.00072 0.00072 2.08707 R30 2.90753 -0.00002 0.00000 -0.00063 -0.00063 2.90690 R31 2.29714 -0.00002 0.00000 -0.00006 -0.00006 2.29708 R32 2.78270 -0.00003 0.00000 0.00006 0.00007 2.78277 R33 2.08928 0.00000 0.00000 0.00009 0.00009 2.08937 R34 2.08403 0.00000 0.00000 -0.00015 -0.00015 2.08388 R35 2.92594 0.00001 0.00000 -0.00026 -0.00026 2.92568 R36 2.90665 0.00000 0.00000 0.00001 0.00001 2.90666 R37 2.90915 0.00000 0.00000 0.00025 0.00025 2.90940 R38 2.91352 0.00000 0.00000 0.00041 0.00041 2.91392 R39 2.08831 -0.00000 0.00000 0.00004 0.00004 2.08835 R40 2.90853 0.00000 0.00000 0.00003 0.00003 2.90856 R41 2.90913 -0.00001 0.00000 -0.00011 -0.00011 2.90902 R42 2.08983 -0.00000 0.00000 0.00002 0.00002 2.08985 R43 2.09013 0.00000 0.00000 0.00002 0.00002 2.09016 R44 2.90844 0.00000 0.00000 0.00008 0.00008 2.90852 R45 2.08404 -0.00001 0.00000 0.00027 0.00027 2.08431 R46 2.08734 -0.00000 0.00000 -0.00010 -0.00010 2.08724 R47 2.90951 -0.00001 0.00000 -0.00013 -0.00013 2.90938 R48 2.08780 0.00000 0.00000 0.00004 0.00004 2.08784 R49 2.90961 -0.00000 0.00000 -0.00010 -0.00010 2.90952 R50 2.09021 -0.00000 0.00000 0.00003 0.00003 2.09024 R51 2.09035 0.00000 0.00000 0.00002 0.00002 2.09037 R52 2.90911 -0.00000 0.00000 0.00001 0.00001 2.90912 R53 2.07963 0.00000 0.00000 0.00030 0.00030 2.07994 R54 2.08439 -0.00000 0.00000 0.00014 0.00014 2.08453 R55 2.90460 0.00000 0.00000 0.00032 0.00032 2.90492 R56 2.09036 0.00000 0.00000 0.00007 0.00007 2.09044 R57 2.09030 -0.00000 0.00000 0.00003 0.00003 2.09033 R58 2.90855 0.00001 0.00000 0.00008 0.00008 2.90863 R59 2.08840 -0.00000 0.00000 0.00001 0.00001 2.08841 R60 2.08436 -0.00002 0.00000 -0.00002 -0.00002 2.08434 R61 2.09072 0.00002 0.00000 -0.00033 -0.00033 2.09039 R62 2.90696 -0.00001 0.00000 -0.00053 -0.00053 2.90643 R63 2.91315 -0.00003 0.00000 -0.00009 -0.00009 2.91306 R64 2.08744 0.00001 0.00000 0.00008 0.00008 2.08752 R65 2.91077 0.00001 0.00000 -0.00002 -0.00002 2.91075 R66 2.90855 0.00000 0.00000 0.00002 0.00002 2.90857 R67 2.90845 0.00001 0.00000 -0.00020 -0.00020 2.90825 R68 2.93375 0.00000 0.00000 -0.00000 -0.00000 2.93375 R69 2.08450 -0.00001 0.00000 0.00002 0.00002 2.08452 R70 2.08499 -0.00000 0.00000 0.00003 0.00003 2.08502 R71 2.90688 -0.00001 0.00000 0.00024 0.00024 2.90713 R72 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 R73 2.09022 0.00000 0.00000 -0.00002 -0.00002 2.09021 R74 2.91052 0.00001 0.00000 0.00009 0.00009 2.91061 R75 2.08767 0.00000 0.00000 -0.00003 -0.00003 2.08765 R76 2.90832 -0.00001 0.00000 0.00006 0.00006 2.90837 R77 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 R78 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 R79 2.90880 -0.00001 0.00000 0.00001 0.00000 2.90881 R80 2.08979 0.00000 0.00000 0.00002 0.00002 2.08981 R81 2.08982 0.00000 0.00000 -0.00001 -0.00001 2.08981 R82 2.90856 0.00001 0.00000 0.00015 0.00015 2.90870 R83 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 R84 2.08675 0.00001 0.00000 0.00010 0.00010 2.08686 R85 2.90770 -0.00000 0.00000 0.00009 0.00009 2.90779 R86 2.08791 0.00000 0.00000 -0.00001 -0.00001 2.08790 R87 2.90186 0.00001 0.00000 0.00016 0.00016 2.90202 R88 2.08372 -0.00000 0.00000 -0.00011 -0.00011 2.08362 R89 2.08237 -0.00001 0.00000 0.00054 0.00054 2.08291 R90 2.08595 0.00000 0.00000 -0.00004 -0.00004 2.08591 R91 2.08298 -0.00001 0.00000 -0.00015 -0.00015 2.08283 R92 2.92382 -0.00001 0.00000 -0.00682 -0.00711 2.91671 R93 2.08304 -0.00006 0.00000 0.00048 0.00048 2.08353 R94 2.08166 0.00004 0.00000 0.00055 0.00055 2.08221 R95 2.08241 -0.00002 0.00000 0.00024 0.00024 2.08265 R96 2.08351 0.00000 0.00000 0.00014 0.00014 2.08365 R97 2.92096 -0.00001 0.00000 -0.00072 -0.00072 2.92024 R98 2.91707 0.00024 0.00000 0.00089 0.00089 2.91796 R99 2.91809 -0.00018 0.00000 0.00009 0.00009 2.91817 R100 2.08824 0.00001 0.00000 0.00012 0.00012 2.08836 R101 2.08612 -0.00009 0.00000 -0.00103 -0.00103 2.08508 R102 2.08620 0.00003 0.00000 0.00015 0.00015 2.08635 R103 2.08824 -0.00001 0.00000 -0.00008 -0.00008 2.08816 R104 2.08611 -0.00000 0.00000 0.00009 0.00009 2.08620 R105 2.08606 0.00003 0.00000 0.00010 0.00010 2.08616 R106 2.08573 0.00008 0.00000 0.00090 0.00090 2.08663 R107 2.08630 -0.00007 0.00000 -0.00082 -0.00082 2.08548 R108 2.08818 0.00001 0.00000 0.00012 0.00012 2.08829 R109 2.68570 -0.00003 0.00000 -0.00005 0.00022 2.68592 R110 2.69043 -0.00001 0.00000 -0.00212 -0.00188 2.68855 R111 2.09678 0.00000 0.00000 -0.00052 -0.00052 2.09626 R112 2.89941 -0.00000 0.00000 0.00592 0.00597 2.90537 R113 2.07522 -0.00000 0.00000 -0.00029 -0.00029 2.07493 R114 2.09055 -0.00000 0.00000 0.00151 0.00151 2.09205 R115 2.07689 0.00001 0.00000 -0.00102 -0.00102 2.07587 R116 2.91997 -0.00001 0.00000 -0.00610 -0.00629 2.91368 R117 2.08184 -0.00001 0.00000 -0.00007 -0.00007 2.08177 R118 2.08325 -0.00000 0.00000 -0.00062 -0.00062 2.08263 R119 2.93284 0.00003 0.00000 0.00295 0.00262 2.93546 R120 2.08211 -0.00000 0.00000 -0.00023 -0.00023 2.08188 R121 2.08176 -0.00001 0.00000 0.00024 0.00024 2.08200 A1 1.85999 0.00001 0.00000 0.00079 0.00077 1.86077 A2 1.68919 -0.00006 0.00000 0.00210 0.00210 1.69129 A3 1.77921 0.00020 0.00000 -0.00008 -0.00013 1.77908 A4 2.03323 0.00015 0.00000 0.00170 0.00168 2.03491 A5 2.03398 -0.00017 0.00000 -0.00089 -0.00084 2.03314 A6 2.00191 -0.00007 0.00000 -0.00273 -0.00273 1.99918 A7 2.45550 -0.00007 0.00000 -0.00218 -0.00219 2.45331 A8 2.31115 0.00005 0.00000 -0.00375 -0.00385 2.30730 A9 1.55727 -0.00002 0.00000 0.00200 0.00200 1.55927 A10 1.68401 0.00016 0.00000 -0.01180 -0.01179 1.67223 A11 1.62546 -0.00001 0.00000 -0.00356 -0.00355 1.62191 A12 1.55427 -0.00001 0.00000 0.00095 0.00084 1.55511 A13 1.93199 0.00005 0.00000 0.00216 0.00221 1.93421 A14 2.41639 0.00002 0.00000 -0.00074 -0.00084 2.41555 A15 1.56761 -0.00024 0.00000 0.00146 0.00153 1.56914 A16 1.46853 0.00010 0.00000 0.00777 0.00781 1.47634 A17 1.92373 -0.00009 0.00000 0.00039 0.00036 1.92409 A18 2.17334 0.00003 0.00000 -0.00585 -0.00589 2.16744 A19 1.61584 -0.00001 0.00000 -0.00190 -0.00208 1.61376 A20 2.45430 -0.00003 0.00000 0.01141 0.01154 2.46583 A21 1.84961 -0.00003 0.00000 -0.00050 -0.00053 1.84908 A22 1.81396 -0.00003 0.00000 -0.00239 -0.00236 1.81159 A23 1.60841 0.00003 0.00000 -0.00145 -0.00145 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-0.00000 0.00000 -0.00001 -0.00001 1.05189 D313 -3.14077 -0.00000 0.00000 0.00012 0.00012 -3.14065 D314 -1.04137 -0.00000 0.00000 -0.00000 -0.00000 -1.04137 D315 -3.11566 -0.00000 0.00000 0.00008 0.00008 -3.11558 D316 -1.02515 -0.00000 0.00000 0.00022 0.00022 -1.02493 D317 1.07424 -0.00000 0.00000 0.00010 0.00010 1.07434 D318 -1.05929 0.00000 0.00000 0.00012 0.00012 -1.05917 D319 1.03122 -0.00000 0.00000 0.00026 0.00026 1.03148 D320 3.13061 -0.00000 0.00000 0.00014 0.00014 3.13075 D321 1.06521 0.00000 0.00000 0.00005 0.00005 1.06526 D322 3.12333 0.00000 0.00000 0.00000 0.00000 3.12333 D323 -1.04569 0.00000 0.00000 -0.00003 -0.00003 -1.04572 D324 -3.12712 -0.00000 0.00000 0.00041 0.00041 -3.12670 D325 -1.06900 -0.00000 0.00000 0.00036 0.00036 -1.06863 D326 1.04517 -0.00000 0.00000 0.00033 0.00033 1.04550 D327 -1.02815 -0.00000 0.00000 0.00030 0.00030 -1.02785 D328 1.02997 -0.00000 0.00000 0.00025 0.00025 1.03022 D329 -3.13904 -0.00000 0.00000 0.00022 0.00022 -3.13883 D330 -1.05077 0.00000 0.00000 -0.00016 -0.00016 -1.05093 D331 1.04255 -0.00001 0.00000 -0.00020 -0.00020 1.04234 D332 3.13172 -0.00000 0.00000 -0.00009 -0.00009 3.13163 D333 3.12200 0.00000 0.00000 -0.00026 -0.00026 3.12174 D334 -1.06787 -0.00001 0.00000 -0.00030 -0.00030 -1.06817 D335 1.02131 0.00000 0.00000 -0.00019 -0.00019 1.02112 D336 1.06454 0.00000 0.00000 -0.00016 -0.00016 1.06438 D337 -3.12532 -0.00001 0.00000 -0.00020 -0.00020 -3.12553 D338 -1.03615 0.00000 0.00000 -0.00009 -0.00009 -1.03624 D339 1.05149 0.00000 0.00000 -0.00025 -0.00025 1.05124 D340 -1.03878 0.00000 0.00000 -0.00032 -0.00032 -1.03910 D341 -3.13096 0.00000 0.00000 -0.00026 -0.00026 -3.13122 D342 -3.12094 0.00000 0.00000 -0.00025 -0.00025 -3.12118 D343 1.07197 -0.00000 0.00000 -0.00031 -0.00031 1.07166 D344 -1.02021 0.00000 0.00000 -0.00025 -0.00025 -1.02046 D345 -1.06370 0.00000 0.00000 -0.00032 -0.00032 -1.06402 D346 3.12921 -0.00000 0.00000 -0.00039 -0.00039 3.12882 D347 1.03703 0.00000 0.00000 -0.00032 -0.00032 1.03671 D348 -1.04840 -0.00000 0.00000 0.00012 0.00012 -1.04828 D349 1.04379 0.00000 0.00000 0.00003 0.00003 1.04382 D350 3.14076 -0.00000 0.00000 -0.00005 -0.00005 3.14071 D351 3.12175 0.00000 0.00000 0.00039 0.00039 3.12214 D352 -1.06925 0.00001 0.00000 0.00031 0.00031 -1.06895 D353 1.02771 0.00000 0.00000 0.00022 0.00022 1.02794 D354 1.05813 0.00000 0.00000 0.00006 0.00006 1.05819 D355 -3.13287 0.00000 0.00000 -0.00003 -0.00003 -3.13290 D356 -1.03590 -0.00000 0.00000 -0.00011 -0.00011 -1.03601 D357 0.58306 -0.00001 0.00000 -0.00027 -0.00027 0.58279 D358 -1.47729 -0.00000 0.00000 -0.00056 -0.00056 -1.47785 D359 2.69682 -0.00001 0.00000 -0.00111 -0.00111 2.69571 D360 2.70635 -0.00000 0.00000 -0.00037 -0.00038 2.70598 D361 0.64599 0.00001 0.00000 -0.00066 -0.00066 0.64533 D362 -1.46308 0.00000 0.00000 -0.00121 -0.00121 -1.46429 D363 -1.43991 0.00000 0.00000 0.00018 0.00018 -1.43973 D364 2.78292 0.00001 0.00000 -0.00011 -0.00011 2.78281 D365 0.67385 0.00001 0.00000 -0.00066 -0.00066 0.67319 D366 -0.29062 0.00000 0.00000 -0.11225 -0.11217 -0.40279 D367 -2.41338 -0.00003 0.00000 -0.11865 -0.11845 -2.53183 D368 1.75262 -0.00001 0.00000 -0.12344 -0.12364 1.62897 D369 1.79260 -0.00001 0.00000 -0.12585 -0.12599 1.66661 D370 -0.33016 -0.00005 0.00000 -0.13224 -0.13227 -0.46243 D371 -2.44734 -0.00003 0.00000 -0.13704 -0.13747 -2.58481 D372 -2.39403 -0.00007 0.00000 -0.12801 -0.12775 -2.52177 D373 1.76640 -0.00011 0.00000 -0.13440 -0.13402 1.63238 D374 -0.35079 -0.00009 0.00000 -0.13920 -0.13922 -0.49001 D375 3.14146 0.00007 0.00000 -0.00412 -0.00412 3.13734 D376 -1.04747 0.00009 0.00000 -0.00369 -0.00370 -1.05117 D377 1.04680 0.00009 0.00000 -0.00395 -0.00396 1.04285 D378 1.05451 -0.00006 0.00000 -0.00883 -0.00889 1.04562 D379 -3.13442 -0.00004 0.00000 -0.00840 -0.00846 3.14030 D380 -1.04014 -0.00005 0.00000 -0.00866 -0.00872 -1.04887 D381 -1.05174 -0.00009 0.00000 -0.01058 -0.01051 -1.06225 D382 1.04252 -0.00007 0.00000 -0.01015 -0.01008 1.03243 D383 3.13679 -0.00007 0.00000 -0.01041 -0.01034 3.12645 D384 -3.13347 -0.00009 0.00000 -0.00411 -0.00418 -3.13764 D385 -1.04025 -0.00009 0.00000 -0.00410 -0.00416 -1.04441 D386 1.05634 -0.00009 0.00000 -0.00425 -0.00431 1.05203 D387 -1.05595 0.00010 0.00000 0.00125 0.00123 -1.05472 D388 1.03726 0.00010 0.00000 0.00127 0.00125 1.03852 D389 3.13385 0.00010 0.00000 0.00112 0.00110 3.13495 D390 1.04962 -0.00001 0.00000 -0.00191 -0.00183 1.04779 D391 -3.14035 -0.00001 0.00000 -0.00189 -0.00182 3.14102 D392 -1.04376 -0.00001 0.00000 -0.00204 -0.00197 -1.04573 D393 -1.05971 0.00000 0.00000 0.00272 0.00280 -1.05692 D394 1.03735 -0.00001 0.00000 0.00158 0.00166 1.03902 D395 3.13048 -0.00001 0.00000 0.00206 0.00214 3.13261 D396 -3.13963 0.00009 0.00000 0.00566 0.00564 -3.13399 D397 -1.04256 0.00008 0.00000 0.00452 0.00451 -1.03806 D398 1.05056 0.00008 0.00000 0.00500 0.00498 1.05554 D399 1.03971 -0.00004 0.00000 0.00350 0.00344 1.04315 D400 3.13678 -0.00005 0.00000 0.00236 0.00230 3.13908 D401 -1.05328 -0.00005 0.00000 0.00284 0.00278 -1.05051 D402 -1.57374 -0.00002 0.00000 -0.06193 -0.06210 -1.63584 D403 2.63254 -0.00003 0.00000 -0.06308 -0.06318 2.56937 D404 0.49390 -0.00002 0.00000 -0.06364 -0.06371 0.43019 D405 1.33715 0.00001 0.00000 0.01549 0.01561 1.35275 D406 -0.73975 -0.00001 0.00000 0.01434 0.01453 -0.72523 D407 -2.87840 0.00001 0.00000 0.01378 0.01399 -2.86441 D408 1.48580 0.00003 0.00000 0.11972 0.11941 1.60522 D409 -0.56649 0.00004 0.00000 0.11784 0.11741 -0.44908 D410 -2.70686 0.00003 0.00000 0.11639 0.11587 -2.59099 D411 -1.43983 0.00001 0.00000 0.04491 0.04511 -1.39472 D412 2.79106 0.00001 0.00000 0.04304 0.04310 2.83417 D413 0.65069 0.00001 0.00000 0.04159 0.04156 0.69225 D414 2.64453 0.00001 0.00000 -0.06641 -0.06646 2.57806 D415 -1.54306 -0.00000 0.00000 -0.06913 -0.06899 -1.61205 D416 0.51623 0.00001 0.00000 -0.06244 -0.06233 0.45390 D417 0.58638 -0.00001 0.00000 -0.06620 -0.06625 0.52013 D418 2.68199 -0.00002 0.00000 -0.06892 -0.06878 2.61320 D419 -1.54192 -0.00001 0.00000 -0.06223 -0.06212 -1.60403 D420 -1.58567 -0.00001 0.00000 -0.06493 -0.06507 -1.65075 D421 0.50993 -0.00001 0.00000 -0.06765 -0.06761 0.44232 D422 2.56921 -0.00001 0.00000 -0.06096 -0.06094 2.50827 D423 -0.29517 -0.00000 0.00000 -0.07805 -0.07825 -0.37343 D424 -2.40318 -0.00001 0.00000 -0.08756 -0.08752 -2.49070 D425 1.78959 -0.00001 0.00000 -0.08715 -0.08734 1.70226 D426 1.77255 0.00000 0.00000 -0.08139 -0.08160 1.69095 D427 -0.33546 -0.00001 0.00000 -0.09090 -0.09086 -0.42633 D428 -2.42587 -0.00001 0.00000 -0.09049 -0.09068 -2.51656 D429 -2.35925 -0.00000 0.00000 -0.07897 -0.07905 -2.43830 D430 1.81592 -0.00001 0.00000 -0.08847 -0.08832 1.72761 D431 -0.27449 -0.00001 0.00000 -0.08806 -0.08813 -0.36262 D432 -0.13037 -0.00000 0.00000 0.08313 0.08314 -0.04724 D433 1.96261 0.00000 0.00000 0.09218 0.09202 2.05463 D434 -2.21832 0.00000 0.00000 0.09479 0.09487 -2.12345 D435 -2.24814 0.00001 0.00000 0.09004 0.09018 -2.15796 D436 -0.15516 0.00001 0.00000 0.09909 0.09906 -0.05609 D437 1.94710 0.00001 0.00000 0.10170 0.10191 2.04901 D438 1.92095 0.00001 0.00000 0.09369 0.09363 2.01458 D439 -2.26925 0.00001 0.00000 0.10274 0.10251 -2.16675 D440 -0.16700 0.00001 0.00000 0.10535 0.10536 -0.06164 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.429091 0.001800 NO RMS Displacement 0.061869 0.001200 NO Predicted change in Energy=-2.524751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.463142 1.136474 0.660935 2 1 0 0.877903 0.023772 0.028752 3 8 0 -0.790496 0.979238 0.897279 4 3 0 -2.114236 -0.263091 0.179999 5 8 0 -0.664662 -1.337254 -0.573425 6 6 0 0.524250 -1.336820 -0.134503 7 8 0 -3.530475 -1.546073 -0.803142 8 8 0 -2.706520 -1.009706 2.000082 9 6 0 -4.828228 -1.775082 -0.253745 10 1 0 -5.585188 -1.209766 -0.830856 11 1 0 -4.811553 -1.391189 0.776188 12 6 0 -3.214103 -2.624351 -1.676874 13 1 0 -3.708004 -2.475581 -2.660747 14 1 0 -2.123373 -2.622040 -1.804662 15 6 0 -2.353044 -0.275469 3.177804 16 1 0 -2.095300 0.744289 2.862208 17 1 0 -3.214855 -0.255959 3.875657 18 6 0 -2.313082 -2.387271 2.140144 19 1 0 -1.680020 -2.637248 1.274362 20 1 0 -3.213619 -3.026158 2.115148 21 6 0 1.373785 1.031544 1.821342 22 6 0 2.086686 0.848888 2.788816 23 6 0 0.507680 3.614733 0.282199 24 1 0 1.107453 3.747802 1.201448 25 1 0 -0.554588 3.617435 0.578209 26 6 0 0.842442 2.245941 -0.359116 27 6 0 0.794993 4.757600 -0.706323 28 1 0 0.547851 5.723602 -0.229854 29 6 0 2.285015 4.736961 -1.091508 30 1 0 2.909844 4.890589 -0.192058 31 1 0 2.509561 5.564086 -1.790665 32 6 0 2.331716 2.246933 -0.749496 33 1 0 2.599628 1.279738 -1.206987 34 1 0 2.957234 2.360859 0.153675 35 6 0 2.625954 3.385131 -1.743596 36 1 0 3.696682 3.363726 -2.015162 37 6 0 1.768199 3.195063 -3.007973 38 1 0 1.988281 3.994889 -3.739625 39 1 0 2.017992 2.232305 -3.492050 40 6 0 -0.015054 2.083765 -1.630378 41 1 0 -1.078137 2.078769 -1.345298 42 1 0 0.195582 1.105210 -2.093905 43 6 0 -0.063780 4.569069 -1.969918 44 1 0 -1.137267 4.597301 -1.704343 45 1 0 0.119377 5.396557 -2.680760 46 6 0 0.277323 3.218711 -2.625092 47 1 0 -0.340987 3.079874 -3.530493 48 6 0 3.036769 -1.621843 -0.307143 49 1 0 3.199668 -0.532512 -0.248878 50 1 0 3.034896 -1.998431 0.732965 51 6 0 4.172177 -2.283525 -1.106221 52 1 0 5.140458 -2.050353 -0.628357 53 6 0 1.674025 -1.916067 -0.964914 54 6 0 1.678790 -1.402631 -2.415714 55 1 0 1.810981 -0.307512 -2.421213 56 1 0 0.700629 -1.612345 -2.881110 57 6 0 4.163246 -1.741676 -2.548044 58 1 0 4.991358 -2.190919 -3.127184 59 1 0 4.326105 -0.647665 -2.540942 60 6 0 2.813330 -2.066941 -3.214552 61 1 0 2.807998 -1.678906 -4.248883 62 6 0 2.603627 -3.591517 -3.233337 63 1 0 1.643037 -3.834340 -3.724344 64 1 0 3.403544 -4.078998 -3.821132 65 6 0 3.960329 -3.807855 -1.129167 66 1 0 3.981785 -4.207496 -0.098248 67 1 0 4.780048 -4.298197 -1.686483 68 6 0 1.474521 -3.455361 -0.995764 69 1 0 1.451590 -3.845538 0.039308 70 1 0 0.495680 -3.683255 -1.453421 71 6 0 2.607711 -4.127695 -1.790471 72 1 0 2.447139 -5.220799 -1.799180 73 1 0 0.671324 -1.548546 0.959230 74 6 0 -1.170580 -1.035740 3.767770 75 6 0 -1.558006 -2.492858 3.476170 76 6 0 -5.077838 -3.303825 -0.344023 77 6 0 -3.773144 -3.851649 -0.960406 78 1 0 -5.939262 -3.516457 -0.998517 79 1 0 -5.293244 -3.750886 0.639760 80 1 0 -3.939410 -4.708186 -1.633686 81 1 0 -3.069827 -4.166248 -0.171645 82 1 0 -1.018595 -0.832382 4.840747 83 1 0 -0.254638 -0.754157 3.223092 84 1 0 -2.222166 -2.879659 4.268437 85 1 0 -0.686887 -3.164594 3.407308 86 6 0 2.954528 0.576593 3.946914 87 6 0 3.211385 -0.945089 4.027783 88 1 0 3.865382 -1.175120 4.888390 89 1 0 2.263714 -1.496477 4.151619 90 1 0 3.702260 -1.308991 3.108248 91 6 0 4.294586 1.324443 3.775866 92 1 0 4.956084 1.124014 4.638005 93 1 0 4.811596 0.997075 2.857018 94 1 0 4.130889 2.414154 3.709245 95 6 0 2.248772 1.048132 5.236954 96 1 0 2.046901 2.133092 5.200105 97 1 0 1.287345 0.523049 5.370556 98 1 0 2.884770 0.841752 6.116788 99 8 0 -3.360540 1.239153 -0.405168 100 6 0 -4.027813 1.430068 -1.645521 101 1 0 -3.408471 2.077297 -2.299771 102 6 0 -3.558465 2.434793 0.340089 103 1 0 -2.845779 3.206950 -0.008406 104 1 0 -3.342992 2.215622 1.394720 105 6 0 -5.350127 2.122543 -1.277088 106 1 0 -5.684729 2.811688 -2.068730 107 1 0 -6.144696 1.374342 -1.124016 108 6 0 -5.016172 2.848471 0.055008 109 1 0 -5.113678 3.943049 -0.023037 110 1 0 -5.684718 2.510631 0.862943 111 1 0 -4.139589 0.444244 -2.115921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0716143 0.0613436 0.0544091 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.7054017517 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.4435453891 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70984 LenP2D= 175293. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 0.003612 -0.002729 -0.004223 Ang= 0.71 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105601467. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 5923. Iteration 1 A*A^-1 deviation from orthogonality is 5.69D-15 for 5932 5145. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 5923. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 5931 4006. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79202021 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70984 LenP2D= 175293. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000072357 0.000139215 0.000078446 2 1 -0.000073813 -0.000174410 -0.000147631 3 8 0.000028857 -0.000093783 -0.000101290 4 3 0.000020421 -0.000065055 -0.000162508 5 8 0.000177683 -0.000002357 -0.000085960 6 6 -0.000143510 0.000181945 -0.000013449 7 8 -0.000354947 -0.000421971 0.000574218 8 8 0.000087271 0.000088811 -0.000072444 9 6 -0.000153397 0.000677481 -0.000495567 10 1 0.000126132 0.000016495 0.000170408 11 1 -0.000202670 0.000024664 -0.000016638 12 6 0.000618631 0.000210754 -0.000230246 13 1 0.000060632 0.000028626 -0.000091183 14 1 -0.000010835 -0.000124641 0.000057661 15 6 0.000089513 0.000060691 -0.000019695 16 1 -0.000015011 0.000025073 -0.000004360 17 1 -0.000016373 -0.000025063 -0.000002762 18 6 -0.000008392 0.000051410 -0.000059086 19 1 0.000006913 -0.000030385 0.000006681 20 1 0.000166378 -0.000023281 -0.000047169 21 6 -0.000013888 -0.000076414 0.000015590 22 6 0.000395053 0.000345997 0.000442899 23 6 -0.000001753 0.000011461 0.000012123 24 1 0.000007229 0.000000042 0.000016425 25 1 -0.000008744 0.000001279 -0.000018017 26 6 0.000080129 0.000054267 0.000068072 27 6 -0.000001292 -0.000010312 -0.000008159 28 1 0.000001679 -0.000000642 0.000000825 29 6 -0.000002818 0.000003199 0.000004775 30 1 0.000002108 -0.000001418 0.000000745 31 1 0.000000675 -0.000000021 0.000000370 32 6 -0.000005500 0.000010460 -0.000005213 33 1 0.000008505 0.000011760 -0.000009237 34 1 0.000002015 -0.000012733 0.000007830 35 6 0.000007395 -0.000007429 -0.000010940 36 1 0.000000238 -0.000000861 0.000002557 37 6 0.000002932 0.000001446 0.000006584 38 1 0.000001912 -0.000000288 0.000001980 39 1 -0.000000326 -0.000000677 -0.000000192 40 6 -0.000008499 -0.000005846 -0.000006155 41 1 0.000022719 -0.000028686 0.000025391 42 1 -0.000007933 0.000027948 -0.000018663 43 6 -0.000005301 0.000018164 0.000012620 44 1 0.000006971 0.000004342 -0.000000348 45 1 -0.000000211 -0.000001966 0.000001388 46 6 0.000010205 0.000005310 -0.000003414 47 1 -0.000000389 -0.000001092 0.000001967 48 6 0.000065389 -0.000005508 0.000049553 49 1 0.000000389 -0.000028248 0.000011859 50 1 -0.000000769 0.000026202 0.000063587 51 6 0.000021272 0.000008599 0.000007230 52 1 -0.000004256 0.000009991 0.000023957 53 6 -0.000002598 -0.000040619 -0.000014444 54 6 0.000010220 -0.000005989 0.000002486 55 1 -0.000017354 -0.000011220 0.000003066 56 1 -0.000026545 -0.000021121 -0.000017456 57 6 -0.000000814 0.000007301 0.000000517 58 1 -0.000003523 0.000001410 0.000001990 59 1 0.000000974 0.000001512 0.000001905 60 6 0.000005047 0.000004636 -0.000002439 61 1 -0.000000708 0.000001434 -0.000001066 62 6 -0.000007894 0.000000801 0.000005867 63 1 -0.000001804 -0.000000550 -0.000000595 64 1 -0.000001551 -0.000001486 -0.000002258 65 6 -0.000007903 0.000003539 -0.000000131 66 1 -0.000002076 0.000000598 0.000002258 67 1 -0.000003351 0.000001797 0.000000767 68 6 -0.000002348 -0.000003497 -0.000029285 69 1 -0.000006128 0.000002178 0.000001617 70 1 0.000027357 0.000018796 0.000007535 71 6 0.000006122 -0.000002428 -0.000001207 72 1 -0.000004281 -0.000001605 0.000000407 73 1 -0.000084322 -0.000095592 -0.000025626 74 6 0.000022581 -0.000065772 0.000029467 75 6 -0.000000813 -0.000033485 -0.000018250 76 6 0.000007206 -0.000453288 0.000059613 77 6 -0.000247874 0.000264256 0.000185109 78 1 -0.000039219 0.000046377 0.000081774 79 1 0.000160207 -0.000301828 -0.000132854 80 1 -0.000145816 -0.000109808 0.000161826 81 1 -0.000065714 0.000089845 0.000028402 82 1 0.000005174 -0.000023317 -0.000009277 83 1 0.000133173 0.000039527 -0.000039405 84 1 -0.000013637 -0.000027002 -0.000005901 85 1 0.000002564 0.000027478 -0.000015288 86 6 -0.000640570 -0.000076025 -0.000512532 87 6 0.000574814 -0.000114443 0.000465333 88 1 -0.000034357 0.000045914 0.000016748 89 1 -0.000336119 0.000062488 -0.000009277 90 1 0.000039550 0.000020045 -0.000116169 91 6 -0.000201506 0.000084933 -0.000055939 92 1 -0.000031232 0.000041729 -0.000037635 93 1 -0.000042597 0.000024791 0.000002209 94 1 -0.000029006 0.000038628 -0.000006937 95 6 0.000275576 -0.000595135 -0.000099273 96 1 0.000055521 0.000168246 -0.000082277 97 1 -0.000131976 0.000069774 0.000002895 98 1 -0.000000400 -0.000012809 0.000004116 99 8 -0.000111779 -0.000054031 0.000100760 100 6 -0.000102744 0.000163064 0.000060914 101 1 -0.000013595 -0.000015981 -0.000033684 102 6 0.000058901 -0.000022286 -0.000167384 103 1 0.000020243 0.000008467 0.000036973 104 1 0.000016964 0.000000456 0.000013845 105 6 0.000022735 -0.000149125 -0.000012753 106 1 -0.000006088 -0.000047010 -0.000012688 107 1 0.000020809 0.000026332 -0.000025858 108 6 -0.000021276 0.000074809 0.000111857 109 1 0.000005852 -0.000015595 0.000051334 110 1 0.000000071 0.000055350 -0.000013981 111 1 0.000011596 0.000001994 0.000024863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677481 RMS 0.000128680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242811 RMS 0.000105806 Search for a saddle point. Step number 32 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 24 25 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02072 -0.00034 0.00012 0.00032 0.00049 Eigenvalues --- 0.00073 0.00110 0.00164 0.00238 0.00269 Eigenvalues --- 0.00324 0.00384 0.00390 0.00413 0.00430 Eigenvalues --- 0.00444 0.00500 0.00539 0.00588 0.00636 Eigenvalues --- 0.00647 0.00768 0.00847 0.00883 0.00896 Eigenvalues --- 0.00908 0.00924 0.00941 0.00985 0.01020 Eigenvalues --- 0.01038 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01126 0.01289 0.01418 0.01505 0.01654 Eigenvalues --- 0.01961 0.02033 0.02077 0.02103 0.02129 Eigenvalues --- 0.02156 0.02160 0.02178 0.02282 0.02429 Eigenvalues --- 0.02553 0.02803 0.02906 0.03157 0.03158 Eigenvalues --- 0.03239 0.03314 0.03350 0.03426 0.03439 Eigenvalues --- 0.03603 0.03666 0.03692 0.03816 0.03835 Eigenvalues --- 0.03841 0.03846 0.03862 0.03865 0.03891 Eigenvalues --- 0.03915 0.03926 0.03966 0.03976 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04152 Eigenvalues --- 0.04177 0.04203 0.04221 0.04367 0.04406 Eigenvalues --- 0.04449 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04519 0.04550 0.04610 0.04616 0.04628 Eigenvalues --- 0.04629 0.04638 0.04654 0.04722 0.04926 Eigenvalues --- 0.05054 0.05077 0.05114 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05278 0.05328 0.05409 Eigenvalues --- 0.05445 0.05626 0.05634 0.05806 0.05840 Eigenvalues --- 0.05896 0.05986 0.05997 0.06008 0.06017 Eigenvalues --- 0.06062 0.06067 0.06094 0.06138 0.06209 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07083 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07654 0.07717 0.07723 0.07741 0.07753 Eigenvalues --- 0.07791 0.07877 0.07907 0.07968 0.07976 Eigenvalues --- 0.08006 0.08066 0.08095 0.08137 0.08149 Eigenvalues --- 0.08163 0.08233 0.08254 0.08289 0.08320 Eigenvalues --- 0.08398 0.08497 0.08677 0.08788 0.08926 Eigenvalues --- 0.09017 0.09025 0.09179 0.09302 0.09382 Eigenvalues --- 0.09398 0.09859 0.09892 0.10030 0.10090 Eigenvalues --- 0.10185 0.10288 0.10469 0.11229 0.11568 Eigenvalues --- 0.12125 0.12128 0.12286 0.12685 0.14071 Eigenvalues --- 0.14296 0.14864 0.14875 0.15502 0.16046 Eigenvalues --- 0.17057 0.17259 0.17367 0.17454 0.17595 Eigenvalues --- 0.17759 0.18291 0.18934 0.19599 0.20673 Eigenvalues --- 0.20795 0.20934 0.20996 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22762 0.22939 0.23209 0.23278 Eigenvalues --- 0.24207 0.24359 0.24462 0.24478 0.24528 Eigenvalues --- 0.24573 0.24589 0.24651 0.24851 0.24937 Eigenvalues --- 0.26083 0.26800 0.26847 0.26903 0.26959 Eigenvalues --- 0.27123 0.27156 0.27602 0.27626 0.27781 Eigenvalues --- 0.27914 0.27993 0.28150 0.28223 0.28858 Eigenvalues --- 0.29233 0.29402 0.29827 0.30086 0.30302 Eigenvalues --- 0.30491 0.30743 0.30836 0.31211 0.31340 Eigenvalues --- 0.32023 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32517 0.32542 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33076 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33269 Eigenvalues --- 0.33377 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33484 0.33501 0.33509 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33813 0.33819 0.33867 Eigenvalues --- 0.33879 0.33915 0.33936 0.34011 0.34096 Eigenvalues --- 0.34311 0.34496 0.34722 0.34836 0.35107 Eigenvalues --- 0.35195 0.35333 0.35409 0.35680 0.51583 Eigenvalues --- 0.62416 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56309 0.55426 -0.12248 -0.12180 -0.11862 D66 D73 D75 D63 D23 1 0.11691 0.11655 -0.11643 0.11373 -0.11250 RFO step: Lambda0=1.871356887D-06 Lambda=-3.42443981D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09111702 RMS(Int)= 0.00467746 Iteration 2 RMS(Cart)= 0.00899803 RMS(Int)= 0.00014120 Iteration 3 RMS(Cart)= 0.00009179 RMS(Int)= 0.00013747 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54222 -0.00018 0.00000 0.01210 0.01211 2.55432 R2 2.42901 -0.00013 0.00000 -0.00178 -0.00178 2.42723 R3 2.79451 -0.00010 0.00000 -0.00035 -0.00036 2.79415 R4 2.93686 0.00001 0.00000 -0.00204 -0.00204 2.93483 R5 2.67444 0.00001 0.00000 -0.01211 -0.01210 2.66234 R6 3.68868 -0.00008 0.00000 0.00704 0.00703 3.69571 R7 3.69476 -0.00002 0.00000 -0.00845 -0.00847 3.68629 R8 4.06108 0.00028 0.00000 0.00909 0.00908 4.07017 R9 3.88243 0.00014 0.00000 0.00167 0.00167 3.88409 R10 3.85079 0.00007 0.00000 0.00195 0.00195 3.85274 R11 2.39494 -0.00019 0.00000 0.00196 0.00195 2.39688 R12 4.34820 0.00002 0.00000 -0.01163 -0.01163 4.33657 R13 2.89510 0.00009 0.00000 0.00135 0.00135 2.89645 R14 2.12349 -0.00001 0.00000 0.00005 0.00005 2.12354 R15 2.69804 0.00027 0.00000 0.00071 0.00070 2.69874 R16 2.68991 0.00022 0.00000 0.00066 0.00066 2.69057 R17 2.70639 0.00009 0.00000 0.00021 0.00021 2.70660 R18 2.72022 0.00008 0.00000 0.00033 0.00033 2.72055 R19 2.09208 -0.00002 0.00000 0.00017 0.00017 2.09225 R20 2.07733 0.00000 0.00000 0.00020 0.00020 2.07753 R21 2.93213 -0.00059 0.00000 -0.00379 -0.00378 2.92834 R22 2.09928 -0.00011 0.00000 -0.00026 -0.00026 2.09902 R23 2.07528 -0.00002 0.00000 0.00016 0.00016 2.07545 R24 2.88585 0.00013 0.00000 0.00104 0.00103 2.88688 R25 2.07521 -0.00003 0.00000 -0.00001 -0.00001 2.07520 R26 2.09589 0.00001 0.00000 -0.00000 -0.00000 2.09589 R27 2.88101 0.00003 0.00000 -0.00061 -0.00061 2.88040 R28 2.08113 0.00000 0.00000 0.00036 0.00036 2.08149 R29 2.08707 -0.00015 0.00000 -0.00029 -0.00029 2.08678 R30 2.90690 0.00007 0.00000 0.00013 0.00013 2.90703 R31 2.29708 -0.00006 0.00000 0.00013 0.00013 2.29722 R32 2.78277 -0.00003 0.00000 -0.00005 -0.00004 2.78273 R33 2.08937 -0.00001 0.00000 0.00003 0.00003 2.08940 R34 2.08388 0.00001 0.00000 0.00003 0.00003 2.08391 R35 2.92568 -0.00001 0.00000 0.00034 0.00034 2.92602 R36 2.90666 -0.00000 0.00000 0.00014 0.00014 2.90680 R37 2.90940 0.00001 0.00000 -0.00029 -0.00029 2.90912 R38 2.91392 -0.00001 0.00000 0.00022 0.00022 2.91414 R39 2.08835 0.00000 0.00000 -0.00003 -0.00003 2.08832 R40 2.90856 -0.00000 0.00000 0.00002 0.00002 2.90858 R41 2.90902 0.00001 0.00000 0.00004 0.00004 2.90906 R42 2.08985 0.00000 0.00000 0.00000 0.00000 2.08986 R43 2.09016 0.00000 0.00000 -0.00002 -0.00002 2.09013 R44 2.90852 -0.00000 0.00000 0.00000 0.00000 2.90853 R45 2.08431 0.00001 0.00000 0.00001 0.00001 2.08432 R46 2.08724 -0.00000 0.00000 0.00009 0.00009 2.08734 R47 2.90938 0.00001 0.00000 0.00004 0.00004 2.90942 R48 2.08784 -0.00000 0.00000 -0.00004 -0.00004 2.08780 R49 2.90952 0.00001 0.00000 0.00007 0.00007 2.90958 R50 2.09024 0.00000 0.00000 -0.00002 -0.00002 2.09022 R51 2.09037 -0.00000 0.00000 -0.00002 -0.00002 2.09036 R52 2.90912 -0.00000 0.00000 -0.00003 -0.00003 2.90908 R53 2.07994 -0.00003 0.00000 -0.00011 -0.00011 2.07983 R54 2.08453 0.00001 0.00000 -0.00028 -0.00028 2.08424 R55 2.90492 -0.00001 0.00000 -0.00016 -0.00016 2.90477 R56 2.09044 -0.00000 0.00000 -0.00001 -0.00001 2.09043 R57 2.09033 0.00000 0.00000 -0.00001 -0.00001 2.09032 R58 2.90863 -0.00001 0.00000 -0.00008 -0.00008 2.90855 R59 2.08841 0.00000 0.00000 -0.00002 -0.00002 2.08839 R60 2.08434 0.00003 0.00000 0.00025 0.00025 2.08459 R61 2.09039 -0.00005 0.00000 0.00042 0.00042 2.09081 R62 2.90643 0.00002 0.00000 0.00067 0.00067 2.90711 R63 2.91306 0.00004 0.00000 0.00013 0.00013 2.91319 R64 2.08752 -0.00002 0.00000 -0.00010 -0.00010 2.08742 R65 2.91075 -0.00001 0.00000 0.00002 0.00002 2.91077 R66 2.90857 -0.00001 0.00000 0.00002 0.00002 2.90859 R67 2.90825 -0.00000 0.00000 0.00040 0.00040 2.90865 R68 2.93375 0.00001 0.00000 -0.00015 -0.00015 2.93360 R69 2.08452 0.00001 0.00000 0.00006 0.00006 2.08458 R70 2.08502 0.00001 0.00000 -0.00007 -0.00007 2.08496 R71 2.90713 0.00001 0.00000 -0.00028 -0.00028 2.90685 R72 2.08983 -0.00000 0.00000 0.00001 0.00001 2.08984 R73 2.09021 -0.00000 0.00000 0.00001 0.00001 2.09022 R74 2.91061 -0.00003 0.00000 -0.00020 -0.00020 2.91041 R75 2.08765 -0.00000 0.00000 0.00003 0.00003 2.08768 R76 2.90837 0.00002 0.00000 -0.00009 -0.00009 2.90828 R77 2.08965 0.00000 0.00000 0.00001 0.00001 2.08966 R78 2.08984 -0.00000 0.00000 0.00001 0.00001 2.08985 R79 2.90881 0.00003 0.00000 0.00004 0.00004 2.90885 R80 2.08981 -0.00000 0.00000 -0.00001 -0.00001 2.08980 R81 2.08981 -0.00000 0.00000 0.00001 0.00001 2.08983 R82 2.90870 -0.00003 0.00000 -0.00016 -0.00016 2.90854 R83 2.09081 -0.00000 0.00000 0.00003 0.00003 2.09084 R84 2.08686 -0.00002 0.00000 -0.00015 -0.00015 2.08670 R85 2.90779 0.00000 0.00000 -0.00019 -0.00019 2.90760 R86 2.08790 -0.00000 0.00000 0.00002 0.00002 2.08792 R87 2.90202 0.00000 0.00000 -0.00035 -0.00035 2.90167 R88 2.08362 0.00001 0.00000 0.00011 0.00011 2.08372 R89 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0.00000 0.00011 0.00011 1.03681 D348 -1.04828 0.00001 0.00000 -0.00018 -0.00018 -1.04846 D349 1.04382 0.00001 0.00000 -0.00008 -0.00008 1.04374 D350 3.14071 0.00001 0.00000 -0.00002 -0.00002 3.14068 D351 3.12214 -0.00001 0.00000 -0.00046 -0.00046 3.12168 D352 -1.06895 -0.00001 0.00000 -0.00036 -0.00036 -1.06931 D353 1.02794 -0.00001 0.00000 -0.00030 -0.00030 1.02764 D354 1.05819 0.00000 0.00000 -0.00017 -0.00017 1.05801 D355 -3.13290 -0.00000 0.00000 -0.00007 -0.00007 -3.13297 D356 -1.03601 0.00000 0.00000 -0.00002 -0.00002 -1.03603 D357 0.58279 0.00001 0.00000 0.00440 0.00440 0.58719 D358 -1.47785 0.00002 0.00000 0.00490 0.00490 -1.47295 D359 2.69571 0.00003 0.00000 0.00475 0.00475 2.70046 D360 2.70598 -0.00002 0.00000 0.00505 0.00505 2.71103 D361 0.64533 -0.00001 0.00000 0.00555 0.00555 0.65088 D362 -1.46429 0.00000 0.00000 0.00541 0.00541 -1.45889 D363 -1.43973 -0.00005 0.00000 0.00430 0.00430 -1.43543 D364 2.78281 -0.00005 0.00000 0.00480 0.00480 2.78761 D365 0.67319 -0.00003 0.00000 0.00465 0.00465 0.67784 D366 -0.40279 0.00003 0.00000 0.00426 0.00426 -0.39853 D367 -2.53183 0.00006 0.00000 0.00607 0.00607 -2.52576 D368 1.62897 0.00002 0.00000 0.00554 0.00554 1.63451 D369 1.66661 0.00004 0.00000 0.00487 0.00487 1.67148 D370 -0.46243 0.00006 0.00000 0.00668 0.00668 -0.45575 D371 -2.58481 0.00003 0.00000 0.00615 0.00615 -2.57866 D372 -2.52177 0.00014 0.00000 0.00673 0.00673 -2.51504 D373 1.63238 0.00016 0.00000 0.00854 0.00854 1.64092 D374 -0.49001 0.00013 0.00000 0.00801 0.00801 -0.48200 D375 3.13734 -0.00009 0.00000 -0.00098 -0.00095 3.13639 D376 -1.05117 -0.00011 0.00000 -0.00157 -0.00154 -1.05270 D377 1.04285 -0.00012 0.00000 -0.00084 -0.00081 1.04203 D378 1.04562 0.00004 0.00000 0.00459 0.00436 1.04998 D379 3.14030 0.00002 0.00000 0.00399 0.00377 -3.13911 D380 -1.04887 0.00001 0.00000 0.00472 0.00450 -1.04437 D381 -1.06225 0.00019 0.00000 0.00691 0.00711 -1.05514 D382 1.03243 0.00016 0.00000 0.00632 0.00652 1.03895 D383 3.12645 0.00016 0.00000 0.00705 0.00724 3.13369 D384 -3.13764 0.00015 0.00000 0.00296 0.00273 -3.13491 D385 -1.04441 0.00015 0.00000 0.00285 0.00262 -1.04179 D386 1.05203 0.00015 0.00000 0.00309 0.00286 1.05489 D387 -1.05472 -0.00020 0.00000 -0.00309 -0.00307 -1.05779 D388 1.03852 -0.00020 0.00000 -0.00320 -0.00318 1.03533 D389 3.13495 -0.00019 0.00000 -0.00296 -0.00294 3.13201 D390 1.04779 0.00005 0.00000 0.00084 0.00106 1.04885 D391 3.14102 0.00005 0.00000 0.00073 0.00095 -3.14121 D392 -1.04573 0.00005 0.00000 0.00097 0.00119 -1.04454 D393 -1.05692 -0.00003 0.00000 -0.00282 -0.00260 -1.05952 D394 1.03902 -0.00001 0.00000 -0.00148 -0.00126 1.03776 D395 3.13261 -0.00002 0.00000 -0.00222 -0.00200 3.13062 D396 -3.13399 -0.00008 0.00000 -0.00697 -0.00696 -3.14095 D397 -1.03806 -0.00006 0.00000 -0.00563 -0.00561 -1.04367 D398 1.05554 -0.00007 0.00000 -0.00637 -0.00635 1.04919 D399 1.04315 0.00005 0.00000 -0.00401 -0.00425 1.03890 D400 3.13908 0.00007 0.00000 -0.00267 -0.00290 3.13618 D401 -1.05051 0.00006 0.00000 -0.00341 -0.00365 -1.05415 D402 -1.63584 -0.00001 0.00000 0.00885 0.00878 -1.62706 D403 2.56937 0.00003 0.00000 0.00984 0.01001 2.57937 D404 0.43019 -0.00000 0.00000 0.00651 0.00659 0.43677 D405 1.35275 -0.00003 0.00000 0.01175 0.01181 1.36456 D406 -0.72523 0.00002 0.00000 0.01273 0.01304 -0.71219 D407 -2.86441 -0.00001 0.00000 0.00940 0.00962 -2.85479 D408 1.60522 0.00000 0.00000 0.05786 0.05799 1.66321 D409 -0.44908 0.00000 0.00000 0.05452 0.05440 -0.39467 D410 -2.59099 -0.00002 0.00000 0.05379 0.05368 -2.53732 D411 -1.39472 -0.00000 0.00000 0.05421 0.05423 -1.34049 D412 2.83417 -0.00000 0.00000 0.05087 0.05064 2.88481 D413 0.69225 -0.00002 0.00000 0.05014 0.04992 0.74217 D414 2.57806 -0.00004 0.00000 -0.07250 -0.07266 2.50540 D415 -1.61205 -0.00002 0.00000 -0.07408 -0.07400 -1.68605 D416 0.45390 -0.00004 0.00000 -0.06781 -0.06783 0.38607 D417 0.52013 0.00000 0.00000 -0.07083 -0.07085 0.44928 D418 2.61320 0.00003 0.00000 -0.07240 -0.07219 2.54101 D419 -1.60403 0.00000 0.00000 -0.06613 -0.06602 -1.67005 D420 -1.65075 -0.00001 0.00000 -0.06878 -0.06896 -1.71971 D421 0.44232 0.00002 0.00000 -0.07035 -0.07030 0.37202 D422 2.50827 -0.00001 0.00000 -0.06408 -0.06412 2.44415 D423 -0.37343 -0.00000 0.00000 -0.09008 -0.09005 -0.46347 D424 -2.49070 0.00002 0.00000 -0.09950 -0.09934 -2.59004 D425 1.70226 0.00000 0.00000 -0.10063 -0.10074 1.60152 D426 1.69095 -0.00003 0.00000 -0.09426 -0.09439 1.59656 D427 -0.42633 -0.00001 0.00000 -0.10368 -0.10368 -0.53001 D428 -2.51656 -0.00003 0.00000 -0.10481 -0.10507 -2.62163 D429 -2.43830 -0.00000 0.00000 -0.08980 -0.08968 -2.52798 D430 1.72761 0.00002 0.00000 -0.09922 -0.09897 1.62863 D431 -0.36262 0.00000 0.00000 -0.10035 -0.10036 -0.46299 D432 -0.04724 0.00002 0.00000 0.09326 0.09319 0.04595 D433 2.05463 0.00002 0.00000 0.10255 0.10236 2.15698 D434 -2.12345 0.00002 0.00000 0.10663 0.10673 -2.01672 D435 -2.15796 -0.00001 0.00000 0.10046 0.10056 -2.05740 D436 -0.05609 -0.00001 0.00000 0.10974 0.10972 0.05363 D437 2.04901 -0.00000 0.00000 0.11382 0.11409 2.16311 D438 2.01458 -0.00001 0.00000 0.10337 0.10322 2.11780 D439 -2.16675 -0.00001 0.00000 0.11266 0.11239 -2.05436 D440 -0.06164 -0.00001 0.00000 0.11674 0.11676 0.05512 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.883182 0.001800 NO RMS Displacement 0.093529 0.001200 NO Predicted change in Energy=-2.037248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.468838 1.143442 0.669578 2 1 0 0.887803 0.029049 0.029531 3 8 0 -0.786799 0.988311 0.891124 4 3 0 -2.105554 -0.259279 0.163726 5 8 0 -0.651940 -1.322950 -0.585170 6 6 0 0.535958 -1.324510 -0.140569 7 8 0 -3.518518 -1.535326 -0.843380 8 8 0 -2.703751 -1.016520 1.978474 9 6 0 -4.822282 -1.764802 -0.307614 10 1 0 -5.571195 -1.194197 -0.890168 11 1 0 -4.816398 -1.386220 0.724511 12 6 0 -3.187347 -2.614948 -1.710514 13 1 0 -3.662485 -2.463849 -2.703077 14 1 0 -2.094471 -2.612229 -1.819287 15 6 0 -2.370721 -0.276696 3.158793 16 1 0 -2.118736 0.744896 2.844500 17 1 0 -3.240940 -0.262912 3.846269 18 6 0 -2.296917 -2.389707 2.124927 19 1 0 -1.648154 -2.632588 1.268560 20 1 0 -3.189288 -3.039027 2.086424 21 6 0 1.363288 1.017649 1.840218 22 6 0 2.041623 0.804484 2.826215 23 6 0 0.526204 3.622299 0.305027 24 1 0 1.114733 3.748289 1.232523 25 1 0 -0.539747 3.627038 0.587525 26 6 0 0.864730 2.255705 -0.339422 27 6 0 0.830715 4.769363 -0.673554 28 1 0 0.580601 5.733676 -0.195256 29 6 0 2.325688 4.745395 -1.038898 30 1 0 2.939030 4.892290 -0.130462 31 1 0 2.562353 5.575282 -1.730726 32 6 0 2.359015 2.253353 -0.709530 33 1 0 2.629860 1.287547 -1.168237 34 1 0 2.972464 2.360637 0.202745 35 6 0 2.670718 3.395783 -1.693430 36 1 0 3.744918 3.371964 -1.950612 37 6 0 1.829444 3.215283 -2.970263 38 1 0 2.062324 4.017982 -3.694757 39 1 0 2.082201 2.254060 -3.455830 40 6 0 0.023181 2.103870 -1.622700 41 1 0 -1.043668 2.102712 -1.352246 42 1 0 0.234844 1.126645 -2.088203 43 6 0 -0.011482 4.590656 -1.949699 44 1 0 -1.088369 4.621307 -1.698562 45 1 0 0.184239 5.421343 -2.653420 46 6 0 0.333645 3.242608 -2.607421 47 1 0 -0.272905 3.110864 -3.521779 48 6 0 3.050614 -1.620859 -0.316138 49 1 0 3.219164 -0.532699 -0.250073 50 1 0 3.049209 -2.006039 0.721056 51 6 0 4.181289 -2.282237 -1.122828 52 1 0 5.151806 -2.057981 -0.645356 53 6 0 1.685110 -1.903157 -0.973573 54 6 0 1.691216 -1.377728 -2.420290 55 1 0 1.830781 -0.283487 -2.416634 56 1 0 0.710605 -1.576591 -2.885209 57 6 0 4.172832 -1.729380 -2.560480 58 1 0 4.997512 -2.178801 -3.144370 59 1 0 4.341746 -0.636362 -2.545454 60 6 0 2.820021 -2.042093 -3.226882 61 1 0 2.814725 -1.645792 -4.258093 62 6 0 2.601919 -3.565251 -3.257376 63 1 0 1.638880 -3.798866 -3.748066 64 1 0 3.397832 -4.052366 -3.850893 65 6 0 3.961628 -3.805246 -1.157568 66 1 0 3.982929 -4.213323 -0.129963 67 1 0 4.777898 -4.295136 -1.720331 68 6 0 1.478124 -3.441087 -1.016681 69 1 0 1.454734 -3.839471 0.015268 70 1 0 0.497571 -3.660510 -1.474620 71 6 0 2.606251 -4.112902 -1.818804 72 1 0 2.440078 -5.205078 -1.835956 73 1 0 0.677611 -1.544452 0.952283 74 6 0 -1.188902 -1.025020 3.764292 75 6 0 -1.561785 -2.485759 3.472822 76 6 0 -5.074622 -3.290506 -0.406876 77 6 0 -3.765144 -3.843061 -1.009325 78 1 0 -5.928386 -3.498171 -1.073135 79 1 0 -5.302939 -3.737468 0.574020 80 1 0 -3.928834 -4.692797 -1.691792 81 1 0 -3.075898 -4.168483 -0.212572 82 1 0 -1.049545 -0.816413 4.838033 83 1 0 -0.269301 -0.739132 3.228767 84 1 0 -2.235751 -2.873796 4.256180 85 1 0 -0.685112 -3.151846 3.420383 86 6 0 2.837046 0.505574 4.028871 87 6 0 2.827065 -1.022923 4.259763 88 1 0 3.422413 -1.277242 5.155274 89 1 0 1.796309 -1.388819 4.409986 90 1 0 3.257526 -1.552761 3.392186 91 6 0 4.288466 0.986928 3.818769 92 1 0 4.897373 0.761635 4.712979 93 1 0 4.746179 0.483381 2.949560 94 1 0 4.319592 2.076130 3.641914 95 6 0 2.220883 1.224600 5.248489 96 1 0 2.219097 2.318271 5.100807 97 1 0 1.179212 0.896506 5.411179 98 1 0 2.804676 0.997206 6.158738 99 8 0 -3.339691 1.243908 -0.447810 100 6 0 -3.998060 1.436084 -1.693536 101 1 0 -3.363859 2.069531 -2.346303 102 6 0 -3.542077 2.444214 0.286960 103 1 0 -2.863298 3.230796 -0.097551 104 1 0 -3.287262 2.249295 1.337247 105 6 0 -5.315917 2.153796 -1.343384 106 1 0 -5.589154 2.892431 -2.113638 107 1 0 -6.144496 1.432018 -1.263293 108 6 0 -5.016158 2.804887 0.035827 109 1 0 -5.175701 3.894845 0.041671 110 1 0 -5.657324 2.367926 0.818340 111 1 0 -4.119941 0.449198 -2.158815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0711903 0.0613406 0.0547428 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.8187357826 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.5568840097 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71005 LenP2D= 175314. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999973 -0.003238 0.006026 0.002595 Ang= -0.84 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105423552. Iteration 1 A*A^-1 deviation from unit magnitude is 1.49D-14 for 5917. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 5926 4015. Iteration 1 A^-1*A deviation from unit magnitude is 1.49D-14 for 5917. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 4996 480. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79193735 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71005 LenP2D= 175314. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000021633 0.000043582 0.000119338 2 1 -0.000004838 0.000609834 -0.000065181 3 8 0.000125612 -0.000074412 0.000113500 4 3 0.000032077 0.000065218 0.000122526 5 8 -0.000157623 0.000183447 -0.000249855 6 6 0.000110255 -0.000741048 0.000256100 7 8 0.000089709 0.000011794 -0.000021597 8 8 -0.000083313 0.000013314 0.000051150 9 6 0.000209304 -0.000175903 0.000028862 10 1 0.000044703 0.000043518 0.000036319 11 1 -0.000012386 -0.000041103 -0.000067700 12 6 -0.000237974 -0.000104063 0.000089291 13 1 0.000054903 -0.000006907 0.000080746 14 1 -0.000029681 0.000162994 -0.000149435 15 6 -0.000041650 -0.000072083 0.000028294 16 1 0.000006042 0.000012795 -0.000003101 17 1 0.000011119 0.000009249 0.000008221 18 6 0.000029157 -0.000030870 0.000019776 19 1 -0.000003510 0.000000656 -0.000041473 20 1 -0.000020841 -0.000013910 0.000004296 21 6 -0.000074580 0.000029890 -0.000002243 22 6 -0.000581280 -0.000312527 -0.000573438 23 6 0.000033944 -0.000001724 -0.000001639 24 1 0.000003573 0.000005513 -0.000015923 25 1 -0.000035635 -0.000010742 0.000012463 26 6 -0.000036686 0.000001740 -0.000014423 27 6 -0.000005678 0.000012046 0.000005890 28 1 -0.000000121 0.000000152 0.000001173 29 6 0.000007085 -0.000003010 -0.000006892 30 1 -0.000000005 0.000001713 0.000000952 31 1 0.000000985 0.000000572 0.000000412 32 6 0.000010327 -0.000007943 0.000019872 33 1 -0.000008866 -0.000024218 0.000002773 34 1 0.000003016 0.000013718 -0.000003578 35 6 -0.000008911 0.000015662 0.000010635 36 1 0.000001816 0.000002670 -0.000002269 37 6 0.000002218 -0.000004332 -0.000014325 38 1 0.000001724 0.000002687 0.000001407 39 1 0.000004351 -0.000000393 0.000001122 40 6 -0.000002453 -0.000020595 -0.000029765 41 1 -0.000006971 0.000007592 -0.000036648 42 1 0.000015951 0.000005126 0.000001049 43 6 0.000001074 -0.000021208 -0.000012821 44 1 0.000000577 -0.000001371 0.000003356 45 1 0.000001831 0.000002817 0.000000068 46 6 -0.000003757 -0.000000033 0.000017592 47 1 0.000006456 0.000001000 0.000003861 48 6 -0.000061774 0.000003972 -0.000061564 49 1 0.000001682 0.000041434 -0.000016244 50 1 -0.000017697 -0.000014979 -0.000060836 51 6 -0.000029664 -0.000008109 0.000003856 52 1 0.000002922 -0.000009531 -0.000028873 53 6 0.000001116 0.000019489 0.000002743 54 6 -0.000019204 0.000018818 -0.000010204 55 1 0.000011098 0.000021426 -0.000000143 56 1 0.000025606 -0.000002860 0.000010182 57 6 0.000006846 -0.000007353 -0.000010053 58 1 0.000002419 0.000001774 -0.000003683 59 1 0.000000596 0.000001543 -0.000002436 60 6 -0.000007115 0.000000065 0.000004543 61 1 0.000002661 -0.000001284 -0.000000986 62 6 0.000010209 0.000009117 -0.000011325 63 1 0.000000648 0.000001393 -0.000002117 64 1 0.000000516 0.000002976 -0.000000661 65 6 0.000010243 -0.000000174 -0.000004957 66 1 0.000000176 0.000000486 -0.000005074 67 1 0.000001712 0.000000462 -0.000003380 68 6 0.000001162 -0.000013871 0.000003523 69 1 0.000004423 -0.000003652 -0.000001030 70 1 -0.000013005 0.000001064 -0.000001876 71 6 -0.000004715 0.000005720 0.000007345 72 1 0.000001114 0.000002220 -0.000002515 73 1 0.000085965 0.000077465 0.000037477 74 6 -0.000077774 0.000028319 -0.000007132 75 6 0.000050238 0.000017748 0.000055274 76 6 -0.000238063 0.000148148 0.000240257 77 6 0.000192700 -0.000249451 -0.000214773 78 1 -0.000071707 0.000082542 -0.000157196 79 1 0.000072143 0.000012184 0.000045810 80 1 -0.000040563 -0.000062685 0.000036500 81 1 0.000053958 0.000146253 0.000020494 82 1 -0.000015771 0.000038366 0.000016588 83 1 -0.000201475 -0.000061227 0.000064780 84 1 -0.000004330 -0.000004412 0.000007540 85 1 -0.000017569 -0.000007782 -0.000006580 86 6 0.000915181 0.000022781 0.000630954 87 6 -0.000627709 -0.000032253 -0.000494810 88 1 0.000032194 -0.000066587 -0.000025196 89 1 0.000454444 -0.000014115 0.000038975 90 1 -0.000018104 -0.000044620 0.000105744 91 6 0.000239973 -0.000128008 0.000015371 92 1 0.000051951 -0.000034475 0.000053329 93 1 0.000054638 -0.000019011 0.000013775 94 1 0.000036116 -0.000035636 0.000012700 95 6 -0.000439599 0.000690803 0.000007214 96 1 -0.000021575 -0.000120791 0.000104334 97 1 0.000119100 -0.000031408 -0.000025480 98 1 0.000003503 0.000022139 -0.000001857 99 8 0.000556359 -0.000394938 0.000347058 100 6 -0.000226636 0.000388579 0.000028687 101 1 -0.000000687 0.000052667 0.000003228 102 6 -0.000332230 0.000078468 -0.000539693 103 1 -0.000012370 -0.000007407 -0.000079312 104 1 -0.000015465 0.000167991 -0.000056341 105 6 -0.000076147 -0.000187293 -0.000282240 106 1 0.000030545 -0.000192746 -0.000075389 107 1 0.000010570 0.000090766 -0.000029460 108 6 0.000091158 -0.000079060 0.000465176 109 1 -0.000043884 -0.000090211 0.000276808 110 1 0.000087790 0.000078847 -0.000096218 111 1 -0.000018262 0.000058999 -0.000069370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915181 RMS 0.000148575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213323 RMS 0.000142865 Search for a saddle point. Step number 33 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02074 -0.00004 0.00021 0.00047 0.00056 Eigenvalues --- 0.00074 0.00111 0.00168 0.00239 0.00269 Eigenvalues --- 0.00324 0.00383 0.00390 0.00413 0.00430 Eigenvalues --- 0.00447 0.00500 0.00540 0.00588 0.00636 Eigenvalues --- 0.00651 0.00768 0.00847 0.00883 0.00896 Eigenvalues --- 0.00908 0.00924 0.00941 0.00985 0.01020 Eigenvalues --- 0.01039 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01126 0.01289 0.01418 0.01505 0.01654 Eigenvalues --- 0.01961 0.02033 0.02077 0.02103 0.02129 Eigenvalues --- 0.02156 0.02160 0.02178 0.02283 0.02429 Eigenvalues --- 0.02553 0.02803 0.02904 0.03157 0.03158 Eigenvalues --- 0.03238 0.03314 0.03350 0.03426 0.03439 Eigenvalues --- 0.03603 0.03661 0.03685 0.03815 0.03836 Eigenvalues --- 0.03842 0.03846 0.03862 0.03866 0.03892 Eigenvalues --- 0.03919 0.03927 0.03966 0.03977 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04152 Eigenvalues --- 0.04177 0.04203 0.04221 0.04368 0.04406 Eigenvalues --- 0.04449 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04519 0.04550 0.04610 0.04616 0.04628 Eigenvalues --- 0.04629 0.04638 0.04655 0.04723 0.04925 Eigenvalues --- 0.05050 0.05076 0.05108 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05274 0.05323 0.05407 Eigenvalues --- 0.05440 0.05617 0.05632 0.05804 0.05833 Eigenvalues --- 0.05897 0.05985 0.05997 0.06008 0.06012 Eigenvalues --- 0.06061 0.06067 0.06093 0.06122 0.06209 Eigenvalues --- 0.06256 0.06268 0.06295 0.06396 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06989 0.07013 0.07018 0.07074 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07652 0.07708 0.07723 0.07741 0.07753 Eigenvalues --- 0.07790 0.07864 0.07891 0.07912 0.07972 Eigenvalues --- 0.07983 0.08063 0.08095 0.08132 0.08145 Eigenvalues --- 0.08162 0.08233 0.08251 0.08289 0.08319 Eigenvalues --- 0.08396 0.08491 0.08667 0.08755 0.08920 Eigenvalues --- 0.09016 0.09024 0.09134 0.09298 0.09382 Eigenvalues --- 0.09398 0.09857 0.09889 0.10023 0.10090 Eigenvalues --- 0.10181 0.10285 0.10445 0.11217 0.11543 Eigenvalues --- 0.12121 0.12126 0.12198 0.12685 0.14030 Eigenvalues --- 0.14296 0.14863 0.14875 0.15503 0.16040 Eigenvalues --- 0.17057 0.17258 0.17367 0.17453 0.17595 Eigenvalues --- 0.17725 0.18287 0.18930 0.19588 0.20673 Eigenvalues --- 0.20795 0.20934 0.20995 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22499 Eigenvalues --- 0.22670 0.22761 0.22928 0.23200 0.23280 Eigenvalues --- 0.24207 0.24359 0.24460 0.24477 0.24527 Eigenvalues --- 0.24569 0.24588 0.24651 0.24849 0.24933 Eigenvalues --- 0.26081 0.26800 0.26847 0.26902 0.26959 Eigenvalues --- 0.27123 0.27156 0.27600 0.27618 0.27779 Eigenvalues --- 0.27914 0.27992 0.28150 0.28222 0.28855 Eigenvalues --- 0.29231 0.29386 0.29823 0.30083 0.30302 Eigenvalues --- 0.30490 0.30742 0.30835 0.31209 0.31336 Eigenvalues --- 0.32022 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32516 0.32542 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33056 0.33076 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33269 Eigenvalues --- 0.33377 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33484 0.33501 0.33509 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33813 0.33819 0.33867 Eigenvalues --- 0.33877 0.33914 0.33935 0.34011 0.34096 Eigenvalues --- 0.34310 0.34496 0.34721 0.34835 0.35104 Eigenvalues --- 0.35193 0.35333 0.35408 0.35677 0.51574 Eigenvalues --- 0.62413 1.06217 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56297 0.55438 -0.12277 -0.12170 -0.11809 D66 D73 D75 D63 D23 1 0.11714 0.11658 -0.11632 0.11353 -0.11274 RFO step: Lambda0=6.700630941D-06 Lambda=-3.51439312D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06097776 RMS(Int)= 0.00194525 Iteration 2 RMS(Cart)= 0.00360616 RMS(Int)= 0.00005831 Iteration 3 RMS(Cart)= 0.00001421 RMS(Int)= 0.00005807 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55432 0.00012 0.00000 -0.00841 -0.00839 2.54593 R2 2.42723 -0.00001 0.00000 0.00107 0.00108 2.42831 R3 2.79415 0.00020 0.00000 0.00026 0.00025 2.79440 R4 2.93483 -0.00002 0.00000 0.00153 0.00153 2.93636 R5 2.66234 -0.00036 0.00000 0.00677 0.00679 2.66912 R6 3.69571 0.00011 0.00000 -0.00838 -0.00839 3.68732 R7 3.68629 -0.00004 0.00000 0.00581 0.00580 3.69209 R8 4.07017 -0.00015 0.00000 -0.01590 -0.01592 4.05425 R9 3.88409 -0.00011 0.00000 0.00108 0.00107 3.88517 R10 3.85274 -0.00004 0.00000 0.00174 0.00174 3.85449 R11 2.39688 0.00008 0.00000 -0.00141 -0.00142 2.39546 R12 4.33657 0.00005 0.00000 0.02419 0.02421 4.36078 R13 2.89645 -0.00014 0.00000 -0.00070 -0.00070 2.89575 R14 2.12354 -0.00000 0.00000 0.00002 0.00002 2.12356 R15 2.69874 -0.00011 0.00000 -0.00297 -0.00295 2.69579 R16 2.69057 -0.00012 0.00000 -0.00170 -0.00163 2.68895 R17 2.70660 -0.00012 0.00000 -0.00034 -0.00033 2.70627 R18 2.72055 -0.00005 0.00000 0.00027 0.00028 2.72083 R19 2.09225 -0.00004 0.00000 0.00041 0.00041 2.09266 R20 2.07753 0.00008 0.00000 -0.00037 -0.00037 2.07716 R21 2.92834 0.00018 0.00000 0.00126 0.00119 2.92953 R22 2.09902 0.00004 0.00000 0.00000 0.00000 2.09902 R23 2.07545 -0.00004 0.00000 -0.00013 -0.00013 2.07532 R24 2.88688 -0.00007 0.00000 0.00174 0.00178 2.88866 R25 2.07520 -0.00001 0.00000 -0.00003 -0.00003 2.07517 R26 2.09589 -0.00001 0.00000 0.00010 0.00010 2.09598 R27 2.88040 -0.00018 0.00000 0.00019 0.00019 2.88059 R28 2.08149 -0.00004 0.00000 -0.00027 -0.00027 2.08122 R29 2.08678 0.00001 0.00000 -0.00007 -0.00007 2.08671 R30 2.90703 -0.00009 0.00000 0.00010 0.00010 2.90712 R31 2.29722 0.00023 0.00000 -0.00007 -0.00007 2.29715 R32 2.78273 0.00016 0.00000 0.00006 0.00007 2.78280 R33 2.08940 0.00001 0.00000 -0.00000 -0.00000 2.08940 R34 2.08391 0.00003 0.00000 0.00003 0.00003 2.08394 R35 2.92602 0.00001 0.00000 -0.00030 -0.00030 2.92572 R36 2.90680 -0.00000 0.00000 -0.00002 -0.00002 2.90678 R37 2.90912 0.00000 0.00000 0.00026 0.00026 2.90937 R38 2.91414 -0.00005 0.00000 -0.00030 -0.00030 2.91384 R39 2.08832 -0.00000 0.00000 0.00002 0.00002 2.08834 R40 2.90858 0.00000 0.00000 0.00000 0.00000 2.90858 R41 2.90906 -0.00001 0.00000 -0.00000 -0.00000 2.90906 R42 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 R43 2.09013 0.00000 0.00000 0.00002 0.00002 2.09015 R44 2.90853 0.00000 0.00000 0.00002 0.00002 2.90855 R45 2.08432 -0.00002 0.00000 0.00002 0.00002 2.08434 R46 2.08734 0.00000 0.00000 -0.00009 -0.00009 2.08724 R47 2.90942 -0.00001 0.00000 -0.00003 -0.00003 2.90939 R48 2.08780 0.00000 0.00000 0.00003 0.00003 2.08783 R49 2.90958 -0.00001 0.00000 -0.00006 -0.00006 2.90952 R50 2.09022 -0.00000 0.00000 0.00002 0.00002 2.09024 R51 2.09036 0.00000 0.00000 0.00001 0.00001 2.09037 R52 2.90908 -0.00000 0.00000 -0.00002 -0.00002 2.90906 R53 2.07983 0.00002 0.00000 -0.00021 -0.00021 2.07962 R54 2.08424 0.00001 0.00000 0.00016 0.00016 2.08440 R55 2.90477 0.00002 0.00000 0.00007 0.00007 2.90483 R56 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 R57 2.09032 -0.00000 0.00000 0.00001 0.00001 2.09033 R58 2.90855 0.00001 0.00000 0.00005 0.00005 2.90860 R59 2.08839 -0.00000 0.00000 0.00004 0.00004 2.08843 R60 2.08459 -0.00004 0.00000 -0.00014 -0.00014 2.08445 R61 2.09081 0.00005 0.00000 -0.00026 -0.00026 2.09055 R62 2.90711 -0.00002 0.00000 -0.00038 -0.00038 2.90672 R63 2.91319 -0.00006 0.00000 -0.00017 -0.00017 2.91303 R64 2.08742 0.00002 0.00000 0.00006 0.00006 2.08748 R65 2.91077 0.00000 0.00000 -0.00001 -0.00001 2.91076 R66 2.90859 0.00001 0.00000 -0.00002 -0.00002 2.90857 R67 2.90865 -0.00001 0.00000 -0.00030 -0.00030 2.90835 R68 2.93360 -0.00000 0.00000 0.00010 0.00010 2.93370 R69 2.08458 -0.00002 0.00000 -0.00011 -0.00011 2.08447 R70 2.08496 -0.00002 0.00000 0.00006 0.00006 2.08502 R71 2.90685 -0.00000 0.00000 0.00014 0.00014 2.90699 R72 2.08984 0.00000 0.00000 -0.00001 -0.00001 2.08983 R73 2.09022 -0.00000 0.00000 -0.00001 -0.00001 2.09021 R74 2.91041 0.00003 0.00000 0.00017 0.00017 2.91058 R75 2.08768 0.00000 0.00000 -0.00002 -0.00002 2.08766 R76 2.90828 -0.00001 0.00000 0.00003 0.00003 2.90831 R77 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 R78 2.08985 0.00000 0.00000 -0.00001 -0.00001 2.08984 R79 2.90885 -0.00003 0.00000 -0.00005 -0.00005 2.90880 R80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 R81 2.08983 0.00000 0.00000 -0.00001 -0.00001 2.08982 R82 2.90854 0.00002 0.00000 0.00008 0.00008 2.90862 R83 2.09084 -0.00000 0.00000 -0.00003 -0.00003 2.09081 R84 2.08670 0.00001 0.00000 0.00007 0.00007 2.08678 R85 2.90760 -0.00001 0.00000 0.00011 0.00011 2.90772 R86 2.08792 0.00000 0.00000 -0.00001 -0.00001 2.08791 R87 2.90167 -0.00003 0.00000 0.00019 0.00018 2.90185 R88 2.08372 -0.00003 0.00000 0.00001 0.00001 2.08373 R89 2.08229 -0.00011 0.00000 0.00027 0.00027 2.08256 R90 2.08595 -0.00001 0.00000 0.00002 0.00002 2.08597 R91 2.08297 -0.00002 0.00000 -0.00007 -0.00007 2.08290 R92 2.91716 0.00002 0.00000 0.00315 0.00310 2.92026 R93 2.08379 -0.00002 0.00000 -0.00049 -0.00049 2.08330 R94 2.08218 -0.00004 0.00000 -0.00023 -0.00023 2.08195 R95 2.08265 -0.00002 0.00000 -0.00011 -0.00011 2.08254 R96 2.08365 0.00006 0.00000 -0.00008 -0.00008 2.08358 R97 2.92127 -0.00012 0.00000 -0.00077 -0.00077 2.92051 R98 2.91684 0.00045 0.00000 0.00082 0.00082 2.91766 R99 2.91785 -0.00018 0.00000 0.00019 0.00019 2.91804 R100 2.08818 0.00002 0.00000 0.00011 0.00011 2.08828 R101 2.08633 -0.00043 0.00000 -0.00104 -0.00104 2.08529 R102 2.08617 0.00006 0.00000 0.00012 0.00012 2.08629 R103 2.08824 -0.00002 0.00000 -0.00006 -0.00006 2.08818 R104 2.08606 0.00003 0.00000 0.00010 0.00010 2.08616 R105 2.08608 0.00004 0.00000 0.00008 0.00008 2.08616 R106 2.08550 0.00013 0.00000 0.00065 0.00065 2.08615 R107 2.08658 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2.03410 A5 2.03506 -0.00064 0.00000 -0.00144 -0.00137 2.03368 A6 2.00545 -0.00053 0.00000 -0.00487 -0.00487 2.00058 A7 2.45255 0.00008 0.00000 0.00066 0.00065 2.45320 A8 2.30783 -0.00001 0.00000 -0.00055 -0.00060 2.30723 A9 1.55895 -0.00006 0.00000 0.00035 0.00033 1.55928 A10 1.67386 0.00022 0.00000 -0.00081 -0.00080 1.67306 A11 1.62022 -0.00001 0.00000 0.00399 0.00399 1.62421 A12 1.55708 0.00001 0.00000 -0.00124 -0.00125 1.55583 A13 1.93366 0.00016 0.00000 0.00188 0.00189 1.93555 A14 2.40083 0.00007 0.00000 0.00267 0.00265 2.40348 A15 1.57444 -0.00019 0.00000 -0.00741 -0.00737 1.56707 A16 1.47008 0.00004 0.00000 0.00306 0.00303 1.47311 A17 1.93938 -0.00024 0.00000 -0.00515 -0.00514 1.93424 A18 2.17001 0.00001 0.00000 0.00086 0.00082 2.17083 A19 1.61520 -0.00004 0.00000 -0.00137 -0.00137 1.61383 A20 2.45995 0.00004 0.00000 0.00195 0.00196 2.46191 A21 1.84942 -0.00007 0.00000 0.00032 0.00032 1.84974 A22 1.81428 -0.00008 0.00000 -0.00160 -0.00159 1.81269 A23 1.60995 0.00011 0.00000 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0.00000 -0.00752 -0.00753 2.11027 D439 -2.05436 0.00001 0.00000 -0.00754 -0.00755 -2.06191 D440 0.05512 0.00002 0.00000 -0.00828 -0.00828 0.04684 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.565812 0.001800 NO RMS Displacement 0.061542 0.001200 NO Predicted change in Energy=-2.134040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.468727 1.134287 0.668033 2 1 0 0.882903 0.021453 0.031526 3 8 0 -0.784207 0.976285 0.905580 4 3 0 -2.108271 -0.263557 0.186550 5 8 0 -0.660221 -1.339710 -0.563293 6 6 0 0.531461 -1.336859 -0.131135 7 8 0 -3.523751 -1.542732 -0.794747 8 8 0 -2.708709 -1.008083 2.006455 9 6 0 -4.834175 -1.746732 -0.269179 10 1 0 -5.572821 -1.198375 -0.885633 11 1 0 -4.841619 -1.328324 0.747228 12 6 0 -3.217008 -2.626316 -1.664505 13 1 0 -3.695442 -2.465623 -2.653973 14 1 0 -2.125027 -2.643123 -1.780092 15 6 0 -2.359033 -0.269431 3.182473 16 1 0 -2.109812 0.752017 2.865576 17 1 0 -3.219846 -0.255131 3.881761 18 6 0 -2.305324 -2.382840 2.149112 19 1 0 -1.671341 -2.629957 1.283124 20 1 0 -3.200998 -3.028294 2.126606 21 6 0 1.380142 1.024357 1.827297 22 6 0 2.089505 0.833388 2.795810 23 6 0 0.509864 3.612877 0.293041 24 1 0 1.108996 3.745535 1.212785 25 1 0 -0.552624 3.613631 0.588384 26 6 0 0.847185 2.245509 -0.350013 27 6 0 0.796455 4.757494 -0.693763 28 1 0 0.547493 5.722495 -0.216220 29 6 0 2.286860 4.739509 -1.077646 30 1 0 2.910714 4.892900 -0.177478 31 1 0 2.510774 5.567882 -1.775523 32 6 0 2.336822 2.249121 -0.738931 33 1 0 2.606708 1.282831 -1.197213 34 1 0 2.961286 2.363026 0.164972 35 6 0 2.630392 3.389052 -1.731247 36 1 0 3.701415 3.369561 -2.001769 37 6 0 1.774172 3.199431 -2.996735 38 1 0 1.993904 4.000481 -3.727156 39 1 0 2.025750 2.237627 -3.481779 40 6 0 -0.009152 2.084221 -1.622115 41 1 0 -1.072325 2.078210 -1.338041 42 1 0 0.202301 1.106265 -2.086377 43 6 0 -0.060706 4.569546 -1.958564 44 1 0 -1.134525 4.595903 -1.694148 45 1 0 0.122074 5.398345 -2.667976 46 6 0 0.282935 3.220573 -2.615232 47 1 0 -0.334413 3.082066 -3.521352 48 6 0 3.043929 -1.623981 -0.321709 49 1 0 3.208479 -0.535015 -0.260251 50 1 0 3.049311 -2.005198 0.716788 51 6 0 4.172789 -2.283725 -1.131885 52 1 0 5.144867 -2.053375 -0.660453 53 6 0 1.676086 -1.914184 -0.970579 54 6 0 1.671385 -1.394911 -2.419354 55 1 0 1.806172 -0.300122 -2.421191 56 1 0 0.689101 -1.600129 -2.878013 57 6 0 4.153888 -1.736606 -2.571627 58 1 0 4.977205 -2.184755 -3.158401 59 1 0 4.318122 -0.642819 -2.561831 60 6 0 2.798714 -2.057844 -3.229327 61 1 0 2.786125 -1.665847 -4.262108 62 6 0 2.587017 -3.582053 -3.252312 63 1 0 1.622361 -3.821830 -3.736810 64 1 0 3.381791 -4.068235 -3.848106 65 6 0 3.959279 -3.807750 -1.159147 66 1 0 3.987998 -4.211446 -0.129991 67 1 0 4.774364 -4.296668 -1.724457 68 6 0 1.474952 -3.453140 -1.005996 69 1 0 1.459017 -3.847276 0.027706 70 1 0 0.492753 -3.678493 -1.457576 71 6 0 2.601478 -4.123669 -1.811552 72 1 0 2.439655 -5.216564 -1.823198 73 1 0 0.684935 -1.550450 0.961391 74 6 0 -1.169796 -1.019395 3.771450 75 6 0 -1.548467 -2.479725 3.484927 76 6 0 -5.090921 -3.274867 -0.315362 77 6 0 -3.808680 -3.847352 -0.960477 78 1 0 -5.978321 -3.500957 -0.929178 79 1 0 -5.268204 -3.693447 0.688209 80 1 0 -4.009876 -4.683322 -1.649789 81 1 0 -3.107552 -4.201719 -0.186830 82 1 0 -1.015583 -0.811706 4.843341 83 1 0 -0.257816 -0.733491 3.222768 84 1 0 -2.209936 -2.867618 4.278951 85 1 0 -0.673412 -3.146584 3.418004 86 6 0 2.946892 0.554558 3.960144 87 6 0 3.109914 -0.975804 4.101138 88 1 0 3.753285 -1.211507 4.968146 89 1 0 2.130664 -1.462227 4.249964 90 1 0 3.572731 -1.405283 3.195490 91 6 0 4.329754 1.208730 3.751429 92 1 0 4.984163 1.001607 4.617404 93 1 0 4.817529 0.812563 2.843779 94 1 0 4.234416 2.303042 3.641449 95 6 0 2.283271 1.122952 5.233317 96 1 0 2.151424 2.216064 5.153216 97 1 0 1.290935 0.666695 5.393752 98 1 0 2.911839 0.911684 6.117306 99 8 0 -3.343908 1.239496 -0.425361 100 6 0 -4.006308 1.427110 -1.669421 101 1 0 -3.374625 2.057678 -2.327362 102 6 0 -3.554064 2.433402 0.318206 103 1 0 -2.870102 3.222768 -0.050729 104 1 0 -3.310849 2.226986 1.369229 105 6 0 -5.324194 2.144648 -1.319397 106 1 0 -5.597731 2.882396 -2.090469 107 1 0 -6.152247 1.422371 -1.237626 108 6 0 -5.025259 2.799749 0.057084 109 1 0 -5.179099 3.890603 0.054806 110 1 0 -5.672012 2.370774 0.839494 111 1 0 -4.128908 0.438116 -2.130287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0715740 0.0612731 0.0545230 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6633.1108080408 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.8489623447 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70990 LenP2D= 175270. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.01D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 0.002578 -0.005992 -0.001474 Ang= 0.77 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105779532. Iteration 1 A*A^-1 deviation from unit magnitude is 2.15D-14 for 5928. Iteration 1 A*A^-1 deviation from orthogonality is 5.50D-15 for 5928 1895. Iteration 1 A^-1*A deviation from unit magnitude is 2.15D-14 for 5928. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 4337 3455. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79206762 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70990 LenP2D= 175270. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000065063 -0.000107215 -0.000020653 2 1 -0.000024440 0.000032783 -0.000089410 3 8 -0.000014214 -0.000113934 -0.000062032 4 3 -0.000018980 0.000073480 0.000063800 5 8 0.000022276 -0.000006488 -0.000006599 6 6 -0.000004830 0.000034221 -0.000018569 7 8 0.000019459 -0.000063542 -0.000012574 8 8 -0.000009329 0.000003887 -0.000026783 9 6 0.000016255 0.000014823 -0.000009747 10 1 0.000015224 0.000010461 0.000022060 11 1 -0.000024861 -0.000002190 -0.000004448 12 6 -0.000001796 0.000024995 -0.000021354 13 1 -0.000010876 0.000002446 -0.000004736 14 1 -0.000026777 -0.000002667 0.000021143 15 6 0.000021661 0.000009053 0.000005820 16 1 0.000015902 -0.000000411 0.000009340 17 1 -0.000006073 -0.000005005 -0.000005368 18 6 -0.000003997 -0.000001954 0.000008604 19 1 -0.000009359 -0.000000023 0.000011370 20 1 0.000008870 -0.000005158 -0.000000674 21 6 0.000016285 0.000014788 0.000006751 22 6 0.000208843 0.000189179 0.000253369 23 6 0.000006273 -0.000000027 -0.000002650 24 1 -0.000002378 -0.000002394 0.000001939 25 1 -0.000007319 0.000005302 0.000002095 26 6 0.000073681 0.000080183 0.000085230 27 6 0.000000840 -0.000000695 0.000000036 28 1 0.000001646 0.000000163 0.000000507 29 6 -0.000000102 0.000001179 0.000001878 30 1 0.000000718 0.000000867 -0.000000145 31 1 0.000002063 0.000000270 0.000000177 32 6 -0.000001131 0.000006694 -0.000003047 33 1 0.000000958 0.000011154 0.000002866 34 1 0.000000342 -0.000000988 0.000000982 35 6 0.000004114 -0.000001040 -0.000002369 36 1 0.000000794 -0.000000019 0.000000446 37 6 0.000002018 0.000002932 -0.000000399 38 1 0.000001378 0.000000480 -0.000000131 39 1 0.000001051 0.000000818 0.000000118 40 6 0.000000063 -0.000005208 0.000006532 41 1 -0.000001411 -0.000000448 0.000004856 42 1 0.000001068 -0.000014204 0.000012321 43 6 0.000001353 0.000001975 0.000003205 44 1 0.000001829 0.000000200 -0.000000560 45 1 0.000000938 -0.000000182 0.000001294 46 6 -0.000000770 -0.000001259 -0.000001196 47 1 0.000001622 0.000000259 0.000001054 48 6 0.000016733 -0.000013007 0.000026100 49 1 -0.000003378 -0.000018419 0.000002776 50 1 0.000016805 -0.000002534 -0.000002530 51 6 0.000002392 0.000003019 0.000002140 52 1 0.000001060 0.000002777 0.000007968 53 6 -0.000005405 -0.000008002 -0.000000206 54 6 0.000005311 -0.000008408 0.000005294 55 1 -0.000004595 -0.000007947 -0.000001661 56 1 -0.000001100 0.000017876 0.000004412 57 6 -0.000000139 0.000005592 -0.000001490 58 1 0.000000326 0.000000983 -0.000000560 59 1 -0.000000232 0.000000734 -0.000001420 60 6 0.000002407 -0.000001132 -0.000000030 61 1 0.000001215 0.000000897 -0.000000930 62 6 -0.000000188 -0.000001467 0.000000121 63 1 0.000000147 0.000001263 -0.000000715 64 1 0.000000264 0.000000716 -0.000001455 65 6 -0.000000947 0.000003186 -0.000002440 66 1 -0.000001560 0.000000408 -0.000000904 67 1 -0.000000389 0.000001207 -0.000001197 68 6 -0.000000896 0.000003623 -0.000004553 69 1 -0.000001851 0.000000663 -0.000000898 70 1 0.000003739 0.000004323 -0.000000262 71 6 -0.000000548 0.000001154 -0.000002543 72 1 -0.000001005 0.000000608 -0.000001111 73 1 -0.000016562 -0.000001440 -0.000004155 74 6 0.000025183 0.000006828 -0.000001959 75 6 -0.000010873 -0.000003365 -0.000009592 76 6 -0.000024647 -0.000000229 0.000028088 77 6 0.000003293 -0.000010173 0.000001369 78 1 -0.000013419 0.000002826 -0.000015813 79 1 0.000017361 -0.000000303 0.000004862 80 1 0.000003187 -0.000000664 0.000000655 81 1 -0.000000733 0.000004300 -0.000003679 82 1 -0.000006546 -0.000010829 -0.000000065 83 1 0.000131374 0.000014920 -0.000046734 84 1 -0.000000850 0.000000384 -0.000002604 85 1 0.000005973 0.000002737 0.000007856 86 6 -0.000341886 -0.000113756 -0.000268705 87 6 0.000308810 -0.000082823 0.000263155 88 1 -0.000021659 0.000026133 -0.000002200 89 1 -0.000242266 0.000030286 0.000000500 90 1 0.000008498 0.000040149 -0.000018234 91 6 -0.000104179 0.000005527 -0.000023788 92 1 -0.000013921 0.000015282 -0.000019254 93 1 -0.000011997 0.000007787 -0.000001295 94 1 -0.000018321 0.000024947 -0.000005587 95 6 0.000069292 -0.000129928 -0.000078191 96 1 0.000008454 0.000032143 -0.000034602 97 1 -0.000003830 0.000003358 -0.000001796 98 1 -0.000006200 -0.000010019 0.000002346 99 8 0.000093681 -0.000089543 -0.000014820 100 6 -0.000059324 0.000067009 -0.000001595 101 1 0.000007623 -0.000007436 -0.000010687 102 6 -0.000019600 -0.000020653 0.000015540 103 1 0.000004533 -0.000008975 -0.000028543 104 1 -0.000018820 0.000054466 -0.000002135 105 6 0.000027399 -0.000081899 -0.000006632 106 1 -0.000029594 -0.000011992 -0.000010279 107 1 0.000027967 0.000033693 -0.000022359 108 6 -0.000030651 0.000085141 0.000006520 109 1 0.000030142 -0.000014336 0.000065092 110 1 -0.000020379 -0.000036850 -0.000023596 111 1 0.000001502 0.000001640 0.000004665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341886 RMS 0.000048826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016239 RMS 0.000063652 Search for a saddle point. Step number 34 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 25 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02073 0.00004 0.00023 0.00050 0.00051 Eigenvalues --- 0.00074 0.00108 0.00172 0.00241 0.00270 Eigenvalues --- 0.00324 0.00384 0.00390 0.00413 0.00430 Eigenvalues --- 0.00456 0.00500 0.00540 0.00588 0.00631 Eigenvalues --- 0.00650 0.00768 0.00847 0.00882 0.00896 Eigenvalues --- 0.00908 0.00924 0.00941 0.00985 0.01020 Eigenvalues --- 0.01038 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01127 0.01289 0.01418 0.01506 0.01655 Eigenvalues --- 0.01962 0.02033 0.02077 0.02103 0.02129 Eigenvalues --- 0.02156 0.02161 0.02178 0.02284 0.02430 Eigenvalues --- 0.02553 0.02803 0.02906 0.03157 0.03158 Eigenvalues --- 0.03239 0.03314 0.03350 0.03427 0.03439 Eigenvalues --- 0.03605 0.03665 0.03690 0.03815 0.03836 Eigenvalues --- 0.03842 0.03846 0.03862 0.03866 0.03892 Eigenvalues --- 0.03918 0.03927 0.03966 0.03977 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04152 Eigenvalues --- 0.04177 0.04203 0.04221 0.04368 0.04407 Eigenvalues --- 0.04450 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04520 0.04550 0.04610 0.04616 0.04628 Eigenvalues --- 0.04629 0.04638 0.04655 0.04723 0.04926 Eigenvalues --- 0.05053 0.05077 0.05112 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05277 0.05328 0.05408 Eigenvalues --- 0.05443 0.05624 0.05633 0.05806 0.05837 Eigenvalues --- 0.05897 0.05986 0.05997 0.06008 0.06016 Eigenvalues --- 0.06062 0.06067 0.06093 0.06134 0.06209 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06681 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07082 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07654 0.07716 0.07723 0.07741 0.07753 Eigenvalues --- 0.07792 0.07876 0.07908 0.07955 0.07974 Eigenvalues --- 0.07990 0.08070 0.08096 0.08135 0.08147 Eigenvalues --- 0.08163 0.08233 0.08254 0.08289 0.08321 Eigenvalues --- 0.08400 0.08496 0.08676 0.08801 0.08926 Eigenvalues --- 0.09018 0.09025 0.09183 0.09301 0.09382 Eigenvalues --- 0.09398 0.09859 0.09895 0.10035 0.10090 Eigenvalues --- 0.10187 0.10288 0.10474 0.11230 0.11567 Eigenvalues --- 0.12124 0.12127 0.12247 0.12685 0.14058 Eigenvalues --- 0.14296 0.14864 0.14876 0.15503 0.16062 Eigenvalues --- 0.17058 0.17268 0.17367 0.17454 0.17595 Eigenvalues --- 0.17757 0.18292 0.18943 0.19599 0.20674 Eigenvalues --- 0.20796 0.20935 0.20999 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22670 0.22761 0.22932 0.23216 0.23296 Eigenvalues --- 0.24207 0.24363 0.24461 0.24478 0.24528 Eigenvalues --- 0.24572 0.24590 0.24651 0.24871 0.24945 Eigenvalues --- 0.26083 0.26801 0.26847 0.26903 0.26963 Eigenvalues --- 0.27123 0.27156 0.27605 0.27625 0.27785 Eigenvalues --- 0.27914 0.27999 0.28170 0.28229 0.28860 Eigenvalues --- 0.29248 0.29392 0.29831 0.30084 0.30302 Eigenvalues --- 0.30492 0.30743 0.30841 0.31210 0.31339 Eigenvalues --- 0.32023 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33056 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33487 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33868 Eigenvalues --- 0.33878 0.33915 0.33936 0.34011 0.34096 Eigenvalues --- 0.34311 0.34497 0.34722 0.34836 0.35108 Eigenvalues --- 0.35196 0.35340 0.35412 0.35678 0.51582 Eigenvalues --- 0.62415 1.06220 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56322 0.55427 -0.12268 -0.12192 -0.11814 D66 D73 D75 D63 D23 1 0.11729 0.11664 -0.11636 0.11350 -0.11261 RFO step: Lambda0=2.060964338D-08 Lambda=-7.97505615D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05000051 RMS(Int)= 0.00107361 Iteration 2 RMS(Cart)= 0.00190625 RMS(Int)= 0.00005151 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00005149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54593 -0.00001 0.00000 0.00055 0.00057 2.54651 R2 2.42831 -0.00012 0.00000 -0.00017 -0.00016 2.42814 R3 2.79440 -0.00014 0.00000 -0.00006 -0.00005 2.79435 R4 2.93636 0.00002 0.00000 -0.00056 -0.00056 2.93580 R5 2.66912 -0.00002 0.00000 -0.00196 -0.00196 2.66717 R6 3.68732 -0.00009 0.00000 0.00516 0.00515 3.69247 R7 3.69209 -0.00001 0.00000 -0.00066 -0.00069 3.69140 R8 4.05425 -0.00000 0.00000 -0.01710 -0.01713 4.03712 R9 3.88517 0.00001 0.00000 0.00097 0.00097 3.88614 R10 3.85449 -0.00000 0.00000 0.00300 0.00300 3.85749 R11 2.39546 0.00002 0.00000 0.00038 0.00038 2.39584 R12 4.36078 0.00001 0.00000 0.02227 0.02230 4.38308 R13 2.89575 0.00004 0.00000 0.00006 0.00006 2.89580 R14 2.12356 0.00000 0.00000 0.00001 0.00001 2.12356 R15 2.69579 0.00001 0.00000 -0.00267 -0.00269 2.69310 R16 2.68895 0.00003 0.00000 -0.00078 -0.00075 2.68820 R17 2.70627 0.00006 0.00000 -0.00002 -0.00002 2.70625 R18 2.72083 0.00001 0.00000 -0.00027 -0.00027 2.72056 R19 2.09266 -0.00001 0.00000 0.00048 0.00048 2.09314 R20 2.07716 0.00001 0.00000 -0.00029 -0.00029 2.07686 R21 2.92953 -0.00000 0.00000 0.00056 0.00048 2.93001 R22 2.09902 0.00000 0.00000 -0.00008 -0.00008 2.09893 R23 2.07532 0.00000 0.00000 -0.00017 -0.00014 2.07517 R24 2.88866 -0.00000 0.00000 0.00175 0.00182 2.89048 R25 2.07517 0.00000 0.00000 0.00009 0.00009 2.07526 R26 2.09598 0.00001 0.00000 0.00007 0.00007 2.09605 R27 2.88059 0.00011 0.00000 0.00055 0.00055 2.88114 R28 2.08122 0.00000 0.00000 -0.00009 -0.00009 2.08113 R29 2.08671 -0.00001 0.00000 -0.00037 -0.00037 2.08634 R30 2.90712 0.00003 0.00000 -0.00016 -0.00016 2.90697 R31 2.29715 -0.00014 0.00000 0.00002 0.00001 2.29716 R32 2.78280 -0.00011 0.00000 -0.00006 -0.00006 2.78274 R33 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 R34 2.08394 0.00001 0.00000 0.00007 0.00007 2.08401 R35 2.92572 -0.00000 0.00000 0.00028 0.00028 2.92600 R36 2.90678 0.00000 0.00000 -0.00010 -0.00010 2.90668 R37 2.90937 -0.00000 0.00000 -0.00030 -0.00030 2.90907 R38 2.91384 0.00002 0.00000 0.00015 0.00015 2.91399 R39 2.08834 -0.00000 0.00000 0.00001 0.00001 2.08835 R40 2.90858 0.00001 0.00000 -0.00001 -0.00001 2.90857 R41 2.90906 -0.00000 0.00000 -0.00002 -0.00002 2.90904 R42 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 R43 2.09015 0.00000 0.00000 0.00000 0.00000 2.09016 R44 2.90855 0.00000 0.00000 -0.00004 -0.00004 2.90851 R45 2.08434 0.00001 0.00000 -0.00013 -0.00013 2.08421 R46 2.08724 -0.00000 0.00000 0.00010 0.00010 2.08734 R47 2.90939 0.00000 0.00000 -0.00002 -0.00002 2.90937 R48 2.08783 0.00000 0.00000 0.00000 0.00000 2.08783 R49 2.90952 -0.00000 0.00000 0.00002 0.00002 2.90954 R50 2.09024 -0.00000 0.00000 0.00001 0.00001 2.09025 R51 2.09037 0.00000 0.00000 0.00001 0.00001 2.09038 R52 2.90906 -0.00000 0.00000 0.00007 0.00007 2.90913 R53 2.07962 0.00000 0.00000 0.00040 0.00040 2.08002 R54 2.08440 -0.00001 0.00000 -0.00007 -0.00007 2.08434 R55 2.90483 -0.00001 0.00000 0.00012 0.00012 2.90495 R56 2.09043 -0.00000 0.00000 0.00001 0.00001 2.09044 R57 2.09033 0.00000 0.00000 0.00002 0.00002 2.09035 R58 2.90860 -0.00001 0.00000 -0.00002 -0.00002 2.90858 R59 2.08843 0.00000 0.00000 -0.00001 -0.00001 2.08842 R60 2.08445 0.00002 0.00000 -0.00007 -0.00007 2.08438 R61 2.09055 0.00000 0.00000 -0.00011 -0.00011 2.09044 R62 2.90672 0.00001 0.00000 0.00005 0.00005 2.90677 R63 2.91303 0.00003 0.00000 0.00012 0.00012 2.91315 R64 2.08748 -0.00000 0.00000 -0.00001 -0.00001 2.08747 R65 2.91076 -0.00001 0.00000 -0.00006 -0.00006 2.91071 R66 2.90857 0.00000 0.00000 -0.00001 -0.00001 2.90856 R67 2.90835 0.00001 0.00000 0.00002 0.00002 2.90836 R68 2.93370 0.00000 0.00000 0.00013 0.00013 2.93383 R69 2.08447 0.00001 0.00000 0.00006 0.00006 2.08454 R70 2.08502 0.00001 0.00000 -0.00000 -0.00000 2.08501 R71 2.90699 0.00000 0.00000 0.00005 0.00005 2.90705 R72 2.08983 0.00000 0.00000 0.00001 0.00001 2.08984 R73 2.09021 0.00000 0.00000 0.00001 0.00001 2.09022 R74 2.91058 -0.00001 0.00000 -0.00007 -0.00007 2.91051 R75 2.08766 -0.00000 0.00000 0.00000 0.00000 2.08766 R76 2.90831 0.00000 0.00000 0.00005 0.00005 2.90836 R77 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08965 R78 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08985 R79 2.90880 0.00001 0.00000 0.00002 0.00002 2.90881 R80 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 R81 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 R82 2.90862 0.00000 0.00000 -0.00003 -0.00003 2.90859 R83 2.09081 0.00000 0.00000 0.00002 0.00002 2.09082 R84 2.08678 -0.00000 0.00000 0.00001 0.00001 2.08679 R85 2.90772 0.00000 0.00000 -0.00002 -0.00002 2.90769 R86 2.08791 -0.00000 0.00000 0.00001 0.00001 2.08791 R87 2.90185 0.00001 0.00000 0.00005 0.00004 2.90190 R88 2.08373 0.00000 0.00000 -0.00022 -0.00022 2.08352 R89 2.08256 0.00008 0.00000 0.00047 0.00047 2.08303 R90 2.08597 0.00000 0.00000 -0.00003 -0.00003 2.08594 R91 2.08290 0.00001 0.00000 0.00005 0.00005 2.08295 R92 2.92026 -0.00001 0.00000 0.00304 0.00301 2.92327 R93 2.08330 0.00000 0.00000 -0.00040 -0.00040 2.08291 R94 2.08195 -0.00001 0.00000 -0.00021 -0.00021 2.08174 R95 2.08254 -0.00000 0.00000 -0.00014 -0.00014 2.08240 R96 2.08358 0.00000 0.00000 -0.00022 -0.00022 2.08335 R97 2.92051 0.00001 0.00000 0.00072 0.00072 2.92122 R98 2.91766 -0.00016 0.00000 -0.00074 -0.00074 2.91692 R99 2.91804 0.00010 0.00000 -0.00031 -0.00031 2.91773 R100 2.08828 -0.00001 0.00000 0.00005 0.00005 2.08833 R101 2.08529 0.00022 0.00000 0.00140 0.00140 2.08669 R102 2.08629 0.00000 0.00000 -0.00018 -0.00018 2.08611 R103 2.08818 0.00001 0.00000 0.00006 0.00006 2.08824 R104 2.08616 -0.00000 0.00000 -0.00005 -0.00005 2.08611 R105 2.08616 -0.00002 0.00000 -0.00011 -0.00011 2.08605 R106 2.08615 -0.00004 0.00000 -0.00056 -0.00056 2.08560 R107 2.08611 0.00000 0.00000 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A24 2.11135 0.00001 0.00000 -0.00029 -0.00028 2.11107 A25 2.04813 -0.00006 0.00000 0.00007 0.00007 2.04820 A26 1.93796 0.00006 0.00000 -0.00030 -0.00031 1.93765 A27 2.12094 0.00004 0.00000 0.01187 0.01202 2.13296 A28 2.20358 -0.00001 0.00000 0.00458 0.00448 2.20807 A29 1.89054 -0.00003 0.00000 -0.00681 -0.00722 1.88331 A30 2.05875 -0.00002 0.00000 0.00322 0.00321 2.06196 A31 1.93014 0.00003 0.00000 0.00205 0.00204 1.93217 A32 1.92060 -0.00003 0.00000 0.00059 0.00058 1.92118 A33 1.91433 -0.00001 0.00000 -0.00105 -0.00088 1.91345 A34 1.86760 0.00000 0.00000 0.00151 0.00168 1.86928 A35 1.85680 0.00002 0.00000 -0.00138 -0.00193 1.85487 A36 1.89837 0.00001 0.00000 0.00135 0.00127 1.89964 A37 1.94021 -0.00001 0.00000 -0.00257 -0.00245 1.93776 A38 1.98412 -0.00001 0.00000 0.00213 0.00228 1.98640 A39 1.91929 -0.00000 0.00000 -0.00125 -0.00124 1.91805 A40 1.86538 0.00001 0.00000 0.00082 0.00085 1.86623 A41 1.81659 0.00001 0.00000 0.00068 0.00054 1.81713 A42 1.91425 0.00002 0.00000 0.00039 0.00037 1.91462 A43 1.93812 -0.00001 0.00000 0.00008 0.00008 1.93820 A44 2.00548 -0.00002 0.00000 -0.00074 -0.00064 2.00484 A45 2.17369 -0.00001 0.00000 -0.00657 -0.00669 2.16699 A46 1.87361 -0.00001 0.00000 -0.00069 -0.00069 1.87292 A47 1.91228 -0.00001 0.00000 -0.00024 -0.00024 1.91204 A48 1.82763 0.00003 0.00000 0.00129 0.00129 1.82892 A49 1.92419 0.00001 0.00000 0.00057 0.00057 1.92476 A50 1.97369 -0.00001 0.00000 0.00039 0.00039 1.97407 A51 1.94790 -0.00001 0.00000 -0.00130 -0.00130 1.94660 A52 1.87299 0.00000 0.00000 0.00022 0.00022 1.87321 A53 1.90588 -0.00002 0.00000 0.00007 0.00007 1.90595 A54 1.85876 0.00002 0.00000 0.00029 0.00029 1.85906 A55 1.89625 -0.00000 0.00000 -0.00002 -0.00002 1.89623 A56 1.96647 0.00001 0.00000 0.00022 0.00021 1.96668 A57 1.96053 -0.00001 0.00000 -0.00073 -0.00073 1.95980 A58 1.87467 0.00000 0.00000 0.00007 0.00007 1.87474 A59 1.91072 0.00000 0.00000 0.00011 0.00011 1.91083 A60 1.92135 -0.00000 0.00000 0.00001 0.00001 1.92136 A61 1.89838 -0.00000 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0.00000 0.00378 0.00385 -3.13265 D385 -1.04331 0.00010 0.00000 0.00389 0.00396 -1.03935 D386 1.05310 0.00010 0.00000 0.00420 0.00427 1.05737 D387 -1.05472 -0.00014 0.00000 -0.00139 -0.00138 -1.05610 D388 1.03847 -0.00014 0.00000 -0.00128 -0.00127 1.03720 D389 3.13489 -0.00013 0.00000 -0.00097 -0.00096 3.13393 D390 1.04871 0.00003 0.00000 0.00050 0.00041 1.04912 D391 -3.14129 0.00003 0.00000 0.00061 0.00052 -3.14077 D392 -1.04488 0.00004 0.00000 0.00092 0.00083 -1.04404 D393 -1.05786 -0.00003 0.00000 -0.00232 -0.00240 -1.06026 D394 1.03848 -0.00002 0.00000 -0.00133 -0.00140 1.03708 D395 3.13172 -0.00003 0.00000 -0.00127 -0.00135 3.13038 D396 -3.13632 -0.00000 0.00000 -0.00187 -0.00187 -3.13819 D397 -1.03998 0.00001 0.00000 -0.00088 -0.00087 -1.04086 D398 1.05326 0.00000 0.00000 -0.00082 -0.00082 1.05244 D399 1.04164 0.00001 0.00000 -0.00143 -0.00136 1.04028 D400 3.13798 0.00003 0.00000 -0.00044 -0.00036 3.13762 D401 -1.05196 0.00002 0.00000 -0.00038 -0.00031 -1.05227 D402 -1.62728 -0.00001 0.00000 -0.02846 -0.02850 -1.65578 D403 2.57756 0.00000 0.00000 -0.02889 -0.02897 2.54859 D404 0.43557 -0.00001 0.00000 -0.02871 -0.02876 0.40681 D405 1.37741 0.00001 0.00000 0.00160 0.00163 1.37905 D406 -0.70093 0.00002 0.00000 0.00116 0.00117 -0.69977 D407 -2.84291 0.00001 0.00000 0.00135 0.00137 -2.84154 D408 1.65668 -0.00000 0.00000 0.02762 0.02755 1.68423 D409 -0.40043 -0.00001 0.00000 0.02777 0.02771 -0.37272 D410 -2.54212 -0.00000 0.00000 0.02797 0.02788 -2.51423 D411 -1.35917 -0.00002 0.00000 -0.00075 -0.00072 -1.35989 D412 2.86691 -0.00002 0.00000 -0.00060 -0.00056 2.86635 D413 0.72523 -0.00002 0.00000 -0.00041 -0.00039 0.72483 D414 2.50213 -0.00001 0.00000 -0.00165 -0.00164 2.50049 D415 -1.68865 0.00000 0.00000 -0.00165 -0.00164 -1.69029 D416 0.38456 -0.00001 0.00000 -0.00151 -0.00150 0.38306 D417 0.44413 0.00000 0.00000 -0.00203 -0.00204 0.44209 D418 2.53653 0.00001 0.00000 -0.00203 -0.00204 2.53450 D419 -1.67344 0.00000 0.00000 -0.00189 -0.00190 -1.67533 D420 -1.72350 -0.00000 0.00000 -0.00119 -0.00119 -1.72469 D421 0.36891 0.00001 0.00000 -0.00119 -0.00119 0.36772 D422 2.44212 -0.00000 0.00000 -0.00105 -0.00105 2.44107 D423 -0.44785 0.00000 0.00000 -0.00050 -0.00053 -0.44838 D424 -2.57281 0.00002 0.00000 0.00029 0.00029 -2.57252 D425 1.61852 0.00001 0.00000 0.00033 0.00032 1.61884 D426 1.61386 0.00001 0.00000 -0.00017 -0.00018 1.61368 D427 -0.51109 0.00003 0.00000 0.00063 0.00063 -0.51046 D428 -2.60294 0.00002 0.00000 0.00066 0.00066 -2.60228 D429 -2.51136 0.00002 0.00000 0.00011 0.00009 -2.51128 D430 1.64687 0.00004 0.00000 0.00091 0.00090 1.64777 D431 -0.44498 0.00003 0.00000 0.00094 0.00093 -0.44405 D432 0.03774 0.00000 0.00000 0.00122 0.00123 0.03897 D433 2.14875 -0.00000 0.00000 0.00065 0.00064 2.14939 D434 -2.02569 -0.00000 0.00000 0.00051 0.00051 -2.02518 D435 -2.06498 -0.00001 0.00000 0.00113 0.00114 -2.06384 D436 0.04603 -0.00002 0.00000 0.00056 0.00056 0.04658 D437 2.15478 -0.00002 0.00000 0.00042 0.00042 2.15519 D438 2.11027 -0.00001 0.00000 0.00111 0.00112 2.11139 D439 -2.06191 -0.00002 0.00000 0.00054 0.00054 -2.06137 D440 0.04684 -0.00002 0.00000 0.00040 0.00040 0.04724 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.373039 0.001800 NO RMS Displacement 0.050143 0.001200 NO Predicted change in Energy=-4.596376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.464841 1.140544 0.665441 2 1 0 0.883794 0.026840 0.032954 3 8 0 -0.789512 0.982739 0.895028 4 3 0 -2.104759 -0.263882 0.164226 5 8 0 -0.651784 -1.329691 -0.589905 6 6 0 0.534268 -1.329368 -0.141952 7 8 0 -3.515167 -1.530196 -0.821267 8 8 0 -2.696472 -1.035247 1.976378 9 6 0 -4.829842 -1.742430 -0.313743 10 1 0 -5.565166 -1.216114 -0.953401 11 1 0 -4.861070 -1.307132 0.694921 12 6 0 -3.216264 -2.592232 -1.719231 13 1 0 -3.704926 -2.407332 -2.699380 14 1 0 -2.125581 -2.606200 -1.846161 15 6 0 -2.334602 -0.322325 3.164510 16 1 0 -2.069516 0.700164 2.864095 17 1 0 -3.194878 -0.306563 3.864485 18 6 0 -2.309647 -2.417126 2.092104 19 1 0 -1.678633 -2.655108 1.221461 20 1 0 -3.212802 -3.051175 2.057337 21 6 0 1.365238 1.031114 1.833296 22 6 0 2.053867 0.839275 2.816499 23 6 0 0.509722 3.617824 0.287924 24 1 0 1.102300 3.750882 1.211847 25 1 0 -0.554909 3.619073 0.575593 26 6 0 0.850723 2.249606 -0.351724 27 6 0 0.803857 4.761575 -0.697584 28 1 0 0.552286 5.727073 -0.222408 29 6 0 2.296876 4.742283 -1.071087 30 1 0 2.914549 4.895882 -0.166695 31 1 0 2.526272 5.569980 -1.767987 32 6 0 2.342830 2.251927 -0.730417 33 1 0 2.615017 1.285390 -1.186647 34 1 0 2.961161 2.365643 0.177779 35 6 0 2.643989 3.391120 -1.721285 36 1 0 3.716811 3.370737 -1.984521 37 6 0 1.796220 3.200993 -2.992385 38 1 0 2.021473 4.001283 -3.721963 39 1 0 2.050486 2.238630 -3.474918 40 6 0 0.002315 2.088130 -1.629204 41 1 0 -1.062868 2.083816 -1.351879 42 1 0 0.215556 1.109624 -2.091399 43 6 0 -0.044766 4.573277 -1.968067 44 1 0 -1.120328 4.600537 -1.710916 45 1 0 0.143459 5.401368 -2.676896 46 6 0 0.302367 3.223488 -2.621181 47 1 0 -0.308657 3.084779 -3.531540 48 6 0 3.049992 -1.609668 -0.306944 49 1 0 3.211374 -0.520225 -0.246170 50 1 0 3.046304 -1.988548 0.732356 51 6 0 4.188382 -2.268138 -1.104777 52 1 0 5.155235 -2.034688 -0.624230 53 6 0 1.689256 -1.904382 -0.968747 54 6 0 1.697365 -1.387745 -2.418457 55 1 0 1.828278 -0.292455 -2.421262 56 1 0 0.720448 -1.597358 -2.886493 57 6 0 4.182397 -1.723310 -2.545467 58 1 0 5.012564 -2.170297 -3.123418 59 1 0 4.343849 -0.629106 -2.535715 60 6 0 2.834606 -2.048902 -3.215986 61 1 0 2.831300 -1.658647 -4.249498 62 6 0 2.626990 -3.573705 -3.238594 63 1 0 1.667852 -3.816715 -3.732344 64 1 0 3.428928 -4.058822 -3.825594 65 6 0 3.978862 -3.792719 -1.131550 66 1 0 3.998297 -4.194584 -0.101458 67 1 0 4.800724 -4.280608 -1.687871 68 6 0 1.492401 -3.443974 -1.003543 69 1 0 1.467329 -3.836408 0.030634 70 1 0 0.515195 -3.672517 -1.464276 71 6 0 2.628409 -4.113031 -1.796892 72 1 0 2.469357 -5.206338 -1.808388 73 1 0 0.673291 -1.548183 0.951477 74 6 0 -1.157505 -1.100435 3.742002 75 6 0 -1.554721 -2.549708 3.425849 76 6 0 -5.064348 -3.274831 -0.341764 77 6 0 -3.800622 -3.831386 -1.039064 78 1 0 -5.977257 -3.518842 -0.909179 79 1 0 -5.185680 -3.689928 0.671409 80 1 0 -4.023630 -4.642527 -1.750843 81 1 0 -3.083480 -4.216536 -0.295565 82 1 0 -1.006574 -0.916100 4.818504 83 1 0 -0.237374 -0.816765 3.205402 84 1 0 -2.221477 -2.944842 4.211820 85 1 0 -0.688236 -3.226294 3.345916 86 6 0 2.874223 0.559814 4.007028 87 6 0 3.142568 -0.961206 4.071256 88 1 0 3.755160 -1.204000 4.958401 89 1 0 2.193445 -1.521664 4.137426 90 1 0 3.680878 -1.303219 3.170208 91 6 0 4.213324 1.320301 3.901829 92 1 0 4.841076 1.110188 4.786649 93 1 0 4.769271 1.012321 2.999213 94 1 0 4.043124 2.409606 3.846811 95 6 0 2.117958 1.010015 5.275614 96 1 0 1.913361 2.094172 5.247533 97 1 0 1.154374 0.479435 5.366384 98 1 0 2.722246 0.793140 6.174971 99 8 0 -3.336510 1.251461 -0.430258 100 6 0 -4.019852 1.450604 -1.660814 101 1 0 -3.406502 2.100330 -2.317551 102 6 0 -3.552692 2.428866 0.337212 103 1 0 -2.885284 3.234489 -0.027145 104 1 0 -3.291237 2.207001 1.380613 105 6 0 -5.342144 2.144021 -1.279878 106 1 0 -5.636228 2.891756 -2.033574 107 1 0 -6.159269 1.409213 -1.199921 108 6 0 -5.032665 2.778467 0.103861 109 1 0 -5.201709 3.866914 0.122898 110 1 0 -5.662050 2.326991 0.887787 111 1 0 -4.136359 0.467944 -2.136692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0714765 0.0613092 0.0545995 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6633.9318589102 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6633.6698911659 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70985 LenP2D= 175341. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 -0.002713 0.003871 -0.001531 Ang= -0.57 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105637068. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 5931. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3271 1616. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 5931. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3271 1616. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79205926 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70985 LenP2D= 175341. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000094790 0.000066720 0.000034391 2 1 0.000006331 0.000101368 0.000091131 3 8 0.000061104 0.000096196 0.000085066 4 3 0.000048819 -0.000084798 -0.000127458 5 8 -0.000067015 0.000029139 -0.000024906 6 6 0.000027094 -0.000172448 0.000019773 7 8 -0.000108351 -0.000058575 0.000186973 8 8 0.000036015 -0.000018889 -0.000000970 9 6 -0.000053682 0.000186026 -0.000083163 10 1 0.000001984 -0.000017894 -0.000018928 11 1 0.000023571 0.000045917 -0.000036028 12 6 0.000167573 0.000030523 -0.000018079 13 1 0.000012659 -0.000009020 -0.000029086 14 1 0.000028498 -0.000032510 -0.000024736 15 6 -0.000012016 -0.000032077 0.000006685 16 1 -0.000050834 0.000006581 -0.000017884 17 1 0.000011560 -0.000006596 0.000004539 18 6 0.000000343 0.000028416 -0.000014575 19 1 0.000013393 -0.000010535 -0.000025723 20 1 0.000041625 -0.000002798 -0.000011929 21 6 0.000007116 0.000025882 -0.000023386 22 6 -0.000407858 -0.000271167 -0.000430699 23 6 -0.000001336 0.000001224 -0.000000347 24 1 0.000002658 0.000002195 0.000001032 25 1 0.000009634 -0.000018257 0.000003973 26 6 -0.000080563 -0.000060117 -0.000069661 27 6 0.000000189 -0.000002845 0.000003347 28 1 0.000000330 0.000000522 0.000000586 29 6 0.000003094 0.000000939 -0.000002272 30 1 0.000000974 -0.000000396 0.000001663 31 1 -0.000000616 0.000000854 0.000001167 32 6 0.000002318 -0.000006478 0.000003296 33 1 -0.000000660 -0.000020082 -0.000007473 34 1 0.000003452 -0.000001602 0.000009469 35 6 -0.000003081 0.000000952 0.000004439 36 1 0.000000028 0.000002955 -0.000000241 37 6 -0.000000518 -0.000002785 0.000002910 38 1 0.000000682 0.000001719 0.000000936 39 1 0.000000082 -0.000000254 -0.000000180 40 6 -0.000010057 -0.000004350 -0.000012973 41 1 0.000015852 -0.000009425 0.000007674 42 1 -0.000001034 0.000020416 -0.000011371 43 6 -0.000002207 -0.000000327 -0.000006740 44 1 0.000003385 -0.000000121 0.000002363 45 1 0.000001498 0.000000951 -0.000000451 46 6 0.000005848 0.000004924 0.000004480 47 1 -0.000000510 0.000001182 -0.000000847 48 6 -0.000011137 -0.000004213 -0.000019064 49 1 -0.000003317 0.000033284 0.000004662 50 1 -0.000016926 0.000013938 0.000008521 51 6 0.000002055 0.000001874 -0.000008057 52 1 -0.000002488 -0.000000877 -0.000007685 53 6 -0.000000782 0.000033782 -0.000017104 54 6 -0.000006914 0.000008948 -0.000005986 55 1 0.000005340 0.000014094 0.000005702 56 1 0.000012959 -0.000023902 -0.000012364 57 6 -0.000003399 -0.000001957 0.000002849 58 1 -0.000000626 0.000001792 -0.000001365 59 1 0.000000194 0.000001406 0.000001189 60 6 -0.000003805 0.000002778 -0.000000451 61 1 -0.000000853 0.000000817 -0.000000214 62 6 -0.000002156 -0.000000839 0.000002222 63 1 -0.000000447 0.000000384 -0.000000113 64 1 -0.000000530 0.000001150 0.000000214 65 6 -0.000000496 -0.000000089 0.000001755 66 1 0.000000594 0.000001334 -0.000000154 67 1 -0.000000355 0.000000384 -0.000001134 68 6 -0.000003414 -0.000005405 0.000001502 69 1 0.000001086 0.000000372 0.000000905 70 1 -0.000000069 -0.000003705 0.000002563 71 6 0.000002242 -0.000003057 -0.000002451 72 1 -0.000000131 0.000000329 -0.000000283 73 1 0.000019407 0.000024166 0.000002268 74 6 0.000029456 0.000026889 -0.000048640 75 6 -0.000007103 0.000010146 -0.000000426 76 6 0.000039516 -0.000104182 -0.000059332 77 6 -0.000088563 0.000078163 0.000073086 78 1 0.000017444 -0.000022779 0.000083972 79 1 -0.000039951 -0.000057022 -0.000014401 80 1 -0.000015244 -0.000001333 0.000008988 81 1 -0.000007407 -0.000026610 -0.000010445 82 1 0.000007622 0.000024238 -0.000022052 83 1 -0.000128215 -0.000049116 0.000107170 84 1 -0.000002031 -0.000010843 0.000002185 85 1 -0.000013477 -0.000001493 -0.000011524 86 6 0.000592859 0.000060944 0.000442155 87 6 -0.000416469 0.000088348 -0.000315097 88 1 0.000012893 -0.000038998 -0.000001608 89 1 0.000239954 -0.000042101 -0.000020712 90 1 -0.000022664 -0.000064364 -0.000001798 91 6 0.000188208 -0.000008127 0.000056918 92 1 0.000017652 -0.000021576 0.000025488 93 1 0.000034226 -0.000009194 0.000003717 94 1 0.000022615 -0.000018089 0.000000279 95 6 -0.000215399 0.000365783 0.000091590 96 1 -0.000029661 -0.000117993 0.000063927 97 1 0.000014826 -0.000005231 -0.000006317 98 1 -0.000007514 0.000002778 -0.000012010 99 8 -0.000060520 0.000012132 0.000143863 100 6 -0.000014788 0.000062084 0.000057639 101 1 0.000002168 -0.000016102 -0.000033755 102 6 0.000000721 0.000012133 -0.000133628 103 1 0.000004399 0.000010711 -0.000001339 104 1 0.000006425 0.000009360 0.000008176 105 6 -0.000021996 -0.000037190 -0.000014253 106 1 -0.000024344 -0.000001778 0.000001620 107 1 0.000021741 0.000029357 -0.000031591 108 6 0.000027158 -0.000031399 0.000086116 109 1 0.000016465 -0.000017382 0.000036437 110 1 0.000003480 0.000010488 -0.000004596 111 1 -0.000002671 -0.000008696 0.000016486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592859 RMS 0.000077684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697864 RMS 0.000054792 Search for a saddle point. Step number 35 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 25 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02075 0.00006 0.00021 0.00035 0.00050 Eigenvalues --- 0.00072 0.00112 0.00171 0.00241 0.00269 Eigenvalues --- 0.00323 0.00385 0.00390 0.00414 0.00429 Eigenvalues --- 0.00460 0.00500 0.00540 0.00590 0.00629 Eigenvalues --- 0.00651 0.00768 0.00847 0.00882 0.00896 Eigenvalues --- 0.00908 0.00924 0.00941 0.00985 0.01019 Eigenvalues --- 0.01038 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01128 0.01290 0.01418 0.01507 0.01657 Eigenvalues --- 0.01962 0.02034 0.02078 0.02103 0.02129 Eigenvalues --- 0.02157 0.02160 0.02178 0.02284 0.02430 Eigenvalues --- 0.02553 0.02803 0.02906 0.03157 0.03158 Eigenvalues --- 0.03239 0.03314 0.03350 0.03427 0.03439 Eigenvalues --- 0.03608 0.03664 0.03690 0.03815 0.03836 Eigenvalues --- 0.03841 0.03846 0.03862 0.03865 0.03891 Eigenvalues --- 0.03915 0.03926 0.03966 0.03975 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04100 0.04132 0.04135 0.04152 Eigenvalues --- 0.04177 0.04204 0.04221 0.04368 0.04407 Eigenvalues --- 0.04449 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04519 0.04550 0.04610 0.04616 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04723 0.04926 Eigenvalues --- 0.05054 0.05079 0.05114 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05278 0.05330 0.05409 Eigenvalues --- 0.05446 0.05630 0.05636 0.05808 0.05842 Eigenvalues --- 0.05897 0.05986 0.05997 0.06009 0.06018 Eigenvalues --- 0.06062 0.06067 0.06094 0.06139 0.06209 Eigenvalues --- 0.06257 0.06269 0.06296 0.06396 0.06681 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07085 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07718 0.07724 0.07741 0.07753 Eigenvalues --- 0.07793 0.07877 0.07909 0.07971 0.07976 Eigenvalues --- 0.08009 0.08073 0.08097 0.08138 0.08148 Eigenvalues --- 0.08163 0.08234 0.08256 0.08290 0.08322 Eigenvalues --- 0.08401 0.08497 0.08678 0.08822 0.08930 Eigenvalues --- 0.09020 0.09025 0.09216 0.09303 0.09383 Eigenvalues --- 0.09398 0.09860 0.09897 0.10038 0.10090 Eigenvalues --- 0.10190 0.10290 0.10487 0.11235 0.11578 Eigenvalues --- 0.12125 0.12128 0.12311 0.12685 0.14088 Eigenvalues --- 0.14296 0.14864 0.14876 0.15503 0.16066 Eigenvalues --- 0.17057 0.17268 0.17367 0.17455 0.17595 Eigenvalues --- 0.17779 0.18291 0.18942 0.19601 0.20673 Eigenvalues --- 0.20796 0.20936 0.21005 0.21149 0.21153 Eigenvalues --- 0.22092 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22762 0.22932 0.23218 0.23298 Eigenvalues --- 0.24207 0.24363 0.24461 0.24478 0.24528 Eigenvalues --- 0.24572 0.24590 0.24651 0.24873 0.24945 Eigenvalues --- 0.26081 0.26801 0.26847 0.26903 0.26962 Eigenvalues --- 0.27123 0.27156 0.27608 0.27629 0.27786 Eigenvalues --- 0.27915 0.27999 0.28173 0.28230 0.28860 Eigenvalues --- 0.29249 0.29393 0.29833 0.30084 0.30302 Eigenvalues --- 0.30491 0.30744 0.30842 0.31210 0.31339 Eigenvalues --- 0.32023 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33056 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33488 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33869 Eigenvalues --- 0.33878 0.33915 0.33936 0.34011 0.34096 Eigenvalues --- 0.34312 0.34497 0.34723 0.34836 0.35109 Eigenvalues --- 0.35196 0.35341 0.35412 0.35678 0.51581 Eigenvalues --- 0.62416 1.06220 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56327 0.55425 -0.12286 -0.12212 -0.11877 D66 D75 D73 D63 R6 1 0.11668 -0.11655 0.11639 0.11332 0.11275 RFO step: Lambda0=3.781296482D-07 Lambda=-7.10048526D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02851099 RMS(Int)= 0.00040311 Iteration 2 RMS(Cart)= 0.00064526 RMS(Int)= 0.00003944 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00003944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54651 0.00007 0.00000 0.00065 0.00065 2.54716 R2 2.42814 0.00007 0.00000 0.00001 0.00002 2.42816 R3 2.79435 0.00012 0.00000 -0.00016 -0.00016 2.79419 R4 2.93580 0.00001 0.00000 0.00029 0.00029 2.93609 R5 2.66717 -0.00006 0.00000 0.00000 -0.00000 2.66716 R6 3.69247 0.00008 0.00000 -0.00192 -0.00192 3.69056 R7 3.69140 -0.00002 0.00000 0.00056 0.00055 3.69195 R8 4.03712 0.00008 0.00000 0.01250 0.01249 4.04961 R9 3.88614 0.00003 0.00000 -0.00261 -0.00261 3.88354 R10 3.85749 0.00003 0.00000 0.00093 0.00093 3.85842 R11 2.39584 -0.00003 0.00000 -0.00006 -0.00006 2.39578 R12 4.38308 -0.00004 0.00000 -0.01333 -0.01332 4.36976 R13 2.89580 -0.00002 0.00000 0.00003 0.00003 2.89584 R14 2.12356 0.00001 0.00000 0.00000 0.00000 2.12357 R15 2.69310 0.00007 0.00000 0.00164 0.00164 2.69474 R16 2.68820 0.00001 0.00000 0.00052 0.00054 2.68874 R17 2.70625 -0.00003 0.00000 -0.00056 -0.00056 2.70568 R18 2.72056 0.00003 0.00000 -0.00015 -0.00015 2.72040 R19 2.09314 -0.00000 0.00000 -0.00032 -0.00032 2.09282 R20 2.07686 0.00002 0.00000 0.00014 0.00014 2.07700 R21 2.93001 -0.00016 0.00000 -0.00045 -0.00048 2.92953 R22 2.09893 -0.00003 0.00000 0.00003 0.00003 2.09896 R23 2.07517 -0.00002 0.00000 0.00003 0.00004 2.07521 R24 2.89048 0.00004 0.00000 -0.00100 -0.00098 2.88950 R25 2.07526 -0.00002 0.00000 -0.00004 -0.00004 2.07523 R26 2.09605 -0.00001 0.00000 0.00006 0.00006 2.09611 R27 2.88114 -0.00006 0.00000 -0.00034 -0.00034 2.88080 R28 2.08113 -0.00001 0.00000 -0.00015 -0.00015 2.08098 R29 2.08634 -0.00003 0.00000 0.00038 0.00038 2.08672 R30 2.90697 -0.00003 0.00000 0.00094 0.00094 2.90791 R31 2.29716 0.00009 0.00000 -0.00001 -0.00001 2.29715 R32 2.78274 0.00004 0.00000 0.00004 0.00004 2.78278 R33 2.08940 0.00000 0.00000 -0.00002 -0.00002 2.08938 R34 2.08401 -0.00001 0.00000 -0.00007 -0.00007 2.08395 R35 2.92600 0.00001 0.00000 -0.00014 -0.00014 2.92586 R36 2.90668 -0.00000 0.00000 0.00002 0.00002 2.90670 R37 2.90907 0.00001 0.00000 0.00015 0.00015 2.90922 R38 2.91399 -0.00002 0.00000 -0.00014 -0.00014 2.91385 R39 2.08835 -0.00000 0.00000 -0.00001 -0.00001 2.08834 R40 2.90857 -0.00001 0.00000 -0.00000 -0.00000 2.90857 R41 2.90904 -0.00000 0.00000 0.00003 0.00003 2.90907 R42 2.08987 -0.00000 0.00000 -0.00001 -0.00001 2.08986 R43 2.09016 -0.00000 0.00000 -0.00001 -0.00001 2.09015 R44 2.90851 -0.00001 0.00000 0.00001 0.00001 2.90852 R45 2.08421 -0.00002 0.00000 0.00003 0.00003 2.08424 R46 2.08734 -0.00001 0.00000 -0.00005 -0.00005 2.08729 R47 2.90937 0.00000 0.00000 0.00004 0.00004 2.90941 R48 2.08783 -0.00000 0.00000 -0.00001 -0.00001 2.08783 R49 2.90954 0.00000 0.00000 0.00001 0.00001 2.90955 R50 2.09025 -0.00000 0.00000 -0.00001 -0.00001 2.09024 R51 2.09038 -0.00000 0.00000 -0.00001 -0.00001 2.09037 R52 2.90913 -0.00000 0.00000 -0.00003 -0.00003 2.90910 R53 2.08002 -0.00002 0.00000 -0.00021 -0.00021 2.07982 R54 2.08434 0.00001 0.00000 0.00001 0.00001 2.08435 R55 2.90495 0.00000 0.00000 -0.00012 -0.00012 2.90483 R56 2.09044 -0.00000 0.00000 -0.00001 -0.00001 2.09043 R57 2.09035 -0.00000 0.00000 -0.00001 -0.00001 2.09034 R58 2.90858 0.00001 0.00000 0.00000 0.00000 2.90858 R59 2.08842 -0.00000 0.00000 0.00000 0.00000 2.08842 R60 2.08438 -0.00003 0.00000 0.00004 0.00004 2.08442 R61 2.09044 -0.00000 0.00000 0.00004 0.00004 2.09048 R62 2.90677 -0.00000 0.00000 -0.00002 -0.00002 2.90675 R63 2.91315 -0.00003 0.00000 -0.00003 -0.00003 2.91312 R64 2.08747 0.00000 0.00000 0.00001 0.00001 2.08747 R65 2.91071 0.00001 0.00000 0.00002 0.00002 2.91072 R66 2.90856 -0.00000 0.00000 0.00000 0.00000 2.90856 R67 2.90836 -0.00001 0.00000 0.00001 0.00001 2.90837 R68 2.93383 -0.00001 0.00000 -0.00007 -0.00007 2.93376 R69 2.08454 -0.00001 0.00000 -0.00002 -0.00002 2.08452 R70 2.08501 -0.00002 0.00000 0.00001 0.00001 2.08502 R71 2.90705 -0.00001 0.00000 -0.00002 -0.00002 2.90702 R72 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08983 R73 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09021 R74 2.91051 0.00000 0.00000 0.00003 0.00003 2.91054 R75 2.08766 0.00000 0.00000 0.00000 0.00000 2.08766 R76 2.90836 -0.00001 0.00000 -0.00001 -0.00001 2.90835 R77 2.08965 0.00000 0.00000 0.00000 0.00000 2.08966 R78 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 R79 2.90881 0.00000 0.00000 -0.00001 -0.00001 2.90881 R80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 R81 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 R82 2.90859 -0.00001 0.00000 0.00002 0.00002 2.90860 R83 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 R84 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 R85 2.90769 0.00000 0.00000 0.00002 0.00002 2.90772 R86 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 R87 2.90190 -0.00001 0.00000 0.00030 0.00031 2.90221 R88 2.08352 0.00002 0.00000 0.00012 0.00012 2.08364 R89 2.08303 -0.00003 0.00000 -0.00042 -0.00042 2.08261 R90 2.08594 -0.00001 0.00000 -0.00007 -0.00007 2.08587 R91 2.08295 -0.00001 0.00000 -0.00003 -0.00003 2.08292 R92 2.92327 0.00001 0.00000 -0.00171 -0.00173 2.92154 R93 2.08291 0.00002 0.00000 0.00024 0.00024 2.08314 R94 2.08174 -0.00001 0.00000 0.00011 0.00011 2.08185 R95 2.08240 0.00001 0.00000 0.00008 0.00008 2.08248 R96 2.08335 -0.00001 0.00000 0.00009 0.00009 2.08344 R97 2.92122 -0.00009 0.00000 -0.00030 -0.00030 2.92092 R98 2.91692 0.00026 0.00000 0.00035 0.00035 2.91727 R99 2.91773 -0.00007 0.00000 0.00010 0.00010 2.91783 R100 2.08833 0.00000 0.00000 -0.00003 -0.00003 2.08830 R101 2.08669 -0.00022 0.00000 -0.00059 -0.00059 2.08610 R102 2.08611 -0.00003 0.00000 0.00007 0.00007 2.08618 R103 2.08824 -0.00001 0.00000 -0.00002 -0.00002 2.08822 R104 2.08611 0.00002 0.00000 0.00001 0.00001 2.08612 R105 2.08605 0.00001 0.00000 0.00004 0.00004 2.08610 R106 2.08560 0.00012 0.00000 0.00020 0.00020 2.08580 R107 2.08577 -0.00001 0.00000 0.00019 0.00019 2.08597 R108 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-2.42867 -0.00000 0.00000 -0.02548 -0.02547 -2.45414 D368 1.73661 -0.00001 0.00000 -0.02648 -0.02649 1.71012 D369 1.77730 -0.00001 0.00000 -0.02780 -0.02781 1.74949 D370 -0.34812 -0.00001 0.00000 -0.02787 -0.02788 -0.37600 D371 -2.46603 -0.00002 0.00000 -0.02887 -0.02890 -2.49493 D372 -2.41042 0.00002 0.00000 -0.02765 -0.02763 -2.43805 D373 1.74734 0.00002 0.00000 -0.02772 -0.02770 1.71964 D374 -0.37057 0.00001 0.00000 -0.02872 -0.02872 -0.39929 D375 -3.13851 0.00010 0.00000 -0.00342 -0.00342 3.14126 D376 -1.04440 0.00012 0.00000 -0.00317 -0.00317 -1.04757 D377 1.04856 0.00015 0.00000 -0.00239 -0.00239 1.04617 D378 1.05665 -0.00002 0.00000 -0.00417 -0.00416 1.05249 D379 -3.13243 -0.00000 0.00000 -0.00392 -0.00391 -3.13634 D380 -1.03947 0.00003 0.00000 -0.00314 -0.00312 -1.04260 D381 -1.04823 -0.00018 0.00000 -0.00483 -0.00485 -1.05308 D382 1.04587 -0.00017 0.00000 -0.00458 -0.00460 1.04127 D383 3.13883 -0.00013 0.00000 -0.00380 -0.00382 3.13502 D384 -3.13265 -0.00015 0.00000 -0.00196 -0.00194 -3.13459 D385 -1.03935 -0.00015 0.00000 -0.00199 -0.00197 -1.04132 D386 1.05737 -0.00015 0.00000 -0.00215 -0.00213 1.05524 D387 -1.05610 0.00016 0.00000 0.00047 0.00047 -1.05563 D388 1.03720 0.00016 0.00000 0.00043 0.00044 1.03764 D389 3.13393 0.00016 0.00000 0.00028 0.00028 3.13420 D390 1.04912 -0.00001 0.00000 -0.00002 -0.00004 1.04908 D391 -3.14077 -0.00001 0.00000 -0.00005 -0.00007 -3.14084 D392 -1.04404 -0.00001 0.00000 -0.00021 -0.00023 -1.04427 D393 -1.06026 0.00003 0.00000 0.00135 0.00134 -1.05892 D394 1.03708 0.00001 0.00000 0.00090 0.00088 1.03796 D395 3.13038 0.00002 0.00000 0.00088 0.00086 3.13124 D396 -3.13819 0.00002 0.00000 0.00031 0.00031 -3.13788 D397 -1.04086 -0.00000 0.00000 -0.00014 -0.00014 -1.04100 D398 1.05244 0.00001 0.00000 -0.00016 -0.00016 1.05228 D399 1.04028 0.00000 0.00000 0.00021 0.00023 1.04051 D400 3.13762 -0.00002 0.00000 -0.00024 -0.00022 3.13739 D401 -1.05227 -0.00001 0.00000 -0.00027 -0.00025 -1.05252 D402 -1.65578 -0.00000 0.00000 0.01849 0.01839 -1.63740 D403 2.54859 0.00002 0.00000 0.01928 0.01921 2.56780 D404 0.40681 0.00001 0.00000 0.02026 0.02021 0.42703 D405 1.37905 -0.00001 0.00000 -0.01686 -0.01681 1.36224 D406 -0.69977 0.00001 0.00000 -0.01607 -0.01599 -0.71575 D407 -2.84154 0.00000 0.00000 -0.01509 -0.01499 -2.85653 D408 1.68423 -0.00001 0.00000 -0.05334 -0.05342 1.63081 D409 -0.37272 -0.00001 0.00000 -0.05188 -0.05201 -0.42473 D410 -2.51423 -0.00003 0.00000 -0.05192 -0.05210 -2.56633 D411 -1.35989 -0.00001 0.00000 -0.02024 -0.02019 -1.38008 D412 2.86635 -0.00000 0.00000 -0.01878 -0.01879 2.84756 D413 0.72483 -0.00003 0.00000 -0.01882 -0.01887 0.70596 D414 2.50049 -0.00000 0.00000 0.04692 0.04689 2.54738 D415 -1.69029 0.00001 0.00000 0.04737 0.04741 -1.64289 D416 0.38306 0.00000 0.00000 0.04282 0.04283 0.42589 D417 0.44209 0.00001 0.00000 0.04743 0.04741 0.48950 D418 2.53450 0.00003 0.00000 0.04787 0.04793 2.58243 D419 -1.67533 0.00002 0.00000 0.04333 0.04336 -1.63198 D420 -1.72469 0.00000 0.00000 0.04529 0.04522 -1.67946 D421 0.36772 0.00002 0.00000 0.04573 0.04574 0.41346 D422 2.44107 0.00001 0.00000 0.04119 0.04117 2.48224 D423 -0.44838 0.00003 0.00000 0.04463 0.04458 -0.40380 D424 -2.57252 0.00003 0.00000 0.04867 0.04871 -2.52382 D425 1.61884 0.00002 0.00000 0.04960 0.04955 1.66839 D426 1.61368 0.00000 0.00000 0.04593 0.04586 1.65954 D427 -0.51046 -0.00000 0.00000 0.04998 0.04999 -0.46048 D428 -2.60228 -0.00001 0.00000 0.05090 0.05083 -2.55145 D429 -2.51128 0.00002 0.00000 0.04342 0.04340 -2.46788 D430 1.64777 0.00001 0.00000 0.04747 0.04752 1.69529 D431 -0.44405 0.00001 0.00000 0.04839 0.04837 -0.39568 D432 0.03897 -0.00002 0.00000 -0.05170 -0.05169 -0.01272 D433 2.14939 -0.00000 0.00000 -0.05676 -0.05681 2.09258 D434 -2.02518 -0.00000 0.00000 -0.05889 -0.05885 -2.08403 D435 -2.06384 -0.00002 0.00000 -0.05657 -0.05652 -2.12036 D436 0.04658 -0.00001 0.00000 -0.06164 -0.06165 -0.01507 D437 2.15519 -0.00000 0.00000 -0.06377 -0.06369 2.09151 D438 2.11139 -0.00003 0.00000 -0.05818 -0.05820 2.05319 D439 -2.06137 -0.00001 0.00000 -0.06324 -0.06333 -2.12470 D440 0.04724 -0.00001 0.00000 -0.06537 -0.06537 -0.01813 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000055 0.000300 YES Maximum Displacement 0.196705 0.001800 NO RMS Displacement 0.028509 0.001200 NO Predicted change in Energy=-4.012895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.464031 1.139210 0.665259 2 1 0 0.882728 0.025371 0.032103 3 8 0 -0.788429 0.977701 0.902524 4 3 0 -2.105990 -0.270004 0.180507 5 8 0 -0.653656 -1.338595 -0.571667 6 6 0 0.535866 -1.332728 -0.133152 7 8 0 -3.516554 -1.547135 -0.805156 8 8 0 -2.696767 -1.031816 1.995439 9 6 0 -4.827063 -1.759705 -0.284732 10 1 0 -5.567686 -1.225280 -0.911120 11 1 0 -4.845005 -1.332343 0.727722 12 6 0 -3.209568 -2.622031 -1.685369 13 1 0 -3.693825 -2.454514 -2.670833 14 1 0 -2.118180 -2.633723 -1.806535 15 6 0 -2.346720 -0.303580 3.177450 16 1 0 -2.101566 0.721600 2.869449 17 1 0 -3.205864 -0.298597 3.879022 18 6 0 -2.294840 -2.407872 2.126975 19 1 0 -1.669859 -2.651100 1.253534 20 1 0 -3.191866 -3.051615 2.109795 21 6 0 1.373651 1.035492 1.826362 22 6 0 2.076294 0.849761 2.800775 23 6 0 0.499912 3.616246 0.282092 24 1 0 1.098659 3.753198 1.201445 25 1 0 -0.562569 3.615415 0.577474 26 6 0 0.840286 2.247498 -0.356578 27 6 0 0.783907 4.758371 -0.708281 28 1 0 0.532663 5.724305 -0.233829 29 6 0 2.274419 4.742538 -1.091815 30 1 0 2.897719 4.900270 -0.192014 31 1 0 2.496626 5.569129 -1.792344 32 6 0 2.329929 2.253228 -0.745136 33 1 0 2.602040 1.286250 -1.200514 34 1 0 2.953889 2.371235 0.158617 35 6 0 2.621124 3.390744 -1.740932 36 1 0 3.692231 3.372794 -2.011221 37 6 0 1.765535 3.195080 -3.005943 38 1 0 1.983601 3.994263 -3.738902 39 1 0 2.019380 2.232295 -3.487845 40 6 0 -0.015691 2.080305 -1.628169 41 1 0 -1.078911 2.073279 -1.343890 42 1 0 0.197619 1.101278 -2.089246 43 6 0 -0.072673 4.564402 -1.972573 44 1 0 -1.146570 4.589062 -1.708324 45 1 0 0.108273 5.391345 -2.684619 46 6 0 0.274146 3.214121 -2.624840 47 1 0 -0.342629 3.071366 -3.530685 48 6 0 3.050642 -1.609057 -0.314654 49 1 0 3.210289 -0.519180 -0.256773 50 1 0 3.054581 -1.986257 0.725280 51 6 0 4.184913 -2.266764 -1.118930 52 1 0 5.154517 -2.030480 -0.645352 53 6 0 1.686063 -1.907640 -0.966703 54 6 0 1.683430 -1.393755 -2.417417 55 1 0 1.812509 -0.298268 -2.423099 56 1 0 0.703700 -1.605825 -2.878424 57 6 0 4.168109 -1.724769 -2.560613 58 1 0 4.995235 -2.171268 -3.143279 59 1 0 4.327457 -0.630233 -2.554101 60 6 0 2.816455 -2.054328 -3.221380 61 1 0 2.805391 -1.666098 -4.255602 62 6 0 2.611641 -3.579562 -3.239606 63 1 0 1.649641 -3.825371 -3.726354 64 1 0 3.410508 -4.064291 -3.831097 65 6 0 3.978206 -3.791801 -1.141373 66 1 0 4.005446 -4.191649 -0.110674 67 1 0 4.797216 -4.279155 -1.702349 68 6 0 1.491927 -3.447629 -0.997209 69 1 0 1.474566 -3.838111 0.037864 70 1 0 0.512111 -3.678987 -1.450937 71 6 0 2.623882 -4.116034 -1.796896 72 1 0 2.466911 -5.209670 -1.805181 73 1 0 0.684111 -1.546366 0.960092 74 6 0 -1.153895 -1.055294 3.757158 75 6 0 -1.526143 -2.514474 3.455750 76 6 0 -5.067761 -3.290747 -0.319684 77 6 0 -3.792478 -3.852369 -0.989302 78 1 0 -5.966963 -3.529468 -0.910977 79 1 0 -5.216607 -3.706566 0.689579 80 1 0 -4.001298 -4.678979 -1.687526 81 1 0 -3.081744 -4.217089 -0.229459 82 1 0 -1.000928 -0.858592 4.831246 83 1 0 -0.242387 -0.759829 3.212721 84 1 0 -2.178118 -2.916636 4.250455 85 1 0 -0.647047 -3.174311 3.373750 86 6 0 2.918367 0.578544 3.978002 87 6 0 3.138189 -0.947602 4.086178 88 1 0 3.768867 -1.180815 4.963140 89 1 0 2.174441 -1.474083 4.198587 90 1 0 3.638579 -1.336662 3.182318 91 6 0 4.278676 1.289823 3.814250 92 1 0 4.922273 1.087286 4.689388 93 1 0 4.800280 0.934376 2.908578 94 1 0 4.143098 2.381940 3.727484 95 6 0 2.209523 1.093410 5.249434 96 1 0 2.039270 2.182388 5.190974 97 1 0 1.231803 0.598006 5.380256 98 1 0 2.828667 0.885164 6.140718 99 8 0 -3.352410 1.234476 -0.412692 100 6 0 -4.017407 1.429344 -1.653791 101 1 0 -3.396064 2.078415 -2.303995 102 6 0 -3.562531 2.422748 0.340340 103 1 0 -2.865413 3.208476 -0.010233 104 1 0 -3.335486 2.202050 1.392168 105 6 0 -5.342488 2.121634 -1.289342 106 1 0 -5.655764 2.834768 -2.068382 107 1 0 -6.146763 1.377613 -1.171379 108 6 0 -5.028018 2.811060 0.066692 109 1 0 -5.154333 3.904749 0.027006 110 1 0 -5.686935 2.426525 0.861733 111 1 0 -4.127092 0.445248 -2.128304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0715174 0.0613162 0.0545529 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6633.5444463361 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6633.2825377838 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70975 LenP2D= 175306. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 0.002535 -0.002809 -0.000665 Ang= 0.44 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105459123. Iteration 1 A*A^-1 deviation from unit magnitude is 1.99D-14 for 5911. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 5911 883. Iteration 1 A^-1*A deviation from unit magnitude is 1.99D-14 for 5911. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 4060 3247. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79209195 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70975 LenP2D= 175306. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000020083 -0.000002347 0.000030687 2 1 -0.000011796 0.000127859 -0.000002798 3 8 0.000052924 -0.000040024 0.000062298 4 3 -0.000011889 -0.000004713 -0.000062732 5 8 -0.000063553 0.000020508 -0.000025409 6 6 0.000031525 -0.000140604 0.000007917 7 8 0.000013079 0.000022670 0.000025046 8 8 0.000036546 -0.000006811 -0.000026980 9 6 -0.000013373 0.000016399 -0.000002570 10 1 -0.000002184 -0.000004942 -0.000008606 11 1 0.000000574 0.000003831 -0.000010682 12 6 0.000023931 -0.000006691 -0.000001462 13 1 0.000000231 -0.000004371 -0.000005723 14 1 0.000009525 -0.000038745 0.000010500 15 6 0.000015593 -0.000021541 0.000005737 16 1 -0.000016524 0.000015518 -0.000006822 17 1 0.000003340 -0.000014147 0.000002822 18 6 -0.000022865 0.000017720 0.000006250 19 1 0.000010559 -0.000020918 -0.000021404 20 1 0.000014176 0.000007281 0.000019349 21 6 0.000009815 0.000023247 -0.000034080 22 6 -0.000179476 -0.000059645 -0.000168654 23 6 0.000004828 -0.000000620 -0.000003380 24 1 0.000001644 0.000000864 0.000000533 25 1 -0.000003845 -0.000011083 0.000006630 26 6 -0.000018631 0.000003131 0.000000993 27 6 0.000000439 -0.000001076 0.000003072 28 1 0.000001310 0.000000499 0.000000484 29 6 0.000002335 0.000000462 -0.000001422 30 1 0.000000964 0.000000459 0.000001005 31 1 0.000000901 0.000000577 0.000000785 32 6 0.000001985 -0.000001091 0.000001993 33 1 -0.000000701 -0.000010661 -0.000003317 34 1 0.000002566 -0.000001306 0.000008134 35 6 -0.000000156 0.000002124 0.000002869 36 1 0.000000212 0.000002021 0.000000124 37 6 0.000001736 -0.000000383 -0.000001571 38 1 0.000000849 0.000001894 0.000000451 39 1 0.000001011 -0.000000238 0.000000185 40 6 -0.000008866 -0.000009006 -0.000011790 41 1 0.000007278 -0.000004331 0.000006145 42 1 0.000001053 0.000006664 -0.000000604 43 6 0.000000511 -0.000002428 -0.000006114 44 1 0.000002431 -0.000000963 -0.000000020 45 1 0.000000965 0.000000766 -0.000000039 46 6 0.000000735 0.000002548 0.000006379 47 1 0.000001320 0.000000877 0.000000391 48 6 0.000000170 -0.000014842 0.000008157 49 1 -0.000005467 0.000016473 0.000006058 50 1 -0.000001101 0.000009145 -0.000002021 51 6 0.000000836 0.000003271 -0.000004441 52 1 -0.000001245 0.000000807 -0.000001183 53 6 -0.000002719 0.000020700 -0.000013934 54 6 -0.000004168 0.000001010 0.000000828 55 1 0.000001560 0.000007526 0.000004016 56 1 0.000010838 -0.000003567 -0.000006018 57 6 -0.000002655 0.000000598 0.000000240 58 1 -0.000000292 0.000001840 -0.000001548 59 1 -0.000000528 0.000001279 0.000000254 60 6 -0.000002028 0.000000798 0.000000540 61 1 0.000000079 0.000000443 -0.000000807 62 6 -0.000000776 -0.000002023 0.000001164 63 1 -0.000000252 0.000000971 -0.000000339 64 1 -0.000000516 0.000001088 -0.000000212 65 6 -0.000000219 0.000002304 -0.000000238 66 1 -0.000000545 0.000001120 -0.000000445 67 1 -0.000000322 0.000000653 -0.000001525 68 6 -0.000003373 -0.000001765 -0.000003076 69 1 -0.000000068 0.000000194 0.000000289 70 1 -0.000000163 -0.000000909 0.000003411 71 6 0.000001800 -0.000001367 -0.000002615 72 1 -0.000000765 0.000000441 -0.000000648 73 1 0.000005421 0.000022276 -0.000001437 74 6 0.000039853 0.000010930 -0.000049323 75 6 -0.000000031 0.000012968 0.000002307 76 6 0.000003053 -0.000006202 -0.000010022 77 6 -0.000014964 0.000004665 0.000012751 78 1 0.000003488 -0.000006089 0.000012742 79 1 -0.000013516 -0.000002611 0.000001322 80 1 0.000001775 0.000003236 -0.000003260 81 1 0.000001257 -0.000008735 -0.000005515 82 1 0.000012967 0.000003490 -0.000020228 83 1 0.000001651 -0.000021521 0.000046763 84 1 -0.000008676 -0.000017371 0.000000705 85 1 -0.000011168 0.000008637 -0.000009263 86 6 0.000253032 -0.000068360 0.000179204 87 6 -0.000149367 -0.000021792 -0.000096932 88 1 -0.000003456 -0.000013140 -0.000003042 89 1 0.000021630 -0.000005556 0.000001072 90 1 -0.000008204 -0.000021908 0.000000460 91 6 0.000088285 0.000009904 0.000033932 92 1 0.000007210 -0.000006772 0.000010247 93 1 0.000024855 -0.000002876 0.000000608 94 1 0.000006074 0.000003064 -0.000002957 95 6 -0.000143927 0.000226981 0.000014672 96 1 -0.000011209 -0.000061099 0.000030579 97 1 -0.000010553 0.000014408 -0.000011670 98 1 -0.000010256 -0.000002335 -0.000007805 99 8 -0.000013516 0.000044269 0.000062415 100 6 -0.000007918 0.000032958 0.000026836 101 1 0.000003376 -0.000014513 -0.000020384 102 6 -0.000004367 -0.000009206 -0.000037901 103 1 0.000001186 0.000006138 0.000012708 104 1 0.000012859 -0.000000364 0.000002531 105 6 -0.000003048 -0.000045544 0.000004058 106 1 -0.000011674 -0.000000215 0.000004039 107 1 0.000012151 0.000011863 -0.000020497 108 6 0.000010043 0.000005340 0.000031995 109 1 0.000006617 -0.000007257 0.000009858 110 1 -0.000000128 0.000010192 -0.000000792 111 1 -0.000001999 -0.000003272 0.000008719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253032 RMS 0.000033898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296296 RMS 0.000025617 Search for a saddle point. Step number 36 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 22 25 26 29 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02076 0.00008 0.00015 0.00043 0.00050 Eigenvalues --- 0.00074 0.00099 0.00173 0.00240 0.00269 Eigenvalues --- 0.00322 0.00385 0.00390 0.00414 0.00430 Eigenvalues --- 0.00459 0.00499 0.00539 0.00588 0.00635 Eigenvalues --- 0.00651 0.00768 0.00846 0.00882 0.00896 Eigenvalues --- 0.00908 0.00924 0.00941 0.00986 0.01019 Eigenvalues --- 0.01038 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01129 0.01291 0.01417 0.01507 0.01659 Eigenvalues --- 0.01962 0.02034 0.02078 0.02103 0.02129 Eigenvalues --- 0.02158 0.02161 0.02178 0.02284 0.02430 Eigenvalues --- 0.02553 0.02803 0.02906 0.03157 0.03158 Eigenvalues --- 0.03239 0.03314 0.03350 0.03427 0.03439 Eigenvalues --- 0.03605 0.03662 0.03689 0.03815 0.03836 Eigenvalues --- 0.03842 0.03846 0.03862 0.03866 0.03892 Eigenvalues --- 0.03920 0.03927 0.03966 0.03975 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04177 0.04204 0.04221 0.04369 0.04407 Eigenvalues --- 0.04449 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04520 0.04550 0.04610 0.04616 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04723 0.04926 Eigenvalues --- 0.05054 0.05080 0.05111 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05277 0.05329 0.05409 Eigenvalues --- 0.05445 0.05628 0.05635 0.05807 0.05840 Eigenvalues --- 0.05897 0.05986 0.05997 0.06009 0.06017 Eigenvalues --- 0.06062 0.06067 0.06094 0.06138 0.06210 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06681 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07084 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07717 0.07723 0.07741 0.07753 Eigenvalues --- 0.07792 0.07877 0.07908 0.07966 0.07974 Eigenvalues --- 0.07997 0.08071 0.08096 0.08137 0.08147 Eigenvalues --- 0.08163 0.08233 0.08255 0.08290 0.08321 Eigenvalues --- 0.08401 0.08496 0.08677 0.08816 0.08930 Eigenvalues --- 0.09019 0.09025 0.09201 0.09302 0.09382 Eigenvalues --- 0.09398 0.09860 0.09898 0.10040 0.10090 Eigenvalues --- 0.10189 0.10290 0.10485 0.11235 0.11581 Eigenvalues --- 0.12125 0.12128 0.12280 0.12685 0.14069 Eigenvalues --- 0.14296 0.14864 0.14877 0.15503 0.16055 Eigenvalues --- 0.17056 0.17272 0.17367 0.17455 0.17595 Eigenvalues --- 0.17759 0.18291 0.18943 0.19598 0.20674 Eigenvalues --- 0.20796 0.20935 0.20999 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22762 0.22941 0.23215 0.23300 Eigenvalues --- 0.24207 0.24361 0.24464 0.24478 0.24528 Eigenvalues --- 0.24573 0.24590 0.24651 0.24873 0.24942 Eigenvalues --- 0.26085 0.26801 0.26847 0.26903 0.26961 Eigenvalues --- 0.27123 0.27156 0.27609 0.27628 0.27784 Eigenvalues --- 0.27914 0.27996 0.28173 0.28230 0.28857 Eigenvalues --- 0.29251 0.29407 0.29830 0.30087 0.30302 Eigenvalues --- 0.30494 0.30744 0.30843 0.31212 0.31342 Eigenvalues --- 0.32023 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33037 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33488 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33869 Eigenvalues --- 0.33880 0.33916 0.33936 0.34011 0.34096 Eigenvalues --- 0.34311 0.34496 0.34721 0.34836 0.35108 Eigenvalues --- 0.35196 0.35341 0.35410 0.35681 0.51583 Eigenvalues --- 0.62416 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56331 0.55416 -0.12298 -0.12187 -0.11945 D75 D73 D66 D63 R6 1 -0.11654 0.11646 0.11605 0.11364 0.11261 RFO step: Lambda0=2.008731575D-07 Lambda=-2.24048983D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02203745 RMS(Int)= 0.00034540 Iteration 2 RMS(Cart)= 0.00050566 RMS(Int)= 0.00003632 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54716 0.00005 0.00000 -0.00311 -0.00313 2.54403 R2 2.42816 -0.00010 0.00000 0.00038 0.00036 2.42852 R3 2.79419 -0.00003 0.00000 0.00068 0.00068 2.79487 R4 2.93609 0.00002 0.00000 -0.00002 -0.00002 2.93607 R5 2.66716 -0.00007 0.00000 0.00355 0.00354 2.67071 R6 3.69056 -0.00005 0.00000 -0.00140 -0.00141 3.68915 R7 3.69195 -0.00004 0.00000 0.00085 0.00090 3.69285 R8 4.04961 0.00001 0.00000 0.00369 0.00369 4.05330 R9 3.88354 0.00002 0.00000 -0.00121 -0.00121 3.88233 R10 3.85842 -0.00001 0.00000 0.00048 0.00048 3.85890 R11 2.39578 0.00001 0.00000 -0.00073 -0.00071 2.39507 R12 4.36976 -0.00003 0.00000 -0.02577 -0.02576 4.34400 R13 2.89584 0.00001 0.00000 -0.00020 -0.00020 2.89564 R14 2.12357 0.00001 0.00000 -0.00001 -0.00001 2.12355 R15 2.69474 0.00002 0.00000 0.00088 0.00089 2.69563 R16 2.68874 -0.00001 0.00000 0.00070 0.00067 2.68941 R17 2.70568 0.00003 0.00000 0.00039 0.00039 2.70607 R18 2.72040 0.00000 0.00000 0.00018 0.00018 2.72059 R19 2.09282 -0.00000 0.00000 -0.00018 -0.00018 2.09264 R20 2.07700 0.00001 0.00000 0.00024 0.00024 2.07724 R21 2.92953 -0.00001 0.00000 -0.00003 -0.00002 2.92951 R22 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 R23 2.07521 -0.00001 0.00000 -0.00002 -0.00005 2.07517 R24 2.88950 0.00000 0.00000 -0.00075 -0.00076 2.88874 R25 2.07523 -0.00002 0.00000 -0.00002 -0.00002 2.07521 R26 2.09611 -0.00001 0.00000 -0.00010 -0.00010 2.09602 R27 2.88080 0.00004 0.00000 0.00012 0.00012 2.88092 R28 2.08098 -0.00001 0.00000 -0.00006 -0.00006 2.08092 R29 2.08672 -0.00001 0.00000 -0.00007 -0.00007 2.08665 R30 2.90791 0.00001 0.00000 -0.00031 -0.00031 2.90760 R31 2.29715 -0.00006 0.00000 0.00002 0.00002 2.29717 R32 2.78278 -0.00007 0.00000 -0.00000 -0.00000 2.78278 R33 2.08938 0.00000 0.00000 -0.00001 -0.00001 2.08937 R34 2.08395 0.00000 0.00000 -0.00001 -0.00001 2.08394 R35 2.92586 0.00001 0.00000 0.00002 0.00002 2.92588 R36 2.90670 -0.00000 0.00000 0.00007 0.00007 2.90677 R37 2.90922 0.00001 0.00000 0.00004 0.00004 2.90926 R38 2.91385 -0.00000 0.00000 0.00016 0.00016 2.91402 R39 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08835 R40 2.90857 -0.00000 0.00000 -0.00002 -0.00002 2.90855 R41 2.90907 -0.00000 0.00000 -0.00002 -0.00002 2.90904 R42 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08985 R43 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 R44 2.90852 -0.00000 0.00000 -0.00002 -0.00002 2.90850 R45 2.08424 -0.00001 0.00000 -0.00007 -0.00007 2.08417 R46 2.08729 -0.00001 0.00000 0.00004 0.00004 2.08733 R47 2.90941 0.00000 0.00000 -0.00007 -0.00007 2.90934 R48 2.08783 -0.00000 0.00000 0.00000 0.00000 2.08783 R49 2.90955 -0.00000 0.00000 -0.00004 -0.00004 2.90950 R50 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 R51 2.09037 -0.00000 0.00000 0.00001 0.00001 2.09037 R52 2.90910 -0.00000 0.00000 -0.00000 -0.00000 2.90910 R53 2.07982 -0.00001 0.00000 0.00016 0.00016 2.07998 R54 2.08435 0.00001 0.00000 0.00009 0.00009 2.08444 R55 2.90483 0.00000 0.00000 0.00012 0.00012 2.90496 R56 2.09043 -0.00000 0.00000 -0.00002 -0.00002 2.09041 R57 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 R58 2.90858 0.00001 0.00000 0.00008 0.00008 2.90866 R59 2.08842 -0.00000 0.00000 -0.00002 -0.00002 2.08840 R60 2.08442 -0.00002 0.00000 -0.00004 -0.00004 2.08438 R61 2.09048 0.00000 0.00000 0.00006 0.00006 2.09054 R62 2.90675 -0.00000 0.00000 0.00002 0.00002 2.90677 R63 2.91312 -0.00001 0.00000 -0.00017 -0.00017 2.91295 R64 2.08747 -0.00000 0.00000 -0.00002 -0.00002 2.08745 R65 2.91072 0.00000 0.00000 0.00002 0.00002 2.91074 R66 2.90856 -0.00000 0.00000 0.00002 0.00002 2.90859 R67 2.90837 0.00000 0.00000 0.00002 0.00002 2.90839 R68 2.93376 -0.00000 0.00000 0.00004 0.00004 2.93379 R69 2.08452 -0.00001 0.00000 -0.00009 -0.00009 2.08442 R70 2.08502 -0.00001 0.00000 -0.00008 -0.00008 2.08494 R71 2.90702 -0.00001 0.00000 -0.00004 -0.00004 2.90698 R72 2.08983 -0.00000 0.00000 -0.00001 -0.00001 2.08983 R73 2.09021 -0.00000 0.00000 -0.00001 -0.00001 2.09021 R74 2.91054 -0.00000 0.00000 -0.00002 -0.00002 2.91052 R75 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08766 R76 2.90835 -0.00000 0.00000 -0.00004 -0.00004 2.90831 R77 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 R78 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08984 R79 2.90881 0.00000 0.00000 0.00001 0.00001 2.90882 R80 2.08980 -0.00000 0.00000 -0.00001 -0.00001 2.08980 R81 2.08982 -0.00000 0.00000 -0.00001 -0.00001 2.08981 R82 2.90860 -0.00000 0.00000 0.00001 0.00001 2.90861 R83 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 R84 2.08679 0.00000 0.00000 -0.00003 -0.00003 2.08676 R85 2.90772 0.00000 0.00000 -0.00002 -0.00002 2.90770 R86 2.08791 -0.00000 0.00000 -0.00001 -0.00001 2.08790 R87 2.90221 0.00002 0.00000 -0.00006 -0.00006 2.90215 R88 2.08364 0.00002 0.00000 0.00001 0.00001 2.08365 R89 2.08261 0.00003 0.00000 0.00010 0.00010 2.08271 R90 2.08587 -0.00000 0.00000 -0.00000 -0.00000 2.08587 R91 2.08292 -0.00000 0.00000 -0.00001 -0.00001 2.08290 R92 2.92154 0.00000 0.00000 -0.00082 -0.00083 2.92071 R93 2.08314 0.00000 0.00000 0.00011 0.00011 2.08326 R94 2.08185 -0.00000 0.00000 0.00002 0.00002 2.08187 R95 2.08248 0.00000 0.00000 0.00003 0.00003 2.08251 R96 2.08344 0.00000 0.00000 0.00013 0.00013 2.08357 R97 2.92092 -0.00008 0.00000 -0.00024 -0.00024 2.92069 R98 2.91727 0.00011 0.00000 -0.00009 -0.00009 2.91718 R99 2.91783 0.00000 0.00000 0.00050 0.00050 2.91833 R100 2.08830 -0.00000 0.00000 0.00001 0.00001 2.08831 R101 2.08610 -0.00002 0.00000 -0.00029 -0.00029 2.08581 R102 2.08618 -0.00001 0.00000 0.00003 0.00003 2.08620 R103 2.08822 -0.00000 0.00000 -0.00005 -0.00005 2.08817 R104 2.08612 0.00001 0.00000 0.00005 0.00005 2.08617 R105 2.08610 -0.00000 0.00000 0.00001 0.00001 2.08611 R106 2.08580 0.00006 0.00000 0.00032 0.00032 2.08612 R107 2.08597 0.00002 0.00000 -0.00012 -0.00012 2.08585 R108 2.08821 -0.00000 0.00000 0.00004 0.00004 2.08824 R109 2.68615 0.00002 0.00000 -0.00047 -0.00042 2.68573 R110 2.68793 0.00000 0.00000 0.00107 0.00114 2.68907 R111 2.09592 -0.00000 0.00000 0.00056 0.00056 2.09647 R112 2.90792 0.00001 0.00000 -0.00361 -0.00360 2.90432 R113 2.07495 0.00000 0.00000 -0.00015 -0.00015 2.07480 R114 2.09260 -0.00000 0.00000 -0.00048 -0.00048 2.09213 R115 2.07578 0.00000 0.00000 -0.00021 -0.00021 2.07557 R116 2.91123 -0.00001 0.00000 0.00359 0.00355 2.91479 R117 2.08179 0.00001 0.00000 -0.00001 -0.00001 2.08179 R118 2.08242 0.00000 0.00000 0.00029 0.00029 2.08271 R119 2.93549 -0.00002 0.00000 -0.00024 -0.00032 2.93517 R120 2.08186 0.00001 0.00000 0.00007 0.00007 2.08193 R121 2.08224 0.00001 0.00000 -0.00024 -0.00024 2.08200 A1 1.86048 0.00002 0.00000 0.00027 0.00026 1.86074 A2 1.69089 0.00002 0.00000 0.00045 0.00046 1.69135 A3 1.77756 -0.00002 0.00000 0.00163 0.00162 1.77918 A4 2.03289 -0.00020 0.00000 -0.00151 -0.00152 2.03137 A5 2.03437 0.00004 0.00000 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1.05185 D313 -3.14075 -0.00000 0.00000 -0.00012 -0.00012 -3.14087 D314 -1.04146 0.00000 0.00000 -0.00004 -0.00004 -1.04150 D315 -3.11566 -0.00000 0.00000 -0.00005 -0.00005 -3.11571 D316 -1.02508 -0.00000 0.00000 -0.00017 -0.00017 -1.02525 D317 1.07421 0.00000 0.00000 -0.00008 -0.00008 1.07412 D318 -1.05925 -0.00000 0.00000 -0.00005 -0.00005 -1.05930 D319 1.03133 -0.00000 0.00000 -0.00017 -0.00017 1.03117 D320 3.13062 0.00000 0.00000 -0.00008 -0.00008 3.13054 D321 1.06520 0.00000 0.00000 -0.00001 -0.00001 1.06519 D322 3.12329 0.00000 0.00000 -0.00001 -0.00001 3.12328 D323 -1.04572 0.00000 0.00000 -0.00001 -0.00001 -1.04572 D324 -3.12692 -0.00000 0.00000 -0.00007 -0.00007 -3.12699 D325 -1.06882 -0.00000 0.00000 -0.00007 -0.00007 -1.06889 D326 1.04535 -0.00000 0.00000 -0.00006 -0.00006 1.04529 D327 -1.02803 0.00000 0.00000 -0.00001 -0.00001 -1.02804 D328 1.03006 -0.00000 0.00000 -0.00001 -0.00001 1.03006 D329 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D330 -1.05078 -0.00000 0.00000 0.00010 0.00010 -1.05068 D331 1.04246 0.00000 0.00000 0.00011 0.00011 1.04257 D332 3.13171 -0.00000 0.00000 0.00007 0.00007 3.13178 D333 3.12195 -0.00000 0.00000 0.00009 0.00009 3.12205 D334 -1.06799 0.00000 0.00000 0.00010 0.00010 -1.06789 D335 1.02125 -0.00000 0.00000 0.00007 0.00007 1.02132 D336 1.06455 -0.00000 0.00000 0.00010 0.00010 1.06465 D337 -3.12540 0.00000 0.00000 0.00011 0.00011 -3.12529 D338 -1.03615 -0.00000 0.00000 0.00007 0.00007 -1.03608 D339 1.05127 0.00000 0.00000 0.00000 0.00000 1.05128 D340 -1.03898 0.00000 0.00000 0.00000 0.00000 -1.03897 D341 -3.13115 -0.00000 0.00000 0.00002 0.00002 -3.13113 D342 -3.12116 -0.00000 0.00000 0.00006 0.00006 -3.12111 D343 1.07177 0.00000 0.00000 0.00006 0.00006 1.07183 D344 -1.02039 -0.00000 0.00000 0.00007 0.00007 -1.02032 D345 -1.06396 0.00000 0.00000 0.00004 0.00004 -1.06391 D346 3.12898 0.00000 0.00000 0.00004 0.00004 3.12902 D347 1.03681 -0.00000 0.00000 0.00006 0.00006 1.03687 D348 -1.04830 -0.00000 0.00000 -0.00006 -0.00006 -1.04836 D349 1.04383 0.00000 0.00000 -0.00004 -0.00004 1.04379 D350 3.14077 0.00000 0.00000 -0.00004 -0.00004 3.14073 D351 3.12195 -0.00000 0.00000 -0.00006 -0.00006 3.12189 D352 -1.06910 -0.00000 0.00000 -0.00004 -0.00004 -1.06915 D353 1.02783 -0.00000 0.00000 -0.00004 -0.00004 1.02780 D354 1.05823 -0.00000 0.00000 -0.00019 -0.00019 1.05803 D355 -3.13283 -0.00000 0.00000 -0.00017 -0.00017 -3.13300 D356 -1.03589 -0.00000 0.00000 -0.00017 -0.00017 -1.03606 D357 0.57730 0.00001 0.00000 0.00226 0.00226 0.57955 D358 -1.48373 -0.00000 0.00000 0.00224 0.00224 -1.48149 D359 2.69070 -0.00000 0.00000 0.00209 0.00209 2.69279 D360 2.69983 0.00001 0.00000 0.00216 0.00216 2.70199 D361 0.63880 0.00000 0.00000 0.00214 0.00214 0.64095 D362 -1.46995 0.00000 0.00000 0.00200 0.00200 -1.46796 D363 -1.44681 0.00002 0.00000 0.00270 0.00270 -1.44412 D364 2.77535 0.00002 0.00000 0.00268 0.00268 2.77803 D365 0.66659 0.00002 0.00000 0.00253 0.00253 0.66912 D366 -0.32864 -0.00000 0.00000 -0.01499 -0.01500 -0.34364 D367 -2.45414 -0.00000 0.00000 -0.01545 -0.01545 -2.46959 D368 1.71012 -0.00000 0.00000 -0.01651 -0.01652 1.69359 D369 1.74949 -0.00000 0.00000 -0.01681 -0.01681 1.73269 D370 -0.37600 -0.00000 0.00000 -0.01727 -0.01726 -0.39327 D371 -2.49493 -0.00000 0.00000 -0.01832 -0.01833 -2.51327 D372 -2.43805 -0.00000 0.00000 -0.01657 -0.01656 -2.45461 D373 1.71964 -0.00000 0.00000 -0.01703 -0.01702 1.70262 D374 -0.39929 -0.00000 0.00000 -0.01809 -0.01809 -0.41738 D375 3.14126 0.00006 0.00000 0.00276 0.00276 -3.13917 D376 -1.04757 0.00006 0.00000 0.00286 0.00286 -1.04472 D377 1.04617 0.00006 0.00000 0.00295 0.00295 1.04912 D378 1.05249 0.00000 0.00000 -0.00012 -0.00012 1.05237 D379 -3.13634 0.00001 0.00000 -0.00002 -0.00002 -3.13636 D380 -1.04260 0.00001 0.00000 0.00006 0.00007 -1.04253 D381 -1.05308 -0.00007 0.00000 -0.00168 -0.00168 -1.05477 D382 1.04127 -0.00007 0.00000 -0.00158 -0.00158 1.03969 D383 3.13502 -0.00007 0.00000 -0.00150 -0.00150 3.13352 D384 -3.13459 -0.00004 0.00000 -0.00017 -0.00017 -3.13476 D385 -1.04132 -0.00004 0.00000 -0.00034 -0.00034 -1.04167 D386 1.05524 -0.00004 0.00000 -0.00013 -0.00013 1.05511 D387 -1.05563 0.00003 0.00000 0.00118 0.00118 -1.05445 D388 1.03764 0.00002 0.00000 0.00101 0.00101 1.03865 D389 3.13420 0.00003 0.00000 0.00122 0.00122 3.13542 D390 1.04908 0.00001 0.00000 -0.00020 -0.00020 1.04888 D391 -3.14084 0.00001 0.00000 -0.00037 -0.00037 -3.14121 D392 -1.04427 0.00001 0.00000 -0.00016 -0.00016 -1.04444 D393 -1.05892 -0.00002 0.00000 0.00097 0.00097 -1.05795 D394 1.03796 -0.00002 0.00000 0.00077 0.00077 1.03873 D395 3.13124 -0.00002 0.00000 0.00086 0.00086 3.13210 D396 -3.13788 0.00002 0.00000 0.00440 0.00440 -3.13348 D397 -1.04100 0.00002 0.00000 0.00420 0.00420 -1.03680 D398 1.05228 0.00002 0.00000 0.00429 0.00429 1.05656 D399 1.04051 0.00002 0.00000 0.00358 0.00359 1.04410 D400 3.13739 0.00001 0.00000 0.00338 0.00339 3.14078 D401 -1.05252 0.00001 0.00000 0.00347 0.00347 -1.04904 D402 -1.63740 -0.00000 0.00000 -0.04392 -0.04402 -1.68142 D403 2.56780 0.00001 0.00000 -0.04247 -0.04254 2.52526 D404 0.42703 0.00001 0.00000 -0.04169 -0.04173 0.38529 D405 1.36224 -0.00001 0.00000 -0.01799 -0.01794 1.34429 D406 -0.71575 0.00000 0.00000 -0.01654 -0.01647 -0.73222 D407 -2.85653 -0.00000 0.00000 -0.01575 -0.01566 -2.87218 D408 1.63081 0.00000 0.00000 0.00863 0.00855 1.63936 D409 -0.42473 0.00001 0.00000 0.01090 0.01078 -0.41395 D410 -2.56633 -0.00000 0.00000 0.00894 0.00878 -2.55755 D411 -1.38008 0.00000 0.00000 -0.01664 -0.01660 -1.39668 D412 2.84756 0.00001 0.00000 -0.01437 -0.01437 2.83319 D413 0.70596 -0.00000 0.00000 -0.01633 -0.01637 0.68959 D414 2.54738 -0.00000 0.00000 0.04577 0.04574 2.59312 D415 -1.64289 0.00001 0.00000 0.04659 0.04662 -1.59627 D416 0.42589 -0.00000 0.00000 0.04144 0.04144 0.46733 D417 0.48950 0.00001 0.00000 0.04736 0.04735 0.53685 D418 2.58243 0.00002 0.00000 0.04817 0.04823 2.63066 D419 -1.63198 0.00001 0.00000 0.04303 0.04305 -1.58893 D420 -1.67946 0.00000 0.00000 0.04482 0.04477 -1.63470 D421 0.41346 0.00001 0.00000 0.04564 0.04565 0.45911 D422 2.48224 0.00000 0.00000 0.04049 0.04047 2.52271 D423 -0.40380 0.00000 0.00000 0.04101 0.04098 -0.36282 D424 -2.52382 0.00000 0.00000 0.04536 0.04539 -2.47843 D425 1.66839 0.00000 0.00000 0.04597 0.04593 1.71433 D426 1.65954 -0.00001 0.00000 0.04121 0.04115 1.70069 D427 -0.46048 -0.00001 0.00000 0.04556 0.04556 -0.41491 D428 -2.55145 -0.00001 0.00000 0.04617 0.04611 -2.50534 D429 -2.46788 0.00000 0.00000 0.03924 0.03922 -2.42865 D430 1.69529 0.00000 0.00000 0.04358 0.04363 1.73893 D431 -0.39568 -0.00000 0.00000 0.04420 0.04418 -0.35151 D432 -0.01272 -0.00000 0.00000 -0.04868 -0.04866 -0.06138 D433 2.09258 0.00000 0.00000 -0.05385 -0.05389 2.03869 D434 -2.08403 0.00000 0.00000 -0.05552 -0.05548 -2.13952 D435 -2.12036 -0.00001 0.00000 -0.05397 -0.05391 -2.17428 D436 -0.01507 -0.00000 0.00000 -0.05914 -0.05914 -0.07421 D437 2.09151 -0.00000 0.00000 -0.06081 -0.06074 2.03077 D438 2.05319 -0.00001 0.00000 -0.05591 -0.05593 1.99726 D439 -2.12470 -0.00001 0.00000 -0.06108 -0.06116 -2.18586 D440 -0.01813 -0.00000 0.00000 -0.06275 -0.06275 -0.08088 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.210479 0.001800 NO RMS Displacement 0.022041 0.001200 NO Predicted change in Energy=-1.227382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.462489 1.145543 0.658147 2 1 0 0.882840 0.028865 0.034684 3 8 0 -0.792007 0.987846 0.888141 4 3 0 -2.109948 -0.263759 0.175639 5 8 0 -0.654319 -1.338045 -0.563173 6 6 0 0.534794 -1.331589 -0.124643 7 8 0 -3.514647 -1.543621 -0.819056 8 8 0 -2.697753 -1.020492 1.992937 9 6 0 -4.818178 -1.782587 -0.291318 10 1 0 -5.571515 -1.251589 -0.905166 11 1 0 -4.834824 -1.367676 0.726459 12 6 0 -3.190512 -2.610828 -1.703039 13 1 0 -3.682430 -2.450926 -2.685971 14 1 0 -2.099589 -2.600971 -1.828262 15 6 0 -2.350604 -0.285417 3.171813 16 1 0 -2.103058 0.737505 2.858302 17 1 0 -3.212181 -0.274668 3.870250 18 6 0 -2.295377 -2.395731 2.132468 19 1 0 -1.664592 -2.641618 1.264001 20 1 0 -3.191590 -3.040454 2.112132 21 6 0 1.362742 1.046071 1.827348 22 6 0 2.053456 0.861166 2.810419 23 6 0 0.508871 3.621566 0.266853 24 1 0 1.103847 3.759408 1.188511 25 1 0 -0.554973 3.626085 0.557231 26 6 0 0.846985 2.249314 -0.365495 27 6 0 0.801879 4.759205 -0.726110 28 1 0 0.552000 5.727698 -0.256174 29 6 0 2.294096 4.736558 -1.102563 30 1 0 2.913776 4.895108 -0.200410 31 1 0 2.522627 5.559879 -1.804910 32 6 0 2.338473 2.248353 -0.747025 33 1 0 2.609301 1.278865 -1.197716 34 1 0 2.958513 2.367249 0.159332 35 6 0 2.638760 3.381233 -1.745344 36 1 0 3.711059 3.358274 -2.010488 37 6 0 1.788425 3.184253 -3.013662 38 1 0 2.012922 3.979983 -3.748435 39 1 0 2.040962 2.218822 -3.490943 40 6 0 -0.003799 2.080967 -1.640519 41 1 0 -1.068590 2.078867 -1.361763 42 1 0 0.208050 1.099477 -2.097123 43 6 0 -0.049384 4.564102 -1.993800 44 1 0 -1.124422 4.593895 -1.734809 45 1 0 0.138178 5.387844 -2.707840 46 6 0 0.295324 3.210198 -2.639749 47 1 0 -0.317576 3.066731 -3.548095 48 6 0 3.048908 -1.615364 -0.302569 49 1 0 3.211650 -0.525823 -0.247439 50 1 0 3.050352 -1.990045 0.738313 51 6 0 4.182159 -2.278744 -1.103640 52 1 0 5.151892 -2.044044 -0.629565 53 6 0 1.684296 -1.911651 -0.955384 54 6 0 1.685034 -1.401777 -2.407525 55 1 0 1.817857 -0.306807 -2.416054 56 1 0 0.705267 -1.611678 -2.869346 57 6 0 4.168719 -1.740868 -2.546910 58 1 0 4.995163 -2.191615 -3.127260 59 1 0 4.331416 -0.646814 -2.543426 60 6 0 2.816851 -2.068192 -3.208320 61 1 0 2.808151 -1.682816 -4.243628 62 6 0 2.607320 -3.592808 -3.222476 63 1 0 1.645102 -3.837021 -3.709597 64 1 0 3.405327 -4.081686 -3.811704 65 6 0 3.970833 -3.803215 -1.122033 66 1 0 3.995689 -4.200269 -0.090198 67 1 0 4.789018 -4.294590 -1.680690 68 6 0 1.485442 -3.451134 -0.981769 69 1 0 1.465634 -3.838630 0.054379 70 1 0 0.505382 -3.680543 -1.435923 71 6 0 2.616294 -4.125214 -1.778228 72 1 0 2.456010 -5.218384 -1.783593 73 1 0 0.682809 -1.539689 0.969692 74 6 0 -1.161002 -1.035558 3.760279 75 6 0 -1.534651 -2.495830 3.466138 76 6 0 -5.036236 -3.316543 -0.342788 77 6 0 -3.747348 -3.852390 -1.006441 78 1 0 -5.925418 -3.562136 -0.946405 79 1 0 -5.189801 -3.744639 0.660630 80 1 0 -3.935870 -4.685500 -1.702741 81 1 0 -3.030729 -4.198370 -0.243269 82 1 0 -1.011636 -0.832826 4.833759 83 1 0 -0.247269 -0.744607 3.217033 84 1 0 -2.191996 -2.891364 4.259743 85 1 0 -0.656616 -3.158128 3.393222 86 6 0 2.882089 0.586168 3.996274 87 6 0 3.108950 -0.939417 4.095689 88 1 0 3.727426 -1.175814 4.980458 89 1 0 2.146803 -1.472215 4.188938 90 1 0 3.625566 -1.318331 3.196642 91 6 0 4.239940 1.307624 3.859284 92 1 0 4.871820 1.101268 4.742003 93 1 0 4.777455 0.963791 2.958410 94 1 0 4.098640 2.399621 3.780433 95 6 0 2.148520 1.082630 5.261308 96 1 0 1.967680 2.170396 5.209250 97 1 0 1.174287 0.575862 5.372631 98 1 0 2.755874 0.873325 6.160446 99 8 0 -3.345525 1.243060 -0.434919 100 6 0 -4.038286 1.423957 -1.662619 101 1 0 -3.442704 2.084551 -2.325701 102 6 0 -3.544415 2.438409 0.311069 103 1 0 -2.846087 3.217152 -0.051673 104 1 0 -3.307828 2.224390 1.362059 105 6 0 -5.364812 2.091779 -1.267136 106 1 0 -5.736238 2.765454 -2.055680 107 1 0 -6.137233 1.326915 -1.085413 108 6 0 -5.011425 2.836504 0.049302 109 1 0 -5.118384 3.929249 -0.041451 110 1 0 -5.662243 2.504793 0.874078 111 1 0 -4.140823 0.437786 -2.134231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713547 0.0614185 0.0546547 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6634.2085949333 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6633.9466461003 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71005 LenP2D= 175368. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.001386 0.001985 0.000310 Ang= 0.28 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105494700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.44D-14 for 5920. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 5920 1883. Iteration 1 A^-1*A deviation from unit magnitude is 1.44D-14 for 5920. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 5182 4055. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79208685 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 71005 LenP2D= 175368. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000035573 -0.000022086 -0.000078657 2 1 0.000002740 -0.000068014 0.000021775 3 8 -0.000038960 -0.000014475 -0.000012465 4 3 0.000117181 -0.000024239 0.000073191 5 8 0.000010592 -0.000052035 0.000072071 6 6 -0.000009647 0.000096356 -0.000028061 7 8 0.000000892 0.000061150 -0.000052810 8 8 -0.000090374 0.000011855 0.000001479 9 6 0.000011077 -0.000044551 0.000023988 10 1 -0.000002943 0.000002097 -0.000001344 11 1 0.000011310 -0.000028575 0.000013911 12 6 -0.000034953 -0.000044948 0.000040696 13 1 0.000007383 -0.000007020 0.000011316 14 1 -0.000023465 0.000084699 -0.000073522 15 6 -0.000006548 0.000002855 0.000002139 16 1 0.000029311 -0.000003771 0.000000854 17 1 -0.000004768 0.000013038 0.000001590 18 6 0.000041091 -0.000029170 -0.000006225 19 1 0.000011392 -0.000010839 -0.000005504 20 1 -0.000011109 0.000009216 0.000011133 21 6 -0.000007590 -0.000005814 0.000023659 22 6 0.000196561 -0.000010446 0.000140500 23 6 -0.000003504 0.000002928 -0.000001378 24 1 -0.000001244 -0.000001645 -0.000002253 25 1 0.000005922 0.000005774 -0.000001273 26 6 0.000021129 0.000006007 -0.000002279 27 6 0.000001952 0.000001529 -0.000000788 28 1 0.000000666 0.000000219 0.000000492 29 6 0.000000660 0.000001615 0.000001472 30 1 0.000000847 0.000000575 -0.000000222 31 1 0.000001689 0.000000526 0.000000020 32 6 0.000002239 0.000003465 -0.000003140 33 1 0.000000182 0.000014816 0.000004629 34 1 0.000002010 0.000002847 -0.000004425 35 6 0.000002980 -0.000001562 -0.000001467 36 1 0.000001703 0.000000096 -0.000000670 37 6 -0.000000139 0.000001196 0.000004157 38 1 0.000002105 -0.000000549 0.000000047 39 1 0.000000806 0.000001463 -0.000000360 40 6 0.000008342 0.000001062 0.000011769 41 1 0.000025411 -0.000000411 -0.000005576 42 1 0.000002725 -0.000014839 0.000015509 43 6 -0.000000025 0.000004438 0.000005396 44 1 -0.000002078 0.000002368 0.000000200 45 1 0.000002135 -0.000000327 0.000001176 46 6 0.000003740 -0.000000685 -0.000007349 47 1 0.000000150 0.000000054 0.000000545 48 6 -0.000001154 0.000023559 -0.000029345 49 1 0.000004006 -0.000018081 -0.000000453 50 1 0.000009362 -0.000019240 -0.000003792 51 6 -0.000003294 -0.000003067 0.000006238 52 1 0.000001931 0.000002613 -0.000000515 53 6 -0.000001825 -0.000019232 0.000014248 54 6 0.000002911 -0.000004849 0.000000220 55 1 0.000001828 -0.000008679 -0.000005069 56 1 -0.000003398 0.000011427 0.000008985 57 6 0.000004927 0.000002942 -0.000001859 58 1 0.000000943 0.000001060 -0.000000331 59 1 0.000000738 0.000000852 -0.000001960 60 6 0.000002032 0.000000898 0.000000167 61 1 0.000000495 0.000001487 -0.000000287 62 6 0.000001469 0.000003099 -0.000002524 63 1 -0.000000044 0.000000579 -0.000001290 64 1 0.000000588 0.000001579 -0.000001565 65 6 0.000000093 -0.000000172 -0.000002000 66 1 -0.000001226 0.000000719 -0.000001991 67 1 -0.000000171 0.000001340 -0.000001004 68 6 0.000000068 0.000002582 0.000007870 69 1 -0.000000108 0.000000481 -0.000001131 70 1 0.000000345 0.000001797 -0.000000850 71 6 -0.000003450 0.000000938 0.000000642 72 1 0.000000146 0.000001351 -0.000001771 73 1 0.000009063 -0.000002793 0.000001484 74 6 -0.000033840 0.000009565 0.000036501 75 6 0.000007835 -0.000003403 0.000012085 76 6 -0.000011252 0.000023158 0.000015875 77 6 0.000019396 -0.000019347 -0.000023243 78 1 -0.000003287 0.000005476 -0.000016610 79 1 0.000005876 0.000008656 0.000004447 80 1 -0.000001120 -0.000003607 0.000000705 81 1 -0.000000210 0.000008854 0.000005221 82 1 -0.000002109 0.000008728 0.000023027 83 1 -0.000038250 0.000025825 -0.000032978 84 1 -0.000017338 -0.000010886 0.000004363 85 1 -0.000001442 0.000013718 -0.000012459 86 6 -0.000271865 0.000106104 -0.000169183 87 6 0.000166098 0.000004943 0.000104628 88 1 -0.000002494 0.000012535 0.000002246 89 1 -0.000024899 0.000022261 -0.000008165 90 1 0.000000306 0.000020777 -0.000002764 91 6 -0.000075261 0.000004819 -0.000006628 92 1 -0.000009895 0.000007262 -0.000011260 93 1 -0.000022208 0.000005682 0.000002390 94 1 -0.000007093 0.000002859 0.000001323 95 6 0.000096269 -0.000180494 -0.000020191 96 1 0.000004176 0.000023893 -0.000024086 97 1 0.000036735 -0.000042993 0.000015383 98 1 0.000005861 0.000003163 0.000002334 99 8 -0.000087906 -0.000060429 -0.000077995 100 6 0.000006997 0.000045578 0.000053848 101 1 -0.000016600 0.000033659 0.000019293 102 6 -0.000009059 0.000002535 -0.000107986 103 1 0.000002987 0.000013243 -0.000002180 104 1 -0.000016552 0.000008283 -0.000001379 105 6 0.000005271 -0.000017852 -0.000053266 106 1 0.000032044 -0.000050309 -0.000009403 107 1 -0.000015047 0.000003624 0.000016502 108 6 0.000009885 -0.000018938 0.000091031 109 1 -0.000024474 -0.000010085 0.000024158 110 1 0.000022204 0.000043377 -0.000007874 111 1 -0.000010010 0.000020330 -0.000023769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271865 RMS 0.000036117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308619 RMS 0.000028761 Search for a saddle point. Step number 37 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 22 24 25 29 32 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02080 0.00007 0.00022 0.00036 0.00066 Eigenvalues --- 0.00073 0.00091 0.00175 0.00241 0.00270 Eigenvalues --- 0.00320 0.00384 0.00391 0.00414 0.00430 Eigenvalues --- 0.00455 0.00498 0.00537 0.00586 0.00627 Eigenvalues --- 0.00649 0.00768 0.00847 0.00883 0.00896 Eigenvalues --- 0.00908 0.00924 0.00941 0.00986 0.01020 Eigenvalues --- 0.01038 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01130 0.01291 0.01417 0.01507 0.01659 Eigenvalues --- 0.01962 0.02034 0.02078 0.02103 0.02129 Eigenvalues --- 0.02158 0.02161 0.02178 0.02284 0.02430 Eigenvalues --- 0.02553 0.02803 0.02907 0.03157 0.03158 Eigenvalues --- 0.03239 0.03314 0.03350 0.03427 0.03439 Eigenvalues --- 0.03608 0.03664 0.03692 0.03815 0.03836 Eigenvalues --- 0.03842 0.03846 0.03863 0.03867 0.03892 Eigenvalues --- 0.03923 0.03928 0.03966 0.03977 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04178 0.04204 0.04221 0.04369 0.04407 Eigenvalues --- 0.04449 0.04480 0.04505 0.04510 0.04519 Eigenvalues --- 0.04520 0.04550 0.04610 0.04617 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04723 0.04926 Eigenvalues --- 0.05055 0.05080 0.05113 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05277 0.05330 0.05409 Eigenvalues --- 0.05446 0.05629 0.05637 0.05807 0.05841 Eigenvalues --- 0.05898 0.05986 0.05997 0.06009 0.06018 Eigenvalues --- 0.06062 0.06067 0.06094 0.06140 0.06210 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06682 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07086 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07718 0.07724 0.07741 0.07753 Eigenvalues --- 0.07793 0.07877 0.07909 0.07969 0.07975 Eigenvalues --- 0.08004 0.08074 0.08096 0.08138 0.08148 Eigenvalues --- 0.08163 0.08233 0.08256 0.08290 0.08322 Eigenvalues --- 0.08403 0.08497 0.08678 0.08822 0.08931 Eigenvalues --- 0.09018 0.09025 0.09211 0.09302 0.09383 Eigenvalues --- 0.09398 0.09860 0.09900 0.10042 0.10090 Eigenvalues --- 0.10191 0.10292 0.10492 0.11236 0.11584 Eigenvalues --- 0.12125 0.12128 0.12296 0.12685 0.14078 Eigenvalues --- 0.14296 0.14864 0.14877 0.15503 0.16066 Eigenvalues --- 0.17058 0.17273 0.17367 0.17455 0.17595 Eigenvalues --- 0.17769 0.18291 0.18947 0.19601 0.20675 Eigenvalues --- 0.20796 0.20936 0.21005 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22762 0.22937 0.23216 0.23300 Eigenvalues --- 0.24207 0.24362 0.24461 0.24478 0.24528 Eigenvalues --- 0.24572 0.24590 0.24651 0.24872 0.24944 Eigenvalues --- 0.26084 0.26801 0.26847 0.26903 0.26962 Eigenvalues --- 0.27123 0.27156 0.27611 0.27630 0.27784 Eigenvalues --- 0.27914 0.27997 0.28171 0.28230 0.28858 Eigenvalues --- 0.29249 0.29401 0.29832 0.30086 0.30302 Eigenvalues --- 0.30493 0.30744 0.30842 0.31212 0.31341 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33037 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33487 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33869 Eigenvalues --- 0.33879 0.33915 0.33936 0.34011 0.34096 Eigenvalues --- 0.34312 0.34496 0.34722 0.34836 0.35108 Eigenvalues --- 0.35196 0.35341 0.35411 0.35680 0.51580 Eigenvalues --- 0.62415 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56328 0.55403 -0.12311 -0.12169 -0.12043 D75 D73 D66 D63 R6 1 -0.11672 0.11626 0.11513 0.11387 0.11264 RFO step: Lambda0=3.329372614D-09 Lambda=-3.03996653D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02004360 RMS(Int)= 0.00017078 Iteration 2 RMS(Cart)= 0.00029514 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54403 -0.00003 0.00000 0.00115 0.00113 2.54516 R2 2.42852 0.00014 0.00000 -0.00005 -0.00008 2.42844 R3 2.79487 0.00002 0.00000 -0.00031 -0.00031 2.79456 R4 2.93607 -0.00000 0.00000 0.00006 0.00006 2.93613 R5 2.67071 0.00002 0.00000 -0.00139 -0.00138 2.66932 R6 3.68915 0.00012 0.00000 0.00048 0.00047 3.68963 R7 3.69285 0.00003 0.00000 -0.00098 -0.00091 3.69194 R8 4.05330 -0.00002 0.00000 -0.00153 -0.00153 4.05176 R9 3.88233 0.00001 0.00000 0.00131 0.00131 3.88364 R10 3.85890 0.00003 0.00000 -0.00178 -0.00178 3.85712 R11 2.39507 0.00001 0.00000 0.00026 0.00027 2.39534 R12 4.34400 0.00003 0.00000 0.01383 0.01383 4.35784 R13 2.89564 0.00000 0.00000 0.00009 0.00009 2.89573 R14 2.12355 -0.00000 0.00000 0.00002 0.00002 2.12358 R15 2.69563 -0.00004 0.00000 -0.00052 -0.00052 2.69512 R16 2.68941 -0.00002 0.00000 -0.00041 -0.00045 2.68895 R17 2.70607 -0.00002 0.00000 0.00038 0.00038 2.70645 R18 2.72059 0.00000 0.00000 0.00021 0.00021 2.72080 R19 2.09264 -0.00000 0.00000 0.00009 0.00009 2.09273 R20 2.07724 -0.00000 0.00000 -0.00010 -0.00010 2.07713 R21 2.92951 0.00003 0.00000 -0.00004 -0.00002 2.92949 R22 2.09896 0.00001 0.00000 0.00001 0.00001 2.09898 R23 2.07517 -0.00001 0.00000 0.00008 0.00005 2.07521 R24 2.88874 -0.00000 0.00000 0.00041 0.00040 2.88914 R25 2.07521 0.00001 0.00000 0.00001 0.00001 2.07522 R26 2.09602 0.00000 0.00000 -0.00005 -0.00005 2.09597 R27 2.88092 -0.00002 0.00000 -0.00011 -0.00011 2.88082 R28 2.08092 0.00000 0.00000 0.00028 0.00028 2.08119 R29 2.08665 0.00001 0.00000 -0.00013 -0.00013 2.08652 R30 2.90760 -0.00005 0.00000 -0.00072 -0.00073 2.90687 R31 2.29717 0.00003 0.00000 -0.00002 -0.00002 2.29715 R32 2.78278 0.00002 0.00000 -0.00004 -0.00004 2.78275 R33 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08936 R34 2.08394 -0.00000 0.00000 0.00002 0.00002 2.08395 R35 2.92588 -0.00001 0.00000 -0.00002 -0.00002 2.92585 R36 2.90677 0.00000 0.00000 -0.00004 -0.00004 2.90673 R37 2.90926 0.00000 0.00000 -0.00000 -0.00000 2.90926 R38 2.91402 -0.00000 0.00000 -0.00011 -0.00011 2.91390 R39 2.08835 -0.00000 0.00000 -0.00001 -0.00001 2.08834 R40 2.90855 0.00001 0.00000 0.00001 0.00001 2.90856 R41 2.90904 -0.00000 0.00000 0.00001 0.00001 2.90906 R42 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 R43 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 R44 2.90850 0.00000 0.00000 0.00000 0.00000 2.90850 R45 2.08417 0.00001 0.00000 0.00005 0.00005 2.08422 R46 2.08733 0.00000 0.00000 -0.00002 -0.00002 2.08731 R47 2.90934 0.00000 0.00000 0.00004 0.00004 2.90938 R48 2.08783 0.00000 0.00000 -0.00001 -0.00001 2.08782 R49 2.90950 -0.00000 0.00000 0.00003 0.00003 2.90953 R50 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09024 R51 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 R52 2.90910 -0.00000 0.00000 0.00000 0.00000 2.90910 R53 2.07998 -0.00002 0.00000 -0.00012 -0.00012 2.07986 R54 2.08444 -0.00001 0.00000 -0.00002 -0.00002 2.08442 R55 2.90496 -0.00001 0.00000 -0.00008 -0.00008 2.90487 R56 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 R57 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09033 R58 2.90866 -0.00001 0.00000 -0.00005 -0.00005 2.90861 R59 2.08840 0.00000 0.00000 0.00001 0.00001 2.08841 R60 2.08438 0.00002 0.00000 0.00002 0.00002 2.08440 R61 2.09054 -0.00000 0.00000 0.00003 0.00003 2.09057 R62 2.90677 0.00001 0.00000 -0.00001 -0.00001 2.90676 R63 2.91295 0.00002 0.00000 0.00010 0.00010 2.91305 R64 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 R65 2.91074 -0.00000 0.00000 0.00001 0.00001 2.91075 R66 2.90859 0.00000 0.00000 -0.00002 -0.00002 2.90857 R67 2.90839 0.00001 0.00000 -0.00001 -0.00001 2.90838 R68 2.93379 0.00000 0.00000 -0.00002 -0.00002 2.93377 R69 2.08442 0.00001 0.00000 0.00006 0.00006 2.08448 R70 2.08494 0.00001 0.00000 0.00005 0.00005 2.08500 R71 2.90698 0.00000 0.00000 0.00002 0.00002 2.90700 R72 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 R73 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 R74 2.91052 0.00000 0.00000 0.00002 0.00002 2.91054 R75 2.08766 -0.00000 0.00000 0.00000 0.00000 2.08766 R76 2.90831 0.00000 0.00000 0.00001 0.00001 2.90832 R77 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08965 R78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R79 2.90882 -0.00000 0.00000 -0.00001 -0.00001 2.90881 R80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 R81 2.08981 0.00000 0.00000 0.00000 0.00000 2.08982 R82 2.90861 0.00001 0.00000 -0.00001 -0.00001 2.90861 R83 2.09082 0.00000 0.00000 -0.00001 -0.00001 2.09081 R84 2.08676 -0.00000 0.00000 0.00002 0.00002 2.08678 R85 2.90770 -0.00000 0.00000 0.00000 0.00000 2.90770 R86 2.08790 0.00000 0.00000 0.00000 0.00000 2.08791 R87 2.90215 -0.00004 0.00000 -0.00036 -0.00036 2.90178 R88 2.08365 -0.00002 0.00000 0.00001 0.00001 2.08366 R89 2.08271 -0.00006 0.00000 0.00000 0.00000 2.08271 R90 2.08587 0.00000 0.00000 0.00010 0.00010 2.08596 R91 2.08290 0.00001 0.00000 0.00002 0.00002 2.08293 R92 2.92071 -0.00000 0.00000 0.00037 0.00037 2.92108 R93 2.08326 -0.00001 0.00000 -0.00005 -0.00005 2.08321 R94 2.08187 -0.00000 0.00000 0.00001 0.00001 2.08188 R95 2.08251 -0.00000 0.00000 -0.00001 -0.00001 2.08250 R96 2.08357 -0.00000 0.00000 -0.00002 -0.00002 2.08355 R97 2.92069 0.00008 0.00000 0.00010 0.00010 2.92079 R98 2.91718 -0.00011 0.00000 0.00012 0.00012 2.91730 R99 2.91833 0.00001 0.00000 -0.00025 -0.00025 2.91808 R100 2.08831 -0.00000 0.00000 -0.00002 -0.00002 2.08829 R101 2.08581 0.00003 0.00000 0.00001 0.00001 2.08582 R102 2.08620 0.00000 0.00000 0.00004 0.00004 2.08625 R103 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 R104 2.08617 -0.00001 0.00000 -0.00003 -0.00003 2.08614 R105 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 R106 2.08612 -0.00002 0.00000 -0.00010 -0.00010 2.08602 R107 2.08585 -0.00006 0.00000 0.00010 0.00010 2.08594 R108 2.08824 0.00000 0.00000 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0.00000 -0.00039 -0.00038 -3.13514 D385 -1.04167 0.00003 0.00000 -0.00030 -0.00029 -1.04196 D386 1.05511 0.00003 0.00000 -0.00046 -0.00046 1.05465 D387 -1.05445 -0.00003 0.00000 -0.00097 -0.00097 -1.05542 D388 1.03865 -0.00003 0.00000 -0.00088 -0.00088 1.03776 D389 3.13542 -0.00003 0.00000 -0.00105 -0.00105 3.13437 D390 1.04888 0.00000 0.00000 -0.00008 -0.00008 1.04880 D391 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 D392 -1.04444 -0.00000 0.00000 -0.00015 -0.00016 -1.04459 D393 -1.05795 0.00002 0.00000 -0.00030 -0.00030 -1.05825 D394 1.03873 0.00003 0.00000 -0.00026 -0.00026 1.03847 D395 3.13210 0.00003 0.00000 -0.00038 -0.00038 3.13172 D396 -3.13348 -0.00003 0.00000 -0.00271 -0.00272 -3.13620 D397 -1.03680 -0.00003 0.00000 -0.00268 -0.00268 -1.03948 D398 1.05656 -0.00003 0.00000 -0.00279 -0.00279 1.05377 D399 1.04410 -0.00002 0.00000 -0.00212 -0.00212 1.04198 D400 3.14078 -0.00002 0.00000 -0.00209 -0.00208 3.13870 D401 -1.04904 -0.00002 0.00000 -0.00220 -0.00220 -1.05124 D402 -1.68142 0.00001 0.00000 0.03518 0.03512 -1.64629 D403 2.52526 0.00002 0.00000 0.03446 0.03438 2.55964 D404 0.38529 0.00002 0.00000 0.03398 0.03393 0.41923 D405 1.34429 0.00002 0.00000 0.00937 0.00941 1.35370 D406 -0.73222 0.00003 0.00000 0.00865 0.00866 -0.72356 D407 -2.87218 0.00002 0.00000 0.00818 0.00822 -2.86397 D408 1.63936 -0.00001 0.00000 -0.01775 -0.01783 1.62153 D409 -0.41395 -0.00003 0.00000 -0.01886 -0.01894 -0.43289 D410 -2.55755 -0.00004 0.00000 -0.01759 -0.01770 -2.57525 D411 -1.39668 -0.00001 0.00000 0.00666 0.00669 -1.38999 D412 2.83319 -0.00002 0.00000 0.00555 0.00558 2.83878 D413 0.68959 -0.00003 0.00000 0.00682 0.00682 0.69641 D414 2.59312 -0.00003 0.00000 -0.02234 -0.02233 2.57078 D415 -1.59627 -0.00002 0.00000 -0.02271 -0.02269 -1.61896 D416 0.46733 -0.00003 0.00000 -0.02020 -0.02019 0.44714 D417 0.53685 -0.00002 0.00000 -0.02325 -0.02325 0.51360 D418 2.63066 -0.00001 0.00000 -0.02362 -0.02361 2.60704 D419 -1.58893 -0.00002 0.00000 -0.02111 -0.02111 -1.61003 D420 -1.63470 -0.00002 0.00000 -0.02186 -0.02187 -1.65657 D421 0.45911 -0.00001 0.00000 -0.02223 -0.02223 0.43688 D422 2.52271 -0.00002 0.00000 -0.01972 -0.01973 2.50298 D423 -0.36282 0.00002 0.00000 -0.01871 -0.01873 -0.38156 D424 -2.47843 0.00002 0.00000 -0.02085 -0.02085 -2.49927 D425 1.71433 0.00001 0.00000 -0.02115 -0.02117 1.69316 D426 1.70069 -0.00000 0.00000 -0.01864 -0.01867 1.68203 D427 -0.41491 -0.00000 0.00000 -0.02078 -0.02078 -0.43569 D428 -2.50534 -0.00001 0.00000 -0.02108 -0.02110 -2.52644 D429 -2.42865 0.00001 0.00000 -0.01764 -0.01766 -2.44632 D430 1.73893 0.00001 0.00000 -0.01978 -0.01978 1.71915 D431 -0.35151 -0.00000 0.00000 -0.02008 -0.02010 -0.37160 D432 -0.06138 -0.00000 0.00000 0.02295 0.02297 -0.03841 D433 2.03869 0.00002 0.00000 0.02558 0.02557 2.06426 D434 -2.13952 0.00002 0.00000 0.02627 0.02628 -2.11323 D435 -2.17428 -0.00001 0.00000 0.02548 0.02550 -2.14878 D436 -0.07421 0.00001 0.00000 0.02811 0.02810 -0.04611 D437 2.03077 0.00001 0.00000 0.02880 0.02882 2.05958 D438 1.99726 -0.00001 0.00000 0.02648 0.02649 2.02375 D439 -2.18586 0.00001 0.00000 0.02911 0.02909 -2.15677 D440 -0.08088 0.00001 0.00000 0.02981 0.02981 -0.05107 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.146105 0.001800 NO RMS Displacement 0.020038 0.001200 NO Predicted change in Energy=-1.592204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.468190 1.138432 0.664494 2 1 0 0.883145 0.023826 0.032472 3 8 0 -0.786972 0.984981 0.893493 4 3 0 -2.109940 -0.259032 0.176337 5 8 0 -0.659688 -1.333082 -0.572054 6 6 0 0.529662 -1.333644 -0.133699 7 8 0 -3.521546 -1.535065 -0.811731 8 8 0 -2.707116 -1.012933 1.992539 9 6 0 -4.832186 -1.750182 -0.292137 10 1 0 -5.572634 -1.210259 -0.913916 11 1 0 -4.849075 -1.329956 0.723394 12 6 0 -3.211012 -2.608574 -1.692575 13 1 0 -3.693338 -2.440780 -2.678947 14 1 0 -2.119326 -2.618357 -1.811195 15 6 0 -2.354106 -0.281275 3.172045 16 1 0 -2.097489 0.739611 2.859173 17 1 0 -3.216002 -0.263629 3.869910 18 6 0 -2.309819 -2.390160 2.128128 19 1 0 -1.673753 -2.634636 1.262935 20 1 0 -3.207903 -3.031791 2.098471 21 6 0 1.369500 1.025855 1.831485 22 6 0 2.063540 0.831136 2.810296 23 6 0 0.525136 3.616681 0.290069 24 1 0 1.120511 3.745778 1.212733 25 1 0 -0.538721 3.623426 0.580391 26 6 0 0.857774 2.247433 -0.351593 27 6 0 0.822887 4.759877 -0.695038 28 1 0 0.576921 5.726144 -0.218510 29 6 0 2.315057 4.733652 -1.071464 30 1 0 2.935234 4.883462 -0.168159 31 1 0 2.547094 5.560823 -1.768109 32 6 0 2.349274 2.242833 -0.733044 33 1 0 2.615967 1.275343 -1.190504 34 1 0 2.969790 2.352794 0.174100 35 6 0 2.654269 3.381375 -1.723500 36 1 0 3.726497 3.355874 -1.988685 37 6 0 1.803308 3.196649 -2.993258 38 1 0 2.031145 3.996523 -3.722478 39 1 0 2.051937 2.233507 -3.477167 40 6 0 0.006687 2.091255 -1.627890 41 1 0 -1.058015 2.091461 -1.349042 42 1 0 0.214655 1.112156 -2.091334 43 6 0 -0.029053 4.576901 -1.964089 44 1 0 -1.103980 4.609186 -1.704924 45 1 0 0.161843 5.404762 -2.672455 46 6 0 0.310284 3.226121 -2.619288 47 1 0 -0.303156 3.091298 -3.528598 48 6 0 3.042671 -1.625744 -0.313477 49 1 0 3.209363 -0.537116 -0.252274 50 1 0 3.042951 -2.006094 0.725365 51 6 0 4.173443 -2.288592 -1.118472 52 1 0 5.144077 -2.060055 -0.643218 53 6 0 1.676898 -1.913467 -0.967820 54 6 0 1.679231 -1.395355 -2.417033 55 1 0 1.815828 -0.300789 -2.419343 56 1 0 0.698590 -1.599357 -2.879708 57 6 0 4.161726 -1.742402 -2.558637 58 1 0 4.986510 -2.192713 -3.141683 59 1 0 4.328294 -0.648966 -2.548873 60 6 0 2.808635 -2.061150 -3.221761 61 1 0 2.801208 -1.669848 -4.254854 62 6 0 2.593753 -3.584922 -3.244596 63 1 0 1.630646 -3.822968 -3.733009 64 1 0 3.389997 -4.073225 -3.836681 65 6 0 3.956712 -3.812165 -1.145551 66 1 0 3.980245 -4.215185 -0.115999 67 1 0 4.773090 -4.303256 -1.707098 68 6 0 1.472597 -3.452050 -1.002990 69 1 0 1.451521 -3.845412 0.030918 70 1 0 0.491741 -3.675511 -1.458413 71 6 0 2.600974 -4.125586 -1.803414 72 1 0 2.436810 -5.218133 -1.814996 73 1 0 0.677079 -1.548618 0.959400 74 6 0 -1.171373 -1.041837 3.760836 75 6 0 -1.558316 -2.498291 3.465949 76 6 0 -5.074540 -3.280661 -0.337742 77 6 0 -3.794062 -3.839910 -0.998820 78 1 0 -5.967892 -3.514685 -0.939751 79 1 0 -5.234294 -3.702101 0.667531 80 1 0 -3.996541 -4.668163 -1.696981 81 1 0 -3.086553 -4.201138 -0.234230 82 1 0 -1.019992 -0.840478 4.834296 83 1 0 -0.255088 -0.759157 3.217523 84 1 0 -2.225072 -2.885586 4.255830 85 1 0 -0.687357 -3.170494 3.398872 86 6 0 2.894806 0.547694 3.992290 87 6 0 3.079377 -0.982291 4.110644 88 1 0 3.701809 -1.224000 4.991180 89 1 0 2.103831 -1.486254 4.223056 90 1 0 3.573935 -1.388106 3.210906 91 6 0 4.271640 1.226993 3.830742 92 1 0 4.906572 1.015143 4.709984 93 1 0 4.789155 0.854392 2.929616 94 1 0 4.161338 2.321377 3.736963 95 6 0 2.190590 1.084528 5.257355 96 1 0 2.043357 2.176570 5.191747 97 1 0 1.202131 0.610292 5.385808 98 1 0 2.800576 0.868602 6.153131 99 8 0 -3.345877 1.248568 -0.428387 100 6 0 -4.012215 1.438784 -1.669371 101 1 0 -3.391786 2.085423 -2.323073 102 6 0 -3.545259 2.444346 0.316218 103 1 0 -2.835933 3.218348 -0.035402 104 1 0 -3.326043 2.227098 1.370425 105 6 0 -5.334673 2.132966 -1.303187 106 1 0 -5.663874 2.826870 -2.092955 107 1 0 -6.131868 1.386220 -1.156920 108 6 0 -5.004795 2.852077 0.033482 109 1 0 -5.108792 3.946573 -0.037289 110 1 0 -5.671013 2.504255 0.839194 111 1 0 -4.123765 0.453049 -2.139993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713890 0.0613351 0.0545895 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.8088478422 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.5469923921 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70982 LenP2D= 175291. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.002050 -0.000205 0.002597 Ang= -0.38 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105565872. Iteration 1 A*A^-1 deviation from unit magnitude is 1.14D-14 for 5930. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 3269 1614. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 5930. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 5929 4015. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -1945.79210316 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70982 LenP2D= 175291. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000001158 -0.000001403 0.000018285 2 1 -0.000013034 0.000000655 -0.000007823 3 8 -0.000001080 -0.000011412 -0.000019641 4 3 0.000021504 -0.000019723 0.000026884 5 8 -0.000010282 0.000003388 -0.000003245 6 6 -0.000002681 0.000027767 -0.000003390 7 8 0.000025619 -0.000006772 0.000000709 8 8 -0.000003171 0.000001257 0.000005270 9 6 0.000008839 -0.000022366 0.000010971 10 1 -0.000001966 0.000000087 -0.000000872 11 1 0.000000438 -0.000004669 -0.000004032 12 6 -0.000024752 -0.000002570 -0.000002506 13 1 -0.000003433 -0.000001084 0.000001011 14 1 -0.000005496 -0.000001519 -0.000007582 15 6 -0.000015649 0.000000121 0.000003770 16 1 0.000011297 -0.000009512 0.000004711 17 1 -0.000000568 0.000003907 -0.000000600 18 6 0.000007707 -0.000004138 0.000004123 19 1 -0.000000862 0.000001650 -0.000002345 20 1 -0.000005982 -0.000001309 -0.000001702 21 6 -0.000003068 -0.000001395 -0.000000336 22 6 -0.000033014 -0.000007294 -0.000028003 23 6 -0.000003175 0.000001024 -0.000000307 24 1 0.000000749 -0.000001705 0.000001476 25 1 0.000004802 -0.000000042 0.000001253 26 6 0.000012934 0.000015620 0.000008644 27 6 0.000001243 -0.000000313 0.000000657 28 1 0.000000867 0.000000009 0.000000774 29 6 0.000001081 0.000000854 0.000000419 30 1 0.000000966 0.000000261 0.000000361 31 1 0.000001248 0.000000535 0.000000432 32 6 0.000000082 0.000002116 0.000000693 33 1 0.000000639 0.000001411 -0.000000888 34 1 0.000001773 0.000000350 0.000002603 35 6 0.000002209 -0.000000182 0.000000278 36 1 0.000000977 0.000000759 -0.000000202 37 6 0.000001151 0.000000273 0.000001382 38 1 0.000001243 0.000000756 0.000000294 39 1 0.000000780 0.000000645 -0.000000225 40 6 -0.000002632 0.000000521 0.000005491 41 1 -0.000001367 -0.000003339 0.000001809 42 1 0.000000331 -0.000000831 0.000003387 43 6 0.000001017 0.000001773 0.000000672 44 1 0.000000599 0.000000304 0.000000784 45 1 0.000001486 0.000000108 0.000000737 46 6 0.000001861 0.000000699 -0.000000400 47 1 0.000001053 0.000000253 0.000000171 48 6 0.000001458 0.000001694 -0.000004082 49 1 -0.000000501 -0.000001471 0.000001994 50 1 0.000006703 -0.000000959 -0.000000068 51 6 0.000001727 0.000000547 -0.000000971 52 1 0.000000025 0.000001457 0.000000672 53 6 -0.000000048 -0.000004042 0.000000373 54 6 -0.000000178 -0.000000299 0.000001128 55 1 0.000000712 -0.000000941 -0.000000164 56 1 0.000001292 0.000001480 -0.000001464 57 6 0.000000071 0.000001836 -0.000000351 58 1 0.000000131 0.000001367 -0.000000887 59 1 0.000000466 0.000001202 -0.000000752 60 6 0.000000276 0.000000646 -0.000000203 61 1 0.000000520 0.000001249 -0.000000414 62 6 -0.000000317 0.000001388 -0.000000943 63 1 -0.000000133 0.000000684 -0.000000800 64 1 0.000000027 0.000001137 -0.000000932 65 6 -0.000000291 0.000001443 -0.000001092 66 1 -0.000000844 0.000000655 -0.000001028 67 1 -0.000000339 0.000000982 -0.000001192 68 6 -0.000000343 0.000001093 -0.000000685 69 1 -0.000000447 0.000000320 -0.000000806 70 1 0.000001535 0.000001451 -0.000000407 71 6 0.000000081 -0.000001324 -0.000001219 72 1 -0.000000577 0.000000685 -0.000000915 73 1 -0.000004397 -0.000007300 -0.000000499 74 6 0.000005146 -0.000000553 0.000001044 75 6 -0.000009319 -0.000002656 -0.000002757 76 6 -0.000006318 0.000015258 0.000008836 77 6 0.000008926 -0.000009393 -0.000006384 78 1 -0.000001032 -0.000000130 -0.000004855 79 1 -0.000002431 0.000008464 0.000004917 80 1 0.000003559 0.000003402 -0.000004524 81 1 0.000001097 0.000000009 -0.000000449 82 1 -0.000000456 -0.000001894 0.000001576 83 1 0.000011500 0.000010731 -0.000009793 84 1 -0.000000957 0.000001664 0.000000071 85 1 0.000002055 -0.000001253 0.000000531 86 6 0.000028801 -0.000007656 0.000020290 87 6 0.000014402 -0.000016450 0.000017968 88 1 -0.000004380 0.000002119 -0.000002896 89 1 -0.000034690 0.000012150 0.000001998 90 1 -0.000002093 0.000000206 -0.000007751 91 6 -0.000001976 -0.000018405 -0.000014828 92 1 0.000000218 -0.000000925 0.000000091 93 1 0.000000074 -0.000000219 0.000000129 94 1 0.000001131 0.000000439 -0.000001465 95 6 -0.000012586 0.000023643 -0.000000298 96 1 0.000002913 0.000002771 0.000002025 97 1 0.000003296 -0.000004657 0.000000025 98 1 0.000002458 0.000000103 0.000003209 99 8 -0.000013312 0.000041398 -0.000029369 100 6 0.000019087 -0.000023332 0.000001601 101 1 0.000005045 0.000002268 0.000006323 102 6 -0.000004667 0.000002940 0.000011916 103 1 -0.000000163 -0.000000526 0.000001578 104 1 -0.000003982 0.000000662 -0.000004037 105 6 -0.000001596 0.000007557 -0.000006184 106 1 0.000006234 -0.000003976 0.000000748 107 1 -0.000004553 -0.000003844 0.000006254 108 6 0.000003992 -0.000015169 0.000005932 109 1 -0.000005154 0.000000464 -0.000003415 110 1 0.000003077 0.000002057 0.000001786 111 1 -0.000003394 0.000002230 -0.000008086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041398 RMS 0.000007744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072857 RMS 0.000006810 Search for a saddle point. Step number 38 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 22 25 26 29 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02082 -0.00012 0.00029 0.00044 0.00058 Eigenvalues --- 0.00070 0.00088 0.00172 0.00241 0.00267 Eigenvalues --- 0.00318 0.00384 0.00390 0.00415 0.00431 Eigenvalues --- 0.00453 0.00497 0.00536 0.00586 0.00628 Eigenvalues --- 0.00650 0.00768 0.00847 0.00883 0.00896 Eigenvalues --- 0.00908 0.00924 0.00941 0.00986 0.01020 Eigenvalues --- 0.01038 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01130 0.01291 0.01416 0.01506 0.01660 Eigenvalues --- 0.01962 0.02034 0.02079 0.02103 0.02129 Eigenvalues --- 0.02158 0.02161 0.02178 0.02284 0.02430 Eigenvalues --- 0.02553 0.02802 0.02907 0.03157 0.03158 Eigenvalues --- 0.03239 0.03314 0.03350 0.03427 0.03439 Eigenvalues --- 0.03606 0.03663 0.03694 0.03815 0.03836 Eigenvalues --- 0.03842 0.03846 0.03863 0.03868 0.03892 Eigenvalues --- 0.03925 0.03932 0.03966 0.03979 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04178 0.04204 0.04221 0.04369 0.04407 Eigenvalues --- 0.04450 0.04480 0.04505 0.04510 0.04519 Eigenvalues --- 0.04520 0.04550 0.04610 0.04617 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04723 0.04926 Eigenvalues --- 0.05055 0.05080 0.05111 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05277 0.05329 0.05409 Eigenvalues --- 0.05445 0.05627 0.05636 0.05806 0.05839 Eigenvalues --- 0.05898 0.05986 0.05997 0.06009 0.06018 Eigenvalues --- 0.06062 0.06066 0.06094 0.06139 0.06210 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06681 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07084 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07717 0.07723 0.07741 0.07753 Eigenvalues --- 0.07792 0.07877 0.07908 0.07965 0.07974 Eigenvalues --- 0.07995 0.08071 0.08096 0.08136 0.08147 Eigenvalues --- 0.08163 0.08233 0.08254 0.08290 0.08320 Eigenvalues --- 0.08401 0.08496 0.08676 0.08816 0.08931 Eigenvalues --- 0.09017 0.09025 0.09198 0.09302 0.09382 Eigenvalues --- 0.09398 0.09860 0.09900 0.10041 0.10090 Eigenvalues --- 0.10190 0.10291 0.10487 0.11235 0.11583 Eigenvalues --- 0.12125 0.12128 0.12274 0.12685 0.14066 Eigenvalues --- 0.14296 0.14864 0.14877 0.15503 0.16057 Eigenvalues --- 0.17058 0.17273 0.17367 0.17455 0.17595 Eigenvalues --- 0.17754 0.18291 0.18945 0.19599 0.20674 Eigenvalues --- 0.20796 0.20935 0.20999 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22670 0.22762 0.22940 0.23213 0.23301 Eigenvalues --- 0.24207 0.24360 0.24461 0.24478 0.24528 Eigenvalues --- 0.24573 0.24590 0.24651 0.24873 0.24941 Eigenvalues --- 0.26081 0.26801 0.26847 0.26903 0.26961 Eigenvalues --- 0.27123 0.27156 0.27609 0.27630 0.27784 Eigenvalues --- 0.27914 0.27995 0.28171 0.28229 0.28856 Eigenvalues --- 0.29250 0.29405 0.29829 0.30087 0.30302 Eigenvalues --- 0.30491 0.30744 0.30842 0.31211 0.31341 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33487 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33870 Eigenvalues --- 0.33879 0.33915 0.33936 0.34011 0.34096 Eigenvalues --- 0.34312 0.34496 0.34721 0.34836 0.35107 Eigenvalues --- 0.35195 0.35341 0.35411 0.35681 0.51582 Eigenvalues --- 0.62415 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56331 0.55407 -0.12324 -0.12188 -0.12098 D75 D73 D66 D63 R6 1 -0.11665 0.11628 0.11451 0.11360 0.11260 RFO step: Lambda0=7.039998752D-09 Lambda=-1.16841856D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04032893 RMS(Int)= 0.00168793 Iteration 2 RMS(Cart)= 0.00261310 RMS(Int)= 0.00022580 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00022573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 -0.00000 0.00000 0.00495 0.00492 2.55008 R2 2.42844 -0.00002 0.00000 -0.00038 -0.00038 2.42806 R3 2.79456 -0.00002 0.00000 -0.00099 -0.00099 2.79357 R4 2.93613 0.00001 0.00000 0.00043 0.00043 2.93657 R5 2.66932 0.00000 0.00000 -0.00378 -0.00381 2.66552 R6 3.68963 -0.00002 0.00000 -0.00046 -0.00044 3.68919 R7 3.69194 -0.00001 0.00000 0.00184 0.00185 3.69379 R8 4.05176 -0.00002 0.00000 0.00378 0.00375 4.05552 R9 3.88364 -0.00000 0.00000 -0.00394 -0.00394 3.87970 R10 3.85712 -0.00002 0.00000 0.00142 0.00142 3.85854 R11 2.39534 0.00000 0.00000 0.00059 0.00059 2.39593 R12 4.35784 -0.00000 0.00000 0.00021 0.00024 4.35807 R13 2.89573 0.00001 0.00000 0.00030 0.00030 2.89603 R14 2.12358 -0.00000 0.00000 0.00021 0.00021 2.12379 R15 2.69512 -0.00000 0.00000 -0.00024 -0.00024 2.69487 R16 2.68895 -0.00001 0.00000 -0.00027 -0.00028 2.68867 R17 2.70645 0.00000 0.00000 0.00060 0.00061 2.70706 R18 2.72080 0.00000 0.00000 0.00039 0.00039 2.72119 R19 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 R20 2.07713 0.00001 0.00000 -0.00010 -0.00010 2.07703 R21 2.92949 0.00002 0.00000 0.00006 0.00007 2.92956 R22 2.09898 0.00000 0.00000 0.00006 0.00006 2.09903 R23 2.07521 -0.00000 0.00000 -0.00001 0.00001 2.07522 R24 2.88914 -0.00000 0.00000 0.00018 0.00017 2.88931 R25 2.07522 0.00001 0.00000 0.00011 0.00011 2.07532 R26 2.09597 0.00000 0.00000 -0.00008 -0.00008 2.09589 R27 2.88082 0.00002 0.00000 0.00001 0.00002 2.88083 R28 2.08119 -0.00000 0.00000 0.00026 0.00026 2.08145 R29 2.08652 0.00000 0.00000 -0.00011 -0.00011 2.08641 R30 2.90687 -0.00000 0.00000 -0.00106 -0.00106 2.90581 R31 2.29715 -0.00002 0.00000 -0.00003 -0.00003 2.29712 R32 2.78275 -0.00002 0.00000 0.00005 0.00005 2.78280 R33 2.08936 -0.00000 0.00000 -0.00010 -0.00010 2.08926 R34 2.08395 -0.00000 0.00000 -0.00003 -0.00003 2.08392 R35 2.92585 -0.00000 0.00000 0.00003 0.00003 2.92589 R36 2.90673 0.00000 0.00000 -0.00010 -0.00010 2.90663 R37 2.90926 0.00000 0.00000 0.00005 0.00005 2.90930 R38 2.91390 0.00001 0.00000 -0.00031 -0.00031 2.91359 R39 2.08834 0.00000 0.00000 -0.00003 -0.00003 2.08831 R40 2.90856 0.00000 0.00000 -0.00003 -0.00003 2.90853 R41 2.90906 -0.00000 0.00000 0.00005 0.00005 2.90910 R42 2.08985 0.00000 0.00000 -0.00002 -0.00002 2.08983 R43 2.09015 0.00000 0.00000 -0.00002 -0.00002 2.09013 R44 2.90850 0.00000 0.00000 -0.00003 -0.00003 2.90847 R45 2.08422 0.00000 0.00000 -0.00010 -0.00010 2.08412 R46 2.08731 -0.00000 0.00000 -0.00004 -0.00004 2.08726 R47 2.90938 0.00000 0.00000 0.00011 0.00011 2.90949 R48 2.08782 0.00000 0.00000 -0.00002 -0.00002 2.08781 R49 2.90953 0.00000 0.00000 0.00007 0.00007 2.90960 R50 2.09024 -0.00000 0.00000 -0.00002 -0.00002 2.09021 R51 2.09037 -0.00000 0.00000 -0.00002 -0.00002 2.09035 R52 2.90910 -0.00000 0.00000 0.00002 0.00002 2.90912 R53 2.07986 0.00000 0.00000 -0.00013 -0.00013 2.07973 R54 2.08442 0.00000 0.00000 -0.00004 -0.00004 2.08438 R55 2.90487 -0.00000 0.00000 -0.00025 -0.00025 2.90462 R56 2.09041 0.00000 0.00000 -0.00002 -0.00002 2.09039 R57 2.09033 0.00000 0.00000 -0.00003 -0.00003 2.09030 R58 2.90861 -0.00000 0.00000 -0.00007 -0.00007 2.90854 R59 2.08841 -0.00000 0.00000 -0.00001 -0.00001 2.08840 R60 2.08440 0.00000 0.00000 0.00003 0.00003 2.08443 R61 2.09057 -0.00000 0.00000 -0.00012 -0.00012 2.09044 R62 2.90676 0.00000 0.00000 -0.00006 -0.00006 2.90670 R63 2.91305 0.00001 0.00000 0.00010 0.00010 2.91316 R64 2.08746 -0.00000 0.00000 0.00003 0.00003 2.08749 R65 2.91075 -0.00000 0.00000 -0.00001 -0.00001 2.91074 R66 2.90857 -0.00000 0.00000 -0.00001 -0.00001 2.90856 R67 2.90838 0.00000 0.00000 -0.00002 -0.00002 2.90836 R68 2.93377 0.00000 0.00000 -0.00010 -0.00010 2.93367 R69 2.08448 0.00000 0.00000 0.00003 0.00003 2.08451 R70 2.08500 -0.00000 0.00000 0.00007 0.00007 2.08507 R71 2.90700 0.00000 0.00000 0.00006 0.00006 2.90706 R72 2.08983 0.00000 0.00000 0.00001 0.00001 2.08984 R73 2.09021 -0.00000 0.00000 0.00001 0.00001 2.09022 R74 2.91054 -0.00000 0.00000 0.00004 0.00004 2.91058 R75 2.08766 0.00000 0.00000 0.00001 0.00001 2.08767 R76 2.90832 0.00000 0.00000 0.00003 0.00003 2.90835 R77 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 R78 2.08984 0.00000 0.00000 0.00001 0.00001 2.08985 R79 2.90881 0.00000 0.00000 -0.00002 -0.00002 2.90879 R80 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 R81 2.08982 0.00000 0.00000 0.00001 0.00001 2.08983 R82 2.90861 0.00000 0.00000 0.00003 0.00003 2.90864 R83 2.09081 0.00000 0.00000 0.00001 0.00001 2.09082 R84 2.08678 -0.00000 0.00000 0.00003 0.00003 2.08681 R85 2.90770 0.00000 0.00000 0.00003 0.00003 2.90773 R86 2.08791 -0.00000 0.00000 0.00001 0.00001 2.08791 R87 2.90178 -0.00000 0.00000 -0.00040 -0.00040 2.90139 R88 2.08366 -0.00000 0.00000 -0.00005 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0.00363 0.00364 2.03625 A5 2.03384 0.00003 0.00000 0.00017 0.00019 2.03402 A6 2.00158 0.00003 0.00000 -0.00220 -0.00221 1.99937 A7 2.45499 0.00001 0.00000 -0.00119 -0.00121 2.45379 A8 2.30830 -0.00001 0.00000 0.00294 0.00300 2.31130 A9 1.55879 0.00001 0.00000 -0.00185 -0.00192 1.55687 A10 1.67701 0.00001 0.00000 0.00554 0.00563 1.68264 A11 1.61932 -0.00002 0.00000 0.00880 0.00876 1.62809 A12 1.55580 -0.00000 0.00000 -0.00408 -0.00403 1.55178 A13 1.93110 -0.00001 0.00000 0.00334 0.00334 1.93444 A14 2.40693 0.00002 0.00000 0.01914 0.01907 2.42600 A15 1.56842 -0.00001 0.00000 -0.00051 -0.00057 1.56786 A16 1.47504 0.00001 0.00000 -0.00465 -0.00447 1.47057 A17 1.93567 -0.00001 0.00000 -0.02415 -0.02414 1.91153 A18 2.17036 -0.00001 0.00000 0.00155 0.00160 2.17196 A19 1.61320 -0.00000 0.00000 0.00415 0.00405 1.61725 A20 2.46463 0.00001 0.00000 -0.00682 -0.00679 2.45785 A21 1.84945 -0.00000 0.00000 0.00023 0.00022 1.84967 A22 1.81349 -0.00000 0.00000 -0.00033 -0.00033 1.81316 A23 1.60739 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0.00000 0.00000 -0.15378 -0.15333 1.90626 D438 2.02375 0.00000 0.00000 -0.14038 -0.14046 1.88329 D439 -2.15677 0.00000 0.00000 -0.15322 -0.15375 -2.31052 D440 -0.05107 0.00000 0.00000 -0.15817 -0.15818 -0.20925 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.476471 0.001800 NO RMS Displacement 0.040253 0.001200 NO Predicted change in Energy=-3.512333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.472019 1.134688 0.663025 2 1 0 0.880394 0.013862 0.032166 3 8 0 -0.782453 0.985927 0.897696 4 3 0 -2.115149 -0.256793 0.197132 5 8 0 -0.671136 -1.339473 -0.553441 6 6 0 0.521618 -1.341365 -0.123515 7 8 0 -3.530207 -1.537037 -0.784844 8 8 0 -2.714806 -0.998567 2.015150 9 6 0 -4.844458 -1.735853 -0.268240 10 1 0 -5.577668 -1.192968 -0.895977 11 1 0 -4.860473 -1.308608 0.744313 12 6 0 -3.226930 -2.619202 -1.657346 13 1 0 -3.702818 -2.452937 -2.647132 14 1 0 -2.134850 -2.641210 -1.770630 15 6 0 -2.348449 -0.261644 3.187676 16 1 0 -2.082636 0.754156 2.865856 17 1 0 -3.206928 -0.230064 3.889186 18 6 0 -2.322650 -2.377082 2.154768 19 1 0 -1.683640 -2.625927 1.292823 20 1 0 -3.222967 -3.015354 2.122563 21 6 0 1.381617 1.025188 1.823194 22 6 0 2.091872 0.841457 2.792431 23 6 0 0.542713 3.611241 0.277919 24 1 0 1.147423 3.740673 1.194380 25 1 0 -0.518168 3.625945 0.578589 26 6 0 0.860965 2.237157 -0.360736 27 6 0 0.838040 4.748312 -0.714889 28 1 0 0.601892 5.718037 -0.240456 29 6 0 2.326656 4.711603 -1.104224 30 1 0 2.955539 4.861853 -0.207047 31 1 0 2.557435 5.534201 -1.806665 32 6 0 2.349124 2.221959 -0.754849 33 1 0 2.606077 1.251002 -1.210409 34 1 0 2.978007 2.332059 0.146468 35 6 0 2.652147 3.354399 -1.752966 36 1 0 3.721855 3.321286 -2.027291 37 6 0 1.789160 3.169245 -3.014566 38 1 0 2.015403 3.964614 -3.749171 39 1 0 2.027841 2.202565 -3.496400 40 6 0 -0.001603 2.080512 -1.629042 41 1 0 -1.063553 2.088490 -1.340263 42 1 0 0.196191 1.098124 -2.089921 43 6 0 -0.026238 4.564707 -1.975509 44 1 0 -1.098602 4.604115 -1.706937 45 1 0 0.162973 5.388413 -2.689128 46 6 0 0.299613 3.209289 -2.627881 47 1 0 -0.322588 3.074079 -3.531154 48 6 0 3.032053 -1.643351 -0.318343 49 1 0 3.202887 -0.555031 -0.263060 50 1 0 3.037733 -2.018823 0.722186 51 6 0 4.155487 -2.313490 -1.127507 52 1 0 5.129882 -2.086049 -0.659443 53 6 0 1.661142 -1.929440 -0.962711 54 6 0 1.655709 -1.418114 -2.414313 55 1 0 1.795251 -0.323934 -2.422775 56 1 0 0.671565 -1.621695 -2.869769 57 6 0 4.136326 -1.773638 -2.569974 58 1 0 4.955949 -2.229120 -3.156280 59 1 0 4.306420 -0.680703 -2.566095 60 6 0 2.778030 -2.091012 -3.223093 61 1 0 2.765331 -1.704369 -4.257892 62 6 0 2.558182 -3.614193 -3.237675 63 1 0 1.591305 -3.851338 -3.719024 64 1 0 3.349180 -4.107719 -3.832461 65 6 0 3.933597 -3.836438 -1.146327 66 1 0 3.962375 -4.234869 -0.115121 67 1 0 4.744760 -4.332774 -1.710825 68 6 0 1.451605 -3.467430 -0.989639 69 1 0 1.435870 -3.856068 0.046153 70 1 0 0.467103 -3.689733 -1.437743 71 6 0 2.572659 -4.148343 -1.794132 72 1 0 2.404887 -5.240392 -1.799706 73 1 0 0.676149 -1.552784 0.969410 74 6 0 -1.171281 -1.030424 3.776968 75 6 0 -1.576624 -2.484222 3.495086 76 6 0 -5.101525 -3.264227 -0.304059 77 6 0 -3.825197 -3.840444 -0.958522 78 1 0 -5.995975 -3.493767 -0.906171 79 1 0 -5.267272 -3.677285 0.703748 80 1 0 -4.034345 -4.670336 -1.652773 81 1 0 -3.123750 -4.205107 -0.189990 82 1 0 -1.012288 -0.822214 4.847992 83 1 0 -0.254402 -0.762598 3.226911 84 1 0 -2.251416 -2.854067 4.286609 85 1 0 -0.715428 -3.169695 3.436873 86 6 0 2.946716 0.576313 3.961821 87 6 0 3.195253 -0.945967 4.059997 88 1 0 3.840897 -1.171290 4.928080 89 1 0 2.243218 -1.490975 4.181786 90 1 0 3.691636 -1.321607 3.148284 91 6 0 4.293004 1.312830 3.791859 92 1 0 4.946283 1.118099 4.661573 93 1 0 4.814521 0.970841 2.880975 94 1 0 4.137186 2.402696 3.710932 95 6 0 2.238047 1.071829 5.241000 96 1 0 2.049446 2.158278 5.190002 97 1 0 1.269476 0.559799 5.375033 98 1 0 2.866242 0.868562 6.127097 99 8 0 -3.378783 1.239794 -0.379603 100 6 0 -3.983511 1.448461 -1.648555 101 1 0 -3.328591 2.093005 -2.270809 102 6 0 -3.557853 2.449213 0.350364 103 1 0 -2.768132 3.169304 0.065337 104 1 0 -3.444516 2.217235 1.418607 105 6 0 -5.304553 2.154183 -1.322480 106 1 0 -5.660220 2.781540 -2.155220 107 1 0 -6.084256 1.405745 -1.105085 108 6 0 -4.959572 2.968156 -0.046309 109 1 0 -4.936929 4.053136 -0.236477 110 1 0 -5.697821 2.787253 0.750810 111 1 0 -4.089284 0.468501 -2.132742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713529 0.0613280 0.0544694 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6630.5172796607 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6630.2556047665 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70974 LenP2D= 175232. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 0.002992 -0.002711 0.002031 Ang= 0.52 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 104713392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-14 for 5908. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 4895 1261. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-14 for 5908. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 4708 2406. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79204184 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70974 LenP2D= 175232. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000002019 0.000056536 0.000162315 2 1 -0.000047048 0.000159708 -0.000086443 3 8 0.000138821 -0.000053554 -0.000059166 4 3 -0.000090957 0.000085755 -0.000064964 5 8 0.000043535 0.000019426 -0.000077769 6 6 -0.000032492 -0.000184074 -0.000005678 7 8 0.000049562 -0.000084548 0.000092357 8 8 0.000131601 0.000036129 -0.000005107 9 6 -0.000003369 -0.000000922 -0.000018816 10 1 0.000005487 -0.000001319 -0.000001479 11 1 -0.000019926 0.000002413 -0.000023486 12 6 0.000008795 0.000043895 -0.000070627 13 1 -0.000006561 0.000005949 -0.000005968 14 1 -0.000033831 -0.000074202 0.000074325 15 6 0.000008651 -0.000018538 0.000021671 16 1 -0.000023967 0.000001071 -0.000002226 17 1 0.000001757 -0.000016211 -0.000003264 18 6 -0.000049337 0.000022719 0.000015160 19 1 -0.000014642 0.000010574 -0.000001971 20 1 0.000004692 -0.000016931 -0.000011723 21 6 -0.000002063 0.000007415 -0.000049985 22 6 -0.000234172 0.000127046 -0.000135348 23 6 0.000016537 0.000004489 0.000004078 24 1 0.000002173 0.000000189 0.000004455 25 1 -0.000039481 -0.000012946 0.000001522 26 6 0.000004872 0.000031398 0.000043217 27 6 -0.000005656 -0.000002319 0.000001728 28 1 0.000002625 -0.000000360 0.000001398 29 6 0.000003449 0.000001378 -0.000002306 30 1 0.000001481 0.000000630 0.000001613 31 1 0.000000935 0.000000226 0.000000646 32 6 0.000000263 0.000001434 -0.000000508 33 1 0.000000803 -0.000013106 -0.000007587 34 1 0.000002856 -0.000005364 0.000013582 35 6 0.000001180 0.000005364 0.000004170 36 1 -0.000000025 0.000001418 0.000000789 37 6 0.000003799 -0.000001592 -0.000004277 38 1 0.000001357 0.000002709 0.000001433 39 1 0.000001252 -0.000000904 -0.000000258 40 6 -0.000011816 -0.000016849 -0.000021817 41 1 0.000010388 -0.000020048 0.000013286 42 1 0.000000175 0.000021072 -0.000008111 43 6 -0.000002753 -0.000003634 -0.000009554 44 1 0.000006588 0.000000217 -0.000000927 45 1 0.000000833 0.000000658 -0.000000284 46 6 0.000001919 0.000005170 0.000012374 47 1 0.000002514 0.000000362 0.000002078 48 6 0.000013871 -0.000036586 0.000042939 49 1 -0.000009186 0.000015021 0.000008254 50 1 0.000001063 0.000024517 0.000009236 51 6 0.000005817 0.000009703 -0.000003900 52 1 -0.000002931 0.000001734 0.000006040 53 6 0.000000187 0.000011684 -0.000024171 54 6 -0.000004473 0.000002566 0.000002103 55 1 -0.000005156 0.000007466 0.000006123 56 1 0.000005824 -0.000006544 -0.000008766 57 6 -0.000005276 0.000002048 -0.000000647 58 1 -0.000001834 0.000002578 -0.000001110 59 1 -0.000000669 0.000001834 0.000000986 60 6 -0.000002380 -0.000001133 0.000000738 61 1 0.000000837 0.000000846 -0.000000861 62 6 -0.000001888 -0.000005152 0.000002514 63 1 -0.000000906 0.000001289 -0.000000432 64 1 -0.000001710 0.000000495 0.000000206 65 6 -0.000001184 0.000005677 -0.000001040 66 1 -0.000001419 0.000000965 0.000000346 67 1 -0.000001331 0.000001023 -0.000001492 68 6 -0.000002787 -0.000004533 -0.000020381 69 1 -0.000001661 -0.000000207 -0.000000145 70 1 0.000006971 0.000006500 0.000002824 71 6 0.000005394 -0.000000914 -0.000003482 72 1 -0.000003063 -0.000000260 0.000000874 73 1 -0.000026560 -0.000004520 0.000003650 74 6 0.000041364 -0.000009953 -0.000053834 75 6 -0.000010392 0.000004808 -0.000013807 76 6 -0.000018860 0.000003520 0.000024210 77 6 0.000001653 -0.000011096 -0.000003067 78 1 -0.000003503 0.000001292 -0.000000806 79 1 -0.000005571 -0.000000539 0.000007823 80 1 0.000000090 0.000003017 -0.000003644 81 1 0.000007917 -0.000000669 -0.000009155 82 1 -0.000014453 -0.000008240 -0.000025023 83 1 0.000142387 -0.000021933 0.000006089 84 1 0.000017646 0.000013678 -0.000004390 85 1 0.000009823 -0.000016898 0.000021038 86 6 0.000240170 -0.000254794 0.000140733 87 6 -0.000068811 -0.000091006 0.000000441 88 1 -0.000023033 -0.000000476 -0.000009219 89 1 -0.000143605 0.000015712 0.000017495 90 1 0.000008193 -0.000009431 -0.000023487 91 6 0.000064208 0.000014399 -0.000005857 92 1 0.000008217 0.000000806 0.000006095 93 1 0.000022987 0.000000123 0.000005514 94 1 0.000003717 0.000014601 -0.000009475 95 6 -0.000086272 0.000143718 -0.000012056 96 1 0.000016176 0.000013506 0.000011343 97 1 -0.000060147 0.000053520 -0.000022862 98 1 -0.000004902 -0.000009509 -0.000001588 99 8 0.000548694 -0.000526744 0.000379186 100 6 -0.000359439 0.000562956 0.000089808 101 1 -0.000043168 0.000029731 0.000002326 102 6 -0.000232475 -0.000014482 -0.000524358 103 1 0.000020329 0.000030216 0.000029117 104 1 0.000011957 0.000119164 -0.000023571 105 6 0.000003870 -0.000441184 -0.000178575 106 1 0.000082579 -0.000276883 -0.000055009 107 1 -0.000003935 0.000075168 -0.000007641 108 6 0.000007818 0.000195470 0.000415485 109 1 -0.000053622 -0.000052943 0.000241285 110 1 0.000064352 0.000190944 -0.000126270 111 1 0.000003705 0.000096408 -0.000097248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562956 RMS 0.000091150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893786 RMS 0.000068883 Search for a saddle point. Step number 39 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 28 31 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02083 -0.00002 0.00016 0.00044 0.00061 Eigenvalues --- 0.00085 0.00094 0.00167 0.00240 0.00266 Eigenvalues --- 0.00318 0.00380 0.00389 0.00415 0.00430 Eigenvalues --- 0.00450 0.00498 0.00537 0.00591 0.00635 Eigenvalues --- 0.00652 0.00767 0.00846 0.00882 0.00896 Eigenvalues --- 0.00908 0.00923 0.00941 0.00985 0.01019 Eigenvalues --- 0.01037 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01130 0.01291 0.01416 0.01506 0.01660 Eigenvalues --- 0.01961 0.02033 0.02078 0.02103 0.02129 Eigenvalues --- 0.02156 0.02161 0.02178 0.02283 0.02430 Eigenvalues --- 0.02552 0.02802 0.02905 0.03157 0.03158 Eigenvalues --- 0.03238 0.03312 0.03350 0.03424 0.03439 Eigenvalues --- 0.03585 0.03663 0.03698 0.03816 0.03836 Eigenvalues --- 0.03842 0.03846 0.03863 0.03868 0.03891 Eigenvalues --- 0.03924 0.03931 0.03966 0.03978 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04177 0.04203 0.04221 0.04368 0.04407 Eigenvalues --- 0.04449 0.04480 0.04503 0.04510 0.04519 Eigenvalues --- 0.04520 0.04549 0.04610 0.04616 0.04628 Eigenvalues --- 0.04630 0.04638 0.04654 0.04722 0.04926 Eigenvalues --- 0.05055 0.05079 0.05111 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05277 0.05326 0.05406 Eigenvalues --- 0.05442 0.05628 0.05633 0.05806 0.05840 Eigenvalues --- 0.05897 0.05986 0.05997 0.06008 0.06018 Eigenvalues --- 0.06062 0.06066 0.06094 0.06141 0.06209 Eigenvalues --- 0.06256 0.06269 0.06296 0.06395 0.06678 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07085 0.07097 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07652 0.07718 0.07723 0.07741 0.07752 Eigenvalues --- 0.07783 0.07877 0.07901 0.07968 0.07975 Eigenvalues --- 0.08006 0.08060 0.08094 0.08137 0.08148 Eigenvalues --- 0.08163 0.08233 0.08249 0.08289 0.08316 Eigenvalues --- 0.08396 0.08498 0.08678 0.08819 0.08931 Eigenvalues --- 0.09015 0.09025 0.09212 0.09301 0.09382 Eigenvalues --- 0.09398 0.09860 0.09900 0.10042 0.10089 Eigenvalues --- 0.10189 0.10291 0.10494 0.11240 0.11595 Eigenvalues --- 0.12125 0.12128 0.12288 0.12685 0.14077 Eigenvalues --- 0.14296 0.14864 0.14877 0.15503 0.16063 Eigenvalues --- 0.17058 0.17276 0.17367 0.17455 0.17595 Eigenvalues --- 0.17762 0.18293 0.18940 0.19601 0.20673 Eigenvalues --- 0.20796 0.20905 0.20959 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22670 0.22761 0.22883 0.23215 0.23297 Eigenvalues --- 0.24207 0.24358 0.24425 0.24477 0.24525 Eigenvalues --- 0.24564 0.24589 0.24651 0.24873 0.24941 Eigenvalues --- 0.26078 0.26801 0.26847 0.26903 0.26961 Eigenvalues --- 0.27123 0.27156 0.27611 0.27632 0.27784 Eigenvalues --- 0.27914 0.27995 0.28171 0.28227 0.28857 Eigenvalues --- 0.29248 0.29287 0.29828 0.30068 0.30302 Eigenvalues --- 0.30488 0.30743 0.30841 0.31201 0.31314 Eigenvalues --- 0.32022 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32544 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33028 Eigenvalues --- 0.33036 0.33052 0.33076 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33217 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33446 Eigenvalues --- 0.33487 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33812 0.33820 0.33867 Eigenvalues --- 0.33870 0.33909 0.33936 0.34011 0.34095 Eigenvalues --- 0.34312 0.34495 0.34722 0.34835 0.35106 Eigenvalues --- 0.35191 0.35341 0.35411 0.35660 0.51582 Eigenvalues --- 0.62415 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56334 0.55411 -0.12329 -0.12185 -0.12081 D75 D73 D66 D63 R6 1 -0.11664 0.11622 0.11469 0.11365 0.11257 RFO step: Lambda0=5.781743459D-08 Lambda=-1.21078750D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02553520 RMS(Int)= 0.00046518 Iteration 2 RMS(Cart)= 0.00072756 RMS(Int)= 0.00007247 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00007246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55008 -0.00000 0.00000 -0.00366 -0.00367 2.54641 R2 2.42806 -0.00029 0.00000 0.00026 0.00024 2.42830 R3 2.79357 -0.00010 0.00000 0.00077 0.00077 2.79434 R4 2.93657 0.00003 0.00000 -0.00041 -0.00041 2.93616 R5 2.66552 -0.00013 0.00000 0.00184 0.00184 2.66735 R6 3.68919 -0.00016 0.00000 -0.00000 0.00000 3.68919 R7 3.69379 -0.00010 0.00000 -0.00233 -0.00229 3.69150 R8 4.05552 -0.00003 0.00000 0.00013 0.00012 4.05563 R9 3.87970 -0.00001 0.00000 0.00196 0.00196 3.88166 R10 3.85854 0.00000 0.00000 0.00255 0.00255 3.86109 R11 2.39593 -0.00005 0.00000 -0.00052 -0.00052 2.39542 R12 4.35807 0.00001 0.00000 -0.00705 -0.00704 4.35104 R13 2.89603 0.00003 0.00000 -0.00009 -0.00009 2.89594 R14 2.12379 -0.00001 0.00000 -0.00017 -0.00017 2.12362 R15 2.69487 0.00004 0.00000 0.00239 0.00240 2.69728 R16 2.68867 -0.00001 0.00000 0.00092 0.00094 2.68962 R17 2.70706 0.00006 0.00000 -0.00014 -0.00013 2.70692 R18 2.72119 -0.00000 0.00000 -0.00054 -0.00053 2.72066 R19 2.09272 -0.00001 0.00000 -0.00045 -0.00045 2.09226 R20 2.07703 0.00002 0.00000 0.00044 0.00044 2.07747 R21 2.92956 0.00001 0.00000 -0.00002 -0.00007 2.92949 R22 2.09903 -0.00000 0.00000 0.00001 0.00001 2.09904 R23 2.07522 -0.00000 0.00000 0.00005 0.00004 2.07526 R24 2.88931 -0.00000 0.00000 -0.00184 -0.00181 2.88750 R25 2.07532 -0.00001 0.00000 -0.00007 -0.00007 2.07525 R26 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09590 R27 2.88083 0.00010 0.00000 0.00006 0.00006 2.88090 R28 2.08145 -0.00001 0.00000 -0.00018 -0.00018 2.08127 R29 2.08641 -0.00001 0.00000 0.00021 0.00021 2.08662 R30 2.90581 0.00006 0.00000 0.00060 0.00060 2.90641 R31 2.29712 -0.00013 0.00000 0.00003 0.00003 2.29715 R32 2.78280 -0.00011 0.00000 0.00000 0.00000 2.78280 R33 2.08926 -0.00000 0.00000 0.00004 0.00004 2.08930 R34 2.08392 0.00004 0.00000 0.00008 0.00008 2.08400 R35 2.92589 0.00001 0.00000 0.00007 0.00007 2.92595 R36 2.90663 -0.00001 0.00000 0.00005 0.00005 2.90668 R37 2.90930 0.00001 0.00000 -0.00011 -0.00011 2.90919 R38 2.91359 -0.00001 0.00000 0.00017 0.00017 2.91376 R39 2.08831 0.00000 0.00000 0.00001 0.00001 2.08833 R40 2.90853 0.00000 0.00000 0.00001 0.00001 2.90853 R41 2.90910 -0.00001 0.00000 -0.00004 -0.00004 2.90907 R42 2.08983 -0.00000 0.00000 0.00001 0.00001 2.08984 R43 2.09013 0.00000 0.00000 0.00001 0.00001 2.09014 R44 2.90847 0.00000 0.00000 -0.00000 -0.00000 2.90847 R45 2.08412 -0.00002 0.00000 -0.00004 -0.00004 2.08407 R46 2.08726 -0.00001 0.00000 0.00007 0.00007 2.08733 R47 2.90949 0.00000 0.00000 -0.00007 -0.00007 2.90942 R48 2.08781 -0.00000 0.00000 0.00001 0.00001 2.08781 R49 2.90960 -0.00000 0.00000 -0.00004 -0.00004 2.90956 R50 2.09021 -0.00000 0.00000 0.00001 0.00001 2.09022 R51 2.09035 -0.00000 0.00000 0.00001 0.00001 2.09036 R52 2.90912 -0.00000 0.00000 -0.00001 -0.00001 2.90911 R53 2.07973 -0.00001 0.00000 0.00016 0.00016 2.07988 R54 2.08438 0.00001 0.00000 0.00007 0.00007 2.08444 R55 2.90462 0.00000 0.00000 0.00016 0.00016 2.90478 R56 2.09039 -0.00000 0.00000 -0.00001 -0.00001 2.09038 R57 2.09030 -0.00000 0.00000 0.00001 0.00001 2.09031 R58 2.90854 0.00001 0.00000 0.00008 0.00008 2.90861 R59 2.08840 0.00000 0.00000 -0.00000 -0.00000 2.08839 R60 2.08443 -0.00002 0.00000 -0.00006 -0.00006 2.08436 R61 2.09044 -0.00000 0.00000 0.00008 0.00008 2.09053 R62 2.90670 0.00000 0.00000 0.00010 0.00010 2.90680 R63 2.91316 -0.00001 0.00000 -0.00009 -0.00009 2.91307 R64 2.08749 -0.00001 0.00000 -0.00003 -0.00003 2.08746 R65 2.91074 0.00000 0.00000 -0.00001 -0.00001 2.91074 R66 2.90856 -0.00001 0.00000 0.00000 0.00000 2.90856 R67 2.90836 -0.00000 0.00000 0.00005 0.00005 2.90841 R68 2.93367 -0.00000 0.00000 0.00009 0.00009 2.93376 R69 2.08451 -0.00001 0.00000 -0.00005 -0.00005 2.08446 R70 2.08507 -0.00001 0.00000 -0.00008 -0.00008 2.08499 R71 2.90706 -0.00001 0.00000 -0.00008 -0.00008 2.90698 R72 2.08984 -0.00000 0.00000 -0.00001 -0.00001 2.08983 R73 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 R74 2.91058 -0.00001 0.00000 -0.00006 -0.00006 2.91052 R75 2.08767 0.00000 0.00000 -0.00001 -0.00001 2.08766 R76 2.90835 -0.00000 0.00000 -0.00003 -0.00003 2.90832 R77 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 R78 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08984 R79 2.90879 0.00001 0.00000 0.00003 0.00003 2.90882 R80 2.08980 -0.00000 0.00000 -0.00001 -0.00001 2.08980 R81 2.08983 -0.00000 0.00000 -0.00001 -0.00001 2.08982 R82 2.90864 -0.00001 0.00000 -0.00004 -0.00004 2.90860 R83 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 R84 2.08681 -0.00000 0.00000 -0.00004 -0.00004 2.08677 R85 2.90773 0.00001 0.00000 -0.00000 -0.00000 2.90773 R86 2.08791 -0.00000 0.00000 -0.00001 -0.00001 2.08791 R87 2.90139 0.00006 0.00000 0.00030 0.00030 2.90168 R88 2.08361 0.00002 0.00000 -0.00002 -0.00002 2.08359 R89 2.08296 0.00012 0.00000 0.00002 0.00002 2.08298 R90 2.08610 -0.00000 0.00000 -0.00010 -0.00010 2.08601 R91 2.08292 0.00000 0.00000 0.00001 0.00001 2.08293 R92 2.92105 0.00000 0.00000 -0.00231 -0.00235 2.91871 R93 2.08322 0.00000 0.00000 0.00026 0.00026 2.08348 R94 2.08193 -0.00001 0.00000 0.00008 0.00008 2.08201 R95 2.08252 0.00000 0.00000 0.00009 0.00009 2.08260 R96 2.08355 0.00001 0.00000 0.00015 0.00015 2.08370 R97 2.92068 -0.00013 0.00000 0.00018 0.00018 2.92086 R98 2.91768 0.00007 0.00000 -0.00050 -0.00050 2.91717 R99 2.91780 0.00003 0.00000 0.00020 0.00020 2.91800 R100 2.08829 -0.00001 0.00000 0.00000 0.00000 2.08829 R101 2.08576 0.00012 0.00000 0.00032 0.00032 2.08608 R102 2.08618 -0.00002 0.00000 -0.00000 -0.00000 2.08617 R103 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08819 R104 2.08611 0.00002 0.00000 0.00003 0.00003 2.08615 R105 2.08610 -0.00002 0.00000 -0.00002 -0.00002 2.08609 R106 2.08602 -0.00002 0.00000 -0.00016 -0.00016 2.08586 R107 2.08579 0.00008 0.00000 0.00014 0.00014 2.08592 R108 2.08822 -0.00000 0.00000 -0.00001 -0.00001 2.08821 R109 2.68546 0.00014 0.00000 0.00023 0.00035 2.68581 R110 2.69086 0.00005 0.00000 -0.00134 -0.00116 2.68970 R111 2.09713 -0.00004 0.00000 -0.00053 -0.00053 2.09660 R112 2.89660 0.00009 0.00000 0.00541 0.00540 2.90200 R113 2.07521 0.00004 0.00000 -0.00021 -0.00021 2.07501 R114 2.09020 -0.00000 0.00000 0.00100 0.00100 2.09121 R115 2.07681 0.00005 0.00000 -0.00044 -0.00044 2.07637 R116 2.92234 -0.00001 0.00000 -0.00479 -0.00487 2.91748 R117 2.08173 0.00009 0.00000 0.00013 0.00013 2.08186 R118 2.08329 0.00006 0.00000 -0.00022 -0.00022 2.08307 R119 2.93375 -0.00041 0.00000 -0.00001 -0.00021 2.93354 R120 2.08201 0.00009 0.00000 0.00007 0.00007 2.08208 R121 2.08139 0.00010 0.00000 0.00055 0.00055 2.08194 A1 1.85947 0.00007 0.00000 0.00064 0.00062 1.86010 A2 1.69024 0.00011 0.00000 0.00048 0.00047 1.69072 A3 1.77780 -0.00019 0.00000 0.00134 0.00134 1.77914 A4 2.03625 -0.00059 0.00000 -0.00332 -0.00332 2.03293 A5 2.03402 0.00022 0.00000 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1.91452 A43 1.93820 -0.00001 0.00000 -0.00033 -0.00033 1.93787 A44 2.00454 -0.00000 0.00000 0.00106 0.00110 2.00563 A45 2.17173 -0.00001 0.00000 0.00309 0.00299 2.17472 A46 1.87325 -0.00001 0.00000 -0.00027 -0.00027 1.87298 A47 1.91177 -0.00001 0.00000 0.00008 0.00008 1.91185 A48 1.82808 0.00003 0.00000 0.00008 0.00009 1.82817 A49 1.92448 -0.00001 0.00000 0.00002 0.00002 1.92451 A50 1.97450 -0.00000 0.00000 0.00010 0.00010 1.97460 A51 1.94718 0.00000 0.00000 -0.00003 -0.00003 1.94715 A52 1.87381 0.00002 0.00000 -0.00055 -0.00056 1.87325 A53 1.90553 -0.00001 0.00000 0.00020 0.00020 1.90574 A54 1.85807 -0.00001 0.00000 0.00031 0.00032 1.85839 A55 1.89615 -0.00000 0.00000 0.00016 0.00016 1.89631 A56 1.96589 -0.00002 0.00000 0.00031 0.00031 1.96620 A57 1.96142 0.00002 0.00000 -0.00044 -0.00044 1.96098 A58 1.87404 0.00000 0.00000 0.00027 0.00027 1.87431 A59 1.91070 -0.00000 0.00000 0.00006 0.00006 1.91076 A60 1.92142 -0.00000 0.00000 -0.00004 -0.00004 1.92139 A61 1.89868 0.00001 0.00000 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-1.04378 0.00003 0.00000 0.00273 0.00272 -1.04106 D386 1.05270 0.00003 0.00000 0.00293 0.00292 1.05563 D387 -1.05665 -0.00003 0.00000 0.00139 0.00140 -1.05525 D388 1.03664 -0.00004 0.00000 0.00129 0.00130 1.03794 D389 3.13313 -0.00003 0.00000 0.00150 0.00151 3.13463 D390 1.04833 0.00001 0.00000 0.00056 0.00056 1.04889 D391 -3.14156 0.00000 0.00000 0.00046 0.00046 -3.14110 D392 -1.04508 0.00001 0.00000 0.00067 0.00067 -1.04441 D393 -1.05844 -0.00008 0.00000 -0.00025 -0.00025 -1.05868 D394 1.03801 -0.00007 0.00000 0.00024 0.00025 1.03826 D395 3.13148 -0.00007 0.00000 0.00008 0.00008 3.13156 D396 -3.13979 0.00005 0.00000 0.00365 0.00366 -3.13614 D397 -1.04334 0.00006 0.00000 0.00414 0.00415 -1.03919 D398 1.05012 0.00006 0.00000 0.00397 0.00398 1.05411 D399 1.03883 0.00003 0.00000 0.00316 0.00315 1.04198 D400 3.13528 0.00003 0.00000 0.00365 0.00364 3.13892 D401 -1.05444 0.00003 0.00000 0.00348 0.00347 -1.05096 D402 -1.58462 -0.00002 0.00000 -0.02435 -0.02462 -1.60924 D403 2.62244 0.00011 0.00000 -0.02515 -0.02539 2.59705 D404 0.48512 -0.00000 0.00000 -0.02722 -0.02738 0.45774 D405 1.31919 0.00006 0.00000 0.02562 0.02575 1.34494 D406 -0.75694 0.00020 0.00000 0.02482 0.02498 -0.73196 D407 -2.89426 0.00008 0.00000 0.02275 0.02299 -2.87127 D408 1.47401 0.00003 0.00000 0.07123 0.07102 1.54503 D409 -0.57773 0.00002 0.00000 0.07030 0.07003 -0.50770 D410 -2.71916 -0.00007 0.00000 0.07061 0.07021 -2.64895 D411 -1.44418 -0.00007 0.00000 0.02101 0.02110 -1.42308 D412 2.78727 -0.00008 0.00000 0.02008 0.02011 2.80738 D413 0.64584 -0.00016 0.00000 0.02038 0.02029 0.66613 D414 2.68011 -0.00020 0.00000 -0.06429 -0.06433 2.61578 D415 -1.50757 -0.00010 0.00000 -0.06513 -0.06505 -1.57262 D416 0.54797 -0.00017 0.00000 -0.05882 -0.05879 0.48917 D417 0.62274 -0.00007 0.00000 -0.06449 -0.06451 0.55822 D418 2.71823 0.00003 0.00000 -0.06533 -0.06523 2.65301 D419 -1.50941 -0.00005 0.00000 -0.05902 -0.05897 -1.56838 D420 -1.55140 -0.00012 0.00000 -0.06220 -0.06232 -1.61372 D421 0.54410 -0.00002 0.00000 -0.06304 -0.06303 0.48106 D422 2.59964 -0.00010 0.00000 -0.05674 -0.05678 2.54286 D423 -0.27138 0.00006 0.00000 -0.05508 -0.05517 -0.32655 D424 -2.37749 0.00012 0.00000 -0.06031 -0.06026 -2.43775 D425 1.81608 0.00005 0.00000 -0.06105 -0.06114 1.75494 D426 1.79629 -0.00004 0.00000 -0.05645 -0.05657 1.73972 D427 -0.30981 0.00002 0.00000 -0.06168 -0.06166 -0.37148 D428 -2.39943 -0.00006 0.00000 -0.06243 -0.06255 -2.46197 D429 -2.33714 0.00005 0.00000 -0.05372 -0.05379 -2.39092 D430 1.83994 0.00011 0.00000 -0.05896 -0.05887 1.78107 D431 -0.24967 0.00004 0.00000 -0.05970 -0.05976 -0.30943 D432 -0.16316 0.00005 0.00000 0.06728 0.06736 -0.09580 D433 1.92622 0.00012 0.00000 0.07441 0.07435 2.00057 D434 -2.25570 0.00013 0.00000 0.07645 0.07654 -2.17916 D435 -2.28439 -0.00004 0.00000 0.07320 0.07332 -2.21107 D436 -0.19500 0.00003 0.00000 0.08033 0.08032 -0.11469 D437 1.90626 0.00004 0.00000 0.08237 0.08251 1.98876 D438 1.88329 -0.00005 0.00000 0.07623 0.07621 1.95950 D439 -2.31052 0.00002 0.00000 0.08336 0.08321 -2.22730 D440 -0.20925 0.00004 0.00000 0.08540 0.08540 -0.12385 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.230551 0.001800 NO RMS Displacement 0.025600 0.001200 NO Predicted change in Energy=-7.315455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.466045 1.139551 0.662591 2 1 0 0.882080 0.022631 0.033967 3 8 0 -0.789257 0.986042 0.890370 4 3 0 -2.111422 -0.263364 0.181790 5 8 0 -0.659633 -1.337688 -0.562616 6 6 0 0.531055 -1.334922 -0.127803 7 8 0 -3.521418 -1.537377 -0.815583 8 8 0 -2.698829 -1.021529 1.998219 9 6 0 -4.827357 -1.757401 -0.283226 10 1 0 -5.572424 -1.194841 -0.878410 11 1 0 -4.826444 -1.364431 0.743488 12 6 0 -3.204628 -2.613670 -1.691353 13 1 0 -3.682907 -2.451497 -2.680672 14 1 0 -2.112378 -2.621102 -1.805094 15 6 0 -2.340975 -0.289005 3.176031 16 1 0 -2.078994 0.729676 2.860362 17 1 0 -3.202446 -0.265267 3.874178 18 6 0 -2.303972 -2.399397 2.133641 19 1 0 -1.664677 -2.643785 1.270755 20 1 0 -3.202971 -3.039618 2.099627 21 6 0 1.366190 1.030829 1.830701 22 6 0 2.059643 0.840824 2.810853 23 6 0 0.527713 3.617114 0.283717 24 1 0 1.125522 3.746883 1.204670 25 1 0 -0.535394 3.626568 0.576787 26 6 0 0.856204 2.245955 -0.356123 27 6 0 0.825098 4.757884 -0.704265 28 1 0 0.581816 5.725459 -0.229031 29 6 0 2.316395 4.728335 -1.083842 30 1 0 2.938753 4.878904 -0.182174 31 1 0 2.548363 5.553678 -1.782671 32 6 0 2.346876 2.237995 -0.740601 33 1 0 2.610881 1.269336 -1.196961 34 1 0 2.969447 2.348422 0.165091 35 6 0 2.651809 3.374152 -1.733840 36 1 0 3.723418 3.346175 -2.001242 37 6 0 1.797841 3.188403 -3.001447 38 1 0 2.025559 3.986410 -3.732736 39 1 0 2.043734 2.223862 -3.483954 40 6 0 0.002060 2.089055 -1.630196 41 1 0 -1.061917 2.092535 -1.348556 42 1 0 0.206493 1.108426 -2.092007 43 6 0 -0.029993 4.573906 -1.971056 44 1 0 -1.104259 4.608374 -1.709512 45 1 0 0.160661 5.400107 -2.681411 46 6 0 0.305637 3.221334 -2.624473 47 1 0 -0.309954 3.085857 -3.532221 48 6 0 3.044162 -1.623902 -0.315349 49 1 0 3.209559 -0.534939 -0.256959 50 1 0 3.048647 -2.002154 0.724227 51 6 0 4.173145 -2.286780 -1.122868 52 1 0 5.145088 -2.055752 -0.651515 53 6 0 1.676547 -1.914973 -0.964365 54 6 0 1.673041 -1.400263 -2.414805 55 1 0 1.807616 -0.305467 -2.420285 56 1 0 0.691206 -1.607160 -2.873639 57 6 0 4.155615 -1.743738 -2.564155 58 1 0 4.979085 -2.194033 -3.149070 59 1 0 4.320526 -0.650026 -2.557344 60 6 0 2.800754 -2.066028 -3.221909 61 1 0 2.789175 -1.677038 -4.255838 62 6 0 2.588107 -3.590168 -3.240615 63 1 0 1.623699 -3.830739 -3.725208 64 1 0 3.383062 -4.078603 -3.834322 65 6 0 3.958621 -3.810728 -1.145839 66 1 0 3.986366 -4.211433 -0.115490 67 1 0 4.773766 -4.301832 -1.709167 68 6 0 1.474464 -3.453930 -0.995414 69 1 0 1.457552 -3.845013 0.039437 70 1 0 0.492377 -3.679879 -1.446927 71 6 0 2.601063 -4.127596 -1.798259 72 1 0 2.438467 -5.220405 -1.806854 73 1 0 0.682211 -1.547615 0.965253 74 6 0 -1.162393 -1.054959 3.766262 75 6 0 -1.557668 -2.509629 3.473916 76 6 0 -5.082119 -3.284407 -0.364039 77 6 0 -3.787686 -3.842587 -0.995230 78 1 0 -5.955631 -3.498429 -1.001800 79 1 0 -5.280956 -3.723242 0.626793 80 1 0 -3.972192 -4.680665 -1.686701 81 1 0 -3.090134 -4.188490 -0.214462 82 1 0 -1.010348 -0.852423 4.839372 83 1 0 -0.243973 -0.778486 3.223071 84 1 0 -2.229807 -2.890090 4.262587 85 1 0 -0.691247 -3.188106 3.411379 86 6 0 2.892385 0.562664 3.993097 87 6 0 3.109973 -0.964264 4.094001 88 1 0 3.732888 -1.203232 4.974949 89 1 0 2.144800 -1.490416 4.195066 90 1 0 3.617719 -1.348448 3.192162 91 6 0 4.254354 1.274136 3.845241 92 1 0 4.890454 1.065639 4.724436 93 1 0 4.783412 0.924118 2.941764 94 1 0 4.120148 2.366866 3.764331 95 6 0 2.172340 1.068947 5.261788 96 1 0 2.001428 2.158126 5.208581 97 1 0 1.194140 0.571713 5.381409 98 1 0 2.784225 0.855932 6.156955 99 8 0 -3.366523 1.238744 -0.403922 100 6 0 -4.008512 1.439389 -1.655959 101 1 0 -3.371198 2.081504 -2.298185 102 6 0 -3.554439 2.437469 0.340128 103 1 0 -2.803097 3.186266 0.024862 104 1 0 -3.387043 2.204875 1.400866 105 6 0 -5.326574 2.145442 -1.305959 106 1 0 -5.664186 2.813439 -2.114341 107 1 0 -6.119633 1.400573 -1.128971 108 6 0 -4.987258 2.904568 0.004926 109 1 0 -5.028529 3.998304 -0.121459 110 1 0 -5.690364 2.634928 0.809108 111 1 0 -4.123075 0.456001 -2.130858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0712770 0.0613592 0.0545917 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6631.8028898311 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6631.5411119225 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70979 LenP2D= 175273. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002505 0.002526 -0.002212 Ang= -0.48 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105601467. Iteration 1 A*A^-1 deviation from unit magnitude is 1.72D-14 for 5929. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 5931 4003. Iteration 1 A^-1*A deviation from unit magnitude is 1.72D-14 for 5929. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 5930 5137. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -1945.79209154 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70979 LenP2D= 175273. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000001595 -0.000021538 -0.000031035 2 1 0.000016249 0.000002053 0.000014027 3 8 0.000019404 0.000023049 0.000039674 4 3 -0.000023102 -0.000003453 -0.000022069 5 8 -0.000038625 0.000004792 0.000020881 6 6 0.000035942 0.000001270 0.000001737 7 8 -0.000022111 0.000023058 -0.000012732 8 8 0.000021393 -0.000010212 -0.000006365 9 6 -0.000008839 0.000019518 -0.000003835 10 1 0.000003452 0.000004987 0.000013998 11 1 -0.000019938 -0.000019401 0.000023303 12 6 0.000017010 -0.000018865 0.000013680 13 1 0.000005462 0.000000436 0.000000080 14 1 0.000009236 0.000007088 -0.000026623 15 6 -0.000025845 -0.000021667 0.000003008 16 1 -0.000018820 0.000006305 -0.000002474 17 1 0.000003516 0.000000520 -0.000001827 18 6 0.000015909 -0.000004078 -0.000000094 19 1 -0.000009556 0.000005992 -0.000001773 20 1 -0.000007713 0.000001187 -0.000003818 21 6 0.000002117 0.000002001 0.000000575 22 6 -0.000000316 -0.000087832 -0.000036708 23 6 -0.000003517 -0.000002008 0.000000019 24 1 0.000002069 0.000000646 0.000000174 25 1 0.000009751 -0.000002213 0.000002074 26 6 -0.000012733 -0.000008484 -0.000010720 27 6 0.000002817 -0.000000858 0.000001315 28 1 0.000001308 0.000000286 0.000000817 29 6 0.000000742 0.000000511 0.000000785 30 1 0.000001288 0.000000501 0.000000410 31 1 0.000001530 0.000000965 0.000000724 32 6 0.000001397 -0.000003054 0.000002079 33 1 -0.000000451 -0.000000178 0.000000699 34 1 -0.000000329 0.000002667 0.000001039 35 6 -0.000000372 0.000000568 0.000000035 36 1 0.000001189 0.000001591 -0.000000165 37 6 0.000001136 0.000001125 0.000000434 38 1 0.000001277 0.000001194 0.000000361 39 1 0.000001337 0.000001030 0.000000639 40 6 0.000003594 0.000002848 0.000003648 41 1 -0.000008349 0.000005350 0.000002888 42 1 -0.000001837 -0.000011054 0.000006784 43 6 0.000002671 -0.000000205 0.000002456 44 1 0.000001146 -0.000000033 0.000001157 45 1 0.000001643 0.000000171 0.000000741 46 6 -0.000000176 -0.000001372 -0.000001300 47 1 0.000001450 0.000000895 0.000000128 48 6 -0.000005291 -0.000002516 -0.000004961 49 1 -0.000000042 0.000005729 -0.000000682 50 1 -0.000003849 0.000000750 -0.000008796 51 6 -0.000001679 -0.000000875 -0.000003164 52 1 0.000000004 0.000000535 -0.000004061 53 6 -0.000000726 0.000006706 0.000001620 54 6 0.000000542 0.000000769 0.000002977 55 1 0.000003446 0.000000761 -0.000000943 56 1 0.000001478 -0.000003059 -0.000001058 57 6 0.000000021 0.000001009 -0.000001178 58 1 0.000000465 0.000001919 -0.000001607 59 1 0.000000171 0.000001460 -0.000000746 60 6 -0.000000847 0.000001272 0.000000080 61 1 0.000000291 0.000001422 -0.000000556 62 6 0.000000112 0.000002479 -0.000002110 63 1 -0.000000279 0.000000941 -0.000000957 64 1 -0.000000141 0.000001698 -0.000001166 65 6 0.000000047 0.000000921 -0.000001170 66 1 -0.000000836 0.000001001 -0.000001501 67 1 -0.000000370 0.000001486 -0.000001634 68 6 0.000000428 0.000002052 0.000003326 69 1 -0.000000218 0.000000350 -0.000000581 70 1 0.000000449 0.000000544 -0.000000527 71 6 -0.000001740 0.000000704 -0.000000588 72 1 -0.000000156 0.000001209 -0.000001459 73 1 0.000004125 0.000018613 -0.000005503 74 6 0.000013972 0.000006758 0.000002771 75 6 -0.000015896 0.000001472 -0.000005164 76 6 0.000010989 -0.000015171 0.000001355 77 6 -0.000011225 0.000012744 0.000006965 78 1 -0.000005794 0.000009528 -0.000011484 79 1 0.000023421 -0.000018827 -0.000014130 80 1 -0.000013956 -0.000011862 0.000013215 81 1 -0.000006146 0.000011848 0.000005979 82 1 -0.000004030 0.000005500 -0.000006362 83 1 -0.000030817 0.000002956 0.000005457 84 1 0.000006364 0.000007032 0.000000011 85 1 0.000001000 -0.000009103 0.000005442 86 6 0.000037837 0.000058771 0.000048506 87 6 -0.000065743 0.000018991 -0.000060951 88 1 0.000002658 -0.000005052 -0.000001787 89 1 0.000050598 -0.000004495 0.000000969 90 1 -0.000003376 -0.000009776 0.000007249 91 6 0.000029810 -0.000001367 0.000025766 92 1 0.000002968 -0.000003179 0.000003732 93 1 0.000005272 -0.000001484 -0.000001555 94 1 0.000002431 -0.000002776 0.000000153 95 6 -0.000055295 0.000080884 0.000008019 96 1 -0.000011827 -0.000047787 0.000014465 97 1 0.000022553 -0.000015613 0.000003489 98 1 -0.000007564 0.000002071 -0.000003747 99 8 -0.000048298 0.000123269 -0.000051246 100 6 0.000095460 -0.000160562 -0.000037405 101 1 0.000008292 0.000000490 0.000025844 102 6 0.000013579 0.000021680 0.000099825 103 1 -0.000014313 -0.000003451 0.000024773 104 1 0.000011756 -0.000050022 -0.000004542 105 6 -0.000008760 0.000169881 0.000001748 106 1 0.000018032 0.000043335 0.000015234 107 1 -0.000026852 -0.000042574 0.000030744 108 6 0.000021341 -0.000117393 -0.000070979 109 1 -0.000017628 0.000010624 -0.000088862 110 1 -0.000002896 -0.000008219 0.000039418 111 1 -0.000008324 -0.000013095 0.000005192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169881 RMS 0.000024527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096889 RMS 0.000013125 Search for a saddle point. Step number 40 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 27 28 29 31 32 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02087 0.00016 0.00024 0.00034 0.00057 Eigenvalues --- 0.00082 0.00094 0.00163 0.00240 0.00265 Eigenvalues --- 0.00319 0.00382 0.00389 0.00415 0.00429 Eigenvalues --- 0.00446 0.00497 0.00536 0.00595 0.00646 Eigenvalues --- 0.00657 0.00767 0.00846 0.00882 0.00896 Eigenvalues --- 0.00908 0.00924 0.00941 0.00985 0.01019 Eigenvalues --- 0.01038 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01129 0.01292 0.01416 0.01506 0.01661 Eigenvalues --- 0.01961 0.02034 0.02079 0.02103 0.02129 Eigenvalues --- 0.02158 0.02161 0.02178 0.02283 0.02429 Eigenvalues --- 0.02552 0.02802 0.02906 0.03157 0.03158 Eigenvalues --- 0.03239 0.03313 0.03350 0.03426 0.03439 Eigenvalues --- 0.03599 0.03660 0.03697 0.03815 0.03836 Eigenvalues --- 0.03842 0.03846 0.03863 0.03868 0.03892 Eigenvalues --- 0.03925 0.03933 0.03966 0.03977 0.03980 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04177 0.04204 0.04221 0.04368 0.04408 Eigenvalues --- 0.04450 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04520 0.04550 0.04610 0.04616 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04723 0.04926 Eigenvalues --- 0.05055 0.05079 0.05111 0.05137 0.05164 Eigenvalues --- 0.05177 0.05232 0.05277 0.05328 0.05408 Eigenvalues --- 0.05445 0.05629 0.05634 0.05808 0.05842 Eigenvalues --- 0.05897 0.05987 0.05997 0.06009 0.06018 Eigenvalues --- 0.06062 0.06067 0.06094 0.06140 0.06209 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07085 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07654 0.07718 0.07723 0.07741 0.07753 Eigenvalues --- 0.07789 0.07877 0.07906 0.07969 0.07975 Eigenvalues --- 0.08004 0.08066 0.08095 0.08137 0.08148 Eigenvalues --- 0.08163 0.08233 0.08253 0.08290 0.08318 Eigenvalues --- 0.08398 0.08496 0.08676 0.08812 0.08930 Eigenvalues --- 0.09018 0.09025 0.09200 0.09302 0.09382 Eigenvalues --- 0.09398 0.09859 0.09898 0.10038 0.10090 Eigenvalues --- 0.10188 0.10290 0.10485 0.11235 0.11588 Eigenvalues --- 0.12125 0.12128 0.12294 0.12685 0.14070 Eigenvalues --- 0.14296 0.14864 0.14877 0.15503 0.16052 Eigenvalues --- 0.17057 0.17272 0.17367 0.17455 0.17595 Eigenvalues --- 0.17756 0.18291 0.18936 0.19600 0.20673 Eigenvalues --- 0.20796 0.20929 0.20981 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22670 0.22762 0.22925 0.23211 0.23291 Eigenvalues --- 0.24207 0.24358 0.24453 0.24477 0.24526 Eigenvalues --- 0.24570 0.24589 0.24651 0.24863 0.24937 Eigenvalues --- 0.26079 0.26800 0.26847 0.26902 0.26959 Eigenvalues --- 0.27123 0.27156 0.27612 0.27632 0.27782 Eigenvalues --- 0.27914 0.27993 0.28162 0.28225 0.28856 Eigenvalues --- 0.29242 0.29371 0.29828 0.30082 0.30302 Eigenvalues --- 0.30489 0.30744 0.30839 0.31208 0.31332 Eigenvalues --- 0.32023 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32518 0.32543 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33029 Eigenvalues --- 0.33036 0.33055 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33220 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33447 Eigenvalues --- 0.33486 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33813 0.33819 0.33870 Eigenvalues --- 0.33876 0.33914 0.33936 0.34011 0.34096 Eigenvalues --- 0.34311 0.34495 0.34721 0.34835 0.35105 Eigenvalues --- 0.35193 0.35337 0.35411 0.35675 0.51579 Eigenvalues --- 0.62414 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56345 0.55417 -0.12353 -0.12173 -0.12086 D75 D73 D66 D63 R6 1 -0.11668 0.11620 0.11464 0.11376 0.11235 RFO step: Lambda0=5.158591387D-09 Lambda=-2.05455454D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01201744 RMS(Int)= 0.00017340 Iteration 2 RMS(Cart)= 0.00022878 RMS(Int)= 0.00002489 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54641 0.00002 0.00000 -0.00020 -0.00020 2.54621 R2 2.42830 0.00001 0.00000 0.00003 0.00003 2.42834 R3 2.79434 0.00000 0.00000 0.00002 0.00002 2.79436 R4 2.93616 0.00002 0.00000 0.00004 0.00004 2.93619 R5 2.66735 0.00003 0.00000 0.00110 0.00110 2.66846 R6 3.68919 0.00002 0.00000 -0.00075 -0.00075 3.68844 R7 3.69150 0.00003 0.00000 0.00113 0.00113 3.69263 R8 4.05563 0.00003 0.00000 -0.00418 -0.00419 4.05144 R9 3.88166 0.00002 0.00000 0.00045 0.00045 3.88212 R10 3.86109 -0.00002 0.00000 -0.00264 -0.00264 3.85845 R11 2.39542 0.00004 0.00000 0.00004 0.00004 2.39545 R12 4.35104 -0.00001 0.00000 0.00540 0.00541 4.35645 R13 2.89594 -0.00001 0.00000 -0.00012 -0.00012 2.89582 R14 2.12362 0.00001 0.00000 0.00001 0.00001 2.12363 R15 2.69728 -0.00000 0.00000 -0.00174 -0.00174 2.69554 R16 2.68962 0.00001 0.00000 -0.00061 -0.00060 2.68902 R17 2.70692 -0.00001 0.00000 -0.00039 -0.00039 2.70654 R18 2.72066 0.00001 0.00000 0.00012 0.00012 2.72078 R19 2.09226 0.00000 0.00000 0.00037 0.00037 2.09264 R20 2.07747 -0.00002 0.00000 -0.00025 -0.00025 2.07721 R21 2.92949 -0.00002 0.00000 -0.00002 -0.00005 2.92944 R22 2.09904 -0.00000 0.00000 -0.00006 -0.00006 2.09898 R23 2.07526 -0.00000 0.00000 -0.00006 -0.00005 2.07521 R24 2.88750 0.00001 0.00000 0.00133 0.00136 2.88886 R25 2.07525 -0.00001 0.00000 -0.00000 -0.00000 2.07525 R26 2.09590 -0.00000 0.00000 0.00006 0.00006 2.09596 R27 2.88090 0.00000 0.00000 0.00004 0.00004 2.88093 R28 2.08127 -0.00001 0.00000 -0.00009 -0.00009 2.08119 R29 2.08662 0.00001 0.00000 -0.00007 -0.00007 2.08655 R30 2.90641 -0.00001 0.00000 0.00033 0.00033 2.90674 R31 2.29715 -0.00000 0.00000 -0.00001 -0.00001 2.29714 R32 2.78280 -0.00002 0.00000 -0.00005 -0.00005 2.78275 R33 2.08930 0.00000 0.00000 0.00003 0.00003 2.08933 R34 2.08400 -0.00001 0.00000 -0.00004 -0.00004 2.08396 R35 2.92595 0.00000 0.00000 -0.00004 -0.00004 2.92592 R36 2.90668 0.00000 0.00000 0.00002 0.00002 2.90670 R37 2.90919 -0.00000 0.00000 0.00004 0.00004 2.90923 R38 2.91376 0.00001 0.00000 0.00006 0.00006 2.91383 R39 2.08833 -0.00000 0.00000 0.00001 0.00001 2.08833 R40 2.90853 -0.00000 0.00000 0.00001 0.00001 2.90854 R41 2.90907 0.00000 0.00000 -0.00001 -0.00001 2.90906 R42 2.08984 -0.00000 0.00000 0.00001 0.00001 2.08985 R43 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09015 R44 2.90847 -0.00000 0.00000 0.00002 0.00002 2.90848 R45 2.08407 -0.00000 0.00000 0.00007 0.00007 2.08414 R46 2.08733 -0.00000 0.00000 -0.00002 -0.00002 2.08731 R47 2.90942 0.00000 0.00000 -0.00001 -0.00001 2.90941 R48 2.08781 -0.00000 0.00000 0.00001 0.00001 2.08782 R49 2.90956 0.00000 0.00000 -0.00001 -0.00001 2.90955 R50 2.09022 -0.00000 0.00000 0.00001 0.00001 2.09023 R51 2.09036 0.00000 0.00000 0.00000 0.00000 2.09037 R52 2.90911 -0.00000 0.00000 -0.00001 -0.00001 2.90911 R53 2.07988 0.00001 0.00000 -0.00003 -0.00003 2.07985 R54 2.08444 -0.00001 0.00000 -0.00003 -0.00003 2.08442 R55 2.90478 -0.00000 0.00000 0.00004 0.00004 2.90482 R56 2.09038 0.00000 0.00000 0.00002 0.00002 2.09040 R57 2.09031 -0.00000 0.00000 0.00001 0.00001 2.09032 R58 2.90861 -0.00000 0.00000 -0.00002 -0.00002 2.90860 R59 2.08839 -0.00000 0.00000 0.00001 0.00001 2.08840 R60 2.08436 -0.00000 0.00000 0.00001 0.00001 2.08437 R61 2.09053 0.00001 0.00000 0.00000 0.00000 2.09053 R62 2.90680 -0.00000 0.00000 -0.00006 -0.00006 2.90674 R63 2.91307 -0.00001 0.00000 -0.00001 -0.00001 2.91306 R64 2.08746 0.00000 0.00000 0.00001 0.00001 2.08747 R65 2.91074 0.00000 0.00000 0.00001 0.00001 2.91075 R66 2.90856 0.00000 0.00000 0.00000 0.00000 2.90856 R67 2.90841 0.00000 0.00000 -0.00003 -0.00003 2.90838 R68 2.93376 0.00000 0.00000 -0.00000 -0.00000 2.93376 R69 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 R70 2.08499 -0.00000 0.00000 0.00000 0.00000 2.08499 R71 2.90698 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2.08284 R90 2.08601 -0.00000 0.00000 -0.00003 -0.00003 2.08597 R91 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08292 R92 2.91871 -0.00001 0.00000 0.00195 0.00193 2.92064 R93 2.08348 -0.00000 0.00000 -0.00022 -0.00022 2.08326 R94 2.08201 0.00000 0.00000 -0.00011 -0.00011 2.08190 R95 2.08260 0.00000 0.00000 -0.00008 -0.00008 2.08252 R96 2.08370 -0.00000 0.00000 -0.00011 -0.00011 2.08358 R97 2.92086 -0.00000 0.00000 -0.00012 -0.00012 2.92074 R98 2.91717 0.00004 0.00000 0.00016 0.00016 2.91733 R99 2.91800 -0.00000 0.00000 0.00009 0.00009 2.91809 R100 2.08829 0.00000 0.00000 0.00001 0.00001 2.08830 R101 2.08608 -0.00005 0.00000 -0.00021 -0.00021 2.08588 R102 2.08617 0.00000 0.00000 0.00003 0.00003 2.08620 R103 2.08819 -0.00000 0.00000 -0.00001 -0.00001 2.08819 R104 2.08615 0.00000 0.00000 0.00001 0.00001 2.08615 R105 2.08609 0.00000 0.00000 0.00002 0.00002 2.08610 R106 2.08586 0.00005 0.00000 0.00020 0.00020 2.08606 R107 2.08592 -0.00003 0.00000 -0.00010 -0.00010 2.08582 R108 2.08821 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0.00015 1.91467 A43 1.93787 0.00000 0.00000 0.00013 0.00013 1.93800 A44 2.00563 0.00000 0.00000 -0.00048 -0.00045 2.00519 A45 2.17472 0.00001 0.00000 -0.00176 -0.00178 2.17294 A46 1.87298 0.00000 0.00000 0.00014 0.00014 1.87313 A47 1.91185 0.00001 0.00000 0.00028 0.00028 1.91213 A48 1.82817 -0.00002 0.00000 -0.00014 -0.00014 1.82803 A49 1.92451 -0.00001 0.00000 -0.00022 -0.00022 1.92429 A50 1.97460 0.00001 0.00000 -0.00014 -0.00014 1.97446 A51 1.94715 0.00000 0.00000 0.00010 0.00010 1.94725 A52 1.87325 -0.00001 0.00000 -0.00015 -0.00015 1.87311 A53 1.90574 0.00000 0.00000 0.00013 0.00013 1.90587 A54 1.85839 0.00000 0.00000 0.00022 0.00022 1.85861 A55 1.89631 -0.00000 0.00000 0.00000 0.00000 1.89632 A56 1.96620 0.00000 0.00000 0.00020 0.00020 1.96640 A57 1.96098 -0.00001 0.00000 -0.00039 -0.00039 1.96059 A58 1.87431 -0.00000 0.00000 0.00012 0.00012 1.87443 A59 1.91076 -0.00000 0.00000 -0.00002 -0.00002 1.91073 A60 1.92139 0.00000 0.00000 -0.00002 -0.00002 1.92136 A61 1.89856 0.00000 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-0.00119 -0.00119 3.13324 D384 -3.13426 -0.00003 0.00000 -0.00088 -0.00088 -3.13514 D385 -1.04106 -0.00003 0.00000 -0.00089 -0.00089 -1.04196 D386 1.05563 -0.00003 0.00000 -0.00093 -0.00093 1.05469 D387 -1.05525 0.00002 0.00000 0.00025 0.00025 -1.05500 D388 1.03794 0.00002 0.00000 0.00024 0.00024 1.03818 D389 3.13463 0.00002 0.00000 0.00020 0.00020 3.13483 D390 1.04889 0.00001 0.00000 0.00008 0.00008 1.04896 D391 -3.14110 0.00001 0.00000 0.00006 0.00006 -3.14104 D392 -1.04441 0.00001 0.00000 0.00002 0.00002 -1.04439 D393 -1.05868 0.00002 0.00000 0.00022 0.00022 -1.05846 D394 1.03826 0.00001 0.00000 -0.00004 -0.00004 1.03821 D395 3.13156 0.00001 0.00000 0.00003 0.00003 3.13158 D396 -3.13614 -0.00001 0.00000 0.00039 0.00039 -3.13575 D397 -1.03919 -0.00001 0.00000 0.00012 0.00012 -1.03907 D398 1.05411 -0.00001 0.00000 0.00019 0.00019 1.05430 D399 1.04198 0.00000 0.00000 0.00002 0.00002 1.04200 D400 3.13892 -0.00001 0.00000 -0.00025 -0.00025 3.13867 D401 -1.05096 -0.00000 0.00000 -0.00018 -0.00018 -1.05114 D402 -1.60924 0.00001 0.00000 -0.01495 -0.01496 -1.62420 D403 2.59705 -0.00003 0.00000 -0.01539 -0.01537 2.58168 D404 0.45774 0.00000 0.00000 -0.01594 -0.01594 0.44180 D405 1.34494 -0.00000 0.00000 0.00454 0.00455 1.34950 D406 -0.73196 -0.00004 0.00000 0.00410 0.00415 -0.72781 D407 -2.87127 -0.00001 0.00000 0.00355 0.00358 -2.86769 D408 1.54503 0.00001 0.00000 0.04195 0.04194 1.58697 D409 -0.50770 0.00001 0.00000 0.04063 0.04059 -0.46711 D410 -2.64895 0.00003 0.00000 0.03996 0.03992 -2.60903 D411 -1.42308 0.00002 0.00000 0.02341 0.02343 -1.39965 D412 2.80738 0.00002 0.00000 0.02210 0.02208 2.82946 D413 0.66613 0.00004 0.00000 0.02142 0.02141 0.68754 D414 2.61578 0.00004 0.00000 -0.02883 -0.02886 2.58692 D415 -1.57262 0.00001 0.00000 -0.02992 -0.02990 -1.60253 D416 0.48917 0.00005 0.00000 -0.02688 -0.02688 0.46229 D417 0.55822 0.00000 0.00000 -0.02882 -0.02882 0.52940 D418 2.65301 -0.00002 0.00000 -0.02990 -0.02987 2.62314 D419 -1.56838 0.00001 0.00000 -0.02687 -0.02685 -1.59523 D420 -1.61372 0.00002 0.00000 -0.02744 -0.02747 -1.64119 D421 0.48106 -0.00001 0.00000 -0.02853 -0.02852 0.45255 D422 2.54286 0.00002 0.00000 -0.02549 -0.02549 2.51736 D423 -0.32655 -0.00001 0.00000 -0.03715 -0.03716 -0.36371 D424 -2.43775 -0.00004 0.00000 -0.04198 -0.04196 -2.47971 D425 1.75494 -0.00002 0.00000 -0.04202 -0.04204 1.71290 D426 1.73972 0.00001 0.00000 -0.03902 -0.03905 1.70067 D427 -0.37148 -0.00002 0.00000 -0.04385 -0.04385 -0.41532 D428 -2.46197 -0.00000 0.00000 -0.04389 -0.04393 -2.50591 D429 -2.39092 -0.00002 0.00000 -0.03761 -0.03760 -2.42852 D430 1.78107 -0.00004 0.00000 -0.04244 -0.04240 1.73867 D431 -0.30943 -0.00003 0.00000 -0.04248 -0.04248 -0.35191 D432 -0.09580 -0.00002 0.00000 0.03790 0.03790 -0.05791 D433 2.00057 -0.00002 0.00000 0.04238 0.04234 2.04292 D434 -2.17916 -0.00002 0.00000 0.04376 0.04378 -2.13538 D435 -2.21107 0.00002 0.00000 0.04132 0.04134 -2.16972 D436 -0.11469 0.00001 0.00000 0.04580 0.04579 -0.06889 D437 1.98876 0.00001 0.00000 0.04718 0.04723 2.03599 D438 1.95950 0.00002 0.00000 0.04267 0.04265 2.00215 D439 -2.22730 0.00002 0.00000 0.04714 0.04710 -2.18021 D440 -0.12385 0.00002 0.00000 0.04853 0.04853 -0.07532 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.155601 0.001800 NO RMS Displacement 0.012018 0.001200 NO Predicted change in Energy=-1.109683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.466017 1.139006 0.663977 2 1 0 0.882952 0.023434 0.033789 3 8 0 -0.788655 0.983174 0.893738 4 3 0 -2.109812 -0.264203 0.180813 5 8 0 -0.657787 -1.337280 -0.566492 6 6 0 0.532372 -1.334577 -0.130173 7 8 0 -3.518619 -1.539456 -0.811872 8 8 0 -2.702590 -1.021758 1.996024 9 6 0 -4.828877 -1.755432 -0.291060 10 1 0 -5.569492 -1.210400 -0.908076 11 1 0 -4.843170 -1.341105 0.726978 12 6 0 -3.206135 -2.613091 -1.691925 13 1 0 -3.685928 -2.445394 -2.679550 14 1 0 -2.114147 -2.622950 -1.807715 15 6 0 -2.346827 -0.291312 3.175508 16 1 0 -2.089445 0.729443 2.862774 17 1 0 -3.207611 -0.273123 3.874719 18 6 0 -2.305956 -2.399372 2.129485 19 1 0 -1.670241 -2.642898 1.263773 20 1 0 -3.204432 -3.040455 2.099259 21 6 0 1.368202 1.031154 1.830606 22 6 0 2.063871 0.841603 2.809272 23 6 0 0.520111 3.616796 0.285841 24 1 0 1.117581 3.747921 1.206842 25 1 0 -0.543025 3.622970 0.578821 26 6 0 0.852583 2.246874 -0.354546 27 6 0 0.814228 4.758817 -0.701692 28 1 0 0.568294 5.725516 -0.226032 29 6 0 2.305548 4.733643 -1.081508 30 1 0 2.927625 4.885555 -0.179866 31 1 0 2.535079 5.559963 -1.779989 32 6 0 2.343214 2.243310 -0.739333 33 1 0 2.609897 1.275507 -1.196039 34 1 0 2.965667 2.355204 0.166249 35 6 0 2.644713 3.380712 -1.732188 36 1 0 3.716355 3.355930 -1.999787 37 6 0 1.791053 3.193120 -2.999726 38 1 0 2.016370 3.992116 -3.730684 39 1 0 2.039607 2.229507 -3.482728 40 6 0 -0.001265 2.087965 -1.628610 41 1 0 -1.065236 2.087855 -1.346986 42 1 0 0.206287 1.108282 -2.091005 43 6 0 -0.040492 4.572969 -1.968454 44 1 0 -1.114834 4.604365 -1.706791 45 1 0 0.147775 5.399985 -2.678504 46 6 0 0.298842 3.221601 -2.622428 47 1 0 -0.316538 3.084730 -3.530117 48 6 0 3.045714 -1.620786 -0.313944 49 1 0 3.209788 -0.531681 -0.254417 50 1 0 3.048740 -1.999805 0.725359 51 6 0 4.176808 -2.281780 -1.119997 52 1 0 5.147661 -2.050122 -0.646702 53 6 0 1.679551 -1.912794 -0.965578 54 6 0 1.678027 -1.396728 -2.415525 55 1 0 1.811608 -0.301803 -2.419686 56 1 0 0.697178 -1.604080 -2.876261 57 6 0 4.161216 -1.737516 -2.560852 58 1 0 4.986168 -2.186451 -3.144721 59 1 0 4.324967 -0.643641 -2.552808 60 6 0 2.807827 -2.060647 -3.221250 61 1 0 2.797649 -1.670763 -4.254857 62 6 0 2.596835 -3.584997 -3.241666 63 1 0 1.633527 -3.826174 -3.728142 64 1 0 3.393340 -4.072057 -3.834424 65 6 0 3.963932 -3.805934 -1.144668 66 1 0 3.990269 -4.207504 -0.114619 67 1 0 4.780590 -4.295696 -1.706970 68 6 0 1.479135 -3.451933 -0.998316 69 1 0 1.460846 -3.843945 0.036159 70 1 0 0.498084 -3.678553 -1.451755 71 6 0 2.607864 -4.123683 -1.799768 72 1 0 2.446463 -5.216658 -1.809597 73 1 0 0.682147 -1.548308 0.962877 74 6 0 -1.164297 -1.054000 3.762114 75 6 0 -1.553971 -2.509629 3.466781 76 6 0 -5.074186 -3.285156 -0.344646 77 6 0 -3.790855 -3.844311 -0.999697 78 1 0 -5.963742 -3.514729 -0.953989 79 1 0 -5.241895 -3.710517 0.657687 80 1 0 -3.990003 -4.673329 -1.697928 81 1 0 -3.086218 -4.204341 -0.231870 82 1 0 -1.011285 -0.853634 4.835511 83 1 0 -0.248150 -0.772349 3.217892 84 1 0 -2.221045 -2.895952 4.256877 85 1 0 -0.684362 -3.183495 3.398901 86 6 0 2.899367 0.562192 3.989244 87 6 0 3.117206 -0.964701 4.089210 88 1 0 3.742429 -1.203656 4.968529 89 1 0 2.152588 -1.491214 4.192485 90 1 0 3.622850 -1.348472 3.185994 91 6 0 4.260864 1.274354 3.839512 92 1 0 4.898654 1.065644 4.717427 93 1 0 4.788511 0.925097 2.934912 94 1 0 4.126101 2.367089 3.759469 95 6 0 2.180729 1.067092 5.259342 96 1 0 2.009103 2.156306 5.207011 97 1 0 1.202977 0.569253 5.379621 98 1 0 2.793706 0.853750 6.153694 99 8 0 -3.357965 1.239339 -0.411167 100 6 0 -4.008750 1.437962 -1.658975 101 1 0 -3.378099 2.084163 -2.303417 102 6 0 -3.554850 2.435034 0.334598 103 1 0 -2.828340 3.200151 -0.000316 104 1 0 -3.358306 2.210201 1.391836 105 6 0 -5.330777 2.136779 -1.303402 106 1 0 -5.657737 2.824223 -2.099730 107 1 0 -6.128359 1.391196 -1.152832 108 6 0 -5.003745 2.865980 0.028277 109 1 0 -5.084985 3.961250 -0.058668 110 1 0 -5.687372 2.542932 0.829637 111 1 0 -4.120154 0.454680 -2.134813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713674 0.0613414 0.0545804 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.4707103830 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.2088862723 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70977 LenP2D= 175290. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000256 -0.000212 -0.000705 Ang= -0.09 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105708288. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 5912. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 5919 2061. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 5912. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 4869 1242. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79210180 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70977 LenP2D= 175290. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000012654 -0.000012799 0.000001950 2 1 -0.000005269 -0.000015068 -0.000007072 3 8 0.000004300 -0.000002736 -0.000010306 4 3 -0.000004034 0.000002762 -0.000005791 5 8 0.000019360 -0.000002244 -0.000005077 6 6 -0.000020488 0.000007485 -0.000006667 7 8 0.000018412 0.000026827 -0.000024671 8 8 0.000001605 0.000002566 0.000007635 9 6 -0.000005175 -0.000038288 0.000024112 10 1 -0.000007280 -0.000003546 -0.000005741 11 1 0.000002573 -0.000000592 0.000003572 12 6 -0.000021103 -0.000007158 0.000002001 13 1 -0.000002852 0.000000013 0.000003374 14 1 -0.000000957 -0.000005415 0.000010950 15 6 0.000003811 0.000004864 0.000002528 16 1 0.000001046 0.000002033 -0.000001930 17 1 -0.000001025 -0.000001239 0.000000146 18 6 -0.000007294 -0.000001114 -0.000000648 19 1 -0.000001711 -0.000000669 -0.000000033 20 1 -0.000009024 0.000000175 0.000002067 21 6 0.000001108 0.000000312 -0.000006845 22 6 0.000059181 0.000058453 0.000061987 23 6 0.000000377 0.000000618 -0.000000456 24 1 0.000000506 -0.000000485 0.000001059 25 1 -0.000000457 -0.000000176 0.000001349 26 6 0.000004482 0.000007194 0.000010592 27 6 0.000001356 0.000000458 0.000000750 28 1 0.000001209 0.000000061 0.000000867 29 6 0.000001407 0.000000469 0.000000309 30 1 0.000001120 0.000000597 0.000000395 31 1 0.000001554 0.000000599 0.000000570 32 6 -0.000000105 0.000002287 -0.000000647 33 1 0.000001564 0.000002073 -0.000001050 34 1 0.000000936 -0.000001352 0.000000199 35 6 0.000001900 0.000000831 0.000000268 36 1 0.000000979 0.000000972 0.000000279 37 6 0.000001158 0.000000862 0.000000054 38 1 0.000001552 0.000000915 0.000000382 39 1 0.000001037 0.000000691 0.000000012 40 6 0.000000841 -0.000001073 -0.000001005 41 1 0.000003996 -0.000002635 0.000001973 42 1 0.000002222 0.000000562 0.000001563 43 6 0.000000826 0.000000582 -0.000000006 44 1 0.000001074 -0.000000057 0.000000484 45 1 0.000001514 0.000000216 0.000000909 46 6 0.000001230 0.000000932 0.000001201 47 1 0.000000990 0.000000346 0.000000717 48 6 0.000004720 0.000002031 -0.000000370 49 1 -0.000000866 -0.000003026 -0.000000077 50 1 0.000001377 -0.000000112 0.000003550 51 6 0.000000807 0.000001402 0.000000919 52 1 -0.000000216 0.000001738 0.000001037 53 6 -0.000000955 -0.000000887 -0.000002191 54 6 0.000001087 -0.000001089 -0.000000130 55 1 -0.000000481 0.000000164 -0.000000140 56 1 -0.000000373 0.000001278 -0.000001112 57 6 0.000000217 0.000002354 -0.000000485 58 1 0.000000008 0.000001546 -0.000000664 59 1 0.000000244 0.000001216 -0.000000640 60 6 0.000000497 0.000000635 -0.000000885 61 1 0.000000412 0.000001364 -0.000000522 62 6 -0.000000072 0.000000426 -0.000000620 63 1 -0.000000236 0.000000953 -0.000000842 64 1 -0.000000202 0.000001296 -0.000001006 65 6 -0.000000688 0.000001365 -0.000001410 66 1 -0.000000792 0.000000977 -0.000001152 67 1 -0.000000590 0.000001337 -0.000001228 68 6 -0.000001539 0.000000287 -0.000001204 69 1 -0.000001114 0.000000312 -0.000000852 70 1 0.000000244 0.000000201 -0.000000210 71 6 -0.000000059 0.000000634 -0.000001706 72 1 -0.000000919 0.000000829 -0.000001000 73 1 -0.000005450 -0.000003011 -0.000001463 74 6 -0.000007807 -0.000008529 0.000000426 75 6 0.000002724 -0.000000552 0.000001177 76 6 0.000011197 0.000016051 -0.000012115 77 6 0.000005871 -0.000004579 -0.000002657 78 1 0.000001610 -0.000003586 -0.000001950 79 1 -0.000006751 0.000012131 0.000001367 80 1 0.000005500 0.000004275 -0.000005978 81 1 -0.000000837 -0.000005492 0.000000376 82 1 -0.000002828 -0.000002914 0.000000955 83 1 0.000013058 0.000003004 -0.000005644 84 1 -0.000000436 0.000000168 0.000000094 85 1 0.000000662 -0.000001120 0.000001098 86 6 -0.000091893 -0.000040276 -0.000076864 87 6 0.000067849 -0.000020421 0.000053152 88 1 -0.000004143 0.000002886 0.000000523 89 1 -0.000027706 0.000000777 -0.000002378 90 1 0.000002692 0.000004706 -0.000007087 91 6 -0.000012990 0.000034246 0.000011433 92 1 -0.000004726 0.000005514 -0.000004383 93 1 -0.000001064 0.000002960 0.000001658 94 1 -0.000005661 0.000007816 -0.000000936 95 6 0.000019721 -0.000049505 -0.000020044 96 1 0.000002956 0.000011868 -0.000010018 97 1 -0.000009225 0.000002688 -0.000002360 98 1 -0.000002771 -0.000003276 -0.000002832 99 8 -0.000022072 -0.000012835 -0.000006306 100 6 -0.000008096 0.000016899 0.000006866 101 1 -0.000003195 -0.000001828 -0.000001585 102 6 0.000026492 -0.000009362 0.000016913 103 1 0.000004631 0.000001742 0.000003617 104 1 0.000003092 -0.000009448 0.000006353 105 6 0.000010275 -0.000025566 0.000021124 106 1 0.000002206 -0.000001248 0.000002402 107 1 0.000002018 -0.000003189 0.000002126 108 6 -0.000015845 0.000029648 -0.000019282 109 1 0.000002222 0.000000849 -0.000003009 110 1 -0.000000945 0.000000701 0.000001015 111 1 0.000003357 0.000000469 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091893 RMS 0.000012755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095463 RMS 0.000008148 Search for a saddle point. Step number 41 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 22 24 25 26 29 31 32 34 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02089 0.00011 0.00025 0.00041 0.00050 Eigenvalues --- 0.00065 0.00077 0.00163 0.00242 0.00263 Eigenvalues --- 0.00318 0.00378 0.00388 0.00416 0.00430 Eigenvalues --- 0.00444 0.00497 0.00535 0.00594 0.00647 Eigenvalues --- 0.00649 0.00766 0.00847 0.00883 0.00896 Eigenvalues --- 0.00907 0.00924 0.00941 0.00985 0.01021 Eigenvalues --- 0.01038 0.01070 0.01080 0.01081 0.01085 Eigenvalues --- 0.01129 0.01292 0.01416 0.01505 0.01660 Eigenvalues --- 0.01961 0.02034 0.02079 0.02103 0.02129 Eigenvalues --- 0.02157 0.02161 0.02178 0.02283 0.02429 Eigenvalues --- 0.02552 0.02802 0.02906 0.03157 0.03158 Eigenvalues --- 0.03239 0.03313 0.03350 0.03426 0.03439 Eigenvalues --- 0.03602 0.03661 0.03699 0.03815 0.03836 Eigenvalues --- 0.03843 0.03846 0.03863 0.03869 0.03892 Eigenvalues --- 0.03925 0.03937 0.03966 0.03980 0.03983 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04177 0.04204 0.04221 0.04368 0.04408 Eigenvalues --- 0.04450 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04520 0.04551 0.04610 0.04616 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04724 0.04926 Eigenvalues --- 0.05055 0.05079 0.05112 0.05137 0.05164 Eigenvalues --- 0.05177 0.05233 0.05278 0.05329 0.05409 Eigenvalues --- 0.05446 0.05629 0.05634 0.05807 0.05843 Eigenvalues --- 0.05898 0.05987 0.05997 0.06008 0.06018 Eigenvalues --- 0.06062 0.06067 0.06094 0.06141 0.06209 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07086 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07654 0.07718 0.07724 0.07741 0.07753 Eigenvalues --- 0.07791 0.07877 0.07907 0.07970 0.07975 Eigenvalues --- 0.08009 0.08069 0.08095 0.08138 0.08148 Eigenvalues --- 0.08163 0.08233 0.08254 0.08290 0.08319 Eigenvalues --- 0.08398 0.08497 0.08677 0.08819 0.08931 Eigenvalues --- 0.09019 0.09026 0.09209 0.09303 0.09382 Eigenvalues --- 0.09398 0.09860 0.09901 0.10041 0.10090 Eigenvalues --- 0.10190 0.10291 0.10489 0.11236 0.11590 Eigenvalues --- 0.12125 0.12128 0.12294 0.12685 0.14072 Eigenvalues --- 0.14296 0.14864 0.14877 0.15503 0.16057 Eigenvalues --- 0.17057 0.17274 0.17367 0.17455 0.17595 Eigenvalues --- 0.17757 0.18291 0.18939 0.19602 0.20674 Eigenvalues --- 0.20796 0.20933 0.20991 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22670 0.22762 0.22937 0.23214 0.23297 Eigenvalues --- 0.24207 0.24358 0.24461 0.24478 0.24527 Eigenvalues --- 0.24573 0.24590 0.24651 0.24872 0.24939 Eigenvalues --- 0.26081 0.26800 0.26847 0.26902 0.26960 Eigenvalues --- 0.27123 0.27156 0.27612 0.27633 0.27783 Eigenvalues --- 0.27914 0.27993 0.28170 0.28228 0.28856 Eigenvalues --- 0.29249 0.29396 0.29828 0.30086 0.30302 Eigenvalues --- 0.30491 0.30744 0.30842 0.31210 0.31338 Eigenvalues --- 0.32023 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33447 Eigenvalues --- 0.33487 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33870 Eigenvalues --- 0.33879 0.33915 0.33936 0.34011 0.34096 Eigenvalues --- 0.34312 0.34495 0.34721 0.34835 0.35106 Eigenvalues --- 0.35194 0.35341 0.35411 0.35680 0.51582 Eigenvalues --- 0.62415 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56365 0.55401 -0.12365 -0.12168 -0.12088 D75 D73 D66 D63 R6 1 -0.11685 0.11604 0.11463 0.11383 0.11228 RFO step: Lambda0=1.562512088D-09 Lambda=-4.95836559D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01149263 RMS(Int)= 0.00009170 Iteration 2 RMS(Cart)= 0.00013502 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54621 -0.00002 0.00000 -0.00024 -0.00024 2.54596 R2 2.42834 -0.00000 0.00000 0.00002 0.00002 2.42836 R3 2.79436 0.00000 0.00000 0.00015 0.00015 2.79451 R4 2.93619 0.00000 0.00000 -0.00015 -0.00015 2.93605 R5 2.66846 -0.00000 0.00000 0.00021 0.00021 2.66867 R6 3.68844 0.00000 0.00000 0.00057 0.00057 3.68901 R7 3.69263 -0.00001 0.00000 -0.00130 -0.00129 3.69134 R8 4.05144 -0.00001 0.00000 -0.00050 -0.00050 4.05094 R9 3.88212 -0.00000 0.00000 -0.00025 -0.00025 3.88187 R10 3.85845 0.00001 0.00000 -0.00032 -0.00032 3.85813 R11 2.39545 -0.00002 0.00000 -0.00001 -0.00001 2.39544 R12 4.35645 0.00000 0.00000 0.00380 0.00381 4.36026 R13 2.89582 0.00001 0.00000 0.00002 0.00002 2.89584 R14 2.12363 -0.00000 0.00000 -0.00005 -0.00005 2.12358 R15 2.69554 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2.08935 R34 2.08396 0.00000 0.00000 -0.00000 -0.00000 2.08396 R35 2.92592 -0.00000 0.00000 0.00001 0.00001 2.92592 R36 2.90670 -0.00000 0.00000 0.00002 0.00002 2.90672 R37 2.90923 0.00000 0.00000 -0.00002 -0.00002 2.90921 R38 2.91383 -0.00000 0.00000 0.00004 0.00004 2.91387 R39 2.08833 0.00000 0.00000 0.00000 0.00000 2.08834 R40 2.90854 0.00000 0.00000 0.00001 0.00001 2.90855 R41 2.90906 -0.00000 0.00000 -0.00001 -0.00001 2.90905 R42 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R43 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 R44 2.90848 0.00000 0.00000 0.00001 0.00001 2.90849 R45 2.08414 0.00000 0.00000 0.00002 0.00002 2.08416 R46 2.08731 0.00000 0.00000 0.00000 0.00000 2.08732 R47 2.90941 0.00000 0.00000 -0.00001 -0.00001 2.90940 R48 2.08782 -0.00000 0.00000 0.00000 0.00000 2.08782 R49 2.90955 -0.00000 0.00000 -0.00001 -0.00001 2.90954 R50 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 R51 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 R52 2.90911 -0.00000 0.00000 -0.00000 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D403 2.58168 0.00000 0.00000 -0.00367 -0.00366 2.57802 D404 0.44180 -0.00000 0.00000 -0.00446 -0.00446 0.43735 D405 1.34950 -0.00001 0.00000 0.00555 0.00556 1.35506 D406 -0.72781 -0.00000 0.00000 0.00549 0.00552 -0.72229 D407 -2.86769 -0.00001 0.00000 0.00470 0.00472 -2.86297 D408 1.58697 -0.00000 0.00000 0.02525 0.02525 1.61222 D409 -0.46711 0.00000 0.00000 0.02432 0.02430 -0.44281 D410 -2.60903 0.00001 0.00000 0.02414 0.02412 -2.58491 D411 -1.39965 0.00000 0.00000 0.01641 0.01641 -1.38323 D412 2.82946 0.00000 0.00000 0.01549 0.01547 2.84492 D413 0.68754 0.00001 0.00000 0.01530 0.01528 0.70282 D414 2.58692 -0.00000 0.00000 -0.02489 -0.02491 2.56202 D415 -1.60253 -0.00000 0.00000 -0.02548 -0.02547 -1.62800 D416 0.46229 -0.00001 0.00000 -0.02320 -0.02320 0.43909 D417 0.52940 0.00000 0.00000 -0.02468 -0.02469 0.50471 D418 2.62314 0.00000 0.00000 -0.02528 -0.02525 2.59788 D419 -1.59523 -0.00001 0.00000 -0.02300 -0.02299 -1.61821 D420 -1.64119 0.00000 0.00000 -0.02383 -0.02385 -1.66505 D421 0.45255 -0.00000 0.00000 -0.02443 -0.02442 0.42812 D422 2.51736 -0.00001 0.00000 -0.02215 -0.02215 2.49521 D423 -0.36371 -0.00001 0.00000 -0.02899 -0.02900 -0.39271 D424 -2.47971 -0.00001 0.00000 -0.03203 -0.03202 -2.51173 D425 1.71290 -0.00000 0.00000 -0.03228 -0.03230 1.68060 D426 1.70067 -0.00001 0.00000 -0.03010 -0.03011 1.67056 D427 -0.41532 -0.00000 0.00000 -0.03314 -0.03314 -0.44846 D428 -2.50591 -0.00000 0.00000 -0.03339 -0.03341 -2.53932 D429 -2.42852 -0.00001 0.00000 -0.02882 -0.02881 -2.45733 D430 1.73867 -0.00000 0.00000 -0.03186 -0.03183 1.70684 D431 -0.35191 -0.00000 0.00000 -0.03211 -0.03211 -0.38402 D432 -0.05791 0.00001 0.00000 0.03085 0.03084 -0.02707 D433 2.04292 0.00000 0.00000 0.03395 0.03393 2.07685 D434 -2.13538 0.00000 0.00000 0.03518 0.03520 -2.10019 D435 -2.16972 0.00001 0.00000 0.03337 0.03339 -2.13633 D436 -0.06889 -0.00000 0.00000 0.03648 0.03647 -0.03242 D437 2.03599 -0.00000 0.00000 0.03771 0.03774 2.07373 D438 2.00215 0.00001 0.00000 0.03439 0.03438 2.03653 D439 -2.18021 -0.00000 0.00000 0.03749 0.03746 -2.14274 D440 -0.07532 -0.00000 0.00000 0.03873 0.03873 -0.03659 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.105518 0.001800 NO RMS Displacement 0.011496 0.001200 NO Predicted change in Energy=-2.565887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.465370 1.139149 0.665738 2 1 0 0.882950 0.025115 0.033537 3 8 0 -0.789647 0.983157 0.893563 4 3 0 -2.108882 -0.264017 0.175910 5 8 0 -0.656425 -1.335093 -0.571635 6 6 0 0.533052 -1.332818 -0.133475 7 8 0 -3.517298 -1.537505 -0.819021 8 8 0 -2.703031 -1.025004 1.989085 9 6 0 -4.827241 -1.755690 -0.298768 10 1 0 -5.568993 -1.214808 -0.918173 11 1 0 -4.843644 -1.338475 0.718014 12 6 0 -3.204995 -2.609302 -1.701248 13 1 0 -3.687665 -2.441176 -2.687406 14 1 0 -2.113280 -2.617026 -1.819864 15 6 0 -2.352206 -0.296143 3.170832 16 1 0 -2.097287 0.726095 2.860948 17 1 0 -3.214505 -0.282057 3.868302 18 6 0 -2.305949 -2.402423 2.122265 19 1 0 -1.671230 -2.645651 1.255789 20 1 0 -3.204273 -3.043815 2.093112 21 6 0 1.365621 1.027621 1.833612 22 6 0 2.058039 0.833109 2.813616 23 6 0 0.519067 3.617603 0.292818 24 1 0 1.114285 3.747017 1.215530 25 1 0 -0.544794 3.622676 0.583178 26 6 0 0.853645 2.249173 -0.349665 27 6 0 0.815155 4.761813 -0.691601 28 1 0 0.567783 5.727429 -0.214485 29 6 0 2.307367 4.737956 -1.068007 30 1 0 2.927306 4.888154 -0.164606 31 1 0 2.538226 5.565852 -1.764182 32 6 0 2.345143 2.246944 -0.731051 33 1 0 2.613236 1.280174 -1.189145 34 1 0 2.965485 2.357198 0.176183 35 6 0 2.648529 3.386541 -1.720799 36 1 0 3.720794 3.362717 -1.985978 37 6 0 1.797858 3.201319 -2.990687 38 1 0 2.024567 4.001931 -3.719444 39 1 0 2.047874 2.238813 -3.475141 40 6 0 0.002739 2.092643 -1.626016 41 1 0 -1.061909 2.091561 -1.346962 42 1 0 0.211738 1.114022 -2.090007 43 6 0 -0.036529 4.578359 -1.960751 44 1 0 -1.111494 4.608884 -1.701539 45 1 0 0.153137 5.406926 -2.668620 46 6 0 0.304775 3.228471 -2.616763 47 1 0 -0.308453 3.093298 -3.526161 48 6 0 3.046910 -1.618408 -0.314419 49 1 0 3.210819 -0.529403 -0.252563 50 1 0 3.048749 -1.999482 0.724151 51 6 0 4.179034 -2.277766 -1.120414 52 1 0 5.149302 -2.047013 -0.645488 53 6 0 1.681562 -1.909220 -0.968326 54 6 0 1.681924 -1.390204 -2.417239 55 1 0 1.815621 -0.295284 -2.418964 56 1 0 0.701631 -1.596514 -2.879608 57 6 0 4.165237 -1.730683 -2.560217 58 1 0 4.990925 -2.178471 -3.143928 59 1 0 4.328966 -0.636823 -2.549831 60 6 0 2.812681 -2.052523 -3.222918 61 1 0 2.803752 -1.660580 -4.255758 62 6 0 2.601734 -3.576829 -3.246628 63 1 0 1.639011 -3.817045 -3.734736 64 1 0 3.398954 -4.062697 -3.839404 65 6 0 3.966264 -3.801881 -1.148379 66 1 0 3.991339 -4.205507 -0.119102 67 1 0 4.783646 -4.290477 -1.710642 68 6 0 1.481276 -3.448302 -1.004408 69 1 0 1.461699 -3.842385 0.029256 70 1 0 0.500814 -3.674044 -1.459538 71 6 0 2.611031 -4.118389 -1.805794 72 1 0 2.449694 -5.211351 -1.818009 73 1 0 0.681175 -1.548264 0.959439 74 6 0 -1.168507 -1.056368 3.758189 75 6 0 -1.552606 -2.512769 3.459032 76 6 0 -5.067694 -3.286444 -0.348324 77 6 0 -3.785734 -3.842528 -1.009046 78 1 0 -5.959885 -3.520126 -0.952190 79 1 0 -5.228420 -3.710603 0.655659 80 1 0 -3.986096 -4.670608 -1.708031 81 1 0 -3.077907 -4.202957 -0.244389 82 1 0 -1.018309 -0.857811 4.832323 83 1 0 -0.252170 -0.770622 3.216540 84 1 0 -2.217374 -2.904302 4.248474 85 1 0 -0.680037 -3.182559 3.388800 86 6 0 2.887261 0.548811 3.996829 87 6 0 3.078646 -0.980857 4.108569 88 1 0 3.698058 -1.224042 4.990828 89 1 0 2.104833 -1.489850 4.213926 90 1 0 3.579228 -1.379969 3.209190 91 6 0 4.261284 1.235328 3.842401 92 1 0 4.894815 1.021995 4.722292 93 1 0 4.782969 0.869718 2.940815 94 1 0 4.146091 2.329641 3.753876 95 6 0 2.177046 1.076518 5.262369 96 1 0 2.024407 2.168056 5.201141 97 1 0 1.190741 0.596695 5.386328 98 1 0 2.785949 0.859856 6.158699 99 8 0 -3.353385 1.240938 -0.419566 100 6 0 -4.009826 1.438874 -1.664672 101 1 0 -3.380530 2.083116 -2.312159 102 6 0 -3.552259 2.435695 0.326546 103 1 0 -2.841187 3.209371 -0.022380 104 1 0 -3.335982 2.216700 1.381024 105 6 0 -5.330852 2.140900 -1.306645 106 1 0 -5.644231 2.845183 -2.093654 107 1 0 -6.136735 1.400464 -1.177077 108 6 0 -5.010278 2.844898 0.040482 109 1 0 -5.116478 3.939957 -0.016739 110 1 0 -5.680008 2.485059 0.837990 111 1 0 -4.124216 0.455158 -2.138805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713681 0.0613491 0.0546088 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.9810653817 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.7192033338 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70981 LenP2D= 175294. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001024 0.000717 -0.000015 Ang= -0.14 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105423552. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 5921. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 4450 733. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 5921. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 4325 3443. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79210241 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70981 LenP2D= 175294. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000008143 0.000017228 0.000006070 2 1 0.000002060 0.000004826 -0.000000964 3 8 0.000006492 -0.000005520 0.000001847 4 3 -0.000007014 -0.000003238 -0.000004564 5 8 -0.000001248 -0.000000604 0.000018183 6 6 0.000001762 -0.000002392 -0.000004705 7 8 -0.000007045 0.000007883 0.000001567 8 8 -0.000023330 -0.000007133 -0.000006971 9 6 -0.000000032 0.000020904 -0.000011338 10 1 0.000004940 0.000001333 0.000001739 11 1 -0.000001306 0.000004359 -0.000004007 12 6 0.000012849 -0.000001760 0.000007104 13 1 -0.000000096 -0.000003480 -0.000003633 14 1 -0.000001503 0.000006641 -0.000010284 15 6 0.000008962 -0.000007202 0.000000430 16 1 -0.000003761 0.000000699 -0.000000887 17 1 -0.000000683 -0.000001471 0.000001919 18 6 0.000001051 0.000001096 -0.000001507 19 1 0.000004458 -0.000006340 -0.000000206 20 1 0.000006718 -0.000000048 0.000002874 21 6 0.000001200 -0.000001036 0.000005343 22 6 -0.000033368 -0.000036817 -0.000034925 23 6 0.000002365 -0.000000235 0.000002241 24 1 -0.000000152 0.000000531 -0.000000261 25 1 0.000000172 -0.000000343 -0.000000122 26 6 -0.000002458 -0.000004630 -0.000006817 27 6 0.000000663 0.000000221 0.000000751 28 1 0.000001175 -0.000000025 0.000000920 29 6 0.000000904 0.000000601 0.000000711 30 1 0.000000866 0.000000564 0.000000319 31 1 0.000001318 0.000000714 0.000000570 32 6 0.000000736 -0.000000216 -0.000000323 33 1 -0.000000185 0.000000913 0.000000859 34 1 0.000000048 0.000001693 -0.000001103 35 6 0.000000241 0.000000911 0.000000431 36 1 0.000001100 0.000000976 -0.000000060 37 6 0.000000589 0.000000529 0.000001109 38 1 0.000001537 0.000000730 0.000000487 39 1 0.000001005 0.000001157 0.000000112 40 6 0.000001262 0.000001242 0.000000629 41 1 -0.000000398 0.000002282 0.000000255 42 1 0.000000951 -0.000003211 0.000002210 43 6 0.000001302 -0.000000149 0.000001261 44 1 0.000000932 0.000000088 0.000001609 45 1 0.000001614 0.000000360 0.000001027 46 6 0.000001613 0.000000509 -0.000000583 47 1 0.000000915 0.000000327 0.000000522 48 6 -0.000003469 0.000000218 -0.000001513 49 1 0.000000084 0.000002610 -0.000000133 50 1 -0.000002623 0.000000316 -0.000004119 51 6 -0.000000644 0.000000489 -0.000002100 52 1 -0.000000219 0.000000955 -0.000002907 53 6 0.000000516 -0.000001099 0.000001568 54 6 0.000000110 0.000001223 -0.000001170 55 1 0.000000936 0.000000290 -0.000000870 56 1 0.000000748 -0.000001306 -0.000001022 57 6 0.000000160 0.000000390 -0.000001166 58 1 0.000000380 0.000001444 -0.000001447 59 1 0.000000437 0.000001272 -0.000000856 60 6 0.000000014 0.000001451 -0.000000678 61 1 0.000000467 0.000001119 -0.000000821 62 6 -0.000000182 0.000001879 -0.000001341 63 1 0.000000191 0.000001031 -0.000000788 64 1 0.000000159 0.000001314 -0.000001418 65 6 -0.000000522 0.000000638 -0.000000984 66 1 -0.000000593 0.000000777 -0.000001515 67 1 -0.000000281 0.000001251 -0.000001710 68 6 -0.000000103 0.000000686 -0.000000329 69 1 -0.000000700 0.000000315 -0.000000876 70 1 -0.000001513 -0.000000529 -0.000000638 71 6 -0.000000662 0.000000932 -0.000000679 72 1 -0.000000349 0.000000847 -0.000001544 73 1 0.000003899 0.000004223 0.000000400 74 6 0.000002125 0.000002785 -0.000006310 75 6 0.000006444 0.000003047 0.000005453 76 6 -0.000006957 -0.000011456 0.000005806 77 6 -0.000007370 0.000002741 0.000005734 78 1 -0.000000942 -0.000002939 0.000005093 79 1 -0.000001436 -0.000006673 0.000000897 80 1 0.000000267 0.000000499 0.000000182 81 1 -0.000000421 -0.000003496 -0.000004136 82 1 0.000004318 -0.000001027 -0.000002722 83 1 -0.000017873 -0.000004633 0.000008893 84 1 -0.000006749 -0.000007239 0.000001163 85 1 -0.000003734 0.000003429 -0.000004904 86 6 0.000050765 0.000026523 0.000042540 87 6 -0.000040452 0.000014005 -0.000031333 88 1 0.000004086 -0.000002969 0.000000743 89 1 0.000024444 -0.000002611 -0.000003661 90 1 -0.000004808 -0.000002345 0.000005304 91 6 0.000006859 -0.000020146 -0.000007666 92 1 0.000001723 -0.000003255 0.000000904 93 1 0.000000404 -0.000000458 -0.000002488 94 1 0.000003110 -0.000004200 0.000000797 95 6 -0.000012980 0.000025945 0.000012800 96 1 -0.000000357 -0.000006184 0.000005224 97 1 -0.000004355 0.000000314 0.000002092 98 1 -0.000001251 0.000002656 0.000000691 99 8 0.000060729 -0.000052948 0.000041243 100 6 -0.000024840 0.000048910 0.000007398 101 1 -0.000000465 0.000002844 -0.000001821 102 6 -0.000033195 0.000004950 -0.000047028 103 1 0.000000408 -0.000003268 -0.000005305 104 1 -0.000006304 0.000013702 -0.000002143 105 6 -0.000003896 -0.000035554 -0.000017404 106 1 0.000001325 -0.000018450 -0.000004746 107 1 0.000004642 0.000005258 -0.000004171 108 6 0.000008064 0.000014494 0.000036975 109 1 -0.000001296 -0.000007883 0.000028189 110 1 0.000005779 0.000005617 -0.000010344 111 1 0.000000585 0.000003810 -0.000003119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060729 RMS 0.000010687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057083 RMS 0.000006006 Search for a saddle point. Step number 42 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 22 25 26 29 32 34 35 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02091 0.00006 0.00023 0.00028 0.00050 Eigenvalues --- 0.00058 0.00090 0.00164 0.00239 0.00264 Eigenvalues --- 0.00318 0.00383 0.00389 0.00416 0.00431 Eigenvalues --- 0.00453 0.00496 0.00533 0.00595 0.00644 Eigenvalues --- 0.00653 0.00766 0.00846 0.00883 0.00896 Eigenvalues --- 0.00907 0.00924 0.00941 0.00985 0.01020 Eigenvalues --- 0.01037 0.01070 0.01081 0.01081 0.01085 Eigenvalues --- 0.01131 0.01294 0.01415 0.01505 0.01662 Eigenvalues --- 0.01961 0.02034 0.02079 0.02104 0.02129 Eigenvalues --- 0.02158 0.02161 0.02178 0.02283 0.02429 Eigenvalues --- 0.02552 0.02802 0.02907 0.03157 0.03158 Eigenvalues --- 0.03239 0.03313 0.03350 0.03427 0.03439 Eigenvalues --- 0.03604 0.03660 0.03704 0.03815 0.03836 Eigenvalues --- 0.03843 0.03846 0.03863 0.03869 0.03892 Eigenvalues --- 0.03925 0.03940 0.03967 0.03980 0.03986 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04178 0.04204 0.04221 0.04368 0.04408 Eigenvalues --- 0.04450 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04520 0.04551 0.04610 0.04616 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04724 0.04927 Eigenvalues --- 0.05055 0.05080 0.05111 0.05137 0.05164 Eigenvalues --- 0.05177 0.05233 0.05278 0.05329 0.05410 Eigenvalues --- 0.05446 0.05627 0.05633 0.05807 0.05842 Eigenvalues --- 0.05898 0.05987 0.05997 0.06008 0.06018 Eigenvalues --- 0.06062 0.06067 0.06094 0.06140 0.06209 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07085 0.07098 Eigenvalues --- 0.07099 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07654 0.07718 0.07723 0.07741 0.07753 Eigenvalues --- 0.07791 0.07877 0.07908 0.07969 0.07975 Eigenvalues --- 0.08004 0.08069 0.08095 0.08137 0.08147 Eigenvalues --- 0.08163 0.08233 0.08254 0.08290 0.08319 Eigenvalues --- 0.08398 0.08497 0.08676 0.08816 0.08932 Eigenvalues --- 0.09018 0.09026 0.09201 0.09303 0.09382 Eigenvalues --- 0.09398 0.09860 0.09902 0.10042 0.10090 Eigenvalues --- 0.10190 0.10291 0.10488 0.11235 0.11591 Eigenvalues --- 0.12125 0.12128 0.12286 0.12685 0.14066 Eigenvalues --- 0.14297 0.14864 0.14877 0.15503 0.16053 Eigenvalues --- 0.17057 0.17276 0.17367 0.17455 0.17595 Eigenvalues --- 0.17747 0.18290 0.18937 0.19599 0.20674 Eigenvalues --- 0.20796 0.20934 0.20995 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22762 0.22941 0.23212 0.23298 Eigenvalues --- 0.24207 0.24357 0.24463 0.24478 0.24528 Eigenvalues --- 0.24573 0.24590 0.24651 0.24872 0.24937 Eigenvalues --- 0.26082 0.26800 0.26847 0.26902 0.26959 Eigenvalues --- 0.27123 0.27156 0.27612 0.27633 0.27781 Eigenvalues --- 0.27914 0.27991 0.28170 0.28229 0.28854 Eigenvalues --- 0.29250 0.29404 0.29827 0.30087 0.30302 Eigenvalues --- 0.30492 0.30744 0.30842 0.31211 0.31340 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33037 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33447 Eigenvalues --- 0.33487 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33871 Eigenvalues --- 0.33880 0.33916 0.33935 0.34011 0.34096 Eigenvalues --- 0.34311 0.34495 0.34720 0.34836 0.35105 Eigenvalues --- 0.35194 0.35341 0.35411 0.35681 0.51582 Eigenvalues --- 0.62414 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56367 0.55394 -0.12361 -0.12199 -0.12035 D75 D73 D66 D63 R6 1 -0.11689 0.11595 0.11507 0.11342 0.11246 RFO step: Lambda0=5.397705373D-11 Lambda=-2.45881640D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706084 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54596 -0.00000 0.00000 0.00045 0.00045 2.54641 R2 2.42836 0.00000 0.00000 -0.00005 -0.00005 2.42830 R3 2.79451 -0.00000 0.00000 -0.00010 -0.00010 2.79441 R4 2.93605 -0.00000 0.00000 0.00011 0.00011 2.93615 R5 2.66867 0.00000 0.00000 -0.00021 -0.00021 2.66846 R6 3.68901 0.00001 0.00000 -0.00013 -0.00013 3.68888 R7 3.69134 0.00001 0.00000 0.00083 0.00083 3.69216 R8 4.05094 0.00002 0.00000 -0.00041 -0.00041 4.05052 R9 3.88187 -0.00000 0.00000 0.00087 0.00087 3.88274 R10 3.85813 0.00000 0.00000 -0.00138 -0.00138 3.85675 R11 2.39544 0.00000 0.00000 0.00003 0.00003 2.39548 R12 4.36026 -0.00000 0.00000 -0.00161 -0.00161 4.35865 R13 2.89584 -0.00001 0.00000 0.00001 0.00001 2.89585 R14 2.12358 0.00000 0.00000 0.00004 0.00004 2.12362 R15 2.69524 0.00001 0.00000 0.00007 0.00007 2.69531 R16 2.68887 0.00000 0.00000 0.00003 0.00002 2.68889 R17 2.70623 -0.00000 0.00000 0.00044 0.00044 2.70667 R18 2.72061 0.00000 0.00000 0.00031 0.00030 2.72092 R19 2.09275 -0.00000 0.00000 -0.00003 -0.00003 2.09272 R20 2.07714 0.00000 0.00000 0.00005 0.00005 2.07718 R21 2.92968 -0.00002 0.00000 -0.00014 -0.00014 2.92954 R22 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09899 R23 2.07523 -0.00001 0.00000 0.00001 0.00001 2.07524 R24 2.88902 0.00000 0.00000 -0.00007 -0.00007 2.88895 R25 2.07524 -0.00000 0.00000 0.00001 0.00001 2.07525 R26 2.09600 -0.00000 0.00000 -0.00006 -0.00006 2.09594 R27 2.88087 -0.00001 0.00000 0.00001 0.00001 2.88089 R28 2.08111 0.00000 0.00000 0.00016 0.00016 2.08127 R29 2.08660 -0.00001 0.00000 -0.00011 -0.00011 2.08649 R30 2.90714 -0.00000 0.00000 -0.00062 -0.00062 2.90652 R31 2.29715 0.00000 0.00000 -0.00000 -0.00000 2.29715 R32 2.78273 0.00000 0.00000 0.00002 0.00002 2.78276 R33 2.08935 0.00000 0.00000 -0.00001 -0.00001 2.08934 R34 2.08396 0.00000 0.00000 0.00001 0.00001 2.08397 R35 2.92592 -0.00000 0.00000 -0.00001 -0.00001 2.92591 R36 2.90672 0.00000 0.00000 -0.00000 -0.00000 2.90672 R37 2.90921 -0.00000 0.00000 0.00002 0.00002 2.90923 R38 2.91387 0.00000 0.00000 -0.00002 -0.00002 2.91384 R39 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 R40 2.90855 0.00000 0.00000 -0.00000 -0.00000 2.90855 R41 2.90905 0.00000 0.00000 0.00000 0.00000 2.90905 R42 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 R43 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 R44 2.90849 -0.00000 0.00000 -0.00000 -0.00000 2.90849 R45 2.08416 0.00000 0.00000 0.00001 0.00001 2.08417 R46 2.08732 0.00000 0.00000 -0.00001 -0.00001 2.08731 R47 2.90940 -0.00000 0.00000 0.00000 0.00000 2.90940 R48 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 R49 2.90954 -0.00000 0.00000 0.00001 0.00001 2.90955 R50 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 R51 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 R52 2.90911 -0.00000 0.00000 -0.00000 -0.00000 2.90910 R53 2.07986 0.00000 0.00000 -0.00003 -0.00003 2.07983 R54 2.08442 -0.00000 0.00000 -0.00001 -0.00001 2.08440 R55 2.90484 -0.00000 0.00000 -0.00001 -0.00001 2.90483 R56 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 R57 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09032 R58 2.90861 -0.00000 0.00000 -0.00001 -0.00001 2.90859 R59 2.08840 0.00000 0.00000 0.00000 0.00000 2.08841 R60 2.08438 -0.00000 0.00000 0.00001 0.00001 2.08439 R61 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 R62 2.90679 -0.00000 0.00000 -0.00001 -0.00001 2.90678 R63 2.91309 -0.00000 0.00000 -0.00002 -0.00002 2.91306 R64 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 R65 2.91075 0.00000 0.00000 0.00001 0.00001 2.91075 R66 2.90857 0.00000 0.00000 0.00000 0.00000 2.90857 R67 2.90841 -0.00000 0.00000 -0.00003 -0.00003 2.90839 R68 2.93376 -0.00000 0.00000 -0.00002 -0.00002 2.93374 R69 2.08447 0.00000 0.00000 -0.00000 -0.00000 2.08447 R70 2.08498 -0.00000 0.00000 0.00001 0.00001 2.08499 R71 2.90698 0.00000 0.00000 0.00001 0.00001 2.90699 R72 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 R73 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 R74 2.91052 0.00000 0.00000 0.00002 0.00002 2.91054 R75 2.08766 -0.00000 0.00000 0.00000 0.00000 2.08766 R76 2.90832 0.00000 0.00000 0.00000 0.00000 2.90832 R77 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 R78 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 R79 2.90882 -0.00000 0.00000 -0.00000 -0.00000 2.90881 R80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 R81 2.08982 -0.00000 0.00000 0.00000 0.00000 2.08982 R82 2.90860 0.00000 0.00000 0.00001 0.00001 2.90861 R83 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09081 R84 2.08676 0.00000 0.00000 0.00001 0.00001 2.08677 R85 2.90771 -0.00000 0.00000 -0.00000 -0.00000 2.90771 R86 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 R87 2.90190 0.00000 0.00000 -0.00021 -0.00021 2.90169 R88 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 R89 2.08274 -0.00001 0.00000 0.00012 0.00012 2.08286 R90 2.08593 -0.00000 0.00000 0.00007 0.00007 2.08600 R91 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 R92 2.92096 0.00000 0.00000 -0.00013 -0.00013 2.92083 R93 2.08322 0.00000 0.00000 0.00003 0.00003 2.08324 R94 2.08190 -0.00000 0.00000 0.00001 0.00001 2.08191 R95 2.08251 0.00000 0.00000 0.00001 0.00001 2.08252 R96 2.08353 0.00000 0.00000 0.00006 0.00006 2.08359 R97 2.92083 0.00001 0.00000 -0.00008 -0.00008 2.92075 R98 2.91722 0.00003 0.00000 0.00010 0.00010 2.91732 R99 2.91806 -0.00002 0.00000 0.00002 0.00002 2.91808 R100 2.08829 0.00000 0.00000 0.00001 0.00001 2.08830 R101 2.08597 -0.00002 0.00000 -0.00012 -0.00012 2.08586 R102 2.08621 0.00000 0.00000 -0.00000 -0.00000 2.08620 R103 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08819 R104 2.08614 -0.00000 0.00000 0.00000 0.00000 2.08615 R105 2.08610 0.00000 0.00000 0.00001 0.00001 2.08610 R106 2.08599 0.00001 0.00000 0.00004 0.00004 2.08603 R107 2.08590 0.00000 0.00000 -0.00001 -0.00001 2.08589 R108 2.08822 -0.00000 0.00000 0.00000 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0.00000 1.93801 A44 2.00519 0.00001 0.00000 0.00023 0.00023 2.00542 A45 2.17165 0.00001 0.00000 0.00088 0.00087 2.17253 A46 1.87316 0.00000 0.00000 0.00003 0.00003 1.87319 A47 1.91232 -0.00000 0.00000 -0.00026 -0.00026 1.91205 A48 1.82797 -0.00000 0.00000 0.00013 0.00012 1.82809 A49 1.92420 -0.00000 0.00000 0.00009 0.00009 1.92429 A50 1.97433 0.00000 0.00000 0.00006 0.00006 1.97439 A51 1.94733 0.00000 0.00000 -0.00006 -0.00006 1.94728 A52 1.87286 -0.00000 0.00000 0.00042 0.00042 1.87328 A53 1.90595 0.00000 0.00000 -0.00011 -0.00011 1.90584 A54 1.85883 -0.00000 0.00000 -0.00039 -0.00040 1.85844 A55 1.89635 0.00000 0.00000 -0.00012 -0.00012 1.89623 A56 1.96665 -0.00000 0.00000 -0.00042 -0.00041 1.96624 A57 1.96024 0.00000 0.00000 0.00062 0.00062 1.96086 A58 1.87452 -0.00000 0.00000 -0.00004 -0.00004 1.87448 A59 1.91072 -0.00000 0.00000 0.00000 0.00000 1.91073 A60 1.92134 0.00000 0.00000 0.00001 0.00001 1.92135 A61 1.89841 0.00000 0.00000 0.00003 0.00003 1.89844 A62 1.92921 0.00000 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0.00685 0.00685 -1.62097 D403 2.57802 0.00001 0.00000 0.00661 0.00661 2.58463 D404 0.43735 -0.00000 0.00000 0.00667 0.00666 0.44401 D405 1.35506 0.00001 0.00000 0.00250 0.00250 1.35755 D406 -0.72229 0.00002 0.00000 0.00226 0.00226 -0.72003 D407 -2.86297 0.00001 0.00000 0.00231 0.00231 -2.86065 D408 1.61222 0.00000 0.00000 -0.00655 -0.00655 1.60567 D409 -0.44281 -0.00000 0.00000 -0.00658 -0.00658 -0.44939 D410 -2.58491 -0.00001 0.00000 -0.00621 -0.00621 -2.59112 D411 -1.38323 -0.00001 0.00000 -0.00234 -0.00234 -1.38557 D412 2.84492 -0.00001 0.00000 -0.00237 -0.00237 2.84256 D413 0.70282 -0.00002 0.00000 -0.00200 -0.00200 0.70082 D414 2.56202 -0.00001 0.00000 -0.00190 -0.00190 2.56012 D415 -1.62800 -0.00000 0.00000 -0.00184 -0.00184 -1.62984 D416 0.43909 -0.00001 0.00000 -0.00163 -0.00163 0.43746 D417 0.50471 -0.00000 0.00000 -0.00219 -0.00219 0.50252 D418 2.59788 0.00001 0.00000 -0.00213 -0.00213 2.59575 D419 -1.61821 -0.00000 0.00000 -0.00192 -0.00192 -1.62013 D420 -1.66505 -0.00001 0.00000 -0.00198 -0.00198 -1.66703 D421 0.42812 0.00000 0.00000 -0.00193 -0.00193 0.42620 D422 2.49521 -0.00000 0.00000 -0.00171 -0.00171 2.49350 D423 -0.39271 0.00001 0.00000 0.00099 0.00099 -0.39172 D424 -2.51173 0.00001 0.00000 0.00121 0.00121 -2.51052 D425 1.68060 0.00001 0.00000 0.00116 0.00116 1.68175 D426 1.67056 0.00000 0.00000 0.00133 0.00133 1.67188 D427 -0.44846 0.00001 0.00000 0.00154 0.00154 -0.44692 D428 -2.53932 0.00000 0.00000 0.00149 0.00149 -2.53783 D429 -2.45733 0.00001 0.00000 0.00131 0.00131 -2.45602 D430 1.70684 0.00001 0.00000 0.00152 0.00152 1.70836 D431 -0.38402 0.00001 0.00000 0.00147 0.00147 -0.38255 D432 -0.02707 0.00000 0.00000 0.00038 0.00038 -0.02669 D433 2.07685 0.00001 0.00000 0.00039 0.00039 2.07724 D434 -2.10019 0.00001 0.00000 0.00033 0.00033 -2.09986 D435 -2.13633 -0.00001 0.00000 0.00050 0.00050 -2.13583 D436 -0.03242 -0.00000 0.00000 0.00051 0.00051 -0.03191 D437 2.07373 0.00000 0.00000 0.00046 0.00046 2.07419 D438 2.03653 -0.00001 0.00000 0.00062 0.00062 2.03715 D439 -2.14274 0.00000 0.00000 0.00063 0.00063 -2.14211 D440 -0.03659 0.00000 0.00000 0.00058 0.00058 -0.03601 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.056390 0.001800 NO RMS Displacement 0.007059 0.001200 NO Predicted change in Energy=-1.228957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.468682 1.137824 0.665100 2 1 0 0.883203 0.022088 0.033385 3 8 0 -0.786462 0.984764 0.894051 4 3 0 -2.110286 -0.259698 0.180335 5 8 0 -0.660542 -1.334972 -0.567598 6 6 0 0.529680 -1.335060 -0.131410 7 8 0 -3.521840 -1.533692 -0.809014 8 8 0 -2.706556 -1.013464 1.996352 9 6 0 -4.833346 -1.745687 -0.290041 10 1 0 -5.571676 -1.199418 -0.908775 11 1 0 -4.848140 -1.330309 0.727544 12 6 0 -3.212867 -2.607103 -1.690474 13 1 0 -3.692647 -2.436816 -2.677670 14 1 0 -2.120963 -2.619953 -1.806921 15 6 0 -2.348655 -0.283114 3.175338 16 1 0 -2.087391 0.736402 2.861775 17 1 0 -3.209732 -0.261128 3.874060 18 6 0 -2.312649 -2.391904 2.130134 19 1 0 -1.675089 -2.636285 1.265966 20 1 0 -3.212148 -3.031365 2.097239 21 6 0 1.370231 1.025661 1.831845 22 6 0 2.065287 0.832326 2.810211 23 6 0 0.527830 3.615913 0.290063 24 1 0 1.124431 3.744707 1.211963 25 1 0 -0.535667 3.623752 0.581704 26 6 0 0.858440 2.246166 -0.351657 27 6 0 0.825411 4.758601 -0.695672 28 1 0 0.580860 5.725188 -0.219070 29 6 0 2.317116 4.730942 -1.073816 30 1 0 2.938467 4.880449 -0.171271 31 1 0 2.549085 5.557711 -1.770959 32 6 0 2.349491 2.240138 -0.734788 33 1 0 2.614787 1.272344 -1.192364 34 1 0 2.971145 2.349712 0.171625 35 6 0 2.654351 3.378185 -1.725868 36 1 0 3.726244 3.351638 -1.992291 37 6 0 1.801756 3.193895 -2.994605 38 1 0 2.029478 3.993368 -3.724296 39 1 0 2.048945 2.230401 -3.478544 40 6 0 0.005723 2.090544 -1.626894 41 1 0 -1.058574 2.092079 -1.346571 42 1 0 0.211944 1.111087 -2.090346 43 6 0 -0.028198 4.576074 -1.963663 44 1 0 -1.102783 4.609325 -1.703216 45 1 0 0.162566 5.403600 -2.672452 46 6 0 0.309186 3.224850 -2.618937 47 1 0 -0.305449 3.090329 -3.527483 48 6 0 3.042412 -1.627457 -0.315663 49 1 0 3.209275 -0.538843 -0.254735 50 1 0 3.044617 -2.007853 0.723146 51 6 0 4.171708 -2.290310 -1.122745 52 1 0 5.143216 -2.061803 -0.649266 53 6 0 1.675435 -1.915100 -0.967537 54 6 0 1.675194 -1.397010 -2.416766 55 1 0 1.811855 -0.302460 -2.419356 56 1 0 0.693691 -1.600942 -2.877634 57 6 0 4.157391 -1.744128 -2.562890 58 1 0 4.981109 -2.194462 -3.147425 59 1 0 4.324006 -0.650696 -2.553442 60 6 0 2.803092 -2.062847 -3.223557 61 1 0 2.793801 -1.671546 -4.256637 62 6 0 2.588118 -3.586609 -3.245990 63 1 0 1.624113 -3.824619 -3.732647 64 1 0 3.383265 -4.074947 -3.839521 65 6 0 3.954888 -3.813877 -1.149435 66 1 0 3.980292 -4.216902 -0.119930 67 1 0 4.770225 -4.304987 -1.712478 68 6 0 1.471038 -3.453661 -1.002354 69 1 0 1.451809 -3.847029 0.031589 70 1 0 0.489364 -3.677094 -1.456016 71 6 0 2.597939 -4.127250 -1.804816 72 1 0 2.433719 -5.219792 -1.816092 73 1 0 0.679129 -1.549921 0.961459 74 6 0 -1.169188 -1.049444 3.763292 75 6 0 -1.564154 -2.503832 3.469114 76 6 0 -5.082233 -3.274920 -0.342567 77 6 0 -3.801047 -3.837316 -0.999277 78 1 0 -5.973314 -3.502730 -0.950330 79 1 0 -5.249283 -3.699459 0.660229 80 1 0 -4.003189 -4.664960 -1.698270 81 1 0 -3.096996 -4.200337 -0.232317 82 1 0 -1.015827 -0.848507 4.836536 83 1 0 -0.251825 -0.771712 3.219086 84 1 0 -2.234731 -2.886129 4.258224 85 1 0 -0.697350 -3.181582 3.404070 86 6 0 2.899590 0.550065 3.990353 87 6 0 3.104852 -0.978220 4.095590 88 1 0 3.729400 -1.219136 4.974850 89 1 0 2.136081 -1.496345 4.202255 90 1 0 3.605966 -1.369430 3.193042 91 6 0 4.267093 1.249591 3.835916 92 1 0 4.904276 1.038654 4.713744 93 1 0 4.790291 0.892152 2.931931 94 1 0 4.141863 2.343151 3.751792 95 6 0 2.187154 1.065997 5.259506 96 1 0 2.025143 2.156484 5.203446 97 1 0 1.205150 0.577294 5.382888 98 1 0 2.799375 0.850455 6.153845 99 8 0 -3.351900 1.245557 -0.417895 100 6 0 -4.002754 1.443044 -1.666005 101 1 0 -3.367607 2.081566 -2.313413 102 6 0 -3.548962 2.442148 0.325793 103 1 0 -2.832164 3.211949 -0.019909 104 1 0 -3.339634 2.223018 1.381702 105 6 0 -5.321393 2.153391 -1.315419 106 1 0 -5.626834 2.858112 -2.105160 107 1 0 -6.132224 1.417931 -1.188357 108 6 0 -5.003403 2.858243 0.031721 109 1 0 -5.103633 3.953716 -0.028459 110 1 0 -5.678763 2.503570 0.826808 111 1 0 -4.120732 0.458330 -2.137242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713656 0.0613268 0.0545846 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.3564743741 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.0946665884 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175263. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000692 -0.000568 0.001169 Ang= 0.17 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105174723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 5914. Iteration 1 A*A^-1 deviation from orthogonality is 6.36D-15 for 5920 5141. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 5914. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 4292 2073. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79210434 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175263. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000009855 0.000004304 0.000014596 2 1 -0.000011984 0.000011103 -0.000013795 3 8 0.000001833 -0.000002989 -0.000026868 4 3 0.000002975 0.000008604 0.000017028 5 8 0.000008945 -0.000002377 -0.000005052 6 6 -0.000006387 -0.000009557 0.000001592 7 8 0.000008481 -0.000016027 0.000004700 8 8 0.000000431 0.000003513 0.000012496 9 6 0.000012801 -0.000015625 0.000005159 10 1 -0.000003004 0.000000526 -0.000000886 11 1 0.000005145 -0.000008948 0.000000137 12 6 -0.000018073 0.000003535 -0.000005297 13 1 -0.000001734 0.000000981 0.000003147 14 1 -0.000007946 0.000002486 -0.000002593 15 6 -0.000009874 -0.000001189 0.000003554 16 1 0.000007663 -0.000004192 0.000000398 17 1 -0.000001105 0.000003421 -0.000000981 18 6 0.000008521 -0.000009953 0.000000953 19 1 -0.000006597 0.000007440 -0.000000084 20 1 -0.000009225 -0.000003809 -0.000005541 21 6 -0.000002152 -0.000001749 0.000000211 22 6 0.000010437 0.000005025 0.000015722 23 6 -0.000000634 0.000000426 -0.000000645 24 1 0.000000427 -0.000000380 0.000000396 25 1 0.000001162 -0.000000259 0.000001957 26 6 0.000008963 0.000009231 0.000008181 27 6 0.000000919 0.000000360 0.000000503 28 1 0.000001005 0.000000035 0.000001041 29 6 0.000001203 0.000000548 0.000000486 30 1 0.000000966 0.000000550 0.000000434 31 1 0.000001434 0.000000636 0.000000573 32 6 0.000000668 0.000001559 -0.000000397 33 1 0.000000445 0.000001982 -0.000000053 34 1 0.000000821 -0.000000284 0.000001344 35 6 0.000001457 0.000000669 0.000000159 36 1 0.000001003 0.000000869 -0.000000009 37 6 0.000001409 0.000000922 0.000000296 38 1 0.000001331 0.000000920 0.000000382 39 1 0.000001072 0.000000853 0.000000029 40 6 0.000000740 -0.000000774 0.000001774 41 1 0.000003873 -0.000001303 0.000000203 42 1 0.000000936 0.000001133 0.000001055 43 6 0.000001368 0.000000583 0.000000611 44 1 0.000000706 0.000000054 0.000000636 45 1 0.000001401 0.000000452 0.000001010 46 6 0.000000830 0.000000401 0.000000913 47 1 0.000001084 0.000000353 0.000000596 48 6 0.000000442 0.000000317 0.000001824 49 1 -0.000000330 -0.000001527 0.000000052 50 1 0.000001008 0.000000437 0.000000634 51 6 -0.000000230 0.000001690 -0.000000152 52 1 -0.000000078 0.000001247 -0.000000422 53 6 -0.000000484 -0.000002357 -0.000000633 54 6 0.000000119 -0.000000065 0.000000120 55 1 0.000000170 -0.000000060 -0.000000652 56 1 -0.000000387 0.000004907 0.000001895 57 6 0.000000535 0.000001322 -0.000001470 58 1 0.000000162 0.000001539 -0.000001096 59 1 0.000000487 0.000001220 -0.000000874 60 6 0.000000399 0.000000755 -0.000000400 61 1 0.000000511 0.000001317 -0.000000676 62 6 0.000000289 0.000000388 -0.000000835 63 1 -0.000000069 0.000000909 -0.000001015 64 1 -0.000000097 0.000001291 -0.000001153 65 6 -0.000000263 0.000001290 -0.000001609 66 1 -0.000000868 0.000000794 -0.000001368 67 1 -0.000000412 0.000001135 -0.000001459 68 6 -0.000000211 0.000000007 -0.000001394 69 1 -0.000000585 0.000000364 -0.000000916 70 1 -0.000000428 0.000001787 -0.000000381 71 6 -0.000000460 0.000000962 -0.000000898 72 1 -0.000000642 0.000000803 -0.000001225 73 1 -0.000002092 -0.000001568 -0.000000058 74 6 0.000001491 -0.000001235 0.000004621 75 6 -0.000006272 -0.000003159 -0.000004159 76 6 -0.000007744 0.000012843 0.000007662 77 6 0.000010653 -0.000011387 -0.000012712 78 1 -0.000000249 -0.000000331 -0.000003190 79 1 -0.000003662 0.000006020 0.000004943 80 1 0.000001106 0.000001511 -0.000003520 81 1 0.000002007 0.000001229 0.000000030 82 1 -0.000004679 -0.000001330 -0.000000685 83 1 0.000017350 0.000007250 -0.000010943 84 1 0.000002473 0.000006007 0.000000098 85 1 0.000004152 -0.000005615 0.000004627 86 6 -0.000019215 -0.000004132 -0.000012325 87 6 0.000022818 -0.000011136 0.000021750 88 1 -0.000004333 0.000003304 0.000000259 89 1 -0.000031630 0.000008082 -0.000000594 90 1 0.000000124 0.000004868 -0.000003570 91 6 -0.000010915 -0.000008360 -0.000011652 92 1 -0.000001752 0.000001593 -0.000002313 93 1 -0.000001838 0.000001135 -0.000001209 94 1 -0.000000769 0.000002488 -0.000001029 95 6 0.000004116 -0.000011060 -0.000002276 96 1 0.000001953 0.000004548 -0.000001511 97 1 0.000001652 -0.000001567 0.000000349 98 1 0.000000463 -0.000002799 -0.000000081 99 8 0.000010470 -0.000007960 -0.000011465 100 6 -0.000002249 -0.000005887 -0.000005235 101 1 -0.000001021 -0.000002804 -0.000000850 102 6 0.000001297 0.000000560 0.000009505 103 1 -0.000000700 -0.000001092 0.000001335 104 1 0.000002234 -0.000000426 0.000002178 105 6 -0.000001385 0.000012130 0.000007136 106 1 -0.000002933 0.000006584 0.000003209 107 1 0.000001885 -0.000001274 0.000000248 108 6 0.000000469 -0.000002296 -0.000010466 109 1 0.000004452 0.000000682 -0.000002340 110 1 -0.000003235 -0.000008139 0.000003388 111 1 0.000003041 -0.000001810 0.000004873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031630 RMS 0.000005721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119617 RMS 0.000008142 Search for a saddle point. Step number 43 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 22 25 26 29 32 34 35 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02092 0.00010 0.00013 0.00044 0.00051 Eigenvalues --- 0.00072 0.00090 0.00164 0.00238 0.00263 Eigenvalues --- 0.00318 0.00384 0.00390 0.00416 0.00431 Eigenvalues --- 0.00459 0.00495 0.00532 0.00601 0.00642 Eigenvalues --- 0.00656 0.00766 0.00846 0.00883 0.00896 Eigenvalues --- 0.00907 0.00923 0.00941 0.00985 0.01021 Eigenvalues --- 0.01037 0.01070 0.01081 0.01081 0.01085 Eigenvalues --- 0.01132 0.01294 0.01414 0.01505 0.01664 Eigenvalues --- 0.01961 0.02034 0.02080 0.02104 0.02129 Eigenvalues --- 0.02158 0.02161 0.02178 0.02282 0.02429 Eigenvalues --- 0.02552 0.02802 0.02908 0.03157 0.03158 Eigenvalues --- 0.03239 0.03313 0.03351 0.03427 0.03439 Eigenvalues --- 0.03603 0.03660 0.03706 0.03815 0.03836 Eigenvalues --- 0.03843 0.03846 0.03863 0.03869 0.03892 Eigenvalues --- 0.03925 0.03943 0.03967 0.03980 0.03988 Eigenvalues --- 0.03997 0.04013 0.04014 0.04022 0.04028 Eigenvalues --- 0.04034 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04178 0.04204 0.04221 0.04367 0.04408 Eigenvalues --- 0.04451 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04520 0.04551 0.04610 0.04616 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04725 0.04927 Eigenvalues --- 0.05055 0.05081 0.05112 0.05137 0.05164 Eigenvalues --- 0.05177 0.05233 0.05279 0.05329 0.05410 Eigenvalues --- 0.05446 0.05628 0.05633 0.05807 0.05843 Eigenvalues --- 0.05898 0.05987 0.05997 0.06008 0.06019 Eigenvalues --- 0.06062 0.06067 0.06094 0.06143 0.06210 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07087 0.07098 Eigenvalues --- 0.07100 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07718 0.07724 0.07741 0.07753 Eigenvalues --- 0.07791 0.07877 0.07908 0.07970 0.07975 Eigenvalues --- 0.08010 0.08069 0.08095 0.08138 0.08148 Eigenvalues --- 0.08163 0.08233 0.08254 0.08290 0.08319 Eigenvalues --- 0.08398 0.08497 0.08675 0.08818 0.08932 Eigenvalues --- 0.09018 0.09026 0.09205 0.09303 0.09382 Eigenvalues --- 0.09398 0.09860 0.09902 0.10041 0.10090 Eigenvalues --- 0.10190 0.10292 0.10490 0.11236 0.11594 Eigenvalues --- 0.12125 0.12128 0.12290 0.12685 0.14069 Eigenvalues --- 0.14296 0.14864 0.14877 0.15503 0.16050 Eigenvalues --- 0.17057 0.17274 0.17367 0.17455 0.17595 Eigenvalues --- 0.17745 0.18290 0.18937 0.19598 0.20674 Eigenvalues --- 0.20796 0.20933 0.20993 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22500 Eigenvalues --- 0.22670 0.22762 0.22941 0.23213 0.23298 Eigenvalues --- 0.24207 0.24357 0.24463 0.24478 0.24527 Eigenvalues --- 0.24573 0.24589 0.24651 0.24872 0.24937 Eigenvalues --- 0.26080 0.26800 0.26847 0.26902 0.26958 Eigenvalues --- 0.27123 0.27156 0.27614 0.27635 0.27781 Eigenvalues --- 0.27914 0.27991 0.28170 0.28228 0.28853 Eigenvalues --- 0.29249 0.29403 0.29827 0.30087 0.30302 Eigenvalues --- 0.30490 0.30744 0.30842 0.31210 0.31340 Eigenvalues --- 0.32023 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33447 Eigenvalues --- 0.33487 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33870 Eigenvalues --- 0.33880 0.33916 0.33935 0.34011 0.34096 Eigenvalues --- 0.34311 0.34495 0.34720 0.34835 0.35105 Eigenvalues --- 0.35194 0.35341 0.35411 0.35681 0.51584 Eigenvalues --- 0.62414 1.06218 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56388 0.55390 -0.12377 -0.12212 -0.11999 D75 D73 D66 D63 R6 1 -0.11684 0.11598 0.11540 0.11326 0.11240 RFO step: Lambda0=2.207098740D-11 Lambda=-1.41401598D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00365616 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54641 -0.00001 0.00000 -0.00035 -0.00035 2.54606 R2 2.42830 -0.00002 0.00000 0.00003 0.00003 2.42833 R3 2.79441 -0.00002 0.00000 0.00003 0.00003 2.79444 R4 2.93615 0.00000 0.00000 -0.00004 -0.00004 2.93612 R5 2.66846 -0.00002 0.00000 0.00003 0.00003 2.66848 R6 3.68888 -0.00002 0.00000 0.00015 0.00015 3.68903 R7 3.69216 -0.00001 0.00000 -0.00020 -0.00020 3.69197 R8 4.05052 -0.00002 0.00000 0.00071 0.00071 4.05123 R9 3.88274 -0.00000 0.00000 -0.00019 -0.00019 3.88255 R10 3.85675 -0.00001 0.00000 0.00109 0.00109 3.85783 R11 2.39548 -0.00001 0.00000 -0.00002 -0.00002 2.39545 R12 4.35865 0.00001 0.00000 -0.00077 -0.00077 4.35788 R13 2.89585 0.00001 0.00000 -0.00002 -0.00002 2.89584 R14 2.12362 -0.00000 0.00000 -0.00001 -0.00001 2.12361 R15 2.69531 -0.00001 0.00000 0.00020 0.00020 2.69552 R16 2.68889 -0.00001 0.00000 0.00010 0.00010 2.68899 R17 2.70667 0.00001 0.00000 -0.00015 -0.00015 2.70652 R18 2.72092 -0.00000 0.00000 -0.00016 -0.00016 2.72076 R19 2.09272 0.00000 0.00000 -0.00005 -0.00005 2.09266 R20 2.07718 0.00000 0.00000 0.00002 0.00002 2.07720 R21 2.92954 0.00002 0.00000 0.00004 0.00004 2.92958 R22 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 R23 2.07524 0.00000 0.00000 -0.00001 -0.00001 2.07523 R24 2.88895 -0.00000 0.00000 -0.00014 -0.00014 2.88882 R25 2.07525 0.00000 0.00000 -0.00001 -0.00001 2.07524 R26 2.09594 0.00000 0.00000 0.00002 0.00002 2.09596 R27 2.88089 0.00002 0.00000 0.00002 0.00002 2.88091 R28 2.08127 -0.00000 0.00000 -0.00008 -0.00008 2.08119 R29 2.08649 0.00000 0.00000 0.00006 0.00006 2.08655 R30 2.90652 -0.00000 0.00000 0.00023 0.00023 2.90675 R31 2.29715 -0.00002 0.00000 -0.00000 -0.00000 2.29715 R32 2.78276 -0.00001 0.00000 -0.00001 -0.00001 2.78275 R33 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 R34 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08396 R35 2.92591 -0.00000 0.00000 0.00001 0.00001 2.92592 R36 2.90672 -0.00000 0.00000 -0.00001 -0.00001 2.90671 R37 2.90923 0.00000 0.00000 -0.00001 -0.00001 2.90922 R38 2.91384 -0.00000 0.00000 0.00002 0.00002 2.91386 R39 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 R40 2.90855 0.00000 0.00000 -0.00000 -0.00000 2.90855 R41 2.90905 -0.00000 0.00000 -0.00000 -0.00000 2.90905 R42 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R43 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 R44 2.90849 0.00000 0.00000 -0.00000 -0.00000 2.90849 R45 2.08417 0.00000 0.00000 -0.00001 -0.00001 2.08416 R46 2.08731 -0.00000 0.00000 0.00001 0.00001 2.08731 R47 2.90940 0.00000 0.00000 -0.00000 -0.00000 2.90940 R48 2.08782 -0.00000 0.00000 0.00000 0.00000 2.08782 R49 2.90955 -0.00000 0.00000 -0.00000 -0.00000 2.90955 R50 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 R51 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 R52 2.90910 -0.00000 0.00000 0.00000 0.00000 2.90911 R53 2.07983 -0.00000 0.00000 0.00003 0.00003 2.07986 R54 2.08440 0.00000 0.00000 0.00001 0.00001 2.08441 R55 2.90483 -0.00000 0.00000 0.00001 0.00001 2.90484 R56 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 R57 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09033 R58 2.90859 -0.00000 0.00000 0.00001 0.00001 2.90860 R59 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08840 R60 2.08439 0.00000 0.00000 -0.00001 -0.00001 2.08438 R61 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 R62 2.90678 0.00000 0.00000 -0.00000 -0.00000 2.90678 R63 2.91306 0.00000 0.00000 0.00001 0.00001 2.91307 R64 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 R65 2.91075 -0.00000 0.00000 -0.00001 -0.00001 2.91075 R66 2.90857 -0.00000 0.00000 -0.00000 -0.00000 2.90857 R67 2.90839 0.00000 0.00000 0.00001 0.00001 2.90840 R68 2.93374 0.00000 0.00000 0.00002 0.00002 2.93376 R69 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 R70 2.08499 0.00000 0.00000 -0.00000 -0.00000 2.08499 R71 2.90699 0.00000 0.00000 0.00001 0.00001 2.90699 R72 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 R73 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 R74 2.91054 -0.00000 0.00000 -0.00001 -0.00001 2.91053 R75 2.08766 -0.00000 0.00000 -0.00000 -0.00000 2.08766 R76 2.90832 -0.00000 0.00000 0.00000 0.00000 2.90832 R77 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08965 R78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 R79 2.90881 0.00000 0.00000 0.00000 0.00000 2.90881 R80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 R81 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 R82 2.90861 0.00000 0.00000 -0.00000 -0.00000 2.90860 R83 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 R84 2.08677 0.00000 0.00000 0.00000 0.00000 2.08677 R85 2.90771 0.00000 0.00000 0.00001 0.00001 2.90771 R86 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 R87 2.90169 -0.00000 0.00000 0.00009 0.00009 2.90177 R88 2.08363 0.00000 0.00000 -0.00001 -0.00001 2.08362 R89 2.08286 0.00001 0.00000 -0.00003 -0.00003 2.08283 R90 2.08600 0.00000 0.00000 -0.00003 -0.00003 2.08597 R91 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 R92 2.92083 -0.00000 0.00000 -0.00020 -0.00020 2.92063 R93 2.08324 -0.00000 0.00000 0.00001 0.00001 2.08326 R94 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 R95 2.08252 -0.00000 0.00000 0.00001 0.00001 2.08252 R96 2.08359 0.00000 0.00000 -0.00002 -0.00002 2.08357 R97 2.92075 0.00000 0.00000 0.00004 0.00004 2.92079 R98 2.91732 -0.00001 0.00000 -0.00006 -0.00006 2.91726 R99 2.91808 0.00000 0.00000 -0.00001 -0.00001 2.91807 R100 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08829 R101 2.08586 0.00003 0.00000 0.00009 0.00009 2.08594 R102 2.08620 -0.00000 0.00000 -0.00001 -0.00001 2.08620 R103 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 R104 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 R105 2.08610 -0.00000 0.00000 -0.00001 -0.00001 2.08610 R106 2.08603 -0.00001 0.00000 -0.00003 -0.00003 2.08600 R107 2.08589 -0.00000 0.00000 -0.00002 -0.00002 2.08587 R108 2.08823 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2.57864 D404 0.44401 -0.00001 0.00000 -0.00588 -0.00588 0.43813 D405 1.35755 -0.00000 0.00000 -0.00243 -0.00242 1.35513 D406 -0.72003 -0.00001 0.00000 -0.00225 -0.00225 -0.72228 D407 -2.86065 -0.00000 0.00000 -0.00214 -0.00214 -2.86279 D408 1.60567 0.00000 0.00000 0.00076 0.00075 1.60642 D409 -0.44939 0.00000 0.00000 0.00105 0.00105 -0.44834 D410 -2.59112 0.00001 0.00000 0.00085 0.00085 -2.59027 D411 -1.38557 0.00000 0.00000 -0.00284 -0.00284 -1.38841 D412 2.84256 0.00000 0.00000 -0.00255 -0.00255 2.84001 D413 0.70082 0.00000 0.00000 -0.00275 -0.00275 0.69808 D414 2.56012 0.00001 0.00000 0.00666 0.00666 2.56678 D415 -1.62984 0.00000 0.00000 0.00678 0.00678 -1.62306 D416 0.43746 0.00000 0.00000 0.00613 0.00613 0.44359 D417 0.50252 0.00000 0.00000 0.00681 0.00681 0.50933 D418 2.59575 -0.00000 0.00000 0.00693 0.00693 2.60268 D419 -1.62013 0.00000 0.00000 0.00628 0.00628 -1.61386 D420 -1.66703 0.00000 0.00000 0.00648 0.00648 -1.66055 D421 0.42620 0.00000 0.00000 0.00660 0.00660 0.43280 D422 2.49350 0.00000 0.00000 0.00595 0.00595 2.49945 D423 -0.39172 -0.00000 0.00000 0.00638 0.00638 -0.38534 D424 -2.51052 -0.00000 0.00000 0.00704 0.00704 -2.50348 D425 1.68175 -0.00000 0.00000 0.00714 0.00714 1.68889 D426 1.67188 0.00000 0.00000 0.00646 0.00646 1.67834 D427 -0.44692 -0.00000 0.00000 0.00712 0.00712 -0.43980 D428 -2.53783 0.00000 0.00000 0.00721 0.00721 -2.53062 D429 -2.45602 0.00000 0.00000 0.00617 0.00617 -2.44985 D430 1.70836 -0.00000 0.00000 0.00683 0.00683 1.71519 D431 -0.38255 0.00000 0.00000 0.00693 0.00692 -0.37563 D432 -0.02669 -0.00000 0.00000 -0.00739 -0.00739 -0.03408 D433 2.07724 -0.00000 0.00000 -0.00815 -0.00815 2.06909 D434 -2.09986 -0.00000 0.00000 -0.00842 -0.00842 -2.10828 D435 -2.13583 -0.00000 0.00000 -0.00808 -0.00808 -2.14391 D436 -0.03191 -0.00000 0.00000 -0.00884 -0.00884 -0.04074 D437 2.07419 -0.00000 0.00000 -0.00911 -0.00911 2.06508 D438 2.03715 -0.00000 0.00000 -0.00836 -0.00836 2.02880 D439 -2.14211 -0.00000 0.00000 -0.00911 -0.00912 -2.15123 D440 -0.03601 -0.00000 0.00000 -0.00939 -0.00939 -0.04540 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.037329 0.001800 NO RMS Displacement 0.003656 0.001200 NO Predicted change in Energy=-7.069647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.466677 1.139047 0.664361 2 1 0 0.883093 0.023721 0.033565 3 8 0 -0.788311 0.984244 0.893066 4 3 0 -2.109499 -0.262278 0.177850 5 8 0 -0.657958 -1.335633 -0.569076 6 6 0 0.531767 -1.333970 -0.131570 7 8 0 -3.519385 -1.536286 -0.814670 8 8 0 -2.703594 -1.019894 1.992864 9 6 0 -4.829500 -1.752322 -0.293556 10 1 0 -5.570317 -1.206809 -0.909931 11 1 0 -4.843308 -1.338600 0.724728 12 6 0 -3.207573 -2.609379 -1.695604 13 1 0 -3.688292 -2.441236 -2.682710 14 1 0 -2.115683 -2.619064 -1.812417 15 6 0 -2.348463 -0.290272 3.173042 16 1 0 -2.089662 0.730344 2.861038 17 1 0 -3.210033 -0.271517 3.871268 18 6 0 -2.308307 -2.397902 2.126143 19 1 0 -1.671895 -2.641603 1.260991 20 1 0 -3.207311 -3.038185 2.094668 21 6 0 1.367637 1.028998 1.831785 22 6 0 2.061310 0.836925 2.811379 23 6 0 0.522338 3.616960 0.287882 24 1 0 1.118416 3.747149 1.209926 25 1 0 -0.541276 3.623419 0.579123 26 6 0 0.855156 2.247318 -0.352934 27 6 0 0.818617 4.759513 -0.698397 28 1 0 0.572489 5.726018 -0.222439 29 6 0 2.310499 4.733804 -1.075981 30 1 0 2.931302 4.884733 -0.173296 31 1 0 2.541525 5.560504 -1.773519 32 6 0 2.346348 2.243236 -0.735513 33 1 0 2.613218 1.275585 -1.192456 34 1 0 2.967512 2.354222 0.171067 35 6 0 2.649930 3.381160 -1.727127 36 1 0 3.721958 3.356009 -1.993144 37 6 0 1.798062 3.194898 -2.996061 38 1 0 2.024891 3.994278 -3.726133 39 1 0 2.046829 2.231486 -3.479356 40 6 0 0.003086 2.089737 -1.628373 41 1 0 -1.061330 2.089972 -1.348423 42 1 0 0.210851 1.110292 -2.091171 43 6 0 -0.034272 4.575017 -1.966586 44 1 0 -1.108996 4.606847 -1.706537 45 1 0 0.155542 5.402414 -2.675783 46 6 0 0.305308 3.223904 -2.620962 47 1 0 -0.308781 3.087986 -3.529668 48 6 0 3.045182 -1.622130 -0.313383 49 1 0 3.210136 -0.533198 -0.253017 50 1 0 3.047102 -2.001843 0.725674 51 6 0 4.176336 -2.283576 -1.119012 52 1 0 5.147024 -2.053105 -0.644804 53 6 0 1.679280 -1.912523 -0.966300 54 6 0 1.679429 -1.395406 -2.415882 55 1 0 1.814087 -0.300608 -2.419115 56 1 0 0.698741 -1.601461 -2.877536 57 6 0 4.162388 -1.738333 -2.559512 58 1 0 4.987403 -2.187623 -3.143020 59 1 0 4.327120 -0.644611 -2.550604 60 6 0 2.809239 -2.059794 -3.221196 61 1 0 2.800214 -1.669180 -4.254539 62 6 0 2.596899 -3.583938 -3.242841 63 1 0 1.633750 -3.823915 -3.730226 64 1 0 3.393425 -4.071296 -3.835326 65 6 0 3.962144 -3.807528 -1.144905 66 1 0 3.987302 -4.209837 -0.115114 67 1 0 4.778826 -4.297611 -1.706891 68 6 0 1.477550 -3.451464 -1.000293 69 1 0 1.458074 -3.844189 0.033890 70 1 0 0.496668 -3.676885 -1.454686 71 6 0 2.606327 -4.123638 -1.801310 72 1 0 2.443979 -5.216466 -1.812033 73 1 0 0.680307 -1.548373 0.961506 74 6 0 -1.167341 -1.054282 3.760726 75 6 0 -1.557844 -2.509445 3.464194 76 6 0 -5.074932 -3.282071 -0.347956 77 6 0 -3.791632 -3.840872 -1.003355 78 1 0 -5.964416 -3.511175 -0.957579 79 1 0 -5.242855 -3.708108 0.654061 80 1 0 -3.990679 -4.670002 -1.701480 81 1 0 -3.086619 -4.200580 -0.235732 82 1 0 -1.015497 -0.854542 4.834405 83 1 0 -0.250229 -0.773198 3.217849 84 1 0 -2.226064 -2.895695 4.253354 85 1 0 -0.688667 -3.183928 3.396887 86 6 0 2.893063 0.555548 3.993523 87 6 0 3.100116 -0.972545 4.098388 88 1 0 3.722250 -1.213281 4.979405 89 1 0 2.131623 -1.491962 4.201718 90 1 0 3.604481 -1.362525 3.197125 91 6 0 4.259938 1.257082 3.842990 92 1 0 4.895168 1.046478 4.722312 93 1 0 4.785949 0.900964 2.940116 94 1 0 4.133367 2.350515 3.759255 95 6 0 2.176834 1.069951 5.261155 96 1 0 2.013439 2.160219 5.205155 97 1 0 1.195241 0.579819 5.382029 98 1 0 2.787256 0.854933 6.156848 99 8 0 -3.353259 1.242976 -0.417886 100 6 0 -4.008994 1.440294 -1.663428 101 1 0 -3.379094 2.083504 -2.311397 102 6 0 -3.551046 2.438100 0.328092 103 1 0 -2.835566 3.209251 -0.017203 104 1 0 -3.339957 2.217379 1.383302 105 6 0 -5.329386 2.143397 -1.306204 106 1 0 -5.645028 2.843888 -2.095699 107 1 0 -6.134292 1.402791 -1.171417 108 6 0 -5.006564 2.853592 0.036942 109 1 0 -5.105890 3.948879 -0.028008 110 1 0 -5.679941 2.503442 0.835681 111 1 0 -4.123962 0.456185 -2.136646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713663 0.0613377 0.0545923 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.6058642640 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.3440307945 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70977 LenP2D= 175285. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000018 0.000274 -0.000806 Ang= -0.10 deg. ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Inv3: Mode=1 IEnd= 105316875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 5922. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 3246 215. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 5922. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 4059 3244. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79210415 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70977 LenP2D= 175285. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002688 0.000001952 0.000004119 2 1 -0.000000011 0.000004948 -0.000000757 3 8 -0.000001376 0.000003410 -0.000002293 4 3 -0.000000894 -0.000002664 -0.000001473 5 8 -0.000000025 -0.000003268 0.000004807 6 6 -0.000000986 -0.000002678 -0.000001335 7 8 0.000004265 0.000003158 -0.000005003 8 8 -0.000000821 -0.000003764 0.000001603 9 6 0.000001221 -0.000004002 0.000000391 10 1 0.000000295 -0.000000277 0.000001580 11 1 -0.000000781 -0.000002676 0.000000141 12 6 -0.000004451 -0.000002373 0.000002756 13 1 -0.000000872 -0.000000642 0.000000225 14 1 -0.000000215 0.000002646 -0.000001843 15 6 -0.000001082 -0.000001119 0.000000449 16 1 -0.000001629 -0.000001869 0.000000070 17 1 -0.000000347 -0.000000645 0.000000212 18 6 -0.000001179 -0.000000567 0.000000734 19 1 -0.000001397 0.000000704 -0.000000201 20 1 -0.000001704 -0.000001486 -0.000000538 21 6 0.000001205 -0.000000113 0.000000156 22 6 -0.000006946 -0.000008278 -0.000007894 23 6 0.000000474 -0.000000076 0.000000557 24 1 0.000000409 0.000000026 0.000000335 25 1 0.000001250 -0.000000452 0.000001044 26 6 -0.000000441 -0.000001137 -0.000001261 27 6 0.000001046 0.000000323 0.000000709 28 1 0.000001121 0.000000042 0.000000905 29 6 0.000001091 0.000000509 0.000000522 30 1 0.000000969 0.000000544 0.000000388 31 1 0.000001378 0.000000675 0.000000586 32 6 0.000000591 0.000000435 0.000000109 33 1 0.000000391 0.000000394 -0.000000138 34 1 0.000000471 0.000000495 0.000000105 35 6 0.000000935 0.000000771 0.000000342 36 1 0.000001014 0.000000990 0.000000032 37 6 0.000001016 0.000000698 0.000000423 38 1 0.000001390 0.000000902 0.000000416 39 1 0.000001026 0.000000878 0.000000127 40 6 0.000000343 0.000000260 0.000000284 41 1 0.000000577 0.000000451 0.000000494 42 1 0.000000935 0.000000046 0.000000423 43 6 0.000001341 0.000000103 0.000000687 44 1 0.000001145 -0.000000165 0.000001120 45 1 0.000001480 0.000000379 0.000000919 46 6 0.000001093 0.000000491 0.000000506 47 1 0.000001060 0.000000402 0.000000537 48 6 -0.000000709 0.000000257 -0.000000648 49 1 -0.000000161 0.000001351 -0.000000221 50 1 -0.000000635 0.000000560 -0.000001083 51 6 -0.000000126 0.000001020 -0.000001178 52 1 -0.000000212 0.000001089 -0.000001308 53 6 -0.000000130 -0.000000094 -0.000000281 54 6 -0.000000029 0.000000801 -0.000000572 55 1 0.000000528 0.000000887 -0.000000244 56 1 0.000000510 0.000000379 -0.000000500 57 6 0.000000089 0.000001058 -0.000000838 58 1 0.000000204 0.000001461 -0.000001127 59 1 0.000000376 0.000001245 -0.000000717 60 6 0.000000160 0.000001139 -0.000000746 61 1 0.000000423 0.000001182 -0.000000681 62 6 -0.000000135 0.000001118 -0.000000961 63 1 -0.000000018 0.000000958 -0.000000806 64 1 -0.000000028 0.000001288 -0.000001174 65 6 -0.000000463 0.000000942 -0.000001144 66 1 -0.000000659 0.000000846 -0.000001301 67 1 -0.000000409 0.000001233 -0.000001455 68 6 -0.000000500 0.000000499 -0.000000859 69 1 -0.000000684 0.000000349 -0.000000824 70 1 -0.000000679 0.000000048 -0.000000586 71 6 -0.000000337 0.000000748 -0.000001069 72 1 -0.000000606 0.000000802 -0.000001269 73 1 0.000000519 0.000000685 -0.000000022 74 6 0.000000892 -0.000000463 -0.000001835 75 6 -0.000002174 -0.000000663 -0.000000948 76 6 -0.000002814 0.000001072 0.000003739 77 6 0.000001055 -0.000002689 -0.000001464 78 1 -0.000001328 -0.000000662 -0.000001456 79 1 0.000000037 0.000000176 0.000000859 80 1 0.000000240 0.000000041 -0.000000668 81 1 -0.000000333 -0.000000418 -0.000000897 82 1 -0.000000880 -0.000000962 -0.000000820 83 1 -0.000001665 -0.000001564 0.000002477 84 1 -0.000000640 -0.000000179 -0.000000050 85 1 -0.000000737 -0.000001494 0.000000128 86 6 0.000010437 0.000004885 0.000009415 87 6 -0.000009083 0.000001175 -0.000006651 88 1 -0.000000397 -0.000000369 -0.000000332 89 1 0.000001714 -0.000000179 -0.000001536 90 1 -0.000001612 -0.000000141 -0.000000089 91 6 0.000002110 -0.000002948 -0.000001514 92 1 -0.000000194 -0.000000328 -0.000000226 93 1 0.000000059 0.000000338 -0.000000818 94 1 0.000000460 -0.000000117 -0.000000133 95 6 -0.000004934 0.000007219 0.000002164 96 1 -0.000001263 -0.000003131 0.000001593 97 1 -0.000000091 -0.000000217 0.000000040 98 1 -0.000000834 -0.000000863 -0.000000499 99 8 -0.000000581 0.000006131 -0.000001123 100 6 0.000004135 -0.000005942 -0.000000426 101 1 0.000001352 -0.000001312 0.000000497 102 6 0.000000194 -0.000000175 0.000008153 103 1 0.000000218 -0.000001203 0.000001442 104 1 0.000001035 -0.000002871 0.000001422 105 6 0.000000368 0.000003011 0.000005502 106 1 -0.000000188 0.000002735 0.000002624 107 1 0.000000337 -0.000002354 0.000001344 108 6 0.000000500 -0.000000779 -0.000006243 109 1 0.000001338 0.000000190 -0.000002333 110 1 -0.000000808 -0.000003628 0.000002227 111 1 0.000000725 -0.000001559 0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010437 RMS 0.000002057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007556 RMS 0.000000972 Search for a saddle point. Step number 44 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 22 25 26 29 32 34 35 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02094 0.00011 0.00027 0.00045 0.00049 Eigenvalues --- 0.00067 0.00095 0.00165 0.00238 0.00261 Eigenvalues --- 0.00318 0.00385 0.00391 0.00416 0.00432 Eigenvalues --- 0.00461 0.00495 0.00531 0.00602 0.00643 Eigenvalues --- 0.00659 0.00766 0.00846 0.00884 0.00896 Eigenvalues --- 0.00907 0.00923 0.00941 0.00985 0.01021 Eigenvalues --- 0.01037 0.01070 0.01081 0.01081 0.01085 Eigenvalues --- 0.01134 0.01295 0.01413 0.01505 0.01664 Eigenvalues --- 0.01960 0.02034 0.02080 0.02104 0.02129 Eigenvalues --- 0.02157 0.02161 0.02178 0.02281 0.02429 Eigenvalues --- 0.02552 0.02802 0.02908 0.03157 0.03158 Eigenvalues --- 0.03239 0.03313 0.03350 0.03427 0.03439 Eigenvalues --- 0.03604 0.03661 0.03711 0.03816 0.03836 Eigenvalues --- 0.03843 0.03846 0.03863 0.03870 0.03893 Eigenvalues --- 0.03925 0.03945 0.03967 0.03980 0.03996 Eigenvalues --- 0.03998 0.04014 0.04014 0.04022 0.04028 Eigenvalues --- 0.04035 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04178 0.04204 0.04221 0.04366 0.04408 Eigenvalues --- 0.04451 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04520 0.04551 0.04610 0.04617 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04725 0.04928 Eigenvalues --- 0.05056 0.05081 0.05112 0.05137 0.05164 Eigenvalues --- 0.05177 0.05233 0.05280 0.05329 0.05411 Eigenvalues --- 0.05446 0.05628 0.05634 0.05807 0.05843 Eigenvalues --- 0.05898 0.05987 0.05997 0.06008 0.06019 Eigenvalues --- 0.06062 0.06067 0.06094 0.06145 0.06210 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07088 0.07098 Eigenvalues --- 0.07100 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07719 0.07724 0.07741 0.07753 Eigenvalues --- 0.07791 0.07877 0.07908 0.07971 0.07976 Eigenvalues --- 0.08016 0.08070 0.08095 0.08138 0.08149 Eigenvalues --- 0.08163 0.08233 0.08254 0.08290 0.08319 Eigenvalues --- 0.08398 0.08498 0.08676 0.08825 0.08934 Eigenvalues --- 0.09019 0.09026 0.09217 0.09303 0.09383 Eigenvalues --- 0.09398 0.09860 0.09904 0.10045 0.10090 Eigenvalues --- 0.10191 0.10294 0.10497 0.11239 0.11601 Eigenvalues --- 0.12125 0.12128 0.12292 0.12685 0.14075 Eigenvalues --- 0.14296 0.14864 0.14877 0.15503 0.16055 Eigenvalues --- 0.17057 0.17278 0.17367 0.17455 0.17595 Eigenvalues --- 0.17745 0.18289 0.18937 0.19600 0.20674 Eigenvalues --- 0.20796 0.20934 0.20995 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22762 0.22941 0.23214 0.23298 Eigenvalues --- 0.24208 0.24357 0.24463 0.24478 0.24528 Eigenvalues --- 0.24573 0.24590 0.24651 0.24871 0.24937 Eigenvalues --- 0.26081 0.26800 0.26847 0.26902 0.26959 Eigenvalues --- 0.27123 0.27156 0.27617 0.27638 0.27780 Eigenvalues --- 0.27914 0.27991 0.28169 0.28229 0.28853 Eigenvalues --- 0.29249 0.29403 0.29828 0.30087 0.30302 Eigenvalues --- 0.30490 0.30744 0.30842 0.31210 0.31340 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33447 Eigenvalues --- 0.33487 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33871 Eigenvalues --- 0.33879 0.33915 0.33935 0.34011 0.34096 Eigenvalues --- 0.34311 0.34495 0.34720 0.34835 0.35105 Eigenvalues --- 0.35194 0.35341 0.35412 0.35681 0.51586 Eigenvalues --- 0.62414 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56401 0.55382 -0.12398 -0.12212 -0.11983 D75 D73 D66 D63 R6 1 -0.11702 0.11576 0.11555 0.11327 0.11231 RFO step: Lambda0=2.533566239D-11 Lambda=-5.81277752D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072522 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54606 0.00000 0.00000 -0.00001 -0.00001 2.54604 R2 2.42833 0.00000 0.00000 0.00000 0.00000 2.42833 R3 2.79444 -0.00000 0.00000 0.00001 0.00001 2.79445 R4 2.93612 0.00000 0.00000 -0.00000 -0.00000 2.93612 R5 2.66848 -0.00000 0.00000 0.00002 0.00002 2.66850 R6 3.68903 -0.00000 0.00000 -0.00002 -0.00002 3.68901 R7 3.69197 -0.00000 0.00000 -0.00007 -0.00007 3.69190 R8 4.05123 -0.00000 0.00000 0.00002 0.00002 4.05125 R9 3.88255 -0.00000 0.00000 0.00002 0.00002 3.88257 R10 3.85783 -0.00000 0.00000 -0.00027 -0.00027 3.85757 R11 2.39545 -0.00000 0.00000 -0.00000 -0.00000 2.39545 R12 4.35788 0.00000 0.00000 0.00049 0.00049 4.35838 R13 2.89584 -0.00000 0.00000 -0.00000 -0.00000 2.89583 R14 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 R15 2.69552 -0.00000 0.00000 -0.00007 -0.00007 2.69544 R16 2.68899 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2.08396 R35 2.92592 0.00000 0.00000 -0.00001 -0.00001 2.92592 R36 2.90671 0.00000 0.00000 0.00000 0.00000 2.90671 R37 2.90922 0.00000 0.00000 0.00000 0.00000 2.90922 R38 2.91386 0.00000 0.00000 0.00000 0.00000 2.91386 R39 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 R40 2.90855 -0.00000 0.00000 0.00000 0.00000 2.90855 R41 2.90905 -0.00000 0.00000 -0.00000 -0.00000 2.90905 R42 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R43 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 R44 2.90849 -0.00000 0.00000 0.00000 0.00000 2.90849 R45 2.08416 -0.00000 0.00000 0.00001 0.00001 2.08416 R46 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 R47 2.90940 -0.00000 0.00000 -0.00000 -0.00000 2.90940 R48 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 R49 2.90955 -0.00000 0.00000 -0.00000 -0.00000 2.90954 R50 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 R51 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 R52 2.90911 -0.00000 0.00000 -0.00000 -0.00000 2.90911 R53 2.07986 0.00000 0.00000 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-1.66034 D421 0.43280 0.00000 0.00000 0.00020 0.00020 0.43299 D422 2.49945 0.00000 0.00000 0.00015 0.00015 2.49960 D423 -0.38534 -0.00000 0.00000 -0.00009 -0.00009 -0.38543 D424 -2.50348 -0.00000 0.00000 -0.00011 -0.00011 -2.50359 D425 1.68889 -0.00000 0.00000 -0.00010 -0.00010 1.68879 D426 1.67834 -0.00000 0.00000 -0.00013 -0.00013 1.67822 D427 -0.43980 -0.00000 0.00000 -0.00015 -0.00015 -0.43994 D428 -2.53062 0.00000 0.00000 -0.00013 -0.00013 -2.53075 D429 -2.44985 -0.00000 0.00000 -0.00013 -0.00013 -2.44998 D430 1.71519 -0.00000 0.00000 -0.00015 -0.00015 1.71504 D431 -0.37563 -0.00000 0.00000 -0.00013 -0.00013 -0.37576 D432 -0.03408 0.00000 0.00000 -0.00003 -0.00003 -0.03411 D433 2.06909 -0.00000 0.00000 -0.00004 -0.00004 2.06905 D434 -2.10828 -0.00000 0.00000 -0.00003 -0.00003 -2.10831 D435 -2.14391 0.00000 0.00000 -0.00006 -0.00006 -2.14397 D436 -0.04074 -0.00000 0.00000 -0.00007 -0.00007 -0.04081 D437 2.06508 -0.00000 0.00000 -0.00006 -0.00006 2.06502 D438 2.02880 0.00000 0.00000 -0.00007 -0.00007 2.02873 D439 -2.15123 -0.00000 0.00000 -0.00007 -0.00007 -2.15130 D440 -0.04540 -0.00000 0.00000 -0.00007 -0.00007 -0.04547 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005146 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-2.905116D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.466899 1.138941 0.664521 2 1 0 0.883143 0.023657 0.033552 3 8 0 -0.788090 0.984257 0.893316 4 3 0 -2.109445 -0.261876 0.177756 5 8 0 -0.658137 -1.335306 -0.569418 6 6 0 0.531556 -1.333947 -0.131825 7 8 0 -3.519531 -1.536098 -0.814226 8 8 0 -2.704056 -1.019028 1.992805 9 6 0 -4.829846 -1.751634 -0.293513 10 1 0 -5.570402 -1.206952 -0.910947 11 1 0 -4.844215 -1.336724 0.724274 12 6 0 -3.208145 -2.609351 -1.695092 13 1 0 -3.689041 -2.441189 -2.682109 14 1 0 -2.116285 -2.619320 -1.812147 15 6 0 -2.349239 -0.289332 3.173009 16 1 0 -2.090850 0.731410 2.861074 17 1 0 -3.210816 -0.270951 3.871241 18 6 0 -2.308730 -2.396999 2.126315 19 1 0 -1.672705 -2.640944 1.260951 20 1 0 -3.207749 -3.037290 2.095415 21 6 0 1.367943 1.028650 1.831860 22 6 0 2.061680 0.836343 2.811364 23 6 0 0.522631 3.616886 0.288291 24 1 0 1.118657 3.746956 1.210387 25 1 0 -0.541001 3.623346 0.579461 26 6 0 0.855440 2.247303 -0.352650 27 6 0 0.819014 4.759531 -0.697850 28 1 0 0.572902 5.725997 -0.221803 29 6 0 2.310914 4.733802 -1.075363 30 1 0 2.931679 4.884603 -0.172630 31 1 0 2.542008 5.560572 -1.772796 32 6 0 2.346651 2.243202 -0.735164 33 1 0 2.613501 1.275582 -1.192192 34 1 0 2.967781 2.354071 0.171453 35 6 0 2.650324 3.381217 -1.726644 36 1 0 3.722363 3.356055 -1.992613 37 6 0 1.798508 3.195129 -2.995639 38 1 0 2.025401 3.994582 -3.725611 39 1 0 2.047262 2.231761 -3.479029 40 6 0 0.003431 2.089880 -1.628152 41 1 0 -1.061001 2.090085 -1.348272 42 1 0 0.211219 1.110487 -2.091046 43 6 0 -0.033816 4.575206 -1.966104 44 1 0 -1.108553 4.607062 -1.706111 45 1 0 0.156074 5.402669 -2.675204 46 6 0 0.305739 3.224147 -2.620604 47 1 0 -0.308315 3.088350 -3.529352 48 6 0 3.044926 -1.622538 -0.313512 49 1 0 3.210075 -0.533644 -0.252992 50 1 0 3.046704 -2.002390 0.725494 51 6 0 4.176013 -2.284085 -1.119151 52 1 0 5.146710 -2.053857 -0.644843 53 6 0 1.679017 -1.912591 -0.966560 54 6 0 1.679362 -1.395272 -2.416067 55 1 0 1.814237 -0.300501 -2.419136 56 1 0 0.698662 -1.601069 -2.877812 57 6 0 4.162264 -1.738642 -2.559578 58 1 0 4.987236 -2.188006 -3.143091 59 1 0 4.327197 -0.644952 -2.550510 60 6 0 2.809100 -2.059763 -3.221398 61 1 0 2.800216 -1.669006 -4.254687 62 6 0 2.596481 -3.583865 -3.243266 63 1 0 1.633322 -3.823599 -3.730751 64 1 0 3.392958 -4.071288 -3.835764 65 6 0 3.961541 -3.807993 -1.145266 66 1 0 3.986553 -4.210448 -0.115529 67 1 0 4.778172 -4.298151 -1.707262 68 6 0 1.477003 -3.451490 -1.000779 69 1 0 1.457381 -3.844356 0.033347 70 1 0 0.496112 -3.676666 -1.455274 71 6 0 2.605711 -4.123764 -1.801809 72 1 0 2.443163 -5.216560 -1.812691 73 1 0 0.679979 -1.548533 0.961231 74 6 0 -1.167797 -1.052887 3.760630 75 6 0 -1.557708 -2.508219 3.464110 76 6 0 -5.075098 -3.281473 -0.346343 77 6 0 -3.792349 -3.840662 -1.002583 78 1 0 -5.965267 -3.511260 -0.954700 79 1 0 -5.241776 -3.706649 0.656244 80 1 0 -3.992097 -4.669637 -1.700690 81 1 0 -3.087050 -4.200750 -0.235405 82 1 0 -1.015966 -0.853103 4.834305 83 1 0 -0.250856 -0.771416 3.217681 84 1 0 -2.225420 -2.894910 4.253480 85 1 0 -0.688191 -3.182226 3.396428 86 6 0 2.893567 0.554485 3.993300 87 6 0 3.099732 -0.973725 4.098180 88 1 0 3.721977 -1.214782 4.979033 89 1 0 2.130970 -1.492569 4.201812 90 1 0 3.603615 -1.364050 3.196795 91 6 0 4.260790 1.255290 3.842504 92 1 0 4.896082 1.044348 4.721699 93 1 0 4.786434 0.898893 2.939527 94 1 0 4.134789 2.348792 3.758794 95 6 0 2.177857 1.069276 5.261067 96 1 0 2.014955 2.159619 5.205052 97 1 0 1.196062 0.579602 5.382163 98 1 0 2.788369 0.854009 6.156641 99 8 0 -3.352359 1.243505 -0.418945 100 6 0 -4.008808 1.440295 -1.664189 101 1 0 -3.379737 2.084080 -2.312393 102 6 0 -3.550663 2.438576 0.326973 103 1 0 -2.836027 3.210260 -0.018900 104 1 0 -3.338729 2.218216 1.382081 105 6 0 -5.329631 2.142254 -1.306322 106 1 0 -5.646356 2.842366 -2.095717 107 1 0 -6.133787 1.400933 -1.171011 108 6 0 -5.006689 2.852831 0.036613 109 1 0 -5.106962 3.948031 -0.028329 110 1 0 -5.679339 2.502174 0.835740 111 1 0 -4.123165 0.456115 -2.137406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713714 0.0613366 0.0545925 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.6625296467 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.4006904927 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175287. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000012 -0.000014 0.000055 Ang= -0.01 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. Inv3: Mode=1 IEnd= 105352428. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 5924. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 5903 15. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 5924. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3272 1616. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79210421 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175287. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000082 -0.000003428 0.000001702 2 1 -0.000000815 0.000003854 -0.000001024 3 8 0.000000453 0.000000146 -0.000002077 4 3 0.000000545 -0.000001582 0.000002390 5 8 -0.000000265 -0.000001074 0.000002373 6 6 -0.000000422 -0.000002766 -0.000001789 7 8 0.000001551 0.000002015 -0.000002861 8 8 -0.000000791 -0.000001991 -0.000000155 9 6 -0.000000102 -0.000002625 0.000001312 10 1 -0.000000168 -0.000000900 0.000000714 11 1 -0.000000406 -0.000001017 0.000000093 12 6 -0.000001917 -0.000001415 0.000001432 13 1 -0.000000426 -0.000000573 0.000000078 14 1 0.000000200 0.000000536 -0.000001156 15 6 -0.000001125 -0.000001198 0.000000872 16 1 -0.000000506 -0.000000850 0.000000198 17 1 -0.000000453 -0.000001130 0.000000248 18 6 -0.000000614 -0.000000416 0.000000680 19 1 -0.000000849 -0.000000320 -0.000000184 20 1 -0.000001041 -0.000000828 0.000000013 21 6 -0.000000284 0.000000405 -0.000001250 22 6 0.000002456 0.000001634 0.000001237 23 6 0.000000689 -0.000000025 0.000000534 24 1 0.000000406 -0.000000080 0.000000498 25 1 0.000000997 -0.000000363 0.000000760 26 6 0.000000767 0.000001018 0.000001171 27 6 0.000001038 0.000000071 0.000000759 28 1 0.000001112 0.000000067 0.000000894 29 6 0.000001069 0.000000571 0.000000498 30 1 0.000000959 0.000000506 0.000000408 31 1 0.000001352 0.000000690 0.000000590 32 6 0.000000362 0.000000635 0.000000141 33 1 0.000000493 0.000000688 -0.000000190 34 1 0.000000480 0.000000261 0.000000135 35 6 0.000001012 0.000000608 0.000000204 36 1 0.000000982 0.000000977 0.000000047 37 6 0.000001071 0.000000791 0.000000405 38 1 0.000001372 0.000000911 0.000000402 39 1 0.000000988 0.000000909 0.000000089 40 6 0.000000495 0.000000313 0.000000701 41 1 0.000000195 -0.000000095 0.000000710 42 1 0.000000477 0.000000164 0.000000566 43 6 0.000001140 0.000000304 0.000000820 44 1 0.000001131 -0.000000020 0.000001007 45 1 0.000001443 0.000000369 0.000000927 46 6 0.000001065 0.000000382 0.000000465 47 1 0.000001113 0.000000444 0.000000570 48 6 -0.000000224 0.000000341 -0.000000458 49 1 -0.000000191 0.000000586 -0.000000419 50 1 -0.000000331 0.000000403 -0.000001160 51 6 -0.000000009 0.000001020 -0.000001099 52 1 -0.000000172 0.000001080 -0.000001101 53 6 -0.000000210 0.000000667 -0.000000620 54 6 0.000000129 0.000000638 -0.000000406 55 1 0.000000404 0.000000708 -0.000000259 56 1 0.000000406 0.000000517 -0.000000439 57 6 0.000000089 0.000001279 -0.000000816 58 1 0.000000198 0.000001466 -0.000001073 59 1 0.000000385 0.000001220 -0.000000722 60 6 0.000000183 0.000001023 -0.000000701 61 1 0.000000441 0.000001210 -0.000000646 62 6 -0.000000152 0.000001051 -0.000000897 63 1 -0.000000049 0.000000939 -0.000000827 64 1 -0.000000045 0.000001286 -0.000001150 65 6 -0.000000441 0.000001005 -0.000001206 66 1 -0.000000676 0.000000823 -0.000001283 67 1 -0.000000415 0.000001228 -0.000001415 68 6 -0.000000497 0.000000450 -0.000000802 69 1 -0.000000682 0.000000335 -0.000000865 70 1 -0.000000416 0.000000328 -0.000000701 71 6 -0.000000419 0.000000737 -0.000001070 72 1 -0.000000603 0.000000805 -0.000001217 73 1 -0.000000465 0.000000340 0.000000082 74 6 0.000000489 -0.000000204 -0.000000294 75 6 -0.000001938 -0.000000766 -0.000000722 76 6 -0.000001166 0.000000037 0.000000807 77 6 -0.000000233 -0.000001223 -0.000000031 78 1 -0.000000687 -0.000001051 -0.000000078 79 1 -0.000000938 -0.000000310 0.000000494 80 1 -0.000000043 -0.000000039 -0.000000595 81 1 -0.000000639 -0.000000878 -0.000000668 82 1 -0.000001182 -0.000000505 -0.000000243 83 1 0.000000385 -0.000000176 0.000000106 84 1 -0.000001076 -0.000001009 -0.000000226 85 1 -0.000000930 -0.000000689 -0.000000362 86 6 -0.000002985 -0.000002372 -0.000002404 87 6 0.000001527 -0.000002267 0.000001255 88 1 -0.000000859 -0.000000247 -0.000000558 89 1 -0.000002014 -0.000000186 -0.000000984 90 1 -0.000001052 0.000000321 -0.000000573 91 6 0.000000580 0.000002313 0.000001616 92 1 -0.000000690 0.000000342 -0.000000669 93 1 0.000000288 0.000000524 -0.000000395 94 1 -0.000000502 0.000000906 -0.000000214 95 6 -0.000004104 0.000002908 -0.000002142 96 1 -0.000000649 -0.000002389 0.000000261 97 1 0.000000040 -0.000001432 -0.000000472 98 1 -0.000001424 -0.000000735 -0.000000588 99 8 0.000001468 -0.000000033 0.000000205 100 6 0.000000565 -0.000000898 0.000001181 101 1 0.000000825 -0.000000226 0.000001134 102 6 -0.000000752 -0.000000288 0.000000608 103 1 0.000000409 -0.000000534 0.000001233 104 1 0.000000148 -0.000000723 0.000000847 105 6 0.000000592 -0.000000723 0.000000569 106 1 0.000001264 -0.000001218 0.000001245 107 1 -0.000000056 -0.000001027 0.000001578 108 6 0.000000616 -0.000001195 0.000001672 109 1 0.000000248 -0.000000967 0.000001328 110 1 0.000000480 -0.000000933 0.000001223 111 1 0.000000443 -0.000000168 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004104 RMS 0.000001022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010337 RMS 0.000000772 Search for a saddle point. Step number 45 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 22 25 26 29 32 34 35 36 37 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02097 0.00010 0.00024 0.00045 0.00051 Eigenvalues --- 0.00067 0.00099 0.00165 0.00240 0.00260 Eigenvalues --- 0.00318 0.00385 0.00391 0.00416 0.00433 Eigenvalues --- 0.00462 0.00495 0.00530 0.00603 0.00643 Eigenvalues --- 0.00662 0.00766 0.00846 0.00884 0.00896 Eigenvalues --- 0.00907 0.00923 0.00941 0.00985 0.01022 Eigenvalues --- 0.01037 0.01070 0.01081 0.01081 0.01085 Eigenvalues --- 0.01135 0.01297 0.01413 0.01504 0.01665 Eigenvalues --- 0.01960 0.02034 0.02080 0.02104 0.02129 Eigenvalues --- 0.02157 0.02161 0.02178 0.02281 0.02430 Eigenvalues --- 0.02552 0.02802 0.02908 0.03157 0.03158 Eigenvalues --- 0.03239 0.03313 0.03350 0.03427 0.03439 Eigenvalues --- 0.03604 0.03661 0.03717 0.03816 0.03836 Eigenvalues --- 0.03843 0.03846 0.03863 0.03870 0.03893 Eigenvalues --- 0.03925 0.03947 0.03967 0.03980 0.03997 Eigenvalues --- 0.04003 0.04014 0.04015 0.04022 0.04028 Eigenvalues --- 0.04035 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04178 0.04204 0.04221 0.04366 0.04409 Eigenvalues --- 0.04452 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04520 0.04551 0.04610 0.04617 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04726 0.04928 Eigenvalues --- 0.05056 0.05081 0.05112 0.05137 0.05164 Eigenvalues --- 0.05177 0.05233 0.05281 0.05330 0.05411 Eigenvalues --- 0.05447 0.05628 0.05634 0.05807 0.05843 Eigenvalues --- 0.05899 0.05987 0.05997 0.06008 0.06020 Eigenvalues --- 0.06062 0.06067 0.06094 0.06147 0.06210 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06680 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07088 0.07098 Eigenvalues --- 0.07100 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07719 0.07724 0.07742 0.07753 Eigenvalues --- 0.07791 0.07878 0.07908 0.07971 0.07977 Eigenvalues --- 0.08022 0.08071 0.08095 0.08139 0.08149 Eigenvalues --- 0.08163 0.08233 0.08254 0.08290 0.08319 Eigenvalues --- 0.08399 0.08498 0.08677 0.08830 0.08936 Eigenvalues --- 0.09019 0.09026 0.09226 0.09304 0.09383 Eigenvalues --- 0.09398 0.09860 0.09906 0.10048 0.10090 Eigenvalues --- 0.10192 0.10295 0.10505 0.11242 0.11609 Eigenvalues --- 0.12125 0.12128 0.12291 0.12685 0.14079 Eigenvalues --- 0.14296 0.14864 0.14878 0.15503 0.16060 Eigenvalues --- 0.17058 0.17281 0.17368 0.17455 0.17595 Eigenvalues --- 0.17744 0.18289 0.18937 0.19600 0.20675 Eigenvalues --- 0.20796 0.20934 0.20995 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22762 0.22941 0.23215 0.23298 Eigenvalues --- 0.24208 0.24357 0.24463 0.24478 0.24528 Eigenvalues --- 0.24574 0.24590 0.24651 0.24872 0.24937 Eigenvalues --- 0.26082 0.26800 0.26847 0.26902 0.26959 Eigenvalues --- 0.27123 0.27156 0.27619 0.27640 0.27780 Eigenvalues --- 0.27914 0.27991 0.28169 0.28229 0.28853 Eigenvalues --- 0.29249 0.29404 0.29828 0.30088 0.30302 Eigenvalues --- 0.30491 0.30745 0.30842 0.31210 0.31340 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33447 Eigenvalues --- 0.33487 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33871 Eigenvalues --- 0.33879 0.33915 0.33935 0.34011 0.34096 Eigenvalues --- 0.34311 0.34495 0.34721 0.34835 0.35105 Eigenvalues --- 0.35194 0.35341 0.35412 0.35681 0.51587 Eigenvalues --- 0.62414 1.06219 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56407 0.55367 -0.12422 -0.12236 -0.11851 D75 D66 D73 D63 R6 1 -0.11723 0.11682 0.11545 0.11296 0.11225 RFO step: Lambda0=3.612017300D-10 Lambda=-1.61966981D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059100 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54604 -0.00000 0.00000 -0.00014 -0.00014 2.54590 R2 2.42833 -0.00000 0.00000 0.00002 0.00002 2.42835 R3 2.79445 -0.00000 0.00000 0.00001 0.00001 2.79446 R4 2.93612 0.00000 0.00000 -0.00000 -0.00000 2.93611 R5 2.66850 -0.00000 0.00000 0.00008 0.00008 2.66858 R6 3.68901 -0.00000 0.00000 0.00006 0.00006 3.68907 R7 3.69190 -0.00000 0.00000 0.00003 0.00003 3.69192 R8 4.05125 -0.00000 0.00000 -0.00025 -0.00025 4.05101 R9 3.88257 0.00000 0.00000 0.00018 0.00018 3.88275 R10 3.85757 -0.00000 0.00000 -0.00012 -0.00012 3.85745 R11 2.39545 -0.00000 0.00000 -0.00001 -0.00001 2.39544 R12 4.35838 -0.00000 0.00000 0.00004 0.00004 4.35842 R13 2.89583 -0.00000 0.00000 -0.00002 -0.00002 2.89582 R14 2.12361 -0.00000 0.00000 -0.00001 -0.00001 2.12360 R15 2.69544 -0.00000 0.00000 -0.00004 -0.00004 2.69541 R16 2.68897 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2.08396 R35 2.92592 0.00000 0.00000 -0.00000 -0.00000 2.92591 R36 2.90671 0.00000 0.00000 0.00000 0.00000 2.90671 R37 2.90922 -0.00000 0.00000 -0.00000 -0.00000 2.90922 R38 2.91386 0.00000 0.00000 0.00001 0.00001 2.91387 R39 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 R40 2.90855 -0.00000 0.00000 0.00000 0.00000 2.90855 R41 2.90905 0.00000 0.00000 0.00000 0.00000 2.90905 R42 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R43 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 R44 2.90849 -0.00000 0.00000 0.00000 0.00000 2.90849 R45 2.08416 0.00000 0.00000 0.00000 0.00000 2.08417 R46 2.08731 -0.00000 0.00000 0.00000 0.00000 2.08731 R47 2.90940 -0.00000 0.00000 -0.00000 -0.00000 2.90940 R48 2.08782 -0.00000 0.00000 0.00000 0.00000 2.08782 R49 2.90954 0.00000 0.00000 -0.00000 -0.00000 2.90954 R50 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 R51 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 R52 2.90911 0.00000 0.00000 -0.00000 -0.00000 2.90911 R53 2.07986 0.00000 0.00000 0.00001 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-0.00118 -0.00118 0.43181 D422 2.49960 -0.00000 0.00000 -0.00106 -0.00106 2.49854 D423 -0.38543 -0.00000 0.00000 -0.00118 -0.00118 -0.38662 D424 -2.50359 -0.00000 0.00000 -0.00131 -0.00131 -2.50490 D425 1.68879 -0.00000 0.00000 -0.00132 -0.00132 1.68747 D426 1.67822 -0.00000 0.00000 -0.00123 -0.00123 1.67699 D427 -0.43994 -0.00000 0.00000 -0.00135 -0.00135 -0.44130 D428 -2.53075 -0.00000 0.00000 -0.00136 -0.00136 -2.53211 D429 -2.44998 0.00000 0.00000 -0.00116 -0.00116 -2.45114 D430 1.71504 0.00000 0.00000 -0.00128 -0.00128 1.71376 D431 -0.37576 -0.00000 0.00000 -0.00130 -0.00130 -0.37706 D432 -0.03411 0.00000 0.00000 0.00136 0.00136 -0.03275 D433 2.06905 0.00000 0.00000 0.00150 0.00150 2.07055 D434 -2.10831 0.00000 0.00000 0.00155 0.00155 -2.10676 D435 -2.14397 0.00000 0.00000 0.00149 0.00149 -2.14248 D436 -0.04081 0.00000 0.00000 0.00163 0.00163 -0.03918 D437 2.06502 0.00000 0.00000 0.00168 0.00168 2.06669 D438 2.02873 0.00000 0.00000 0.00153 0.00153 2.03026 D439 -2.15130 0.00000 0.00000 0.00168 0.00168 -2.14962 D440 -0.04547 0.00000 0.00000 0.00173 0.00173 -0.04375 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005978 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-7.917852D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.466914 1.138987 0.664498 2 1 0 0.883144 0.023823 0.033469 3 8 0 -0.788070 0.984277 0.893370 4 3 0 -2.109359 -0.261786 0.177483 5 8 0 -0.658065 -1.335017 -0.570043 6 6 0 0.531515 -1.333784 -0.132166 7 8 0 -3.519503 -1.535935 -0.814228 8 8 0 -2.703828 -1.019339 1.992518 9 6 0 -4.829889 -1.751517 -0.293764 10 1 0 -5.570348 -1.206857 -0.911339 11 1 0 -4.844469 -1.336633 0.724029 12 6 0 -3.208292 -2.608811 -1.695607 13 1 0 -3.689246 -2.440135 -2.682506 14 1 0 -2.116442 -2.618835 -1.812746 15 6 0 -2.348670 -0.290064 3.172886 16 1 0 -2.090015 0.730686 2.861197 17 1 0 -3.210166 -0.271637 3.871216 18 6 0 -2.308683 -2.397416 2.125505 19 1 0 -1.672656 -2.641128 1.260076 20 1 0 -3.207780 -3.037577 2.094323 21 6 0 1.367966 1.028650 1.831832 22 6 0 2.061605 0.836271 2.811391 23 6 0 0.522470 3.616948 0.288326 24 1 0 1.118465 3.747035 1.210440 25 1 0 -0.541170 3.623327 0.579467 26 6 0 0.855382 2.247403 -0.352639 27 6 0 0.818805 4.759636 -0.697781 28 1 0 0.572624 5.726076 -0.221718 29 6 0 2.310713 4.734009 -1.075267 30 1 0 2.931453 4.884828 -0.172519 31 1 0 2.541769 5.560810 -1.772675 32 6 0 2.346600 2.243406 -0.735124 33 1 0 2.613525 1.275811 -1.192162 34 1 0 2.967703 2.354302 0.171508 35 6 0 2.650221 3.381461 -1.726574 36 1 0 3.722268 3.356373 -1.992522 37 6 0 1.798441 3.195347 -2.995588 38 1 0 2.025300 3.994828 -3.725540 39 1 0 2.047263 2.232003 -3.478992 40 6 0 0.003400 2.089955 -1.628160 41 1 0 -1.061041 2.090095 -1.348303 42 1 0 0.211256 1.110587 -2.091077 43 6 0 -0.033988 4.575288 -1.966057 44 1 0 -1.108733 4.607070 -1.706084 45 1 0 0.155866 5.402779 -2.675134 46 6 0 0.305664 3.224264 -2.620579 47 1 0 -0.308362 3.088452 -3.529345 48 6 0 3.044926 -1.622315 -0.313355 49 1 0 3.210048 -0.533418 -0.252819 50 1 0 3.046506 -2.002147 0.725660 51 6 0 4.176178 -2.283857 -1.118766 52 1 0 5.146779 -2.053618 -0.644268 53 6 0 1.679150 -1.912392 -0.966671 54 6 0 1.679768 -1.395073 -2.416178 55 1 0 1.814619 -0.300298 -2.419222 56 1 0 0.699162 -1.600891 -2.878112 57 6 0 4.162707 -1.738417 -2.559197 58 1 0 4.987796 -2.187775 -3.142548 59 1 0 4.327630 -0.644726 -2.550098 60 6 0 2.809675 -2.059551 -3.221283 61 1 0 2.800992 -1.668795 -4.254575 62 6 0 2.597078 -3.583656 -3.243193 63 1 0 1.634018 -3.823401 -3.730867 64 1 0 3.393678 -4.071069 -3.835533 65 6 0 3.961726 -3.807767 -1.144921 66 1 0 3.986537 -4.210220 -0.115178 67 1 0 4.778474 -4.297918 -1.706752 68 6 0 1.477159 -3.451295 -1.000925 69 1 0 1.457340 -3.844158 0.033198 70 1 0 0.496357 -3.676481 -1.455610 71 6 0 2.606031 -4.123555 -1.801734 72 1 0 2.443497 -5.216353 -1.812647 73 1 0 0.679668 -1.548454 0.960906 74 6 0 -1.167384 -1.054112 3.760190 75 6 0 -1.557726 -2.509243 3.463275 76 6 0 -5.075077 -3.281364 -0.346718 77 6 0 -3.792573 -3.840393 -1.003617 78 1 0 -5.965544 -3.511117 -0.954647 79 1 0 -5.241221 -3.706691 0.655893 80 1 0 -3.992635 -4.668939 -1.702141 81 1 0 -3.087154 -4.201047 -0.236817 82 1 0 -1.015414 -0.854682 4.833910 83 1 0 -0.250400 -0.772740 3.217258 84 1 0 -2.225580 -2.895929 4.252529 85 1 0 -0.688422 -3.183509 3.395429 86 6 0 2.893286 0.554441 3.993475 87 6 0 3.099013 -0.973803 4.098695 88 1 0 3.721172 -1.214845 4.979611 89 1 0 2.130097 -1.492345 4.202425 90 1 0 3.602797 -1.364469 3.197402 91 6 0 4.260745 1.254769 3.842626 92 1 0 4.895882 1.043862 4.721942 93 1 0 4.786366 0.897960 2.939798 94 1 0 4.135099 2.348287 3.758608 95 6 0 2.177604 1.069733 5.261061 96 1 0 2.015120 2.160128 5.204819 97 1 0 1.195610 0.580453 5.382125 98 1 0 2.787917 0.854410 6.156756 99 8 0 -3.352027 1.243775 -0.419059 100 6 0 -4.009237 1.440591 -1.663898 101 1 0 -3.380665 2.084620 -2.312333 102 6 0 -3.550657 2.438473 0.327342 103 1 0 -2.837051 3.210900 -0.019039 104 1 0 -3.337529 2.218057 1.382192 105 6 0 -5.330123 2.142189 -1.305323 106 1 0 -5.646680 2.843183 -2.094001 107 1 0 -6.134389 1.400829 -1.170919 108 6 0 -5.007289 2.851375 0.038382 109 1 0 -5.109031 3.946534 -0.024935 110 1 0 -5.678974 2.498673 0.837425 111 1 0 -4.123580 0.456452 -2.137205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713739 0.0613362 0.0545917 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.6798522264 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.4180112673 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175287. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000042 0.000010 -0.000022 Ang= -0.01 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. Inv3: Mode=1 IEnd= 105387987. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 5906. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 5899 9. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 5906. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 5924 5134. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79210415 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175287. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000588 0.000002319 0.000000697 2 1 -0.000000483 -0.000000023 -0.000000289 3 8 0.000000582 0.000000832 0.000001034 4 3 0.000000962 -0.000002486 -0.000002484 5 8 -0.000001099 -0.000001011 0.000000294 6 6 -0.000000004 0.000001017 0.000000110 7 8 0.000001060 -0.000000007 0.000000241 8 8 0.000000629 -0.000001729 0.000000557 9 6 -0.000000190 -0.000001790 0.000000504 10 1 -0.000000387 -0.000001001 0.000000065 11 1 0.000000135 -0.000001459 0.000000337 12 6 -0.000001310 -0.000000643 0.000000478 13 1 -0.000000274 -0.000000431 0.000000189 14 1 -0.000000415 0.000000791 0.000000071 15 6 -0.000000448 -0.000000820 0.000000023 16 1 -0.000001535 -0.000001047 0.000000393 17 1 -0.000000670 -0.000001235 0.000000292 18 6 -0.000001663 -0.000000373 0.000000201 19 1 -0.000001016 -0.000000143 -0.000000358 20 1 -0.000001071 -0.000000973 -0.000000156 21 6 0.000000723 -0.000000533 -0.000000423 22 6 -0.000002207 -0.000004096 -0.000002485 23 6 0.000000556 -0.000000089 0.000000588 24 1 0.000000600 -0.000000010 0.000000500 25 1 0.000000316 -0.000000436 0.000000857 26 6 0.000000473 -0.000000333 -0.000000174 27 6 0.000000964 0.000000216 0.000000711 28 1 0.000001070 0.000000052 0.000000906 29 6 0.000001061 0.000000511 0.000000494 30 1 0.000000954 0.000000521 0.000000411 31 1 0.000001320 0.000000650 0.000000589 32 6 0.000000752 0.000000286 0.000000082 33 1 0.000000424 0.000000362 -0.000000192 34 1 0.000000447 0.000000529 0.000000134 35 6 0.000000861 0.000000828 0.000000252 36 1 0.000000978 0.000000965 0.000000056 37 6 0.000001114 0.000000726 0.000000235 38 1 0.000001333 0.000000900 0.000000429 39 1 0.000001032 0.000000809 0.000000188 40 6 0.000000411 -0.000000102 -0.000000080 41 1 0.000000679 0.000000090 0.000000546 42 1 0.000000845 0.000000738 -0.000000138 43 6 0.000001198 0.000000136 0.000000687 44 1 0.000001163 -0.000000081 0.000001016 45 1 0.000001397 0.000000364 0.000000912 46 6 0.000001015 0.000000455 0.000000772 47 1 0.000001079 0.000000433 0.000000602 48 6 -0.000000053 0.000000400 -0.000000307 49 1 -0.000000001 0.000001022 -0.000000449 50 1 -0.000000485 0.000000745 -0.000000789 51 6 -0.000000170 0.000001018 -0.000000998 52 1 -0.000000208 0.000001106 -0.000001067 53 6 -0.000000132 0.000000331 -0.000000647 54 6 0.000000113 0.000000650 -0.000000489 55 1 0.000000361 0.000000864 -0.000000182 56 1 0.000000359 0.000000398 -0.000000338 57 6 0.000000140 0.000001108 -0.000000868 58 1 0.000000186 0.000001431 -0.000001078 59 1 0.000000332 0.000001217 -0.000000680 60 6 0.000000195 0.000001096 -0.000000729 61 1 0.000000419 0.000001169 -0.000000649 62 6 -0.000000072 0.000000984 -0.000000934 63 1 -0.000000046 0.000000921 -0.000000824 64 1 -0.000000057 0.000001260 -0.000001131 65 6 -0.000000445 0.000000963 -0.000001179 66 1 -0.000000653 0.000000824 -0.000001262 67 1 -0.000000419 0.000001199 -0.000001403 68 6 -0.000000461 0.000000416 -0.000000877 69 1 -0.000000666 0.000000305 -0.000000780 70 1 -0.000000256 0.000000364 -0.000000523 71 6 -0.000000320 0.000000780 -0.000001112 72 1 -0.000000604 0.000000790 -0.000001216 73 1 -0.000000140 0.000000208 -0.000000753 74 6 -0.000000415 -0.000001039 -0.000000924 75 6 -0.000001307 -0.000000832 -0.000000386 76 6 -0.000000911 -0.000000097 0.000000775 77 6 -0.000000037 -0.000001088 -0.000000699 78 1 -0.000000397 -0.000001192 0.000000482 79 1 -0.000001462 -0.000000400 0.000000589 80 1 -0.000000260 -0.000000027 -0.000000608 81 1 -0.000000482 -0.000000881 -0.000000451 82 1 -0.000000711 -0.000001238 -0.000000290 83 1 -0.000000954 -0.000001204 0.000001365 84 1 -0.000000948 -0.000000758 -0.000000187 85 1 -0.000001268 -0.000000919 -0.000000273 86 6 0.000002161 0.000003116 0.000002778 87 6 -0.000003829 0.000001270 -0.000002873 88 1 -0.000000846 0.000000010 -0.000000640 89 1 -0.000000015 -0.000000346 -0.000000671 90 1 -0.000000651 0.000000007 -0.000000788 91 6 -0.000000120 -0.000001685 -0.000001550 92 1 -0.000000377 0.000000033 -0.000000483 93 1 -0.000000366 0.000000420 -0.000000733 94 1 0.000000204 -0.000000158 -0.000000239 95 6 -0.000000765 0.000001247 0.000001304 96 1 -0.000001000 -0.000001164 0.000000522 97 1 -0.000000487 0.000000048 0.000000049 98 1 -0.000000567 -0.000000555 -0.000000291 99 8 -0.000001434 0.000003469 0.000002615 100 6 0.000001712 -0.000001646 0.000001042 101 1 0.000001041 -0.000000351 0.000000874 102 6 -0.000000178 -0.000001031 0.000001416 103 1 0.000000702 -0.000000732 0.000000907 104 1 0.000000343 -0.000000853 0.000000770 105 6 0.000000515 -0.000001212 0.000001445 106 1 0.000000569 -0.000000615 0.000001447 107 1 0.000000429 -0.000000959 0.000001018 108 6 0.000000433 -0.000001089 0.000001099 109 1 0.000000700 -0.000000996 0.000001343 110 1 0.000000192 -0.000001341 0.000001237 111 1 -0.000000084 -0.000000464 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004096 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004271 RMS 0.000000530 Search for a saddle point. Step number 46 out of a maximum of 666 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 22 25 26 29 32 34 35 36 37 38 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02100 0.00003 0.00024 0.00046 0.00052 Eigenvalues --- 0.00067 0.00096 0.00166 0.00239 0.00261 Eigenvalues --- 0.00319 0.00384 0.00391 0.00416 0.00433 Eigenvalues --- 0.00462 0.00493 0.00529 0.00606 0.00643 Eigenvalues --- 0.00664 0.00766 0.00846 0.00883 0.00896 Eigenvalues --- 0.00907 0.00923 0.00941 0.00985 0.01022 Eigenvalues --- 0.01038 0.01070 0.01081 0.01081 0.01085 Eigenvalues --- 0.01136 0.01298 0.01413 0.01504 0.01667 Eigenvalues --- 0.01960 0.02034 0.02080 0.02104 0.02128 Eigenvalues --- 0.02157 0.02161 0.02178 0.02282 0.02430 Eigenvalues --- 0.02552 0.02802 0.02909 0.03157 0.03158 Eigenvalues --- 0.03239 0.03313 0.03350 0.03427 0.03439 Eigenvalues --- 0.03604 0.03661 0.03721 0.03816 0.03836 Eigenvalues --- 0.03843 0.03846 0.03863 0.03870 0.03893 Eigenvalues --- 0.03925 0.03948 0.03967 0.03980 0.03997 Eigenvalues --- 0.04008 0.04014 0.04016 0.04023 0.04028 Eigenvalues --- 0.04035 0.04101 0.04132 0.04135 0.04152 Eigenvalues --- 0.04178 0.04204 0.04221 0.04366 0.04409 Eigenvalues --- 0.04452 0.04480 0.04504 0.04510 0.04519 Eigenvalues --- 0.04520 0.04551 0.04610 0.04617 0.04628 Eigenvalues --- 0.04630 0.04638 0.04655 0.04727 0.04928 Eigenvalues --- 0.05057 0.05082 0.05113 0.05137 0.05164 Eigenvalues --- 0.05177 0.05233 0.05282 0.05330 0.05412 Eigenvalues --- 0.05447 0.05628 0.05635 0.05807 0.05843 Eigenvalues --- 0.05899 0.05987 0.05997 0.06008 0.06021 Eigenvalues --- 0.06062 0.06067 0.06094 0.06149 0.06210 Eigenvalues --- 0.06256 0.06269 0.06296 0.06396 0.06681 Eigenvalues --- 0.06739 0.06756 0.06929 0.06936 0.06960 Eigenvalues --- 0.06990 0.07013 0.07018 0.07089 0.07098 Eigenvalues --- 0.07100 0.07109 0.07113 0.07175 0.07203 Eigenvalues --- 0.07655 0.07719 0.07724 0.07742 0.07753 Eigenvalues --- 0.07791 0.07878 0.07908 0.07971 0.07977 Eigenvalues --- 0.08028 0.08072 0.08096 0.08139 0.08150 Eigenvalues --- 0.08163 0.08233 0.08254 0.08290 0.08319 Eigenvalues --- 0.08399 0.08499 0.08677 0.08833 0.08938 Eigenvalues --- 0.09019 0.09027 0.09231 0.09305 0.09383 Eigenvalues --- 0.09398 0.09860 0.09907 0.10049 0.10090 Eigenvalues --- 0.10193 0.10296 0.10510 0.11244 0.11616 Eigenvalues --- 0.12125 0.12128 0.12291 0.12685 0.14081 Eigenvalues --- 0.14296 0.14864 0.14878 0.15503 0.16063 Eigenvalues --- 0.17058 0.17284 0.17368 0.17455 0.17595 Eigenvalues --- 0.17742 0.18289 0.18937 0.19600 0.20675 Eigenvalues --- 0.20796 0.20934 0.20996 0.21149 0.21153 Eigenvalues --- 0.22091 0.22291 0.22313 0.22352 0.22501 Eigenvalues --- 0.22670 0.22762 0.22941 0.23215 0.23299 Eigenvalues --- 0.24208 0.24357 0.24463 0.24478 0.24528 Eigenvalues --- 0.24574 0.24590 0.24651 0.24872 0.24936 Eigenvalues --- 0.26082 0.26800 0.26847 0.26902 0.26959 Eigenvalues --- 0.27123 0.27156 0.27620 0.27643 0.27780 Eigenvalues --- 0.27914 0.27991 0.28169 0.28230 0.28853 Eigenvalues --- 0.29249 0.29404 0.29828 0.30088 0.30302 Eigenvalues --- 0.30491 0.30745 0.30842 0.31210 0.31340 Eigenvalues --- 0.32024 0.32065 0.32085 0.32088 0.32102 Eigenvalues --- 0.32244 0.32294 0.32306 0.32324 0.32337 Eigenvalues --- 0.32376 0.32399 0.32417 0.32425 0.32490 Eigenvalues --- 0.32519 0.32545 0.32734 0.32757 0.32761 Eigenvalues --- 0.32785 0.32803 0.32838 0.32988 0.33030 Eigenvalues --- 0.33036 0.33057 0.33077 0.33095 0.33106 Eigenvalues --- 0.33115 0.33187 0.33204 0.33221 0.33269 Eigenvalues --- 0.33378 0.33385 0.33411 0.33427 0.33447 Eigenvalues --- 0.33487 0.33502 0.33510 0.33550 0.33720 Eigenvalues --- 0.33763 0.33784 0.33814 0.33820 0.33871 Eigenvalues --- 0.33880 0.33915 0.33935 0.34011 0.34096 Eigenvalues --- 0.34311 0.34495 0.34721 0.34835 0.35105 Eigenvalues --- 0.35193 0.35341 0.35412 0.35681 0.51589 Eigenvalues --- 0.62414 1.06220 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.56424 0.55369 -0.12438 -0.12235 -0.11817 D75 D66 D73 D63 R6 1 -0.11723 0.11715 0.11541 0.11297 0.11210 RFO step: Lambda0=1.197065311D-10 Lambda=-1.24801307D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051738 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54590 0.00000 0.00000 0.00010 0.00010 2.54600 R2 2.42835 -0.00000 0.00000 -0.00002 -0.00002 2.42834 R3 2.79446 0.00000 0.00000 0.00000 0.00000 2.79446 R4 2.93611 0.00000 0.00000 0.00000 0.00000 2.93611 R5 2.66858 0.00000 0.00000 -0.00007 -0.00007 2.66852 R6 3.68907 -0.00000 0.00000 -0.00005 -0.00005 3.68902 R7 3.69192 -0.00000 0.00000 -0.00010 -0.00010 3.69183 R8 4.05101 -0.00000 0.00000 0.00013 0.00013 4.05114 R9 3.88275 -0.00000 0.00000 -0.00010 -0.00010 3.88264 R10 3.85745 -0.00000 0.00000 -0.00006 -0.00006 3.85739 R11 2.39544 0.00000 0.00000 0.00001 0.00001 2.39545 R12 4.35842 0.00000 0.00000 0.00037 0.00037 4.35879 R13 2.89582 0.00000 0.00000 0.00001 0.00001 2.89583 R14 2.12360 0.00000 0.00000 0.00001 0.00001 2.12361 R15 2.69541 -0.00000 0.00000 -0.00000 -0.00000 2.69541 R16 2.68896 -0.00000 0.00000 -0.00001 -0.00001 2.68895 R17 2.70650 -0.00000 0.00000 -0.00002 -0.00002 2.70648 R18 2.72076 -0.00000 0.00000 -0.00000 -0.00000 2.72076 R19 2.09268 -0.00000 0.00000 0.00000 0.00000 2.09268 R20 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 R21 2.92959 0.00000 0.00000 0.00001 0.00001 2.92960 R22 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 R23 2.07522 0.00000 0.00000 0.00000 0.00000 2.07523 R24 2.88889 -0.00000 0.00000 -0.00000 -0.00000 2.88889 R25 2.07524 -0.00000 0.00000 0.00000 0.00000 2.07525 R26 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 R27 2.88091 -0.00000 0.00000 -0.00001 -0.00001 2.88090 R28 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 R29 2.08655 0.00000 0.00000 0.00001 0.00001 2.08655 R30 2.90678 0.00000 0.00000 0.00003 0.00003 2.90681 R31 2.29715 -0.00000 0.00000 0.00000 0.00000 2.29715 R32 2.78274 -0.00000 0.00000 0.00000 0.00000 2.78275 R33 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 R34 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 R35 2.92591 0.00000 0.00000 0.00000 0.00000 2.92592 R36 2.90671 -0.00000 0.00000 0.00000 0.00000 2.90672 R37 2.90922 0.00000 0.00000 0.00000 0.00000 2.90922 R38 2.91387 -0.00000 0.00000 -0.00000 -0.00000 2.91386 R39 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 R40 2.90855 -0.00000 0.00000 -0.00000 -0.00000 2.90855 R41 2.90905 -0.00000 0.00000 -0.00000 -0.00000 2.90905 R42 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 R43 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 R44 2.90849 -0.00000 0.00000 0.00000 0.00000 2.90849 R45 2.08417 -0.00000 0.00000 0.00000 0.00000 2.08417 R46 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 R47 2.90940 -0.00000 0.00000 -0.00000 -0.00000 2.90940 R48 2.08782 -0.00000 0.00000 -0.00000 -0.00000 2.08782 R49 2.90954 -0.00000 0.00000 -0.00000 -0.00000 2.90954 R50 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 R51 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 R52 2.90911 -0.00000 0.00000 -0.00000 -0.00000 2.90911 R53 2.07986 -0.00000 0.00000 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D423 -0.38662 -0.00000 0.00000 -0.00085 -0.00085 -0.38747 D424 -2.50490 -0.00000 0.00000 -0.00094 -0.00094 -2.50584 D425 1.68747 -0.00000 0.00000 -0.00095 -0.00095 1.68651 D426 1.67699 0.00000 0.00000 -0.00088 -0.00088 1.67611 D427 -0.44130 0.00000 0.00000 -0.00097 -0.00097 -0.44226 D428 -2.53211 0.00000 0.00000 -0.00098 -0.00098 -2.53309 D429 -2.45114 -0.00000 0.00000 -0.00084 -0.00084 -2.45198 D430 1.71376 -0.00000 0.00000 -0.00093 -0.00093 1.71283 D431 -0.37706 -0.00000 0.00000 -0.00094 -0.00094 -0.37800 D432 -0.03275 0.00000 0.00000 0.00094 0.00094 -0.03180 D433 2.07055 -0.00000 0.00000 0.00104 0.00104 2.07159 D434 -2.10676 0.00000 0.00000 0.00108 0.00108 -2.10568 D435 -2.14248 0.00000 0.00000 0.00102 0.00102 -2.14146 D436 -0.03918 -0.00000 0.00000 0.00112 0.00112 -0.03806 D437 2.06669 -0.00000 0.00000 0.00116 0.00116 2.06786 D438 2.03026 0.00000 0.00000 0.00106 0.00106 2.03132 D439 -2.14962 -0.00000 0.00000 0.00116 0.00116 -2.14847 D440 -0.04375 -0.00000 0.00000 0.00119 0.00119 -0.04255 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003603 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-6.180137D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3472 -DE/DX = 0.0 ! ! R2 R(1,3) 1.285 -DE/DX = 0.0 ! ! R3 R(1,21) 1.4788 -DE/DX = 0.0 ! ! R4 R(1,26) 1.5537 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4122 -DE/DX = 0.0 ! ! R6 R(3,4) 1.9522 -DE/DX = 0.0 ! ! R7 R(4,5) 1.9537 -DE/DX = 0.0 ! ! R8 R(4,7) 2.1437 -DE/DX = 0.0 ! ! R9 R(4,8) 2.0547 -DE/DX = 0.0 ! ! R10 R(4,99) 2.0413 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2676 -DE/DX = 0.0 ! ! R12 R(5,14) 2.3064 -DE/DX = 0.0 ! ! R13 R(6,53) 1.5324 -DE/DX = 0.0 ! ! R14 R(6,73) 1.1238 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4263 -DE/DX = 0.0 ! ! R16 R(7,12) 1.4229 -DE/DX = 0.0 ! ! R17 R(8,15) 1.4322 -DE/DX = 0.0 ! ! R18 R(8,18) 1.4398 -DE/DX = 0.0 ! ! R19 R(9,10) 1.1074 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0992 -DE/DX = 0.0 ! ! R21 R(9,76) 1.5503 -DE/DX = 0.0 ! ! R22 R(12,13) 1.1107 -DE/DX = 0.0 ! ! R23 R(12,14) 1.0982 -DE/DX = 0.0 ! ! R24 R(12,77) 1.5287 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0982 -DE/DX = 0.0 ! ! R26 R(15,17) 1.1091 -DE/DX = 0.0 ! ! R27 R(15,74) 1.5245 -DE/DX = 0.0 ! ! R28 R(18,19) 1.1013 -DE/DX = 0.0 ! ! R29 R(18,20) 1.1042 -DE/DX = 0.0 ! ! R30 R(18,75) 1.5382 -DE/DX = 0.0 ! ! R31 R(21,22) 1.2156 -DE/DX = 0.0 ! ! R32 R(22,86) 1.4726 -DE/DX = 0.0 ! ! R33 R(23,24) 1.1056 -DE/DX = 0.0 ! ! R34 R(23,25) 1.1028 -DE/DX = 0.0 ! ! R35 R(23,26) 1.5483 -DE/DX = 0.0 ! ! R36 R(23,27) 1.5382 -DE/DX = 0.0 ! ! R37 R(26,32) 1.5395 -DE/DX = 0.0 ! ! R38 R(26,40) 1.542 -DE/DX = 0.0 ! ! R39 R(27,28) 1.1051 -DE/DX = 0.0 ! ! R40 R(27,29) 1.5391 -DE/DX = 0.0 ! ! R41 R(27,43) 1.5394 -DE/DX = 0.0 ! ! R42 R(29,30) 1.1059 -DE/DX = 0.0 ! ! R43 R(29,31) 1.1061 -DE/DX = 0.0 ! ! R44 R(29,35) 1.5391 -DE/DX = 0.0 ! ! R45 R(32,33) 1.1029 -DE/DX = 0.0 ! ! R46 R(32,34) 1.1046 -DE/DX = 0.0 ! ! R47 R(32,35) 1.5396 -DE/DX = 0.0 ! ! R48 R(35,36) 1.1048 -DE/DX = 0.0 ! ! R49 R(35,37) 1.5397 -DE/DX = 0.0 ! ! R50 R(37,38) 1.1061 -DE/DX = 0.0 ! ! R51 R(37,39) 1.1062 -DE/DX = 0.0 ! ! R52 R(37,46) 1.5394 -DE/DX = 0.0 ! ! R53 R(40,41) 1.1006 -DE/DX = 0.0 ! ! R54 R(40,42) 1.103 -DE/DX = 0.0 ! ! R55 R(40,46) 1.5372 -DE/DX = 0.0 ! ! R56 R(43,44) 1.1062 -DE/DX = 0.0 ! ! R57 R(43,45) 1.1062 -DE/DX = 0.0 ! ! R58 R(43,46) 1.5392 -DE/DX = 0.0 ! ! R59 R(46,47) 1.1051 -DE/DX = 0.0 ! ! R60 R(48,49) 1.103 -DE/DX = 0.0 ! ! R61 R(48,50) 1.1063 -DE/DX = 0.0 ! ! R62 R(48,51) 1.5382 -DE/DX = 0.0 ! ! R63 R(48,53) 1.5415 -DE/DX = 0.0 ! ! R64 R(51,52) 1.1046 -DE/DX = 0.0 ! ! R65 R(51,57) 1.5403 -DE/DX = 0.0 ! ! R66 R(51,65) 1.5391 -DE/DX = 0.0 ! ! R67 R(53,54) 1.5391 -DE/DX = 0.0 ! ! R68 R(53,68) 1.5525 -DE/DX = 0.0 ! ! R69 R(54,55) 1.1031 -DE/DX = 0.0 ! ! R70 R(54,56) 1.1033 -DE/DX = 0.0 ! ! R71 R(54,60) 1.5383 -DE/DX = 0.0 ! ! R72 R(57,58) 1.1059 -DE/DX = 0.0 ! ! R73 R(57,59) 1.1061 -DE/DX = 0.0 ! ! R74 R(57,60) 1.5402 -DE/DX = 0.0 ! ! R75 R(60,61) 1.1047 -DE/DX = 0.0 ! ! R76 R(60,62) 1.539 -DE/DX = 0.0 ! ! R77 R(62,63) 1.1058 -DE/DX = 0.0 ! ! R78 R(62,64) 1.1059 -DE/DX = 0.0 ! ! R79 R(62,71) 1.5393 -DE/DX = 0.0 ! ! R80 R(65,66) 1.1059 -DE/DX = 0.0 ! ! R81 R(65,67) 1.1059 -DE/DX = 0.0 ! ! R82 R(65,71) 1.5392 -DE/DX = 0.0 ! ! R83 R(68,69) 1.1064 -DE/DX = 0.0 ! ! R84 R(68,70) 1.1043 -DE/DX = 0.0 ! ! R85 R(68,71) 1.5387 -DE/DX = 0.0 ! ! R86 R(71,72) 1.1049 -DE/DX = 0.0 ! ! R87 R(74,75) 1.5356 -DE/DX = 0.0 ! ! R88 R(74,82) 1.1026 -DE/DX = 0.0 ! ! R89 R(74,83) 1.1022 -DE/DX = 0.0 ! ! R90 R(75,84) 1.1038 -DE/DX = 0.0 ! ! R91 R(75,85) 1.1022 -DE/DX = 0.0 ! ! R92 R(76,77) 1.5456 -DE/DX = 0.0 ! ! R93 R(76,78) 1.1024 -DE/DX = 0.0 ! ! R94 R(76,79) 1.1017 -DE/DX = 0.0 ! ! R95 R(77,80) 1.102 -DE/DX = 0.0 ! ! R96 R(77,81) 1.1026 -DE/DX = 0.0 ! ! R97 R(86,87) 1.5456 -DE/DX = 0.0 ! ! R98 R(86,91) 1.5437 -DE/DX = 0.0 ! ! R99 R(86,95) 1.5442 -DE/DX = 0.0 ! ! R100 R(87,88) 1.1051 -DE/DX = 0.0 ! ! R101 R(87,89) 1.1038 -DE/DX = 0.0 ! ! R102 R(87,90) 1.104 -DE/DX = 0.0 ! ! R103 R(91,92) 1.105 -DE/DX = 0.0 ! ! R104 R(91,93) 1.1039 -DE/DX = 0.0 ! ! R105 R(91,94) 1.1039 -DE/DX = 0.0 ! ! R106 R(95,96) 1.1039 -DE/DX = 0.0 ! ! R107 R(95,97) 1.1038 -DE/DX = 0.0 ! ! R108 R(95,98) 1.105 -DE/DX = 0.0 ! ! R109 R(99,100) 1.4214 -DE/DX = 0.0 ! ! R110 R(99,102) 1.4226 -DE/DX = 0.0 ! ! R111 R(100,101) 1.1092 -DE/DX = 0.0 ! ! R112 R(100,105) 1.538 -DE/DX = 0.0 ! ! R113 R(100,111) 1.098 -DE/DX = 0.0 ! ! R114 R(102,103) 1.1072 -DE/DX = 0.0 ! ! R115 R(102,104) 1.0985 -DE/DX = 0.0 ! ! R116 R(102,108) 1.5414 -DE/DX = 0.0 ! ! R117 R(105,106) 1.1016 -DE/DX = 0.0 ! ! R118 R(105,107) 1.1021 -DE/DX = 0.0 ! ! R119 R(105,108) 1.5533 -DE/DX = 0.0 ! ! R120 R(108,109) 1.1017 -DE/DX = 0.0 ! ! R121 R(108,110) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.5885 -DE/DX = 0.0 ! ! A2 A(2,1,21) 96.8766 -DE/DX = 0.0 ! ! A3 A(2,1,26) 101.9252 -DE/DX = 0.0 ! ! A4 A(3,1,21) 116.4554 -DE/DX = 0.0 ! ! A5 A(3,1,26) 116.5297 -DE/DX = 0.0 ! ! A6 A(21,1,26) 114.6868 -DE/DX = 0.0 ! ! A7 A(1,2,6) 140.6946 -DE/DX = 0.0 ! ! A8 A(1,3,4) 132.2633 -DE/DX = 0.0 ! ! A9 A(3,4,5) 89.3221 -DE/DX = 0.0 ! ! A10 A(3,4,8) 96.1551 -DE/DX = 0.0 ! ! A11 A(3,4,99) 92.7754 -DE/DX = 0.0 ! ! A12 A(5,4,7) 89.1483 -DE/DX = 0.0 ! ! A13 A(5,4,8) 110.511 -DE/DX = 0.0 ! ! A14 A(5,4,99) 138.2087 -DE/DX = 0.0 ! ! A15 A(7,4,8) 89.954 -DE/DX = 0.0 ! ! A16 A(7,4,99) 84.4182 -DE/DX = 0.0 ! ! A17 A(8,4,99) 110.7298 -DE/DX = 0.0 ! ! A18 A(4,5,6) 124.3618 -DE/DX = 0.0 ! ! A19 A(4,5,14) 92.4199 -DE/DX = 0.0 ! ! A20 A(6,5,14) 141.2666 -DE/DX = 0.0 ! ! A21 A(2,6,5) 105.9695 -DE/DX = 0.0 ! ! A22 A(2,6,53) 103.9097 -DE/DX = 0.0 ! ! A23 A(2,6,73) 92.1051 -DE/DX = 0.0 ! ! A24 A(5,6,53) 120.9527 -DE/DX = 0.0 ! ! A25 A(5,6,73) 117.3572 -DE/DX = 0.0 ! ! A26 A(53,6,73) 111.0289 -DE/DX = 0.0 ! ! A27 A(4,7,9) 121.6923 -DE/DX = 0.0 ! ! A28 A(4,7,12) 126.2157 -DE/DX = 0.0 ! ! A29 A(9,7,12) 108.2393 -DE/DX = 0.0 ! ! A30 A(4,8,15) 117.9402 -DE/DX = 0.0 ! ! A31 A(4,8,18) 110.799 -DE/DX = 0.0 ! ! A32 A(15,8,18) 110.0716 -DE/DX = 0.0 ! ! A33 A(7,9,10) 109.661 -DE/DX = 0.0 ! ! A34 A(7,9,11) 107.038 -DE/DX = 0.0 ! ! A35 A(7,9,76) 106.3788 -DE/DX = 0.0 ! ! A36 A(10,9,11) 108.776 -DE/DX = 0.0 ! ! A37 A(10,9,76) 111.1343 -DE/DX = 0.0 ! ! A38 A(11,9,76) 113.7031 -DE/DX = 0.0 ! ! A39 A(7,12,13) 109.9468 -DE/DX = 0.0 ! ! A40 A(7,12,14) 106.8823 -DE/DX = 0.0 ! ! A41 A(7,12,77) 104.0908 -DE/DX = 0.0 ! ! A42 A(13,12,14) 109.7019 -DE/DX = 0.0 ! ! A43 A(13,12,77) 111.041 -DE/DX = 0.0 ! ! A44 A(14,12,77) 114.8935 -DE/DX = 0.0 ! ! A45 A(5,14,12) 124.4812 -DE/DX = 0.0 ! ! A46 A(8,15,16) 107.3247 -DE/DX = 0.0 ! ! A47 A(8,15,17) 109.5573 -DE/DX = 0.0 ! ! A48 A(8,15,74) 104.7411 -DE/DX = 0.0 ! ! A49 A(16,15,17) 110.2552 -DE/DX = 0.0 ! ! A50 A(16,15,74) 113.1212 -DE/DX = 0.0 ! ! A51 A(17,15,74) 111.5695 -DE/DX = 0.0 ! ! A52 A(8,18,19) 107.3212 -DE/DX = 0.0 ! ! A53 A(8,18,20) 109.1986 -DE/DX = 0.0 ! ! A54 A(8,18,75) 106.4934 -DE/DX = 0.0 ! ! A55 A(19,18,20) 108.6491 -DE/DX = 0.0 ! ! A56 A(19,18,75) 112.6677 -DE/DX = 0.0 ! ! A57 A(20,18,75) 112.3305 -DE/DX = 0.0 ! ! A58 A(24,23,25) 107.4008 -DE/DX = 0.0 ! ! A59 A(24,23,26) 109.477 -DE/DX = 0.0 ! ! A60 A(24,23,27) 110.0855 -DE/DX = 0.0 ! ! A61 A(25,23,26) 108.7711 -DE/DX = 0.0 ! ! A62 A(25,23,27) 110.5344 -DE/DX = 0.0 ! ! A63 A(26,23,27) 110.5051 -DE/DX = 0.0 ! ! A64 A(1,26,23) 107.8337 -DE/DX = 0.0 ! ! A65 A(1,26,32) 113.7644 -DE/DX = 0.0 ! ! A66 A(1,26,40) 109.3015 -DE/DX = 0.0 ! ! A67 A(23,26,32) 108.2654 -DE/DX = 0.0 ! ! A68 A(23,26,40) 108.2981 -DE/DX = 0.0 ! ! A69 A(32,26,40) 109.2337 -DE/DX = 0.0 ! ! A70 A(23,27,28) 109.3043 -DE/DX = 0.0 ! ! A71 A(23,27,29) 109.3663 -DE/DX = 0.0 ! ! A72 A(23,27,43) 109.42 -DE/DX = 0.0 ! ! A73 A(28,27,29) 109.6423 -DE/DX = 0.0 ! ! A74 A(28,27,43) 109.6476 -DE/DX = 0.0 ! ! A75 A(29,27,43) 109.4462 -DE/DX = 0.0 ! ! A76 A(27,29,30) 109.9743 -DE/DX = 0.0 ! ! A77 A(27,29,31) 110.1627 -DE/DX = 0.0 ! ! A78 A(27,29,35) 109.4046 -DE/DX = 0.0 ! ! A79 A(30,29,31) 107.1879 -DE/DX = 0.0 ! ! A80 A(30,29,35) 109.9662 -DE/DX = 0.0 ! ! A81 A(31,29,35) 110.1211 -DE/DX = 0.0 ! ! A82 A(26,32,33) 109.8566 -DE/DX = 0.0 ! ! A83 A(26,32,34) 109.9065 -DE/DX = 0.0 ! ! A84 A(26,32,35) 110.4323 -DE/DX = 0.0 ! ! A85 A(33,32,34) 106.9857 -DE/DX = 0.0 ! ! A86 A(33,32,35) 109.5071 -DE/DX = 0.0 ! ! A87 A(34,32,35) 110.0885 -DE/DX = 0.0 ! ! A88 A(29,35,32) 109.4864 -DE/DX = 0.0 ! ! A89 A(29,35,36) 109.6249 -DE/DX = 0.0 ! ! A90 A(29,35,37) 109.4496 -DE/DX = 0.0 ! ! A91 A(32,35,36) 109.2437 -DE/DX = 0.0 ! ! A92 A(32,35,37) 109.4094 -DE/DX = 0.0 ! ! A93 A(36,35,37) 109.613 -DE/DX = 0.0 ! ! A94 A(35,37,38) 110.0652 -DE/DX = 0.0 ! ! A95 A(35,37,39) 109.9388 -DE/DX = 0.0 ! ! A96 A(35,37,46) 109.4757 -DE/DX = 0.0 ! ! A97 A(38,37,39) 107.1537 -DE/DX = 0.0 ! ! A98 A(38,37,46) 110.2468 -DE/DX = 0.0 ! ! A99 A(39,37,46) 109.9339 -DE/DX = 0.0 ! ! A100 A(26,40,41) 108.9064 -DE/DX = 0.0 ! ! A101 A(26,40,42) 109.4939 -DE/DX = 0.0 ! ! A102 A(26,40,46) 110.491 -DE/DX = 0.0 ! ! A103 A(41,40,42) 106.8025 -DE/DX = 0.0 ! ! A104 A(41,40,46) 110.7469 -DE/DX = 0.0 ! ! A105 A(42,40,46) 110.3154 -DE/DX = 0.0 ! ! A106 A(27,43,44) 109.9476 -DE/DX = 0.0 ! ! A107 A(27,43,45) 110.088 -DE/DX = 0.0 ! ! A108 A(27,43,46) 109.4641 -DE/DX = 0.0 ! ! A109 A(44,43,45) 107.2123 -DE/DX = 0.0 ! ! A110 A(44,43,46) 109.8498 -DE/DX = 0.0 ! ! A111 A(45,43,46) 110.2531 -DE/DX = 0.0 ! ! A112 A(37,46,40) 109.517 -DE/DX = 0.0 ! ! A113 A(37,46,43) 109.5156 -DE/DX = 0.0 ! ! A114 A(37,46,47) 109.6423 -DE/DX = 0.0 ! ! A115 A(40,46,43) 109.2555 -DE/DX = 0.0 ! ! A116 A(40,46,47) 109.3268 -DE/DX = 0.0 ! ! A117 A(43,46,47) 109.5692 -DE/DX = 0.0 ! ! A118 A(49,48,50) 106.69 -DE/DX = 0.0 ! ! A119 A(49,48,51) 110.0728 -DE/DX = 0.0 ! ! A120 A(49,48,53) 109.9781 -DE/DX = 0.0 ! ! A121 A(50,48,51) 110.0635 -DE/DX = 0.0 ! ! A122 A(50,48,53) 109.5544 -DE/DX = 0.0 ! ! A123 A(51,48,53) 110.4109 -DE/DX = 0.0 ! ! A124 A(48,51,52) 109.3686 -DE/DX = 0.0 ! ! A125 A(48,51,57) 109.3253 -DE/DX = 0.0 ! ! A126 A(48,51,65) 109.4052 -DE/DX = 0.0 ! ! A127 A(52,51,57) 109.6076 -DE/DX = 0.0 ! ! A128 A(52,51,65) 109.6388 -DE/DX = 0.0 ! ! A129 A(57,51,65) 109.4811 -DE/DX = 0.0 ! ! A130 A(6,53,48) 111.2034 -DE/DX = 0.0 ! ! A131 A(6,53,54) 112.7228 -DE/DX = 0.0 ! ! A132 A(6,53,68) 106.7895 -DE/DX = 0.0 ! ! A133 A(48,53,54) 109.6057 -DE/DX = 0.0 ! ! A134 A(48,53,68) 108.1288 -DE/DX = 0.0 ! ! A135 A(54,53,68) 108.2075 -DE/DX = 0.0 ! ! A136 A(53,54,55) 109.6488 -DE/DX = 0.0 ! ! A137 A(53,54,56) 109.3449 -DE/DX = 0.0 ! ! A138 A(53,54,60) 110.3663 -DE/DX = 0.0 ! ! A139 A(55,54,56) 107.0162 -DE/DX = 0.0 ! ! A140 A(55,54,60) 109.7228 -DE/DX = 0.0 ! ! A141 A(56,54,60) 110.6778 -DE/DX = 0.0 ! ! A142 A(51,57,58) 110.0525 -DE/DX = 0.0 ! ! A143 A(51,57,59) 109.9466 -DE/DX = 0.0 ! ! A144 A(51,57,60) 109.6243 -DE/DX = 0.0 ! ! A145 A(58,57,59) 107.1498 -DE/DX = 0.0 ! ! A146 A(58,57,60) 110.1176 -DE/DX = 0.0 ! ! A147 A(59,57,60) 109.9187 -DE/DX = 0.0 ! ! A148 A(54,60,57) 109.2815 -DE/DX = 0.0 ! ! A149 A(54,60,61) 109.3271 -DE/DX = 0.0 ! ! A150 A(54,60,62) 109.4967 -DE/DX = 0.0 ! ! A151 A(57,60,61) 109.5863 -DE/DX = 0.0 ! ! A152 A(57,60,62) 109.509 -DE/DX = 0.0 ! ! A153 A(61,60,62) 109.626 -DE/DX = 0.0 ! ! A154 A(60,62,63) 109.9556 -DE/DX = 0.0 ! ! A155 A(60,62,64) 110.1569 -DE/DX = 0.0 ! ! A156 A(60,62,71) 109.464 -DE/DX = 0.0 ! ! A157 A(63,62,64) 107.1916 -DE/DX = 0.0 ! ! A158 A(63,62,71) 109.9994 -DE/DX = 0.0 ! ! A159 A(64,62,71) 110.0477 -DE/DX = 0.0 ! ! A160 A(51,65,66) 109.9604 -DE/DX = 0.0 ! ! A161 A(51,65,67) 110.1552 -DE/DX = 0.0 ! ! A162 A(51,65,71) 109.4577 -DE/DX = 0.0 ! ! A163 A(66,65,67) 107.1693 -DE/DX = 0.0 ! ! A164 A(66,65,71) 110.0263 -DE/DX = 0.0 ! ! A165 A(67,65,71) 110.0463 -DE/DX = 0.0 ! ! A166 A(53,68,69) 109.4924 -DE/DX = 0.0 ! ! A167 A(53,68,70) 109.0738 -DE/DX = 0.0 ! ! A168 A(53,68,71) 110.4329 -DE/DX = 0.0 ! ! A169 A(69,68,70) 107.2493 -DE/DX = 0.0 ! ! A170 A(69,68,71) 110.1482 -DE/DX = 0.0 ! ! A171 A(70,68,71) 110.3794 -DE/DX = 0.0 ! ! A172 A(62,71,65) 109.4373 -DE/DX = 0.0 ! ! A173 A(62,71,68) 109.2605 -DE/DX = 0.0 ! ! A174 A(62,71,72) 109.6826 -DE/DX = 0.0 ! ! A175 A(65,71,68) 109.5405 -DE/DX = 0.0 ! ! A176 A(65,71,72) 109.6767 -DE/DX = 0.0 ! ! A177 A(68,71,72) 109.2289 -DE/DX = 0.0 ! ! A178 A(15,74,75) 101.7396 -DE/DX = 0.0 ! ! A179 A(15,74,82) 113.0353 -DE/DX = 0.0 ! ! A180 A(15,74,83) 109.0839 -DE/DX = 0.0 ! ! A181 A(75,74,82) 113.249 -DE/DX = 0.0 ! ! A182 A(75,74,83) 110.987 -DE/DX = 0.0 ! ! A183 A(82,74,83) 108.5933 -DE/DX = 0.0 ! ! A184 A(18,75,74) 102.9073 -DE/DX = 0.0 ! ! A185 A(18,75,84) 110.6053 -DE/DX = 0.0 ! ! A186 A(18,75,85) 112.0845 -DE/DX = 0.0 ! ! A187 A(74,75,84) 110.3349 -DE/DX = 0.0 ! ! A188 A(74,75,85) 113.0233 -DE/DX = 0.0 ! ! A189 A(84,75,85) 107.8716 -DE/DX = 0.0 ! ! A190 A(9,76,77) 103.8988 -DE/DX = 0.0 ! ! A191 A(9,76,78) 110.6252 -DE/DX = 0.0 ! ! A192 A(9,76,79) 111.9467 -DE/DX = 0.0 ! ! A193 A(77,76,78) 111.1308 -DE/DX = 0.0 ! ! A194 A(77,76,79) 111.8569 -DE/DX = 0.0 ! ! A195 A(78,76,79) 107.4326 -DE/DX = 0.0 ! ! A196 A(12,77,76) 102.5998 -DE/DX = 0.0 ! ! A197 A(12,77,80) 112.8405 -DE/DX = 0.0 ! ! A198 A(12,77,81) 109.4994 -DE/DX = 0.0 ! ! A199 A(76,77,80) 112.9978 -DE/DX = 0.0 ! ! A200 A(76,77,81) 110.7087 -DE/DX = 0.0 ! ! A201 A(80,77,81) 108.1221 -DE/DX = 0.0 ! ! A202 A(22,86,87) 108.606 -DE/DX = 0.0 ! ! A203 A(22,86,91) 109.574 -DE/DX = 0.0 ! ! A204 A(22,86,95) 109.4707 -DE/DX = 0.0 ! ! A205 A(87,86,91) 109.7127 -DE/DX = 0.0 ! ! A206 A(87,86,95) 109.6185 -DE/DX = 0.0 ! ! A207 A(91,86,95) 109.8387 -DE/DX = 0.0 ! ! A208 A(86,87,88) 110.1742 -DE/DX = 0.0 ! ! A209 A(86,87,89) 110.7351 -DE/DX = 0.0 ! ! A210 A(86,87,90) 110.7971 -DE/DX = 0.0 ! ! A211 A(88,87,89) 108.4702 -DE/DX = 0.0 ! ! A212 A(88,87,90) 108.4634 -DE/DX = 0.0 ! ! A213 A(89,87,90) 108.1223 -DE/DX = 0.0 ! ! A214 A(86,91,92) 110.1692 -DE/DX = 0.0 ! ! A215 A(86,91,93) 110.7963 -DE/DX = 0.0 ! ! A216 A(86,91,94) 110.8546 -DE/DX = 0.0 ! ! A217 A(92,91,93) 108.3862 -DE/DX = 0.0 ! ! A218 A(92,91,94) 108.3637 -DE/DX = 0.0 ! ! A219 A(93,91,94) 108.187 -DE/DX = 0.0 ! ! A220 A(86,95,96) 110.8562 -DE/DX = 0.0 ! ! A221 A(86,95,97) 110.7593 -DE/DX = 0.0 ! ! A222 A(86,95,98) 110.1433 -DE/DX = 0.0 ! ! A223 A(96,95,97) 108.2097 -DE/DX = 0.0 ! ! A224 A(96,95,98) 108.365 -DE/DX = 0.0 ! ! A225 A(97,95,98) 108.426 -DE/DX = 0.0 ! ! A226 A(4,99,100) 129.7588 -DE/DX = 0.0 ! ! A227 A(4,99,102) 123.4398 -DE/DX = 0.0 ! ! A228 A(100,99,102) 106.1802 -DE/DX = 0.0 ! ! A229 A(99,100,101) 109.2909 -DE/DX = 0.0 ! ! A230 A(99,100,105) 104.8375 -DE/DX = 0.0 ! ! A231 A(99,100,111) 107.5516 -DE/DX = 0.0 ! ! A232 A(101,100,105) 110.9841 -DE/DX = 0.0 ! ! A233 A(101,100,111) 109.1126 -DE/DX = 0.0 ! ! A234 A(105,100,111) 114.8295 -DE/DX = 0.0 ! ! A235 A(99,102,103) 109.3747 -DE/DX = 0.0 ! ! A236 A(99,102,104) 107.952 -DE/DX = 0.0 ! ! A237 A(99,102,108) 104.9842 -DE/DX = 0.0 ! ! A238 A(103,102,104) 108.382 -DE/DX = 0.0 ! ! A239 A(103,102,108) 111.3189 -DE/DX = 0.0 ! ! A240 A(104,102,108) 114.6532 -DE/DX = 0.0 ! ! A241 A(100,105,106) 111.7241 -DE/DX = 0.0 ! ! A242 A(100,105,107) 110.3846 -DE/DX = 0.0 ! ! A243 A(100,105,108) 103.3829 -DE/DX = 0.0 ! ! A244 A(106,105,107) 107.798 -DE/DX = 0.0 ! ! A245 A(106,105,108) 112.862 -DE/DX = 0.0 ! ! A246 A(107,105,108) 110.6902 -DE/DX = 0.0 ! ! A247 A(102,108,105) 103.6673 -DE/DX = 0.0 ! ! A248 A(102,108,109) 111.3671 -DE/DX = 0.0 ! ! A249 A(102,108,110) 110.7565 -DE/DX = 0.0 ! ! A250 A(105,108,109) 112.6406 -DE/DX = 0.0 ! ! A251 A(105,108,110) 110.7625 -DE/DX = 0.0 ! ! A252 A(109,108,110) 107.6732 -DE/DX = 0.0 ! ! A253 L(3,4,7,5,-1) 178.4705 -DE/DX = 0.0 ! ! A254 L(1,21,22,15,-1) 176.0925 -DE/DX = 0.0 ! ! A255 L(21,22,86,48,-1) 178.7134 -DE/DX = 0.0 ! ! A256 L(3,4,7,5,-2) 185.951 -DE/DX = 0.0 ! ! A257 L(1,21,22,15,-2) 176.2173 -DE/DX = 0.0 ! ! A258 L(21,22,86,48,-2) 181.5581 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -22.972 -DE/DX = 0.0 ! ! D2 D(21,1,2,6) 97.3024 -DE/DX = 0.0 ! ! D3 D(26,1,2,6) -145.6048 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) -15.6374 -DE/DX = 0.0 ! ! D5 D(21,1,3,4) -122.3624 -DE/DX = 0.0 ! ! D6 D(26,1,3,4) 97.2984 -DE/DX = 0.0 ! ! D7 D(2,1,86,87) -27.7957 -DE/DX = 0.0 ! ! D8 D(2,1,86,91) 91.6574 -DE/DX = 0.0 ! ! D9 D(2,1,86,95) -145.9934 -DE/DX = 0.0 ! ! D10 D(3,1,86,87) 82.6495 -DE/DX = 0.0 ! ! D11 D(3,1,86,91) -157.8973 -DE/DX = 0.0 ! ! D12 D(3,1,86,95) -35.5481 -DE/DX = 0.0 ! ! D13 D(26,1,86,87) -133.9825 -DE/DX = 0.0 ! ! D14 D(26,1,86,91) -14.5293 -DE/DX = 0.0 ! ! D15 D(26,1,86,95) 107.8199 -DE/DX = 0.0 ! ! D16 D(2,1,26,23) -176.0678 -DE/DX = 0.0 ! ! D17 D(2,1,26,32) -55.9755 -DE/DX = 0.0 ! ! D18 D(2,1,26,40) 66.4081 -DE/DX = 0.0 ! ! D19 D(3,1,26,23) 68.3651 -DE/DX = 0.0 ! ! D20 D(3,1,26,32) -171.5425 -DE/DX = 0.0 ! ! D21 D(3,1,26,40) -49.1589 -DE/DX = 0.0 ! ! D22 D(21,1,26,23) -72.667 -DE/DX = 0.0 ! ! D23 D(21,1,26,32) 47.4253 -DE/DX = 0.0 ! ! D24 D(21,1,26,40) 169.8089 -DE/DX = 0.0 ! ! D25 D(1,2,6,5) 56.038 -DE/DX = 0.0 ! ! D26 D(1,2,6,53) -175.4991 -DE/DX = 0.0 ! ! D27 D(1,2,6,73) -63.2254 -DE/DX = 0.0 ! ! D28 D(1,3,4,5) 13.5094 -DE/DX = 0.0 ! ! D29 D(1,3,4,8) 124.0681 -DE/DX = 0.0 ! ! D30 D(1,3,4,99) -124.7298 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 23.7056 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -169.2072 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) -162.2454 -DE/DX = 0.0 ! ! D34 D(7,4,5,14) 4.8418 -DE/DX = 0.0 ! ! D35 D(8,4,5,6) -72.6131 -DE/DX = 0.0 ! ! D36 D(8,4,5,14) 94.4741 -DE/DX = 0.0 ! ! D37 D(99,4,5,6) 117.1125 -DE/DX = 0.0 ! ! D38 D(99,4,5,14) -75.8003 -DE/DX = 0.0 ! ! D39 D(5,4,7,9) 151.3827 -DE/DX = 0.0 ! ! D40 D(5,4,7,12) -3.8575 -DE/DX = 0.0 ! ! D41 D(8,4,7,9) 40.8687 -DE/DX = 0.0 ! ! D42 D(8,4,7,12) -114.3716 -DE/DX = 0.0 ! ! D43 D(99,4,7,9) -69.9693 -DE/DX = 0.0 ! ! D44 D(99,4,7,12) 134.7904 -DE/DX = 0.0 ! ! D45 D(3,4,8,15) 15.761 -DE/DX = 0.0 ! ! D46 D(3,4,8,18) -112.3375 -DE/DX = 0.0 ! ! D47 D(5,4,8,15) 107.3448 -DE/DX = 0.0 ! ! D48 D(5,4,8,18) -20.7537 -DE/DX = 0.0 ! ! D49 D(7,4,8,15) -163.5817 -DE/DX = 0.0 ! ! D50 D(7,4,8,18) 68.3198 -DE/DX = 0.0 ! ! D51 D(99,4,8,15) -79.5687 -DE/DX = 0.0 ! ! D52 D(99,4,8,18) 152.3328 -DE/DX = 0.0 ! ! D53 D(3,4,99,100) 132.0986 -DE/DX = 0.0 ! ! D54 D(3,4,99,102) -37.5718 -DE/DX = 0.0 ! ! D55 D(5,4,99,100) 40.0089 -DE/DX = 0.0 ! ! D56 D(5,4,99,102) -129.6615 -DE/DX = 0.0 ! ! D57 D(7,4,99,100) -42.4204 -DE/DX = 0.0 ! ! D58 D(7,4,99,102) 147.9092 -DE/DX = 0.0 ! ! D59 D(8,4,99,100) -130.2513 -DE/DX = 0.0 ! ! D60 D(8,4,99,102) 60.0783 -DE/DX = 0.0 ! ! D61 D(4,5,6,2) -46.7967 -DE/DX = 0.0 ! ! D62 D(4,5,6,53) -164.3898 -DE/DX = 0.0 ! ! D63 D(4,5,6,73) 54.2193 -DE/DX = 0.0 ! ! D64 D(14,5,6,2) 154.109 -DE/DX = 0.0 ! ! D65 D(14,5,6,53) 36.516 -DE/DX = 0.0 ! ! D66 D(14,5,6,73) -104.875 -DE/DX = 0.0 ! ! D67 D(4,5,14,12) -11.0483 -DE/DX = 0.0 ! ! D68 D(6,5,14,12) 151.8048 -DE/DX = 0.0 ! ! D69 D(2,6,53,48) 53.5094 -DE/DX = 0.0 ! ! D70 D(2,6,53,54) -70.0402 -DE/DX = 0.0 ! ! D71 D(2,6,53,68) 171.2622 -DE/DX = 0.0 ! ! D72 D(5,6,53,48) 172.1315 -DE/DX = 0.0 ! ! D73 D(5,6,53,54) 48.582 -DE/DX = 0.0 ! ! D74 D(5,6,53,68) -70.1157 -DE/DX = 0.0 ! ! D75 D(73,6,53,48) -44.2927 -DE/DX = 0.0 ! ! D76 D(73,6,53,54) -167.8422 -DE/DX = 0.0 ! ! D77 D(73,6,53,68) 73.4602 -DE/DX = 0.0 ! ! D78 D(4,7,9,10) 106.5871 -DE/DX = 0.0 ! ! D79 D(4,7,9,11) -11.2513 -DE/DX = 0.0 ! ! D80 D(4,7,9,76) -133.1424 -DE/DX = 0.0 ! ! D81 D(12,7,9,10) -94.2538 -DE/DX = 0.0 ! ! D82 D(12,7,9,11) 147.9079 -DE/DX = 0.0 ! ! D83 D(12,7,9,76) 26.0168 -DE/DX = 0.0 ! ! D84 D(4,7,12,13) -122.1928 -DE/DX = 0.0 ! ! D85 D(4,7,12,14) -3.1847 -DE/DX = 0.0 ! ! D86 D(4,7,12,77) 118.8016 -DE/DX = 0.0 ! ! D87 D(9,7,12,13) 79.8446 -DE/DX = 0.0 ! ! D88 D(9,7,12,14) -161.1472 -DE/DX = 0.0 ! ! D89 D(9,7,12,77) -39.1609 -DE/DX = 0.0 ! ! D90 D(4,8,15,16) 18.2137 -DE/DX = 0.0 ! ! D91 D(4,8,15,17) 137.9279 -DE/DX = 0.0 ! ! D92 D(4,8,15,74) -102.2779 -DE/DX = 0.0 ! ! D93 D(18,8,15,16) 146.6558 -DE/DX = 0.0 ! ! D94 D(18,8,15,17) -93.63 -DE/DX = 0.0 ! ! D95 D(18,8,15,74) 26.1642 -DE/DX = 0.0 ! ! D96 D(4,8,18,19) 7.2056 -DE/DX = 0.0 ! ! D97 D(4,8,18,20) -110.3936 -DE/DX = 0.0 ! ! D98 D(4,8,18,75) 128.0934 -DE/DX = 0.0 ! ! D99 D(15,8,18,19) -125.0479 -DE/DX = 0.0 ! ! D100 D(15,8,18,20) 117.3528 -DE/DX = 0.0 ! ! D101 D(15,8,18,75) -4.1601 -DE/DX = 0.0 ! ! D102 D(7,9,76,77) -2.4528 -DE/DX = 0.0 ! ! D103 D(7,9,76,78) -121.7895 -DE/DX = 0.0 ! ! D104 D(7,9,76,79) 118.424 -DE/DX = 0.0 ! ! D105 D(10,9,76,77) 116.8608 -DE/DX = 0.0 ! ! D106 D(10,9,76,78) -2.4759 -DE/DX = 0.0 ! ! D107 D(10,9,76,79) -122.2624 -DE/DX = 0.0 ! ! D108 D(11,9,76,77) -120.0062 -DE/DX = 0.0 ! ! D109 D(11,9,76,78) 120.6571 -DE/DX = 0.0 ! ! D110 D(11,9,76,79) 0.8706 -DE/DX = 0.0 ! ! D111 D(7,12,14,5) 8.7732 -DE/DX = 0.0 ! ! D112 D(13,12,14,5) 127.94 -DE/DX = 0.0 ! ! D113 D(77,12,14,5) -106.1445 -DE/DX = 0.0 ! ! D114 D(7,12,77,76) 35.5044 -DE/DX = 0.0 ! ! D115 D(7,12,77,80) 157.4116 -DE/DX = 0.0 ! ! D116 D(7,12,77,81) -82.1114 -DE/DX = 0.0 ! ! D117 D(13,12,77,76) -82.752 -DE/DX = 0.0 ! ! D118 D(13,12,77,80) 39.1552 -DE/DX = 0.0 ! ! D119 D(13,12,77,81) 159.6322 -DE/DX = 0.0 ! ! D120 D(14,12,77,76) 152.0279 -DE/DX = 0.0 ! ! D121 D(14,12,77,80) -86.0648 -DE/DX = 0.0 ! ! D122 D(14,12,77,81) 34.4121 -DE/DX = 0.0 ! ! D123 D(8,15,74,75) -36.9499 -DE/DX = 0.0 ! ! D124 D(8,15,74,82) -158.7162 -DE/DX = 0.0 ! ! D125 D(8,15,74,83) 80.3712 -DE/DX = 0.0 ! ! D126 D(16,15,74,75) -153.5113 -DE/DX = 0.0 ! ! D127 D(16,15,74,82) 84.7225 -DE/DX = 0.0 ! ! D128 D(16,15,74,83) -36.1902 -DE/DX = 0.0 ! ! D129 D(17,15,74,75) 81.4888 -DE/DX = 0.0 ! ! D130 D(17,15,74,82) -40.2774 -DE/DX = 0.0 ! ! D131 D(17,15,74,83) -161.19 -DE/DX = 0.0 ! ! D132 D(8,18,75,74) -19.167 -DE/DX = 0.0 ! ! D133 D(8,18,75,84) 98.6754 -DE/DX = 0.0 ! ! D134 D(8,18,75,85) -140.9023 -DE/DX = 0.0 ! ! D135 D(19,18,75,74) 98.2302 -DE/DX = 0.0 ! ! D136 D(19,18,75,84) -143.9274 -DE/DX = 0.0 ! ! D137 D(19,18,75,85) -23.5051 -DE/DX = 0.0 ! ! D138 D(20,18,75,74) -138.6641 -DE/DX = 0.0 ! ! D139 D(20,18,75,84) -20.8216 -DE/DX = 0.0 ! ! D140 D(20,18,75,85) 99.6006 -DE/DX = 0.0 ! ! D141 D(24,23,26,1) 61.4167 -DE/DX = 0.0 ! ! D142 D(24,23,26,32) -62.0848 -DE/DX = 0.0 ! ! D143 D(24,23,26,40) 179.5874 -DE/DX = 0.0 ! ! D144 D(25,23,26,1) -55.6626 -DE/DX = 0.0 ! ! D145 D(25,23,26,32) -179.1641 -DE/DX = 0.0 ! ! D146 D(25,23,26,40) 62.508 -DE/DX = 0.0 ! ! D147 D(27,23,26,1) -177.1722 -DE/DX = 0.0 ! ! D148 D(27,23,26,32) 59.3263 -DE/DX = 0.0 ! ! D149 D(27,23,26,40) -59.0016 -DE/DX = 0.0 ! ! D150 D(24,23,27,28) -59.0673 -DE/DX = 0.0 ! ! D151 D(24,23,27,29) 60.9761 -DE/DX = 0.0 ! ! D152 D(24,23,27,43) -179.1499 -DE/DX = 0.0 ! ! D153 D(25,23,27,28) 59.4217 -DE/DX = 0.0 ! ! D154 D(25,23,27,29) 179.465 -DE/DX = 0.0 ! ! D155 D(25,23,27,43) -60.6609 -DE/DX = 0.0 ! ! D156 D(26,23,27,28) 179.8826 -DE/DX = 0.0 ! ! D157 D(26,23,27,29) -60.074 -DE/DX = 0.0 ! ! D158 D(26,23,27,43) 59.8 -DE/DX = 0.0 ! ! D159 D(1,26,32,33) 59.9568 -DE/DX = 0.0 ! ! D160 D(1,26,32,34) -57.5022 -DE/DX = 0.0 ! ! D161 D(1,26,32,35) -179.1522 -DE/DX = 0.0 ! ! D162 D(23,26,32,33) 179.8052 -DE/DX = 0.0 ! ! D163 D(23,26,32,34) 62.3462 -DE/DX = 0.0 ! ! D164 D(23,26,32,35) -59.3038 -DE/DX = 0.0 ! ! D165 D(40,26,32,33) -62.4641 -DE/DX = 0.0 ! ! D166 D(40,26,32,34) -179.9231 -DE/DX = 0.0 ! ! D167 D(40,26,32,35) 58.4269 -DE/DX = 0.0 ! ! D168 D(1,26,40,41) 54.7533 -DE/DX = 0.0 ! ! D169 D(1,26,40,42) -61.6947 -DE/DX = 0.0 ! ! D170 D(1,26,40,46) 176.6055 -DE/DX = 0.0 ! ! D171 D(23,26,40,41) -62.4783 -DE/DX = 0.0 ! ! D172 D(23,26,40,42) -178.9263 -DE/DX = 0.0 ! ! D173 D(23,26,40,46) 59.3739 -DE/DX = 0.0 ! ! D174 D(32,26,40,41) 179.8116 -DE/DX = 0.0 ! ! D175 D(32,26,40,42) 63.3636 -DE/DX = 0.0 ! ! D176 D(32,26,40,46) -58.3363 -DE/DX = 0.0 ! ! D177 D(23,27,29,30) -61.2003 -DE/DX = 0.0 ! ! D178 D(23,27,29,31) -179.1312 -DE/DX = 0.0 ! ! D179 D(23,27,29,35) 59.679 -DE/DX = 0.0 ! ! D180 D(28,27,29,30) 58.6356 -DE/DX = 0.0 ! ! D181 D(28,27,29,31) -59.2953 -DE/DX = 0.0 ! ! D182 D(28,27,29,35) 179.5148 -DE/DX = 0.0 ! ! D183 D(43,27,29,30) 178.9417 -DE/DX = 0.0 ! ! D184 D(43,27,29,31) 61.0108 -DE/DX = 0.0 ! ! D185 D(43,27,29,35) -60.179 -DE/DX = 0.0 ! ! D186 D(23,27,43,44) 60.9899 -DE/DX = 0.0 ! ! D187 D(23,27,43,45) 178.8892 -DE/DX = 0.0 ! ! D188 D(23,27,43,46) -59.7665 -DE/DX = 0.0 ! ! D189 D(28,27,43,44) -58.8821 -DE/DX = 0.0 ! ! D190 D(28,27,43,45) 59.0171 -DE/DX = 0.0 ! ! D191 D(28,27,43,46) -179.6386 -DE/DX = 0.0 ! ! D192 D(29,27,43,44) -179.185 -DE/DX = 0.0 ! ! D193 D(29,27,43,45) -61.2858 -DE/DX = 0.0 ! ! D194 D(29,27,43,46) 60.0585 -DE/DX = 0.0 ! ! D195 D(27,29,35,32) -59.7741 -DE/DX = 0.0 ! ! D196 D(27,29,35,36) -179.5987 -DE/DX = 0.0 ! ! D197 D(27,29,35,37) 60.1463 -DE/DX = 0.0 ! ! D198 D(30,29,35,32) 61.1101 -DE/DX = 0.0 ! ! D199 D(30,29,35,36) -58.7146 -DE/DX = 0.0 ! ! D200 D(30,29,35,37) -178.9696 -DE/DX = 0.0 ! ! D201 D(31,29,35,32) 179.0109 -DE/DX = 0.0 ! ! D202 D(31,29,35,36) 59.1862 -DE/DX = 0.0 ! ! D203 D(31,29,35,37) -61.0688 -DE/DX = 0.0 ! ! D204 D(26,32,35,29) 60.3113 -DE/DX = 0.0 ! ! D205 D(26,32,35,36) -179.6305 -DE/DX = 0.0 ! ! D206 D(26,32,35,37) -59.6337 -DE/DX = 0.0 ! ! D207 D(33,32,35,29) -178.5896 -DE/DX = 0.0 ! ! D208 D(33,32,35,36) -58.5314 -DE/DX = 0.0 ! ! D209 D(33,32,35,37) 61.4654 -DE/DX = 0.0 ! ! D210 D(34,32,35,29) -61.231 -DE/DX = 0.0 ! ! D211 D(34,32,35,36) 58.8272 -DE/DX = 0.0 ! ! D212 D(34,32,35,37) 178.824 -DE/DX = 0.0 ! ! D213 D(29,35,37,38) 61.331 -DE/DX = 0.0 ! ! D214 D(29,35,37,39) 179.1395 -DE/DX = 0.0 ! ! D215 D(29,35,37,46) -59.9984 -DE/DX = 0.0 ! ! D216 D(32,35,37,38) -178.7015 -DE/DX = 0.0 ! ! D217 D(32,35,37,39) -60.893 -DE/DX = 0.0 ! ! D218 D(32,35,37,46) 59.9691 -DE/DX = 0.0 ! ! D219 D(36,35,37,38) -58.9313 -DE/DX = 0.0 ! ! D220 D(36,35,37,39) 58.8772 -DE/DX = 0.0 ! ! D221 D(36,35,37,46) 179.7393 -DE/DX = 0.0 ! ! D222 D(35,37,46,40) -59.9091 -DE/DX = 0.0 ! ! D223 D(35,37,46,43) 59.8819 -DE/DX = 0.0 ! ! D224 D(35,37,46,47) -179.8652 -DE/DX = 0.0 ! ! D225 D(38,37,46,40) 178.8712 -DE/DX = 0.0 ! ! D226 D(38,37,46,43) -61.3378 -DE/DX = 0.0 ! ! D227 D(38,37,46,47) 58.9151 -DE/DX = 0.0 ! ! D228 D(39,37,46,40) 60.9559 -DE/DX = 0.0 ! ! D229 D(39,37,46,43) -179.253 -DE/DX = 0.0 ! ! D230 D(39,37,46,47) -59.0001 -DE/DX = 0.0 ! ! D231 D(26,40,46,37) 59.4094 -DE/DX = 0.0 ! ! D232 D(26,40,46,43) -60.541 -DE/DX = 0.0 ! ! D233 D(26,40,46,47) 179.5584 -DE/DX = 0.0 ! ! D234 D(41,40,46,37) -179.8297 -DE/DX = 0.0 ! ! D235 D(41,40,46,43) 60.22 -DE/DX = 0.0 ! ! D236 D(41,40,46,47) -59.6807 -DE/DX = 0.0 ! ! D237 D(42,40,46,37) -61.8043 -DE/DX = 0.0 ! ! D238 D(42,40,46,43) 178.2454 -DE/DX = 0.0 ! ! D239 D(42,40,46,47) 58.3448 -DE/DX = 0.0 ! ! D240 D(27,43,46,37) -59.9096 -DE/DX = 0.0 ! ! D241 D(27,43,46,40) 60.0416 -DE/DX = 0.0 ! ! D242 D(27,43,46,47) 179.7929 -DE/DX = 0.0 ! ! D243 D(44,43,46,37) 179.2745 -DE/DX = 0.0 ! ! D244 D(44,43,46,40) -60.7743 -DE/DX = 0.0 ! ! D245 D(44,43,46,47) 58.977 -DE/DX = 0.0 ! ! D246 D(45,43,46,37) 61.3348 -DE/DX = 0.0 ! ! D247 D(45,43,46,40) -178.7139 -DE/DX = 0.0 ! ! D248 D(45,43,46,47) -58.9626 -DE/DX = 0.0 ! ! D249 D(49,48,51,52) 57.6074 -DE/DX = 0.0 ! ! D250 D(49,48,51,57) -62.4078 -DE/DX = 0.0 ! ! D251 D(49,48,51,65) 177.7094 -DE/DX = 0.0 ! ! D252 D(50,48,51,52) -59.7138 -DE/DX = 0.0 ! ! D253 D(50,48,51,57) -179.729 -DE/DX = 0.0 ! ! D254 D(50,48,51,65) 60.3882 -DE/DX = 0.0 ! ! D255 D(53,48,51,52) 179.215 -DE/DX = 0.0 ! ! D256 D(53,48,51,57) 59.1998 -DE/DX = 0.0 ! ! D257 D(53,48,51,65) -60.683 -DE/DX = 0.0 ! ! D258 D(49,48,53,6) -61.7963 -DE/DX = 0.0 ! ! D259 D(49,48,53,54) 63.514 -DE/DX = 0.0 ! ! D260 D(49,48,53,68) -178.7346 -DE/DX = 0.0 ! ! D261 D(50,48,53,6) 55.1664 -DE/DX = 0.0 ! ! D262 D(50,48,53,54) -179.5233 -DE/DX = 0.0 ! ! D263 D(50,48,53,68) -61.7719 -DE/DX = 0.0 ! ! D264 D(51,48,53,6) 176.54 -DE/DX = 0.0 ! ! D265 D(51,48,53,54) -58.1496 -DE/DX = 0.0 ! ! D266 D(51,48,53,68) 59.6018 -DE/DX = 0.0 ! ! D267 D(48,51,57,58) 178.5975 -DE/DX = 0.0 ! ! D268 D(48,51,57,59) 60.7967 -DE/DX = 0.0 ! ! D269 D(48,51,57,60) -60.146 -DE/DX = 0.0 ! ! D270 D(52,51,57,58) 58.7291 -DE/DX = 0.0 ! ! D271 D(52,51,57,59) -59.0717 -DE/DX = 0.0 ! ! D272 D(52,51,57,60) 179.9857 -DE/DX = 0.0 ! ! D273 D(65,51,57,58) -61.5664 -DE/DX = 0.0 ! ! D274 D(65,51,57,59) -179.3672 -DE/DX = 0.0 ! ! D275 D(65,51,57,60) 59.6901 -DE/DX = 0.0 ! ! D276 D(48,51,65,66) -61.1354 -DE/DX = 0.0 ! ! D277 D(48,51,65,67) -179.0305 -DE/DX = 0.0 ! ! D278 D(48,51,65,71) 59.8431 -DE/DX = 0.0 ! ! D279 D(52,51,65,66) 58.801 -DE/DX = 0.0 ! ! D280 D(52,51,65,67) -59.0941 -DE/DX = 0.0 ! ! D281 D(52,51,65,71) 179.7795 -DE/DX = 0.0 ! ! D282 D(57,51,65,66) 179.0775 -DE/DX = 0.0 ! ! D283 D(57,51,65,67) 61.1824 -DE/DX = 0.0 ! ! D284 D(57,51,65,71) -59.944 -DE/DX = 0.0 ! ! D285 D(6,53,54,55) 61.719 -DE/DX = 0.0 ! ! D286 D(6,53,54,56) -55.3252 -DE/DX = 0.0 ! ! D287 D(6,53,54,60) -177.2987 -DE/DX = 0.0 ! ! D288 D(48,53,54,55) -62.712 -DE/DX = 0.0 ! ! D289 D(48,53,54,56) -179.7563 -DE/DX = 0.0 ! ! D290 D(48,53,54,60) 58.2703 -DE/DX = 0.0 ! ! D291 D(68,53,54,55) 179.5857 -DE/DX = 0.0 ! ! D292 D(68,53,54,56) 62.5414 -DE/DX = 0.0 ! ! D293 D(68,53,54,60) -59.432 -DE/DX = 0.0 ! ! D294 D(6,53,68,69) -57.5144 -DE/DX = 0.0 ! ! D295 D(6,53,68,70) 59.5649 -DE/DX = 0.0 ! ! D296 D(6,53,68,71) -178.9672 -DE/DX = 0.0 ! ! D297 D(48,53,68,69) 62.2413 -DE/DX = 0.0 ! ! D298 D(48,53,68,70) 179.3205 -DE/DX = 0.0 ! ! D299 D(48,53,68,71) -59.2116 -DE/DX = 0.0 ! ! D300 D(54,53,68,69) -179.1141 -DE/DX = 0.0 ! ! D301 D(54,53,68,70) -62.0348 -DE/DX = 0.0 ! ! D302 D(54,53,68,71) 59.4331 -DE/DX = 0.0 ! ! D303 D(53,54,60,57) -59.4831 -DE/DX = 0.0 ! ! D304 D(53,54,60,61) -179.4205 -DE/DX = 0.0 ! ! D305 D(53,54,60,62) 60.4627 -DE/DX = 0.0 ! ! D306 D(55,54,60,57) 61.4551 -DE/DX = 0.0 ! ! D307 D(55,54,60,61) -58.4823 -DE/DX = 0.0 ! ! D308 D(55,54,60,62) -178.5991 -DE/DX = 0.0 ! ! D309 D(56,54,60,57) 179.3332 -DE/DX = 0.0 ! ! D310 D(56,54,60,61) 59.3958 -DE/DX = 0.0 ! ! D311 D(56,54,60,62) -60.721 -DE/DX = 0.0 ! ! D312 D(51,57,60,54) 60.2666 -DE/DX = 0.0 ! ! D313 D(51,57,60,61) -179.9555 -DE/DX = 0.0 ! ! D314 D(51,57,60,62) -59.6716 -DE/DX = 0.0 ! ! D315 D(58,57,60,54) -178.5161 -DE/DX = 0.0 ! ! D316 D(58,57,60,61) -58.7382 -DE/DX = 0.0 ! ! D317 D(58,57,60,62) 61.5457 -DE/DX = 0.0 ! ! D318 D(59,57,60,54) -60.6929 -DE/DX = 0.0 ! ! D319 D(59,57,60,61) 59.0849 -DE/DX = 0.0 ! ! D320 D(59,57,60,62) 179.3688 -DE/DX = 0.0 ! ! D321 D(54,60,62,63) 61.0318 -DE/DX = 0.0 ! ! D322 D(54,60,62,64) 178.9522 -DE/DX = 0.0 ! ! D323 D(54,60,62,71) -59.9145 -DE/DX = 0.0 ! ! D324 D(57,60,62,63) -179.1618 -DE/DX = 0.0 ! ! D325 D(57,60,62,64) -61.2414 -DE/DX = 0.0 ! ! D326 D(57,60,62,71) 59.8919 -DE/DX = 0.0 ! ! D327 D(61,60,62,63) -58.9022 -DE/DX = 0.0 ! ! D328 D(61,60,62,64) 59.0183 -DE/DX = 0.0 ! ! D329 D(61,60,62,71) -179.8485 -DE/DX = 0.0 ! ! D330 D(60,62,71,65) -60.204 -DE/DX = 0.0 ! ! D331 D(60,62,71,68) 59.7314 -DE/DX = 0.0 ! ! D332 D(60,62,71,72) 179.4347 -DE/DX = 0.0 ! ! D333 D(63,62,71,65) 178.8763 -DE/DX = 0.0 ! ! D334 D(63,62,71,68) -61.1883 -DE/DX = 0.0 ! ! D335 D(63,62,71,72) 58.515 -DE/DX = 0.0 ! ! D336 D(64,62,71,65) 60.9953 -DE/DX = 0.0 ! ! D337 D(64,62,71,68) -179.0693 -DE/DX = 0.0 ! ! D338 D(64,62,71,72) -59.366 -DE/DX = 0.0 ! ! D339 D(51,65,71,62) 60.2357 -DE/DX = 0.0 ! ! D340 D(51,65,71,68) -59.5279 -DE/DX = 0.0 ! ! D341 D(51,65,71,72) -179.3994 -DE/DX = 0.0 ! ! D342 D(66,65,71,62) -178.8258 -DE/DX = 0.0 ! ! D343 D(66,65,71,68) 61.4107 -DE/DX = 0.0 ! ! D344 D(66,65,71,72) -58.4609 -DE/DX = 0.0 ! ! D345 D(67,65,71,62) -60.9566 -DE/DX = 0.0 ! ! D346 D(67,65,71,68) 179.2798 -DE/DX = 0.0 ! ! D347 D(67,65,71,72) 59.4083 -DE/DX = 0.0 ! ! D348 D(53,68,71,62) -60.067 -DE/DX = 0.0 ! ! D349 D(53,68,71,65) 59.805 -DE/DX = 0.0 ! ! D350 D(53,68,71,72) 179.9503 -DE/DX = 0.0 ! ! D351 D(69,68,71,62) 178.8696 -DE/DX = 0.0 ! ! D352 D(69,68,71,65) -61.2585 -DE/DX = 0.0 ! ! D353 D(69,68,71,72) 58.8869 -DE/DX = 0.0 ! ! D354 D(70,68,71,62) 60.6242 -DE/DX = 0.0 ! ! D355 D(70,68,71,65) -179.5039 -DE/DX = 0.0 ! ! D356 D(70,68,71,72) -59.3585 -DE/DX = 0.0 ! ! D357 D(15,74,75,18) 33.5647 -DE/DX = 0.0 ! ! D358 D(15,74,75,84) -84.4681 -DE/DX = 0.0 ! ! D359 D(15,74,75,85) 154.6616 -DE/DX = 0.0 ! ! D360 D(82,74,75,18) 155.183 -DE/DX = 0.0 ! ! D361 D(82,74,75,84) 37.1502 -DE/DX = 0.0 ! ! D362 D(82,74,75,85) -83.7201 -DE/DX = 0.0 ! ! D363 D(83,74,75,18) -82.3722 -DE/DX = 0.0 ! ! D364 D(83,74,75,84) 159.595 -DE/DX = 0.0 ! ! D365 D(83,74,75,85) 38.7247 -DE/DX = 0.0 ! ! D366 D(9,76,77,12) -19.611 -DE/DX = 0.0 ! ! D367 D(9,76,77,80) -141.4112 -DE/DX = 0.0 ! ! D368 D(9,76,77,81) 97.143 -DE/DX = 0.0 ! ! D369 D(78,76,77,12) 99.3801 -DE/DX = 0.0 ! ! D370 D(78,76,77,80) -22.4201 -DE/DX = 0.0 ! ! D371 D(78,76,77,81) -143.8659 -DE/DX = 0.0 ! ! D372 D(79,76,77,12) -140.5481 -DE/DX = 0.0 ! ! D373 D(79,76,77,80) 97.6517 -DE/DX = 0.0 ! ! D374 D(79,76,77,81) -23.7941 -DE/DX = 0.0 ! ! D375 D(22,86,87,88) -179.9843 -DE/DX = 0.0 ! ! D376 D(22,86,87,89) -59.9851 -DE/DX = 0.0 ! ! D377 D(22,86,87,90) 59.9852 -DE/DX = 0.0 ! ! D378 D(91,86,87,88) 60.2715 -DE/DX = 0.0 ! ! D379 D(91,86,87,89) -179.7294 -DE/DX = 0.0 ! ! D380 D(91,86,87,90) -59.7591 -DE/DX = 0.0 ! ! D381 D(95,86,87,88) -60.4212 -DE/DX = 0.0 ! ! D382 D(95,86,87,89) 59.5779 -DE/DX = 0.0 ! ! D383 D(95,86,87,90) 179.5483 -DE/DX = 0.0 ! ! D384 D(22,86,91,92) -179.6096 -DE/DX = 0.0 ! ! D385 D(22,86,91,93) -59.6792 -DE/DX = 0.0 ! ! D386 D(22,86,91,94) 60.4506 -DE/DX = 0.0 ! ! D387 D(87,86,91,92) -60.4587 -DE/DX = 0.0 ! ! D388 D(87,86,91,93) 59.4717 -DE/DX = 0.0 ! ! D389 D(87,86,91,94) 179.6014 -DE/DX = 0.0 ! ! D390 D(95,86,91,92) 60.1006 -DE/DX = 0.0 ! ! D391 D(95,86,91,93) -179.969 -DE/DX = 0.0 ! ! D392 D(95,86,91,94) -59.8393 -DE/DX = 0.0 ! ! D393 D(22,86,95,96) -60.6559 -DE/DX = 0.0 ! ! D394 D(22,86,95,97) 59.4791 -DE/DX = 0.0 ! ! D395 D(22,86,95,98) 179.4185 -DE/DX = 0.0 ! ! D396 D(87,86,95,96) -179.6872 -DE/DX = 0.0 ! ! D397 D(87,86,95,97) -59.5522 -DE/DX = 0.0 ! ! D398 D(87,86,95,98) 60.3872 -DE/DX = 0.0 ! ! D399 D(91,86,95,96) 59.6966 -DE/DX = 0.0 ! ! D400 D(91,86,95,97) 179.8315 -DE/DX = 0.0 ! ! D401 D(91,86,95,98) -60.229 -DE/DX = 0.0 ! ! D402 D(4,99,100,101) -93.3829 -DE/DX = 0.0 ! ! D403 D(4,99,100,105) 147.59 -DE/DX = 0.0 ! ! D404 D(4,99,100,111) 24.947 -DE/DX = 0.0 ! ! D405 D(102,99,100,101) 77.6539 -DE/DX = 0.0 ! ! D406 D(102,99,100,105) -41.3732 -DE/DX = 0.0 ! ! D407 D(102,99,100,111) -164.0162 -DE/DX = 0.0 ! ! D408 D(4,99,102,103) 92.2428 -DE/DX = 0.0 ! ! D409 D(4,99,102,104) -25.4884 -DE/DX = 0.0 ! ! D410 D(4,99,102,108) -148.2145 -DE/DX = 0.0 ! ! D411 D(100,99,102,103) -79.5051 -DE/DX = 0.0 ! ! D412 D(100,99,102,104) 162.7637 -DE/DX = 0.0 ! ! D413 D(100,99,102,108) 40.0376 -DE/DX = 0.0 ! ! D414 D(99,100,105,106) 147.0073 -DE/DX = 0.0 ! ! D415 D(99,100,105,107) -93.0543 -DE/DX = 0.0 ! ! D416 D(99,100,105,108) 25.3603 -DE/DX = 0.0 ! ! D417 D(101,100,105,106) 29.126 -DE/DX = 0.0 ! ! D418 D(101,100,105,107) 149.0644 -DE/DX = 0.0 ! ! D419 D(101,100,105,108) -92.521 -DE/DX = 0.0 ! ! D420 D(111,100,105,106) -95.1975 -DE/DX = 0.0 ! ! D421 D(111,100,105,107) 24.7409 -DE/DX = 0.0 ! ! D422 D(111,100,105,108) 143.1555 -DE/DX = 0.0 ! ! D423 D(99,102,108,105) -22.1515 -DE/DX = 0.0 ! ! D424 D(99,102,108,109) -143.5203 -DE/DX = 0.0 ! ! D425 D(99,102,108,110) 96.6847 -DE/DX = 0.0 ! ! D426 D(103,102,108,105) 96.0844 -DE/DX = 0.0 ! ! D427 D(103,102,108,109) -25.2844 -DE/DX = 0.0 ! ! D428 D(103,102,108,110) -145.0794 -DE/DX = 0.0 ! ! D429 D(104,102,108,105) -140.44 -DE/DX = 0.0 ! ! D430 D(104,102,108,109) 98.1912 -DE/DX = 0.0 ! ! D431 D(104,102,108,110) -21.6039 -DE/DX = 0.0 ! ! D432 D(100,105,108,102) -1.8764 -DE/DX = 0.0 ! ! D433 D(100,105,108,109) 118.6338 -DE/DX = 0.0 ! ! D434 D(100,105,108,110) -120.7085 -DE/DX = 0.0 ! ! D435 D(106,105,108,102) -122.755 -DE/DX = 0.0 ! ! D436 D(106,105,108,109) -2.2448 -DE/DX = 0.0 ! ! D437 D(106,105,108,110) 118.4129 -DE/DX = 0.0 ! ! D438 D(107,105,108,102) 116.3256 -DE/DX = 0.0 ! ! D439 D(107,105,108,109) -123.1642 -DE/DX = 0.0 ! ! D440 D(107,105,108,110) -2.5065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.466914 1.138987 0.664498 2 1 0 0.883144 0.023823 0.033469 3 8 0 -0.788070 0.984277 0.893370 4 3 0 -2.109359 -0.261786 0.177483 5 8 0 -0.658065 -1.335017 -0.570043 6 6 0 0.531515 -1.333784 -0.132166 7 8 0 -3.519503 -1.535935 -0.814228 8 8 0 -2.703828 -1.019339 1.992518 9 6 0 -4.829889 -1.751517 -0.293764 10 1 0 -5.570348 -1.206857 -0.911339 11 1 0 -4.844469 -1.336633 0.724029 12 6 0 -3.208292 -2.608811 -1.695607 13 1 0 -3.689246 -2.440135 -2.682506 14 1 0 -2.116442 -2.618835 -1.812746 15 6 0 -2.348670 -0.290064 3.172886 16 1 0 -2.090015 0.730686 2.861197 17 1 0 -3.210166 -0.271637 3.871216 18 6 0 -2.308683 -2.397416 2.125505 19 1 0 -1.672656 -2.641128 1.260076 20 1 0 -3.207780 -3.037577 2.094323 21 6 0 1.367966 1.028650 1.831832 22 6 0 2.061605 0.836271 2.811391 23 6 0 0.522470 3.616948 0.288326 24 1 0 1.118465 3.747035 1.210440 25 1 0 -0.541170 3.623327 0.579467 26 6 0 0.855382 2.247403 -0.352639 27 6 0 0.818805 4.759636 -0.697781 28 1 0 0.572624 5.726076 -0.221718 29 6 0 2.310713 4.734009 -1.075267 30 1 0 2.931453 4.884828 -0.172519 31 1 0 2.541769 5.560810 -1.772675 32 6 0 2.346600 2.243406 -0.735124 33 1 0 2.613525 1.275811 -1.192162 34 1 0 2.967703 2.354302 0.171508 35 6 0 2.650221 3.381461 -1.726574 36 1 0 3.722268 3.356373 -1.992522 37 6 0 1.798441 3.195347 -2.995588 38 1 0 2.025300 3.994828 -3.725540 39 1 0 2.047263 2.232003 -3.478992 40 6 0 0.003400 2.089955 -1.628160 41 1 0 -1.061041 2.090095 -1.348303 42 1 0 0.211256 1.110587 -2.091077 43 6 0 -0.033988 4.575288 -1.966057 44 1 0 -1.108733 4.607070 -1.706084 45 1 0 0.155866 5.402779 -2.675134 46 6 0 0.305664 3.224264 -2.620579 47 1 0 -0.308362 3.088452 -3.529345 48 6 0 3.044926 -1.622315 -0.313355 49 1 0 3.210048 -0.533418 -0.252819 50 1 0 3.046506 -2.002147 0.725660 51 6 0 4.176178 -2.283857 -1.118766 52 1 0 5.146779 -2.053618 -0.644268 53 6 0 1.679150 -1.912392 -0.966671 54 6 0 1.679768 -1.395073 -2.416178 55 1 0 1.814619 -0.300298 -2.419222 56 1 0 0.699162 -1.600891 -2.878112 57 6 0 4.162707 -1.738417 -2.559197 58 1 0 4.987796 -2.187775 -3.142548 59 1 0 4.327630 -0.644726 -2.550098 60 6 0 2.809675 -2.059551 -3.221283 61 1 0 2.800992 -1.668795 -4.254575 62 6 0 2.597078 -3.583656 -3.243193 63 1 0 1.634018 -3.823401 -3.730867 64 1 0 3.393678 -4.071069 -3.835533 65 6 0 3.961726 -3.807767 -1.144921 66 1 0 3.986537 -4.210220 -0.115178 67 1 0 4.778474 -4.297918 -1.706752 68 6 0 1.477159 -3.451295 -1.000925 69 1 0 1.457340 -3.844158 0.033198 70 1 0 0.496357 -3.676481 -1.455610 71 6 0 2.606031 -4.123555 -1.801734 72 1 0 2.443497 -5.216353 -1.812647 73 1 0 0.679668 -1.548454 0.960906 74 6 0 -1.167384 -1.054112 3.760190 75 6 0 -1.557726 -2.509243 3.463275 76 6 0 -5.075077 -3.281364 -0.346718 77 6 0 -3.792573 -3.840393 -1.003617 78 1 0 -5.965544 -3.511117 -0.954647 79 1 0 -5.241221 -3.706691 0.655893 80 1 0 -3.992635 -4.668939 -1.702141 81 1 0 -3.087154 -4.201047 -0.236817 82 1 0 -1.015414 -0.854682 4.833910 83 1 0 -0.250400 -0.772740 3.217258 84 1 0 -2.225580 -2.895929 4.252529 85 1 0 -0.688422 -3.183509 3.395429 86 6 0 2.893286 0.554441 3.993475 87 6 0 3.099013 -0.973803 4.098695 88 1 0 3.721172 -1.214845 4.979611 89 1 0 2.130097 -1.492345 4.202425 90 1 0 3.602797 -1.364469 3.197402 91 6 0 4.260745 1.254769 3.842626 92 1 0 4.895882 1.043862 4.721942 93 1 0 4.786366 0.897960 2.939798 94 1 0 4.135099 2.348287 3.758608 95 6 0 2.177604 1.069733 5.261061 96 1 0 2.015120 2.160128 5.204819 97 1 0 1.195610 0.580453 5.382125 98 1 0 2.787917 0.854410 6.156756 99 8 0 -3.352027 1.243775 -0.419059 100 6 0 -4.009237 1.440591 -1.663898 101 1 0 -3.380665 2.084620 -2.312333 102 6 0 -3.550657 2.438473 0.327342 103 1 0 -2.837051 3.210900 -0.019039 104 1 0 -3.337529 2.218057 1.382192 105 6 0 -5.330123 2.142189 -1.305323 106 1 0 -5.646680 2.843183 -2.094001 107 1 0 -6.134389 1.400829 -1.170919 108 6 0 -5.007289 2.851375 0.038382 109 1 0 -5.109031 3.946534 -0.024935 110 1 0 -5.678974 2.498673 0.837425 111 1 0 -4.123580 0.456452 -2.137205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713739 0.0613362 0.0545917 Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14165 -19.13635 -19.13598 -19.07875 -19.05901 Alpha occ. eigenvalues -- -10.24699 -10.23241 -10.22289 -10.22259 -10.22093 Alpha occ. eigenvalues -- -10.21984 -10.21716 -10.21678 -10.21608 -10.18165 Alpha occ. eigenvalues -- -10.18065 -10.18049 -10.18014 -10.17919 -10.17863 Alpha occ. eigenvalues -- -10.17791 -10.17766 -10.17681 -10.17629 -10.17487 Alpha occ. eigenvalues -- -10.17460 -10.17445 -10.17390 -10.17386 -10.17350 Alpha occ. eigenvalues -- -10.17295 -10.17194 -10.16925 -10.16808 -10.16789 Alpha occ. eigenvalues -- -10.16785 -10.16670 -10.16606 -10.16599 -10.16587 Alpha occ. eigenvalues -- -10.16575 -10.16458 -10.16294 -10.16225 -10.15624 Alpha occ. eigenvalues -- -1.87343 -1.03722 -1.02970 -1.02314 -0.97444 Alpha occ. eigenvalues -- -0.95555 -0.86018 -0.85630 -0.82171 -0.77068 Alpha occ. eigenvalues -- -0.76969 -0.76887 -0.76676 -0.76235 -0.75623 Alpha occ. eigenvalues -- -0.75593 -0.75324 -0.75227 -0.72975 -0.72693 Alpha occ. eigenvalues -- -0.72588 -0.72379 -0.67861 -0.67843 -0.65603 Alpha occ. eigenvalues -- -0.65456 -0.65144 -0.65022 -0.63986 -0.61506 Alpha occ. eigenvalues -- -0.59131 -0.58803 -0.58624 -0.58518 -0.58406 Alpha occ. eigenvalues -- -0.58283 -0.57937 -0.57650 -0.57393 -0.57044 Alpha occ. eigenvalues -- -0.57002 -0.55024 -0.53422 -0.51523 -0.50973 Alpha occ. eigenvalues -- -0.50857 -0.50337 -0.49970 -0.49012 -0.48715 Alpha occ. eigenvalues -- -0.48372 -0.47678 -0.46182 -0.45656 -0.45535 Alpha occ. eigenvalues -- -0.44961 -0.44855 -0.44637 -0.44604 -0.44553 Alpha occ. eigenvalues -- -0.44245 -0.44132 -0.44051 -0.44042 -0.43876 Alpha occ. eigenvalues -- -0.43780 -0.42456 -0.42428 -0.41839 -0.41425 Alpha occ. eigenvalues -- -0.41056 -0.40665 -0.40484 -0.40274 -0.39975 Alpha occ. eigenvalues -- -0.39928 -0.39804 -0.39783 -0.39447 -0.39260 Alpha occ. eigenvalues -- -0.39167 -0.39043 -0.38952 -0.38851 -0.38762 Alpha occ. eigenvalues -- -0.38376 -0.38275 -0.37957 -0.36701 -0.36243 Alpha occ. eigenvalues -- -0.36010 -0.35624 -0.35390 -0.35167 -0.34824 Alpha occ. eigenvalues -- -0.34789 -0.34274 -0.34115 -0.33545 -0.33471 Alpha occ. eigenvalues -- -0.32943 -0.32797 -0.32695 -0.32665 -0.32605 Alpha occ. eigenvalues -- -0.32479 -0.32352 -0.32218 -0.32201 -0.32107 Alpha occ. eigenvalues -- -0.31993 -0.31896 -0.31826 -0.31654 -0.30232 Alpha occ. eigenvalues -- -0.29626 -0.29187 -0.28016 -0.27819 -0.27474 Alpha occ. eigenvalues -- -0.26940 -0.26680 -0.26257 -0.25915 -0.25616 Alpha occ. eigenvalues -- -0.25379 -0.22463 -0.21866 -0.20597 Alpha virt. eigenvalues -- -0.02493 0.01238 0.03410 0.04021 0.04693 Alpha virt. eigenvalues -- 0.05292 0.05623 0.06091 0.06615 0.06778 Alpha virt. eigenvalues -- 0.07254 0.07447 0.07693 0.08149 0.08486 Alpha virt. eigenvalues -- 0.08836 0.08982 0.09221 0.09502 0.09758 Alpha virt. eigenvalues -- 0.10125 0.10240 0.10380 0.10669 0.10958 Alpha virt. eigenvalues -- 0.11040 0.11281 0.11415 0.11492 0.11543 Alpha virt. eigenvalues -- 0.11909 0.12315 0.12507 0.12606 0.12870 Alpha virt. eigenvalues -- 0.13224 0.13513 0.13926 0.14059 0.14356 Alpha virt. eigenvalues -- 0.14564 0.14982 0.15104 0.15407 0.15682 Alpha virt. eigenvalues -- 0.15932 0.16285 0.16334 0.16400 0.16642 Alpha virt. eigenvalues -- 0.16711 0.16855 0.16923 0.17099 0.17282 Alpha virt. eigenvalues -- 0.17349 0.17458 0.17642 0.17951 0.18213 Alpha virt. eigenvalues -- 0.18370 0.18869 0.18920 0.19202 0.19569 Alpha virt. eigenvalues -- 0.19723 0.20189 0.20346 0.20575 0.20618 Alpha virt. eigenvalues -- 0.21179 0.21439 0.21592 0.21778 0.21935 Alpha virt. eigenvalues -- 0.22371 0.22525 0.22545 0.22744 0.23065 Alpha virt. eigenvalues -- 0.23199 0.23323 0.23452 0.23689 0.23995 Alpha virt. eigenvalues -- 0.24169 0.24291 0.24600 0.24794 0.25052 Alpha virt. eigenvalues -- 0.25212 0.26117 0.26514 0.26910 0.27279 Alpha virt. eigenvalues -- 0.27496 0.27782 0.27852 0.28109 0.28174 Alpha virt. eigenvalues -- 0.28628 0.28792 0.29048 0.29356 0.29434 Alpha virt. eigenvalues -- 0.29846 0.30144 0.30277 0.30607 0.30693 Alpha virt. eigenvalues -- 0.30811 0.31161 0.32027 0.32551 0.32910 Alpha virt. eigenvalues -- 0.34195 0.34963 0.35735 0.36337 0.38118 Alpha virt. eigenvalues -- 0.39389 0.39818 0.40397 0.41248 0.41701 Alpha virt. eigenvalues -- 0.41913 0.42945 0.43675 0.43720 0.44022 Alpha virt. eigenvalues -- 0.44253 0.45163 0.45858 0.46199 0.46591 Alpha virt. eigenvalues -- 0.46857 0.47511 0.47667 0.47770 0.48222 Alpha virt. eigenvalues -- 0.48357 0.48562 0.48971 0.49771 0.50112 Alpha virt. eigenvalues -- 0.50639 0.51234 0.51704 0.52070 0.52201 Alpha virt. eigenvalues -- 0.52513 0.53230 0.53735 0.54036 0.54694 Alpha virt. eigenvalues -- 0.54856 0.55041 0.55500 0.55801 0.56073 Alpha virt. eigenvalues -- 0.56494 0.56726 0.56946 0.57622 0.57938 Alpha virt. eigenvalues -- 0.58238 0.58620 0.58977 0.59252 0.59363 Alpha virt. eigenvalues -- 0.59682 0.60253 0.60498 0.60857 0.61021 Alpha virt. eigenvalues -- 0.61114 0.61436 0.61616 0.61819 0.62140 Alpha virt. eigenvalues -- 0.62520 0.62641 0.62994 0.63465 0.63512 Alpha virt. eigenvalues -- 0.63822 0.64174 0.64281 0.64497 0.64739 Alpha virt. eigenvalues -- 0.64950 0.65331 0.65581 0.65714 0.65977 Alpha virt. eigenvalues -- 0.66206 0.66424 0.66732 0.66874 0.66980 Alpha virt. eigenvalues -- 0.67308 0.67525 0.67649 0.67840 0.67955 Alpha virt. eigenvalues -- 0.68146 0.68211 0.68494 0.68530 0.68998 Alpha virt. eigenvalues -- 0.69097 0.69188 0.69594 0.69655 0.69748 Alpha virt. eigenvalues -- 0.69818 0.70045 0.70278 0.70370 0.70500 Alpha virt. eigenvalues -- 0.70732 0.70877 0.70994 0.71227 0.71313 Alpha virt. eigenvalues -- 0.71565 0.71590 0.71850 0.71978 0.72129 Alpha virt. eigenvalues -- 0.72293 0.72383 0.72553 0.72666 0.72778 Alpha virt. eigenvalues -- 0.72979 0.73037 0.73268 0.73452 0.73560 Alpha virt. eigenvalues -- 0.73652 0.73947 0.74024 0.74426 0.74540 Alpha virt. eigenvalues -- 0.74695 0.74701 0.74918 0.75309 0.75432 Alpha virt. eigenvalues -- 0.75624 0.76026 0.76151 0.76468 0.76710 Alpha virt. eigenvalues -- 0.77032 0.77179 0.77419 0.77861 0.77996 Alpha virt. eigenvalues -- 0.78417 0.78753 0.78920 0.79063 0.79512 Alpha virt. eigenvalues -- 0.79956 0.80184 0.80506 0.80741 0.81074 Alpha virt. eigenvalues -- 0.81337 0.81685 0.82405 0.82675 0.83274 Alpha virt. eigenvalues -- 0.83373 0.83555 0.84048 0.84608 0.85001 Alpha virt. eigenvalues -- 0.85210 0.86034 0.86336 0.87326 0.87772 Alpha virt. eigenvalues -- 0.87989 0.88569 0.89144 0.90581 0.90802 Alpha virt. eigenvalues -- 0.91461 0.92079 0.92915 0.93462 0.94286 Alpha virt. eigenvalues -- 0.94745 0.95762 0.96229 0.96606 0.97273 Alpha virt. eigenvalues -- 0.98409 0.99127 0.99495 0.99745 1.00673 Alpha virt. eigenvalues -- 1.01927 1.02318 1.02959 1.04082 1.05206 Alpha virt. eigenvalues -- 1.05929 1.07135 1.07993 1.08333 1.09153 Alpha virt. eigenvalues -- 1.09470 1.09679 1.10201 1.11667 1.12278 Alpha virt. eigenvalues -- 1.12703 1.13797 1.14078 1.14894 1.15390 Alpha virt. eigenvalues -- 1.16848 1.17233 1.17828 1.18365 1.18670 Alpha virt. eigenvalues -- 1.21198 1.21748 1.22750 1.22862 1.23469 Alpha virt. eigenvalues -- 1.23809 1.24100 1.24339 1.25113 1.25605 Alpha virt. eigenvalues -- 1.26377 1.26614 1.27437 1.27698 1.29613 Alpha virt. eigenvalues -- 1.30086 1.30712 1.31341 1.31462 1.32766 Alpha virt. eigenvalues -- 1.32891 1.33577 1.33778 1.34202 1.34634 Alpha virt. eigenvalues -- 1.35309 1.36043 1.36936 1.37854 1.38807 Alpha virt. eigenvalues -- 1.39247 1.40131 1.40421 1.41522 1.42991 Alpha virt. eigenvalues -- 1.44045 1.45525 1.46892 1.48679 1.50240 Alpha virt. eigenvalues -- 1.52006 1.52890 1.54516 1.55633 1.56369 Alpha virt. eigenvalues -- 1.57857 1.58097 1.59666 1.61276 1.62065 Alpha virt. eigenvalues -- 1.62867 1.63151 1.63280 1.64117 1.64941 Alpha virt. eigenvalues -- 1.65595 1.67839 1.69443 1.69799 1.70144 Alpha virt. eigenvalues -- 1.70777 1.71582 1.72479 1.74244 1.74750 Alpha virt. eigenvalues -- 1.75064 1.75468 1.76162 1.76936 1.77412 Alpha virt. eigenvalues -- 1.77942 1.78435 1.78669 1.79051 1.79562 Alpha virt. eigenvalues -- 1.79862 1.80741 1.81235 1.81428 1.82096 Alpha virt. eigenvalues -- 1.82345 1.82506 1.82961 1.83256 1.83665 Alpha virt. eigenvalues -- 1.83878 1.84447 1.85093 1.85630 1.86613 Alpha virt. eigenvalues -- 1.88871 1.89128 1.89961 1.90291 1.90873 Alpha virt. eigenvalues -- 1.91272 1.91707 1.92297 1.92450 1.92744 Alpha virt. eigenvalues -- 1.93138 1.93400 1.93970 1.94055 1.94722 Alpha virt. eigenvalues -- 1.94813 1.95915 1.95962 1.96364 1.96518 Alpha virt. eigenvalues -- 1.96997 1.97478 1.97796 1.98405 1.99321 Alpha virt. eigenvalues -- 1.99624 1.99704 2.00232 2.00608 2.01554 Alpha virt. eigenvalues -- 2.01927 2.02457 2.02810 2.03490 2.04082 Alpha virt. eigenvalues -- 2.04376 2.04511 2.04917 2.04926 2.05193 Alpha virt. eigenvalues -- 2.06033 2.06292 2.06452 2.07119 2.07286 Alpha virt. eigenvalues -- 2.07612 2.08041 2.08322 2.08396 2.09299 Alpha virt. eigenvalues -- 2.09745 2.09938 2.10740 2.11849 2.11996 Alpha virt. eigenvalues -- 2.12192 2.12642 2.15113 2.15806 2.16213 Alpha virt. eigenvalues -- 2.16797 2.17652 2.18757 2.19127 2.19295 Alpha virt. eigenvalues -- 2.19824 2.19897 2.20178 2.20398 2.20433 Alpha virt. eigenvalues -- 2.20832 2.21384 2.21656 2.21805 2.22166 Alpha virt. eigenvalues -- 2.22610 2.22905 2.23385 2.23806 2.24375 Alpha virt. eigenvalues -- 2.24610 2.25496 2.25690 2.27642 2.29083 Alpha virt. eigenvalues -- 2.30118 2.30356 2.30929 2.31321 2.32615 Alpha virt. eigenvalues -- 2.33940 2.34509 2.35113 2.35451 2.35895 Alpha virt. eigenvalues -- 2.36362 2.36485 2.36768 2.37012 2.37761 Alpha virt. eigenvalues -- 2.40291 2.41538 2.42073 2.43568 2.44986 Alpha virt. eigenvalues -- 2.45574 2.46722 2.47619 2.48113 2.48998 Alpha virt. eigenvalues -- 2.49823 2.49975 2.50996 2.51693 2.52016 Alpha virt. eigenvalues -- 2.53485 2.56595 2.60328 2.60612 2.61646 Alpha virt. eigenvalues -- 2.62679 2.63223 2.64162 2.64549 2.64653 Alpha virt. eigenvalues -- 2.68075 2.69109 2.69537 2.69877 2.70038 Alpha virt. eigenvalues -- 2.70179 2.70806 2.70958 2.71076 2.71311 Alpha virt. eigenvalues -- 2.71768 2.72591 2.73505 2.75907 2.75950 Alpha virt. eigenvalues -- 2.76231 2.76652 2.76912 2.77484 2.79018 Alpha virt. eigenvalues -- 2.79563 2.79968 2.80469 2.82633 2.85214 Alpha virt. eigenvalues -- 2.85746 2.87244 2.87896 2.88439 2.90424 Alpha virt. eigenvalues -- 2.93254 2.93418 2.94803 2.98910 2.99750 Alpha virt. eigenvalues -- 3.00991 3.01436 3.12777 3.17543 3.19857 Alpha virt. eigenvalues -- 3.21476 3.22190 3.24261 3.28630 3.44698 Alpha virt. eigenvalues -- 3.46591 3.48063 3.60264 3.66472 3.70293 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.092036 2 H 0.038990 3 O -0.437245 4 Li 0.428826 5 O -0.414343 6 C 0.123725 7 O -0.427284 8 O -0.455164 9 C 0.062400 10 H 0.078806 11 H 0.113942 12 C 0.033440 13 H 0.071346 14 H 0.133934 15 C 0.060994 16 H 0.125393 17 H 0.075038 18 C 0.029980 19 H 0.132422 20 H 0.089447 21 C 0.029665 22 C -0.087305 23 C -0.067532 24 H 0.054191 25 H 0.075490 26 C -0.225756 27 C -0.094282 28 H 0.046130 29 C -0.069979 30 H 0.059149 31 H 0.059592 32 C -0.120871 33 H 0.113580 34 H 0.069692 35 C -0.096110 36 H 0.045966 37 C -0.086930 38 H 0.059073 39 H 0.069501 40 C -0.130356 41 H 0.118370 42 H 0.084395 43 C -0.088207 44 H 0.067331 45 H 0.059138 46 C -0.078850 47 H 0.045140 48 C -0.123448 49 H 0.091892 50 H 0.077475 51 C -0.092152 52 H 0.048873 53 C -0.203475 54 C -0.119985 55 H 0.115592 56 H 0.070976 57 C -0.088982 58 H 0.061936 59 H 0.068891 60 C -0.091617 61 H 0.048779 62 C -0.075136 63 H 0.060796 64 H 0.062105 65 C -0.076598 66 H 0.060842 67 H 0.062179 68 C -0.075635 69 H 0.057490 70 H 0.078029 71 C -0.095349 72 H 0.050002 73 H 0.047743 74 C -0.254350 75 C -0.182421 76 C -0.201306 77 C -0.174070 78 H 0.087043 79 H 0.099626 80 H 0.089832 81 H 0.095965 82 H 0.102603 83 H 0.155659 84 H 0.081790 85 H 0.098258 86 C -0.238295 87 C -0.226429 88 H 0.093490 89 H 0.106801 90 H 0.113148 91 C -0.201697 92 H 0.093615 93 H 0.099044 94 H 0.097533 95 C -0.211262 96 H 0.096708 97 H 0.105882 98 H 0.093460 99 O -0.426044 100 C 0.049980 101 H 0.079149 102 C 0.032348 103 H 0.099444 104 H 0.116515 105 C -0.176073 106 H 0.088242 107 H 0.094589 108 C -0.160669 109 H 0.086677 110 H 0.090344 111 H 0.116737 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.131027 3 O -0.437245 4 Li 0.428826 5 O -0.414343 6 C 0.171468 7 O -0.427284 8 O -0.455164 9 C 0.255148 12 C 0.238720 15 C 0.261425 18 C 0.251849 21 C 0.029665 22 C -0.087305 23 C 0.062149 26 C -0.225756 27 C -0.048152 29 C 0.048761 32 C 0.062401 35 C -0.050144 37 C 0.041644 40 C 0.072409 43 C 0.038262 46 C -0.033710 48 C 0.045919 51 C -0.043278 53 C -0.203475 54 C 0.066583 57 C 0.041845 60 C -0.042838 62 C 0.047765 65 C 0.046423 68 C 0.059884 71 C -0.045347 74 C 0.003913 75 C -0.002374 76 C -0.014637 77 C 0.011727 86 C -0.238295 87 C 0.087010 91 C 0.088495 95 C 0.084788 99 O -0.426044 100 C 0.245867 102 C 0.248307 105 C 0.006758 108 C 0.016353 Electronic spatial extent (au): = 25587.3627 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0335 Y= -2.0623 Z= 0.9589 Tot= 4.6306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -256.9280 YY= -275.1358 ZZ= -271.9042 XY= 0.6199 XZ= 5.8350 YZ= -4.6365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0613 YY= -7.1464 ZZ= -3.9149 XY= 0.6199 XZ= 5.8350 YZ= -4.6365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -190.7042 YYY= -32.5974 ZZZ= 67.1827 XYY= -76.6763 XXY= -17.1715 XXZ= 2.2757 XZZ= -29.6278 YZZ= -20.6898 YYZ= 0.6352 XYZ= 4.7948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14152.0417 YYYY= -11760.1780 ZZZZ= -8765.3467 XXXY= 65.0907 XXXZ= 169.3715 YYYX= 44.4928 YYYZ= -4.7889 ZZZX= 108.3700 ZZZY= -29.9076 XXYY= -4243.7837 XXZZ= -3768.1560 YYZZ= -3438.2668 XXYZ= 13.7827 YYXZ= 22.1598 ZZXY= 40.0609 N-N= 6.632418011267D+03 E-N=-1.778345169870D+04 KE= 1.925096243720D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-2-14\FTS\RB3LYP\def2SVPP\C40H65Li1O5\RZEPA\07-Oct-2021\0\ \# opt(calcfc,ts,noeigentest) freq b3lyp empiricaldispersion=gd3bj scr f=(cpcm,solvent=tetrahydrofuran) def2svpp integral=(acc2e=14,grid=supe rfinegrid,noxctest)\\Title Card Required\\0,1\C,0.436705403,-1.1440613 176,-0.6709996681\H,0.8850506728,-0.0662073713,0.0014974785\O,-0.79913 34262,-0.9193814597,-0.9421518502\Li,-2.0813241334,0.3775153673,-0.245 7197786\O,-0.6065839533,1.3571853874,0.5802704131\C,0.5971645416,1.303 8427314,0.18659124\O,-3.4612394798,1.7009826088,0.7236714002\O,-2.5669 140072,1.2047696196,-2.0627190179\C,-4.7381769032,1.9957466403,0.16062 96719\H,-5.5284207351,1.4767804663,0.7372763867\H,-4.7352264909,1.6047 321688,-0.8666700334\C,-3.1293756223,2.7365466683,1.6413955476\H,-3.65 54797316,2.571342905,2.605584631\H,-2.0436807553,2.6872741759,1.798867 3886\C,-2.2048499654,0.484252303,-3.2463622947\H,-2.0106903735,-0.5551 784571,-2.9499366568\H,-3.0389958912,0.5259937411,-3.9761831439\C,-2.0 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478207,1.9753319451\\Version=ES64L-G16RevC.01\State=1-A\HF=-1945.79210 42\RMSD=8.141e-09\RMSF=9.554e-07\Dipole=-1.5279213,0.9008206,-0.415873 1\Quadrupole=8.467971,-5.085838,-3.3821329,-0.9358523,-4.0974915,-3.30 31045\PG=C01 [X(C40H65Li1O5)]\\@ The archive entry for this job was punched. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 13 days 19 hours 27 minutes 30.1 seconds. Elapsed time: 0 days 10 hours 33 minutes 15.7 seconds. File lengths (MBytes): RWF= 7928 Int= 0 D2E= 0 Chk= 88 Scr= 16 Normal termination of Gaussian 16 at Thu Oct 7 08:05:11 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVPP 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=43,7=202,11=2,14=-4,25=1,27=14,30=1,47=8,70=2,71=2,74=-5,75=-7,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "checkpoint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.436705403,-1.1440613176,-0.6709996681 H,0,0.8850506728,-0.0662073713,0.0014974785 O,0,-0.7991334262,-0.9193814597,-0.9421518502 Li,0,-2.0813241334,0.3775153673,-0.2457197786 O,0,-0.6065839533,1.3571853874,0.5802704131 C,0,0.5971645416,1.3038427314,0.18659124 O,0,-3.4612394798,1.7009826088,0.7236714002 O,0,-2.5669140072,1.2047696196,-2.0627190179 C,0,-4.7381769032,1.9957466403,0.1606296719 H,0,-5.5284207351,1.4767804663,0.7372763867 H,0,-4.7352264909,1.6047321688,-0.8666700334 C,0,-3.1293756223,2.7365466683,1.6413955476 H,0,-3.6554797316,2.571342905,2.605584631 H,0,-2.0436807553,2.6872741759,1.7988673886 C,0,-2.2048499654,0.484252303,-3.2463622947 H,0,-2.0106903735,-0.5551784571,-2.9499366568 H,0,-3.0389958912,0.5259937411,-3.9761831439 C,0,-2.0971442456,2.5630662991,-2.1479688311 H,0,-1.4828575677,2.7542723208,-1.2541089133 H,0,-2.9629140611,3.2482071801,-2.1345679172 C,0,1.3859345592,-1.0549384252,-1.8013801126 C,0,2.1252236827,-0.8772756268,-2.7498351171 C,0,0.3513150296,-3.6292584,-0.3525890507 H,0,0.9745078864,-3.7697450589,-1.2549862359 H,0,-0.6994270415,-3.5739735498,-0.6827680511 C,0,0.7291227014,-2.2933218444,0.3328690254 C,0,0.5512151811,-4.8072674902,0.6160659827 H,0,0.2742785332,-5.7488828313,0.1082139331 C,0,2.0270582608,-4.8674782556,1.0487390753 H,0,2.6731507919,-5.0303761032,0.16610281 H,0,2.1889168843,-5.7203454226,1.7341482188 C,0,2.2029822358,-2.3752027357,0.769992638 H,0,2.5014030872,-1.4330912408,1.2596294136 H,0,2.8516244471,-2.4981737607,-0.1155528069 C,0,2.4101884764,-3.5490817151,1.7443640267 H,0,3.4712333003,-3.5855687524,2.0501337176 C,0,1.5214037222,-3.3470276931,2.9852516807 H,0,1.6792315664,-4.1731180715,3.7036733311 H,0,1.800539047,-2.4088028314,3.5004602601 C,0,-0.1615734939,-2.1200209045,1.5795627468 H,0,-1.2132255416,-2.0587135608,1.2607764879 H,0,0.0782758304,-1.1632174641,2.0731800477 C,0,-0.3386413553,-4.6069076752,1.856136358 H,0,-1.4029476728,-4.5770958981,1.5560766011 H,0,-0.218380549,-5.4585809192,2.5516687165 C,0,0.0444315878,-3.2901115581,2.554942621 H,0,-0.5959561036,-3.1426782222,3.4434774696 C,0,3.1133242221,1.4574031255,0.4670784495 H,0,3.2248085773,0.3630016456,0.3865607972 H,0,3.173790033,1.8594681257,-0.5617619725 C,0,4.2454488325,2.041381946,1.3292376002 H,0,5.2203602022,1.7715766213,0.8854155024 C,0,1.7402982318,1.8035267482,1.0764295596 C,0,1.659402055,1.2550245929,2.5121489221 H,0,1.737959511,0.1549233485,2.4938936273 H,0,0.6737372415,1.5012445742,2.9424647546 C,0,4.1494015177,1.4657354786,2.7546968302 H,0,4.9735897333,1.8586649986,3.3786463417 H,0,4.2584871361,0.3654229355,2.7254434319 C,0,2.7903462043,1.8420107338,3.374023658 H,0,2.7224515238,1.4295341952,4.396623338 C,0,2.6551753045,3.3742441637,3.4246447174 H,0,1.6877744315,3.6528585831,3.8821358443 H,0,3.4525339543,3.8064499077,4.0574380156 C,0,4.108255849,3.5734238672,1.384027191 H,0,4.1927079267,3.9966630298,0.3658467262 H,0,4.9270213679,4.0079892362,1.9871491883 C,0,1.6159980585,3.3497117696,1.1401292543 H,0,1.6555884087,3.765791018,0.1156993592 H,0,0.6314018745,3.6154391892,1.5636600556 C,0,2.7464704392,3.9446165462,1.997859597 H,0,2.6396539832,5.0438728328,2.028992174 H,0,0.7975268949,1.5345899466,-0.8948198568 C,0,-0.9646204444,1.1986978843,-3.7712716829 C,0,-1.2911511356,2.6652310916,-3.4541107208 C,0,-4.9067587886,3.5347201926,0.2412023782 C,0,-3.6232787767,4.0117713536,0.9581034103 H,0,-5.8067952752,3.7969360265,0.8212654235 H,0,-5.0127375631,3.9901144461,-0.756354655 H,0,-3.807176483,4.8339776528,1.6684607528 H,0,-2.8717275352,4.3521362761,0.2266712304 H,0,-0.7823301109,1.015380276,-4.8431428405 H,0,-0.0845013507,0.8581817057,-3.201848133 H,0,-1.9079051892,3.1033913133,-4.2579185841 H,0,-0.3917576403,3.2917864117,-3.3381450097 C,0,3.0145405922,-0.6130046701,-3.8933916321 C,0,3.3018889302,0.9044437591,-3.9542732433 H,0,3.9685790375,1.1322281302,-4.8056459885 H,0,2.3653604634,1.4747605437,-4.0811423975 H,0,3.7903417358,1.248444998,-3.0259285399 C,0,4.3377312627,-1.3865530166,-3.7091335879 H,0,5.015772977,-1.1895646347,-4.5591529463 H,0,4.8461895071,-1.0775217227,-2.7792634342 H,0,4.1533061049,-2.4736577431,-3.6560554085 C,0,2.3221785582,-1.0623499755,-5.1984670087 H,0,2.1022060296,-2.1438120716,-5.1744203475 H,0,1.3717626923,-0.5201865799,-5.343837583 H,0,2.9762951381,-0.8593031121,-6.0656579281 O,0,-3.4210268795,-1.0742791242,0.2683700603 C,0,-4.1342708649,-1.2641162618,1.4830848096 H,0,-3.5645079225,-1.9540634054,2.1385902278 C,0,-3.6518903529,-2.2402947749,-0.5132826864 H,0,-2.9923405646,-3.0561878656,-0.1594885103 H,0,-3.3878434283,-2.0080275779,-1.5539785999 C,0,-5.4746755823,-1.8880965369,1.0593858869 H,0,-5.8563635939,-2.5889342618,1.8188300383 H,0,-6.2343437878,-1.1031894156,0.9132808823 C,0,-5.1376356933,-2.5832757718,-0.2881451477 H,0,-5.2975014094,-3.6728039176,-0.254907025 H,0,-5.7595755616,-2.1786299268,-1.1026893506 H,0,-4.2161179372,-0.2860478207,1.9753319451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3472 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.285 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.4788 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.5537 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4122 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.9522 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.9537 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.1437 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.0547 calculate D2E/DX2 analytically ! ! R10 R(4,99) 2.0413 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.2676 calculate D2E/DX2 analytically ! ! R12 R(5,14) 2.3064 calculate D2E/DX2 analytically ! ! R13 R(6,53) 1.5324 calculate D2E/DX2 analytically ! ! R14 R(6,73) 1.1238 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4263 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.4229 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.4322 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.4398 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.1074 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0992 calculate D2E/DX2 analytically ! ! R21 R(9,76) 1.5503 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.1107 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.0982 calculate D2E/DX2 analytically ! ! R24 R(12,77) 1.5287 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.1091 calculate D2E/DX2 analytically ! ! R27 R(15,74) 1.5245 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.1013 calculate D2E/DX2 analytically ! ! R29 R(18,20) 1.1042 calculate D2E/DX2 analytically ! ! R30 R(18,75) 1.5382 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.2156 calculate D2E/DX2 analytically ! ! R32 R(22,86) 1.4726 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.1056 calculate D2E/DX2 analytically ! ! R34 R(23,25) 1.1028 calculate D2E/DX2 analytically ! ! R35 R(23,26) 1.5483 calculate D2E/DX2 analytically ! ! R36 R(23,27) 1.5382 calculate D2E/DX2 analytically ! ! R37 R(26,32) 1.5395 calculate D2E/DX2 analytically ! ! R38 R(26,40) 1.542 calculate D2E/DX2 analytically ! ! R39 R(27,28) 1.1051 calculate D2E/DX2 analytically ! ! R40 R(27,29) 1.5391 calculate D2E/DX2 analytically ! ! R41 R(27,43) 1.5394 calculate D2E/DX2 analytically ! ! R42 R(29,30) 1.1059 calculate D2E/DX2 analytically ! ! R43 R(29,31) 1.1061 calculate D2E/DX2 analytically ! ! R44 R(29,35) 1.5391 calculate D2E/DX2 analytically ! ! R45 R(32,33) 1.1029 calculate D2E/DX2 analytically ! ! R46 R(32,34) 1.1046 calculate D2E/DX2 analytically ! ! R47 R(32,35) 1.5396 calculate D2E/DX2 analytically ! ! R48 R(35,36) 1.1048 calculate D2E/DX2 analytically ! ! R49 R(35,37) 1.5397 calculate D2E/DX2 analytically ! ! R50 R(37,38) 1.1061 calculate D2E/DX2 analytically ! ! R51 R(37,39) 1.1062 calculate D2E/DX2 analytically ! ! R52 R(37,46) 1.5394 calculate D2E/DX2 analytically ! ! R53 R(40,41) 1.1006 calculate D2E/DX2 analytically ! ! R54 R(40,42) 1.103 calculate D2E/DX2 analytically ! ! R55 R(40,46) 1.5372 calculate D2E/DX2 analytically ! ! R56 R(43,44) 1.1062 calculate D2E/DX2 analytically ! ! R57 R(43,45) 1.1062 calculate D2E/DX2 analytically ! ! R58 R(43,46) 1.5392 calculate D2E/DX2 analytically ! ! R59 R(46,47) 1.1051 calculate D2E/DX2 analytically ! ! R60 R(48,49) 1.103 calculate D2E/DX2 analytically ! ! R61 R(48,50) 1.1063 calculate D2E/DX2 analytically ! ! R62 R(48,51) 1.5382 calculate D2E/DX2 analytically ! ! R63 R(48,53) 1.5415 calculate D2E/DX2 analytically ! ! R64 R(51,52) 1.1046 calculate D2E/DX2 analytically ! ! R65 R(51,57) 1.5403 calculate D2E/DX2 analytically ! ! R66 R(51,65) 1.5391 calculate D2E/DX2 analytically ! ! R67 R(53,54) 1.5391 calculate D2E/DX2 analytically ! ! R68 R(53,68) 1.5525 calculate D2E/DX2 analytically ! ! R69 R(54,55) 1.1031 calculate D2E/DX2 analytically ! ! R70 R(54,56) 1.1033 calculate D2E/DX2 analytically ! ! R71 R(54,60) 1.5383 calculate D2E/DX2 analytically ! ! R72 R(57,58) 1.1059 calculate D2E/DX2 analytically ! ! R73 R(57,59) 1.1061 calculate D2E/DX2 analytically ! ! R74 R(57,60) 1.5402 calculate D2E/DX2 analytically ! ! R75 R(60,61) 1.1047 calculate D2E/DX2 analytically ! ! R76 R(60,62) 1.539 calculate D2E/DX2 analytically ! ! R77 R(62,63) 1.1058 calculate D2E/DX2 analytically ! ! R78 R(62,64) 1.1059 calculate D2E/DX2 analytically ! ! R79 R(62,71) 1.5393 calculate D2E/DX2 analytically ! ! R80 R(65,66) 1.1059 calculate D2E/DX2 analytically ! ! R81 R(65,67) 1.1059 calculate D2E/DX2 analytically ! ! R82 R(65,71) 1.5392 calculate D2E/DX2 analytically ! ! R83 R(68,69) 1.1064 calculate D2E/DX2 analytically ! ! R84 R(68,70) 1.1043 calculate D2E/DX2 analytically ! ! R85 R(68,71) 1.5387 calculate D2E/DX2 analytically ! ! R86 R(71,72) 1.1049 calculate D2E/DX2 analytically ! ! R87 R(74,75) 1.5356 calculate D2E/DX2 analytically ! ! R88 R(74,82) 1.1026 calculate D2E/DX2 analytically ! ! R89 R(74,83) 1.1022 calculate D2E/DX2 analytically ! ! R90 R(75,84) 1.1038 calculate D2E/DX2 analytically ! ! R91 R(75,85) 1.1022 calculate D2E/DX2 analytically ! ! R92 R(76,77) 1.5456 calculate D2E/DX2 analytically ! ! R93 R(76,78) 1.1024 calculate D2E/DX2 analytically ! ! R94 R(76,79) 1.1017 calculate D2E/DX2 analytically ! ! R95 R(77,80) 1.102 calculate D2E/DX2 analytically ! ! R96 R(77,81) 1.1026 calculate D2E/DX2 analytically ! ! R97 R(86,87) 1.5456 calculate D2E/DX2 analytically ! ! R98 R(86,91) 1.5437 calculate D2E/DX2 analytically ! ! R99 R(86,95) 1.5442 calculate D2E/DX2 analytically ! ! R100 R(87,88) 1.1051 calculate D2E/DX2 analytically ! ! R101 R(87,89) 1.1038 calculate D2E/DX2 analytically ! ! R102 R(87,90) 1.104 calculate D2E/DX2 analytically ! ! R103 R(91,92) 1.105 calculate D2E/DX2 analytically ! ! R104 R(91,93) 1.1039 calculate D2E/DX2 analytically ! ! R105 R(91,94) 1.1039 calculate D2E/DX2 analytically ! ! R106 R(95,96) 1.1039 calculate D2E/DX2 analytically ! ! R107 R(95,97) 1.1038 calculate D2E/DX2 analytically ! ! R108 R(95,98) 1.105 calculate D2E/DX2 analytically ! ! R109 R(99,100) 1.4214 calculate D2E/DX2 analytically ! ! R110 R(99,102) 1.4226 calculate D2E/DX2 analytically ! ! R111 R(100,101) 1.1092 calculate D2E/DX2 analytically ! ! R112 R(100,105) 1.538 calculate D2E/DX2 analytically ! ! R113 R(100,111) 1.098 calculate D2E/DX2 analytically ! ! R114 R(102,103) 1.1072 calculate D2E/DX2 analytically ! ! R115 R(102,104) 1.0985 calculate D2E/DX2 analytically ! ! R116 R(102,108) 1.5414 calculate D2E/DX2 analytically ! ! R117 R(105,106) 1.1016 calculate D2E/DX2 analytically ! ! R118 R(105,107) 1.1021 calculate D2E/DX2 analytically ! ! R119 R(105,108) 1.5533 calculate D2E/DX2 analytically ! ! R120 R(108,109) 1.1017 calculate D2E/DX2 analytically ! ! R121 R(108,110) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.5885 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 96.8766 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 101.9252 calculate D2E/DX2 analytically ! ! A4 A(3,1,21) 116.4554 calculate D2E/DX2 analytically ! ! A5 A(3,1,26) 116.5297 calculate D2E/DX2 analytically ! ! A6 A(21,1,26) 114.6868 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 140.6946 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 132.2633 calculate D2E/DX2 analytically ! ! A9 A(3,4,5) 89.3221 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 96.1551 calculate D2E/DX2 analytically ! ! A11 A(3,4,99) 92.7754 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 89.1483 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 110.511 calculate D2E/DX2 analytically ! ! A14 A(5,4,99) 138.2087 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 89.954 calculate D2E/DX2 analytically ! ! A16 A(7,4,99) 84.4182 calculate D2E/DX2 analytically ! ! A17 A(8,4,99) 110.7298 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 124.3618 calculate D2E/DX2 analytically ! ! A19 A(4,5,14) 92.4199 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 141.2666 calculate D2E/DX2 analytically ! ! A21 A(2,6,5) 105.9695 calculate D2E/DX2 analytically ! ! A22 A(2,6,53) 103.9097 calculate D2E/DX2 analytically ! ! A23 A(2,6,73) 92.1051 calculate D2E/DX2 analytically ! ! A24 A(5,6,53) 120.9527 calculate D2E/DX2 analytically ! ! A25 A(5,6,73) 117.3572 calculate D2E/DX2 analytically ! ! A26 A(53,6,73) 111.0289 calculate D2E/DX2 analytically ! ! A27 A(4,7,9) 121.6923 calculate D2E/DX2 analytically ! ! A28 A(4,7,12) 126.2157 calculate D2E/DX2 analytically ! ! A29 A(9,7,12) 108.2393 calculate D2E/DX2 analytically ! ! A30 A(4,8,15) 117.9402 calculate D2E/DX2 analytically ! ! A31 A(4,8,18) 110.799 calculate D2E/DX2 analytically ! ! A32 A(15,8,18) 110.0716 calculate D2E/DX2 analytically ! ! A33 A(7,9,10) 109.661 calculate D2E/DX2 analytically ! ! A34 A(7,9,11) 107.038 calculate D2E/DX2 analytically ! ! A35 A(7,9,76) 106.3788 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 108.776 calculate D2E/DX2 analytically ! ! A37 A(10,9,76) 111.1343 calculate D2E/DX2 analytically ! ! A38 A(11,9,76) 113.7031 calculate D2E/DX2 analytically ! ! A39 A(7,12,13) 109.9468 calculate D2E/DX2 analytically ! ! A40 A(7,12,14) 106.8823 calculate D2E/DX2 analytically ! ! A41 A(7,12,77) 104.0908 calculate D2E/DX2 analytically ! ! A42 A(13,12,14) 109.7019 calculate D2E/DX2 analytically ! ! A43 A(13,12,77) 111.041 calculate D2E/DX2 analytically ! ! A44 A(14,12,77) 114.8935 calculate D2E/DX2 analytically ! ! A45 A(5,14,12) 124.4812 calculate D2E/DX2 analytically ! ! A46 A(8,15,16) 107.3247 calculate D2E/DX2 analytically ! ! A47 A(8,15,17) 109.5573 calculate D2E/DX2 analytically ! ! A48 A(8,15,74) 104.7411 calculate D2E/DX2 analytically ! ! A49 A(16,15,17) 110.2552 calculate D2E/DX2 analytically ! ! A50 A(16,15,74) 113.1212 calculate D2E/DX2 analytically ! ! A51 A(17,15,74) 111.5695 calculate D2E/DX2 analytically ! ! A52 A(8,18,19) 107.3212 calculate D2E/DX2 analytically ! ! A53 A(8,18,20) 109.1986 calculate D2E/DX2 analytically ! ! A54 A(8,18,75) 106.4934 calculate D2E/DX2 analytically ! ! A55 A(19,18,20) 108.6491 calculate D2E/DX2 analytically ! ! A56 A(19,18,75) 112.6677 calculate D2E/DX2 analytically ! ! A57 A(20,18,75) 112.3305 calculate D2E/DX2 analytically ! ! A58 A(24,23,25) 107.4008 calculate D2E/DX2 analytically ! ! A59 A(24,23,26) 109.477 calculate D2E/DX2 analytically ! ! A60 A(24,23,27) 110.0855 calculate D2E/DX2 analytically ! ! A61 A(25,23,26) 108.7711 calculate D2E/DX2 analytically ! ! A62 A(25,23,27) 110.5344 calculate D2E/DX2 analytically ! ! A63 A(26,23,27) 110.5051 calculate D2E/DX2 analytically ! ! A64 A(1,26,23) 107.8337 calculate D2E/DX2 analytically ! ! A65 A(1,26,32) 113.7644 calculate D2E/DX2 analytically ! ! A66 A(1,26,40) 109.3015 calculate D2E/DX2 analytically ! ! A67 A(23,26,32) 108.2654 calculate D2E/DX2 analytically ! ! A68 A(23,26,40) 108.2981 calculate D2E/DX2 analytically ! ! A69 A(32,26,40) 109.2337 calculate D2E/DX2 analytically ! ! A70 A(23,27,28) 109.3043 calculate D2E/DX2 analytically ! ! A71 A(23,27,29) 109.3663 calculate D2E/DX2 analytically ! ! A72 A(23,27,43) 109.42 calculate D2E/DX2 analytically ! ! A73 A(28,27,29) 109.6423 calculate D2E/DX2 analytically ! ! A74 A(28,27,43) 109.6476 calculate D2E/DX2 analytically ! ! A75 A(29,27,43) 109.4462 calculate D2E/DX2 analytically ! ! A76 A(27,29,30) 109.9743 calculate D2E/DX2 analytically ! ! A77 A(27,29,31) 110.1627 calculate D2E/DX2 analytically ! ! A78 A(27,29,35) 109.4046 calculate D2E/DX2 analytically ! ! A79 A(30,29,31) 107.1879 calculate D2E/DX2 analytically ! ! A80 A(30,29,35) 109.9662 calculate D2E/DX2 analytically ! ! A81 A(31,29,35) 110.1211 calculate D2E/DX2 analytically ! ! A82 A(26,32,33) 109.8566 calculate D2E/DX2 analytically ! ! A83 A(26,32,34) 109.9065 calculate D2E/DX2 analytically ! ! A84 A(26,32,35) 110.4323 calculate D2E/DX2 analytically ! ! A85 A(33,32,34) 106.9857 calculate D2E/DX2 analytically ! ! A86 A(33,32,35) 109.5071 calculate D2E/DX2 analytically ! ! A87 A(34,32,35) 110.0885 calculate D2E/DX2 analytically ! ! A88 A(29,35,32) 109.4864 calculate D2E/DX2 analytically ! ! A89 A(29,35,36) 109.6249 calculate D2E/DX2 analytically ! ! A90 A(29,35,37) 109.4496 calculate D2E/DX2 analytically ! ! A91 A(32,35,36) 109.2437 calculate D2E/DX2 analytically ! ! A92 A(32,35,37) 109.4094 calculate D2E/DX2 analytically ! ! A93 A(36,35,37) 109.613 calculate D2E/DX2 analytically ! ! A94 A(35,37,38) 110.0652 calculate D2E/DX2 analytically ! ! A95 A(35,37,39) 109.9388 calculate D2E/DX2 analytically ! ! A96 A(35,37,46) 109.4757 calculate D2E/DX2 analytically ! ! A97 A(38,37,39) 107.1537 calculate D2E/DX2 analytically ! ! A98 A(38,37,46) 110.2468 calculate D2E/DX2 analytically ! ! A99 A(39,37,46) 109.9339 calculate D2E/DX2 analytically ! ! A100 A(26,40,41) 108.9064 calculate D2E/DX2 analytically ! ! A101 A(26,40,42) 109.4939 calculate D2E/DX2 analytically ! ! A102 A(26,40,46) 110.491 calculate D2E/DX2 analytically ! ! A103 A(41,40,42) 106.8025 calculate D2E/DX2 analytically ! ! A104 A(41,40,46) 110.7469 calculate D2E/DX2 analytically ! ! A105 A(42,40,46) 110.3154 calculate D2E/DX2 analytically ! ! A106 A(27,43,44) 109.9476 calculate D2E/DX2 analytically ! ! A107 A(27,43,45) 110.088 calculate D2E/DX2 analytically ! ! A108 A(27,43,46) 109.4641 calculate D2E/DX2 analytically ! ! A109 A(44,43,45) 107.2123 calculate D2E/DX2 analytically ! ! A110 A(44,43,46) 109.8498 calculate D2E/DX2 analytically ! ! A111 A(45,43,46) 110.2531 calculate D2E/DX2 analytically ! ! A112 A(37,46,40) 109.517 calculate D2E/DX2 analytically ! ! A113 A(37,46,43) 109.5156 calculate D2E/DX2 analytically ! ! A114 A(37,46,47) 109.6423 calculate D2E/DX2 analytically ! ! A115 A(40,46,43) 109.2555 calculate D2E/DX2 analytically ! ! A116 A(40,46,47) 109.3268 calculate D2E/DX2 analytically ! ! A117 A(43,46,47) 109.5692 calculate D2E/DX2 analytically ! ! A118 A(49,48,50) 106.69 calculate D2E/DX2 analytically ! ! A119 A(49,48,51) 110.0728 calculate D2E/DX2 analytically ! ! A120 A(49,48,53) 109.9781 calculate D2E/DX2 analytically ! ! A121 A(50,48,51) 110.0635 calculate D2E/DX2 analytically ! ! A122 A(50,48,53) 109.5544 calculate D2E/DX2 analytically ! ! A123 A(51,48,53) 110.4109 calculate D2E/DX2 analytically ! ! A124 A(48,51,52) 109.3686 calculate D2E/DX2 analytically ! ! A125 A(48,51,57) 109.3253 calculate D2E/DX2 analytically ! ! A126 A(48,51,65) 109.4052 calculate D2E/DX2 analytically ! ! A127 A(52,51,57) 109.6076 calculate D2E/DX2 analytically ! ! A128 A(52,51,65) 109.6388 calculate D2E/DX2 analytically ! ! A129 A(57,51,65) 109.4811 calculate D2E/DX2 analytically ! ! A130 A(6,53,48) 111.2034 calculate D2E/DX2 analytically ! ! A131 A(6,53,54) 112.7228 calculate D2E/DX2 analytically ! ! A132 A(6,53,68) 106.7895 calculate D2E/DX2 analytically ! ! A133 A(48,53,54) 109.6057 calculate D2E/DX2 analytically ! ! A134 A(48,53,68) 108.1288 calculate D2E/DX2 analytically ! ! A135 A(54,53,68) 108.2075 calculate D2E/DX2 analytically ! ! A136 A(53,54,55) 109.6488 calculate D2E/DX2 analytically ! ! A137 A(53,54,56) 109.3449 calculate D2E/DX2 analytically ! ! A138 A(53,54,60) 110.3663 calculate D2E/DX2 analytically ! ! A139 A(55,54,56) 107.0162 calculate D2E/DX2 analytically ! ! A140 A(55,54,60) 109.7228 calculate D2E/DX2 analytically ! ! A141 A(56,54,60) 110.6778 calculate D2E/DX2 analytically ! ! A142 A(51,57,58) 110.0525 calculate D2E/DX2 analytically ! ! A143 A(51,57,59) 109.9466 calculate D2E/DX2 analytically ! ! A144 A(51,57,60) 109.6243 calculate D2E/DX2 analytically ! ! A145 A(58,57,59) 107.1498 calculate D2E/DX2 analytically ! ! A146 A(58,57,60) 110.1176 calculate D2E/DX2 analytically ! ! A147 A(59,57,60) 109.9187 calculate D2E/DX2 analytically ! ! A148 A(54,60,57) 109.2815 calculate D2E/DX2 analytically ! ! A149 A(54,60,61) 109.3271 calculate D2E/DX2 analytically ! ! A150 A(54,60,62) 109.4967 calculate D2E/DX2 analytically ! ! A151 A(57,60,61) 109.5863 calculate D2E/DX2 analytically ! ! A152 A(57,60,62) 109.509 calculate D2E/DX2 analytically ! ! A153 A(61,60,62) 109.626 calculate D2E/DX2 analytically ! ! A154 A(60,62,63) 109.9556 calculate D2E/DX2 analytically ! ! A155 A(60,62,64) 110.1569 calculate D2E/DX2 analytically ! ! A156 A(60,62,71) 109.464 calculate D2E/DX2 analytically ! ! A157 A(63,62,64) 107.1916 calculate D2E/DX2 analytically ! ! A158 A(63,62,71) 109.9994 calculate D2E/DX2 analytically ! ! A159 A(64,62,71) 110.0477 calculate D2E/DX2 analytically ! ! A160 A(51,65,66) 109.9604 calculate D2E/DX2 analytically ! ! A161 A(51,65,67) 110.1552 calculate D2E/DX2 analytically ! ! A162 A(51,65,71) 109.4577 calculate D2E/DX2 analytically ! ! A163 A(66,65,67) 107.1693 calculate D2E/DX2 analytically ! ! A164 A(66,65,71) 110.0263 calculate D2E/DX2 analytically ! ! A165 A(67,65,71) 110.0463 calculate D2E/DX2 analytically ! ! A166 A(53,68,69) 109.4924 calculate D2E/DX2 analytically ! ! A167 A(53,68,70) 109.0738 calculate D2E/DX2 analytically ! ! A168 A(53,68,71) 110.4329 calculate D2E/DX2 analytically ! ! A169 A(69,68,70) 107.2493 calculate D2E/DX2 analytically ! ! A170 A(69,68,71) 110.1482 calculate D2E/DX2 analytically ! ! A171 A(70,68,71) 110.3794 calculate D2E/DX2 analytically ! ! A172 A(62,71,65) 109.4373 calculate D2E/DX2 analytically ! ! A173 A(62,71,68) 109.2605 calculate D2E/DX2 analytically ! ! A174 A(62,71,72) 109.6826 calculate D2E/DX2 analytically ! ! A175 A(65,71,68) 109.5405 calculate D2E/DX2 analytically ! ! A176 A(65,71,72) 109.6767 calculate D2E/DX2 analytically ! ! A177 A(68,71,72) 109.2289 calculate D2E/DX2 analytically ! ! A178 A(15,74,75) 101.7396 calculate D2E/DX2 analytically ! ! A179 A(15,74,82) 113.0353 calculate D2E/DX2 analytically ! ! A180 A(15,74,83) 109.0839 calculate D2E/DX2 analytically ! ! A181 A(75,74,82) 113.249 calculate D2E/DX2 analytically ! ! A182 A(75,74,83) 110.987 calculate D2E/DX2 analytically ! ! A183 A(82,74,83) 108.5933 calculate D2E/DX2 analytically ! ! A184 A(18,75,74) 102.9073 calculate D2E/DX2 analytically ! ! A185 A(18,75,84) 110.6053 calculate D2E/DX2 analytically ! ! A186 A(18,75,85) 112.0845 calculate D2E/DX2 analytically ! ! A187 A(74,75,84) 110.3349 calculate D2E/DX2 analytically ! ! A188 A(74,75,85) 113.0233 calculate D2E/DX2 analytically ! ! A189 A(84,75,85) 107.8716 calculate D2E/DX2 analytically ! ! A190 A(9,76,77) 103.8988 calculate D2E/DX2 analytically ! ! A191 A(9,76,78) 110.6252 calculate D2E/DX2 analytically ! ! A192 A(9,76,79) 111.9467 calculate D2E/DX2 analytically ! ! A193 A(77,76,78) 111.1308 calculate D2E/DX2 analytically ! ! A194 A(77,76,79) 111.8569 calculate D2E/DX2 analytically ! ! A195 A(78,76,79) 107.4326 calculate D2E/DX2 analytically ! ! A196 A(12,77,76) 102.5998 calculate D2E/DX2 analytically ! ! A197 A(12,77,80) 112.8405 calculate D2E/DX2 analytically ! ! A198 A(12,77,81) 109.4994 calculate D2E/DX2 analytically ! ! A199 A(76,77,80) 112.9978 calculate D2E/DX2 analytically ! ! A200 A(76,77,81) 110.7087 calculate D2E/DX2 analytically ! ! A201 A(80,77,81) 108.1221 calculate D2E/DX2 analytically ! ! A202 A(22,86,87) 108.606 calculate D2E/DX2 analytically ! ! A203 A(22,86,91) 109.574 calculate D2E/DX2 analytically ! ! A204 A(22,86,95) 109.4707 calculate D2E/DX2 analytically ! ! A205 A(87,86,91) 109.7127 calculate D2E/DX2 analytically ! ! A206 A(87,86,95) 109.6185 calculate D2E/DX2 analytically ! ! A207 A(91,86,95) 109.8387 calculate D2E/DX2 analytically ! ! A208 A(86,87,88) 110.1742 calculate D2E/DX2 analytically ! ! A209 A(86,87,89) 110.7351 calculate D2E/DX2 analytically ! ! A210 A(86,87,90) 110.7971 calculate D2E/DX2 analytically ! ! A211 A(88,87,89) 108.4702 calculate D2E/DX2 analytically ! ! A212 A(88,87,90) 108.4634 calculate D2E/DX2 analytically ! ! A213 A(89,87,90) 108.1223 calculate D2E/DX2 analytically ! ! A214 A(86,91,92) 110.1692 calculate D2E/DX2 analytically ! ! A215 A(86,91,93) 110.7963 calculate D2E/DX2 analytically ! ! A216 A(86,91,94) 110.8546 calculate D2E/DX2 analytically ! ! A217 A(92,91,93) 108.3862 calculate D2E/DX2 analytically ! ! A218 A(92,91,94) 108.3637 calculate D2E/DX2 analytically ! ! A219 A(93,91,94) 108.187 calculate D2E/DX2 analytically ! ! A220 A(86,95,96) 110.8562 calculate D2E/DX2 analytically ! ! A221 A(86,95,97) 110.7593 calculate D2E/DX2 analytically ! ! A222 A(86,95,98) 110.1433 calculate D2E/DX2 analytically ! ! A223 A(96,95,97) 108.2097 calculate D2E/DX2 analytically ! ! A224 A(96,95,98) 108.365 calculate D2E/DX2 analytically ! ! A225 A(97,95,98) 108.426 calculate D2E/DX2 analytically ! ! A226 A(4,99,100) 129.7588 calculate D2E/DX2 analytically ! ! A227 A(4,99,102) 123.4398 calculate D2E/DX2 analytically ! ! A228 A(100,99,102) 106.1802 calculate D2E/DX2 analytically ! ! A229 A(99,100,101) 109.2909 calculate D2E/DX2 analytically ! ! A230 A(99,100,105) 104.8375 calculate D2E/DX2 analytically ! ! A231 A(99,100,111) 107.5516 calculate D2E/DX2 analytically ! ! A232 A(101,100,105) 110.9841 calculate D2E/DX2 analytically ! ! A233 A(101,100,111) 109.1126 calculate D2E/DX2 analytically ! ! A234 A(105,100,111) 114.8295 calculate D2E/DX2 analytically ! ! A235 A(99,102,103) 109.3747 calculate D2E/DX2 analytically ! ! A236 A(99,102,104) 107.952 calculate D2E/DX2 analytically ! ! A237 A(99,102,108) 104.9842 calculate D2E/DX2 analytically ! ! A238 A(103,102,104) 108.382 calculate D2E/DX2 analytically ! ! A239 A(103,102,108) 111.3189 calculate D2E/DX2 analytically ! ! A240 A(104,102,108) 114.6532 calculate D2E/DX2 analytically ! ! A241 A(100,105,106) 111.7241 calculate D2E/DX2 analytically ! ! A242 A(100,105,107) 110.3846 calculate D2E/DX2 analytically ! ! A243 A(100,105,108) 103.3829 calculate D2E/DX2 analytically ! ! A244 A(106,105,107) 107.798 calculate D2E/DX2 analytically ! ! A245 A(106,105,108) 112.862 calculate D2E/DX2 analytically ! ! A246 A(107,105,108) 110.6902 calculate D2E/DX2 analytically ! ! A247 A(102,108,105) 103.6673 calculate D2E/DX2 analytically ! ! A248 A(102,108,109) 111.3671 calculate D2E/DX2 analytically ! ! A249 A(102,108,110) 110.7565 calculate D2E/DX2 analytically ! ! A250 A(105,108,109) 112.6406 calculate D2E/DX2 analytically ! ! A251 A(105,108,110) 110.7625 calculate D2E/DX2 analytically ! ! A252 A(109,108,110) 107.6732 calculate D2E/DX2 analytically ! ! A253 L(3,4,7,5,-1) 178.4705 calculate D2E/DX2 analytically ! ! A254 L(1,21,22,15,-1) 176.0925 calculate D2E/DX2 analytically ! ! A255 L(21,22,86,48,-1) 178.7134 calculate D2E/DX2 analytically ! ! A256 L(3,4,7,5,-2) 185.951 calculate D2E/DX2 analytically ! ! A257 L(1,21,22,15,-2) 176.2173 calculate D2E/DX2 analytically ! ! A258 L(21,22,86,48,-2) 181.5581 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -22.972 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,6) 97.3024 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,6) -145.6048 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,4) -15.6374 calculate D2E/DX2 analytically ! ! D5 D(21,1,3,4) -122.3624 calculate D2E/DX2 analytically ! ! D6 D(26,1,3,4) 97.2984 calculate D2E/DX2 analytically ! ! D7 D(2,1,86,87) -27.7957 calculate D2E/DX2 analytically ! ! D8 D(2,1,86,91) 91.6574 calculate D2E/DX2 analytically ! ! D9 D(2,1,86,95) -145.9934 calculate D2E/DX2 analytically ! ! D10 D(3,1,86,87) 82.6495 calculate D2E/DX2 analytically ! ! D11 D(3,1,86,91) -157.8973 calculate D2E/DX2 analytically ! ! D12 D(3,1,86,95) -35.5481 calculate D2E/DX2 analytically ! ! D13 D(26,1,86,87) -133.9825 calculate D2E/DX2 analytically ! ! D14 D(26,1,86,91) -14.5293 calculate D2E/DX2 analytically ! ! D15 D(26,1,86,95) 107.8199 calculate D2E/DX2 analytically ! ! D16 D(2,1,26,23) -176.0678 calculate D2E/DX2 analytically ! ! D17 D(2,1,26,32) -55.9755 calculate D2E/DX2 analytically ! ! D18 D(2,1,26,40) 66.4081 calculate D2E/DX2 analytically ! ! D19 D(3,1,26,23) 68.3651 calculate D2E/DX2 analytically ! ! D20 D(3,1,26,32) -171.5425 calculate D2E/DX2 analytically ! ! D21 D(3,1,26,40) -49.1589 calculate D2E/DX2 analytically ! ! D22 D(21,1,26,23) -72.667 calculate D2E/DX2 analytically ! ! D23 D(21,1,26,32) 47.4253 calculate D2E/DX2 analytically ! ! D24 D(21,1,26,40) 169.8089 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,5) 56.038 calculate D2E/DX2 analytically ! ! D26 D(1,2,6,53) -175.4991 calculate D2E/DX2 analytically ! ! D27 D(1,2,6,73) -63.2254 calculate D2E/DX2 analytically ! ! D28 D(1,3,4,5) 13.5094 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,8) 124.0681 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,99) -124.7298 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 23.7056 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -169.2072 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,6) -162.2454 calculate D2E/DX2 analytically ! ! D34 D(7,4,5,14) 4.8418 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,6) -72.6131 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,14) 94.4741 calculate D2E/DX2 analytically ! ! D37 D(99,4,5,6) 117.1125 calculate D2E/DX2 analytically ! ! D38 D(99,4,5,14) -75.8003 calculate D2E/DX2 analytically ! ! D39 D(5,4,7,9) 151.3827 calculate D2E/DX2 analytically ! ! D40 D(5,4,7,12) -3.8575 calculate D2E/DX2 analytically ! ! D41 D(8,4,7,9) 40.8687 calculate D2E/DX2 analytically ! ! D42 D(8,4,7,12) -114.3716 calculate D2E/DX2 analytically ! ! D43 D(99,4,7,9) -69.9693 calculate D2E/DX2 analytically ! ! D44 D(99,4,7,12) 134.7904 calculate D2E/DX2 analytically ! ! D45 D(3,4,8,15) 15.761 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,18) -112.3375 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,15) 107.3448 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,18) -20.7537 calculate D2E/DX2 analytically ! ! D49 D(7,4,8,15) -163.5817 calculate D2E/DX2 analytically ! ! D50 D(7,4,8,18) 68.3198 calculate D2E/DX2 analytically ! ! D51 D(99,4,8,15) -79.5687 calculate D2E/DX2 analytically ! ! D52 D(99,4,8,18) 152.3328 calculate D2E/DX2 analytically ! ! D53 D(3,4,99,100) 132.0986 calculate D2E/DX2 analytically ! ! D54 D(3,4,99,102) -37.5718 calculate D2E/DX2 analytically ! ! D55 D(5,4,99,100) 40.0089 calculate D2E/DX2 analytically ! ! D56 D(5,4,99,102) -129.6615 calculate D2E/DX2 analytically ! ! D57 D(7,4,99,100) -42.4204 calculate D2E/DX2 analytically ! ! D58 D(7,4,99,102) 147.9092 calculate D2E/DX2 analytically ! ! D59 D(8,4,99,100) -130.2513 calculate D2E/DX2 analytically ! ! D60 D(8,4,99,102) 60.0783 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,2) -46.7967 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,53) -164.3898 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,73) 54.2193 calculate D2E/DX2 analytically ! ! D64 D(14,5,6,2) 154.109 calculate D2E/DX2 analytically ! ! D65 D(14,5,6,53) 36.516 calculate D2E/DX2 analytically ! ! D66 D(14,5,6,73) -104.875 calculate D2E/DX2 analytically ! ! D67 D(4,5,14,12) -11.0483 calculate D2E/DX2 analytically ! ! D68 D(6,5,14,12) 151.8048 calculate D2E/DX2 analytically ! ! D69 D(2,6,53,48) 53.5094 calculate D2E/DX2 analytically ! ! D70 D(2,6,53,54) -70.0402 calculate D2E/DX2 analytically ! ! D71 D(2,6,53,68) 171.2622 calculate D2E/DX2 analytically ! ! D72 D(5,6,53,48) 172.1315 calculate D2E/DX2 analytically ! ! D73 D(5,6,53,54) 48.582 calculate D2E/DX2 analytically ! ! D74 D(5,6,53,68) -70.1157 calculate D2E/DX2 analytically ! ! D75 D(73,6,53,48) -44.2927 calculate D2E/DX2 analytically ! ! D76 D(73,6,53,54) -167.8422 calculate D2E/DX2 analytically ! ! D77 D(73,6,53,68) 73.4602 calculate D2E/DX2 analytically ! ! D78 D(4,7,9,10) 106.5871 calculate D2E/DX2 analytically ! ! D79 D(4,7,9,11) -11.2513 calculate D2E/DX2 analytically ! ! D80 D(4,7,9,76) -133.1424 calculate D2E/DX2 analytically ! ! D81 D(12,7,9,10) -94.2538 calculate D2E/DX2 analytically ! ! D82 D(12,7,9,11) 147.9079 calculate D2E/DX2 analytically ! ! D83 D(12,7,9,76) 26.0168 calculate D2E/DX2 analytically ! ! D84 D(4,7,12,13) -122.1928 calculate D2E/DX2 analytically ! ! D85 D(4,7,12,14) -3.1847 calculate D2E/DX2 analytically ! ! D86 D(4,7,12,77) 118.8016 calculate D2E/DX2 analytically ! ! D87 D(9,7,12,13) 79.8446 calculate D2E/DX2 analytically ! ! D88 D(9,7,12,14) -161.1472 calculate D2E/DX2 analytically ! ! D89 D(9,7,12,77) -39.1609 calculate D2E/DX2 analytically ! ! D90 D(4,8,15,16) 18.2137 calculate D2E/DX2 analytically ! ! D91 D(4,8,15,17) 137.9279 calculate D2E/DX2 analytically ! ! D92 D(4,8,15,74) -102.2779 calculate D2E/DX2 analytically ! ! D93 D(18,8,15,16) 146.6558 calculate D2E/DX2 analytically ! ! D94 D(18,8,15,17) -93.63 calculate D2E/DX2 analytically ! ! D95 D(18,8,15,74) 26.1642 calculate D2E/DX2 analytically ! ! D96 D(4,8,18,19) 7.2056 calculate D2E/DX2 analytically ! ! D97 D(4,8,18,20) -110.3936 calculate D2E/DX2 analytically ! ! D98 D(4,8,18,75) 128.0934 calculate D2E/DX2 analytically ! ! D99 D(15,8,18,19) -125.0479 calculate D2E/DX2 analytically ! ! D100 D(15,8,18,20) 117.3528 calculate D2E/DX2 analytically ! ! D101 D(15,8,18,75) -4.1601 calculate D2E/DX2 analytically ! ! D102 D(7,9,76,77) -2.4528 calculate D2E/DX2 analytically ! ! D103 D(7,9,76,78) -121.7895 calculate D2E/DX2 analytically ! ! D104 D(7,9,76,79) 118.424 calculate D2E/DX2 analytically ! ! D105 D(10,9,76,77) 116.8608 calculate D2E/DX2 analytically ! ! D106 D(10,9,76,78) -2.4759 calculate D2E/DX2 analytically ! ! D107 D(10,9,76,79) -122.2624 calculate D2E/DX2 analytically ! ! D108 D(11,9,76,77) -120.0062 calculate D2E/DX2 analytically ! ! D109 D(11,9,76,78) 120.6571 calculate D2E/DX2 analytically ! ! D110 D(11,9,76,79) 0.8706 calculate D2E/DX2 analytically ! ! D111 D(7,12,14,5) 8.7732 calculate D2E/DX2 analytically ! ! D112 D(13,12,14,5) 127.94 calculate D2E/DX2 analytically ! ! D113 D(77,12,14,5) -106.1445 calculate D2E/DX2 analytically ! ! D114 D(7,12,77,76) 35.5044 calculate D2E/DX2 analytically ! ! D115 D(7,12,77,80) 157.4116 calculate D2E/DX2 analytically ! ! D116 D(7,12,77,81) -82.1114 calculate D2E/DX2 analytically ! ! D117 D(13,12,77,76) -82.752 calculate D2E/DX2 analytically ! ! D118 D(13,12,77,80) 39.1552 calculate D2E/DX2 analytically ! ! D119 D(13,12,77,81) 159.6322 calculate D2E/DX2 analytically ! ! D120 D(14,12,77,76) 152.0279 calculate D2E/DX2 analytically ! ! D121 D(14,12,77,80) -86.0648 calculate D2E/DX2 analytically ! ! D122 D(14,12,77,81) 34.4121 calculate D2E/DX2 analytically ! ! D123 D(8,15,74,75) -36.9499 calculate D2E/DX2 analytically ! ! D124 D(8,15,74,82) -158.7162 calculate D2E/DX2 analytically ! ! D125 D(8,15,74,83) 80.3712 calculate D2E/DX2 analytically ! ! D126 D(16,15,74,75) -153.5113 calculate D2E/DX2 analytically ! ! D127 D(16,15,74,82) 84.7225 calculate D2E/DX2 analytically ! ! D128 D(16,15,74,83) -36.1902 calculate D2E/DX2 analytically ! ! D129 D(17,15,74,75) 81.4888 calculate D2E/DX2 analytically ! ! D130 D(17,15,74,82) -40.2774 calculate D2E/DX2 analytically ! ! D131 D(17,15,74,83) -161.19 calculate D2E/DX2 analytically ! ! D132 D(8,18,75,74) -19.167 calculate D2E/DX2 analytically ! ! D133 D(8,18,75,84) 98.6754 calculate D2E/DX2 analytically ! ! D134 D(8,18,75,85) -140.9023 calculate D2E/DX2 analytically ! ! D135 D(19,18,75,74) 98.2302 calculate D2E/DX2 analytically ! ! D136 D(19,18,75,84) -143.9274 calculate D2E/DX2 analytically ! ! D137 D(19,18,75,85) -23.5051 calculate D2E/DX2 analytically ! ! D138 D(20,18,75,74) -138.6641 calculate D2E/DX2 analytically ! ! D139 D(20,18,75,84) -20.8216 calculate D2E/DX2 analytically ! ! D140 D(20,18,75,85) 99.6006 calculate D2E/DX2 analytically ! ! D141 D(24,23,26,1) 61.4167 calculate D2E/DX2 analytically ! ! D142 D(24,23,26,32) -62.0848 calculate D2E/DX2 analytically ! ! D143 D(24,23,26,40) 179.5874 calculate D2E/DX2 analytically ! ! D144 D(25,23,26,1) -55.6626 calculate D2E/DX2 analytically ! ! D145 D(25,23,26,32) -179.1641 calculate D2E/DX2 analytically ! ! D146 D(25,23,26,40) 62.508 calculate D2E/DX2 analytically ! ! D147 D(27,23,26,1) -177.1722 calculate D2E/DX2 analytically ! ! D148 D(27,23,26,32) 59.3263 calculate D2E/DX2 analytically ! ! D149 D(27,23,26,40) -59.0016 calculate D2E/DX2 analytically ! ! D150 D(24,23,27,28) -59.0673 calculate D2E/DX2 analytically ! ! D151 D(24,23,27,29) 60.9761 calculate D2E/DX2 analytically ! ! D152 D(24,23,27,43) -179.1499 calculate D2E/DX2 analytically ! ! D153 D(25,23,27,28) 59.4217 calculate D2E/DX2 analytically ! ! D154 D(25,23,27,29) 179.465 calculate D2E/DX2 analytically ! ! D155 D(25,23,27,43) -60.6609 calculate D2E/DX2 analytically ! ! D156 D(26,23,27,28) 179.8826 calculate D2E/DX2 analytically ! ! D157 D(26,23,27,29) -60.074 calculate D2E/DX2 analytically ! ! D158 D(26,23,27,43) 59.8 calculate D2E/DX2 analytically ! ! D159 D(1,26,32,33) 59.9568 calculate D2E/DX2 analytically ! ! D160 D(1,26,32,34) -57.5022 calculate D2E/DX2 analytically ! ! D161 D(1,26,32,35) -179.1522 calculate D2E/DX2 analytically ! ! D162 D(23,26,32,33) 179.8052 calculate D2E/DX2 analytically ! ! D163 D(23,26,32,34) 62.3462 calculate D2E/DX2 analytically ! ! D164 D(23,26,32,35) -59.3038 calculate D2E/DX2 analytically ! ! D165 D(40,26,32,33) -62.4641 calculate D2E/DX2 analytically ! ! D166 D(40,26,32,34) -179.9231 calculate D2E/DX2 analytically ! ! D167 D(40,26,32,35) 58.4269 calculate D2E/DX2 analytically ! ! D168 D(1,26,40,41) 54.7533 calculate D2E/DX2 analytically ! ! D169 D(1,26,40,42) -61.6947 calculate D2E/DX2 analytically ! ! D170 D(1,26,40,46) 176.6055 calculate D2E/DX2 analytically ! ! D171 D(23,26,40,41) -62.4783 calculate D2E/DX2 analytically ! ! D172 D(23,26,40,42) -178.9263 calculate D2E/DX2 analytically ! ! D173 D(23,26,40,46) 59.3739 calculate D2E/DX2 analytically ! ! D174 D(32,26,40,41) 179.8116 calculate D2E/DX2 analytically ! ! D175 D(32,26,40,42) 63.3636 calculate D2E/DX2 analytically ! ! D176 D(32,26,40,46) -58.3363 calculate D2E/DX2 analytically ! ! D177 D(23,27,29,30) -61.2003 calculate D2E/DX2 analytically ! ! D178 D(23,27,29,31) -179.1312 calculate D2E/DX2 analytically ! ! D179 D(23,27,29,35) 59.679 calculate D2E/DX2 analytically ! ! D180 D(28,27,29,30) 58.6356 calculate D2E/DX2 analytically ! ! D181 D(28,27,29,31) -59.2953 calculate D2E/DX2 analytically ! ! D182 D(28,27,29,35) 179.5148 calculate D2E/DX2 analytically ! ! D183 D(43,27,29,30) 178.9417 calculate D2E/DX2 analytically ! ! D184 D(43,27,29,31) 61.0108 calculate D2E/DX2 analytically ! ! D185 D(43,27,29,35) -60.179 calculate D2E/DX2 analytically ! ! D186 D(23,27,43,44) 60.9899 calculate D2E/DX2 analytically ! ! D187 D(23,27,43,45) 178.8892 calculate D2E/DX2 analytically ! ! D188 D(23,27,43,46) -59.7665 calculate D2E/DX2 analytically ! ! D189 D(28,27,43,44) -58.8821 calculate D2E/DX2 analytically ! ! D190 D(28,27,43,45) 59.0171 calculate D2E/DX2 analytically ! ! D191 D(28,27,43,46) -179.6386 calculate D2E/DX2 analytically ! ! D192 D(29,27,43,44) -179.185 calculate D2E/DX2 analytically ! ! D193 D(29,27,43,45) -61.2858 calculate D2E/DX2 analytically ! ! D194 D(29,27,43,46) 60.0585 calculate D2E/DX2 analytically ! ! D195 D(27,29,35,32) -59.7741 calculate D2E/DX2 analytically ! ! D196 D(27,29,35,36) -179.5987 calculate D2E/DX2 analytically ! ! D197 D(27,29,35,37) 60.1463 calculate D2E/DX2 analytically ! ! D198 D(30,29,35,32) 61.1101 calculate D2E/DX2 analytically ! ! D199 D(30,29,35,36) -58.7146 calculate D2E/DX2 analytically ! ! D200 D(30,29,35,37) -178.9696 calculate D2E/DX2 analytically ! ! D201 D(31,29,35,32) 179.0109 calculate D2E/DX2 analytically ! ! D202 D(31,29,35,36) 59.1862 calculate D2E/DX2 analytically ! ! D203 D(31,29,35,37) -61.0688 calculate D2E/DX2 analytically ! ! D204 D(26,32,35,29) 60.3113 calculate D2E/DX2 analytically ! ! D205 D(26,32,35,36) -179.6305 calculate D2E/DX2 analytically ! ! D206 D(26,32,35,37) -59.6337 calculate D2E/DX2 analytically ! ! D207 D(33,32,35,29) -178.5896 calculate D2E/DX2 analytically ! ! D208 D(33,32,35,36) -58.5314 calculate D2E/DX2 analytically ! ! D209 D(33,32,35,37) 61.4654 calculate D2E/DX2 analytically ! ! D210 D(34,32,35,29) -61.231 calculate D2E/DX2 analytically ! ! D211 D(34,32,35,36) 58.8272 calculate D2E/DX2 analytically ! ! D212 D(34,32,35,37) 178.824 calculate D2E/DX2 analytically ! ! D213 D(29,35,37,38) 61.331 calculate D2E/DX2 analytically ! ! D214 D(29,35,37,39) 179.1395 calculate D2E/DX2 analytically ! ! D215 D(29,35,37,46) -59.9984 calculate D2E/DX2 analytically ! ! D216 D(32,35,37,38) -178.7015 calculate D2E/DX2 analytically ! ! D217 D(32,35,37,39) -60.893 calculate D2E/DX2 analytically ! ! D218 D(32,35,37,46) 59.9691 calculate D2E/DX2 analytically ! ! D219 D(36,35,37,38) -58.9313 calculate D2E/DX2 analytically ! ! D220 D(36,35,37,39) 58.8772 calculate D2E/DX2 analytically ! ! D221 D(36,35,37,46) 179.7393 calculate D2E/DX2 analytically ! ! D222 D(35,37,46,40) -59.9091 calculate D2E/DX2 analytically ! ! D223 D(35,37,46,43) 59.8819 calculate D2E/DX2 analytically ! ! D224 D(35,37,46,47) -179.8652 calculate D2E/DX2 analytically ! ! D225 D(38,37,46,40) 178.8712 calculate D2E/DX2 analytically ! ! D226 D(38,37,46,43) -61.3378 calculate D2E/DX2 analytically ! ! D227 D(38,37,46,47) 58.9151 calculate D2E/DX2 analytically ! ! D228 D(39,37,46,40) 60.9559 calculate D2E/DX2 analytically ! ! D229 D(39,37,46,43) -179.253 calculate D2E/DX2 analytically ! ! D230 D(39,37,46,47) -59.0001 calculate D2E/DX2 analytically ! ! D231 D(26,40,46,37) 59.4094 calculate D2E/DX2 analytically ! ! D232 D(26,40,46,43) -60.541 calculate D2E/DX2 analytically ! ! D233 D(26,40,46,47) 179.5584 calculate D2E/DX2 analytically ! ! D234 D(41,40,46,37) -179.8297 calculate D2E/DX2 analytically ! ! D235 D(41,40,46,43) 60.22 calculate D2E/DX2 analytically ! ! D236 D(41,40,46,47) -59.6807 calculate D2E/DX2 analytically ! ! D237 D(42,40,46,37) -61.8043 calculate D2E/DX2 analytically ! ! D238 D(42,40,46,43) 178.2454 calculate D2E/DX2 analytically ! ! D239 D(42,40,46,47) 58.3448 calculate D2E/DX2 analytically ! ! D240 D(27,43,46,37) -59.9096 calculate D2E/DX2 analytically ! ! D241 D(27,43,46,40) 60.0416 calculate D2E/DX2 analytically ! ! D242 D(27,43,46,47) 179.7929 calculate D2E/DX2 analytically ! ! D243 D(44,43,46,37) 179.2745 calculate D2E/DX2 analytically ! ! D244 D(44,43,46,40) -60.7743 calculate D2E/DX2 analytically ! ! D245 D(44,43,46,47) 58.977 calculate D2E/DX2 analytically ! ! D246 D(45,43,46,37) 61.3348 calculate D2E/DX2 analytically ! ! D247 D(45,43,46,40) -178.7139 calculate D2E/DX2 analytically ! ! D248 D(45,43,46,47) -58.9626 calculate D2E/DX2 analytically ! ! D249 D(49,48,51,52) 57.6074 calculate D2E/DX2 analytically ! ! D250 D(49,48,51,57) -62.4078 calculate D2E/DX2 analytically ! ! D251 D(49,48,51,65) 177.7094 calculate D2E/DX2 analytically ! ! D252 D(50,48,51,52) -59.7138 calculate D2E/DX2 analytically ! ! D253 D(50,48,51,57) -179.729 calculate D2E/DX2 analytically ! ! D254 D(50,48,51,65) 60.3882 calculate D2E/DX2 analytically ! ! D255 D(53,48,51,52) 179.215 calculate D2E/DX2 analytically ! ! D256 D(53,48,51,57) 59.1998 calculate D2E/DX2 analytically ! ! D257 D(53,48,51,65) -60.683 calculate D2E/DX2 analytically ! ! D258 D(49,48,53,6) -61.7963 calculate D2E/DX2 analytically ! ! D259 D(49,48,53,54) 63.514 calculate D2E/DX2 analytically ! ! D260 D(49,48,53,68) -178.7346 calculate D2E/DX2 analytically ! ! D261 D(50,48,53,6) 55.1664 calculate D2E/DX2 analytically ! ! D262 D(50,48,53,54) -179.5233 calculate D2E/DX2 analytically ! ! D263 D(50,48,53,68) -61.7719 calculate D2E/DX2 analytically ! ! D264 D(51,48,53,6) 176.54 calculate D2E/DX2 analytically ! ! D265 D(51,48,53,54) -58.1496 calculate D2E/DX2 analytically ! ! D266 D(51,48,53,68) 59.6018 calculate D2E/DX2 analytically ! ! D267 D(48,51,57,58) 178.5975 calculate D2E/DX2 analytically ! ! D268 D(48,51,57,59) 60.7967 calculate D2E/DX2 analytically ! ! D269 D(48,51,57,60) -60.146 calculate D2E/DX2 analytically ! ! D270 D(52,51,57,58) 58.7291 calculate D2E/DX2 analytically ! ! D271 D(52,51,57,59) -59.0717 calculate D2E/DX2 analytically ! ! D272 D(52,51,57,60) 179.9857 calculate D2E/DX2 analytically ! ! D273 D(65,51,57,58) -61.5664 calculate D2E/DX2 analytically ! ! D274 D(65,51,57,59) -179.3672 calculate D2E/DX2 analytically ! ! D275 D(65,51,57,60) 59.6901 calculate D2E/DX2 analytically ! ! D276 D(48,51,65,66) -61.1354 calculate D2E/DX2 analytically ! ! D277 D(48,51,65,67) -179.0305 calculate D2E/DX2 analytically ! ! D278 D(48,51,65,71) 59.8431 calculate D2E/DX2 analytically ! ! D279 D(52,51,65,66) 58.801 calculate D2E/DX2 analytically ! ! D280 D(52,51,65,67) -59.0941 calculate D2E/DX2 analytically ! ! D281 D(52,51,65,71) 179.7795 calculate D2E/DX2 analytically ! ! D282 D(57,51,65,66) 179.0775 calculate D2E/DX2 analytically ! ! D283 D(57,51,65,67) 61.1824 calculate D2E/DX2 analytically ! ! D284 D(57,51,65,71) -59.944 calculate D2E/DX2 analytically ! ! D285 D(6,53,54,55) 61.719 calculate D2E/DX2 analytically ! ! D286 D(6,53,54,56) -55.3252 calculate D2E/DX2 analytically ! ! D287 D(6,53,54,60) -177.2987 calculate D2E/DX2 analytically ! ! D288 D(48,53,54,55) -62.712 calculate D2E/DX2 analytically ! ! D289 D(48,53,54,56) -179.7563 calculate D2E/DX2 analytically ! ! D290 D(48,53,54,60) 58.2703 calculate D2E/DX2 analytically ! ! D291 D(68,53,54,55) 179.5857 calculate D2E/DX2 analytically ! ! D292 D(68,53,54,56) 62.5414 calculate D2E/DX2 analytically ! ! D293 D(68,53,54,60) -59.432 calculate D2E/DX2 analytically ! ! D294 D(6,53,68,69) -57.5144 calculate D2E/DX2 analytically ! ! D295 D(6,53,68,70) 59.5649 calculate D2E/DX2 analytically ! ! D296 D(6,53,68,71) -178.9672 calculate D2E/DX2 analytically ! ! D297 D(48,53,68,69) 62.2413 calculate D2E/DX2 analytically ! ! D298 D(48,53,68,70) 179.3205 calculate D2E/DX2 analytically ! ! D299 D(48,53,68,71) -59.2116 calculate D2E/DX2 analytically ! ! D300 D(54,53,68,69) -179.1141 calculate D2E/DX2 analytically ! ! D301 D(54,53,68,70) -62.0348 calculate D2E/DX2 analytically ! ! D302 D(54,53,68,71) 59.4331 calculate D2E/DX2 analytically ! ! D303 D(53,54,60,57) -59.4831 calculate D2E/DX2 analytically ! ! D304 D(53,54,60,61) -179.4205 calculate D2E/DX2 analytically ! ! D305 D(53,54,60,62) 60.4627 calculate D2E/DX2 analytically ! ! D306 D(55,54,60,57) 61.4551 calculate D2E/DX2 analytically ! ! D307 D(55,54,60,61) -58.4823 calculate D2E/DX2 analytically ! ! D308 D(55,54,60,62) -178.5991 calculate D2E/DX2 analytically ! ! D309 D(56,54,60,57) 179.3332 calculate D2E/DX2 analytically ! ! D310 D(56,54,60,61) 59.3958 calculate D2E/DX2 analytically ! ! D311 D(56,54,60,62) -60.721 calculate D2E/DX2 analytically ! ! D312 D(51,57,60,54) 60.2666 calculate D2E/DX2 analytically ! ! D313 D(51,57,60,61) -179.9555 calculate D2E/DX2 analytically ! ! D314 D(51,57,60,62) -59.6716 calculate D2E/DX2 analytically ! ! D315 D(58,57,60,54) -178.5161 calculate D2E/DX2 analytically ! ! D316 D(58,57,60,61) -58.7382 calculate D2E/DX2 analytically ! ! D317 D(58,57,60,62) 61.5457 calculate D2E/DX2 analytically ! ! D318 D(59,57,60,54) -60.6929 calculate D2E/DX2 analytically ! ! D319 D(59,57,60,61) 59.0849 calculate D2E/DX2 analytically ! ! D320 D(59,57,60,62) 179.3688 calculate D2E/DX2 analytically ! ! D321 D(54,60,62,63) 61.0318 calculate D2E/DX2 analytically ! ! D322 D(54,60,62,64) 178.9522 calculate D2E/DX2 analytically ! ! D323 D(54,60,62,71) -59.9145 calculate D2E/DX2 analytically ! ! D324 D(57,60,62,63) -179.1618 calculate D2E/DX2 analytically ! ! D325 D(57,60,62,64) -61.2414 calculate D2E/DX2 analytically ! ! D326 D(57,60,62,71) 59.8919 calculate D2E/DX2 analytically ! ! D327 D(61,60,62,63) -58.9022 calculate D2E/DX2 analytically ! ! D328 D(61,60,62,64) 59.0183 calculate D2E/DX2 analytically ! ! D329 D(61,60,62,71) -179.8485 calculate D2E/DX2 analytically ! ! D330 D(60,62,71,65) -60.204 calculate D2E/DX2 analytically ! ! D331 D(60,62,71,68) 59.7314 calculate D2E/DX2 analytically ! ! D332 D(60,62,71,72) 179.4347 calculate D2E/DX2 analytically ! ! D333 D(63,62,71,65) 178.8763 calculate D2E/DX2 analytically ! ! D334 D(63,62,71,68) -61.1883 calculate D2E/DX2 analytically ! ! D335 D(63,62,71,72) 58.515 calculate D2E/DX2 analytically ! ! D336 D(64,62,71,65) 60.9953 calculate D2E/DX2 analytically ! ! D337 D(64,62,71,68) -179.0693 calculate D2E/DX2 analytically ! ! D338 D(64,62,71,72) -59.366 calculate D2E/DX2 analytically ! ! D339 D(51,65,71,62) 60.2357 calculate D2E/DX2 analytically ! ! D340 D(51,65,71,68) -59.5279 calculate D2E/DX2 analytically ! ! D341 D(51,65,71,72) -179.3994 calculate D2E/DX2 analytically ! ! D342 D(66,65,71,62) -178.8258 calculate D2E/DX2 analytically ! ! D343 D(66,65,71,68) 61.4107 calculate D2E/DX2 analytically ! ! D344 D(66,65,71,72) -58.4609 calculate D2E/DX2 analytically ! ! D345 D(67,65,71,62) -60.9566 calculate D2E/DX2 analytically ! ! D346 D(67,65,71,68) 179.2798 calculate D2E/DX2 analytically ! ! D347 D(67,65,71,72) 59.4083 calculate D2E/DX2 analytically ! ! D348 D(53,68,71,62) -60.067 calculate D2E/DX2 analytically ! ! D349 D(53,68,71,65) 59.805 calculate D2E/DX2 analytically ! ! D350 D(53,68,71,72) 179.9503 calculate D2E/DX2 analytically ! ! D351 D(69,68,71,62) 178.8696 calculate D2E/DX2 analytically ! ! D352 D(69,68,71,65) -61.2585 calculate D2E/DX2 analytically ! ! D353 D(69,68,71,72) 58.8869 calculate D2E/DX2 analytically ! ! D354 D(70,68,71,62) 60.6242 calculate D2E/DX2 analytically ! ! D355 D(70,68,71,65) -179.5039 calculate D2E/DX2 analytically ! ! D356 D(70,68,71,72) -59.3585 calculate D2E/DX2 analytically ! ! D357 D(15,74,75,18) 33.5647 calculate D2E/DX2 analytically ! ! D358 D(15,74,75,84) -84.4681 calculate D2E/DX2 analytically ! ! D359 D(15,74,75,85) 154.6616 calculate D2E/DX2 analytically ! ! D360 D(82,74,75,18) 155.183 calculate D2E/DX2 analytically ! ! D361 D(82,74,75,84) 37.1502 calculate D2E/DX2 analytically ! ! D362 D(82,74,75,85) -83.7201 calculate D2E/DX2 analytically ! ! D363 D(83,74,75,18) -82.3722 calculate D2E/DX2 analytically ! ! D364 D(83,74,75,84) 159.595 calculate D2E/DX2 analytically ! ! D365 D(83,74,75,85) 38.7247 calculate D2E/DX2 analytically ! ! D366 D(9,76,77,12) -19.611 calculate D2E/DX2 analytically ! ! D367 D(9,76,77,80) -141.4112 calculate D2E/DX2 analytically ! ! D368 D(9,76,77,81) 97.143 calculate D2E/DX2 analytically ! ! D369 D(78,76,77,12) 99.3801 calculate D2E/DX2 analytically ! ! D370 D(78,76,77,80) -22.4201 calculate D2E/DX2 analytically ! ! D371 D(78,76,77,81) -143.8659 calculate D2E/DX2 analytically ! ! D372 D(79,76,77,12) -140.5481 calculate D2E/DX2 analytically ! ! D373 D(79,76,77,80) 97.6517 calculate D2E/DX2 analytically ! ! D374 D(79,76,77,81) -23.7941 calculate D2E/DX2 analytically ! ! D375 D(22,86,87,88) -179.9843 calculate D2E/DX2 analytically ! ! D376 D(22,86,87,89) -59.9851 calculate D2E/DX2 analytically ! ! D377 D(22,86,87,90) 59.9852 calculate D2E/DX2 analytically ! ! D378 D(91,86,87,88) 60.2715 calculate D2E/DX2 analytically ! ! D379 D(91,86,87,89) -179.7294 calculate D2E/DX2 analytically ! ! D380 D(91,86,87,90) -59.7591 calculate D2E/DX2 analytically ! ! D381 D(95,86,87,88) -60.4212 calculate D2E/DX2 analytically ! ! D382 D(95,86,87,89) 59.5779 calculate D2E/DX2 analytically ! ! D383 D(95,86,87,90) 179.5483 calculate D2E/DX2 analytically ! ! D384 D(22,86,91,92) -179.6096 calculate D2E/DX2 analytically ! ! D385 D(22,86,91,93) -59.6792 calculate D2E/DX2 analytically ! ! D386 D(22,86,91,94) 60.4506 calculate D2E/DX2 analytically ! ! D387 D(87,86,91,92) -60.4587 calculate D2E/DX2 analytically ! ! D388 D(87,86,91,93) 59.4717 calculate D2E/DX2 analytically ! ! D389 D(87,86,91,94) 179.6014 calculate D2E/DX2 analytically ! ! D390 D(95,86,91,92) 60.1006 calculate D2E/DX2 analytically ! ! D391 D(95,86,91,93) -179.969 calculate D2E/DX2 analytically ! ! D392 D(95,86,91,94) -59.8393 calculate D2E/DX2 analytically ! ! D393 D(22,86,95,96) -60.6559 calculate D2E/DX2 analytically ! ! D394 D(22,86,95,97) 59.4791 calculate D2E/DX2 analytically ! ! D395 D(22,86,95,98) 179.4185 calculate D2E/DX2 analytically ! ! D396 D(87,86,95,96) -179.6872 calculate D2E/DX2 analytically ! ! D397 D(87,86,95,97) -59.5522 calculate D2E/DX2 analytically ! ! D398 D(87,86,95,98) 60.3872 calculate D2E/DX2 analytically ! ! D399 D(91,86,95,96) 59.6966 calculate D2E/DX2 analytically ! ! D400 D(91,86,95,97) 179.8315 calculate D2E/DX2 analytically ! ! D401 D(91,86,95,98) -60.229 calculate D2E/DX2 analytically ! ! D402 D(4,99,100,101) -93.3829 calculate D2E/DX2 analytically ! ! D403 D(4,99,100,105) 147.59 calculate D2E/DX2 analytically ! ! D404 D(4,99,100,111) 24.947 calculate D2E/DX2 analytically ! ! D405 D(102,99,100,101) 77.6539 calculate D2E/DX2 analytically ! ! D406 D(102,99,100,105) -41.3732 calculate D2E/DX2 analytically ! ! D407 D(102,99,100,111) -164.0162 calculate D2E/DX2 analytically ! ! D408 D(4,99,102,103) 92.2428 calculate D2E/DX2 analytically ! ! D409 D(4,99,102,104) -25.4884 calculate D2E/DX2 analytically ! ! D410 D(4,99,102,108) -148.2145 calculate D2E/DX2 analytically ! ! D411 D(100,99,102,103) -79.5051 calculate D2E/DX2 analytically ! ! D412 D(100,99,102,104) 162.7637 calculate D2E/DX2 analytically ! ! D413 D(100,99,102,108) 40.0376 calculate D2E/DX2 analytically ! ! D414 D(99,100,105,106) 147.0073 calculate D2E/DX2 analytically ! ! D415 D(99,100,105,107) -93.0543 calculate D2E/DX2 analytically ! ! D416 D(99,100,105,108) 25.3603 calculate D2E/DX2 analytically ! ! D417 D(101,100,105,106) 29.126 calculate D2E/DX2 analytically ! ! D418 D(101,100,105,107) 149.0644 calculate D2E/DX2 analytically ! ! D419 D(101,100,105,108) -92.521 calculate D2E/DX2 analytically ! ! D420 D(111,100,105,106) -95.1975 calculate D2E/DX2 analytically ! ! D421 D(111,100,105,107) 24.7409 calculate D2E/DX2 analytically ! ! D422 D(111,100,105,108) 143.1555 calculate D2E/DX2 analytically ! ! D423 D(99,102,108,105) -22.1515 calculate D2E/DX2 analytically ! ! D424 D(99,102,108,109) -143.5203 calculate D2E/DX2 analytically ! ! D425 D(99,102,108,110) 96.6847 calculate D2E/DX2 analytically ! ! D426 D(103,102,108,105) 96.0844 calculate D2E/DX2 analytically ! ! D427 D(103,102,108,109) -25.2844 calculate D2E/DX2 analytically ! ! D428 D(103,102,108,110) -145.0794 calculate D2E/DX2 analytically ! ! D429 D(104,102,108,105) -140.44 calculate D2E/DX2 analytically ! ! D430 D(104,102,108,109) 98.1912 calculate D2E/DX2 analytically ! ! D431 D(104,102,108,110) -21.6039 calculate D2E/DX2 analytically ! ! D432 D(100,105,108,102) -1.8764 calculate D2E/DX2 analytically ! ! D433 D(100,105,108,109) 118.6338 calculate D2E/DX2 analytically ! ! D434 D(100,105,108,110) -120.7085 calculate D2E/DX2 analytically ! ! D435 D(106,105,108,102) -122.755 calculate D2E/DX2 analytically ! ! D436 D(106,105,108,109) -2.2448 calculate D2E/DX2 analytically ! ! D437 D(106,105,108,110) 118.4129 calculate D2E/DX2 analytically ! ! D438 D(107,105,108,102) 116.3256 calculate D2E/DX2 analytically ! ! D439 D(107,105,108,109) -123.1642 calculate D2E/DX2 analytically ! ! D440 D(107,105,108,110) -2.5065 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.466914 1.138987 0.664498 2 1 0 0.883144 0.023823 0.033469 3 8 0 -0.788070 0.984277 0.893370 4 3 0 -2.109359 -0.261786 0.177483 5 8 0 -0.658065 -1.335017 -0.570043 6 6 0 0.531515 -1.333784 -0.132166 7 8 0 -3.519503 -1.535935 -0.814228 8 8 0 -2.703828 -1.019339 1.992518 9 6 0 -4.829889 -1.751517 -0.293764 10 1 0 -5.570348 -1.206857 -0.911339 11 1 0 -4.844469 -1.336633 0.724029 12 6 0 -3.208292 -2.608811 -1.695607 13 1 0 -3.689246 -2.440135 -2.682506 14 1 0 -2.116442 -2.618835 -1.812746 15 6 0 -2.348670 -0.290064 3.172886 16 1 0 -2.090015 0.730686 2.861197 17 1 0 -3.210166 -0.271637 3.871216 18 6 0 -2.308683 -2.397416 2.125505 19 1 0 -1.672656 -2.641128 1.260076 20 1 0 -3.207780 -3.037577 2.094323 21 6 0 1.367966 1.028650 1.831832 22 6 0 2.061605 0.836271 2.811391 23 6 0 0.522470 3.616948 0.288326 24 1 0 1.118465 3.747035 1.210440 25 1 0 -0.541170 3.623327 0.579467 26 6 0 0.855382 2.247403 -0.352639 27 6 0 0.818805 4.759636 -0.697781 28 1 0 0.572624 5.726076 -0.221718 29 6 0 2.310713 4.734009 -1.075267 30 1 0 2.931453 4.884828 -0.172519 31 1 0 2.541769 5.560810 -1.772675 32 6 0 2.346600 2.243406 -0.735124 33 1 0 2.613525 1.275811 -1.192162 34 1 0 2.967703 2.354302 0.171508 35 6 0 2.650221 3.381461 -1.726574 36 1 0 3.722268 3.356373 -1.992522 37 6 0 1.798441 3.195347 -2.995588 38 1 0 2.025300 3.994828 -3.725540 39 1 0 2.047263 2.232003 -3.478992 40 6 0 0.003400 2.089955 -1.628160 41 1 0 -1.061041 2.090095 -1.348303 42 1 0 0.211256 1.110587 -2.091077 43 6 0 -0.033988 4.575288 -1.966057 44 1 0 -1.108733 4.607070 -1.706084 45 1 0 0.155866 5.402779 -2.675134 46 6 0 0.305664 3.224264 -2.620579 47 1 0 -0.308362 3.088452 -3.529345 48 6 0 3.044926 -1.622315 -0.313355 49 1 0 3.210048 -0.533418 -0.252819 50 1 0 3.046506 -2.002147 0.725660 51 6 0 4.176178 -2.283857 -1.118766 52 1 0 5.146779 -2.053618 -0.644268 53 6 0 1.679150 -1.912392 -0.966671 54 6 0 1.679768 -1.395073 -2.416178 55 1 0 1.814619 -0.300298 -2.419222 56 1 0 0.699162 -1.600891 -2.878112 57 6 0 4.162707 -1.738417 -2.559197 58 1 0 4.987796 -2.187775 -3.142548 59 1 0 4.327630 -0.644726 -2.550098 60 6 0 2.809675 -2.059551 -3.221283 61 1 0 2.800992 -1.668795 -4.254575 62 6 0 2.597078 -3.583656 -3.243193 63 1 0 1.634018 -3.823401 -3.730867 64 1 0 3.393678 -4.071069 -3.835533 65 6 0 3.961726 -3.807767 -1.144921 66 1 0 3.986537 -4.210220 -0.115178 67 1 0 4.778474 -4.297918 -1.706752 68 6 0 1.477159 -3.451295 -1.000925 69 1 0 1.457340 -3.844158 0.033198 70 1 0 0.496357 -3.676481 -1.455610 71 6 0 2.606031 -4.123555 -1.801734 72 1 0 2.443497 -5.216353 -1.812647 73 1 0 0.679668 -1.548454 0.960906 74 6 0 -1.167384 -1.054112 3.760190 75 6 0 -1.557726 -2.509243 3.463275 76 6 0 -5.075077 -3.281364 -0.346718 77 6 0 -3.792573 -3.840393 -1.003617 78 1 0 -5.965544 -3.511117 -0.954647 79 1 0 -5.241221 -3.706691 0.655893 80 1 0 -3.992635 -4.668939 -1.702141 81 1 0 -3.087154 -4.201047 -0.236817 82 1 0 -1.015414 -0.854682 4.833910 83 1 0 -0.250400 -0.772740 3.217258 84 1 0 -2.225580 -2.895929 4.252529 85 1 0 -0.688422 -3.183509 3.395429 86 6 0 2.893286 0.554441 3.993475 87 6 0 3.099013 -0.973803 4.098695 88 1 0 3.721172 -1.214845 4.979611 89 1 0 2.130097 -1.492345 4.202425 90 1 0 3.602797 -1.364469 3.197402 91 6 0 4.260745 1.254769 3.842626 92 1 0 4.895882 1.043862 4.721942 93 1 0 4.786366 0.897960 2.939798 94 1 0 4.135099 2.348287 3.758608 95 6 0 2.177604 1.069733 5.261061 96 1 0 2.015120 2.160128 5.204819 97 1 0 1.195610 0.580453 5.382125 98 1 0 2.787917 0.854410 6.156756 99 8 0 -3.352027 1.243775 -0.419059 100 6 0 -4.009237 1.440591 -1.663898 101 1 0 -3.380665 2.084620 -2.312333 102 6 0 -3.550657 2.438473 0.327342 103 1 0 -2.837051 3.210900 -0.019039 104 1 0 -3.337529 2.218057 1.382192 105 6 0 -5.330123 2.142189 -1.305323 106 1 0 -5.646680 2.843183 -2.094001 107 1 0 -6.134389 1.400829 -1.170919 108 6 0 -5.007289 2.851375 0.038382 109 1 0 -5.109031 3.946534 -0.024935 110 1 0 -5.678974 2.498673 0.837425 111 1 0 -4.123580 0.456452 -2.137205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713739 0.0613362 0.0545917 Standard basis: def2SVPP (5D, 7F) There are 814 symmetry adapted cartesian basis functions of A symmetry. There are 769 symmetry adapted basis functions of A symmetry. 769 basis functions, 1401 primitive gaussians, 814 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6632.6798522264 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 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. Nuclear repulsion after empirical dispersion term = 6632.4180112673 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175287. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 769 RedAO= T EigKep= 2.00D-04 NBF= 769 NBsUse= 769 1.00D-06 EigRej= -1.00D+00 NBFU= 769 Initial guess from the checkpoint file: "checkpoint.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. Inv3: Mode=1 IEnd= 105387987. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 5908. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 5899 9. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 5908. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3702 1305. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -1945.79210415 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0108 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 769 NBasis= 769 NAE= 174 NBE= 174 NFC= 0 NFV= 0 NROrb= 769 NOA= 174 NOB= 174 NVA= 595 NVB= 595 **** Warning!!: The largest alpha MO coefficient is 0.11636381D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175287. LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 8 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 112 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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 336 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 333 vectors produced by pass 0 Test12= 1.04D-13 1.00D-09 XBig12= 3.50D+02 7.26D+00. AX will form 96 AO Fock derivatives at one time. 333 vectors produced by pass 1 Test12= 1.04D-13 1.00D-09 XBig12= 3.95D+01 8.02D-01. 333 vectors produced by pass 2 Test12= 1.04D-13 1.00D-09 XBig12= 4.00D-01 6.19D-02. 333 vectors produced by pass 3 Test12= 1.04D-13 1.00D-09 XBig12= 1.23D-03 2.78D-03. 333 vectors produced by pass 4 Test12= 1.04D-13 1.00D-09 XBig12= 1.72D-06 7.97D-05. 173 vectors produced by pass 5 Test12= 1.04D-13 1.00D-09 XBig12= 1.40D-09 1.97D-06. 4 vectors produced by pass 6 Test12= 1.04D-13 1.00D-09 XBig12= 1.06D-12 5.59D-08. 2 vectors produced by pass 7 Test12= 1.04D-13 1.00D-09 XBig12= 8.26D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1844 with 336 vectors. Isotropic polarizability for W= 0.000000 571.31 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. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14165 -19.13634 -19.13598 -19.07875 -19.05901 Alpha occ. eigenvalues -- -10.24699 -10.23241 -10.22289 -10.22259 -10.22093 Alpha occ. eigenvalues -- -10.21984 -10.21716 -10.21678 -10.21608 -10.18165 Alpha occ. eigenvalues -- -10.18065 -10.18049 -10.18014 -10.17919 -10.17863 Alpha occ. eigenvalues -- -10.17791 -10.17766 -10.17681 -10.17629 -10.17487 Alpha occ. eigenvalues -- -10.17460 -10.17445 -10.17390 -10.17386 -10.17350 Alpha occ. eigenvalues -- -10.17295 -10.17194 -10.16925 -10.16808 -10.16789 Alpha occ. eigenvalues -- -10.16785 -10.16670 -10.16606 -10.16599 -10.16587 Alpha occ. eigenvalues -- -10.16575 -10.16458 -10.16294 -10.16225 -10.15624 Alpha occ. eigenvalues -- -1.87343 -1.03722 -1.02970 -1.02314 -0.97444 Alpha occ. eigenvalues -- -0.95555 -0.86018 -0.85630 -0.82171 -0.77068 Alpha occ. eigenvalues -- -0.76969 -0.76887 -0.76676 -0.76235 -0.75623 Alpha occ. eigenvalues -- -0.75593 -0.75324 -0.75227 -0.72975 -0.72693 Alpha occ. eigenvalues -- -0.72588 -0.72379 -0.67861 -0.67843 -0.65603 Alpha occ. eigenvalues -- -0.65456 -0.65143 -0.65022 -0.63986 -0.61506 Alpha occ. eigenvalues -- -0.59131 -0.58803 -0.58624 -0.58518 -0.58406 Alpha occ. eigenvalues -- -0.58283 -0.57937 -0.57650 -0.57393 -0.57044 Alpha occ. eigenvalues -- -0.57002 -0.55024 -0.53422 -0.51523 -0.50973 Alpha occ. eigenvalues -- -0.50857 -0.50337 -0.49970 -0.49012 -0.48715 Alpha occ. eigenvalues -- -0.48372 -0.47678 -0.46182 -0.45656 -0.45535 Alpha occ. eigenvalues -- -0.44961 -0.44855 -0.44637 -0.44604 -0.44553 Alpha occ. eigenvalues -- -0.44245 -0.44132 -0.44051 -0.44042 -0.43876 Alpha occ. eigenvalues -- -0.43780 -0.42456 -0.42428 -0.41839 -0.41425 Alpha occ. eigenvalues -- -0.41056 -0.40665 -0.40484 -0.40274 -0.39975 Alpha occ. eigenvalues -- -0.39928 -0.39804 -0.39783 -0.39447 -0.39260 Alpha occ. eigenvalues -- -0.39167 -0.39043 -0.38952 -0.38851 -0.38762 Alpha occ. eigenvalues -- -0.38376 -0.38275 -0.37957 -0.36701 -0.36243 Alpha occ. eigenvalues -- -0.36010 -0.35624 -0.35390 -0.35167 -0.34824 Alpha occ. eigenvalues -- -0.34789 -0.34274 -0.34115 -0.33545 -0.33471 Alpha occ. eigenvalues -- -0.32943 -0.32797 -0.32695 -0.32665 -0.32605 Alpha occ. eigenvalues -- -0.32479 -0.32352 -0.32218 -0.32201 -0.32107 Alpha occ. eigenvalues -- -0.31993 -0.31896 -0.31826 -0.31654 -0.30232 Alpha occ. eigenvalues -- -0.29626 -0.29187 -0.28016 -0.27819 -0.27474 Alpha occ. eigenvalues -- -0.26940 -0.26680 -0.26257 -0.25915 -0.25616 Alpha occ. eigenvalues -- -0.25379 -0.22463 -0.21866 -0.20597 Alpha virt. eigenvalues -- -0.02493 0.01238 0.03410 0.04021 0.04693 Alpha virt. eigenvalues -- 0.05292 0.05623 0.06091 0.06615 0.06778 Alpha virt. eigenvalues -- 0.07254 0.07447 0.07693 0.08149 0.08486 Alpha virt. eigenvalues -- 0.08836 0.08982 0.09221 0.09502 0.09758 Alpha virt. eigenvalues -- 0.10125 0.10240 0.10380 0.10669 0.10958 Alpha virt. eigenvalues -- 0.11040 0.11281 0.11415 0.11492 0.11543 Alpha virt. eigenvalues -- 0.11909 0.12315 0.12507 0.12606 0.12870 Alpha virt. eigenvalues -- 0.13224 0.13513 0.13926 0.14059 0.14356 Alpha virt. eigenvalues -- 0.14564 0.14982 0.15104 0.15407 0.15682 Alpha virt. eigenvalues -- 0.15932 0.16285 0.16334 0.16400 0.16642 Alpha virt. eigenvalues -- 0.16711 0.16855 0.16923 0.17099 0.17282 Alpha virt. eigenvalues -- 0.17349 0.17458 0.17642 0.17951 0.18213 Alpha virt. eigenvalues -- 0.18370 0.18869 0.18920 0.19202 0.19569 Alpha virt. eigenvalues -- 0.19723 0.20189 0.20346 0.20575 0.20618 Alpha virt. eigenvalues -- 0.21179 0.21439 0.21592 0.21778 0.21935 Alpha virt. eigenvalues -- 0.22371 0.22525 0.22545 0.22744 0.23065 Alpha virt. eigenvalues -- 0.23199 0.23323 0.23452 0.23689 0.23995 Alpha virt. eigenvalues -- 0.24169 0.24291 0.24600 0.24794 0.25052 Alpha virt. eigenvalues -- 0.25212 0.26117 0.26514 0.26910 0.27279 Alpha virt. eigenvalues -- 0.27496 0.27782 0.27852 0.28109 0.28174 Alpha virt. eigenvalues -- 0.28628 0.28792 0.29048 0.29356 0.29434 Alpha virt. eigenvalues -- 0.29846 0.30144 0.30277 0.30607 0.30693 Alpha virt. eigenvalues -- 0.30811 0.31161 0.32027 0.32551 0.32910 Alpha virt. eigenvalues -- 0.34195 0.34963 0.35735 0.36337 0.38118 Alpha virt. eigenvalues -- 0.39389 0.39818 0.40397 0.41248 0.41701 Alpha virt. eigenvalues -- 0.41913 0.42945 0.43675 0.43720 0.44022 Alpha virt. eigenvalues -- 0.44253 0.45163 0.45858 0.46199 0.46591 Alpha virt. eigenvalues -- 0.46857 0.47511 0.47667 0.47770 0.48222 Alpha virt. eigenvalues -- 0.48357 0.48562 0.48971 0.49771 0.50112 Alpha virt. eigenvalues -- 0.50639 0.51234 0.51704 0.52070 0.52201 Alpha virt. eigenvalues -- 0.52513 0.53230 0.53735 0.54036 0.54694 Alpha virt. eigenvalues -- 0.54856 0.55041 0.55500 0.55801 0.56073 Alpha virt. eigenvalues -- 0.56494 0.56726 0.56946 0.57622 0.57938 Alpha virt. eigenvalues -- 0.58238 0.58620 0.58977 0.59252 0.59363 Alpha virt. eigenvalues -- 0.59682 0.60253 0.60498 0.60857 0.61021 Alpha virt. eigenvalues -- 0.61114 0.61436 0.61616 0.61819 0.62140 Alpha virt. eigenvalues -- 0.62520 0.62641 0.62994 0.63465 0.63512 Alpha virt. eigenvalues -- 0.63822 0.64174 0.64281 0.64497 0.64739 Alpha virt. eigenvalues -- 0.64950 0.65331 0.65581 0.65714 0.65977 Alpha virt. eigenvalues -- 0.66206 0.66424 0.66732 0.66874 0.66980 Alpha virt. eigenvalues -- 0.67308 0.67525 0.67649 0.67840 0.67955 Alpha virt. eigenvalues -- 0.68146 0.68211 0.68494 0.68530 0.68998 Alpha virt. eigenvalues -- 0.69097 0.69188 0.69594 0.69655 0.69748 Alpha virt. eigenvalues -- 0.69818 0.70045 0.70278 0.70370 0.70500 Alpha virt. eigenvalues -- 0.70732 0.70877 0.70994 0.71227 0.71313 Alpha virt. eigenvalues -- 0.71565 0.71590 0.71850 0.71978 0.72129 Alpha virt. eigenvalues -- 0.72293 0.72383 0.72553 0.72666 0.72778 Alpha virt. eigenvalues -- 0.72979 0.73037 0.73268 0.73452 0.73560 Alpha virt. eigenvalues -- 0.73652 0.73947 0.74024 0.74426 0.74540 Alpha virt. eigenvalues -- 0.74695 0.74701 0.74918 0.75309 0.75432 Alpha virt. eigenvalues -- 0.75624 0.76026 0.76151 0.76468 0.76710 Alpha virt. eigenvalues -- 0.77032 0.77179 0.77419 0.77861 0.77996 Alpha virt. eigenvalues -- 0.78417 0.78753 0.78920 0.79063 0.79512 Alpha virt. eigenvalues -- 0.79956 0.80184 0.80506 0.80741 0.81074 Alpha virt. eigenvalues -- 0.81337 0.81685 0.82405 0.82675 0.83274 Alpha virt. eigenvalues -- 0.83373 0.83555 0.84048 0.84608 0.85001 Alpha virt. eigenvalues -- 0.85210 0.86034 0.86336 0.87326 0.87772 Alpha virt. eigenvalues -- 0.87989 0.88569 0.89144 0.90581 0.90802 Alpha virt. eigenvalues -- 0.91461 0.92079 0.92915 0.93462 0.94286 Alpha virt. eigenvalues -- 0.94745 0.95762 0.96229 0.96606 0.97273 Alpha virt. eigenvalues -- 0.98409 0.99127 0.99495 0.99745 1.00673 Alpha virt. eigenvalues -- 1.01927 1.02318 1.02959 1.04082 1.05206 Alpha virt. eigenvalues -- 1.05929 1.07135 1.07993 1.08333 1.09153 Alpha virt. eigenvalues -- 1.09470 1.09679 1.10201 1.11667 1.12278 Alpha virt. eigenvalues -- 1.12703 1.13797 1.14078 1.14894 1.15390 Alpha virt. eigenvalues -- 1.16848 1.17233 1.17828 1.18365 1.18670 Alpha virt. eigenvalues -- 1.21198 1.21748 1.22750 1.22862 1.23469 Alpha virt. eigenvalues -- 1.23809 1.24100 1.24339 1.25113 1.25605 Alpha virt. eigenvalues -- 1.26377 1.26614 1.27437 1.27698 1.29613 Alpha virt. eigenvalues -- 1.30086 1.30712 1.31341 1.31462 1.32766 Alpha virt. eigenvalues -- 1.32891 1.33577 1.33778 1.34202 1.34634 Alpha virt. eigenvalues -- 1.35309 1.36043 1.36936 1.37854 1.38807 Alpha virt. eigenvalues -- 1.39247 1.40131 1.40421 1.41522 1.42991 Alpha virt. eigenvalues -- 1.44045 1.45525 1.46892 1.48679 1.50240 Alpha virt. eigenvalues -- 1.52006 1.52890 1.54516 1.55633 1.56369 Alpha virt. eigenvalues -- 1.57857 1.58097 1.59666 1.61276 1.62065 Alpha virt. eigenvalues -- 1.62867 1.63151 1.63280 1.64117 1.64941 Alpha virt. eigenvalues -- 1.65595 1.67839 1.69443 1.69799 1.70144 Alpha virt. eigenvalues -- 1.70777 1.71582 1.72479 1.74244 1.74750 Alpha virt. eigenvalues -- 1.75064 1.75468 1.76162 1.76936 1.77412 Alpha virt. eigenvalues -- 1.77942 1.78435 1.78669 1.79051 1.79562 Alpha virt. eigenvalues -- 1.79862 1.80741 1.81235 1.81428 1.82096 Alpha virt. eigenvalues -- 1.82345 1.82506 1.82961 1.83256 1.83665 Alpha virt. eigenvalues -- 1.83878 1.84447 1.85093 1.85630 1.86613 Alpha virt. eigenvalues -- 1.88871 1.89128 1.89961 1.90291 1.90873 Alpha virt. eigenvalues -- 1.91272 1.91707 1.92297 1.92450 1.92744 Alpha virt. eigenvalues -- 1.93138 1.93400 1.93970 1.94055 1.94722 Alpha virt. eigenvalues -- 1.94813 1.95915 1.95962 1.96364 1.96518 Alpha virt. eigenvalues -- 1.96997 1.97478 1.97796 1.98405 1.99321 Alpha virt. eigenvalues -- 1.99624 1.99704 2.00232 2.00608 2.01554 Alpha virt. eigenvalues -- 2.01927 2.02457 2.02810 2.03490 2.04082 Alpha virt. eigenvalues -- 2.04376 2.04511 2.04917 2.04926 2.05193 Alpha virt. eigenvalues -- 2.06033 2.06292 2.06452 2.07119 2.07286 Alpha virt. eigenvalues -- 2.07612 2.08041 2.08322 2.08396 2.09299 Alpha virt. eigenvalues -- 2.09745 2.09938 2.10740 2.11849 2.11996 Alpha virt. eigenvalues -- 2.12192 2.12642 2.15113 2.15806 2.16213 Alpha virt. eigenvalues -- 2.16797 2.17652 2.18757 2.19127 2.19295 Alpha virt. eigenvalues -- 2.19824 2.19897 2.20178 2.20398 2.20433 Alpha virt. eigenvalues -- 2.20832 2.21384 2.21656 2.21805 2.22166 Alpha virt. eigenvalues -- 2.22610 2.22905 2.23385 2.23806 2.24375 Alpha virt. eigenvalues -- 2.24610 2.25496 2.25690 2.27642 2.29083 Alpha virt. eigenvalues -- 2.30118 2.30356 2.30929 2.31321 2.32615 Alpha virt. eigenvalues -- 2.33940 2.34509 2.35113 2.35451 2.35895 Alpha virt. eigenvalues -- 2.36362 2.36485 2.36768 2.37012 2.37761 Alpha virt. eigenvalues -- 2.40291 2.41538 2.42073 2.43568 2.44986 Alpha virt. eigenvalues -- 2.45574 2.46722 2.47619 2.48113 2.48998 Alpha virt. eigenvalues -- 2.49823 2.49975 2.50996 2.51693 2.52016 Alpha virt. eigenvalues -- 2.53485 2.56595 2.60328 2.60612 2.61646 Alpha virt. eigenvalues -- 2.62679 2.63223 2.64162 2.64549 2.64653 Alpha virt. eigenvalues -- 2.68075 2.69109 2.69537 2.69877 2.70038 Alpha virt. eigenvalues -- 2.70179 2.70806 2.70958 2.71076 2.71311 Alpha virt. eigenvalues -- 2.71768 2.72591 2.73505 2.75907 2.75950 Alpha virt. eigenvalues -- 2.76231 2.76652 2.76912 2.77484 2.79018 Alpha virt. eigenvalues -- 2.79563 2.79968 2.80469 2.82633 2.85214 Alpha virt. eigenvalues -- 2.85746 2.87244 2.87896 2.88439 2.90424 Alpha virt. eigenvalues -- 2.93254 2.93418 2.94803 2.98910 2.99750 Alpha virt. eigenvalues -- 3.00991 3.01436 3.12777 3.17544 3.19857 Alpha virt. eigenvalues -- 3.21476 3.22190 3.24261 3.28630 3.44698 Alpha virt. eigenvalues -- 3.46591 3.48063 3.60264 3.66472 3.70293 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.092038 2 H 0.038990 3 O -0.437244 4 Li 0.428826 5 O -0.414346 6 C 0.123726 7 O -0.427283 8 O -0.455165 9 C 0.062399 10 H 0.078807 11 H 0.113942 12 C 0.033439 13 H 0.071346 14 H 0.133934 15 C 0.060995 16 H 0.125393 17 H 0.075038 18 C 0.029981 19 H 0.132421 20 H 0.089447 21 C 0.029672 22 C -0.087313 23 C -0.067531 24 H 0.054191 25 H 0.075490 26 C -0.225755 27 C -0.094282 28 H 0.046130 29 C -0.069980 30 H 0.059149 31 H 0.059592 32 C -0.120871 33 H 0.113580 34 H 0.069692 35 C -0.096110 36 H 0.045966 37 C -0.086930 38 H 0.059073 39 H 0.069501 40 C -0.130356 41 H 0.118370 42 H 0.084395 43 C -0.088207 44 H 0.067331 45 H 0.059138 46 C -0.078850 47 H 0.045140 48 C -0.123448 49 H 0.091892 50 H 0.077475 51 C -0.092152 52 H 0.048873 53 C -0.203476 54 C -0.119984 55 H 0.115592 56 H 0.070976 57 C -0.088982 58 H 0.061936 59 H 0.068891 60 C -0.091617 61 H 0.048779 62 C -0.075136 63 H 0.060796 64 H 0.062105 65 C -0.076598 66 H 0.060842 67 H 0.062179 68 C -0.075635 69 H 0.057490 70 H 0.078030 71 C -0.095349 72 H 0.050002 73 H 0.047743 74 C -0.254350 75 C -0.182422 76 C -0.201306 77 C -0.174069 78 H 0.087042 79 H 0.099626 80 H 0.089832 81 H 0.095965 82 H 0.102603 83 H 0.155660 84 H 0.081790 85 H 0.098258 86 C -0.238296 87 C -0.226429 88 H 0.093490 89 H 0.106801 90 H 0.113148 91 C -0.201697 92 H 0.093615 93 H 0.099044 94 H 0.097534 95 C -0.211262 96 H 0.096709 97 H 0.105882 98 H 0.093460 99 O -0.426045 100 C 0.049979 101 H 0.079150 102 C 0.032350 103 H 0.099444 104 H 0.116514 105 C -0.176074 106 H 0.088242 107 H 0.094589 108 C -0.160670 109 H 0.086678 110 H 0.090344 111 H 0.116738 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.131028 3 O -0.437244 4 Li 0.428826 5 O -0.414346 6 C 0.171469 7 O -0.427283 8 O -0.455165 9 C 0.255148 12 C 0.238720 15 C 0.261426 18 C 0.251850 21 C 0.029672 22 C -0.087313 23 C 0.062149 26 C -0.225755 27 C -0.048152 29 C 0.048761 32 C 0.062400 35 C -0.050144 37 C 0.041644 40 C 0.072409 43 C 0.038262 46 C -0.033710 48 C 0.045919 51 C -0.043278 53 C -0.203476 54 C 0.066584 57 C 0.041845 60 C -0.042838 62 C 0.047765 65 C 0.046423 68 C 0.059884 71 C -0.045347 74 C 0.003913 75 C -0.002374 76 C -0.014637 77 C 0.011727 86 C -0.238296 87 C 0.087010 91 C 0.088496 95 C 0.084788 99 O -0.426045 100 C 0.245867 102 C 0.248308 105 C 0.006758 108 C 0.016352 APT charges: 1 1 C 1.662948 2 H -0.735642 3 O -1.242165 4 Li 0.993704 5 O -1.268726 6 C 1.520162 7 O -0.962333 8 O -0.914142 9 C 0.571352 10 H -0.098625 11 H -0.003242 12 C 0.590256 13 H -0.117383 14 H 0.063360 15 C 0.568936 16 H 0.038197 17 H -0.114076 18 C 0.516228 19 H 0.000328 20 H -0.074180 21 C -0.403516 22 C -0.185062 23 C 0.095455 24 H -0.055498 25 H -0.033249 26 C -0.160784 27 C 0.124153 28 H -0.115261 29 C 0.125944 30 H -0.071065 31 H -0.082062 32 C 0.072369 33 H -0.052645 34 H -0.048888 35 C 0.139964 36 H -0.102880 37 C 0.119895 38 H -0.082006 39 H -0.070566 40 C 0.065438 41 H -0.009994 42 H -0.031159 43 C 0.128585 44 H -0.072537 45 H -0.082626 46 C 0.141635 47 H -0.105722 48 C 0.077788 49 H -0.031999 50 H -0.062630 51 C 0.143388 52 H -0.097845 53 C -0.164640 54 C 0.101052 55 H -0.048453 56 H -0.038406 57 C 0.119334 58 H -0.078482 59 H -0.068344 60 C 0.135242 61 H -0.101341 62 C 0.125846 63 H -0.069307 64 H -0.080308 65 C 0.123649 66 H -0.069457 67 H -0.078180 68 C 0.097454 69 H -0.059353 70 H -0.050467 71 C 0.117312 72 H -0.114440 73 H -0.218382 74 C 0.024555 75 C 0.060349 76 C 0.038573 77 C 0.058019 78 H -0.039210 79 H -0.027631 80 H -0.026279 81 H -0.034441 82 H -0.022019 83 H 0.011139 84 H -0.051724 85 H -0.015351 86 C 0.296441 87 C 0.015649 88 H -0.036426 89 H -0.012167 90 H -0.015158 91 C 0.043368 92 H -0.039076 93 H -0.017255 94 H -0.017650 95 C 0.044486 96 H -0.018058 97 H -0.011561 98 H -0.043214 99 O -0.980247 100 C 0.596317 101 H -0.096258 102 C 0.607405 103 H -0.082822 104 H -0.011049 105 C 0.043550 106 H -0.029346 107 H -0.039331 108 C 0.047057 109 H -0.029340 110 H -0.043904 111 H 0.000704 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.927306 3 O -1.242165 4 Li 0.993704 5 O -1.268726 6 C 1.301780 7 O -0.962333 8 O -0.914142 9 C 0.469484 12 C 0.536233 15 C 0.493058 18 C 0.442376 21 C -0.403516 22 C -0.185062 23 C 0.006707 26 C -0.160784 27 C 0.008892 29 C -0.027183 32 C -0.029164 35 C 0.037084 37 C -0.032678 40 C 0.024285 43 C -0.026578 46 C 0.035913 48 C -0.016841 51 C 0.045543 53 C -0.164640 54 C 0.014193 57 C -0.027492 60 C 0.033901 62 C -0.023770 65 C -0.023988 68 C -0.012366 71 C 0.002872 74 C 0.013675 75 C -0.006726 76 C -0.028268 77 C -0.002701 86 C 0.296441 87 C -0.048102 91 C -0.030613 95 C -0.028346 99 O -0.980247 100 C 0.500762 102 C 0.513534 105 C -0.025127 108 C -0.026187 Electronic spatial extent (au): = 25587.3629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0335 Y= -2.0623 Z= 0.9589 Tot= 4.6306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -256.9281 YY= -275.1358 ZZ= -271.9044 XY= 0.6199 XZ= 5.8349 YZ= -4.6365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0613 YY= -7.1464 ZZ= -3.9149 XY= 0.6199 XZ= 5.8349 YZ= -4.6365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -190.7042 YYY= -32.5977 ZZZ= 67.1824 XYY= -76.6764 XXY= -17.1716 XXZ= 2.2756 XZZ= -29.6281 YZZ= -20.6900 YYZ= 0.6353 XYZ= 4.7948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14152.0406 YYYY= -11760.1789 ZZZZ= -8765.3464 XXXY= 65.0904 XXXZ= 169.3716 YYYX= 44.4922 YYYZ= -4.7884 ZZZX= 108.3697 ZZZY= -29.9076 XXYY= -4243.7833 XXZZ= -3768.1559 YYZZ= -3438.2670 XXYZ= 13.7827 YYXZ= 22.1600 ZZXY= 40.0604 N-N= 6.632418011267D+03 E-N=-1.778345170031D+04 KE= 1.925096255866D+03 Exact polarizability: 556.531 -2.681 585.576 19.965 18.590 571.822 Approx polarizability: 613.949 -2.069 633.595 30.152 26.183 629.486 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 329246 LenC2= 70976 LenP2D= 175287. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -870.1789 -5.4932 -0.0009 0.0009 0.0013 1.5149 Low frequencies --- 6.3375 13.6437 18.7389 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 173.5173678 319.8138617 187.6284087 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 -- -870.1789 13.4596 18.6911 Red. masses -- 1.7980 3.7378 3.2216 Frc consts -- 0.8021 0.0004 0.0007 IR Inten -- 4717.6546 0.0057 0.0964 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 -0.09 0.00 -0.00 0.01 0.00 -0.01 0.01 2 1 -0.01 0.90 0.20 0.00 -0.00 0.01 0.00 -0.01 0.01 3 8 -0.05 0.01 0.02 0.00 -0.00 0.02 0.00 -0.01 -0.00 4 3 -0.01 0.06 0.03 0.00 0.01 -0.00 -0.00 -0.01 0.01 5 8 0.05 0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.02 6 6 -0.07 -0.17 -0.03 -0.01 -0.00 0.00 0.01 -0.01 0.01 7 8 0.00 -0.00 -0.00 -0.00 0.05 -0.04 -0.00 -0.03 0.03 8 8 -0.00 -0.01 -0.00 0.01 -0.03 -0.02 -0.01 0.01 0.02 9 6 0.00 0.00 0.00 -0.00 0.03 -0.04 -0.01 -0.01 0.02 10 1 0.01 0.00 -0.00 -0.00 0.06 -0.01 0.01 -0.00 0.01 11 1 0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.01 0.02 12 6 -0.00 -0.00 -0.00 -0.00 0.07 -0.07 -0.01 -0.05 0.05 13 1 0.00 0.00 -0.00 0.00 0.10 -0.06 0.00 -0.05 0.04 14 1 -0.01 -0.02 -0.02 -0.00 0.07 -0.06 -0.01 -0.06 0.06 15 6 0.00 0.00 -0.00 0.03 -0.07 -0.00 0.00 0.02 0.01 16 1 0.02 -0.01 -0.02 0.03 -0.06 0.02 0.02 0.01 0.00 17 1 -0.00 0.00 -0.00 0.04 -0.08 0.01 -0.00 0.04 0.01 18 6 -0.00 0.00 0.00 -0.01 -0.04 -0.06 -0.02 0.01 0.03 19 1 -0.00 -0.02 0.01 -0.03 -0.03 -0.08 -0.00 -0.00 0.04 20 1 0.00 -0.00 0.00 -0.02 -0.03 -0.06 -0.02 0.01 0.02 21 6 0.01 0.03 0.02 0.01 0.01 0.00 -0.00 -0.01 0.01 22 6 0.00 0.00 0.01 0.01 0.03 0.00 -0.00 0.01 0.01 23 6 0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.02 -0.01 0.02 24 1 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.02 0.03 25 1 0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.02 -0.00 0.02 26 6 -0.00 0.03 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.01 27 6 -0.00 0.00 0.00 -0.02 -0.02 -0.04 0.03 -0.00 0.03 28 1 0.00 0.01 -0.01 -0.02 -0.01 -0.05 0.03 -0.00 0.04 29 6 -0.00 0.00 -0.00 -0.02 -0.02 -0.05 0.03 -0.01 0.04 30 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.05 0.03 -0.02 0.04 31 1 0.00 0.00 -0.00 -0.03 -0.02 -0.06 0.04 -0.00 0.04 32 6 -0.00 0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.02 33 1 -0.01 0.00 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 0.01 34 1 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.01 -0.02 0.02 35 6 0.00 0.00 -0.00 -0.02 -0.02 -0.03 0.02 -0.00 0.03 36 1 0.00 0.01 -0.01 -0.02 -0.02 -0.04 0.02 -0.01 0.03 37 6 0.00 0.00 -0.00 -0.03 -0.04 -0.03 0.02 0.01 0.02 38 1 0.00 0.00 -0.00 -0.03 -0.05 -0.04 0.03 0.01 0.03 39 1 0.00 -0.00 -0.00 -0.03 -0.05 -0.02 0.02 0.01 0.02 40 6 0.00 0.01 0.01 -0.01 -0.03 -0.00 0.01 0.01 0.01 41 1 0.01 0.00 0.01 -0.01 -0.03 0.00 0.01 0.02 0.01 42 1 0.01 0.00 0.01 -0.01 -0.04 0.01 0.01 0.01 0.00 43 6 0.00 0.00 -0.00 -0.03 -0.04 -0.03 0.03 0.01 0.03 44 1 0.00 -0.00 0.00 -0.02 -0.04 -0.03 0.03 0.02 0.03 45 1 -0.00 0.00 -0.00 -0.03 -0.04 -0.05 0.04 0.02 0.04 46 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.02 0.02 0.02 0.02 47 1 0.00 0.00 -0.00 -0.03 -0.06 -0.01 0.02 0.03 0.02 48 6 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 -0.01 -0.03 49 1 0.00 0.00 0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.02 50 1 -0.00 0.00 0.00 -0.02 -0.00 0.04 0.02 -0.02 -0.04 51 6 -0.00 0.00 -0.00 -0.00 -0.02 0.05 -0.01 -0.00 -0.05 52 1 -0.01 0.00 0.01 -0.01 -0.02 0.06 -0.00 -0.01 -0.07 53 6 0.00 0.02 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 -0.02 54 6 -0.00 0.00 -0.01 0.02 -0.02 0.02 -0.03 0.01 -0.01 55 1 -0.00 0.00 -0.01 0.02 -0.02 0.01 -0.03 0.01 -0.00 56 1 -0.00 0.00 -0.01 0.02 -0.02 0.01 -0.03 0.01 0.00 57 6 -0.00 0.00 0.00 0.02 -0.04 0.05 -0.03 0.01 -0.05 58 1 -0.00 -0.00 0.00 0.02 -0.04 0.06 -0.04 0.01 -0.07 59 1 0.00 -0.00 -0.00 0.02 -0.04 0.04 -0.03 0.01 -0.04 60 6 -0.00 -0.00 0.00 0.02 -0.03 0.03 -0.04 0.02 -0.03 61 1 -0.01 0.00 0.00 0.04 -0.04 0.03 -0.05 0.03 -0.03 62 6 -0.00 0.00 0.00 0.02 -0.03 0.04 -0.04 0.02 -0.04 63 1 0.00 -0.00 -0.00 0.02 -0.03 0.03 -0.05 0.02 -0.03 64 1 -0.00 -0.00 0.00 0.02 -0.04 0.06 -0.05 0.02 -0.06 65 6 -0.00 0.00 0.00 -0.01 -0.02 0.06 -0.01 -0.00 -0.07 66 1 0.00 -0.00 0.00 -0.02 -0.01 0.06 0.00 -0.01 -0.07 67 1 -0.00 0.00 -0.00 -0.00 -0.03 0.07 -0.02 0.00 -0.08 68 6 -0.00 -0.00 0.00 -0.01 -0.01 0.03 -0.01 -0.00 -0.03 69 1 -0.00 -0.01 -0.00 -0.02 -0.00 0.03 0.01 -0.01 -0.03 70 1 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.01 71 6 0.00 0.00 0.00 -0.00 -0.02 0.05 -0.02 0.00 -0.05 72 1 -0.01 0.01 0.01 -0.01 -0.02 0.05 -0.02 0.00 -0.06 73 1 -0.01 0.27 0.03 -0.02 -0.00 0.01 0.02 -0.02 0.00 74 6 -0.00 0.00 -0.00 0.03 -0.09 -0.04 -0.02 0.00 0.03 75 6 0.00 -0.00 0.00 0.01 -0.08 -0.08 -0.04 0.01 0.04 76 6 0.00 0.00 -0.00 -0.01 0.04 -0.09 -0.03 -0.00 0.04 77 6 -0.00 -0.00 0.00 -0.01 0.05 -0.10 -0.03 -0.03 0.06 78 1 0.00 0.00 -0.00 -0.01 0.06 -0.11 -0.03 0.00 0.03 79 1 0.00 0.00 -0.00 -0.03 0.00 -0.11 -0.05 0.01 0.04 80 1 0.00 -0.00 -0.00 -0.00 0.07 -0.12 -0.04 -0.04 0.07 81 1 -0.00 -0.00 -0.00 -0.01 0.03 -0.10 -0.04 -0.03 0.07 82 1 -0.00 -0.00 0.00 0.04 -0.12 -0.04 -0.02 0.01 0.03 83 1 -0.00 0.01 -0.00 0.02 -0.08 -0.04 -0.01 -0.02 0.03 84 1 -0.00 -0.00 -0.00 0.03 -0.10 -0.07 -0.06 0.03 0.04 85 1 -0.00 -0.00 0.00 0.01 -0.08 -0.11 -0.05 -0.01 0.06 86 6 -0.00 -0.00 0.00 0.02 0.06 0.00 0.00 0.03 0.01 87 6 0.00 0.00 0.00 0.15 0.07 -0.05 0.17 0.05 -0.07 88 1 0.00 -0.01 0.00 0.16 0.09 -0.05 0.18 0.06 -0.07 89 1 0.00 0.00 -0.00 0.20 -0.01 -0.09 0.22 -0.06 -0.12 90 1 0.00 0.00 0.00 0.20 0.15 -0.06 0.23 0.15 -0.08 91 6 0.00 -0.00 0.00 -0.04 0.19 0.05 -0.07 0.19 0.08 92 1 0.01 0.00 0.00 -0.03 0.21 0.05 -0.07 0.21 0.08 93 1 -0.00 -0.00 0.00 0.01 0.27 0.04 -0.01 0.30 0.07 94 1 -0.00 -0.00 -0.00 -0.13 0.18 0.09 -0.19 0.18 0.14 95 6 0.00 -0.00 0.00 -0.04 -0.05 0.01 -0.08 -0.12 0.03 96 1 0.00 -0.00 -0.00 -0.13 -0.06 0.05 -0.20 -0.13 0.09 97 1 0.00 0.00 -0.00 0.00 -0.14 -0.02 -0.03 -0.23 -0.02 98 1 -0.00 0.00 0.01 -0.03 -0.03 0.01 -0.07 -0.10 0.03 99 8 -0.00 -0.00 -0.00 -0.00 0.03 0.04 -0.00 -0.03 -0.01 100 6 -0.00 0.00 0.00 -0.02 0.07 0.06 0.05 -0.04 -0.04 101 1 -0.00 0.00 0.00 -0.03 0.09 0.07 0.08 -0.07 -0.03 102 6 0.00 -0.00 -0.00 0.01 0.01 0.08 -0.00 -0.01 -0.05 103 1 0.00 -0.00 0.00 -0.00 0.02 0.09 0.03 -0.03 -0.03 104 1 0.00 -0.00 -0.00 0.03 -0.02 0.07 -0.05 0.01 -0.03 105 6 -0.00 0.00 -0.00 -0.02 0.06 0.10 0.05 -0.01 -0.10 106 1 -0.00 0.00 -0.00 -0.02 0.09 0.13 0.08 -0.03 -0.13 107 1 -0.00 0.00 -0.00 -0.02 0.06 0.08 0.03 0.00 -0.10 108 6 0.00 -0.00 -0.00 0.00 0.01 0.12 0.02 0.02 -0.11 109 1 -0.00 -0.00 -0.00 -0.01 0.01 0.17 0.06 0.02 -0.15 110 1 -0.00 0.00 -0.00 0.02 -0.03 0.12 -0.02 0.07 -0.13 111 1 -0.00 0.00 -0.00 -0.03 0.09 0.03 0.05 -0.05 -0.03 4 5 6 A A A Frequencies -- 23.8055 25.4413 28.1198 Red. masses -- 3.8611 3.4238 3.2821 Frc consts -- 0.0013 0.0013 0.0015 IR Inten -- 0.4218 0.6956 1.5114 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 -0.02 0.03 -0.00 2 1 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.03 0.03 -0.00 3 8 0.00 0.01 -0.03 0.00 -0.02 0.00 -0.03 0.04 -0.01 4 3 0.00 0.01 -0.01 -0.00 -0.03 0.03 -0.02 0.02 0.01 5 8 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 0.05 -0.03 6 6 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.04 0.03 -0.01 7 8 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.02 -0.00 8 8 0.00 0.02 -0.01 0.02 -0.06 0.02 0.02 -0.04 -0.01 9 6 0.02 -0.07 -0.01 0.01 -0.01 0.00 0.01 -0.10 0.02 10 1 -0.01 -0.11 -0.01 0.01 0.03 0.03 -0.03 -0.14 0.04 11 1 0.01 -0.06 -0.01 0.02 -0.04 0.02 0.01 -0.11 0.03 12 6 0.04 0.00 -0.03 0.01 0.00 -0.01 0.02 0.01 -0.03 13 1 0.02 -0.02 -0.02 0.02 0.01 -0.01 -0.02 0.00 -0.01 14 1 0.04 0.05 -0.04 0.01 -0.01 0.01 0.01 0.07 -0.06 15 6 -0.00 0.04 -0.02 0.03 -0.07 0.02 -0.01 -0.04 0.00 16 1 0.01 0.03 -0.03 0.02 -0.06 0.03 -0.06 -0.02 0.01 17 1 -0.01 0.06 -0.03 0.04 -0.09 0.04 -0.01 -0.09 0.00 18 6 0.01 0.02 0.01 0.02 -0.06 -0.00 0.07 -0.03 -0.01 19 1 0.03 0.02 0.03 0.00 -0.05 -0.02 0.05 -0.01 -0.03 20 1 0.02 0.02 -0.01 0.02 -0.06 0.01 0.08 -0.05 0.01 21 6 -0.01 0.01 -0.00 -0.01 0.00 0.01 -0.02 0.02 -0.00 22 6 -0.04 0.02 0.02 -0.02 0.03 0.03 -0.01 0.00 -0.02 23 6 0.04 0.01 -0.01 0.01 -0.01 0.00 0.00 0.03 0.00 24 1 0.04 -0.00 -0.01 0.02 -0.01 -0.00 0.00 0.02 0.01 25 1 0.04 0.03 -0.03 0.01 -0.00 0.01 0.00 0.04 -0.00 26 6 0.03 0.00 -0.01 -0.00 -0.02 0.00 -0.01 0.03 0.00 27 6 0.07 0.01 -0.01 0.01 -0.02 -0.00 0.02 0.03 0.01 28 1 0.09 0.01 -0.01 0.02 -0.01 -0.00 0.03 0.03 0.01 29 6 0.08 -0.02 0.01 0.00 -0.02 -0.02 0.02 0.02 0.01 30 1 0.07 -0.03 0.01 0.01 -0.02 -0.02 0.02 0.01 0.02 31 1 0.10 -0.02 0.01 0.00 -0.03 -0.02 0.04 0.01 0.02 32 6 0.03 -0.02 0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.01 33 1 0.02 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.01 34 1 0.03 -0.03 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 35 6 0.06 -0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.01 36 1 0.06 -0.04 0.02 -0.01 -0.03 -0.02 0.01 0.00 0.02 37 6 0.07 -0.01 -0.00 -0.02 -0.03 -0.01 0.02 0.03 0.01 38 1 0.09 -0.01 0.00 -0.02 -0.03 -0.01 0.03 0.02 0.01 39 1 0.06 -0.01 -0.00 -0.03 -0.03 -0.01 0.01 0.02 0.01 40 6 0.04 0.02 -0.02 -0.01 -0.01 0.01 -0.00 0.04 -0.00 41 1 0.03 0.04 -0.03 -0.01 -0.01 0.02 -0.00 0.05 -0.01 42 1 0.02 0.02 -0.02 -0.02 -0.02 0.01 -0.01 0.04 -0.00 43 6 0.08 0.02 -0.02 -0.00 -0.02 0.01 0.03 0.04 0.00 44 1 0.08 0.04 -0.03 -0.00 -0.01 0.01 0.02 0.05 -0.00 45 1 0.11 0.02 -0.01 -0.01 -0.02 0.00 0.04 0.04 0.01 46 6 0.07 0.02 -0.02 -0.02 -0.02 0.01 0.01 0.04 0.00 47 1 0.08 0.03 -0.02 -0.02 -0.02 0.01 0.02 0.05 -0.00 48 6 0.00 -0.03 -0.04 0.01 -0.01 -0.03 -0.04 -0.01 0.03 49 1 0.02 -0.03 -0.03 0.01 -0.01 -0.03 -0.02 -0.01 0.03 50 1 0.01 -0.04 -0.04 0.03 -0.01 -0.03 -0.06 -0.00 0.04 51 6 -0.02 -0.04 -0.05 -0.00 0.00 -0.06 -0.04 -0.03 0.06 52 1 -0.01 -0.06 -0.06 0.01 0.00 -0.07 -0.04 -0.05 0.07 53 6 -0.01 -0.00 -0.03 -0.00 -0.01 -0.01 -0.03 0.01 0.01 54 6 -0.01 0.01 -0.02 -0.03 -0.00 -0.01 -0.00 0.01 0.01 55 1 0.00 0.01 -0.01 -0.03 -0.00 -0.01 0.02 0.01 0.01 56 1 -0.02 0.03 -0.01 -0.04 -0.00 0.01 0.00 0.02 -0.01 57 6 -0.02 -0.03 -0.05 -0.03 0.01 -0.05 -0.01 -0.04 0.05 58 1 -0.03 -0.03 -0.06 -0.04 0.01 -0.07 -0.01 -0.06 0.07 59 1 -0.01 -0.03 -0.04 -0.03 0.01 -0.05 0.01 -0.04 0.05 60 6 -0.03 -0.00 -0.04 -0.04 0.01 -0.03 -0.00 -0.02 0.03 61 1 -0.04 0.01 -0.03 -0.06 0.01 -0.03 0.02 -0.02 0.03 62 6 -0.06 0.00 -0.05 -0.04 0.01 -0.03 -0.03 -0.01 0.04 63 1 -0.06 0.02 -0.04 -0.04 0.00 -0.02 -0.03 0.00 0.02 64 1 -0.07 -0.00 -0.06 -0.04 0.01 -0.05 -0.03 -0.03 0.05 65 6 -0.04 -0.04 -0.06 0.00 0.00 -0.06 -0.07 -0.03 0.06 66 1 -0.04 -0.05 -0.07 0.02 -0.00 -0.06 -0.09 -0.02 0.06 67 1 -0.05 -0.04 -0.08 -0.01 0.01 -0.08 -0.07 -0.05 0.08 68 6 -0.03 -0.00 -0.04 0.00 -0.01 -0.01 -0.06 0.02 0.02 69 1 -0.03 -0.01 -0.04 0.02 -0.01 -0.01 -0.09 0.02 0.02 70 1 -0.04 0.02 -0.03 -0.00 -0.01 0.00 -0.06 0.03 0.00 71 6 -0.05 -0.01 -0.05 -0.01 -0.00 -0.04 -0.06 -0.01 0.04 72 1 -0.07 -0.01 -0.06 -0.00 -0.00 -0.04 -0.08 -0.00 0.04 73 1 0.02 -0.00 -0.01 0.03 -0.02 0.01 -0.06 0.04 -0.01 74 6 -0.02 0.03 0.01 0.05 -0.07 -0.01 0.03 0.01 -0.01 75 6 -0.02 0.03 0.03 0.05 -0.07 -0.02 0.10 -0.01 -0.03 76 6 0.10 -0.08 0.00 -0.02 0.00 -0.05 0.10 -0.12 0.02 77 6 0.11 -0.02 -0.02 -0.00 -0.00 -0.02 0.11 -0.03 -0.04 78 1 0.10 -0.13 0.02 0.00 0.03 -0.09 0.09 -0.16 0.05 79 1 0.14 -0.09 0.01 -0.06 -0.03 -0.07 0.16 -0.14 0.02 80 1 0.14 -0.03 -0.02 0.01 0.00 -0.03 0.13 -0.03 -0.05 81 1 0.14 0.01 -0.03 -0.02 -0.01 -0.01 0.15 -0.01 -0.07 82 1 -0.03 0.05 0.01 0.07 -0.08 -0.01 0.02 -0.00 -0.01 83 1 -0.01 0.02 0.02 0.04 -0.06 -0.02 0.01 0.06 -0.01 84 1 -0.05 0.06 0.02 0.07 -0.08 -0.01 0.14 -0.06 -0.02 85 1 -0.03 0.02 0.06 0.05 -0.06 -0.05 0.14 0.04 -0.06 86 6 -0.07 0.05 0.05 -0.04 0.08 0.05 0.01 -0.02 -0.04 87 6 -0.06 0.05 0.08 -0.09 0.08 0.15 0.02 -0.02 -0.08 88 1 -0.09 0.07 0.10 -0.10 0.11 0.17 0.04 -0.04 -0.10 89 1 -0.06 0.05 0.06 -0.11 0.11 0.17 0.03 -0.03 -0.08 90 1 -0.03 0.04 0.10 -0.10 0.01 0.18 0.01 0.00 -0.10 91 6 -0.07 0.06 0.08 -0.02 0.02 0.03 0.00 -0.01 -0.04 92 1 -0.10 0.08 0.11 -0.03 0.06 0.05 0.02 -0.03 -0.06 93 1 -0.04 0.05 0.11 -0.02 -0.05 0.05 -0.01 0.02 -0.06 94 1 -0.08 0.06 0.06 0.02 0.02 -0.04 -0.00 -0.01 -0.01 95 6 -0.12 0.06 0.02 -0.04 0.18 0.01 0.03 -0.06 -0.01 96 1 -0.12 0.06 -0.00 -0.00 0.18 -0.06 0.02 -0.06 0.02 97 1 -0.12 0.06 -0.01 -0.06 0.22 0.03 0.04 -0.07 -0.01 98 1 -0.14 0.08 0.04 -0.06 0.21 0.03 0.05 -0.08 -0.03 99 8 0.00 0.01 -0.00 -0.04 -0.03 0.08 -0.07 -0.01 0.04 100 6 -0.10 -0.01 0.05 0.06 0.02 0.03 -0.04 -0.03 0.02 101 1 -0.18 0.02 0.01 0.15 -0.02 0.08 -0.02 -0.06 0.01 102 6 0.02 -0.00 0.02 -0.00 -0.01 0.06 -0.01 0.03 -0.01 103 1 -0.04 0.03 -0.04 0.11 -0.08 0.14 0.08 -0.05 0.00 104 1 0.11 0.00 -0.00 -0.13 -0.03 0.08 -0.09 0.05 0.01 105 6 -0.10 -0.07 0.16 0.09 0.10 -0.06 -0.02 0.00 -0.00 106 1 -0.20 -0.08 0.18 0.15 0.07 -0.10 -0.08 -0.10 -0.07 107 1 -0.06 -0.11 0.22 0.05 0.14 -0.05 -0.00 0.00 0.13 108 6 -0.02 -0.06 0.13 0.07 0.14 -0.08 0.04 0.16 -0.11 109 1 -0.07 -0.06 0.14 0.21 0.15 -0.16 0.19 0.17 -0.29 110 1 0.06 -0.08 0.19 -0.04 0.28 -0.11 -0.03 0.39 -0.07 111 1 -0.09 -0.01 0.05 0.04 0.02 0.02 -0.06 -0.04 0.05 7 8 9 A A A Frequencies -- 28.8231 31.7077 37.8083 Red. masses -- 4.1851 3.9038 3.7121 Frc consts -- 0.0020 0.0023 0.0031 IR Inten -- 0.5357 0.2813 0.2976 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.00 -0.01 0.03 -0.01 0.02 -0.04 2 1 0.02 -0.01 0.03 -0.00 -0.01 0.02 -0.01 0.01 -0.04 3 8 0.01 -0.02 0.03 -0.00 -0.02 0.03 -0.02 0.02 -0.06 4 3 0.01 0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.02 -0.00 5 8 0.02 -0.03 0.09 -0.01 0.01 0.00 0.00 -0.03 0.04 6 6 0.03 -0.02 0.05 -0.02 -0.01 0.01 0.01 0.01 0.02 7 8 0.05 0.02 -0.07 0.00 -0.00 -0.03 0.00 -0.03 -0.01 8 8 -0.06 0.04 0.01 -0.04 0.01 -0.01 0.00 -0.00 -0.00 9 6 0.05 -0.03 -0.09 -0.00 -0.02 -0.06 -0.01 -0.01 -0.02 10 1 0.04 -0.05 -0.09 0.00 -0.03 -0.07 0.01 0.04 0.01 11 1 0.02 -0.05 -0.09 -0.03 -0.02 -0.06 0.01 -0.05 -0.00 12 6 0.12 0.03 -0.06 0.02 0.01 -0.04 0.01 -0.04 0.00 13 1 0.13 -0.00 -0.07 0.03 0.02 -0.04 0.05 -0.04 -0.01 14 1 0.12 0.07 -0.03 0.02 0.02 -0.03 0.02 -0.06 0.04 15 6 -0.08 0.08 -0.00 -0.03 0.00 -0.01 0.04 -0.01 -0.01 16 1 -0.06 0.07 -0.03 -0.03 0.00 -0.00 0.08 -0.02 -0.02 17 1 -0.10 0.11 -0.03 -0.03 -0.00 -0.00 0.05 0.03 -0.00 18 6 -0.05 0.05 0.06 -0.04 0.01 -0.02 -0.04 -0.02 -0.00 19 1 0.00 0.04 0.09 -0.04 0.01 -0.02 -0.04 -0.03 0.00 20 1 -0.04 0.04 0.02 -0.04 0.01 -0.02 -0.06 0.01 -0.01 21 6 0.02 0.00 0.02 0.01 -0.01 0.02 -0.03 0.01 -0.03 22 6 0.03 -0.01 0.01 0.05 0.03 0.01 -0.02 0.01 -0.04 23 6 -0.01 -0.01 0.00 -0.01 -0.01 0.06 0.06 0.02 0.02 24 1 0.01 0.00 -0.01 -0.02 -0.02 0.06 0.06 -0.02 0.02 25 1 -0.00 -0.01 0.02 -0.01 -0.02 0.05 0.06 0.05 0.02 26 6 -0.01 -0.01 0.01 -0.00 -0.00 0.04 0.01 0.03 -0.02 27 6 -0.04 -0.02 -0.01 -0.01 -0.00 0.07 0.09 0.04 0.05 28 1 -0.03 -0.01 -0.02 -0.01 -0.01 0.08 0.12 0.04 0.08 29 6 -0.04 -0.01 -0.04 -0.01 0.01 0.08 0.08 0.01 0.04 30 1 -0.03 0.00 -0.06 -0.01 -0.00 0.08 0.09 -0.04 0.04 31 1 -0.06 -0.01 -0.05 -0.00 0.02 0.09 0.11 0.02 0.06 32 6 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.01 -0.01 -0.03 33 1 -0.02 -0.01 -0.02 0.01 0.01 0.04 -0.03 0.00 -0.07 34 1 -0.00 0.01 -0.03 -0.00 -0.00 0.05 0.02 -0.06 -0.04 35 6 -0.05 -0.01 -0.04 0.00 0.02 0.06 0.04 0.02 -0.00 36 1 -0.05 -0.01 -0.06 0.00 0.02 0.07 0.04 -0.01 -0.01 37 6 -0.07 -0.03 -0.02 0.01 0.03 0.06 0.03 0.08 -0.00 38 1 -0.09 -0.03 -0.03 0.01 0.04 0.07 0.05 0.09 0.02 39 1 -0.07 -0.03 -0.02 0.01 0.04 0.05 -0.00 0.08 -0.03 40 6 -0.03 -0.03 0.03 0.01 0.01 0.04 0.00 0.09 -0.02 41 1 -0.03 -0.03 0.05 0.00 -0.00 0.03 0.00 0.11 -0.02 42 1 -0.04 -0.03 0.03 0.01 0.01 0.03 -0.02 0.10 -0.05 43 6 -0.06 -0.03 0.01 -0.00 0.01 0.06 0.07 0.10 0.05 44 1 -0.05 -0.04 0.03 -0.00 0.00 0.06 0.08 0.13 0.06 45 1 -0.08 -0.04 -0.00 -0.00 0.02 0.07 0.09 0.11 0.07 46 6 -0.06 -0.04 0.01 0.01 0.02 0.05 0.03 0.11 0.01 47 1 -0.08 -0.05 0.02 0.01 0.03 0.05 0.02 0.15 0.01 48 6 0.03 0.01 -0.03 -0.02 -0.05 0.01 0.01 0.07 -0.03 49 1 0.02 0.01 -0.04 0.00 -0.06 0.02 -0.02 0.07 -0.09 50 1 0.07 0.02 -0.02 -0.03 -0.06 0.01 0.05 0.12 -0.01 51 6 0.01 0.02 -0.06 -0.03 -0.07 0.01 0.01 0.06 -0.03 52 1 0.03 0.03 -0.09 -0.03 -0.10 0.01 0.02 0.11 -0.07 53 6 0.01 -0.01 0.02 -0.02 -0.02 0.00 0.00 -0.01 0.02 54 6 -0.04 -0.02 0.02 -0.01 0.00 0.01 -0.06 -0.08 -0.00 55 1 -0.05 -0.02 0.00 0.02 -0.00 0.03 -0.09 -0.07 -0.06 56 1 -0.05 -0.04 0.05 -0.01 0.03 0.01 -0.06 -0.13 0.04 57 6 -0.04 0.00 -0.06 -0.02 -0.05 0.01 -0.05 -0.01 -0.06 58 1 -0.06 0.00 -0.09 -0.03 -0.07 0.01 -0.06 -0.02 -0.06 59 1 -0.05 0.00 -0.08 0.01 -0.06 0.02 -0.08 -0.01 -0.12 60 6 -0.06 -0.02 -0.01 -0.02 -0.01 0.01 -0.06 -0.09 -0.00 61 1 -0.10 -0.03 -0.02 -0.01 -0.00 0.01 -0.10 -0.14 -0.02 62 6 -0.04 -0.02 0.01 -0.06 -0.01 -0.01 -0.02 -0.09 0.08 63 1 -0.06 -0.04 0.04 -0.06 0.02 -0.02 -0.02 -0.15 0.12 64 1 -0.06 -0.02 -0.01 -0.07 -0.02 -0.02 -0.02 -0.10 0.08 65 6 0.03 0.01 -0.04 -0.07 -0.07 -0.01 0.05 0.05 0.05 66 1 0.07 0.02 -0.03 -0.08 -0.08 -0.02 0.10 0.11 0.07 67 1 0.02 0.02 -0.06 -0.08 -0.08 -0.01 0.05 0.05 0.05 68 6 0.03 -0.01 0.05 -0.06 -0.01 -0.01 0.05 -0.01 0.11 69 1 0.07 -0.00 0.05 -0.07 -0.02 -0.02 0.09 0.04 0.13 70 1 0.02 -0.03 0.08 -0.06 0.02 -0.02 0.04 -0.07 0.15 71 6 0.01 -0.01 0.01 -0.07 -0.03 -0.02 0.04 -0.02 0.11 72 1 0.02 -0.01 0.03 -0.10 -0.02 -0.03 0.08 -0.03 0.17 73 1 0.07 -0.00 0.05 -0.02 -0.02 0.01 0.03 0.04 0.02 74 6 -0.10 0.09 0.06 -0.03 -0.00 -0.02 0.02 -0.05 -0.02 75 6 -0.11 0.08 0.09 -0.03 0.00 -0.02 -0.05 -0.04 0.00 76 6 0.11 -0.04 -0.12 0.02 -0.02 -0.06 -0.06 -0.00 -0.08 77 6 0.16 0.01 -0.06 0.03 -0.00 -0.06 -0.03 -0.03 -0.00 78 1 0.15 -0.07 -0.16 0.02 -0.03 -0.06 -0.02 0.05 -0.16 79 1 0.07 -0.06 -0.13 0.02 -0.03 -0.06 -0.15 -0.03 -0.11 80 1 0.23 -0.01 -0.05 0.04 0.00 -0.07 -0.00 -0.04 0.00 81 1 0.15 0.06 -0.03 0.02 -0.01 -0.06 -0.07 -0.02 0.04 82 1 -0.14 0.12 0.06 -0.02 -0.00 -0.02 0.04 -0.05 -0.02 83 1 -0.09 0.06 0.07 -0.03 -0.00 -0.02 0.03 -0.10 -0.03 84 1 -0.15 0.12 0.08 -0.03 -0.00 -0.02 -0.07 0.00 0.00 85 1 -0.12 0.07 0.16 -0.04 -0.00 -0.02 -0.08 -0.08 0.01 86 6 0.03 -0.04 -0.00 0.10 0.09 -0.02 -0.01 0.01 -0.05 87 6 0.03 -0.04 -0.04 0.11 0.10 0.06 -0.01 0.00 -0.05 88 1 0.04 -0.06 -0.05 0.15 0.15 0.04 0.00 0.01 -0.06 89 1 0.03 -0.04 -0.05 0.11 0.10 0.14 -0.01 0.01 -0.03 90 1 0.03 -0.02 -0.05 0.06 0.04 0.05 -0.02 0.00 -0.05 91 6 0.03 -0.03 0.01 0.10 0.08 -0.13 -0.01 0.00 -0.07 92 1 0.03 -0.05 0.00 0.14 0.13 -0.15 0.00 0.00 -0.08 93 1 0.03 -0.01 0.00 0.05 0.03 -0.14 -0.02 -0.00 -0.08 94 1 0.03 -0.03 0.04 0.09 0.07 -0.19 -0.01 0.00 -0.07 95 6 0.04 -0.07 0.01 0.17 0.17 -0.01 0.01 0.01 -0.04 96 1 0.04 -0.07 0.04 0.17 0.16 -0.07 0.01 0.01 -0.04 97 1 0.04 -0.07 0.01 0.17 0.17 0.06 0.01 0.01 -0.02 98 1 0.04 -0.09 0.01 0.21 0.22 -0.03 0.02 0.01 -0.05 99 8 -0.01 0.01 0.05 0.03 0.00 -0.05 -0.06 -0.04 0.04 100 6 0.04 0.04 0.03 0.02 -0.02 -0.05 -0.02 -0.01 0.02 101 1 0.07 0.06 0.07 0.00 0.00 -0.05 0.01 -0.01 0.05 102 6 -0.01 0.00 0.06 -0.02 -0.01 -0.04 -0.06 -0.06 0.06 103 1 0.04 -0.01 0.12 -0.07 0.03 -0.05 -0.05 -0.06 0.09 104 1 -0.08 -0.02 0.07 0.00 -0.00 -0.04 -0.09 -0.08 0.06 105 6 0.04 0.04 0.00 -0.00 -0.06 -0.05 -0.02 0.01 -0.01 106 1 0.03 0.02 -0.01 0.00 -0.04 -0.03 0.03 0.04 0.00 107 1 0.04 0.04 0.01 0.01 -0.08 -0.09 -0.04 0.02 -0.06 108 6 0.02 0.07 -0.01 -0.05 -0.09 -0.02 -0.05 -0.04 0.03 109 1 0.08 0.07 -0.05 -0.12 -0.10 0.03 -0.05 -0.04 0.07 110 1 -0.03 0.13 -0.02 -0.02 -0.18 -0.03 -0.08 -0.07 -0.00 111 1 0.05 0.06 0.00 0.05 -0.02 -0.05 -0.02 0.00 0.00 10 11 12 A A A Frequencies -- 38.3380 42.4428 46.6664 Red. masses -- 3.5848 3.3911 3.5530 Frc consts -- 0.0031 0.0036 0.0046 IR Inten -- 1.0590 0.7693 3.2525 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.01 0.01 -0.03 -0.02 -0.00 -0.03 -0.04 2 1 0.03 0.04 0.01 0.01 -0.03 -0.04 0.00 -0.03 -0.06 3 8 0.03 0.03 0.04 0.02 -0.04 -0.01 -0.00 -0.04 -0.06 4 3 0.03 0.04 0.02 0.01 -0.01 -0.03 -0.00 -0.04 -0.04 5 8 0.02 0.05 0.01 0.01 -0.03 -0.03 0.01 -0.02 -0.07 6 6 0.02 0.04 0.01 0.01 -0.02 -0.03 0.00 -0.02 -0.05 7 8 0.04 0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.07 8 8 0.04 -0.00 0.00 -0.01 0.00 -0.02 0.02 -0.02 -0.03 9 6 0.04 0.02 -0.00 -0.01 0.01 0.01 0.02 0.02 -0.01 10 1 0.04 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.01 11 1 0.02 0.04 -0.01 -0.01 0.04 -0.00 0.06 0.04 -0.02 12 6 0.04 0.03 0.00 -0.03 0.01 -0.01 -0.01 -0.05 -0.00 13 1 0.04 0.04 0.00 -0.04 0.02 0.00 -0.02 -0.12 -0.01 14 1 0.04 0.03 -0.00 -0.03 0.00 -0.02 -0.01 -0.05 -0.02 15 6 0.03 -0.03 0.02 -0.01 0.01 -0.02 -0.04 0.04 -0.05 16 1 -0.02 -0.01 0.05 0.00 0.00 -0.03 -0.06 0.04 -0.08 17 1 0.04 -0.08 0.03 -0.01 0.02 -0.03 -0.07 0.04 -0.08 18 6 0.06 0.00 -0.03 -0.00 0.00 -0.02 0.08 0.00 0.03 19 1 0.02 0.02 -0.06 0.01 0.01 -0.01 0.12 0.00 0.06 20 1 0.07 -0.01 0.01 -0.00 0.00 -0.03 0.11 -0.04 0.01 21 6 0.04 0.04 0.01 0.02 -0.04 -0.02 -0.01 -0.04 -0.04 22 6 0.02 0.01 0.02 0.01 -0.02 -0.01 -0.02 -0.02 -0.04 23 6 -0.01 0.03 0.01 -0.03 -0.03 0.04 -0.03 -0.03 0.01 24 1 -0.00 0.05 -0.00 -0.02 -0.05 0.04 -0.04 -0.04 0.02 25 1 -0.01 0.02 0.02 -0.03 -0.06 0.05 -0.03 -0.05 0.00 26 6 0.00 0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 27 6 -0.04 0.03 -0.00 -0.06 -0.00 0.07 -0.04 0.00 0.05 28 1 -0.05 0.03 -0.00 -0.08 -0.02 0.10 -0.06 -0.01 0.07 29 6 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0.03 0.01 0.06 -0.01 48 6 0.02 -0.00 -0.04 0.02 0.01 -0.04 -0.00 -0.05 0.00 49 1 0.04 -0.00 -0.08 0.00 0.02 -0.08 0.01 -0.05 0.00 50 1 0.03 0.03 -0.02 0.03 0.05 -0.03 -0.03 -0.05 0.00 51 6 -0.02 -0.05 -0.04 0.02 0.00 -0.03 0.01 -0.07 0.03 52 1 -0.00 -0.06 -0.07 0.02 0.03 -0.05 0.00 -0.09 0.06 53 6 -0.00 0.01 0.00 0.02 -0.03 -0.02 0.01 -0.03 -0.03 54 6 -0.02 -0.03 -0.01 -0.01 -0.07 -0.04 0.06 -0.02 -0.03 55 1 0.00 -0.03 -0.04 -0.02 -0.07 -0.07 0.07 -0.02 -0.02 56 1 -0.04 -0.02 0.02 -0.01 -0.10 -0.02 0.07 -0.00 -0.06 57 6 -0.04 -0.10 -0.06 -0.00 -0.05 -0.05 0.06 -0.06 0.03 58 1 -0.06 -0.13 -0.06 -0.00 -0.06 -0.04 0.06 -0.08 0.05 59 1 -0.01 -0.10 -0.10 -0.02 -0.04 -0.09 0.08 -0.07 0.04 60 6 -0.06 -0.08 -0.02 -0.00 -0.09 -0.03 0.07 -0.04 -0.00 61 1 -0.07 -0.11 -0.03 -0.02 -0.12 -0.04 0.10 -0.03 -0.00 62 6 -0.10 -0.08 0.03 0.02 -0.09 0.03 0.05 -0.03 -0.02 63 1 -0.11 -0.07 0.06 0.02 -0.12 0.05 0.06 -0.02 -0.05 64 1 -0.12 -0.11 0.02 0.02 -0.10 0.03 0.06 -0.04 0.00 65 6 -0.05 -0.05 0.01 0.04 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0.05 84 1 0.18 -0.07 -0.04 -0.03 0.01 -0.02 0.02 0.08 0.05 85 1 0.16 0.04 -0.12 -0.02 -0.00 0.00 0.06 0.11 0.11 86 6 -0.03 -0.02 0.04 -0.01 0.01 0.01 -0.02 0.01 -0.02 87 6 -0.05 -0.03 0.01 0.01 0.02 0.05 0.01 0.02 -0.00 88 1 -0.09 -0.06 0.03 -0.01 0.04 0.06 0.00 0.04 0.01 89 1 -0.06 -0.02 -0.04 0.01 0.01 0.04 0.01 -0.00 -0.00 90 1 -0.02 -0.01 0.02 0.03 0.00 0.06 0.02 0.01 0.01 91 6 -0.01 -0.04 0.12 -0.01 0.03 0.02 -0.03 0.03 -0.02 92 1 -0.05 -0.07 0.14 -0.03 0.05 0.04 -0.04 0.06 -0.01 93 1 0.02 -0.02 0.13 0.01 0.01 0.04 -0.02 0.03 -0.01 94 1 0.01 -0.03 0.14 -0.02 0.02 -0.01 -0.05 0.03 -0.04 95 6 -0.07 -0.05 0.03 -0.04 0.03 -0.02 -0.04 0.02 -0.04 96 1 -0.06 -0.04 0.05 -0.05 0.03 -0.05 -0.06 0.01 -0.06 97 1 -0.08 -0.04 -0.02 -0.04 0.03 -0.03 -0.04 0.00 -0.04 98 1 -0.11 -0.08 0.05 -0.05 0.06 -0.00 -0.05 0.04 -0.03 99 8 0.05 0.02 -0.03 0.07 0.04 -0.07 -0.06 -0.03 0.07 100 6 0.08 0.00 -0.05 -0.05 -0.01 -0.02 0.02 0.06 0.04 101 1 0.09 0.02 -0.03 -0.12 -0.00 -0.09 0.11 0.04 0.10 102 6 -0.03 -0.00 -0.02 0.14 0.06 -0.09 -0.05 -0.06 0.11 103 1 -0.09 0.06 -0.02 0.14 0.03 -0.16 -0.01 -0.07 0.17 104 1 -0.01 0.01 -0.02 0.20 0.09 -0.10 -0.10 -0.11 0.11 105 6 0.05 -0.02 -0.09 -0.02 -0.03 0.10 0.05 0.15 -0.03 106 1 0.12 0.04 -0.06 -0.17 -0.13 0.08 0.20 0.26 0.01 107 1 0.03 -0.03 -0.22 0.04 -0.06 0.29 -0.04 0.22 -0.18 108 6 -0.06 -0.12 -0.01 0.14 0.11 -0.02 -0.02 -0.00 0.07 109 1 -0.18 -0.13 0.11 0.20 0.11 -0.14 -0.00 0.01 0.19 110 1 -0.04 -0.29 -0.06 0.18 0.25 0.09 -0.07 -0.08 -0.01 111 1 0.12 0.00 -0.05 -0.07 -0.02 0.02 -0.02 0.09 -0.01 13 14 15 A A A Frequencies -- 49.5575 55.6332 57.1059 Red. masses -- 3.0499 2.9875 2.4018 Frc consts -- 0.0044 0.0054 0.0046 IR Inten -- 0.5468 0.6264 0.2391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.03 0.00 0.01 -0.01 -0.01 -0.01 2 1 -0.02 -0.03 0.01 -0.02 0.00 0.03 -0.02 -0.01 -0.02 3 8 -0.01 -0.02 0.03 -0.04 0.00 -0.01 -0.01 -0.00 -0.01 4 3 -0.01 0.01 -0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 5 8 -0.02 -0.02 -0.02 -0.01 -0.02 0.04 -0.02 -0.00 -0.02 6 6 -0.02 -0.02 -0.01 -0.00 -0.01 0.03 -0.02 -0.00 -0.02 7 8 -0.02 0.04 -0.04 -0.01 0.00 -0.02 -0.02 0.01 0.04 8 8 -0.03 -0.03 -0.04 -0.01 -0.05 -0.01 0.00 0.01 0.03 9 6 -0.01 0.04 -0.03 -0.00 -0.01 0.00 -0.01 -0.06 0.05 10 1 -0.03 -0.05 -0.09 -0.02 -0.01 0.01 -0.04 -0.13 0.03 11 1 -0.04 0.13 -0.07 0.01 -0.01 0.00 -0.04 -0.03 0.03 12 6 -0.04 0.03 -0.03 0.00 -0.01 0.00 -0.03 0.07 -0.03 13 1 -0.08 0.01 -0.02 -0.00 -0.04 -0.00 -0.10 0.10 0.01 14 1 -0.04 0.04 -0.07 0.00 -0.00 0.00 -0.04 0.12 -0.09 15 6 -0.11 -0.02 -0.02 -0.07 -0.04 -0.00 0.06 0.00 0.02 16 1 -0.22 0.01 0.00 -0.14 -0.02 0.01 0.12 -0.02 0.01 17 1 -0.12 -0.12 -0.03 -0.07 -0.11 -0.00 0.06 0.06 0.02 18 6 0.05 -0.01 -0.03 0.04 -0.03 -0.00 -0.03 -0.00 0.01 19 1 0.02 0.01 -0.06 0.02 -0.02 -0.02 -0.00 0.00 0.03 20 1 0.09 -0.06 0.04 0.06 -0.07 0.04 -0.04 0.02 -0.04 21 6 -0.00 -0.03 0.01 -0.05 0.01 0.03 -0.01 -0.02 -0.01 22 6 0.01 -0.01 0.01 -0.04 0.01 0.02 -0.01 -0.01 -0.01 23 6 0.07 -0.03 0.04 -0.08 -0.00 -0.03 0.02 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0.01 0.05 -0.02 0.05 -0.01 0.01 -0.01 98 1 0.00 0.03 0.01 0.07 -0.02 -0.00 -0.01 0.02 -0.01 99 8 0.00 0.03 -0.01 0.00 0.01 -0.03 0.02 0.01 -0.02 100 6 0.01 0.03 -0.02 -0.04 0.01 -0.01 0.02 0.00 -0.03 101 1 -0.01 0.07 0.01 -0.01 -0.06 -0.06 0.07 -0.08 -0.06 102 6 -0.05 0.00 0.01 0.07 0.03 -0.05 0.05 0.03 -0.05 103 1 -0.05 0.03 0.05 0.02 0.03 -0.15 -0.00 0.04 -0.13 104 1 -0.07 -0.02 0.01 0.17 0.08 -0.07 0.14 0.07 -0.06 105 6 -0.02 -0.03 -0.02 0.02 0.12 -0.00 0.07 0.13 -0.07 106 1 -0.06 -0.04 -0.01 0.14 0.22 0.04 0.24 0.26 -0.03 107 1 0.02 -0.07 -0.02 -0.08 0.21 -0.10 -0.05 0.23 -0.23 108 6 -0.05 -0.02 -0.01 0.04 -0.01 0.06 0.02 -0.04 0.03 109 1 -0.06 -0.02 -0.02 -0.03 -0.00 0.20 -0.08 -0.04 0.22 110 1 -0.06 -0.02 -0.02 0.10 -0.15 0.05 0.07 -0.24 -0.01 111 1 0.05 0.04 -0.04 -0.12 0.00 0.03 -0.06 -0.01 0.02 16 17 18 A A A Frequencies -- 60.4290 63.7926 73.0051 Red. masses -- 2.4534 3.4009 4.2199 Frc consts -- 0.0053 0.0082 0.0133 IR Inten -- 0.3667 0.3550 2.8942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.00 0.02 0.01 -0.03 -0.03 -0.04 2 1 0.01 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.07 -0.01 3 8 -0.00 -0.01 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.06 4 3 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.03 -0.03 0.01 5 8 0.01 -0.02 0.01 0.00 0.02 0.02 -0.00 -0.14 0.14 6 6 0.01 -0.01 -0.00 0.00 0.02 0.02 0.02 -0.08 0.09 7 8 0.02 0.04 0.01 0.02 -0.04 -0.08 0.03 0.05 -0.03 8 8 -0.01 0.01 0.01 -0.05 0.01 -0.05 -0.02 0.05 0.08 9 6 0.01 0.05 -0.02 -0.00 0.01 -0.12 0.02 0.04 -0.04 10 1 0.01 -0.07 -0.13 0.02 -0.12 -0.26 0.02 0.03 -0.05 11 1 -0.06 0.18 -0.08 -0.07 0.18 -0.19 0.01 0.05 -0.04 12 6 -0.02 0.06 -0.02 0.06 -0.15 0.06 0.05 0.04 -0.01 13 1 -0.07 0.08 0.00 0.10 -0.28 0.02 0.06 0.02 -0.01 14 1 -0.03 0.06 -0.07 0.07 -0.16 0.10 0.05 0.05 0.01 15 6 0.03 -0.00 0.00 -0.02 -0.04 -0.03 0.11 0.04 0.04 16 1 0.07 -0.01 -0.00 -0.00 -0.03 -0.01 0.09 0.04 0.02 17 1 0.04 0.03 0.01 0.00 -0.04 -0.01 0.18 0.04 0.13 18 6 -0.05 -0.00 -0.01 -0.11 -0.01 -0.07 -0.06 0.03 0.06 19 1 -0.04 -0.00 -0.00 -0.15 -0.03 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0.05 -0.00 38 1 0.08 0.00 0.03 -0.03 -0.01 -0.02 -0.01 0.07 0.02 39 1 0.11 0.00 0.04 -0.04 -0.00 -0.01 -0.02 0.06 -0.03 40 6 0.04 -0.03 -0.03 -0.02 0.02 0.01 -0.02 0.01 -0.04 41 1 0.03 -0.03 -0.06 -0.01 0.02 0.03 -0.02 0.00 -0.04 42 1 0.07 -0.03 -0.01 -0.02 0.02 0.02 -0.02 0.03 -0.07 43 6 0.01 -0.03 -0.04 -0.00 0.02 0.00 -0.01 0.03 0.04 44 1 -0.00 -0.05 -0.08 -0.00 0.03 0.02 -0.01 0.03 0.04 45 1 0.01 -0.03 -0.04 -0.01 0.01 -0.00 -0.01 0.05 0.06 46 6 0.06 -0.03 -0.03 -0.02 0.01 0.00 -0.02 0.04 -0.00 47 1 0.09 -0.05 -0.05 -0.04 0.01 0.01 -0.02 0.08 -0.01 48 6 0.02 0.00 -0.02 0.00 -0.00 0.02 0.01 -0.08 0.07 49 1 0.01 0.01 -0.03 0.01 -0.00 0.03 -0.00 -0.08 0.12 50 1 0.03 0.01 -0.02 -0.00 -0.01 0.02 0.02 -0.13 0.05 51 6 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 -0.04 0.03 52 1 0.02 0.01 -0.03 -0.01 -0.02 0.01 0.01 -0.06 0.03 53 6 0.01 -0.01 -0.01 -0.00 0.02 0.02 0.00 -0.06 0.06 54 6 0.00 -0.02 -0.01 -0.00 0.03 0.02 -0.01 0.00 0.09 55 1 0.00 -0.02 -0.02 0.01 0.03 0.03 -0.02 0.00 0.14 56 1 -0.00 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-0.02 -0.08 -0.08 0.16 0.02 -0.09 75 6 -0.06 -0.04 -0.00 -0.06 -0.06 -0.10 0.12 0.03 -0.04 76 6 0.09 0.03 0.16 0.04 -0.01 0.12 0.04 0.04 -0.02 77 6 0.01 0.04 -0.02 0.04 -0.08 0.18 0.06 0.04 0.01 78 1 -0.02 -0.07 0.35 0.03 -0.13 0.19 0.05 0.02 -0.04 79 1 0.31 0.12 0.23 0.08 0.15 0.20 0.02 0.05 -0.02 80 1 -0.09 0.09 -0.04 0.04 -0.14 0.26 0.08 0.03 0.02 81 1 0.08 -0.02 -0.12 0.03 -0.02 0.22 0.05 0.07 0.03 82 1 0.03 -0.06 -0.01 0.02 -0.10 -0.08 0.28 0.02 -0.10 83 1 0.01 -0.10 -0.02 -0.03 -0.09 -0.11 0.11 0.01 -0.18 84 1 -0.09 0.00 -0.01 -0.04 -0.06 -0.09 0.23 0.02 0.05 85 1 -0.10 -0.08 0.01 -0.08 -0.08 -0.15 0.11 0.03 -0.16 86 6 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.04 -0.00 -0.04 87 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 -0.00 -0.05 88 1 0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.03 -0.00 -0.05 89 1 0.00 -0.00 0.01 -0.02 0.01 -0.02 -0.03 -0.01 -0.05 90 1 -0.01 -0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.01 -0.05 91 6 -0.00 0.00 -0.02 0.02 -0.01 0.01 -0.04 0.01 -0.04 92 1 0.00 0.01 -0.03 0.02 -0.03 0.00 -0.04 0.01 -0.04 93 1 -0.01 -0.00 -0.03 0.01 -0.01 0.00 -0.04 0.01 -0.04 94 1 -0.01 0.00 -0.03 0.03 -0.01 0.02 -0.05 0.01 -0.03 95 6 0.01 0.00 -0.00 0.02 -0.00 0.01 -0.04 -0.01 -0.04 96 1 0.01 0.00 -0.01 0.03 0.00 0.02 -0.05 -0.01 -0.03 97 1 0.01 0.00 0.01 0.01 0.01 0.01 -0.04 -0.02 -0.04 98 1 0.02 0.01 -0.01 0.02 -0.02 0.01 -0.04 -0.01 -0.04 99 8 -0.03 0.01 0.03 0.03 -0.00 -0.02 -0.01 0.02 -0.05 100 6 0.03 0.04 0.01 0.02 0.04 -0.00 -0.04 0.02 -0.03 101 1 0.02 0.12 0.08 0.02 0.05 0.01 -0.05 0.02 -0.05 102 6 -0.10 -0.03 0.07 0.06 -0.02 0.02 0.00 0.02 -0.05 103 1 -0.05 -0.02 0.19 0.07 -0.02 0.04 -0.02 0.03 -0.07 104 1 -0.21 -0.09 0.09 0.06 -0.05 0.01 0.03 0.03 -0.05 105 6 -0.03 -0.06 -0.01 0.03 0.05 0.03 -0.03 0.01 -0.01 106 1 -0.12 -0.14 -0.03 0.03 0.07 0.05 -0.05 0.01 0.00 107 1 0.06 -0.14 0.05 0.03 0.06 0.03 -0.03 0.00 0.01 108 6 -0.07 0.03 -0.05 0.06 0.02 0.04 -0.01 0.01 -0.01 109 1 0.01 0.03 -0.16 0.09 0.02 0.07 -0.03 0.01 -0.00 110 1 -0.14 0.15 -0.06 0.06 0.02 0.05 0.01 -0.01 0.00 111 1 0.11 0.06 -0.05 -0.00 0.06 -0.03 -0.04 0.02 -0.03 19 20 21 A A A Frequencies -- 74.6517 78.5838 88.7201 Red. masses -- 3.9143 3.4238 4.1304 Frc consts -- 0.0129 0.0125 0.0192 IR Inten -- 1.3107 1.0600 1.8527 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.00 -0.03 0.02 0.00 -0.01 -0.03 2 1 0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.05 -0.02 -0.03 3 8 0.04 -0.00 0.02 0.00 -0.02 0.03 0.01 0.02 0.00 4 3 -0.00 0.02 0.02 -0.02 0.05 -0.03 -0.01 -0.02 0.02 5 8 -0.01 0.01 -0.01 -0.04 0.06 -0.09 -0.08 -0.01 -0.01 6 6 -0.01 -0.00 -0.01 -0.05 0.00 -0.06 -0.08 -0.01 -0.00 7 8 -0.04 -0.09 0.08 -0.04 0.04 -0.07 -0.07 0.02 -0.09 8 8 -0.10 0.13 0.01 0.04 0.08 0.02 0.04 -0.03 0.02 9 6 -0.07 -0.11 -0.00 0.00 -0.02 0.03 -0.05 -0.02 -0.04 10 1 -0.03 -0.13 -0.06 -0.05 0.03 0.14 -0.09 -0.03 0.01 11 1 -0.14 -0.09 -0.01 0.09 -0.09 0.06 -0.01 -0.03 -0.03 12 6 -0.05 -0.02 -0.00 0.05 -0.03 0.03 -0.05 -0.01 -0.05 13 1 -0.04 0.07 0.01 0.05 -0.15 0.01 -0.07 -0.08 -0.05 14 1 -0.05 -0.02 -0.00 0.05 0.03 0.05 -0.05 0.03 -0.07 15 6 -0.01 0.09 0.00 0.13 0.05 0.01 0.03 -0.00 0.00 16 1 -0.06 0.11 0.02 0.19 0.04 -0.00 0.04 -0.01 -0.02 17 1 0.05 0.05 0.07 0.16 0.10 0.04 0.02 0.02 -0.01 18 6 -0.13 0.11 -0.04 -0.01 0.06 -0.02 0.03 -0.03 0.06 19 1 -0.26 0.09 -0.12 -0.01 0.06 -0.03 0.03 -0.06 0.07 20 1 -0.15 0.14 0.09 -0.03 0.09 -0.04 0.03 -0.03 0.07 21 6 0.05 -0.02 -0.01 0.01 -0.05 0.02 0.03 -0.03 -0.05 22 6 0.05 -0.01 -0.01 0.01 -0.05 0.02 0.03 -0.04 -0.05 23 6 -0.01 -0.02 -0.00 -0.01 -0.04 0.02 -0.02 -0.02 -0.03 24 1 -0.01 -0.00 0.00 -0.02 -0.03 0.02 -0.03 -0.02 -0.02 25 1 -0.01 -0.04 -0.01 -0.01 -0.05 0.01 -0.02 -0.04 -0.04 26 6 0.03 -0.01 0.00 0.00 -0.03 0.03 0.01 -0.01 -0.03 27 6 -0.02 -0.01 0.00 -0.02 -0.04 0.02 -0.02 -0.00 -0.01 28 1 -0.05 -0.01 -0.00 -0.03 -0.04 0.01 -0.04 -0.01 -0.00 29 6 -0.02 0.02 0.01 -0.02 -0.03 0.02 -0.01 0.02 0.02 30 1 -0.03 0.03 0.02 -0.02 -0.02 0.03 -0.03 0.02 0.03 31 1 -0.03 0.02 0.02 -0.02 -0.03 0.02 -0.01 0.03 0.03 32 6 0.03 0.02 0.01 0.00 -0.03 0.03 0.01 0.01 -0.01 33 1 0.05 0.02 0.01 0.01 -0.02 0.03 0.03 0.02 -0.02 34 1 0.02 0.03 0.02 0.00 -0.02 0.04 -0.00 0.01 -0.00 35 6 0.01 0.03 0.02 0.00 -0.03 0.03 0.02 0.03 0.01 36 1 0.02 0.05 0.02 0.00 -0.02 0.04 0.02 0.05 0.03 37 6 0.03 0.01 0.01 0.01 -0.04 0.03 0.04 0.03 -0.01 38 1 0.02 0.02 0.01 0.01 -0.05 0.02 0.04 0.04 0.00 39 1 0.05 0.02 0.01 0.02 -0.04 0.04 0.06 0.04 -0.01 40 6 0.04 -0.02 -0.00 0.01 -0.05 0.02 0.03 -0.00 -0.04 41 1 0.03 -0.04 -0.01 0.01 -0.05 0.02 0.02 -0.01 -0.06 42 1 0.05 -0.02 -0.00 0.01 -0.05 0.04 0.04 0.00 -0.05 43 6 -0.01 -0.03 -0.01 -0.01 -0.05 0.01 0.00 -0.00 -0.03 44 1 -0.01 -0.05 -0.01 -0.01 -0.06 0.00 -0.00 -0.02 -0.04 45 1 -0.02 -0.02 -0.00 -0.01 -0.06 0.01 0.01 0.01 -0.01 46 6 0.02 -0.02 -0.00 0.01 -0.05 0.02 0.03 0.01 -0.03 47 1 0.03 -0.03 -0.01 0.01 -0.06 0.02 0.05 0.01 -0.04 48 6 -0.01 0.01 -0.01 -0.05 0.04 -0.03 -0.09 0.03 0.03 49 1 -0.02 0.01 -0.01 -0.07 0.05 -0.05 -0.13 0.03 0.05 50 1 -0.01 0.02 -0.01 -0.05 0.06 -0.02 -0.10 0.02 0.03 51 6 -0.00 0.02 0.00 -0.02 0.05 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70 1 0.01 -0.02 -0.01 0.01 -0.03 -0.02 -0.04 -0.03 -0.00 71 6 0.02 0.00 0.00 0.02 0.00 0.02 -0.02 0.03 0.02 72 1 0.03 -0.00 0.01 0.04 0.00 0.04 0.01 0.02 0.01 73 1 -0.01 -0.02 -0.01 -0.08 -0.04 -0.07 -0.09 0.01 0.00 74 6 0.05 0.09 -0.13 0.10 -0.03 -0.04 0.02 0.01 0.03 75 6 0.06 0.09 -0.14 -0.00 0.00 -0.03 0.02 0.00 0.07 76 6 -0.04 -0.11 -0.01 0.01 -0.02 -0.06 -0.01 -0.03 -0.03 77 6 -0.06 -0.07 -0.11 0.12 0.01 0.14 0.02 0.00 0.02 78 1 -0.08 -0.12 0.06 0.13 0.01 -0.24 0.02 -0.05 -0.07 79 1 0.05 -0.13 -0.00 -0.18 -0.05 -0.10 -0.04 -0.03 -0.04 80 1 -0.10 0.00 -0.19 0.25 -0.11 0.24 0.08 -0.06 0.07 81 1 -0.05 -0.17 -0.16 0.08 0.18 0.25 0.04 0.10 0.05 82 1 0.14 0.06 -0.14 0.15 -0.04 -0.04 0.01 0.04 0.03 83 1 -0.00 0.13 -0.20 0.10 -0.08 -0.06 0.03 -0.01 0.03 84 1 0.18 0.04 -0.06 -0.03 0.05 -0.03 0.02 0.02 0.07 85 1 0.07 0.13 -0.28 -0.05 -0.06 -0.04 0.02 -0.00 0.09 86 6 0.02 -0.00 0.01 0.01 -0.02 0.03 -0.00 -0.01 -0.03 87 6 0.02 -0.00 0.03 0.04 -0.01 0.06 0.01 -0.01 0.02 88 1 -0.01 -0.00 0.05 0.04 0.02 0.07 -0.02 0.02 0.04 89 1 0.01 -0.00 -0.01 0.04 -0.03 0.07 0.01 -0.01 -0.01 90 1 0.05 -0.01 0.04 0.05 -0.03 0.07 0.05 -0.02 0.04 91 6 0.03 -0.00 0.06 0.00 -0.00 0.02 -0.00 0.00 0.00 92 1 -0.00 -0.00 0.08 0.00 0.03 0.03 -0.03 0.03 0.03 93 1 0.06 -0.01 0.08 0.01 -0.01 0.03 0.03 -0.02 0.03 94 1 0.03 -0.00 0.05 -0.01 -0.01 -0.01 -0.01 -0.00 -0.03 95 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.05 0.01 -0.06 96 1 -0.02 -0.00 -0.02 -0.02 -0.01 -0.01 -0.06 0.01 -0.10 97 1 -0.02 -0.00 -0.04 0.01 -0.01 0.02 -0.05 0.01 -0.09 98 1 -0.05 0.00 0.01 -0.00 0.03 0.02 -0.08 0.04 -0.04 99 8 -0.02 -0.05 0.07 -0.05 0.05 -0.02 0.16 -0.00 -0.01 100 6 0.03 -0.03 0.05 -0.04 0.04 -0.02 0.18 0.05 -0.01 101 1 0.08 -0.06 0.07 -0.05 0.05 -0.02 0.13 0.17 0.07 102 6 0.00 -0.04 0.07 -0.07 0.05 -0.02 0.08 -0.07 0.08 103 1 0.03 -0.06 0.09 -0.08 0.06 -0.01 0.09 -0.03 0.20 104 1 -0.04 -0.05 0.08 -0.07 0.05 -0.02 0.00 -0.15 0.07 105 6 0.05 0.03 0.01 -0.06 0.02 -0.03 0.11 -0.12 0.04 106 1 0.12 0.06 0.00 -0.06 0.02 -0.03 -0.03 -0.17 0.04 107 1 0.01 0.07 -0.04 -0.05 0.01 -0.04 0.23 -0.23 0.09 108 6 0.02 -0.00 0.03 -0.07 0.03 -0.03 0.09 -0.06 0.01 109 1 0.05 0.00 0.05 -0.08 0.03 -0.03 0.12 -0.06 -0.05 110 1 -0.01 0.00 0.00 -0.07 0.02 -0.04 0.05 0.00 0.01 111 1 0.00 -0.03 0.06 -0.03 0.04 -0.02 0.28 0.08 -0.09 22 23 24 A A A Frequencies -- 96.6106 104.8551 109.0362 Red. masses -- 3.6787 3.6908 3.7172 Frc consts -- 0.0202 0.0239 0.0260 IR Inten -- 1.0751 1.3183 0.0492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.05 0.01 -0.00 -0.01 -0.01 -0.02 2 1 -0.02 0.03 0.03 -0.01 0.03 -0.00 -0.03 0.01 -0.05 3 8 -0.05 -0.01 0.00 -0.05 -0.02 -0.02 -0.01 -0.00 0.01 4 3 -0.01 -0.04 -0.03 -0.02 -0.01 0.01 -0.01 0.00 0.07 5 8 -0.00 0.05 -0.07 0.02 -0.00 -0.03 -0.04 0.03 -0.05 6 6 -0.02 0.03 -0.04 0.02 0.00 -0.04 -0.04 0.02 -0.06 7 8 0.08 -0.05 -0.04 -0.04 0.03 0.08 0.14 -0.02 0.10 8 8 0.05 0.04 0.05 -0.08 0.02 0.04 -0.07 -0.01 0.10 9 6 0.03 0.04 -0.13 -0.02 -0.04 0.10 0.06 0.06 -0.10 10 1 0.10 -0.01 -0.25 -0.05 0.01 0.18 0.18 0.03 -0.28 11 1 -0.04 0.15 -0.17 0.01 -0.13 0.14 -0.11 0.14 -0.14 12 6 0.01 -0.05 -0.06 0.02 0.05 0.07 0.16 -0.01 0.09 13 1 0.03 0.01 -0.06 0.01 0.04 0.07 0.25 0.07 0.06 14 1 0.01 -0.12 -0.06 0.02 0.11 0.07 0.17 -0.06 0.18 15 6 0.13 0.08 0.01 -0.06 -0.02 0.05 -0.08 -0.05 0.13 16 1 0.17 0.05 -0.04 -0.10 0.00 0.07 -0.14 -0.02 0.17 17 1 0.15 0.14 0.04 -0.03 -0.06 0.08 -0.07 -0.12 0.15 18 6 0.05 0.04 0.06 -0.08 0.01 0.00 -0.06 -0.01 0.07 19 1 0.06 0.03 0.07 -0.13 0.02 -0.04 -0.13 -0.01 0.02 20 1 0.05 0.04 0.05 -0.08 0.01 0.05 -0.06 -0.02 0.13 21 6 -0.07 0.02 0.05 -0.08 0.04 0.02 0.01 -0.05 -0.05 22 6 -0.09 0.03 0.06 -0.11 0.06 0.04 0.02 -0.08 -0.07 23 6 -0.01 0.02 0.02 -0.02 0.02 -0.00 -0.02 -0.01 -0.02 24 1 -0.01 0.02 0.02 -0.03 0.01 0.01 -0.03 -0.02 -0.01 25 1 -0.01 0.04 0.02 -0.03 0.05 -0.01 -0.02 -0.01 -0.03 26 6 -0.04 0.00 0.04 -0.05 0.01 0.01 -0.01 -0.01 -0.02 27 6 0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 28 1 0.03 0.01 -0.01 0.03 0.02 -0.01 -0.00 -0.01 -0.00 29 6 0.01 -0.04 0.00 0.02 -0.03 0.01 0.01 -0.01 0.02 30 1 0.01 -0.04 -0.00 0.01 -0.04 0.02 -0.01 -0.02 0.03 31 1 0.02 -0.05 -0.01 0.04 -0.03 0.01 0.02 -0.00 0.03 32 6 -0.04 -0.03 0.04 -0.05 -0.02 0.02 -0.01 -0.01 -0.01 33 1 -0.06 -0.04 0.06 -0.07 -0.03 0.02 -0.01 -0.01 -0.01 34 1 -0.04 -0.03 0.04 -0.05 -0.04 0.02 -0.02 -0.02 0.00 35 6 -0.02 -0.06 0.02 -0.01 -0.04 0.01 0.01 -0.01 0.01 36 1 -0.02 -0.08 0.02 -0.01 -0.06 0.02 0.01 -0.01 0.02 37 6 -0.02 -0.06 0.03 -0.01 -0.02 0.01 0.02 0.01 -0.00 38 1 -0.01 -0.08 0.01 0.02 -0.03 0.01 0.03 0.01 0.00 39 1 -0.04 -0.08 0.04 -0.03 -0.03 0.02 0.03 0.01 -0.01 40 6 -0.04 -0.00 0.04 -0.04 0.02 0.00 -0.00 0.00 -0.03 41 1 -0.04 0.02 0.04 -0.04 0.05 -0.00 -0.01 0.01 -0.04 42 1 -0.06 -0.01 0.06 -0.06 0.02 0.01 -0.00 0.00 -0.03 43 6 0.00 -0.01 0.01 0.02 0.03 -0.01 0.02 0.01 -0.02 44 1 0.01 0.02 0.01 0.02 0.06 -0.02 0.01 0.01 -0.03 45 1 0.02 -0.02 -0.01 0.05 0.02 -0.01 0.03 0.01 -0.01 46 6 -0.02 -0.02 0.02 -0.01 0.01 -0.00 0.02 0.01 -0.02 47 1 -0.03 -0.02 0.03 -0.01 0.03 -0.00 0.03 0.02 -0.03 48 6 -0.01 0.03 -0.02 0.03 0.00 -0.04 -0.05 0.03 -0.02 49 1 -0.00 0.03 -0.04 0.04 0.00 -0.06 -0.05 0.03 -0.04 50 1 -0.02 0.05 -0.02 0.01 0.02 -0.04 -0.07 0.05 -0.02 51 6 -0.01 0.01 -0.01 0.03 -0.03 -0.02 -0.03 0.03 0.02 52 1 -0.01 0.01 -0.00 0.03 -0.03 -0.01 -0.04 0.04 0.04 53 6 -0.01 0.03 -0.03 0.03 0.01 -0.05 -0.03 0.02 -0.05 54 6 0.00 0.01 -0.04 0.05 -0.01 -0.06 -0.00 -0.00 -0.06 55 1 0.01 0.01 -0.06 0.06 -0.01 -0.07 -0.01 -0.00 -0.07 56 1 0.00 0.01 -0.04 0.05 -0.01 -0.07 0.01 -0.02 -0.08 57 6 0.00 -0.02 -0.02 0.05 -0.05 -0.03 0.00 0.00 0.01 58 1 -0.00 -0.04 -0.00 0.05 -0.07 -0.01 0.02 -0.00 0.03 59 1 0.01 -0.02 -0.04 0.07 -0.05 -0.04 0.00 0.00 -0.00 60 6 0.00 -0.02 -0.02 0.06 -0.04 -0.04 0.02 -0.01 -0.02 61 1 0.01 -0.04 -0.02 0.07 -0.05 -0.04 0.05 -0.03 -0.03 62 6 -0.01 -0.02 0.01 0.04 -0.04 -0.02 0.03 -0.01 0.00 63 1 -0.01 -0.02 0.01 0.05 -0.04 -0.03 0.05 -0.03 -0.03 64 1 -0.01 -0.03 0.02 0.05 -0.05 -0.00 0.06 -0.02 0.03 65 6 -0.02 0.01 0.02 0.01 -0.02 0.00 -0.03 0.03 0.04 66 1 -0.04 0.03 0.03 -0.01 -0.01 0.01 -0.06 0.05 0.05 67 1 -0.02 -0.01 0.04 0.02 -0.04 0.02 -0.01 0.01 0.08 68 6 -0.02 0.03 -0.00 0.02 0.01 -0.04 -0.03 0.02 -0.03 69 1 -0.03 0.05 0.00 -0.00 0.02 -0.03 -0.06 0.03 -0.03 70 1 -0.02 0.03 -0.01 0.02 0.01 -0.05 -0.02 0.01 -0.06 71 6 -0.02 0.01 0.02 0.02 -0.02 -0.01 -0.01 0.01 0.01 72 1 -0.03 0.01 0.04 0.00 -0.02 0.00 -0.00 0.01 0.02 73 1 -0.04 -0.00 -0.04 0.03 -0.01 -0.05 -0.04 0.02 -0.06 74 6 0.11 0.04 0.00 -0.02 -0.00 -0.02 -0.03 -0.02 0.07 75 6 0.04 0.05 0.06 0.01 -0.01 -0.05 0.04 -0.03 0.01 76 6 -0.00 0.04 0.01 0.00 -0.04 -0.03 0.03 0.06 -0.03 77 6 -0.08 -0.03 -0.09 0.07 0.03 0.06 0.02 0.00 -0.01 78 1 -0.08 0.02 0.14 0.08 -0.00 -0.15 0.01 0.05 -0.01 79 1 0.12 0.12 0.06 -0.11 -0.12 -0.08 0.04 0.12 -0.01 80 1 -0.18 0.03 -0.13 0.17 -0.00 0.07 -0.02 0.07 -0.08 81 1 -0.08 -0.14 -0.15 0.06 0.10 0.11 -0.05 -0.11 -0.00 82 1 0.15 0.08 -0.01 0.02 -0.03 -0.02 -0.02 -0.06 0.07 83 1 0.11 -0.02 -0.03 -0.05 0.04 -0.05 -0.06 0.05 0.06 84 1 0.01 0.12 0.08 0.07 -0.06 -0.02 0.12 -0.12 0.04 85 1 0.00 0.00 0.10 0.03 0.03 -0.13 0.08 0.04 -0.08 86 6 -0.03 0.01 0.02 -0.06 0.03 -0.01 -0.00 -0.03 -0.04 87 6 -0.03 0.00 -0.03 -0.06 0.02 -0.08 0.04 -0.02 0.05 88 1 0.03 -0.02 -0.07 -0.00 -0.02 -0.13 0.01 0.05 0.08 89 1 -0.02 0.00 0.02 -0.06 0.03 -0.03 0.05 -0.04 0.03 90 1 -0.09 0.02 -0.07 -0.13 0.05 -0.13 0.09 -0.05 0.09 91 6 -0.04 0.01 -0.05 -0.06 0.02 -0.08 -0.01 0.00 -0.02 92 1 0.01 -0.01 -0.09 0.00 -0.01 -0.14 -0.04 0.07 0.01 93 1 -0.10 0.03 -0.09 -0.13 0.05 -0.14 0.03 -0.03 0.01 94 1 -0.05 0.01 -0.02 -0.06 0.03 -0.04 -0.04 -0.01 -0.09 95 6 0.05 -0.02 0.08 0.04 -0.01 0.06 -0.07 0.02 -0.09 96 1 0.04 -0.02 0.11 0.04 -0.01 0.11 -0.10 0.01 -0.16 97 1 0.05 -0.03 0.13 0.04 -0.01 0.11 -0.06 -0.01 -0.11 98 1 0.10 -0.04 0.03 0.10 -0.05 0.01 -0.10 0.08 -0.05 99 8 0.01 -0.07 -0.05 0.11 0.05 -0.00 0.00 0.02 0.02 100 6 -0.00 0.00 -0.03 0.13 0.07 -0.00 -0.01 -0.02 0.02 101 1 -0.00 0.02 -0.01 0.09 0.15 0.04 -0.01 -0.05 -0.00 102 6 0.06 -0.10 0.01 0.03 -0.00 0.06 0.01 0.04 -0.02 103 1 0.10 -0.12 0.06 0.03 0.04 0.14 -0.02 0.04 -0.07 104 1 0.04 -0.17 0.00 -0.01 -0.06 0.06 0.04 0.09 -0.02 105 6 0.02 0.01 0.03 0.07 -0.06 0.02 -0.00 -0.00 0.01 106 1 -0.01 0.02 0.05 -0.02 -0.09 0.02 0.02 0.00 -0.00 107 1 0.02 0.01 0.06 0.15 -0.14 0.04 -0.02 0.02 -0.00 108 6 0.08 -0.01 0.02 0.03 -0.03 0.01 -0.01 0.00 0.00 109 1 0.15 -0.00 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.01 110 1 0.06 0.05 0.03 0.01 -0.01 -0.00 0.02 -0.03 0.01 111 1 -0.03 0.03 -0.08 0.21 0.08 -0.06 -0.01 -0.04 0.05 25 26 27 A A A Frequencies -- 121.6308 125.2658 130.4434 Red. masses -- 3.6850 3.8201 3.4761 Frc consts -- 0.0321 0.0353 0.0348 IR Inten -- 1.7772 2.5114 0.1930 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.00 2 1 0.01 0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.06 0.02 3 8 0.02 -0.00 0.03 0.01 -0.01 -0.00 0.01 -0.04 0.01 4 3 -0.01 -0.03 0.05 -0.02 0.02 0.01 -0.00 -0.00 -0.02 5 8 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.03 0.02 -0.05 6 6 0.01 0.01 -0.03 0.01 -0.02 0.01 -0.04 -0.03 -0.02 7 8 -0.11 0.05 -0.12 -0.04 -0.10 0.06 0.08 -0.01 0.05 8 8 -0.06 -0.08 0.08 0.04 -0.03 0.02 -0.00 0.00 -0.02 9 6 -0.10 0.01 -0.10 -0.12 -0.09 -0.13 0.07 0.03 0.04 10 1 -0.13 -0.07 -0.13 -0.03 -0.18 -0.30 0.09 0.06 0.04 11 1 -0.12 0.07 -0.12 -0.30 0.01 -0.17 0.08 0.01 0.04 12 6 -0.07 0.02 -0.07 0.02 -0.07 0.05 0.05 0.00 0.03 13 1 -0.10 -0.07 -0.07 0.10 -0.03 0.02 0.07 0.04 0.03 14 1 -0.07 0.07 -0.08 0.03 -0.08 0.14 0.05 -0.02 0.04 15 6 -0.01 -0.03 0.04 0.04 -0.01 0.01 -0.01 0.00 -0.02 16 1 -0.05 -0.04 -0.01 0.05 -0.02 -0.00 0.01 -0.00 -0.02 17 1 0.04 -0.03 0.09 0.03 0.01 0.01 -0.01 0.01 -0.03 18 6 -0.12 -0.09 0.17 0.09 -0.02 0.02 0.03 0.01 -0.04 19 1 -0.22 -0.20 0.13 0.16 0.03 0.05 0.07 0.04 -0.02 20 1 -0.16 -0.05 0.33 0.12 -0.05 -0.05 0.05 -0.01 -0.10 21 6 0.03 0.04 0.01 0.00 0.02 0.00 0.02 0.06 -0.01 22 6 0.06 0.08 -0.00 0.01 0.04 0.00 0.07 0.20 -0.02 23 6 0.00 0.03 0.00 -0.00 -0.01 -0.00 -0.02 -0.06 0.00 24 1 0.00 0.03 0.00 -0.00 -0.01 0.00 -0.04 -0.08 0.02 25 1 0.00 0.03 0.00 -0.00 -0.01 -0.01 -0.03 -0.07 -0.01 26 6 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.05 -0.02 27 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.04 0.04 28 1 0.02 0.02 -0.01 -0.00 -0.01 0.01 -0.01 -0.05 0.06 29 6 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.04 0.07 30 1 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.07 0.08 31 1 0.02 0.00 -0.01 0.00 0.00 0.01 0.02 -0.02 0.10 32 6 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.05 -0.01 33 1 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.02 -0.03 -0.04 34 1 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.08 -0.01 35 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 36 1 0.01 -0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.04 37 6 0.01 -0.01 0.01 0.00 0.01 -0.00 0.02 0.02 0.02 38 1 0.01 -0.01 -0.00 0.00 0.01 0.00 0.02 0.04 0.04 39 1 0.01 -0.01 0.02 0.00 0.01 -0.01 0.03 0.03 -0.01 40 6 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.03 -0.03 41 1 0.00 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.04 42 1 -0.00 0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 -0.05 43 6 0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.03 44 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.02 45 1 0.02 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.04 46 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 47 1 0.01 -0.00 0.01 0.00 0.01 -0.00 0.02 0.02 -0.01 48 6 0.01 0.02 -0.04 0.01 -0.02 0.00 -0.06 -0.02 0.01 49 1 0.02 0.02 -0.06 0.00 -0.02 0.01 -0.09 -0.01 0.03 50 1 -0.00 0.04 -0.03 0.01 -0.03 -0.00 -0.07 -0.03 0.00 51 6 0.02 -0.01 -0.01 0.01 -0.01 -0.00 -0.04 0.02 0.02 52 1 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.05 0.04 0.03 53 6 0.01 0.01 -0.05 0.01 -0.02 0.00 -0.05 -0.04 -0.01 54 6 0.04 -0.01 -0.06 0.00 -0.02 0.00 -0.05 -0.04 -0.01 55 1 0.05 -0.01 -0.07 -0.00 -0.01 0.01 -0.09 -0.03 -0.01 56 1 0.05 -0.01 -0.07 0.01 -0.02 0.00 -0.04 -0.07 -0.02 57 6 0.05 -0.03 -0.02 0.01 -0.00 -0.00 -0.04 0.04 0.03 58 1 0.05 -0.06 -0.00 0.01 0.01 -0.00 -0.02 0.08 0.03 59 1 0.06 -0.04 -0.04 0.00 -0.00 0.01 -0.08 0.05 0.04 60 6 0.05 -0.03 -0.03 0.01 -0.00 -0.00 -0.02 0.00 0.00 61 1 0.07 -0.04 -0.04 0.00 0.00 0.00 -0.02 0.01 0.00 62 6 0.05 -0.03 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 63 1 0.05 -0.04 -0.03 0.02 -0.01 -0.01 0.04 -0.03 -0.03 64 1 0.06 -0.04 0.01 0.02 0.00 -0.01 0.05 0.02 0.01 65 6 0.01 -0.01 0.02 0.02 -0.01 -0.01 -0.00 0.02 0.01 66 1 -0.02 0.01 0.02 0.03 -0.02 -0.02 -0.00 0.01 0.00 67 1 0.01 -0.03 0.04 0.02 -0.00 -0.02 0.01 0.04 0.01 68 6 0.01 0.01 -0.04 0.02 -0.02 -0.01 -0.02 -0.04 -0.02 69 1 -0.01 0.03 -0.03 0.02 -0.03 -0.01 -0.02 -0.05 -0.03 70 1 0.01 0.02 -0.05 0.02 -0.03 -0.01 -0.01 -0.06 -0.04 71 6 0.02 -0.01 -0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.01 72 1 0.01 -0.01 0.01 0.02 -0.01 -0.02 0.04 -0.01 -0.02 73 1 0.03 -0.00 -0.04 0.02 -0.02 0.01 -0.08 -0.07 -0.02 74 6 0.05 0.01 -0.02 0.03 -0.01 0.05 -0.02 -0.01 -0.01 75 6 0.03 -0.01 0.10 0.02 -0.01 0.06 -0.03 -0.00 -0.01 76 6 -0.02 -0.01 -0.01 -0.06 -0.11 -0.03 0.02 0.04 0.00 77 6 0.01 0.03 0.02 -0.06 -0.10 -0.04 0.01 0.01 -0.00 78 1 -0.01 -0.09 0.01 -0.09 -0.18 0.04 0.02 0.08 -0.01 79 1 0.01 0.05 0.02 0.02 -0.05 0.01 0.00 0.02 -0.01 80 1 0.06 -0.04 0.09 -0.07 -0.03 -0.12 -0.01 0.03 -0.02 81 1 0.04 0.13 0.05 -0.10 -0.19 -0.05 -0.01 -0.03 -0.01 82 1 0.14 0.07 -0.04 0.01 0.01 0.05 -0.03 -0.01 -0.01 83 1 -0.00 -0.02 -0.12 0.04 -0.02 0.06 -0.01 -0.02 -0.00 84 1 0.11 0.03 0.20 -0.03 0.02 0.03 -0.08 0.02 -0.04 85 1 0.02 -0.01 0.05 0.01 -0.02 0.12 -0.05 -0.02 0.03 86 6 0.03 0.03 0.01 0.00 0.02 0.00 0.03 0.09 -0.02 87 6 -0.03 0.02 -0.05 -0.02 0.01 -0.03 -0.12 0.06 -0.18 88 1 -0.07 -0.05 -0.04 -0.03 -0.02 -0.04 -0.18 -0.10 -0.18 89 1 -0.05 0.05 -0.12 -0.03 0.03 -0.05 -0.17 0.14 -0.29 90 1 -0.01 0.04 -0.05 -0.03 0.02 -0.04 -0.11 0.13 -0.21 91 6 0.07 -0.01 0.09 0.01 -0.00 0.02 0.10 -0.01 0.13 92 1 0.02 -0.09 0.11 0.01 -0.03 0.02 0.03 -0.18 0.13 93 1 0.09 0.01 0.10 0.01 0.01 0.01 0.11 0.05 0.11 94 1 0.12 -0.00 0.15 0.03 0.00 0.05 0.20 0.01 0.26 95 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.01 96 1 0.06 0.02 0.05 0.03 0.01 0.04 0.13 0.05 0.12 97 1 -0.01 0.04 -0.05 0.00 0.02 0.00 -0.03 0.11 -0.09 98 1 -0.03 -0.06 0.02 0.00 -0.03 0.01 -0.04 -0.13 0.01 99 8 -0.03 -0.02 0.03 0.04 0.18 -0.04 -0.00 -0.01 0.01 100 6 -0.04 -0.07 0.02 0.03 0.18 -0.03 -0.00 -0.02 0.01 101 1 -0.02 -0.12 -0.01 -0.02 0.27 0.00 0.01 -0.03 0.00 102 6 -0.00 0.03 -0.04 -0.06 0.14 0.01 0.00 -0.01 0.01 103 1 -0.02 0.01 -0.13 -0.11 0.21 0.05 0.01 -0.02 0.00 104 1 0.05 0.11 -0.04 -0.06 0.12 0.00 -0.00 -0.01 0.01 105 6 -0.01 -0.01 -0.01 -0.03 0.04 -0.01 0.01 -0.00 0.00 106 1 0.04 0.00 -0.03 -0.12 0.02 0.01 0.02 -0.00 -0.00 107 1 -0.06 0.04 -0.03 0.05 -0.05 -0.01 -0.00 0.01 -0.00 108 6 -0.01 -0.00 -0.01 -0.09 0.05 0.00 0.01 -0.00 0.00 109 1 -0.05 -0.01 0.00 -0.16 0.05 0.01 0.01 -0.00 -0.00 110 1 0.02 -0.04 -0.00 -0.07 0.01 -0.01 0.00 0.00 -0.00 111 1 -0.06 -0.09 0.08 0.12 0.19 -0.08 -0.01 -0.02 0.02 28 29 30 A A A Frequencies -- 133.8729 136.8845 142.7159 Red. masses -- 3.3710 3.3296 3.2092 Frc consts -- 0.0356 0.0368 0.0385 IR Inten -- 0.3091 0.4555 4.9479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 -0.00 -0.01 -0.05 0.00 0.01 2 1 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.05 -0.01 3 8 0.01 0.01 -0.04 0.03 0.02 -0.03 -0.05 -0.02 0.04 4 3 0.01 -0.01 0.01 0.01 0.05 0.04 -0.01 0.02 0.04 5 8 -0.02 0.02 -0.02 -0.02 -0.00 0.00 0.02 -0.04 0.03 6 6 -0.02 -0.00 -0.01 -0.01 -0.03 -0.00 0.02 0.01 0.01 7 8 0.04 0.00 0.03 -0.05 0.03 -0.07 -0.04 0.02 -0.04 8 8 -0.01 -0.08 -0.08 0.05 0.10 0.05 -0.01 0.04 0.00 9 6 0.01 0.02 -0.02 -0.06 0.02 -0.10 -0.05 0.01 -0.06 10 1 0.05 0.01 -0.07 -0.06 -0.05 -0.16 -0.05 -0.03 -0.11 11 1 -0.03 0.05 -0.03 -0.11 0.08 -0.13 -0.09 0.06 -0.08 12 6 0.05 0.00 0.03 -0.02 0.00 -0.02 -0.01 0.00 -0.01 13 1 0.08 0.03 0.02 -0.01 -0.05 -0.04 -0.01 -0.03 -0.02 14 1 0.05 -0.01 0.07 -0.01 0.02 -0.01 -0.01 0.01 0.00 15 6 0.03 0.02 -0.15 -0.02 -0.01 0.13 0.04 0.03 0.00 16 1 0.04 -0.01 -0.25 -0.01 0.03 0.24 0.08 0.02 -0.00 17 1 0.06 0.08 -0.13 -0.06 -0.07 0.09 0.05 0.07 0.01 18 6 -0.02 -0.07 0.02 0.05 0.09 -0.06 0.12 0.07 -0.10 19 1 -0.01 -0.14 0.05 0.06 0.17 -0.07 0.25 0.22 -0.05 20 1 -0.02 -0.07 0.06 0.05 0.09 -0.13 0.19 -0.02 -0.28 21 6 -0.02 -0.01 0.02 -0.01 0.01 0.02 -0.02 0.01 -0.03 22 6 -0.08 -0.02 0.06 -0.08 0.03 0.07 0.04 -0.01 -0.07 23 6 0.02 -0.02 0.00 0.03 -0.02 -0.01 -0.07 0.02 0.00 24 1 0.03 -0.02 -0.01 0.05 -0.02 -0.02 -0.10 0.01 0.02 25 1 0.02 -0.03 0.01 0.04 -0.04 0.01 -0.08 0.05 -0.03 26 6 0.03 -0.01 -0.01 0.04 -0.01 -0.03 -0.08 0.01 0.02 27 6 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 28 1 -0.02 -0.02 0.01 -0.02 -0.01 0.02 0.02 0.01 -0.01 29 6 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.01 -0.05 0.04 30 1 -0.00 0.02 -0.02 -0.00 0.04 -0.02 -0.01 -0.08 0.06 31 1 -0.03 0.01 -0.01 -0.03 0.04 -0.02 0.06 -0.06 0.05 32 6 0.02 0.00 -0.02 0.04 0.02 -0.05 -0.07 -0.04 0.05 33 1 0.03 0.01 -0.03 0.05 0.03 -0.07 -0.09 -0.05 0.07 34 1 0.03 0.00 -0.03 0.05 0.01 -0.05 -0.09 -0.04 0.06 35 6 0.00 0.02 -0.02 0.01 0.04 -0.03 -0.02 -0.06 0.05 36 1 -0.00 0.03 -0.03 0.01 0.07 -0.05 -0.01 -0.09 0.07 37 6 -0.01 0.02 -0.01 -0.00 0.05 -0.03 0.00 -0.06 0.04 38 1 -0.02 0.03 -0.01 -0.03 0.07 -0.01 0.04 -0.08 0.02 39 1 0.00 0.03 -0.02 0.01 0.07 -0.05 -0.02 -0.07 0.06 40 6 0.02 -0.02 -0.00 0.04 -0.01 -0.02 -0.07 0.02 0.01 41 1 0.02 -0.03 0.01 0.04 -0.04 -0.02 -0.07 0.06 -0.00 42 1 0.03 -0.01 -0.01 0.06 0.00 -0.04 -0.10 0.01 0.02 43 6 -0.02 -0.02 0.01 -0.02 -0.01 0.01 0.03 0.02 -0.02 44 1 -0.02 -0.04 0.03 -0.02 -0.04 0.03 0.03 0.08 -0.06 45 1 -0.04 -0.01 0.02 -0.06 0.01 0.02 0.10 0.01 -0.02 46 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 47 1 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.01 -0.01 48 6 -0.03 0.00 0.00 -0.03 -0.03 0.00 0.04 0.01 -0.01 49 1 -0.04 0.00 0.01 -0.05 -0.03 0.02 0.06 0.01 -0.01 50 1 -0.04 -0.00 0.00 -0.03 -0.04 -0.00 0.05 0.02 -0.00 51 6 -0.02 0.01 0.01 -0.01 0.00 0.01 0.03 -0.02 -0.01 52 1 -0.03 0.02 0.02 -0.02 0.02 0.02 0.03 -0.03 -0.02 53 6 -0.02 -0.01 -0.01 -0.02 -0.05 -0.01 0.03 0.03 0.01 54 6 -0.02 -0.01 -0.00 -0.02 -0.04 -0.01 0.03 0.03 0.01 55 1 -0.04 -0.01 -0.00 -0.05 -0.04 -0.00 0.06 0.02 0.00 56 1 -0.02 -0.02 -0.01 -0.01 -0.07 -0.02 0.03 0.04 0.01 57 6 -0.02 0.02 0.01 -0.01 0.02 0.01 0.03 -0.03 -0.02 58 1 -0.01 0.03 0.02 0.00 0.05 0.01 0.01 -0.06 -0.02 59 1 -0.04 0.02 0.02 -0.04 0.02 0.03 0.06 -0.03 -0.03 60 6 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 61 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 62 6 0.01 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.00 0.01 63 1 0.01 -0.01 -0.01 0.06 -0.03 -0.04 -0.03 0.02 0.02 64 1 0.02 0.01 0.01 0.06 0.01 -0.01 -0.04 -0.02 -0.00 65 6 -0.01 0.01 0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.00 66 1 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.00 67 1 -0.00 0.02 0.02 0.03 0.02 -0.01 -0.01 -0.03 -0.01 68 6 -0.01 -0.01 -0.01 0.01 -0.05 -0.03 0.01 0.03 0.02 69 1 -0.02 -0.01 -0.01 0.00 -0.06 -0.03 0.02 0.04 0.02 70 1 -0.01 -0.02 -0.02 0.02 -0.07 -0.04 0.00 0.04 0.03 71 6 -0.00 0.00 -0.00 0.03 -0.02 -0.02 -0.01 0.01 0.01 72 1 0.01 -0.00 -0.00 0.05 -0.03 -0.03 -0.03 0.01 0.01 73 1 -0.03 -0.02 -0.01 -0.02 -0.05 -0.01 0.05 0.04 0.02 74 6 0.04 0.05 -0.13 -0.05 -0.05 0.14 0.01 -0.01 -0.00 75 6 -0.03 0.03 0.04 0.03 -0.03 -0.06 -0.03 0.01 -0.04 76 6 0.01 0.03 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 77 6 -0.00 0.01 -0.00 0.01 0.01 0.02 -0.00 0.01 0.02 78 1 -0.00 0.02 0.01 -0.01 -0.06 0.01 -0.01 -0.04 0.01 79 1 0.02 0.04 0.01 0.02 0.06 0.02 0.00 0.04 0.02 80 1 -0.02 0.03 -0.02 0.03 -0.02 0.05 0.02 -0.01 0.04 81 1 -0.02 -0.03 -0.00 0.01 0.06 0.03 0.00 0.04 0.03 82 1 0.10 0.16 -0.16 -0.14 -0.17 0.18 0.01 -0.03 0.00 83 1 0.02 -0.04 -0.21 -0.01 0.04 0.25 0.03 -0.03 0.01 84 1 -0.05 0.16 0.08 0.03 -0.17 -0.12 -0.13 0.05 -0.11 85 1 -0.06 -0.02 0.12 0.07 0.03 -0.12 -0.06 -0.04 0.05 86 6 -0.04 -0.01 0.03 -0.03 0.01 0.04 0.01 -0.00 -0.05 87 6 -0.01 -0.00 0.02 -0.03 0.01 -0.01 -0.00 -0.00 -0.03 88 1 0.06 0.01 -0.02 0.04 -0.01 -0.07 -0.05 0.01 0.01 89 1 0.01 -0.02 0.08 -0.03 0.01 0.05 -0.01 0.00 -0.08 90 1 -0.06 0.00 -0.01 -0.11 0.03 -0.06 0.05 -0.01 0.01 91 6 -0.06 0.02 -0.06 -0.04 0.02 -0.04 0.02 -0.01 0.01 92 1 0.01 0.03 -0.10 0.02 -0.00 -0.10 -0.03 0.01 0.05 93 1 -0.11 0.03 -0.10 -0.11 0.04 -0.09 0.07 -0.03 0.04 94 1 -0.09 0.01 -0.05 -0.05 0.02 -0.01 0.03 -0.01 -0.02 95 6 0.04 -0.02 0.08 0.06 -0.02 0.10 -0.07 0.02 -0.11 96 1 0.01 -0.02 0.09 0.06 -0.02 0.15 -0.06 0.02 -0.15 97 1 0.06 -0.04 0.14 0.07 -0.02 0.17 -0.08 0.03 -0.17 98 1 0.11 -0.01 0.03 0.13 -0.05 0.05 -0.13 0.04 -0.06 99 8 0.04 0.05 0.15 -0.01 -0.03 0.07 0.03 0.00 0.11 100 6 0.06 -0.10 0.11 -0.00 -0.10 0.05 0.05 -0.10 0.09 101 1 0.07 -0.17 0.06 0.02 -0.16 0.02 0.07 -0.17 0.04 102 6 0.01 0.15 -0.01 0.01 0.02 -0.02 0.03 0.08 -0.01 103 1 -0.07 0.14 -0.18 -0.00 -0.00 -0.11 -0.02 0.06 -0.13 104 1 0.08 0.32 0.01 0.05 0.11 -0.01 0.08 0.20 0.01 105 6 0.04 -0.06 -0.00 0.02 -0.03 -0.00 0.05 -0.05 0.00 106 1 0.12 -0.08 -0.05 0.08 -0.03 -0.03 0.12 -0.06 -0.04 107 1 0.01 -0.03 -0.03 -0.03 0.01 -0.02 0.01 -0.01 -0.02 108 6 -0.03 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 109 1 -0.17 -0.02 -0.00 -0.03 -0.02 -0.00 -0.07 -0.02 -0.01 110 1 0.02 -0.09 0.00 0.02 -0.04 -0.00 0.03 -0.06 -0.00 111 1 0.08 -0.15 0.23 -0.02 -0.12 0.12 0.05 -0.14 0.17 31 32 33 A A A Frequencies -- 150.1606 163.1300 167.6267 Red. masses -- 3.2712 3.8750 3.0737 Frc consts -- 0.0435 0.0608 0.0509 IR Inten -- 3.2956 3.0210 6.4010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.03 0.07 0.05 -0.02 -0.01 -0.00 2 1 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 3 8 -0.01 0.01 0.02 -0.02 0.04 0.04 -0.02 0.01 0.00 4 3 0.04 0.02 -0.01 -0.01 -0.01 -0.01 0.04 0.01 -0.03 5 8 -0.01 -0.02 -0.01 -0.04 -0.04 0.00 0.02 0.02 -0.06 6 6 -0.01 -0.01 -0.01 -0.03 -0.06 -0.01 0.00 0.01 -0.00 7 8 0.08 -0.08 -0.14 0.01 0.01 0.04 -0.03 0.02 0.05 8 8 0.05 0.05 0.01 0.07 0.01 -0.06 0.23 0.06 -0.13 9 6 0.16 -0.02 0.10 -0.01 0.01 -0.01 -0.06 -0.00 -0.04 10 1 0.08 0.10 0.30 0.02 -0.00 -0.05 -0.03 -0.05 -0.12 11 1 0.40 -0.10 0.14 -0.05 0.02 -0.02 -0.16 0.04 -0.06 12 6 -0.07 -0.13 -0.13 0.03 0.02 0.03 0.03 0.04 0.05 13 1 -0.14 -0.14 -0.10 0.06 0.04 0.02 0.06 0.05 0.03 14 1 -0.08 -0.20 -0.24 0.03 0.03 0.06 0.03 0.07 0.09 15 6 -0.01 0.00 0.05 0.02 0.01 -0.05 0.03 0.01 -0.06 16 1 -0.02 0.02 0.10 0.03 0.01 -0.04 0.06 0.03 0.01 17 1 -0.03 -0.04 0.02 -0.01 0.01 -0.08 -0.08 -0.02 -0.18 18 6 -0.09 0.02 0.04 -0.01 -0.01 -0.00 -0.13 -0.01 0.05 19 1 -0.20 -0.08 -0.01 -0.03 -0.07 -0.00 -0.33 -0.32 -0.01 20 1 -0.16 0.11 0.16 -0.04 0.04 0.03 -0.30 0.21 0.30 21 6 -0.01 0.01 -0.00 -0.01 0.02 0.03 -0.02 0.00 -0.01 22 6 -0.00 0.00 -0.01 0.03 -0.02 -0.00 0.00 0.01 -0.02 23 6 -0.02 0.02 -0.00 -0.03 0.14 0.00 -0.02 -0.03 0.01 24 1 -0.03 0.02 0.00 -0.03 0.18 0.00 -0.03 -0.04 0.01 25 1 -0.02 0.02 -0.01 -0.03 0.19 -0.01 -0.02 -0.03 -0.00 26 6 -0.02 0.01 0.01 -0.04 0.10 0.06 -0.02 -0.02 -0.00 27 6 -0.00 0.01 -0.00 0.01 0.10 -0.06 -0.01 -0.03 0.02 28 1 0.01 0.01 -0.01 0.03 0.12 -0.10 -0.00 -0.03 0.02 29 6 0.00 -0.00 0.01 0.01 0.06 -0.06 -0.01 -0.04 0.03 30 1 -0.00 -0.01 0.01 0.02 0.11 -0.07 -0.01 -0.06 0.04 31 1 0.02 -0.01 0.01 0.01 0.01 -0.11 0.01 -0.03 0.05 32 6 -0.02 -0.00 0.01 -0.04 0.08 0.09 -0.02 -0.03 0.01 33 1 -0.02 -0.01 0.02 -0.04 0.04 0.15 -0.03 -0.03 0.00 34 1 -0.03 -0.00 0.02 -0.06 0.13 0.09 -0.02 -0.05 0.01 35 6 -0.00 -0.01 0.01 -0.01 0.01 0.02 -0.01 -0.03 0.02 36 1 -0.00 -0.02 0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.02 37 6 0.00 -0.01 0.01 -0.01 -0.06 0.03 -0.01 -0.01 0.01 38 1 0.01 -0.02 0.00 0.03 -0.13 -0.03 0.00 -0.01 0.02 39 1 -0.01 -0.02 0.02 -0.04 -0.11 0.11 -0.01 -0.01 0.01 40 6 -0.02 0.01 0.00 -0.05 0.09 0.07 -0.02 -0.02 -0.00 41 1 -0.02 0.03 0.00 -0.05 0.14 0.08 -0.02 -0.01 -0.00 42 1 -0.03 0.01 0.01 -0.10 0.05 0.12 -0.02 -0.01 -0.01 43 6 0.01 0.01 -0.01 0.03 0.07 -0.07 -0.00 -0.01 0.02 44 1 0.01 0.03 -0.02 0.02 0.13 -0.10 -0.00 -0.01 0.01 45 1 0.03 0.01 -0.02 0.08 0.03 -0.10 0.01 -0.01 0.02 46 6 -0.00 0.01 -0.00 -0.01 0.02 0.01 -0.01 -0.01 0.01 47 1 0.00 0.01 -0.00 -0.01 -0.01 0.02 -0.00 0.00 0.00 48 6 -0.00 -0.01 -0.00 -0.06 -0.10 0.01 0.04 0.00 0.01 49 1 -0.01 -0.01 0.00 -0.11 -0.09 0.06 0.05 0.00 0.01 50 1 -0.00 -0.01 -0.00 -0.07 -0.14 -0.01 0.05 0.00 0.01 51 6 0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.02 -0.01 -0.01 52 1 -0.00 -0.00 -0.00 -0.04 0.02 0.03 0.03 -0.02 -0.03 53 6 -0.00 -0.01 -0.00 -0.05 -0.12 -0.02 0.03 0.02 0.03 54 6 -0.00 -0.01 -0.00 -0.06 -0.12 -0.02 0.02 0.02 0.03 55 1 -0.01 -0.01 -0.00 -0.14 -0.11 -0.01 0.04 0.02 0.04 56 1 -0.00 -0.01 -0.00 -0.04 -0.19 -0.03 0.01 0.05 0.04 57 6 0.00 -0.00 -0.00 -0.04 0.04 0.03 0.01 -0.01 -0.01 58 1 0.00 0.00 -0.00 0.01 0.13 0.03 -0.01 -0.03 -0.02 59 1 -0.00 -0.00 0.00 -0.12 0.05 0.08 0.02 -0.01 -0.02 60 6 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 0.01 0.01 61 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.01 0.01 62 6 0.01 -0.01 -0.01 0.10 -0.05 -0.05 -0.04 0.02 0.01 63 1 0.01 -0.01 -0.01 0.14 -0.10 -0.10 -0.06 0.04 0.04 64 1 0.01 -0.00 -0.00 0.16 0.02 -0.02 -0.07 -0.00 -0.02 65 6 0.01 -0.00 -0.00 0.06 -0.03 -0.04 0.01 -0.01 -0.02 66 1 0.01 -0.01 -0.01 0.07 -0.05 -0.05 0.03 -0.02 -0.02 67 1 0.01 -0.00 -0.01 0.08 0.03 -0.05 -0.01 -0.01 -0.04 68 6 0.00 -0.01 -0.01 0.02 -0.13 -0.06 0.02 0.02 0.04 69 1 0.00 -0.01 -0.01 0.02 -0.17 -0.07 0.04 0.02 0.04 70 1 0.01 -0.01 -0.01 0.04 -0.17 -0.09 0.00 0.02 0.06 71 6 0.01 -0.01 -0.01 0.08 -0.07 -0.06 -0.01 0.01 0.01 72 1 0.01 -0.01 -0.01 0.12 -0.08 -0.08 -0.02 0.01 0.01 73 1 -0.01 -0.00 -0.00 -0.03 -0.04 -0.01 -0.04 0.01 0.00 74 6 -0.02 -0.01 0.05 -0.00 0.01 -0.01 -0.05 0.00 0.08 75 6 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.03 -0.01 -0.01 76 6 0.02 0.01 0.04 0.01 0.01 -0.01 -0.00 -0.02 -0.01 77 6 -0.07 -0.08 -0.04 0.01 0.01 0.00 0.02 0.02 0.00 78 1 -0.02 0.13 0.05 0.01 -0.00 -0.01 0.00 -0.06 -0.00 79 1 0.01 -0.03 0.02 0.01 0.01 -0.00 0.02 0.00 -0.00 80 1 -0.17 -0.09 0.00 0.02 0.03 -0.02 0.05 0.04 -0.02 81 1 -0.02 -0.08 -0.09 0.00 -0.01 0.00 0.00 0.01 0.01 82 1 -0.05 -0.06 0.07 -0.03 0.02 -0.00 -0.20 -0.04 0.11 83 1 -0.01 0.02 0.09 0.01 -0.00 0.02 0.02 0.05 0.22 84 1 0.09 -0.10 0.01 -0.00 0.01 0.00 0.16 -0.15 0.03 85 1 0.04 0.03 -0.11 -0.00 0.01 0.00 0.10 0.09 -0.15 86 6 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.01 -0.02 87 6 -0.01 0.00 -0.01 0.03 -0.01 0.04 -0.01 0.01 -0.03 88 1 -0.01 0.00 -0.01 0.02 0.02 0.06 -0.03 -0.01 -0.02 89 1 -0.01 0.00 -0.01 0.04 -0.02 0.03 -0.02 0.01 -0.04 90 1 -0.01 0.00 -0.01 0.06 -0.02 0.06 -0.01 0.01 -0.03 91 6 -0.00 0.00 -0.01 0.02 -0.01 0.03 0.00 0.00 -0.01 92 1 -0.01 0.00 -0.01 -0.00 0.01 0.05 -0.01 -0.00 -0.00 93 1 -0.00 0.00 -0.01 0.05 -0.03 0.05 0.01 -0.00 -0.01 94 1 -0.00 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.01 95 6 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.04 96 1 -0.01 0.00 -0.02 -0.01 -0.00 -0.04 -0.01 0.01 -0.04 97 1 -0.01 0.01 -0.02 -0.01 -0.00 -0.03 -0.03 0.02 -0.06 98 1 -0.01 0.01 -0.01 -0.02 0.02 -0.00 -0.04 0.01 -0.02 99 8 0.04 0.09 0.05 -0.00 -0.02 -0.01 -0.00 -0.01 0.02 100 6 0.04 0.02 0.04 -0.00 -0.01 -0.00 0.01 -0.02 0.02 101 1 0.02 0.03 0.02 -0.00 -0.02 -0.01 0.01 -0.03 0.01 102 6 -0.02 0.13 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 103 1 -0.07 0.15 -0.07 0.02 -0.02 0.01 0.00 -0.01 -0.01 104 1 0.02 0.20 0.00 0.00 -0.03 0.00 0.00 0.01 0.01 105 6 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 106 1 0.00 -0.04 -0.02 0.01 0.01 0.00 0.02 -0.01 -0.01 107 1 0.03 -0.04 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 108 6 -0.05 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 109 1 -0.13 0.01 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 110 1 -0.01 -0.03 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 111 1 0.09 0.00 0.07 -0.02 -0.01 -0.00 0.00 -0.02 0.03 34 35 36 A A A Frequencies -- 190.4481 199.3161 233.4951 Red. masses -- 4.6869 3.4330 1.0142 Frc consts -- 0.1002 0.0804 0.0326 IR Inten -- 5.4991 2.8075 0.0241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 2 1 -0.06 0.01 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 3 8 -0.01 0.04 0.02 -0.04 0.03 -0.11 0.00 -0.00 0.00 4 3 -0.01 0.00 0.05 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 5 8 -0.06 -0.17 0.30 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 6 6 0.02 -0.02 0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 8 0.10 0.02 -0.08 -0.02 0.00 0.02 0.00 0.00 -0.00 9 6 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.04 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.02 0.01 -0.06 -0.00 -0.00 0.02 -0.00 -0.00 0.00 16 1 0.04 0.01 -0.04 -0.00 -0.00 0.01 -0.00 0.00 0.00 17 1 -0.03 0.01 -0.11 0.00 0.00 0.02 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.02 -0.06 -0.03 0.01 0.03 -0.00 0.00 -0.00 0.00 20 1 -0.04 0.06 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 21 6 0.00 -0.01 0.00 -0.09 -0.03 0.00 -0.00 -0.00 0.00 22 6 0.00 0.01 0.01 -0.00 0.02 -0.06 -0.00 -0.00 0.00 23 6 0.02 -0.01 0.01 0.13 0.02 0.09 -0.00 0.00 -0.00 24 1 0.03 -0.01 0.00 0.23 0.05 0.02 -0.00 0.00 -0.00 25 1 0.02 -0.02 0.02 0.16 0.03 0.20 -0.00 0.00 -0.00 26 6 0.01 -0.01 0.01 0.09 0.02 0.08 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.01 0.02 -0.00 0.02 -0.00 0.00 -0.00 28 1 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.01 0.06 -0.09 0.00 0.00 -0.00 30 1 -0.00 0.00 -0.00 0.05 0.19 -0.16 -0.00 0.00 -0.00 31 1 -0.01 -0.00 -0.00 -0.12 0.01 -0.19 0.00 0.00 -0.00 32 6 0.01 -0.01 0.00 0.10 0.06 0.09 -0.00 0.00 -0.00 33 1 0.01 -0.00 -0.01 0.16 0.05 0.14 -0.00 0.00 -0.00 34 1 0.02 -0.01 -0.00 0.08 0.16 0.08 -0.00 -0.00 -0.00 35 6 0.00 -0.00 0.00 0.02 0.02 0.01 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.01 0.04 -0.03 -0.00 0.00 -0.00 37 6 0.00 -0.00 0.01 -0.02 -0.07 0.05 0.00 0.00 -0.00 38 1 -0.01 -0.00 0.01 -0.04 -0.12 -0.01 0.00 0.00 -0.00 39 1 0.01 -0.00 0.00 -0.02 -0.10 0.10 0.00 0.00 -0.00 40 6 0.01 -0.02 0.01 0.07 -0.04 0.11 -0.00 0.00 -0.00 41 1 0.01 -0.03 0.01 0.08 -0.08 0.15 -0.00 0.00 -0.00 42 1 0.03 -0.02 0.01 0.10 -0.06 0.15 -0.00 0.00 -0.00 43 6 -0.01 -0.02 0.02 -0.06 -0.10 0.09 0.00 0.00 -0.00 44 1 -0.01 -0.04 0.03 -0.04 -0.19 0.17 0.00 0.00 -0.00 45 1 -0.03 -0.02 0.02 -0.19 -0.09 0.07 0.00 0.00 -0.00 46 6 0.00 -0.02 0.01 -0.01 -0.08 0.08 0.00 0.00 -0.00 47 1 0.00 -0.02 0.01 -0.03 -0.12 0.10 0.00 0.00 -0.00 48 6 -0.06 0.10 -0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 49 1 -0.07 0.10 -0.17 -0.00 -0.00 0.01 -0.00 0.00 -0.00 50 1 -0.10 0.18 -0.06 0.00 -0.01 -0.00 0.00 0.00 0.00 51 6 -0.04 0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 1 -0.06 0.04 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 53 6 -0.04 0.06 -0.10 -0.00 -0.00 0.00 0.00 -0.00 -0.00 54 6 0.01 0.02 -0.12 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 0.02 0.02 -0.17 0.02 0.00 0.01 -0.00 -0.00 -0.00 56 1 0.03 0.01 -0.17 -0.00 0.02 0.00 -0.00 -0.00 -0.00 57 6 0.04 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 58 1 0.04 -0.10 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 59 1 0.09 -0.05 -0.05 -0.00 0.00 -0.01 0.00 -0.00 -0.00 60 6 0.06 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 61 1 0.11 -0.06 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 62 6 0.09 -0.03 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 63 1 0.14 -0.08 -0.10 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 64 1 0.16 -0.03 0.07 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 65 6 -0.09 0.04 0.12 0.00 0.00 -0.00 -0.00 -0.00 -0.00 66 1 -0.23 0.14 0.17 0.01 0.00 -0.00 -0.00 -0.00 -0.00 67 1 -0.05 -0.05 0.27 0.00 0.01 -0.01 0.00 0.00 -0.00 68 6 -0.08 0.07 -0.12 0.00 -0.00 0.00 0.00 -0.00 -0.00 69 1 -0.20 0.07 -0.12 0.00 0.00 0.01 0.00 -0.00 -0.00 70 1 -0.05 0.11 -0.21 0.00 -0.01 0.01 0.00 -0.00 0.00 71 6 -0.03 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 72 1 -0.04 0.02 0.03 0.00 -0.00 0.01 -0.00 -0.00 -0.00 73 1 0.26 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 74 6 -0.02 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 75 6 0.00 0.00 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 76 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 77 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 78 1 -0.01 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 79 1 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 80 1 -0.02 0.02 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 81 1 -0.01 -0.04 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 82 1 -0.09 -0.01 0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 83 1 0.01 0.01 0.08 -0.00 0.00 0.01 -0.00 -0.00 -0.00 84 1 0.01 -0.03 -0.04 0.01 -0.02 -0.01 -0.00 0.00 0.00 85 1 0.02 0.02 -0.04 0.01 0.00 -0.01 -0.00 -0.00 0.00 86 6 0.00 0.01 0.01 -0.02 0.02 -0.07 -0.00 -0.00 0.00 87 6 -0.00 0.00 -0.00 -0.06 0.02 -0.12 -0.01 -0.00 0.01 88 1 0.00 -0.00 -0.01 -0.10 -0.04 -0.10 -0.29 -0.02 0.20 89 1 -0.01 0.01 -0.00 -0.08 0.04 -0.18 -0.04 -0.02 -0.32 90 1 -0.01 0.01 -0.01 -0.03 0.04 -0.11 0.28 0.04 0.15 91 6 0.01 0.00 0.01 -0.01 0.01 -0.05 0.00 -0.01 -0.01 92 1 0.01 -0.01 0.01 -0.03 0.01 -0.05 0.13 -0.29 -0.16 93 1 0.01 0.01 0.01 -0.01 0.01 -0.05 -0.15 0.23 -0.19 94 1 0.01 0.00 0.03 -0.01 0.02 -0.06 0.04 0.02 0.33 95 6 0.01 0.00 0.02 -0.08 0.04 -0.12 0.01 0.01 -0.00 96 1 0.02 0.00 0.03 -0.06 0.04 -0.15 -0.28 -0.04 -0.15 97 1 0.01 0.01 0.02 -0.10 0.06 -0.19 0.14 -0.22 0.18 98 1 0.02 -0.01 0.01 -0.15 0.04 -0.07 0.16 0.31 -0.03 99 8 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 100 6 -0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 101 1 -0.01 0.02 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 102 6 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 103 1 0.01 -0.01 0.01 -0.00 0.01 -0.02 -0.00 0.00 0.00 104 1 -0.00 -0.03 -0.00 0.02 0.03 -0.00 -0.00 0.00 0.00 105 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 106 1 -0.01 0.01 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 107 1 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 108 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 109 1 0.01 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 110 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 111 1 -0.00 0.02 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 244.9461 255.0523 266.5590 Red. masses -- 4.7024 4.7157 5.2005 Frc consts -- 0.1662 0.1807 0.2177 IR Inten -- 3.2288 7.8526 7.6373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.06 0.12 -0.05 -0.03 0.06 -0.04 -0.04 2 1 -0.02 0.06 0.14 0.04 -0.01 -0.16 0.26 0.05 0.04 3 8 -0.00 0.23 0.17 0.17 -0.14 0.20 0.07 -0.23 -0.17 4 3 0.05 0.17 0.10 0.09 0.02 0.06 -0.00 0.00 0.01 5 8 0.00 0.17 0.08 0.01 -0.05 -0.00 0.09 0.30 0.15 6 6 0.01 0.04 0.04 0.01 0.02 -0.02 0.11 0.08 0.07 7 8 -0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.04 0.02 -0.05 8 8 0.02 -0.01 -0.02 0.01 -0.00 -0.01 -0.03 -0.02 0.01 9 6 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.03 10 1 -0.02 -0.00 0.04 -0.00 -0.01 -0.02 -0.06 0.00 0.09 11 1 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.05 -0.03 0.04 12 6 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 13 1 0.03 -0.02 -0.02 -0.02 0.00 0.00 0.12 -0.03 -0.04 14 1 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.03 -0.01 0.10 15 6 -0.02 -0.03 0.01 -0.01 -0.01 -0.00 0.03 0.03 -0.04 16 1 -0.10 0.00 0.05 -0.02 0.00 0.02 0.14 -0.02 -0.12 17 1 -0.01 -0.12 0.02 -0.01 -0.04 -0.00 0.02 0.18 -0.06 18 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.02 -0.01 0.01 19 1 0.03 -0.02 0.03 0.01 -0.01 0.01 -0.05 -0.02 -0.02 20 1 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.05 21 6 0.02 0.14 0.01 0.22 -0.07 -0.17 -0.01 0.07 0.03 22 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 23 6 -0.00 -0.04 0.00 -0.01 0.01 0.02 -0.04 -0.00 0.01 24 1 -0.00 -0.06 0.01 -0.01 0.02 0.02 -0.07 0.00 0.03 25 1 0.00 -0.07 0.00 -0.01 0.02 0.01 -0.05 -0.01 -0.03 26 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 -0.01 0.01 0.00 27 6 -0.01 -0.04 0.03 0.01 0.01 0.01 -0.01 -0.01 0.01 28 1 -0.01 -0.04 0.03 0.00 0.01 0.00 -0.00 -0.00 0.01 29 6 -0.00 -0.06 0.08 0.00 0.03 -0.01 -0.01 -0.02 0.03 30 1 -0.04 -0.12 0.11 0.02 0.06 -0.03 -0.01 -0.05 0.03 31 1 0.05 -0.02 0.13 -0.03 0.01 -0.04 0.01 -0.01 0.05 32 6 -0.00 -0.07 -0.04 0.01 0.05 0.05 -0.01 0.00 0.01 33 1 -0.06 -0.06 -0.10 0.06 0.04 0.10 -0.02 -0.01 0.02 34 1 0.03 -0.14 -0.05 -0.04 0.11 0.07 -0.01 0.00 0.01 35 6 0.00 -0.03 0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 36 1 0.00 -0.01 0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 37 6 0.00 0.05 0.00 0.00 -0.08 0.04 -0.01 -0.05 0.02 38 1 -0.03 0.12 0.07 0.03 -0.16 -0.04 0.00 -0.09 -0.02 39 1 0.04 0.10 -0.08 -0.02 -0.14 0.14 -0.03 -0.08 0.06 40 6 0.03 -0.07 -0.02 -0.04 0.03 0.05 -0.03 0.02 0.02 41 1 0.03 -0.13 -0.05 -0.03 0.09 0.08 -0.03 0.05 0.05 42 1 0.10 -0.05 -0.03 -0.11 0.01 0.06 -0.08 0.00 0.03 43 6 -0.03 -0.06 0.05 0.04 0.02 -0.01 0.02 0.01 -0.01 44 1 -0.03 -0.12 0.09 0.03 0.07 -0.06 0.01 0.07 -0.05 45 1 -0.10 -0.04 0.05 0.10 -0.00 -0.02 0.08 -0.00 -0.02 46 6 0.00 -0.03 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 47 1 0.01 -0.02 0.00 0.01 -0.01 0.02 -0.02 -0.00 0.01 48 6 0.01 -0.05 -0.00 -0.01 0.00 0.01 -0.00 -0.03 -0.00 49 1 0.02 -0.06 0.04 -0.01 0.00 0.01 -0.01 -0.03 0.02 50 1 0.01 -0.09 -0.01 -0.01 0.00 0.01 -0.02 -0.04 -0.01 51 6 0.02 -0.03 -0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 52 1 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 53 6 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 54 6 -0.01 -0.06 -0.02 -0.01 0.01 0.01 -0.07 -0.06 -0.02 55 1 -0.05 -0.05 -0.06 -0.00 0.01 0.02 -0.16 -0.04 -0.09 56 1 -0.00 -0.11 -0.02 -0.01 0.02 0.01 -0.05 -0.16 -0.00 57 6 0.01 0.01 0.00 -0.01 0.01 0.01 -0.05 0.06 0.03 58 1 0.03 0.07 -0.01 -0.01 0.02 0.01 -0.01 0.16 0.00 59 1 -0.04 0.02 0.04 -0.02 0.01 0.01 -0.13 0.07 0.10 60 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 -0.00 -0.00 61 1 0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.00 62 6 0.08 -0.03 -0.03 -0.02 0.01 0.01 0.08 -0.02 -0.01 63 1 0.11 -0.07 -0.08 -0.03 0.02 0.02 0.15 -0.09 -0.11 64 1 0.12 -0.00 0.01 -0.03 0.01 0.01 0.18 0.03 0.08 65 6 0.05 -0.03 -0.04 -0.01 0.01 0.01 -0.03 -0.00 0.03 66 1 0.08 -0.05 -0.05 -0.01 0.01 0.01 -0.05 0.03 0.04 67 1 0.04 -0.01 -0.08 -0.01 0.01 0.01 -0.03 -0.04 0.06 68 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 -0.05 0.00 -0.04 69 1 0.02 -0.05 -0.03 -0.01 0.01 0.02 -0.10 -0.03 -0.05 70 1 0.03 -0.04 -0.04 -0.01 0.01 0.02 -0.03 0.04 -0.09 71 6 0.04 -0.02 -0.03 -0.01 0.01 0.01 -0.01 -0.00 -0.00 72 1 0.03 -0.02 -0.03 -0.01 0.01 0.01 -0.02 -0.00 -0.00 73 1 0.04 -0.01 0.03 0.03 0.10 -0.01 0.15 0.04 0.05 74 6 0.02 0.01 -0.05 0.00 0.00 -0.01 -0.03 -0.01 0.05 75 6 -0.03 0.01 0.03 -0.01 0.00 0.01 0.03 -0.01 -0.02 76 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 77 6 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.01 -0.02 78 1 -0.01 -0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.00 0.05 79 1 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.04 -0.01 0.02 80 1 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.06 0.03 -0.06 81 1 -0.02 -0.03 -0.02 0.00 0.01 0.01 -0.03 -0.07 -0.05 82 1 0.12 0.06 -0.07 0.03 0.02 -0.02 -0.16 -0.04 0.07 83 1 -0.03 -0.01 -0.15 -0.01 -0.00 -0.05 0.03 0.01 0.17 84 1 -0.08 0.11 0.04 -0.02 0.03 0.01 0.09 -0.12 -0.02 85 1 -0.07 -0.04 0.10 -0.02 -0.01 0.03 0.08 0.05 -0.09 86 6 -0.03 -0.02 -0.04 -0.07 0.02 -0.01 0.00 -0.01 -0.01 87 6 -0.03 -0.02 -0.03 -0.13 0.01 -0.09 0.02 -0.01 0.00 88 1 -0.02 -0.02 -0.03 -0.06 -0.09 -0.17 -0.00 0.01 0.02 89 1 -0.03 -0.02 -0.02 -0.16 0.08 -0.02 0.02 -0.03 -0.02 90 1 -0.03 -0.02 -0.03 -0.27 0.02 -0.17 0.05 -0.01 0.02 91 6 -0.06 0.01 -0.12 -0.12 0.08 -0.14 -0.00 -0.01 -0.03 92 1 -0.01 0.11 -0.13 0.03 0.10 -0.24 -0.01 0.04 -0.02 93 1 -0.09 -0.04 -0.12 -0.23 0.14 -0.23 0.01 -0.07 -0.01 94 1 -0.11 0.00 -0.21 -0.21 0.07 -0.11 -0.00 -0.02 -0.10 95 6 -0.09 0.00 -0.08 -0.04 -0.00 0.02 -0.03 -0.00 -0.04 96 1 -0.16 -0.01 -0.15 -0.06 -0.00 0.03 -0.08 -0.01 -0.08 97 1 -0.06 -0.05 -0.10 -0.02 -0.02 0.04 -0.02 -0.04 -0.05 98 1 -0.11 0.09 -0.04 -0.01 0.00 -0.01 -0.05 0.05 -0.01 99 8 -0.00 -0.01 -0.02 0.01 0.01 -0.03 -0.00 -0.00 -0.00 100 6 -0.01 -0.00 -0.02 -0.04 -0.01 -0.01 0.00 0.00 -0.00 101 1 -0.01 -0.01 -0.02 -0.05 -0.05 -0.06 0.00 0.01 0.00 102 6 0.00 -0.03 0.01 -0.02 -0.02 0.01 0.00 -0.00 -0.01 103 1 0.02 -0.03 0.04 -0.01 -0.00 0.06 0.00 0.00 -0.02 104 1 -0.02 -0.06 0.00 -0.05 -0.06 0.01 0.01 0.01 -0.01 105 6 -0.00 0.01 0.00 -0.02 0.02 -0.01 0.00 -0.00 -0.00 106 1 -0.00 0.01 0.01 0.01 0.04 -0.01 -0.00 -0.00 0.00 107 1 -0.01 0.01 0.00 -0.05 0.05 -0.01 0.01 -0.01 0.00 108 6 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 109 1 0.04 -0.00 0.00 0.02 0.02 -0.01 -0.00 -0.00 0.00 110 1 -0.00 0.01 -0.00 -0.03 0.03 -0.01 0.01 -0.01 0.00 111 1 -0.03 -0.00 -0.01 -0.07 -0.03 0.03 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 289.2307 291.0774 291.5049 Red. masses -- 1.0843 1.1868 1.6149 Frc consts -- 0.0534 0.0592 0.0809 IR Inten -- 0.8007 2.3145 5.0197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.02 2 1 -0.01 0.01 -0.00 -0.01 -0.00 0.01 0.03 -0.00 -0.01 3 8 -0.00 0.02 0.01 -0.00 0.01 0.03 0.00 -0.03 -0.06 4 3 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.03 0.03 -0.01 5 8 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.00 6 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 7 8 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 8 8 -0.02 -0.01 0.01 -0.04 -0.02 0.01 0.09 0.04 -0.03 9 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.01 0.00 0.02 0.02 0.00 -0.02 -0.02 -0.00 0.02 11 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 12 6 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 13 1 0.03 -0.01 -0.01 -0.05 0.01 0.01 0.05 -0.01 -0.01 14 1 0.01 -0.00 0.03 -0.02 0.00 -0.04 0.02 -0.00 0.04 15 6 0.02 0.02 -0.02 0.03 0.03 -0.04 -0.07 -0.07 0.08 16 1 0.06 -0.01 -0.06 0.14 -0.02 -0.12 -0.28 0.03 0.24 17 1 0.02 0.08 -0.02 0.03 0.17 -0.05 -0.07 -0.35 0.09 18 6 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 19 1 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 -0.02 0.03 20 1 0.00 -0.02 0.01 0.01 -0.03 0.01 -0.02 0.06 -0.03 21 6 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.01 0.01 22 6 0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 23 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 1 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 25 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 29 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 30 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 34 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 38 1 -0.00 0.01 0.00 -0.00 0.02 0.01 0.00 -0.04 -0.01 39 1 0.00 0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.03 0.03 40 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.02 42 1 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 0.01 0.00 43 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 44 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.02 45 1 -0.01 -0.00 0.00 -0.02 -0.00 0.00 0.03 0.01 -0.00 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 47 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 48 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 49 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 50 1 0.00 -0.01 -0.00 -0.00 -0.01 -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 1 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 -0.01 -0.00 0.00 55 1 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 56 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 57 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 58 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 59 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 61 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 62 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 64 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 65 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 66 1 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.02 0.01 0.02 67 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 68 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 69 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 70 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 71 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 72 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 73 1 -0.00 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-0.02 0.03 0.02 -0.02 0.04 92 1 0.17 -0.37 -0.21 -0.04 0.02 0.08 0.02 -0.12 0.02 93 1 -0.19 0.32 -0.24 0.06 -0.07 0.08 0.00 0.05 0.01 94 1 0.04 0.03 0.45 0.03 -0.02 -0.03 0.05 -0.01 0.15 95 6 -0.03 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 96 1 0.16 0.04 0.05 -0.37 -0.05 -0.20 -0.19 -0.02 -0.12 97 1 -0.12 0.16 -0.16 0.16 -0.28 0.20 0.07 -0.13 0.09 98 1 -0.16 -0.16 0.02 0.16 0.38 -0.04 0.07 0.20 -0.02 99 8 -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 1 0.00 0.00 0.00 0.00 0.01 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 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 104 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 105 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 106 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 107 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 108 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 109 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 110 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 111 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 293.2566 303.4784 316.3780 Red. masses -- 2.0446 2.1611 2.0506 Frc consts -- 0.1036 0.1173 0.1209 IR Inten -- 7.6281 11.3067 0.2152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 2 1 -0.03 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 0.00 3 8 -0.01 0.01 0.02 -0.01 -0.00 -0.02 -0.00 -0.02 0.02 4 3 -0.04 0.03 -0.02 0.02 0.04 -0.04 0.01 -0.03 -0.02 5 8 -0.02 -0.02 -0.02 0.01 -0.01 -0.00 0.02 -0.03 -0.02 6 6 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.00 -0.00 7 8 -0.09 0.08 -0.12 0.01 -0.01 0.00 -0.01 0.00 -0.00 8 8 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.06 -0.00 0.00 -0.01 -0.00 -0.00 0.00 10 1 -0.13 0.01 0.23 0.01 -0.00 -0.03 -0.01 -0.00 0.01 11 1 0.13 -0.07 0.09 -0.01 0.01 -0.02 0.00 -0.00 0.00 12 6 0.15 -0.02 0.08 -0.01 -0.00 -0.01 0.01 0.00 0.00 13 1 0.49 -0.08 -0.09 -0.04 0.00 0.00 0.02 -0.00 -0.00 14 1 0.19 -0.04 0.44 -0.01 -0.00 -0.04 0.01 0.00 0.02 15 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.04 -0.00 -0.03 0.01 -0.00 -0.01 -0.00 0.00 0.01 17 1 0.01 0.05 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 21 6 0.01 -0.03 -0.01 -0.02 0.01 0.02 -0.00 0.02 0.01 22 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 23 6 0.00 0.00 -0.00 0.01 0.00 0.00 0.09 0.02 0.03 24 1 0.01 -0.00 -0.00 0.02 0.00 -0.01 0.24 0.04 -0.07 25 1 0.01 0.00 0.00 0.01 0.00 0.02 0.13 0.03 0.21 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.02 28 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.08 0.01 -0.05 29 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.03 0.03 0.01 30 1 0.01 0.02 -0.02 -0.01 0.01 0.00 -0.07 0.07 0.03 31 1 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.02 0.00 32 6 0.00 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0.01 0.25 0.01 51 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.03 52 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.10 0.04 53 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 54 6 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.07 -0.07 -0.02 55 1 0.04 0.01 0.02 -0.01 -0.00 -0.00 -0.28 -0.05 -0.09 56 1 0.02 0.04 -0.01 -0.00 -0.01 0.00 -0.03 -0.29 -0.02 57 6 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.05 58 1 0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.02 59 1 0.04 -0.02 -0.02 0.00 -0.00 -0.00 0.03 0.01 0.11 60 6 0.01 0.00 0.00 -0.00 0.00 0.00 0.02 0.04 0.01 61 1 0.01 0.00 0.00 -0.00 0.00 0.00 0.05 0.08 0.03 62 6 -0.02 0.01 0.00 0.00 0.00 -0.00 0.02 0.05 -0.03 63 1 -0.04 0.03 0.03 0.01 -0.00 -0.01 0.04 0.07 -0.08 64 1 -0.05 -0.01 -0.03 0.01 0.01 0.00 0.04 0.04 0.00 65 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.05 -0.05 -0.00 66 1 0.03 -0.01 -0.02 -0.02 0.01 0.01 -0.10 -0.06 -0.01 67 1 0.01 0.02 -0.03 -0.00 -0.01 0.02 -0.04 -0.05 0.02 68 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.04 0.00 0.07 69 1 0.04 0.01 0.02 -0.01 -0.01 -0.01 0.20 0.02 0.08 70 1 0.01 -0.03 0.03 -0.00 0.01 -0.01 -0.02 -0.02 0.22 71 6 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.04 72 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.01 -0.08 73 1 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 74 6 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 75 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 6 0.01 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 77 6 -0.05 -0.02 -0.07 0.00 0.00 0.01 -0.00 0.00 -0.00 78 1 -0.06 0.01 0.14 0.00 -0.00 -0.01 -0.00 -0.00 0.00 79 1 0.11 -0.02 0.05 -0.01 0.01 -0.00 0.00 -0.00 0.00 80 1 -0.17 0.14 -0.22 0.01 -0.01 0.02 -0.00 0.01 -0.01 81 1 -0.12 -0.29 -0.14 0.01 0.03 0.01 -0.00 -0.01 -0.00 82 1 -0.02 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 83 1 0.01 0.00 0.03 0.00 -0.00 0.01 -0.00 0.00 -0.00 84 1 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 85 1 0.01 0.01 -0.01 0.01 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 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 88 1 -0.02 -0.02 -0.01 0.02 0.01 0.00 0.01 0.00 -0.00 89 1 -0.02 0.01 -0.02 0.02 -0.01 0.01 0.01 -0.00 0.01 90 1 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 91 6 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 92 1 -0.03 0.06 0.05 0.00 -0.02 0.01 0.01 -0.00 -0.01 93 1 0.04 -0.04 0.05 0.01 -0.01 0.01 -0.01 -0.01 -0.01 94 1 -0.01 -0.00 -0.05 0.02 -0.01 0.01 0.00 -0.00 -0.01 95 6 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 96 1 -0.04 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 -0.01 97 1 0.04 -0.04 0.06 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 98 1 0.06 0.05 -0.01 -0.01 0.00 -0.00 -0.02 0.00 0.00 99 8 0.01 0.00 -0.00 0.15 0.12 -0.07 -0.01 -0.01 0.01 100 6 -0.01 -0.02 -0.00 -0.08 -0.14 0.01 0.00 0.01 0.00 101 1 -0.01 -0.04 -0.02 -0.15 -0.38 -0.30 0.01 0.02 0.02 102 6 -0.00 -0.01 0.01 -0.04 -0.02 0.11 0.00 0.00 -0.01 103 1 0.01 -0.00 0.04 0.01 0.07 0.44 -0.00 -0.00 -0.03 104 1 -0.02 -0.03 0.01 -0.24 -0.25 0.11 0.01 0.02 -0.01 105 6 0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.00 -0.00 -0.00 106 1 0.02 0.00 -0.00 0.14 0.07 -0.03 -0.01 -0.00 0.00 107 1 -0.01 0.01 -0.00 -0.12 0.16 -0.05 0.00 -0.01 0.00 108 6 0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 109 1 0.01 -0.00 -0.00 0.06 0.02 -0.04 -0.01 -0.00 0.00 110 1 -0.00 0.00 -0.01 -0.09 0.09 -0.05 0.00 -0.01 0.00 111 1 -0.02 -0.03 0.03 -0.22 -0.26 0.31 0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 319.2521 326.2377 329.3891 Red. masses -- 3.4111 2.0362 2.9635 Frc consts -- 0.2048 0.1277 0.1894 IR Inten -- 1.9961 0.4024 5.6975 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.07 -0.00 -0.00 0.02 -0.01 -0.03 0.03 2 1 -0.04 0.02 -0.10 0.01 -0.03 0.04 0.03 -0.07 0.06 3 8 0.00 0.15 -0.12 0.01 -0.03 0.02 0.01 -0.12 0.03 4 3 -0.02 0.11 0.08 -0.01 -0.01 -0.00 -0.11 0.00 0.08 5 8 -0.07 0.07 0.08 -0.01 0.01 -0.00 -0.10 0.12 0.08 6 6 -0.04 0.05 -0.01 -0.01 -0.02 0.01 -0.07 -0.03 0.02 7 8 0.02 -0.01 0.01 0.00 -0.00 0.00 0.02 -0.01 0.01 8 8 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.04 0.01 -0.02 9 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 10 1 0.02 0.00 -0.02 0.00 0.00 -0.00 0.03 0.01 -0.02 11 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 12 6 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 13 1 -0.07 0.00 0.01 -0.01 0.00 0.00 -0.05 0.01 0.01 14 1 -0.02 -0.00 -0.06 -0.00 0.00 -0.01 -0.02 -0.00 -0.06 15 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 16 1 0.01 -0.01 -0.03 -0.00 0.00 0.01 -0.03 0.01 0.02 17 1 0.00 0.03 -0.01 -0.00 -0.01 -0.00 -0.01 -0.05 -0.02 18 6 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 19 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 20 1 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 21 6 0.03 -0.16 -0.07 -0.01 0.04 0.02 -0.02 0.03 0.03 22 6 0.00 -0.04 -0.03 -0.00 0.01 0.01 -0.00 0.02 0.02 23 6 -0.04 -0.04 0.01 -0.08 -0.01 -0.04 0.06 0.01 0.01 24 1 -0.08 -0.02 0.03 -0.23 -0.03 0.07 0.15 0.00 -0.05 25 1 -0.05 -0.12 -0.04 -0.13 0.01 -0.21 0.09 0.04 0.12 26 6 0.04 -0.00 -0.02 0.00 -0.01 0.00 -0.02 -0.01 0.00 27 6 -0.05 -0.02 0.03 0.05 0.00 0.02 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-0.01 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 102 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 103 1 0.01 -0.01 0.03 -0.00 0.00 0.01 0.00 -0.00 0.01 104 1 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 105 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 106 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 107 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 108 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 109 1 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 110 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 111 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 332.8966 347.1089 350.4089 Red. masses -- 2.5066 2.7047 2.3495 Frc consts -- 0.1637 0.1920 0.1700 IR Inten -- 3.8371 0.3327 0.9666 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.00 0.02 0.03 -0.03 0.04 -0.00 0.04 2 1 0.03 -0.09 0.07 0.01 0.00 -0.02 0.03 0.01 -0.01 3 8 0.04 0.08 -0.06 0.03 0.01 -0.05 0.03 -0.03 -0.01 4 3 0.06 0.04 -0.08 0.02 -0.02 -0.02 0.03 -0.03 0.01 5 8 0.01 -0.02 -0.06 -0.01 -0.08 0.00 0.00 -0.05 0.00 6 6 -0.01 -0.06 0.03 0.00 0.00 -0.04 0.01 -0.01 -0.03 7 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 8 -0.03 -0.01 0.02 -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 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.00 0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 14 1 0.01 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.01 15 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.02 -0.01 -0.02 -0.01 -0.00 0.01 -0.01 0.00 0.00 17 1 0.01 0.04 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 20 1 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.02 0.08 0.02 0.03 0.15 -0.01 -0.03 -0.03 0.06 22 6 0.01 0.03 0.01 0.01 0.11 0.00 -0.03 -0.01 0.06 23 6 -0.02 -0.03 -0.00 0.01 -0.03 0.01 -0.04 0.06 -0.02 24 1 -0.05 -0.01 0.01 0.02 -0.05 0.00 -0.13 0.15 0.03 25 1 -0.03 -0.10 -0.04 0.01 -0.05 0.02 -0.07 0.02 -0.12 26 6 0.05 -0.01 -0.01 0.01 -0.00 -0.03 0.05 0.03 0.07 27 6 -0.03 -0.01 0.02 -0.01 -0.01 0.03 0.00 0.02 -0.05 28 1 -0.06 -0.03 0.04 -0.02 -0.02 0.04 -0.01 0.04 -0.10 29 6 -0.03 -0.00 0.07 -0.02 0.00 0.01 0.04 -0.03 0.10 30 1 -0.05 -0.09 0.10 -0.00 0.01 0.00 -0.06 -0.24 0.20 31 1 0.01 0.05 0.15 -0.04 0.00 0.01 0.21 0.06 0.27 32 6 0.05 0.00 -0.03 0.02 0.00 0.01 0.03 -0.00 -0.05 33 1 0.05 0.02 -0.07 0.04 0.01 0.02 -0.07 -0.00 -0.11 34 1 0.05 -0.02 -0.04 -0.02 0.02 0.02 0.14 -0.06 -0.12 35 6 -0.01 0.03 -0.00 0.00 0.00 0.01 -0.01 0.03 -0.05 36 1 -0.02 0.08 -0.03 0.00 0.02 0.01 -0.02 0.03 -0.09 37 6 -0.03 -0.07 0.02 -0.00 -0.06 0.02 -0.06 0.07 -0.03 38 1 -0.03 -0.16 -0.07 0.03 -0.13 -0.04 -0.18 0.18 0.04 39 1 -0.03 -0.13 0.13 -0.03 -0.11 0.11 0.03 0.15 -0.14 40 6 -0.05 0.02 0.05 -0.02 0.00 -0.01 0.04 -0.03 0.10 41 1 -0.02 0.11 0.14 -0.02 0.03 0.03 0.05 -0.06 0.12 42 1 -0.17 -0.01 0.05 -0.06 -0.00 -0.01 0.06 -0.04 0.14 43 6 0.05 0.03 -0.04 0.00 -0.00 0.02 0.04 -0.01 -0.08 44 1 0.02 0.15 -0.14 -0.00 -0.01 0.01 0.03 0.13 -0.12 45 1 0.20 -0.01 -0.04 0.01 0.01 0.04 0.15 -0.09 -0.15 46 6 -0.03 -0.02 0.02 -0.00 -0.00 0.01 -0.03 -0.07 0.03 47 1 -0.03 -0.03 0.03 0.00 0.02 -0.00 -0.07 -0.15 0.07 48 6 0.01 0.04 -0.03 -0.04 -0.02 0.02 -0.03 -0.01 0.01 49 1 -0.06 0.06 -0.14 -0.02 -0.03 0.10 -0.03 -0.01 0.05 50 1 0.08 0.14 0.01 -0.12 -0.09 -0.01 -0.07 -0.04 -0.00 51 6 -0.00 0.02 -0.01 -0.02 0.01 0.04 -0.02 0.02 0.03 52 1 0.00 0.04 -0.04 -0.03 0.01 0.07 -0.03 0.02 0.04 53 6 -0.00 -0.06 0.04 -0.01 0.03 -0.06 -0.01 0.01 -0.03 54 6 -0.01 0.02 0.08 0.03 0.01 -0.08 0.02 0.01 -0.04 55 1 0.03 0.02 0.15 0.03 0.01 -0.10 0.04 0.01 -0.04 56 1 -0.02 0.09 0.08 0.04 -0.00 -0.10 0.02 0.02 -0.05 57 6 0.01 -0.07 -0.06 -0.00 0.04 0.06 0.00 0.02 0.03 58 1 -0.08 -0.24 -0.06 0.07 0.14 0.09 0.03 0.05 0.06 59 1 0.17 -0.10 -0.14 -0.11 0.06 0.08 -0.04 0.02 0.03 60 6 -0.05 0.04 0.01 0.04 -0.03 -0.01 0.02 -0.02 -0.01 61 1 -0.09 0.08 0.03 0.10 -0.07 -0.03 0.05 -0.03 -0.01 62 6 0.01 0.04 -0.03 -0.06 -0.03 0.03 -0.05 -0.01 0.01 63 1 0.01 -0.01 -0.01 -0.11 0.06 0.08 -0.09 0.05 0.07 64 1 0.02 0.10 -0.06 -0.14 -0.11 -0.01 -0.11 -0.06 -0.03 65 6 -0.03 0.03 0.10 0.03 0.00 -0.07 0.01 0.01 -0.03 66 1 -0.20 0.13 0.14 0.17 -0.10 -0.12 0.08 -0.04 -0.05 67 1 0.04 -0.06 0.28 -0.02 0.10 -0.22 -0.00 0.07 -0.10 68 6 -0.00 -0.06 -0.05 0.00 0.04 0.03 0.00 0.01 0.01 69 1 -0.06 -0.13 -0.08 0.05 0.11 0.06 0.02 0.05 0.03 70 1 0.02 -0.02 -0.12 -0.01 -0.02 0.09 -0.00 -0.02 0.04 71 6 0.04 -0.00 -0.04 -0.03 0.00 0.03 -0.01 0.00 0.01 72 1 0.08 -0.01 -0.07 -0.04 0.00 0.07 -0.00 -0.00 0.03 73 1 -0.08 -0.12 0.03 0.05 0.01 -0.05 0.03 -0.00 -0.03 74 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 6 0.01 -0.01 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 80 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 81 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 82 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 83 1 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 84 1 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 85 1 0.01 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 0.04 0.00 -0.01 -0.01 0.03 87 6 0.01 0.01 0.02 0.04 0.06 0.10 0.03 -0.01 -0.07 88 1 0.01 0.03 0.02 0.04 0.18 0.13 0.04 -0.07 -0.10 89 1 0.02 -0.00 0.03 0.06 0.03 0.16 0.06 -0.06 -0.14 90 1 0.02 -0.00 0.03 0.06 -0.02 0.15 0.06 0.11 -0.11 91 6 0.01 -0.02 -0.05 0.05 -0.07 -0.09 -0.00 -0.03 -0.02 92 1 0.04 -0.00 -0.07 0.09 -0.08 -0.12 0.02 -0.02 -0.03 93 1 -0.04 -0.06 -0.06 -0.05 -0.20 -0.09 -0.04 -0.07 -0.03 94 1 0.03 -0.02 -0.08 0.17 -0.06 -0.17 0.02 -0.03 -0.05 95 6 -0.04 -0.02 -0.01 -0.08 -0.11 0.02 -0.05 0.06 -0.02 96 1 -0.08 -0.03 -0.00 -0.23 -0.13 0.13 -0.01 0.07 -0.11 97 1 -0.03 -0.06 -0.06 -0.02 -0.26 -0.09 -0.08 0.11 -0.06 98 1 -0.07 -0.02 0.01 -0.10 -0.14 0.03 -0.12 0.11 0.03 99 8 -0.01 -0.01 0.01 -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 1 0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 102 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 103 1 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 104 1 0.02 0.01 -0.01 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 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 107 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 108 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 109 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 110 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 111 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 358.6705 375.4956 379.0344 Red. masses -- 2.3941 4.3389 3.5058 Frc consts -- 0.1815 0.3604 0.2967 IR Inten -- 4.0086 95.7428 56.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 -0.05 0.02 0.04 0.07 -0.08 2 1 -0.02 -0.03 0.02 -0.05 -0.01 0.00 0.04 0.03 -0.12 3 8 0.00 0.01 0.06 -0.05 0.02 0.01 0.05 0.03 -0.11 4 3 0.03 0.01 0.06 -0.05 -0.28 0.52 0.16 -0.09 0.30 5 8 -0.00 -0.00 -0.01 -0.02 0.03 -0.05 0.03 -0.03 -0.04 6 6 -0.00 0.00 0.00 -0.03 0.01 0.00 0.03 0.02 -0.03 7 8 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.02 8 8 -0.00 -0.00 -0.00 0.03 0.02 -0.03 -0.01 -0.00 -0.00 9 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 11 1 0.00 -0.00 0.00 0.03 -0.01 0.01 0.01 -0.01 0.01 12 6 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.02 -0.01 -0.01 14 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.02 15 6 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.01 -0.01 16 1 0.01 -0.00 -0.02 -0.00 0.02 -0.00 0.01 0.01 -0.02 17 1 0.00 0.02 -0.01 -0.02 -0.00 -0.04 -0.01 0.03 -0.02 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 -0.01 -0.01 19 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.00 -0.01 20 1 0.00 -0.00 -0.00 -0.01 0.03 -0.04 0.00 -0.00 -0.02 21 6 -0.02 -0.01 0.02 -0.05 -0.11 0.02 0.07 0.06 -0.09 22 6 -0.10 -0.01 0.07 0.03 0.05 -0.00 -0.05 0.00 -0.02 23 6 0.01 -0.07 -0.00 -0.00 -0.02 -0.00 -0.01 0.08 0.00 24 1 0.03 -0.10 -0.01 -0.03 0.00 0.01 0.01 0.07 -0.01 25 1 0.02 -0.08 0.02 -0.01 -0.05 -0.03 -0.00 0.10 0.02 26 6 0.00 -0.05 -0.04 0.03 -0.02 0.02 -0.03 0.07 -0.01 27 6 -0.01 -0.02 0.04 -0.01 -0.01 0.00 0.01 0.03 -0.04 28 1 -0.03 -0.05 0.10 -0.03 -0.02 0.02 0.05 0.06 -0.09 29 6 -0.04 0.04 -0.04 -0.01 0.02 0.01 0.03 -0.07 0.02 30 1 0.03 0.13 -0.11 -0.00 -0.01 0.01 -0.04 -0.08 0.07 31 1 -0.15 0.02 -0.11 -0.02 0.05 0.04 0.13 -0.10 0.03 32 6 0.02 0.02 -0.00 0.03 0.02 -0.02 -0.04 -0.04 0.05 33 1 0.10 0.03 0.01 0.05 0.03 -0.04 -0.11 -0.07 0.07 34 1 -0.03 0.06 0.03 0.06 0.04 -0.04 -0.06 -0.08 0.06 35 6 -0.00 0.03 -0.01 -0.01 0.04 -0.04 0.02 -0.09 0.06 36 1 0.00 0.05 0.01 -0.01 0.06 -0.05 0.02 -0.12 0.07 37 6 0.02 -0.06 -0.00 -0.02 0.01 -0.03 0.01 0.01 0.06 38 1 0.07 -0.16 -0.09 -0.05 0.01 -0.04 0.04 0.06 0.12 39 1 -0.03 -0.13 0.12 0.00 0.01 -0.02 -0.01 0.04 -0.02 40 6 -0.03 0.03 -0.04 0.02 0.00 0.03 -0.01 0.00 -0.01 41 1 -0.02 0.07 -0.02 0.02 0.01 0.05 -0.01 -0.04 -0.04 42 1 -0.09 0.03 -0.09 -0.01 0.00 0.02 0.05 -0.01 0.03 43 6 0.03 0.04 0.01 0.05 0.03 -0.04 -0.11 -0.06 0.05 44 1 0.02 0.07 -0.06 0.04 0.13 -0.12 -0.08 -0.24 0.21 45 1 0.10 0.06 0.05 0.18 -0.01 -0.05 -0.35 -0.02 0.04 46 6 0.01 0.05 -0.02 -0.00 -0.01 0.00 -0.01 -0.01 0.00 47 1 0.02 0.08 -0.02 -0.03 -0.03 0.03 0.03 -0.01 -0.03 48 6 0.02 -0.01 0.00 0.05 -0.01 -0.00 -0.03 0.01 0.01 49 1 0.03 -0.01 0.01 0.08 -0.01 -0.01 -0.07 0.02 -0.01 50 1 0.01 -0.02 -0.00 0.09 -0.01 -0.00 -0.02 0.03 0.01 51 6 0.01 -0.01 -0.01 0.03 -0.03 -0.04 -0.02 0.03 0.03 52 1 0.01 -0.02 -0.02 0.04 -0.04 -0.07 -0.02 0.05 0.03 53 6 0.01 0.01 0.00 0.02 0.01 0.04 -0.00 -0.04 -0.00 54 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.04 -0.00 -0.00 0.02 55 1 -0.02 -0.00 -0.03 -0.03 -0.00 0.02 0.00 -0.01 0.06 56 1 -0.00 -0.02 0.01 -0.02 -0.02 0.06 -0.01 0.02 0.01 57 6 -0.01 0.02 0.00 -0.01 0.01 -0.03 -0.00 -0.03 0.00 58 1 0.01 0.06 -0.01 -0.03 0.03 -0.08 -0.03 -0.11 0.03 59 1 -0.04 0.02 0.03 -0.01 0.01 0.01 0.06 -0.04 -0.05 60 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 61 1 -0.00 -0.01 -0.00 -0.06 0.02 0.01 -0.01 0.04 0.01 62 6 0.02 -0.01 0.01 0.07 0.00 0.00 -0.04 0.02 -0.02 63 1 0.04 -0.02 -0.03 0.13 -0.08 -0.09 -0.09 0.05 0.05 64 1 0.04 -0.00 0.04 0.16 0.06 0.09 -0.10 0.02 -0.10 65 6 -0.00 -0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.03 0.04 66 1 0.01 -0.01 -0.01 -0.03 0.02 0.03 -0.08 0.05 0.05 67 1 -0.02 -0.02 -0.02 -0.02 -0.09 0.04 0.04 0.03 0.11 68 6 -0.00 0.02 0.00 -0.00 0.02 0.00 0.01 -0.05 -0.01 69 1 -0.01 0.02 0.00 -0.03 -0.01 -0.01 0.02 -0.06 -0.02 70 1 -0.01 0.03 0.00 -0.00 0.05 -0.02 0.01 -0.06 -0.01 71 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.03 -0.00 -0.03 72 1 -0.03 0.00 0.01 -0.04 0.01 -0.00 0.07 -0.01 -0.05 73 1 -0.01 -0.03 -0.00 -0.08 -0.01 0.00 0.03 0.11 -0.02 74 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.01 75 6 0.00 0.00 -0.00 -0.02 0.01 -0.03 -0.01 0.00 -0.01 76 6 -0.00 -0.00 0.00 0.00 0.01 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 1 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 79 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 80 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 81 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 82 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 83 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.00 0.01 0.01 84 1 0.00 0.00 -0.00 -0.03 0.02 -0.04 -0.01 -0.00 -0.02 85 1 0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.01 -0.01 86 6 -0.06 -0.00 0.05 0.03 0.06 -0.01 -0.06 -0.01 0.00 87 6 0.14 0.02 -0.10 -0.04 0.07 0.04 0.07 0.01 -0.01 88 1 0.18 0.01 -0.13 -0.06 0.07 0.06 0.10 0.08 -0.02 89 1 0.24 -0.20 -0.21 -0.08 0.14 0.08 0.14 -0.13 -0.03 90 1 0.25 0.26 -0.14 -0.07 -0.02 0.06 0.14 0.10 -0.01 91 6 -0.01 -0.13 0.02 0.07 -0.00 -0.05 -0.03 -0.06 0.04 92 1 -0.04 -0.18 0.03 0.10 -0.01 -0.08 -0.09 -0.11 0.06 93 1 -0.05 -0.24 0.04 0.01 -0.08 -0.06 -0.02 -0.09 0.06 94 1 0.15 -0.11 -0.03 0.15 0.00 -0.10 0.04 -0.06 0.05 95 6 -0.05 0.12 0.01 -0.05 -0.09 0.01 0.02 0.04 0.03 96 1 0.04 0.13 -0.11 -0.19 -0.11 0.14 0.09 0.05 0.01 97 1 -0.10 0.22 0.02 0.01 -0.24 -0.10 0.00 0.11 0.12 98 1 -0.10 0.17 0.06 -0.08 -0.13 0.02 0.08 0.04 -0.00 99 8 -0.00 -0.00 -0.00 0.03 0.02 -0.03 0.01 0.00 -0.02 100 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.01 101 1 -0.00 0.01 0.00 -0.04 -0.01 -0.05 -0.02 0.02 -0.02 102 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 103 1 -0.00 -0.00 -0.01 -0.01 0.02 0.05 -0.01 0.01 0.01 104 1 0.00 -0.00 -0.00 -0.04 -0.04 -0.00 -0.02 -0.01 -0.01 105 6 -0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 106 1 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 107 1 -0.00 0.00 0.00 -0.03 0.03 -0.01 -0.02 0.01 -0.00 108 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 109 1 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.01 0.00 110 1 0.00 0.00 0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 111 1 0.00 0.01 -0.01 -0.03 -0.00 0.01 -0.01 0.01 -0.01 55 56 57 A A A Frequencies -- 381.1927 402.6274 409.1611 Red. masses -- 3.1893 4.3058 4.6572 Frc consts -- 0.2730 0.4113 0.4594 IR Inten -- 27.0341 101.4142 40.4352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 -0.01 -0.03 0.06 0.02 -0.01 0.02 2 1 0.04 -0.03 0.13 0.02 -0.07 0.03 0.02 -0.12 0.06 3 8 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.03 -0.04 -0.04 4 3 0.06 -0.19 0.16 0.34 0.23 0.10 0.12 0.19 0.11 5 8 0.04 -0.03 -0.03 0.08 -0.01 -0.01 -0.05 -0.04 -0.03 6 6 0.03 -0.04 -0.01 0.08 -0.01 -0.00 -0.05 -0.05 -0.01 7 8 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 8 8 0.00 0.01 -0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.00 9 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 10 1 -0.01 0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 11 1 0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 13 1 0.02 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1 -0.07 0.01 0.01 -0.09 0.03 0.05 0.11 -0.08 -0.13 51 6 -0.02 0.02 0.04 -0.04 0.04 0.08 0.06 -0.00 -0.14 52 1 -0.03 0.02 0.05 -0.03 0.05 0.06 0.03 -0.04 -0.05 53 6 0.01 0.00 -0.03 0.03 0.00 -0.02 -0.06 -0.08 -0.01 54 6 0.01 0.00 -0.04 -0.00 -0.02 -0.03 0.03 -0.01 0.01 55 1 0.02 -0.00 -0.05 -0.00 -0.02 -0.07 -0.03 -0.00 0.12 56 1 0.01 0.00 -0.04 -0.01 -0.04 0.01 0.09 -0.02 -0.11 57 6 -0.01 0.01 0.04 -0.04 -0.03 0.06 0.13 0.11 -0.09 58 1 0.03 0.04 0.07 -0.01 -0.04 0.12 0.12 0.17 -0.15 59 1 -0.06 0.02 0.03 -0.06 -0.02 -0.00 0.10 0.12 0.00 60 6 0.02 -0.03 -0.01 -0.01 -0.04 -0.02 0.10 0.07 0.03 61 1 0.06 -0.03 -0.01 0.05 -0.01 -0.01 0.01 -0.01 -0.00 62 6 -0.06 -0.02 -0.00 -0.09 -0.02 -0.06 0.04 0.07 0.14 63 1 -0.11 0.05 0.06 -0.17 0.05 0.07 0.09 0.12 0.03 64 1 -0.13 -0.07 -0.06 -0.20 -0.07 -0.17 0.07 -0.00 0.24 65 6 -0.00 0.02 -0.01 -0.01 0.04 0.02 -0.03 0.00 -0.03 66 1 0.02 -0.03 -0.03 -0.08 -0.00 0.00 0.08 0.12 0.02 67 1 0.00 0.07 -0.05 0.05 0.10 0.07 -0.15 -0.12 -0.09 68 6 0.00 0.00 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-0.03 0.06 0.03 0.01 0.03 -0.02 0.00 87 6 -0.04 -0.12 0.00 -0.05 0.02 -0.01 -0.02 -0.03 0.00 88 1 -0.06 -0.16 0.01 -0.09 -0.07 -0.01 -0.03 -0.06 0.01 89 1 -0.08 -0.04 0.01 -0.12 0.13 -0.01 -0.04 0.01 -0.00 90 1 -0.08 -0.18 0.01 -0.11 -0.03 -0.01 -0.03 -0.06 0.00 91 6 -0.07 0.10 0.06 0.06 0.04 -0.03 0.00 0.03 -0.00 92 1 -0.08 0.17 0.08 0.10 0.06 -0.06 0.02 0.07 -0.01 93 1 0.06 0.31 0.05 0.03 0.03 -0.05 0.02 0.07 -0.01 94 1 -0.31 0.08 0.16 0.05 0.04 -0.06 -0.06 0.02 0.00 95 6 0.09 0.05 -0.07 -0.04 -0.04 -0.02 -0.00 0.00 -0.03 96 1 0.21 0.06 -0.21 -0.12 -0.05 0.01 0.01 0.00 -0.07 97 1 0.03 0.18 0.02 -0.02 -0.11 -0.13 -0.01 0.01 -0.05 98 1 0.09 0.10 -0.07 -0.11 -0.03 0.03 -0.03 0.03 0.00 99 8 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 100 6 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 101 1 -0.02 0.00 -0.01 0.00 0.03 0.01 0.00 0.01 0.01 102 6 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 103 1 -0.01 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 104 1 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.00 105 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 106 1 -0.00 0.01 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 107 1 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 108 6 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 109 1 -0.00 0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 0.01 110 1 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 111 1 -0.01 0.00 0.01 0.00 0.02 -0.02 0.00 0.01 -0.02 58 59 60 A A A Frequencies -- 411.5350 412.6903 413.7542 Red. masses -- 4.6917 4.7590 5.0248 Frc consts -- 0.4682 0.4775 0.5068 IR Inten -- 16.3959 20.8945 116.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.03 0.03 0.01 -0.02 0.02 0.01 2 1 0.00 -0.00 0.05 0.02 0.05 -0.02 -0.00 -0.07 -0.05 3 8 0.02 0.02 -0.00 0.03 0.03 -0.01 -0.01 -0.06 -0.03 4 3 -0.09 -0.12 -0.05 -0.10 -0.18 -0.07 0.22 0.32 0.14 5 8 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.06 -0.02 6 6 -0.00 -0.02 -0.03 -0.00 -0.01 -0.01 -0.01 0.01 -0.04 7 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 10 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 12 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 13 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 14 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 15 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.03 16 1 -0.01 0.00 0.02 -0.02 0.00 0.03 0.03 -0.01 -0.05 17 1 -0.01 -0.02 0.01 -0.01 -0.03 0.01 0.02 0.06 -0.02 18 6 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 19 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 20 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.02 0.02 21 6 0.03 0.03 0.02 0.05 0.04 0.01 -0.06 0.03 0.01 22 6 0.02 -0.00 0.02 0.02 -0.00 0.02 -0.02 0.01 -0.02 23 6 0.03 -0.01 -0.08 -0.07 0.02 0.17 -0.04 0.01 0.10 24 1 0.02 0.06 -0.09 -0.06 0.11 0.15 -0.04 -0.08 0.12 25 1 0.03 -0.08 -0.07 -0.07 -0.08 0.18 -0.05 0.10 0.08 26 6 0.07 -0.04 -0.01 0.04 0.10 0.10 -0.09 0.04 0.02 27 6 -0.04 0.02 -0.08 -0.12 -0.07 0.08 0.06 -0.04 0.09 28 1 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.01 -0.01 0.01 29 6 -0.02 -0.04 -0.01 -0.13 -0.17 -0.02 0.04 0.03 0.01 30 1 -0.09 0.03 0.02 -0.09 -0.22 -0.05 0.12 -0.06 -0.03 31 1 0.05 -0.09 -0.06 -0.17 -0.12 0.03 -0.05 0.11 0.08 32 6 0.08 -0.08 0.05 0.01 -0.01 0.01 -0.09 0.12 -0.05 33 1 0.10 -0.08 0.05 -0.11 -0.09 0.12 -0.08 0.09 0.01 34 1 0.05 -0.08 0.07 0.12 0.08 -0.07 -0.09 0.17 -0.06 35 6 0.02 -0.06 0.07 -0.02 -0.11 -0.10 -0.02 0.07 -0.09 36 1 0.01 -0.02 0.02 0.00 -0.02 -0.01 -0.00 0.02 -0.03 37 6 -0.02 0.02 0.08 0.08 -0.03 -0.17 0.04 0.00 -0.11 38 1 0.05 0.04 0.12 0.18 -0.03 -0.14 -0.07 0.02 -0.13 39 1 -0.09 0.03 0.03 -0.03 -0.05 -0.19 0.13 0.02 -0.10 40 6 0.02 0.03 0.01 0.13 0.16 0.02 -0.04 -0.03 -0.00 41 1 0.04 0.01 0.09 0.11 0.19 -0.04 -0.06 0.06 -0.10 42 1 -0.02 0.07 -0.08 0.12 0.12 0.09 -0.06 -0.09 0.11 43 6 -0.09 0.08 -0.04 -0.03 0.00 0.01 0.11 -0.11 0.05 44 1 -0.09 0.07 -0.01 -0.06 -0.15 -0.10 0.10 -0.12 0.03 45 1 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0.16 0.00 0.09 0.06 0.02 -0.01 0.13 64 1 0.02 0.17 -0.01 -0.01 0.02 0.08 0.03 0.14 0.06 65 6 0.13 -0.15 0.08 0.00 0.00 0.01 0.08 -0.11 0.06 66 1 0.10 -0.15 0.09 0.04 0.06 0.03 0.09 -0.05 0.08 67 1 0.14 -0.15 0.10 -0.04 -0.06 0.00 0.06 -0.15 0.07 68 6 0.11 0.07 -0.06 -0.06 -0.04 0.03 0.02 0.01 -0.01 69 1 0.05 0.18 -0.02 -0.08 -0.01 0.05 -0.03 0.09 0.02 70 1 0.15 -0.03 -0.09 -0.05 -0.08 0.01 0.06 -0.08 -0.05 71 6 0.13 -0.02 0.05 -0.02 0.01 0.06 0.07 -0.02 0.07 72 1 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 73 1 0.03 -0.09 -0.05 0.01 0.04 -0.00 0.01 -0.02 -0.05 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 0.01 -0.00 0.01 76 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 77 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 81 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 82 1 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.03 0.01 0.00 83 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 84 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 85 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 86 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.00 -0.00 -0.03 87 6 -0.00 -0.02 -0.01 -0.00 -0.02 -0.02 0.00 0.00 0.02 88 1 -0.01 -0.06 -0.02 0.00 -0.07 -0.03 -0.00 0.05 0.04 89 1 -0.01 -0.01 -0.03 -0.00 -0.02 -0.04 0.01 -0.00 0.04 90 1 -0.02 -0.00 -0.03 -0.01 0.01 -0.04 0.02 -0.04 0.05 91 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.02 92 1 0.03 0.04 -0.03 0.03 0.04 -0.04 -0.04 -0.02 0.05 93 1 -0.02 0.02 -0.03 -0.04 0.01 -0.03 0.05 0.02 0.04 94 1 -0.04 0.01 -0.02 -0.05 0.00 -0.03 0.00 0.00 0.05 95 6 -0.01 0.01 -0.01 -0.02 0.02 -0.00 0.02 -0.01 -0.01 96 1 -0.00 0.01 -0.05 -0.00 0.02 -0.05 0.03 -0.01 0.01 97 1 -0.02 0.03 -0.02 -0.03 0.04 -0.01 0.03 -0.01 0.01 98 1 -0.04 0.04 0.02 -0.05 0.05 0.03 0.05 -0.03 -0.04 99 8 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 100 6 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-0.01 -0.03 4 3 -0.11 0.24 0.13 -0.01 0.05 0.01 -0.05 0.02 0.01 5 8 -0.13 -0.08 -0.03 0.01 -0.01 0.00 -0.02 -0.03 -0.01 6 6 -0.13 0.02 0.01 0.02 0.04 -0.02 -0.02 0.03 -0.01 7 8 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 8 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.01 -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 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.01 -0.00 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 21 6 0.02 0.13 0.02 -0.03 0.03 -0.03 0.00 0.00 0.03 22 6 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-0.01 -0.01 0.01 -0.00 96 1 0.05 0.02 -0.08 0.05 -0.01 0.03 -0.02 0.00 -0.03 97 1 -0.00 0.06 0.00 0.04 -0.01 0.05 -0.02 0.01 -0.03 98 1 0.01 0.05 -0.01 0.09 -0.05 -0.06 -0.05 0.03 0.03 99 8 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 100 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 101 1 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 102 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 103 1 0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 104 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 105 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 106 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 107 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 108 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 109 1 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 110 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 111 1 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 457.1446 457.4677 463.0786 Red. masses -- 1.7995 1.8181 2.6174 Frc consts -- 0.2216 0.2242 0.3307 IR Inten -- 8.1971 3.5533 112.7114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 2 1 0.01 0.02 -0.04 0.01 -0.01 -0.00 -0.02 0.07 0.00 3 8 -0.00 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.00 0.01 4 3 -0.05 0.04 0.02 -0.06 0.01 0.00 0.33 -0.18 -0.12 5 8 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.02 0.03 6 6 0.01 0.01 -0.02 0.02 -0.01 -0.03 -0.03 0.01 0.02 7 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 8 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 9 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 11 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 13 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 21 6 -0.00 -0.01 -0.02 0.00 -0.00 0.02 -0.01 -0.01 0.00 22 6 -0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.01 -0.00 23 6 -0.00 0.06 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 24 1 0.01 0.05 0.01 -0.05 -0.02 0.02 0.03 0.01 -0.01 25 1 0.00 0.04 0.03 -0.03 -0.01 -0.05 0.01 0.02 0.03 26 6 0.00 0.03 0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.00 27 6 -0.02 0.08 0.03 0.01 -0.01 0.00 -0.00 0.02 0.01 28 1 -0.02 0.08 0.02 0.01 -0.01 0.00 -0.01 0.02 0.00 29 6 -0.04 0.04 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 30 1 -0.01 0.05 -0.01 0.02 0.03 -0.02 0.00 0.02 -0.01 31 1 -0.03 0.01 -0.02 -0.02 -0.00 -0.03 -0.01 0.00 -0.01 32 6 -0.03 -0.07 -0.08 -0.01 0.01 -0.00 -0.02 -0.02 -0.02 33 1 -0.23 -0.02 -0.30 0.01 0.00 0.01 -0.06 -0.00 -0.07 34 1 0.10 -0.33 -0.14 -0.02 0.01 0.01 0.01 -0.08 -0.03 35 6 -0.03 0.01 0.02 0.01 0.00 -0.00 -0.01 0.00 0.01 36 1 -0.03 0.04 0.03 0.01 -0.01 0.00 -0.01 0.00 0.01 37 6 -0.01 -0.09 0.02 0.01 0.01 -0.00 -0.00 -0.02 0.01 38 1 0.06 -0.25 -0.12 -0.00 0.03 0.02 0.01 -0.05 -0.02 39 1 -0.08 -0.20 0.21 0.02 0.03 -0.02 -0.01 -0.04 0.04 40 6 0.11 -0.06 -0.03 -0.03 0.01 0.01 0.02 -0.02 -0.01 41 1 0.08 -0.35 -0.14 -0.03 0.08 0.02 0.02 -0.11 -0.04 42 1 0.42 0.03 -0.07 -0.10 -0.01 0.02 0.12 0.01 -0.03 43 6 0.02 0.05 0.02 -0.00 -0.01 0.01 0.01 0.01 -0.00 44 1 0.01 0.08 -0.04 0.00 -0.04 0.03 0.01 0.04 -0.02 45 1 0.07 0.01 -0.01 -0.03 -0.00 0.01 0.04 -0.00 -0.01 46 6 0.00 0.02 0.04 0.01 -0.00 -0.00 -0.00 0.00 0.01 47 1 -0.02 0.03 0.05 0.02 0.00 -0.01 -0.01 0.01 0.01 48 6 0.00 0.01 -0.02 -0.02 -0.07 0.03 -0.08 -0.02 0.01 49 1 -0.00 0.01 -0.09 -0.02 -0.07 0.21 -0.06 -0.03 0.08 50 1 0.01 0.06 -0.00 -0.04 -0.23 -0.03 -0.09 -0.09 -0.02 51 6 -0.00 -0.01 -0.01 -0.04 -0.00 -0.04 -0.07 -0.00 -0.01 52 1 0.00 -0.01 -0.01 -0.03 -0.00 -0.06 -0.09 0.02 0.01 53 6 0.00 -0.02 -0.01 0.01 -0.02 -0.04 -0.06 0.02 0.00 54 6 0.02 0.02 0.01 0.06 0.04 -0.04 -0.00 0.06 0.01 55 1 0.11 0.01 0.06 0.20 0.03 0.05 0.12 0.04 0.06 56 1 0.01 0.12 0.00 0.03 0.20 -0.04 -0.01 0.18 -0.03 57 6 -0.02 0.03 0.01 -0.04 0.05 -0.04 0.00 -0.07 -0.04 58 1 0.01 0.13 -0.01 0.03 0.16 -0.02 -0.07 -0.26 0.01 59 1 -0.10 0.05 0.07 -0.13 0.06 0.04 0.18 -0.10 -0.14 60 6 -0.01 0.00 0.00 0.00 0.01 -0.08 -0.02 0.02 -0.01 61 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.09 -0.03 0.01 -0.01 62 6 -0.01 0.00 0.01 0.01 0.01 -0.04 0.12 0.00 -0.00 63 1 -0.03 0.02 0.03 0.02 -0.01 -0.05 0.26 -0.16 -0.21 64 1 -0.04 0.00 -0.03 0.02 -0.00 -0.01 0.32 0.11 0.19 65 6 -0.01 -0.02 0.02 -0.08 -0.00 0.09 0.01 -0.01 -0.06 66 1 -0.05 0.02 0.04 -0.29 0.17 0.16 0.13 -0.09 -0.09 67 1 0.01 -0.04 0.07 0.00 -0.14 0.32 -0.03 0.08 -0.19 68 6 0.01 -0.03 -0.00 0.08 -0.03 0.10 0.01 0.02 0.08 69 1 0.02 -0.02 0.00 0.39 0.08 0.15 0.19 0.08 0.11 70 1 0.01 -0.04 0.01 -0.02 -0.17 0.38 -0.03 -0.09 0.23 71 6 0.01 -0.03 -0.00 -0.01 -0.01 -0.03 -0.02 0.02 0.01 72 1 0.01 -0.03 -0.02 -0.01 -0.01 -0.06 -0.05 0.02 0.00 73 1 0.02 0.04 -0.01 0.05 -0.04 -0.04 -0.01 0.07 0.02 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 -0.01 -0.00 77 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 78 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 79 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 80 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 82 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 83 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 85 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 86 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.01 87 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 88 1 0.01 0.03 0.01 -0.01 -0.04 -0.01 -0.01 0.01 0.00 89 1 0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.00 0.01 0.00 90 1 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 91 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 92 1 -0.02 -0.02 0.01 0.03 0.02 -0.02 -0.00 -0.01 0.01 93 1 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.00 0.01 94 1 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 95 6 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 96 1 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.00 -0.00 0.01 97 1 0.01 -0.01 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.01 98 1 0.02 -0.02 -0.01 -0.03 0.02 0.02 0.00 -0.01 -0.01 99 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 100 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 101 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 102 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 103 1 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 104 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 105 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 106 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 107 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 108 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 109 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 110 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 111 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 67 68 69 A A A Frequencies -- 478.9235 482.8782 513.5789 Red. masses -- 2.1958 2.1511 3.0767 Frc consts -- 0.2967 0.2955 0.4781 IR Inten -- 1.6879 14.8227 72.7066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 -0.03 -0.01 0.01 0.01 0.03 -0.00 2 1 -0.02 0.00 -0.02 -0.01 0.03 -0.03 0.06 0.11 -0.11 3 8 -0.01 -0.02 0.05 -0.01 -0.05 0.10 0.01 0.01 0.02 4 3 0.03 0.00 -0.01 0.02 0.01 -0.01 -0.25 0.11 0.07 5 8 0.00 0.01 0.01 0.01 0.01 0.01 0.17 -0.07 -0.05 6 6 0.00 0.01 -0.00 0.01 0.02 -0.00 0.15 0.10 -0.03 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -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 -0.01 13 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 21 6 -0.02 0.05 -0.08 -0.10 -0.03 0.01 -0.02 -0.01 0.02 22 6 -0.04 0.04 -0.08 -0.07 -0.01 -0.01 -0.03 -0.02 0.02 23 6 -0.07 -0.03 0.00 -0.02 0.01 -0.06 0.01 -0.03 -0.01 24 1 -0.24 0.02 0.10 -0.14 0.05 0.01 0.01 -0.04 -0.01 25 1 -0.12 -0.10 -0.19 -0.06 -0.04 -0.18 0.01 -0.04 -0.01 26 6 0.05 -0.02 0.04 0.06 0.01 -0.02 0.00 -0.01 -0.01 27 6 -0.01 -0.03 0.01 0.00 0.02 -0.04 -0.00 -0.02 0.01 28 1 0.01 -0.03 0.03 0.02 0.01 -0.02 -0.00 -0.03 0.02 29 6 -0.03 0.00 -0.09 0.04 -0.02 0.06 -0.01 -0.00 -0.01 30 1 0.05 0.21 -0.18 -0.07 -0.21 0.17 0.01 0.04 -0.03 31 1 -0.20 -0.08 -0.24 0.19 0.09 0.24 -0.05 -0.02 -0.04 32 6 0.06 -0.05 -0.01 0.10 0.02 -0.05 0.01 -0.01 0.01 33 1 -0.02 -0.04 -0.08 0.10 0.03 -0.06 0.03 -0.00 0.02 34 1 0.13 -0.13 -0.05 0.11 0.03 -0.05 -0.01 0.00 0.02 35 6 0.03 -0.02 0.00 0.06 0.04 -0.05 0.00 -0.01 0.01 36 1 0.03 0.01 -0.01 0.06 0.08 -0.08 0.00 -0.00 0.00 37 6 0.01 0.07 0.02 0.02 -0.07 -0.01 -0.00 0.01 0.01 38 1 -0.08 0.21 0.14 0.08 -0.24 -0.18 -0.02 0.05 0.04 39 1 0.04 0.17 -0.16 -0.06 -0.19 0.18 0.01 0.04 -0.03 40 6 0.03 0.02 0.11 -0.01 0.07 0.01 -0.02 -0.01 -0.01 41 1 0.04 0.10 0.17 0.01 0.19 0.09 -0.01 0.01 0.01 42 1 -0.08 -0.01 0.12 -0.15 0.04 0.01 -0.04 -0.01 -0.01 43 6 0.04 0.02 -0.01 -0.10 -0.02 0.04 0.01 0.00 -0.00 44 1 0.01 0.13 -0.11 -0.06 -0.26 0.22 0.01 0.04 -0.03 45 1 0.19 -0.04 -0.03 -0.39 0.06 0.06 0.06 -0.01 0.00 46 6 0.02 -0.02 0.07 0.01 0.04 -0.02 -0.01 -0.00 0.00 47 1 0.01 -0.08 0.09 0.02 0.01 -0.02 0.00 0.01 -0.01 48 6 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.10 0.00 -0.04 49 1 -0.01 0.01 -0.04 -0.01 0.01 -0.04 -0.16 0.01 -0.10 50 1 0.01 0.04 0.00 0.00 0.03 0.00 -0.13 0.07 -0.01 51 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.09 0.03 0.04 52 1 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.11 0.06 0.07 53 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.05 -0.03 54 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 0.04 0.02 55 1 0.05 0.00 0.03 0.04 0.00 0.03 0.09 0.03 0.14 56 1 0.01 0.05 -0.00 0.01 0.04 -0.00 -0.03 0.18 -0.01 57 6 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.02 -0.06 0.01 58 1 0.01 0.04 -0.00 0.00 0.02 0.00 -0.10 -0.27 0.07 59 1 -0.03 0.02 0.02 -0.02 0.01 0.01 0.17 -0.09 -0.11 60 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.04 0.02 61 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 0.02 62 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 0.02 0.03 63 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.17 -0.10 -0.13 64 1 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.21 0.12 0.16 65 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.05 66 1 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.19 -0.11 -0.11 67 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.03 0.18 -0.23 68 6 0.00 -0.02 0.00 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0.01 0.00 87 6 0.02 0.04 0.03 -0.00 0.03 0.01 -0.01 0.00 -0.00 88 1 0.04 0.23 0.07 -0.02 0.11 0.04 -0.02 -0.02 -0.00 89 1 0.08 -0.05 0.10 -0.00 0.03 0.05 -0.02 0.03 -0.01 90 1 0.08 -0.02 0.09 0.01 -0.03 0.05 -0.02 -0.01 -0.00 91 6 -0.06 -0.04 0.03 0.01 -0.01 0.02 0.03 0.01 0.00 92 1 -0.18 -0.12 0.10 -0.08 -0.06 0.07 0.02 0.01 0.01 93 1 0.03 -0.03 0.08 0.08 0.01 0.06 0.03 0.01 0.01 94 1 0.00 -0.03 0.08 0.05 0.00 0.06 0.03 0.01 0.01 95 6 0.06 -0.02 -0.02 0.03 -0.03 -0.04 -0.00 -0.00 -0.01 96 1 0.09 -0.01 0.06 0.02 -0.02 0.02 -0.02 -0.01 -0.01 97 1 0.06 -0.00 0.10 0.04 -0.04 -0.02 -0.00 -0.02 -0.04 98 1 0.19 -0.08 -0.13 0.06 -0.06 -0.07 -0.03 -0.00 0.01 99 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 100 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 102 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 103 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 104 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 105 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 107 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 108 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 109 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 110 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 111 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 70 71 72 A A A Frequencies -- 542.2407 559.9738 564.1204 Red. masses -- 3.1708 2.9713 4.6868 Frc consts -- 0.5493 0.5489 0.8788 IR Inten -- 26.9248 17.2092 4.2935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.07 -0.06 -0.02 -0.00 0.02 -0.06 0.00 2 1 -0.00 -0.23 0.24 -0.08 0.28 -0.21 0.01 -0.18 0.05 3 8 -0.08 -0.01 -0.02 -0.09 -0.03 -0.00 0.02 0.05 0.00 4 3 -0.03 0.07 0.05 0.07 -0.01 -0.02 -0.04 0.02 0.02 5 8 0.08 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.03 -0.00 6 6 0.05 -0.15 0.05 -0.01 0.20 -0.05 0.04 -0.10 0.02 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 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 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 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 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -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 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 17 1 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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.03 -0.01 -0.03 -0.02 -0.02 0.03 0.03 -0.18 -0.05 22 6 0.23 0.01 -0.17 0.18 0.17 -0.05 -0.08 0.42 0.14 23 6 -0.00 0.01 -0.01 0.01 -0.04 -0.03 -0.01 0.03 0.02 24 1 -0.03 0.04 0.00 -0.02 -0.03 -0.02 0.01 0.04 0.01 25 1 -0.01 0.03 -0.03 0.00 -0.05 -0.05 -0.00 0.06 0.03 26 6 0.00 -0.02 0.03 0.01 -0.01 -0.00 -0.02 -0.01 0.02 27 6 0.00 0.02 -0.02 0.00 -0.02 -0.01 0.01 0.02 -0.01 28 1 0.00 0.02 -0.01 -0.01 -0.04 0.02 0.01 0.03 -0.03 29 6 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.00 30 1 -0.02 -0.07 0.05 -0.01 0.00 0.01 -0.00 -0.03 0.02 31 1 0.07 0.05 0.08 -0.00 0.02 0.02 0.05 0.01 0.02 32 6 0.01 0.01 -0.01 0.04 -0.01 -0.00 -0.04 0.01 0.00 33 1 0.02 0.01 -0.02 0.06 0.01 -0.02 -0.06 0.01 -0.01 34 1 0.04 0.02 -0.03 0.04 0.00 -0.01 -0.03 -0.00 -0.00 35 6 -0.00 0.02 -0.03 0.02 0.02 -0.01 -0.02 0.00 0.00 36 1 0.00 0.02 -0.01 0.01 0.03 -0.03 -0.01 -0.03 0.03 37 6 0.01 -0.02 -0.03 -0.00 0.00 0.00 0.01 -0.01 -0.01 38 1 0.03 -0.08 -0.09 -0.01 -0.02 -0.02 0.03 -0.03 -0.03 39 1 -0.02 -0.06 0.05 -0.01 -0.01 0.02 -0.00 -0.02 0.02 40 6 0.02 0.02 0.02 -0.00 0.01 0.00 0.00 0.00 -0.01 41 1 0.02 0.04 0.01 0.01 0.03 0.03 -0.01 -0.02 -0.04 42 1 -0.00 0.02 0.01 -0.04 0.01 -0.01 0.04 0.01 -0.01 43 6 -0.02 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 44 1 -0.01 -0.07 0.05 -0.00 0.00 0.01 -0.00 -0.04 0.03 45 1 -0.12 0.03 0.00 -0.01 0.01 0.00 -0.06 0.01 -0.01 46 6 0.02 0.02 -0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 47 1 -0.00 -0.01 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.01 48 6 -0.02 -0.00 0.01 -0.01 -0.00 -0.02 0.00 0.00 0.01 49 1 -0.03 -0.01 0.07 -0.01 0.00 -0.10 -0.01 0.00 0.05 50 1 -0.06 -0.06 -0.02 0.03 0.07 0.00 -0.02 -0.03 0.00 51 6 -0.02 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.01 52 1 -0.02 0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 53 6 0.02 0.00 -0.04 -0.03 -0.01 0.03 0.02 -0.00 -0.02 54 6 -0.02 0.03 -0.03 0.02 -0.02 0.03 -0.01 0.01 -0.02 55 1 -0.03 0.03 -0.04 0.06 -0.03 0.07 -0.03 0.02 -0.02 56 1 -0.02 0.01 -0.03 0.02 0.03 0.02 -0.02 -0.01 -0.00 57 6 -0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.01 58 1 -0.03 -0.11 0.04 0.02 0.07 -0.02 -0.03 -0.07 0.02 59 1 0.08 -0.03 -0.05 -0.05 0.02 0.04 0.05 -0.02 -0.03 60 6 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.00 61 1 0.03 -0.03 -0.02 -0.03 0.03 0.02 0.01 -0.01 -0.01 62 6 0.02 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.02 63 1 0.06 -0.04 -0.05 -0.05 0.04 0.04 0.04 -0.03 -0.03 64 1 0.08 0.02 0.10 -0.06 -0.00 -0.09 0.05 0.02 0.07 65 6 -0.02 0.02 -0.02 0.03 -0.02 0.02 -0.02 0.02 -0.01 66 1 0.06 -0.03 -0.04 -0.04 0.02 0.03 0.04 -0.02 -0.03 67 1 -0.05 0.07 -0.10 0.06 -0.04 0.08 -0.04 0.04 -0.07 68 6 0.00 0.02 0.01 -0.02 -0.05 -0.00 0.00 0.02 0.00 69 1 0.04 0.08 0.03 -0.03 -0.09 -0.02 0.01 0.05 0.01 70 1 -0.02 0.02 0.07 0.01 -0.06 -0.04 -0.01 0.03 0.03 71 6 -0.04 0.01 0.02 0.04 -0.02 -0.02 -0.03 0.01 0.02 72 1 -0.03 0.01 0.03 0.05 -0.02 -0.05 -0.02 0.01 0.02 73 1 0.00 -0.51 -0.00 0.05 0.60 0.01 0.01 -0.34 -0.02 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 -0.00 -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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 79 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 80 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 81 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 82 1 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 83 1 0.01 0.00 0.02 0.01 0.01 0.02 0.00 0.00 0.01 84 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 85 1 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 86 6 -0.08 0.00 0.04 -0.00 -0.06 0.08 0.01 -0.10 -0.06 87 6 0.01 0.01 -0.01 0.03 -0.11 0.01 0.05 -0.14 0.06 88 1 0.08 0.03 -0.05 0.07 -0.12 -0.01 0.04 0.09 0.13 89 1 0.07 -0.10 -0.02 0.06 -0.16 0.01 0.09 -0.21 0.16 90 1 0.03 0.13 -0.05 0.04 -0.04 -0.01 0.12 -0.28 0.16 91 6 -0.11 -0.05 -0.02 -0.06 -0.01 -0.03 -0.07 -0.01 0.00 92 1 -0.01 -0.02 -0.09 0.10 0.12 -0.11 -0.08 0.09 0.04 93 1 -0.22 -0.10 -0.07 -0.17 -0.00 -0.09 0.03 0.09 0.02 94 1 -0.10 -0.05 -0.07 -0.19 -0.03 -0.10 -0.23 -0.03 0.02 95 6 -0.02 0.03 0.11 -0.03 0.04 0.07 0.04 -0.02 -0.14 96 1 0.03 0.04 0.15 0.01 0.04 -0.04 0.08 -0.03 -0.31 97 1 -0.01 0.06 0.25 -0.05 0.09 0.10 0.01 0.05 -0.13 98 1 0.11 -0.00 0.02 -0.04 0.11 0.09 -0.01 0.10 -0.07 99 8 -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 1 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 104 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 105 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 106 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 107 1 0.01 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 110 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 111 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 592.5861 618.9498 633.5780 Red. masses -- 1.8206 1.9360 6.7860 Frc consts -- 0.3767 0.4370 1.6050 IR Inten -- 2.7706 5.7969 14.7364 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 -0.24 0.00 0.01 2 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.19 -0.05 0.09 3 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.28 -0.07 -0.05 4 3 -0.00 -0.00 0.00 0.01 0.00 0.00 0.07 0.07 0.04 5 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.02 -0.01 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.06 7 8 0.00 0.00 -0.00 0.02 -0.10 0.00 0.00 0.00 -0.00 8 8 -0.05 -0.05 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.07 0.02 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.01 -0.01 0.04 0.00 -0.01 -0.00 11 1 -0.00 0.00 0.00 0.06 -0.06 0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.09 0.03 -0.12 -0.00 0.00 -0.00 13 1 -0.01 -0.00 0.00 0.38 0.16 -0.24 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 0.12 -0.10 0.18 -0.00 -0.00 0.00 15 6 0.06 -0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 16 1 -0.18 -0.03 0.04 -0.00 -0.00 0.00 0.01 0.00 -0.01 17 1 0.13 -0.31 0.08 0.00 -0.01 0.00 -0.00 0.02 -0.01 18 6 -0.05 -0.01 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.13 -0.07 -0.10 -0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.04 0.09 0.00 0.00 0.01 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.32 0.10 -0.27 22 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.21 -0.04 0.13 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.03 24 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 0.01 25 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.09 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.05 0.04 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 28 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.02 29 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 30 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 0.03 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.07 0.06 32 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 -0.03 0.00 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.11 -0.01 -0.03 34 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.13 -0.00 -0.04 35 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.04 36 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 -0.06 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.03 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.04 -0.08 39 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 40 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 0.04 0.07 41 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 0.09 0.09 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.07 43 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 44 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.02 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.01 -0.02 46 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.05 47 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.08 0.09 48 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 49 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 50 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 51 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 52 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.03 53 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 54 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 55 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 56 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 57 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 0.01 59 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 61 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 62 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 63 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 64 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 65 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 66 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 67 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.02 68 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 69 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.00 70 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.02 71 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 72 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 73 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.12 0.04 74 6 0.13 0.06 0.09 0.00 -0.00 0.00 -0.01 -0.00 -0.00 75 6 -0.02 0.12 -0.06 -0.00 0.00 -0.00 0.00 -0.01 0.00 76 6 0.00 0.00 -0.00 -0.10 -0.02 0.05 -0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 -0.05 0.16 -0.01 -0.00 0.00 0.00 78 1 0.01 0.00 -0.01 -0.20 -0.08 0.22 -0.01 -0.00 0.00 79 1 -0.00 -0.00 -0.00 0.15 -0.03 0.09 -0.00 -0.00 0.00 80 1 -0.00 0.00 -0.00 0.19 -0.15 0.29 0.01 -0.00 0.01 81 1 0.00 -0.01 -0.00 -0.02 0.58 0.15 -0.00 0.01 0.00 82 1 -0.32 -0.09 0.18 -0.01 -0.00 0.00 0.01 0.01 -0.01 83 1 0.31 0.17 0.45 0.01 0.00 0.01 -0.01 -0.01 -0.02 84 1 -0.19 0.38 -0.07 -0.00 0.01 -0.00 0.01 -0.02 0.00 85 1 -0.20 -0.12 0.13 -0.00 -0.00 -0.00 0.01 0.01 -0.00 86 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 -0.01 0.06 87 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.10 0.01 88 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.26 -0.00 89 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.05 0.01 -0.05 90 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.09 -0.03 91 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.16 0.07 0.00 92 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.18 0.11 -0.01 93 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.16 0.08 -0.00 94 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.12 0.07 -0.01 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.02 0.04 96 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 97 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.05 0.01 -0.12 98 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.21 0.10 0.18 99 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 100 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 101 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 -0.02 102 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 103 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 104 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 105 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 106 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.01 107 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.02 108 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 109 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 110 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 111 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 76 77 78 A A A Frequencies -- 654.6397 659.9122 661.2229 Red. masses -- 2.4200 3.7970 3.6690 Frc consts -- 0.6110 0.9742 0.9451 IR Inten -- 5.1425 2.8548 3.3564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 2 1 0.00 0.00 -0.00 -0.01 -0.04 -0.02 0.00 0.03 -0.01 3 8 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 4 3 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 5 8 -0.00 0.00 0.00 -0.04 0.02 0.03 -0.01 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.01 -0.04 -0.09 -0.00 -0.00 -0.02 7 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 -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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.01 -0.00 0.01 0.01 0.02 -0.01 -0.00 -0.01 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.04 0.07 -0.13 24 1 0.00 -0.00 0.00 0.01 0.00 0.02 0.07 -0.01 -0.15 25 1 0.00 -0.00 -0.00 -0.01 0.00 0.05 0.06 0.00 -0.06 26 6 0.00 0.00 -0.00 -0.02 0.01 0.02 0.02 -0.07 -0.07 27 6 0.00 0.00 0.00 0.01 -0.08 -0.03 -0.06 0.25 0.06 28 1 -0.00 0.00 -0.00 0.03 -0.08 -0.03 -0.04 0.22 0.13 29 6 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.13 -0.01 0.01 30 1 0.00 0.00 -0.00 0.01 0.02 0.00 -0.10 -0.18 0.02 31 1 -0.00 -0.00 -0.00 -0.01 0.02 0.00 0.07 -0.03 0.05 32 6 -0.00 -0.00 0.00 -0.01 0.03 -0.01 0.00 -0.06 0.01 33 1 -0.00 -0.00 -0.00 -0.07 0.04 -0.06 0.23 -0.10 0.22 34 1 -0.00 -0.00 0.00 0.02 -0.05 -0.02 -0.11 0.23 0.05 35 6 -0.00 -0.00 0.00 0.06 0.02 -0.01 -0.11 -0.07 -0.03 36 1 -0.00 -0.00 0.00 0.05 -0.03 -0.04 -0.06 0.10 0.13 37 6 -0.00 -0.00 -0.00 -0.01 0.01 0.04 0.07 -0.04 -0.12 38 1 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.12 0.03 39 1 0.00 0.00 -0.00 -0.04 -0.02 0.10 0.11 0.06 -0.30 40 6 0.00 0.00 -0.00 0.00 0.02 0.01 -0.03 -0.10 0.02 41 1 0.00 0.00 0.00 -0.00 -0.07 -0.02 -0.01 0.17 0.08 42 1 -0.00 -0.00 -0.00 0.11 0.05 -0.00 -0.29 -0.15 0.02 43 6 0.00 -0.00 -0.00 -0.03 0.00 -0.03 0.06 0.04 0.10 44 1 0.00 -0.00 0.00 -0.03 0.05 -0.03 0.04 -0.10 0.04 45 1 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.05 -0.03 -0.02 46 6 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 0.13 -0.04 0.11 47 1 -0.00 0.00 -0.00 0.02 -0.04 -0.03 0.01 0.10 0.18 48 6 -0.00 -0.00 -0.00 0.10 -0.04 0.01 0.03 -0.02 -0.02 49 1 0.00 -0.00 -0.00 0.01 -0.01 -0.25 0.00 -0.02 -0.09 50 1 0.00 0.00 0.00 0.07 0.21 0.10 0.02 0.06 0.01 51 6 -0.00 -0.00 -0.00 0.15 -0.03 0.11 0.07 -0.01 0.03 52 1 -0.00 0.00 -0.00 0.20 0.10 -0.05 0.07 0.04 0.01 53 6 -0.00 0.00 0.00 0.02 -0.11 -0.03 -0.01 -0.03 -0.01 54 6 0.00 -0.00 0.00 0.03 -0.05 -0.04 -0.00 -0.01 -0.01 55 1 0.00 -0.00 -0.00 0.24 -0.08 0.15 0.09 -0.02 0.05 56 1 0.00 -0.00 -0.00 -0.04 0.22 -0.00 -0.02 0.09 -0.01 57 6 0.00 0.00 -0.00 -0.12 -0.09 0.07 -0.02 -0.03 0.03 58 1 0.00 0.00 -0.00 -0.08 0.04 0.02 -0.01 0.03 0.00 59 1 -0.00 0.00 0.00 -0.21 -0.08 0.12 -0.08 -0.02 0.04 60 6 0.00 -0.00 -0.00 -0.06 -0.01 -0.13 -0.02 -0.02 -0.02 61 1 -0.00 0.00 -0.00 0.09 0.13 -0.08 0.03 0.04 0.00 62 6 0.00 -0.00 -0.00 -0.02 0.06 -0.09 -0.01 0.00 -0.04 63 1 -0.00 0.00 0.00 0.07 -0.14 -0.17 0.02 -0.06 -0.07 64 1 -0.00 -0.00 -0.00 0.12 0.03 0.12 0.04 0.00 0.02 65 6 0.00 -0.00 0.00 0.07 0.06 0.05 0.03 0.03 0.01 66 1 -0.00 -0.00 0.00 0.12 -0.13 -0.02 0.01 -0.02 -0.00 67 1 0.00 -0.00 0.00 -0.07 0.02 -0.13 -0.01 -0.01 -0.02 68 6 0.00 0.00 0.00 -0.13 -0.03 0.08 -0.04 -0.00 0.02 69 1 -0.00 0.00 -0.00 -0.10 -0.06 0.07 0.00 -0.01 0.02 70 1 0.00 0.00 -0.00 -0.12 -0.05 0.06 -0.05 -0.03 0.04 71 6 0.00 0.00 0.00 -0.03 0.22 0.04 -0.01 0.08 0.00 72 1 -0.00 0.00 0.00 0.08 0.21 -0.02 0.03 0.07 0.01 73 1 -0.00 0.01 0.00 0.06 -0.11 -0.11 0.01 0.04 -0.01 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 79 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 80 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 81 1 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 82 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 83 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 84 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 86 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 -0.01 0.00 -0.00 0.00 -0.00 88 1 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 90 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 91 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 92 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 93 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 94 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 96 1 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 97 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 98 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 99 8 -0.11 0.02 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 100 6 0.09 -0.06 -0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 101 1 0.23 -0.39 -0.34 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 102 6 -0.10 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 103 1 -0.15 0.04 -0.07 -0.01 0.00 -0.00 0.01 0.00 0.01 104 1 0.07 -0.03 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 105 6 0.19 0.01 0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 106 1 -0.23 -0.14 0.11 0.00 0.00 0.00 -0.00 -0.00 -0.00 107 1 0.44 -0.22 0.28 0.00 0.00 0.00 0.00 -0.00 0.00 108 6 -0.05 0.08 0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 -0.06 0.08 0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 110 1 -0.11 0.02 0.05 -0.00 0.01 0.00 0.01 -0.01 -0.00 111 1 -0.21 -0.15 0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 662.4929 663.1576 663.5631 Red. masses -- 3.7806 3.5862 3.9287 Frc consts -- 0.9776 0.9292 1.0192 IR Inten -- 7.0604 0.7182 8.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.01 -0.00 -0.01 0.02 -0.02 0.01 2 1 0.01 -0.01 0.09 0.00 0.02 0.01 0.02 -0.02 0.10 3 8 0.00 0.01 -0.02 0.01 -0.00 0.00 0.02 0.00 -0.01 4 3 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 5 8 0.07 -0.03 -0.05 0.02 -0.01 -0.03 0.08 -0.03 -0.05 6 6 -0.02 0.02 0.16 -0.01 0.02 0.04 -0.02 0.02 0.16 7 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 8 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 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 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0.10 0.03 69 1 0.07 0.05 -0.01 0.31 0.13 0.02 -0.07 0.00 -0.00 70 1 0.01 0.01 0.03 -0.10 -0.14 0.26 0.04 0.06 -0.06 71 6 0.04 0.09 -0.01 -0.04 0.03 -0.08 0.05 0.14 0.02 72 1 -0.05 0.10 0.07 0.06 0.01 0.15 -0.07 0.16 0.02 73 1 -0.11 0.05 0.17 -0.03 0.04 0.05 -0.12 0.03 0.18 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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 79 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 80 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 81 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 83 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 84 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 85 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 86 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 87 6 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 88 1 -0.00 0.04 0.00 -0.00 0.01 0.00 -0.00 0.05 0.00 89 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 90 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 91 6 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 92 1 -0.03 -0.02 0.01 -0.01 -0.00 0.00 -0.04 -0.03 0.01 93 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 94 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 95 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.02 96 1 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 97 1 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 98 1 0.02 -0.01 -0.03 0.00 -0.00 -0.00 0.03 -0.02 -0.04 99 8 -0.03 0.02 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 100 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.01 101 1 -0.00 -0.02 -0.03 -0.00 0.00 0.01 -0.01 0.01 0.01 102 6 0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 103 1 0.07 -0.00 0.08 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 104 1 -0.04 -0.03 0.02 0.01 0.01 -0.00 0.00 0.01 -0.00 105 6 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 106 1 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 0.01 -0.00 107 1 0.02 -0.03 0.02 -0.00 0.01 -0.00 -0.01 0.01 -0.01 108 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 109 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 110 1 0.06 -0.09 -0.02 -0.01 0.02 0.00 -0.01 0.01 0.00 111 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.01 -0.01 82 83 84 A A A Frequencies -- 666.1165 687.9188 693.0906 Red. masses -- 2.3611 4.1198 3.7564 Frc consts -- 0.6173 1.1487 1.0632 IR Inten -- 17.2400 13.4321 12.5710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 0.09 -0.06 -0.00 0.00 0.00 2 1 0.00 -0.00 0.01 -0.01 -0.02 0.02 -0.00 -0.00 -0.00 3 8 -0.00 0.00 -0.00 -0.01 -0.05 0.05 -0.00 -0.00 0.00 4 3 -0.03 0.03 -0.01 0.00 0.01 0.00 0.01 0.02 -0.04 5 8 0.01 -0.00 -0.01 0.02 0.02 -0.01 -0.00 0.00 0.00 6 6 -0.00 0.00 0.02 -0.00 -0.07 0.05 0.00 0.00 -0.00 7 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.17 -0.13 0.19 9 6 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0.00 -0.00 -0.00 0.01 -0.00 0.16 -0.20 -0.00 83 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.17 0.22 -0.14 84 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.26 0.26 -0.24 85 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 0.01 0.18 86 6 0.00 -0.00 -0.00 0.02 -0.01 0.03 0.00 -0.00 0.00 87 6 0.00 0.00 0.00 0.01 -0.07 0.01 0.00 -0.00 0.00 88 1 -0.00 0.00 0.00 0.01 -0.12 -0.00 0.00 -0.00 -0.00 89 1 -0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 -0.00 0.00 90 1 -0.00 -0.00 0.00 -0.00 -0.06 -0.01 0.00 -0.00 -0.00 91 6 0.00 0.00 0.00 0.06 0.03 -0.00 0.00 0.00 -0.00 92 1 -0.00 -0.00 0.00 0.11 0.07 -0.03 0.00 0.00 -0.00 93 1 0.00 0.00 0.00 0.03 0.03 -0.02 0.00 0.00 -0.00 94 1 0.00 0.00 0.00 0.03 0.02 -0.03 0.00 0.00 -0.00 95 6 0.00 -0.00 -0.00 -0.03 0.02 0.06 -0.00 0.00 0.00 96 1 -0.00 -0.00 -0.00 -0.04 0.02 0.03 -0.00 0.00 0.00 97 1 0.00 -0.00 -0.00 -0.04 0.03 0.03 -0.00 0.00 0.00 98 1 -0.00 0.00 -0.00 -0.07 0.05 0.09 -0.00 0.00 0.00 99 8 0.16 -0.09 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 100 6 0.05 -0.01 0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 101 1 0.02 0.07 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 102 6 -0.12 -0.08 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 103 1 -0.36 0.01 -0.39 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 104 1 0.19 0.14 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 105 6 0.02 0.05 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 106 1 0.22 0.10 0.05 0.00 0.00 0.00 0.01 0.00 0.00 107 1 -0.08 0.12 -0.10 0.00 0.00 -0.00 -0.00 0.00 -0.00 108 6 -0.14 0.06 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 109 1 0.25 0.08 -0.19 0.00 0.00 -0.00 0.00 0.00 -0.00 110 1 -0.32 0.44 0.08 -0.00 0.00 0.00 -0.00 0.01 0.00 111 1 -0.00 0.06 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 706.1096 737.1472 745.8811 Red. masses -- 5.4675 4.1484 4.5901 Frc consts -- 1.6061 1.3281 1.5046 IR Inten -- 15.5406 4.4508 9.3350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.02 0.13 2 1 0.00 -0.00 -0.00 0.02 -0.08 -0.11 -0.02 0.11 0.03 3 8 0.00 0.00 -0.00 0.04 0.01 0.05 -0.09 -0.00 -0.06 4 3 -0.02 -0.02 -0.01 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 5 8 -0.00 0.00 0.00 -0.02 0.03 0.04 -0.03 0.00 0.04 6 6 -0.00 0.00 -0.00 0.06 -0.07 -0.16 0.04 0.01 -0.16 7 8 0.19 0.28 -0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.17 -0.21 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.19 -0.38 -0.23 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.01 -0.11 -0.13 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.04 0.12 0.10 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.16 0.11 0.16 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.06 -0.21 -0.11 -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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 17 1 -0.00 0.00 -0.00 -0.00 0.01 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.11 0.02 -0.04 0.17 -0.00 0.07 22 6 0.00 -0.00 0.00 -0.03 0.02 -0.08 0.06 -0.03 0.13 23 6 0.00 -0.00 -0.00 0.02 -0.03 -0.04 -0.02 0.04 0.05 24 1 0.00 -0.00 -0.00 0.01 -0.03 -0.04 -0.02 0.05 0.06 25 1 0.00 -0.00 -0.00 0.01 -0.03 -0.04 -0.02 0.05 0.06 26 6 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.03 0.04 27 6 0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.01 0.03 0.02 28 1 0.00 -0.00 -0.00 -0.01 -0.04 0.02 0.01 0.06 -0.02 29 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 30 1 0.00 0.00 -0.00 -0.01 -0.03 0.01 0.02 0.05 -0.00 31 1 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.02 0.01 -0.00 32 6 -0.00 0.00 -0.00 -0.06 0.02 -0.00 0.09 -0.04 0.01 33 1 -0.00 0.00 0.00 -0.06 0.02 0.00 0.10 -0.03 0.00 34 1 -0.00 0.00 0.00 -0.06 0.02 0.00 0.11 -0.04 0.00 35 6 -0.00 -0.00 0.00 -0.04 -0.00 0.01 0.06 0.00 -0.01 36 1 0.00 -0.00 0.00 -0.03 -0.04 0.04 0.05 0.07 -0.06 37 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.00 -0.03 38 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.03 -0.00 -0.02 39 1 0.00 0.00 0.00 -0.01 -0.00 0.02 0.02 0.00 -0.04 40 6 -0.00 -0.00 -0.00 0.06 0.04 0.05 -0.09 -0.07 -0.06 41 1 -0.00 -0.00 0.00 0.06 0.05 0.05 -0.09 -0.06 -0.07 42 1 0.00 -0.00 -0.00 0.05 0.04 0.05 -0.09 -0.07 -0.07 43 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 44 1 0.00 0.00 0.00 0.01 -0.03 0.01 -0.02 0.05 -0.01 45 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.04 0.02 46 6 -0.00 0.00 -0.00 0.03 -0.00 0.04 -0.04 0.00 -0.07 47 1 0.00 0.00 -0.00 -0.00 -0.06 0.08 -0.00 0.09 -0.11 48 6 0.00 0.00 0.00 -0.09 -0.05 -0.09 -0.04 -0.03 -0.05 49 1 0.00 0.00 0.00 -0.11 -0.05 -0.10 -0.05 -0.03 -0.06 50 1 0.00 0.00 0.00 -0.10 -0.05 -0.09 -0.06 -0.03 -0.06 51 6 0.00 0.00 0.00 -0.07 -0.02 -0.04 -0.04 -0.01 -0.03 52 1 0.00 -0.00 -0.00 -0.12 0.04 0.03 -0.06 0.03 -0.00 53 6 0.00 -0.00 -0.00 0.05 -0.04 -0.05 0.04 -0.02 -0.05 54 6 0.00 -0.00 0.00 0.09 -0.14 0.17 0.07 -0.11 0.12 55 1 0.00 -0.00 0.00 0.07 -0.14 0.20 0.06 -0.11 0.13 56 1 -0.00 -0.00 0.00 0.08 -0.14 0.19 0.07 -0.11 0.13 57 6 -0.00 -0.00 0.00 -0.03 -0.02 -0.00 -0.04 -0.02 0.00 58 1 -0.00 -0.00 -0.00 -0.04 0.01 -0.03 -0.06 -0.01 -0.03 59 1 0.00 -0.00 -0.00 -0.08 -0.01 0.01 -0.06 -0.01 -0.00 60 6 -0.00 0.00 0.00 -0.02 -0.03 0.13 -0.02 -0.02 0.10 61 1 -0.00 0.00 0.00 -0.18 0.07 0.17 -0.13 0.05 0.14 62 6 -0.00 0.00 0.00 0.01 0.03 0.04 0.01 0.04 0.03 63 1 0.00 -0.00 -0.00 -0.01 0.06 0.07 -0.00 0.06 0.03 64 1 0.00 0.00 0.00 -0.00 0.04 0.02 0.01 0.07 0.01 65 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.02 66 1 -0.00 -0.00 -0.00 -0.08 0.04 -0.01 -0.05 0.04 -0.01 67 1 -0.00 0.00 -0.00 -0.03 -0.03 0.01 -0.01 -0.01 0.01 68 6 -0.00 -0.00 0.00 0.10 0.16 -0.05 0.05 0.08 -0.03 69 1 -0.00 0.00 0.00 0.09 0.18 -0.05 0.04 0.09 -0.02 70 1 -0.00 0.00 0.00 0.10 0.17 -0.06 0.05 0.08 -0.03 71 6 -0.00 -0.00 0.00 0.01 0.11 0.00 0.01 0.05 -0.01 72 1 0.00 -0.00 -0.00 -0.14 0.13 0.08 -0.06 0.07 0.02 73 1 0.00 -0.00 -0.00 0.18 -0.21 -0.20 0.16 0.02 -0.18 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 -0.16 -0.25 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 6 -0.17 0.05 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 78 1 -0.20 -0.08 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 79 1 -0.18 -0.25 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 80 1 0.12 0.12 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 81 1 -0.23 0.04 0.13 -0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 83 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 84 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 85 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 86 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 87 6 -0.00 0.00 -0.00 0.02 -0.11 0.01 -0.02 0.17 -0.01 88 1 -0.00 0.00 -0.00 0.02 -0.12 0.00 -0.03 0.16 -0.01 89 1 -0.00 0.00 -0.00 0.02 -0.11 0.01 -0.03 0.19 -0.02 90 1 -0.00 0.00 -0.00 0.01 -0.11 0.01 -0.03 0.19 -0.02 91 6 -0.00 -0.00 0.00 0.09 0.05 -0.01 -0.15 -0.08 0.02 92 1 -0.00 -0.00 0.00 0.11 0.06 -0.02 -0.15 -0.08 0.02 93 1 -0.00 -0.00 0.00 0.10 0.05 -0.01 -0.16 -0.09 0.02 94 1 -0.00 -0.00 0.00 0.10 0.05 -0.02 -0.17 -0.08 0.02 95 6 0.00 -0.00 -0.00 -0.05 0.04 0.09 0.08 -0.06 -0.14 96 1 0.00 -0.00 -0.00 -0.06 0.04 0.10 0.09 -0.06 -0.17 97 1 0.00 -0.00 -0.00 -0.05 0.04 0.10 0.08 -0.07 -0.17 98 1 0.00 -0.00 -0.00 -0.06 0.04 0.10 0.07 -0.06 -0.14 99 8 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 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 102 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 103 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 104 1 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 105 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 106 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 107 1 -0.00 0.00 -0.01 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 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 110 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 111 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 775.8761 788.2902 801.8356 Red. masses -- 4.5942 3.3291 3.4264 Frc consts -- 1.6295 1.2189 1.2980 IR Inten -- 2.5593 0.3935 6.6859 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.16 -0.05 0.00 0.01 -0.00 -0.01 0.21 0.04 2 1 -0.03 -0.15 -0.01 0.00 0.02 0.01 0.07 0.19 -0.03 3 8 0.03 0.06 0.01 0.01 -0.01 -0.00 0.01 -0.05 -0.01 4 3 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 5 8 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 6 6 0.01 0.05 -0.00 -0.04 0.02 0.09 -0.02 -0.07 -0.00 7 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 1 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -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 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 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0.02 -0.02 -0.01 -0.10 0.11 0.11 -0.02 0.07 0.02 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 79 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 80 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 81 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 82 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 83 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 84 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 85 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 86 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 87 6 0.01 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 88 1 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 0.02 -0.08 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 90 1 0.02 -0.08 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 91 6 0.05 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 92 1 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 93 1 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 94 1 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 95 6 -0.03 0.02 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 96 1 -0.03 0.03 0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 97 1 -0.03 0.02 0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 98 1 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 99 8 -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 1 -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 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 104 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 105 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 106 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 107 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 108 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 109 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 110 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 111 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 91 92 93 A A A Frequencies -- 808.6616 813.5060 823.3267 Red. masses -- 1.2264 1.5635 2.6434 Frc consts -- 0.4725 0.6096 1.0557 IR Inten -- 2.2546 15.5770 0.5961 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 -0.01 -0.01 -0.01 2 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 3 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 4 3 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 8 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 0.01 0.01 -0.01 7 8 0.02 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 6 -0.01 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.01 0.31 0.21 0.00 -0.02 -0.02 0.00 0.00 0.00 11 1 0.12 -0.30 0.10 -0.01 0.02 -0.01 0.00 -0.00 0.00 12 6 -0.02 -0.02 0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.00 13 1 -0.13 -0.06 0.10 0.01 0.00 -0.01 -0.00 0.00 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0.12 -0.00 -0.07 69 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 -0.11 -0.11 70 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.17 -0.10 -0.14 71 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.14 0.01 72 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.14 0.07 73 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.12 0.01 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 -0.03 -0.00 -0.09 0.00 0.00 0.01 0.00 -0.00 -0.00 77 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 78 1 -0.27 -0.27 0.37 0.02 0.02 -0.03 -0.00 -0.00 0.00 79 1 0.47 0.25 0.10 -0.04 -0.02 -0.01 0.00 0.00 -0.00 80 1 0.25 -0.11 -0.02 -0.02 0.01 0.00 0.00 -0.00 0.00 81 1 -0.11 0.08 0.15 0.01 -0.00 -0.01 0.00 0.00 0.00 82 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 83 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 84 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 85 1 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 86 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 87 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 89 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.01 90 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.01 91 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 92 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 93 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 94 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 95 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 96 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.04 97 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.04 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 99 8 -0.01 0.01 -0.00 -0.10 0.08 -0.01 -0.00 0.00 -0.00 100 6 0.00 -0.00 -0.00 0.01 -0.02 -0.05 0.00 -0.00 -0.00 101 1 -0.00 0.00 -0.00 -0.04 0.04 -0.04 -0.00 0.00 -0.00 102 6 0.00 0.00 0.00 0.03 0.02 0.05 0.00 -0.00 -0.00 103 1 -0.00 0.00 -0.00 -0.08 0.08 -0.06 -0.00 0.00 0.00 104 1 0.01 -0.00 -0.00 0.26 -0.01 -0.00 -0.00 -0.00 0.00 105 6 0.00 -0.01 0.00 0.01 -0.09 -0.01 0.00 -0.00 -0.00 106 1 0.02 0.01 0.01 0.32 0.24 0.17 0.00 0.00 0.00 107 1 -0.01 0.01 -0.02 -0.20 0.07 -0.36 -0.00 0.00 -0.00 108 6 0.00 -0.00 0.01 0.03 -0.07 0.07 0.00 -0.00 0.00 109 1 0.01 -0.00 -0.02 0.27 -0.08 -0.41 0.00 -0.00 -0.00 110 1 -0.01 0.02 0.01 -0.11 0.42 0.17 0.00 0.00 0.00 111 1 0.02 -0.00 -0.00 0.18 -0.06 -0.02 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 826.0911 831.4686 836.6465 Red. masses -- 2.6510 2.5980 2.8212 Frc consts -- 1.0659 1.0582 1.1635 IR Inten -- 3.7011 2.7317 5.5716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.00 -0.01 0.00 -0.04 0.13 -0.00 2 1 -0.00 -0.01 -0.01 -0.00 0.00 -0.03 0.00 0.09 -0.00 3 8 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.04 0.01 4 3 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 5 8 -0.00 0.00 -0.00 -0.03 0.01 0.01 -0.00 0.01 0.00 6 6 -0.00 -0.01 0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 -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 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 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 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 -0.04 -0.00 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.02 23 6 -0.04 -0.02 -0.02 0.01 0.01 -0.00 0.02 -0.10 0.01 24 1 0.09 -0.05 -0.09 -0.01 0.03 0.01 -0.03 -0.30 0.07 25 1 0.00 -0.07 0.13 0.00 0.03 -0.03 0.01 -0.29 -0.01 26 6 -0.04 0.02 -0.05 0.00 -0.00 0.01 0.04 0.08 -0.09 27 6 -0.09 0.02 -0.00 0.02 -0.01 -0.01 -0.02 0.10 0.13 28 1 -0.29 -0.01 -0.06 0.05 -0.01 0.00 0.02 0.06 0.23 29 6 0.06 0.13 0.04 -0.02 -0.02 -0.00 0.10 -0.03 -0.01 30 1 -0.00 0.18 0.07 -0.02 -0.02 -0.00 0.29 -0.07 -0.13 31 1 0.01 0.16 0.06 -0.02 -0.02 -0.00 0.12 -0.12 -0.11 32 6 -0.01 -0.09 0.04 0.00 0.01 -0.00 -0.04 0.07 -0.07 33 1 -0.06 -0.17 0.19 0.01 0.02 -0.03 -0.00 0.04 -0.01 34 1 -0.14 -0.07 0.13 0.02 -0.01 -0.02 -0.06 0.17 -0.08 35 6 0.13 -0.05 -0.06 -0.01 0.01 0.01 -0.07 -0.04 -0.01 36 1 0.10 -0.13 -0.15 -0.01 0.04 0.04 -0.09 -0.15 -0.09 37 6 -0.10 -0.02 -0.04 0.02 0.00 -0.01 -0.00 -0.01 0.11 38 1 -0.26 0.00 -0.06 0.05 -0.00 -0.01 0.01 0.05 0.18 39 1 -0.29 -0.01 -0.15 0.05 -0.00 0.02 0.09 0.03 0.06 40 6 0.04 0.11 -0.03 -0.01 -0.02 0.01 0.07 0.02 0.01 41 1 0.02 0.09 -0.12 -0.01 -0.04 0.02 0.09 0.14 0.07 42 1 0.09 0.18 -0.13 -0.00 -0.03 0.02 -0.03 -0.05 0.13 43 6 0.05 -0.12 -0.01 -0.00 0.02 0.01 -0.11 0.04 -0.08 44 1 0.01 -0.16 -0.13 0.01 0.04 0.04 -0.15 0.02 -0.22 45 1 0.07 -0.18 -0.08 -0.00 0.04 0.03 -0.05 -0.02 -0.13 46 6 0.04 0.03 0.12 -0.02 -0.00 -0.02 0.04 -0.08 -0.03 47 1 -0.04 0.04 0.18 -0.01 0.00 -0.02 0.16 -0.24 -0.09 48 6 0.02 -0.01 -0.03 0.06 -0.08 -0.07 0.01 -0.00 -0.01 49 1 0.05 -0.02 -0.01 0.17 -0.09 -0.15 0.01 -0.00 0.01 50 1 0.05 -0.04 -0.04 0.15 -0.05 -0.06 0.03 -0.03 -0.02 51 6 -0.03 0.00 -0.03 -0.12 -0.06 -0.04 -0.01 0.01 -0.02 52 1 -0.03 0.05 -0.05 -0.14 -0.12 0.02 -0.01 0.04 -0.04 53 6 0.01 0.01 0.00 0.06 -0.01 0.01 0.01 0.01 -0.00 54 6 0.01 0.01 0.01 -0.05 0.05 0.06 0.01 0.00 0.00 55 1 -0.04 0.01 -0.01 -0.21 0.07 0.16 -0.02 0.01 -0.01 56 1 0.03 -0.04 0.00 -0.10 -0.02 0.19 0.02 -0.03 -0.01 57 6 -0.02 -0.02 0.03 0.05 -0.01 0.11 -0.02 -0.01 0.02 58 1 -0.02 -0.03 0.05 0.11 -0.06 0.23 -0.02 -0.01 0.02 59 1 -0.01 -0.02 0.05 0.21 -0.03 0.28 -0.02 -0.01 0.02 60 6 0.02 0.02 0.01 0.01 0.11 -0.10 0.01 0.01 0.01 61 1 0.06 0.07 0.03 0.08 0.23 -0.06 0.04 0.04 0.02 62 6 -0.00 -0.00 -0.05 -0.02 -0.12 -0.10 -0.00 0.00 -0.03 63 1 0.00 0.03 -0.07 -0.02 -0.19 -0.05 0.00 0.03 -0.05 64 1 -0.00 0.02 -0.06 -0.02 -0.16 -0.07 0.00 0.02 -0.03 65 6 0.03 0.02 0.01 -0.03 0.13 -0.01 0.02 0.01 0.01 66 1 0.08 0.07 0.03 0.09 0.22 0.02 0.05 0.04 0.02 67 1 0.06 0.06 0.02 0.01 0.21 -0.01 0.03 0.02 0.01 68 6 -0.03 0.01 0.03 0.02 0.02 0.04 -0.01 0.01 0.01 69 1 -0.06 0.04 0.04 -0.16 0.04 0.05 -0.03 0.03 0.02 70 1 -0.04 0.05 0.03 0.06 0.10 -0.09 -0.02 0.04 0.02 71 6 -0.01 -0.05 0.01 0.03 -0.04 0.08 -0.01 -0.03 0.01 72 1 0.01 -0.05 0.03 0.14 -0.06 0.29 -0.01 -0.03 0.02 73 1 -0.01 -0.06 -0.01 0.01 0.00 -0.05 -0.01 -0.02 0.01 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 80 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 81 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 82 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 83 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 84 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 85 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 86 6 0.02 -0.01 0.03 -0.00 0.00 -0.00 0.03 -0.01 0.04 87 6 0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 88 1 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.01 89 1 -0.02 0.06 -0.02 0.00 -0.00 0.00 -0.02 0.08 -0.03 90 1 -0.02 0.06 -0.02 0.00 -0.00 0.00 -0.03 0.08 -0.02 91 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 -0.03 -0.02 0.01 92 1 0.02 0.02 -0.01 -0.00 -0.00 0.00 0.03 0.02 -0.02 93 1 -0.06 -0.02 -0.01 0.00 0.00 0.00 -0.08 -0.02 -0.01 94 1 -0.06 -0.02 -0.01 0.00 0.00 0.00 -0.08 -0.03 -0.02 95 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.03 -0.02 -0.02 96 1 0.02 -0.02 -0.06 -0.00 0.00 0.00 0.02 -0.02 -0.08 97 1 0.02 -0.01 -0.06 -0.00 0.00 0.00 0.02 -0.02 -0.08 98 1 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.03 0.02 0.02 99 8 -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 1 -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 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 104 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 105 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 107 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 108 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 109 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 110 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 111 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 849.0854 876.7895 877.3458 Red. masses -- 1.4596 1.5636 2.5837 Frc consts -- 0.6200 0.7082 1.1718 IR Inten -- 6.3956 5.1412 29.1308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.02 0.02 0.04 0.11 0.17 2 1 0.00 0.00 -0.00 0.01 0.03 0.01 0.09 0.23 0.07 3 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.05 4 3 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 5 8 -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 -0.00 -0.00 -0.00 -0.02 -0.03 -0.03 7 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.05 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 15 6 -0.05 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 16 1 0.20 -0.04 0.04 -0.01 0.00 -0.00 0.02 -0.02 -0.02 17 1 -0.12 0.20 -0.08 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 18 6 0.07 0.01 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 19 1 -0.27 -0.13 -0.20 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 0.08 0.44 0.00 0.00 0.01 0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.06 -0.05 0.01 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 23 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.04 -0.00 24 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 25 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.08 0.06 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.08 27 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.04 0.00 0.01 28 1 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.12 -0.04 0.05 29 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.05 0.04 -0.01 30 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.07 -0.04 -0.01 31 1 0.00 -0.00 0.00 0.01 0.01 0.00 0.08 0.07 0.03 32 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 0.01 33 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.05 0.04 34 1 0.00 0.00 -0.00 0.02 0.01 -0.01 0.12 0.03 -0.05 35 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.02 -0.05 36 1 -0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.06 -0.08 -0.18 37 6 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.04 0.02 0.05 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.02 39 1 0.00 -0.00 0.00 -0.02 0.00 0.01 -0.12 -0.01 0.06 40 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.05 -0.04 -0.05 41 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.07 0.05 -0.15 42 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.09 -0.04 -0.08 43 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 44 1 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.13 -0.09 45 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.04 0.01 -0.02 46 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.08 0.04 0.01 47 1 0.00 -0.00 -0.00 0.02 0.01 -0.01 0.17 0.12 -0.07 48 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.02 50 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 51 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 52 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 53 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 56 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 57 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 58 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 59 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 60 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.01 62 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 63 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 64 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 66 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 67 1 -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 0.01 69 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 70 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 71 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 72 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 73 1 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 0.17 -0.00 74 6 -0.02 -0.08 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 75 6 0.12 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 -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 1 0.01 0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 79 1 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 80 1 -0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 81 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 82 1 0.03 -0.14 -0.00 -0.01 -0.01 0.00 0.04 0.00 0.00 83 1 -0.08 0.07 -0.04 0.00 0.00 0.01 -0.02 -0.00 -0.02 84 1 -0.26 0.34 -0.14 -0.01 0.01 -0.00 0.00 -0.00 -0.00 85 1 -0.05 -0.28 0.46 -0.00 -0.01 0.01 -0.00 0.01 -0.02 86 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.08 0.03 -0.12 87 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.09 -0.03 88 1 0.00 -0.00 -0.00 0.00 0.03 0.00 0.00 0.18 0.03 89 1 -0.00 0.00 -0.00 0.01 -0.03 0.01 0.06 -0.20 0.09 90 1 -0.00 0.00 -0.00 0.01 -0.03 0.01 0.08 -0.21 0.07 91 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.05 0.05 -0.05 92 1 0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.17 -0.12 0.07 93 1 -0.00 -0.00 -0.00 0.03 0.01 0.01 0.22 0.05 0.05 94 1 -0.00 -0.00 -0.00 0.03 0.01 0.01 0.22 0.08 0.06 95 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.07 0.04 0.04 96 1 0.00 0.00 -0.00 -0.01 0.01 0.03 -0.04 0.06 0.23 97 1 0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.04 0.03 0.22 98 1 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.13 -0.08 -0.13 99 8 0.00 0.00 0.00 -0.02 -0.02 -0.06 0.01 0.01 0.01 100 6 -0.00 0.00 0.00 0.02 -0.08 0.00 -0.00 0.02 0.00 101 1 0.00 -0.00 -0.00 -0.13 0.24 0.15 0.03 -0.06 -0.04 102 6 0.00 -0.00 0.00 -0.03 0.06 -0.05 0.01 -0.01 0.01 103 1 -0.00 -0.00 -0.00 0.20 -0.05 0.22 -0.04 0.01 -0.05 104 1 0.01 -0.00 -0.00 -0.31 -0.17 -0.04 0.08 0.03 0.01 105 6 -0.00 0.00 -0.00 0.05 -0.07 0.09 -0.01 0.02 -0.02 106 1 -0.01 -0.01 -0.01 0.44 0.02 0.01 -0.10 -0.01 -0.01 107 1 0.01 -0.00 0.00 -0.22 0.20 -0.08 0.05 -0.05 0.02 108 6 -0.00 0.00 -0.00 -0.02 0.11 0.03 0.00 -0.02 -0.01 109 1 0.00 0.00 0.00 -0.34 0.08 0.09 0.08 -0.02 -0.02 110 1 -0.00 -0.00 -0.00 0.20 -0.14 0.10 -0.05 0.03 -0.02 111 1 -0.00 -0.00 0.01 0.25 0.02 -0.26 -0.06 -0.00 0.06 100 101 102 A A A Frequencies -- 885.7053 888.2806 899.8509 Red. masses -- 1.7807 2.0329 1.6358 Frc consts -- 0.8230 0.9451 0.7804 IR Inten -- 14.1904 13.6788 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 2 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 3 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 3 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 8 -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 0.01 0.00 -0.02 7 8 0.01 -0.10 -0.04 -0.00 0.02 0.01 -0.00 -0.00 -0.00 8 8 -0.01 -0.00 -0.03 -0.05 -0.03 -0.11 -0.00 0.00 -0.00 9 6 -0.02 -0.07 -0.05 0.01 0.02 0.01 0.00 -0.00 -0.00 10 1 0.00 0.15 0.13 0.00 -0.04 -0.03 0.00 0.00 0.00 11 1 0.19 -0.22 0.01 -0.04 0.05 -0.00 0.00 -0.00 -0.00 12 6 0.07 0.06 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 13 1 -0.23 -0.14 0.11 0.06 0.03 -0.03 -0.00 -0.00 0.00 14 1 0.05 0.23 -0.30 -0.01 -0.06 0.08 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.02 0.04 -0.04 0.09 0.00 -0.00 0.00 16 1 0.05 -0.02 0.01 0.26 -0.13 -0.01 0.00 -0.00 0.00 17 1 -0.01 0.02 -0.01 -0.07 0.15 -0.07 0.00 0.00 0.00 18 6 -0.01 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0.00 0.00 0.01 0.01 -0.00 0.01 37 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 40 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 42 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 43 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 45 1 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 -0.01 -0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 48 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.11 -0.06 49 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.07 0.39 50 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.09 -0.31 -0.21 51 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 52 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 0.07 53 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 -0.01 54 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.05 55 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 0.02 56 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.04 57 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.08 -0.10 -0.04 58 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.25 0.35 -0.14 59 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.31 -0.04 0.26 60 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 61 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.05 0.03 62 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.04 -0.02 63 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.09 -0.04 64 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.10 0.03 65 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.01 0.06 66 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.14 -0.21 -0.03 67 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.20 -0.17 68 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 0.02 69 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.12 0.00 70 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.03 -0.08 71 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.01 72 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.14 0.01 -0.09 73 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.03 -0.07 -0.03 74 6 0.01 0.00 0.03 0.02 -0.01 0.16 -0.00 0.00 0.00 75 6 -0.01 0.02 0.01 -0.02 0.12 0.04 0.00 0.00 0.00 76 6 -0.11 0.03 0.04 0.03 -0.01 -0.01 -0.00 0.00 0.00 77 6 0.07 0.10 0.07 -0.02 -0.02 -0.02 0.00 0.00 0.00 78 1 -0.04 -0.15 0.01 0.01 0.04 -0.00 0.00 -0.00 -0.00 79 1 -0.12 0.19 0.11 0.03 -0.05 -0.03 -0.00 0.00 0.00 80 1 -0.17 0.44 -0.26 0.05 -0.11 0.06 -0.00 0.00 -0.00 81 1 -0.01 -0.40 -0.08 0.00 0.10 0.02 0.00 -0.00 -0.00 82 1 0.12 0.03 0.01 0.60 0.14 0.06 0.00 0.00 0.00 83 1 -0.04 -0.04 -0.06 -0.22 -0.17 -0.33 -0.00 -0.00 -0.00 84 1 0.02 -0.04 -0.00 0.04 -0.16 -0.04 -0.00 0.00 -0.00 85 1 0.03 0.07 -0.00 0.12 0.30 -0.02 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 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 89 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 90 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 91 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 92 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 93 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 94 1 -0.00 -0.00 -0.00 -0.01 -0.00 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 97 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 98 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 99 8 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 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 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 1 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 104 1 0.01 0.01 0.00 -0.00 -0.02 -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 1 -0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 107 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 108 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 109 1 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 110 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 111 1 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 902.1290 902.9119 904.2763 Red. masses -- 1.5577 1.5535 1.5647 Frc consts -- 0.7469 0.7462 0.7538 IR Inten -- 0.4093 0.0657 0.9046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.02 2 1 -0.00 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.03 0.01 3 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 3 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 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 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 8 -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 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 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 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 22 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 23 6 0.03 -0.04 0.01 -0.03 0.02 -0.01 0.02 0.04 0.01 24 1 -0.07 -0.01 0.07 0.06 0.00 -0.06 -0.07 0.07 0.07 25 1 0.00 -0.06 -0.10 -0.00 0.05 0.08 -0.00 -0.01 -0.10 26 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.02 27 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.01 28 1 -0.05 -0.03 0.05 0.04 0.02 -0.03 -0.02 0.03 -0.08 29 6 -0.03 0.03 0.00 0.02 -0.02 -0.02 0.00 -0.03 0.10 30 1 -0.02 -0.05 0.01 -0.00 -0.01 0.00 0.13 0.31 -0.05 31 1 0.00 0.06 0.05 0.03 -0.01 -0.01 -0.22 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0.02 0.03 0.02 0.02 0.05 0.00 0.00 0.01 69 1 -0.09 -0.04 0.01 -0.15 -0.07 0.01 -0.03 -0.01 0.00 70 1 0.04 0.08 -0.06 0.07 0.12 -0.11 0.01 0.02 -0.02 71 6 0.01 -0.00 0.01 0.01 -0.00 0.02 0.00 0.00 0.00 72 1 -0.05 0.01 -0.01 -0.07 0.01 -0.01 -0.01 0.00 0.00 73 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.03 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 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 79 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 81 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 82 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 83 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 84 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 85 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 86 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 87 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 88 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 0.00 89 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 90 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 91 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 92 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 93 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 94 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.01 0.01 95 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 96 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.02 97 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 98 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 99 8 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 1 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 104 1 0.00 0.01 0.00 -0.00 -0.01 -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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 107 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 108 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 110 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 111 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 905.0764 906.2304 916.0996 Red. masses -- 1.5533 1.5470 2.9432 Frc consts -- 0.7497 0.7485 1.4553 IR Inten -- 0.0469 0.0715 6.4250 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 1 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 3 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 3 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 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 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 9 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 19 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.12 -0.01 -0.04 -0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 0.31 -0.04 -0.32 0.01 0.00 -0.01 25 1 0.00 0.00 0.00 0.01 0.05 0.44 0.00 0.00 0.01 26 6 0.00 0.00 -0.00 -0.03 -0.00 -0.01 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 0.06 0.00 0.03 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.02 -0.05 0.08 0.00 -0.00 0.00 30 1 0.01 0.01 -0.00 0.20 0.23 -0.09 0.00 0.00 -0.00 31 1 -0.01 -0.01 -0.01 -0.25 -0.17 -0.15 -0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 0.05 0.04 0.00 -0.00 0.00 0.00 33 1 0.00 -0.00 0.01 -0.06 0.05 -0.08 -0.01 0.00 -0.00 34 1 -0.01 0.01 -0.00 0.11 -0.08 -0.02 0.00 -0.00 -0.00 35 6 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 0.00 -0.00 36 1 0.00 -0.00 0.00 -0.02 0.06 -0.08 -0.00 -0.00 -0.00 37 6 -0.00 0.01 -0.00 -0.05 -0.01 -0.02 -0.00 0.00 -0.00 38 1 0.01 -0.01 -0.01 -0.08 0.01 -0.00 0.00 -0.00 -0.01 39 1 -0.01 -0.01 0.02 0.02 0.01 -0.03 -0.01 -0.00 0.01 40 6 0.00 -0.00 -0.00 0.03 -0.02 0.03 0.00 -0.00 -0.00 41 1 0.00 0.01 0.00 0.04 0.06 0.07 0.00 0.01 0.01 42 1 -0.01 -0.01 0.00 -0.07 -0.04 0.02 -0.01 -0.01 0.00 43 6 -0.00 -0.00 0.00 0.07 0.07 -0.05 -0.00 -0.00 0.00 44 1 -0.00 0.01 -0.01 0.13 -0.24 0.23 -0.00 0.00 -0.00 45 1 0.01 -0.01 -0.00 -0.34 0.15 -0.06 0.00 -0.00 0.00 46 6 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 -0.06 -0.06 0.04 0.00 0.00 -0.00 48 6 0.05 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 49 1 0.03 -0.01 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 0.07 0.05 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 51 6 -0.01 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 0.04 -0.04 -0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 53 6 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.01 0.01 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 55 1 -0.05 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 56 1 -0.01 -0.04 0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 57 6 -0.02 0.01 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 58 1 -0.04 0.00 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 59 1 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 60 6 0.02 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 61 1 -0.09 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.11 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 63 1 -0.11 0.16 0.32 -0.00 0.00 0.00 -0.00 0.00 -0.00 64 1 -0.19 -0.16 -0.31 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 65 6 -0.05 0.02 0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.00 66 1 0.29 -0.17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.17 0.19 -0.24 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 68 6 -0.08 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 -0.00 69 1 0.39 0.16 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 70 1 -0.22 -0.21 0.31 0.00 -0.00 -0.00 0.00 -0.00 0.00 71 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 72 1 0.04 -0.00 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 73 1 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 74 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 75 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 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 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 79 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 80 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 81 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 82 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 83 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 84 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 85 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 89 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 90 1 0.00 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 93 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 94 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 95 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 96 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 97 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 99 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 100 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.09 0.05 101 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.00 -0.02 102 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.12 0.04 -0.07 103 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.05 0.02 104 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.42 0.15 0.01 105 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.17 0.02 0.19 106 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.21 0.19 0.34 107 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.13 0.05 0.06 108 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.10 -0.18 -0.17 109 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.07 -0.20 -0.37 110 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.10 -0.06 -0.12 111 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.40 0.15 0.02 109 110 111 A A A Frequencies -- 916.3354 921.2655 921.6851 Red. masses -- 3.1818 2.6782 3.1192 Frc consts -- 1.5741 1.3392 1.5612 IR Inten -- 43.8934 4.0264 10.0359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.05 -0.02 0.00 -0.01 0.01 2 1 -0.01 -0.02 0.01 0.02 0.06 -0.10 -0.01 -0.01 0.03 3 8 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 4 3 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 8 0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.01 -0.00 0.00 6 6 0.00 0.01 0.00 -0.05 0.00 0.09 0.01 0.00 -0.02 7 8 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.02 8 8 0.07 -0.13 0.09 -0.00 0.00 -0.00 -0.01 0.01 -0.02 9 6 -0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.03 -0.19 -0.06 10 1 -0.01 -0.02 0.02 -0.01 -0.04 0.01 -0.05 -0.18 0.05 11 1 -0.03 -0.08 0.01 -0.02 -0.09 0.01 -0.07 -0.43 0.03 12 6 0.00 -0.01 -0.00 -0.02 -0.01 0.01 -0.08 -0.05 0.06 13 1 -0.02 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.03 0.03 14 1 -0.00 -0.03 -0.02 -0.02 -0.07 0.03 -0.08 -0.27 0.13 15 6 -0.08 -0.16 -0.11 0.00 0.01 0.00 0.01 0.03 0.02 16 1 0.18 -0.30 -0.33 -0.01 0.01 0.01 -0.03 0.05 0.05 17 1 -0.20 0.20 -0.26 0.00 -0.00 0.00 0.03 -0.03 0.04 18 6 -0.00 0.28 0.09 0.00 -0.00 0.00 0.00 -0.04 -0.01 19 1 -0.02 0.19 0.09 0.01 -0.01 0.01 0.02 -0.03 0.00 20 1 0.06 0.17 0.17 0.01 -0.01 -0.01 0.00 -0.03 -0.01 21 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 0.01 -0.00 0.01 22 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.01 24 1 -0.00 -0.00 0.00 -0.02 0.02 0.03 0.01 -0.00 -0.01 25 1 -0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.01 -0.00 26 6 0.00 0.00 -0.01 -0.02 -0.03 0.04 0.00 0.01 -0.01 27 6 0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.00 0.01 0.01 28 1 0.01 0.00 -0.00 0.02 -0.03 -0.01 -0.01 0.01 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 30 1 -0.01 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.01 -0.00 31 1 0.00 0.00 0.00 0.02 0.04 0.03 -0.01 -0.01 -0.01 32 6 -0.00 0.00 0.00 0.02 -0.04 0.02 -0.01 0.01 -0.01 33 1 -0.01 0.01 -0.01 0.06 -0.04 0.03 -0.02 0.01 -0.01 34 1 -0.00 -0.01 0.00 0.04 0.00 0.00 -0.01 -0.00 -0.00 35 6 0.00 0.00 0.00 -0.03 0.02 -0.02 0.01 -0.01 0.00 36 1 0.00 0.00 0.01 -0.04 0.04 -0.04 0.01 -0.01 0.01 37 6 0.00 -0.01 -0.00 -0.00 0.03 -0.00 -0.00 -0.01 0.00 38 1 -0.01 0.01 0.01 0.02 -0.04 -0.07 -0.00 0.01 0.02 39 1 0.01 0.00 -0.02 -0.02 -0.02 0.08 0.01 0.00 -0.02 40 6 0.00 0.01 0.00 -0.03 -0.04 0.01 0.01 0.01 -0.00 41 1 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.01 0.01 0.01 42 1 0.00 0.01 -0.00 -0.02 -0.03 0.00 0.00 0.01 0.00 43 6 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.00 -0.01 0.01 44 1 0.00 0.01 0.00 0.01 -0.05 0.02 -0.00 0.01 -0.01 45 1 0.00 -0.00 -0.00 -0.06 0.05 -0.01 0.02 -0.01 0.00 46 6 -0.00 -0.00 0.00 0.03 0.02 0.01 -0.01 -0.00 -0.00 47 1 -0.01 -0.01 0.01 0.06 0.01 -0.00 -0.02 -0.00 0.00 48 6 -0.00 -0.00 -0.00 0.02 -0.03 -0.11 -0.01 0.01 0.03 49 1 0.00 -0.00 -0.00 -0.17 -0.01 0.06 0.04 0.00 -0.02 50 1 -0.00 0.00 -0.00 0.07 -0.18 -0.17 -0.02 0.05 0.04 51 6 -0.00 -0.00 0.00 0.04 0.09 0.04 -0.01 -0.02 -0.01 52 1 -0.00 -0.00 0.01 0.03 0.22 0.01 -0.01 -0.06 -0.00 53 6 0.00 0.00 -0.00 0.07 -0.10 -0.01 -0.02 0.03 0.00 54 6 -0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.01 0.00 0.00 55 1 0.01 -0.00 -0.00 -0.06 0.00 0.08 0.02 -0.00 -0.02 56 1 -0.00 0.00 0.00 0.04 -0.06 0.01 -0.01 0.02 0.00 57 6 0.00 0.00 -0.00 -0.04 -0.02 0.03 0.01 0.01 -0.01 58 1 -0.00 -0.00 0.00 -0.02 0.00 0.05 0.00 -0.00 -0.01 59 1 0.01 0.00 -0.00 -0.08 -0.02 -0.01 0.02 0.00 -0.00 60 6 -0.00 -0.00 -0.00 0.01 0.04 -0.05 -0.00 -0.01 0.01 61 1 -0.01 -0.00 -0.00 0.12 0.02 -0.06 -0.03 -0.01 0.01 62 6 0.00 0.00 0.00 -0.05 0.03 0.02 0.01 -0.01 -0.00 63 1 -0.00 -0.00 0.00 0.05 -0.02 -0.16 -0.01 0.01 0.04 64 1 -0.00 0.00 -0.00 0.07 0.06 0.16 -0.02 -0.01 -0.04 65 6 -0.00 0.00 -0.00 -0.03 -0.01 0.11 0.01 0.00 -0.03 66 1 -0.01 0.00 -0.00 0.28 -0.22 0.02 -0.07 0.06 -0.01 67 1 0.00 -0.00 0.00 -0.13 0.17 -0.20 0.03 -0.04 0.05 68 6 -0.00 -0.00 0.00 0.13 0.04 -0.09 -0.03 -0.01 0.02 69 1 -0.01 -0.00 0.00 0.18 0.03 -0.10 -0.04 -0.01 0.03 70 1 -0.00 0.00 -0.00 0.07 0.12 -0.00 -0.02 -0.03 0.00 71 6 0.00 0.00 -0.00 -0.11 -0.07 0.02 0.03 0.02 -0.01 72 1 0.01 -0.00 -0.01 -0.26 -0.04 0.02 0.07 0.01 -0.01 73 1 -0.00 -0.03 -0.00 -0.14 0.29 0.16 0.04 -0.08 -0.04 74 6 0.02 -0.07 0.04 0.00 -0.00 -0.00 -0.00 0.01 -0.01 75 6 -0.01 0.10 -0.06 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 76 6 0.02 0.02 -0.01 0.05 0.03 -0.02 0.22 0.12 -0.11 77 6 -0.01 0.03 0.01 -0.03 0.04 0.02 -0.12 0.17 0.07 78 1 0.04 -0.00 -0.01 0.05 -0.00 -0.01 0.23 0.00 -0.06 79 1 0.03 0.04 -0.01 0.07 0.03 -0.02 0.30 0.17 -0.08 80 1 -0.09 0.05 0.01 -0.09 0.05 0.03 -0.39 0.19 0.13 81 1 -0.02 -0.03 -0.00 -0.03 0.02 0.00 -0.12 0.07 0.01 82 1 0.19 -0.03 0.00 0.00 -0.02 0.00 -0.03 -0.02 0.00 83 1 -0.13 0.02 -0.16 0.00 0.00 0.01 0.02 -0.01 0.03 84 1 -0.06 0.12 -0.10 0.01 -0.00 0.01 0.01 -0.02 0.01 85 1 -0.23 -0.14 -0.32 -0.00 0.00 -0.01 0.03 0.03 0.02 86 6 0.00 -0.00 0.01 0.02 -0.01 0.02 -0.01 0.00 -0.01 87 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 -0.01 -0.00 88 1 0.00 -0.01 -0.00 -0.00 -0.04 -0.00 0.00 0.01 0.00 89 1 -0.00 0.01 -0.00 -0.01 0.04 -0.02 0.00 -0.01 0.01 90 1 -0.00 0.01 -0.00 -0.02 0.04 -0.01 0.01 -0.01 0.00 91 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 92 1 0.01 0.01 -0.00 0.05 0.03 -0.02 -0.02 -0.01 0.01 93 1 -0.01 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 0.00 0.00 94 1 -0.01 -0.00 -0.00 -0.05 -0.02 -0.01 0.02 0.01 0.00 95 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 96 1 0.00 -0.00 -0.01 0.01 -0.01 -0.05 -0.00 0.00 0.02 97 1 0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.00 -0.00 0.01 98 1 -0.01 0.00 0.01 -0.04 0.03 0.04 0.01 -0.01 -0.01 99 8 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 100 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 101 1 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 102 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 103 1 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 104 1 -0.03 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 105 6 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 106 1 0.01 0.02 0.03 0.00 -0.00 -0.00 0.01 0.00 -0.00 107 1 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 108 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 109 1 -0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.01 0.00 -0.00 110 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 111 1 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 929.3799 930.1258 938.7058 Red. masses -- 1.8602 3.0390 2.5456 Frc consts -- 0.9467 1.5490 1.3216 IR Inten -- 18.1996 36.3123 11.8990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.01 0.14 -0.06 0.00 -0.00 0.00 2 1 -0.01 -0.01 0.01 0.07 0.07 -0.09 0.00 0.00 0.00 3 8 -0.01 0.00 -0.00 0.05 -0.01 0.01 -0.00 0.00 -0.00 4 3 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 0.00 -0.00 6 6 -0.00 0.01 0.01 0.02 -0.07 -0.05 -0.00 0.00 -0.00 7 8 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 8 8 0.01 0.01 0.10 0.01 0.00 0.03 -0.00 0.01 0.00 9 6 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 10 1 -0.02 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 11 1 -0.04 -0.03 0.02 -0.02 -0.02 0.01 0.02 0.02 -0.01 12 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.01 0.01 13 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 14 1 0.01 -0.03 -0.04 0.00 -0.01 -0.01 -0.00 0.02 0.01 15 6 0.07 -0.10 -0.06 0.02 -0.04 -0.02 0.11 -0.08 0.05 16 1 0.02 -0.07 0.01 0.01 -0.02 0.01 0.23 -0.05 0.24 17 1 0.16 -0.15 0.06 0.05 -0.05 0.02 0.18 -0.15 0.13 18 6 -0.01 0.04 -0.12 -0.00 0.01 -0.03 0.06 -0.01 0.08 19 1 -0.29 0.03 -0.32 -0.09 0.01 -0.10 0.06 -0.10 0.10 20 1 -0.12 0.19 0.08 -0.04 0.06 0.03 0.10 -0.07 0.24 21 6 0.01 0.00 0.01 -0.07 -0.01 -0.06 0.00 0.00 0.00 22 6 0.01 -0.00 0.01 -0.04 0.02 -0.06 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 -0.01 -0.02 0.06 -0.00 0.00 -0.00 24 1 0.01 -0.00 -0.01 -0.04 0.02 0.07 0.00 0.00 -0.00 25 1 0.00 -0.01 -0.01 -0.02 0.07 0.02 0.00 -0.00 0.00 26 6 0.01 0.01 -0.01 -0.04 -0.05 0.07 0.00 0.00 -0.00 27 6 -0.01 0.01 0.01 0.04 -0.05 -0.04 -0.00 0.00 -0.00 28 1 -0.01 0.01 -0.00 0.05 -0.08 0.02 -0.00 0.00 -0.00 29 6 0.00 -0.01 0.01 -0.00 0.04 -0.04 0.00 -0.00 0.00 30 1 0.01 0.02 -0.00 -0.03 -0.11 0.01 0.00 0.00 -0.00 31 1 -0.01 -0.02 -0.02 0.04 0.13 0.08 0.00 -0.00 -0.00 32 6 -0.01 0.02 -0.01 0.05 -0.11 0.06 -0.00 0.00 -0.00 33 1 -0.02 0.02 -0.01 0.09 -0.11 0.08 -0.00 0.00 -0.00 34 1 -0.02 0.01 -0.00 0.09 -0.02 0.02 0.00 0.00 -0.00 35 6 0.01 -0.01 0.01 -0.08 0.05 -0.05 0.00 -0.00 0.00 36 1 0.02 -0.02 0.02 -0.10 0.10 -0.14 0.00 -0.00 0.00 37 6 0.00 -0.01 0.00 -0.01 0.06 0.00 0.00 -0.00 -0.00 38 1 -0.00 0.01 0.03 0.02 -0.08 -0.15 0.00 0.00 0.00 39 1 0.01 0.01 -0.03 -0.05 -0.04 0.18 -0.00 0.00 -0.00 40 6 0.01 0.02 -0.00 -0.06 -0.09 0.02 0.00 0.00 -0.00 41 1 0.02 0.01 0.02 -0.09 -0.05 -0.11 0.00 -0.00 0.00 42 1 0.01 0.02 -0.01 -0.04 -0.09 0.04 -0.00 0.00 -0.00 43 6 -0.00 -0.01 0.01 0.00 0.06 -0.05 0.00 -0.00 0.00 44 1 -0.00 0.02 -0.01 0.02 -0.10 0.04 0.00 0.00 -0.00 45 1 0.03 -0.02 0.00 -0.14 0.12 -0.02 0.00 -0.00 0.00 46 6 -0.02 -0.01 -0.00 0.09 0.03 0.03 -0.00 0.00 -0.00 47 1 -0.03 0.00 0.00 0.17 -0.00 -0.02 -0.00 0.00 0.00 48 6 0.00 -0.01 -0.02 -0.02 0.05 0.08 -0.00 0.00 0.00 49 1 -0.01 -0.01 -0.01 0.01 0.04 0.04 -0.00 0.00 0.00 50 1 -0.00 -0.02 -0.02 0.01 0.07 0.09 0.00 -0.00 -0.00 51 6 0.00 0.01 0.01 -0.01 -0.04 -0.06 0.00 0.00 -0.00 52 1 -0.00 0.02 0.02 0.02 -0.07 -0.12 0.00 0.00 -0.00 53 6 0.01 -0.01 -0.00 -0.06 0.02 0.01 -0.00 -0.00 0.00 54 6 0.01 -0.01 -0.00 -0.03 0.04 0.00 -0.00 0.00 -0.00 55 1 0.01 -0.01 0.00 -0.06 0.04 -0.01 -0.00 0.00 0.00 56 1 -0.00 -0.00 0.01 0.01 0.00 -0.07 0.00 -0.00 -0.00 57 6 -0.00 0.01 0.00 0.01 -0.03 -0.02 -0.00 -0.00 0.00 58 1 -0.01 -0.01 0.01 0.04 0.08 -0.06 0.00 0.00 0.00 59 1 0.01 0.00 -0.01 -0.07 -0.02 0.07 -0.00 -0.00 0.00 60 6 -0.01 0.00 -0.01 0.03 -0.01 0.04 0.00 0.00 -0.00 61 1 -0.01 -0.01 -0.01 0.05 0.04 0.06 0.00 0.00 -0.00 62 6 -0.00 0.00 0.01 0.02 -0.03 -0.03 -0.00 -0.00 -0.00 63 1 0.00 -0.00 -0.01 -0.02 0.02 0.03 0.00 0.00 -0.00 64 1 0.01 0.01 0.02 -0.03 -0.06 -0.07 -0.00 -0.00 0.00 65 6 -0.00 0.00 0.01 0.02 -0.00 -0.04 0.00 -0.00 0.00 66 1 0.02 -0.02 -0.00 -0.07 0.10 0.01 0.00 -0.00 0.00 67 1 -0.01 0.02 -0.02 0.03 -0.11 0.07 -0.00 -0.00 -0.00 68 6 0.01 0.00 -0.01 -0.04 -0.01 0.03 0.00 0.00 -0.00 69 1 0.01 0.00 -0.01 -0.05 -0.00 0.03 0.00 -0.00 -0.00 70 1 0.00 0.01 0.00 -0.01 -0.07 -0.01 0.00 -0.00 -0.00 71 6 -0.01 -0.01 -0.00 0.03 0.04 0.01 -0.00 0.00 0.00 72 1 -0.02 -0.01 -0.01 0.04 0.04 0.07 -0.00 0.00 0.00 73 1 -0.02 0.01 0.01 0.07 -0.00 -0.05 0.00 0.00 0.00 74 6 -0.08 0.06 -0.02 -0.03 0.02 -0.01 -0.16 -0.11 -0.14 75 6 0.03 -0.04 0.08 0.01 -0.01 0.02 -0.05 0.21 -0.05 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 78 1 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.00 79 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 80 1 -0.04 0.01 0.02 -0.03 0.00 0.01 0.02 -0.01 -0.01 81 1 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 82 1 -0.17 0.58 -0.10 -0.06 0.18 -0.03 -0.32 -0.28 -0.09 83 1 -0.06 -0.14 -0.08 -0.02 -0.04 -0.02 -0.05 -0.19 0.02 84 1 -0.13 -0.16 -0.12 -0.04 -0.04 -0.04 0.07 0.08 -0.01 85 1 0.16 0.11 0.30 0.05 0.04 0.09 0.20 0.54 0.04 86 6 -0.01 0.01 -0.01 0.04 -0.04 0.07 0.00 0.00 -0.00 87 6 -0.00 -0.01 -0.00 0.01 0.06 0.02 0.00 -0.00 -0.00 88 1 0.00 0.02 0.00 0.00 -0.12 -0.02 -0.00 -0.01 0.00 89 1 0.01 -0.02 0.01 -0.03 0.12 -0.05 -0.01 0.01 -0.00 90 1 0.01 -0.03 0.01 -0.05 0.14 -0.04 -0.00 -0.02 0.00 91 6 0.00 0.01 -0.01 0.00 -0.03 0.04 -0.01 -0.00 -0.00 92 1 -0.03 -0.03 0.01 0.18 0.13 -0.05 -0.02 -0.01 0.00 93 1 0.02 -0.00 0.01 -0.12 0.01 -0.05 0.00 -0.00 0.00 94 1 0.03 0.01 0.01 -0.18 -0.06 -0.05 0.01 0.00 0.00 95 6 -0.01 0.01 -0.00 0.04 -0.03 0.01 0.00 0.00 0.00 96 1 -0.01 0.01 0.04 0.03 -0.04 -0.19 -0.01 0.00 0.01 97 1 0.00 -0.00 0.02 -0.00 0.02 -0.11 0.00 -0.01 -0.01 98 1 0.02 -0.02 -0.03 -0.12 0.10 0.15 -0.00 -0.00 0.00 99 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 100 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 101 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 102 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 103 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 104 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.00 105 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 106 1 0.00 0.00 0.01 0.01 -0.00 -0.00 0.03 -0.02 -0.01 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 108 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 109 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 110 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 111 1 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 0.00 115 116 117 A A A Frequencies -- 940.5742 942.8421 945.0807 Red. masses -- 1.7348 1.7142 2.0593 Frc consts -- 0.9042 0.8978 1.0837 IR Inten -- 1.0420 1.2909 5.5316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 2 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 3 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 3 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 -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 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.07 -0.05 8 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 0.05 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.04 -0.11 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.33 -0.05 12 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 -0.10 0.13 13 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.10 -0.24 0.11 14 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 -0.30 0.06 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 16 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.00 17 1 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 0.01 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 20 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 21 6 0.01 -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 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 25 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 26 6 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 1 -0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 29 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 30 1 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 31 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 32 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 34 1 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 35 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.02 37 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 0.01 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 40 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 43 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 46 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 48 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 49 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.02 50 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 51 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 52 1 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.02 -0.01 0.04 53 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 54 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 55 1 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.03 -0.01 -0.02 56 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 57 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 58 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 59 1 0.01 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.01 60 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 61 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.04 -0.03 -0.01 62 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 63 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 64 1 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 66 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 1 0.00 0.01 -0.00 0.00 0.01 -0.00 0.02 0.03 0.01 68 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 69 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 70 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.02 0.02 0.02 71 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 72 1 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.01 -0.04 73 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 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 -0.06 -0.02 77 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.18 -0.05 78 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.00 79 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.18 -0.36 -0.12 80 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.36 0.35 -0.35 81 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.12 -0.03 82 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.00 83 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 84 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 85 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 86 6 0.01 -0.13 -0.05 -0.12 -0.03 0.07 0.00 0.00 0.00 87 6 -0.04 0.12 -0.07 -0.07 0.01 0.03 0.00 -0.00 0.00 88 1 -0.05 0.52 0.04 0.11 0.10 -0.07 -0.00 -0.01 -0.00 89 1 0.03 0.02 0.13 0.12 -0.37 -0.02 -0.00 0.01 -0.00 90 1 0.09 -0.09 0.10 0.06 0.36 -0.04 -0.00 0.00 -0.00 91 6 0.08 -0.05 -0.02 0.12 0.06 0.05 -0.00 -0.00 0.00 92 1 0.08 0.19 0.03 0.42 0.20 -0.13 0.00 0.00 -0.00 93 1 0.27 0.26 -0.04 -0.17 -0.04 -0.08 -0.01 -0.00 -0.00 94 1 -0.34 -0.09 0.06 0.08 0.04 -0.15 -0.00 -0.00 -0.00 95 6 -0.04 -0.04 0.10 -0.02 -0.06 -0.11 0.00 -0.00 -0.00 96 1 0.12 -0.03 -0.27 0.22 -0.03 -0.12 -0.00 -0.00 -0.00 97 1 -0.15 0.20 0.17 -0.05 0.10 0.27 0.00 -0.00 -0.01 98 1 -0.12 0.21 0.22 0.27 -0.07 -0.31 -0.01 0.00 0.01 99 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 100 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 101 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 102 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 103 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 104 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 105 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 106 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 107 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 108 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 109 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 110 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 111 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.03 118 119 120 A A A Frequencies -- 946.9993 947.6234 951.8670 Red. masses -- 2.1387 2.8352 2.2851 Frc consts -- 1.1300 1.5000 1.2198 IR Inten -- 22.9561 77.8559 11.2933 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.01 0.04 -0.00 0.01 0.00 0.00 -0.01 0.01 3 8 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 3 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 5 8 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.02 0.00 0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.00 7 8 0.03 0.04 0.01 -0.11 -0.10 -0.02 0.05 0.04 0.01 8 8 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 9 6 -0.05 -0.00 0.01 0.19 -0.03 -0.07 -0.08 0.01 0.03 10 1 -0.05 0.02 0.03 0.14 -0.06 -0.06 -0.07 0.03 0.03 11 1 -0.06 -0.06 0.04 0.22 0.05 -0.11 -0.10 -0.03 0.05 12 6 0.03 -0.02 -0.04 -0.06 0.13 0.09 0.03 -0.06 -0.04 13 1 0.00 0.00 -0.02 0.05 0.13 0.02 -0.02 -0.06 -0.01 14 1 0.03 -0.05 -0.08 -0.05 0.31 0.24 0.02 -0.14 -0.11 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 1 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.03 -0.01 18 6 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 19 1 0.01 -0.01 0.01 -0.03 0.01 -0.04 0.02 0.01 0.02 20 1 0.01 -0.01 -0.00 -0.02 0.03 -0.01 -0.00 -0.01 -0.04 21 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 24 1 0.00 0.05 -0.02 0.00 0.02 -0.01 -0.01 -0.04 0.02 25 1 0.00 0.06 -0.03 0.00 0.02 -0.01 -0.00 0.02 -0.01 26 6 -0.01 0.02 0.02 -0.00 0.01 0.01 -0.01 -0.00 -0.01 27 6 0.00 -0.03 0.01 -0.00 -0.01 0.00 0.02 0.01 0.00 28 1 -0.01 -0.06 0.08 -0.01 -0.03 0.03 0.06 0.01 0.01 29 6 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 30 1 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 31 1 -0.05 0.08 0.05 -0.02 0.03 0.02 -0.02 -0.01 0.00 32 6 0.01 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 33 1 -0.04 -0.08 0.09 -0.02 -0.03 0.03 -0.00 0.01 -0.01 34 1 0.02 0.01 0.00 0.01 0.01 -0.00 -0.02 -0.04 0.03 35 6 -0.01 -0.00 -0.04 -0.01 -0.00 -0.02 0.01 0.02 0.01 36 1 -0.04 0.00 -0.13 -0.02 -0.01 -0.06 0.01 0.05 0.02 37 6 -0.01 0.02 0.03 -0.01 0.01 0.01 -0.01 -0.00 -0.01 38 1 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 -0.04 -0.00 -0.02 39 1 -0.02 -0.00 0.06 -0.01 -0.00 0.03 0.00 -0.00 -0.01 40 6 -0.01 -0.03 0.01 -0.00 -0.01 0.00 0.01 0.02 -0.01 41 1 -0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.03 -0.04 42 1 -0.02 -0.08 0.09 -0.01 -0.03 0.04 -0.00 0.02 -0.02 43 6 -0.00 0.03 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 44 1 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 45 1 -0.02 0.08 0.05 -0.00 0.03 0.02 -0.01 -0.02 -0.03 46 6 0.04 -0.00 -0.02 0.02 0.00 -0.01 -0.00 -0.01 0.01 47 1 0.12 -0.01 -0.07 0.05 0.00 -0.03 -0.02 -0.05 0.03 48 6 0.04 -0.07 -0.07 0.01 -0.03 -0.02 -0.00 0.00 0.00 49 1 0.22 -0.10 -0.14 0.08 -0.03 -0.04 -0.01 0.00 0.01 50 1 -0.02 -0.01 -0.05 0.00 -0.01 -0.02 -0.01 0.00 0.00 51 6 -0.04 -0.02 0.09 -0.02 -0.00 0.03 0.00 -0.00 -0.00 52 1 -0.14 -0.06 0.31 -0.05 -0.01 0.11 0.01 -0.00 -0.01 53 6 0.06 0.07 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 54 6 0.02 -0.06 -0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 55 1 0.21 -0.08 -0.15 0.07 -0.03 -0.05 -0.01 0.00 0.01 56 1 -0.08 0.06 0.14 -0.03 0.02 0.05 0.01 -0.00 -0.01 57 6 0.06 0.07 -0.01 0.02 0.02 -0.00 -0.00 -0.00 0.00 58 1 0.04 -0.05 0.06 0.02 -0.02 0.02 -0.01 0.00 -0.01 59 1 0.13 0.06 -0.09 0.04 0.02 -0.03 -0.00 -0.00 0.00 60 6 -0.09 -0.06 -0.03 -0.03 -0.02 -0.01 0.00 0.00 0.00 61 1 -0.28 -0.19 -0.08 -0.09 -0.07 -0.03 0.01 0.01 0.00 62 6 0.01 0.07 0.04 0.00 0.02 0.02 -0.00 -0.00 -0.00 63 1 0.01 0.02 0.06 0.00 0.01 0.02 -0.00 -0.00 -0.00 64 1 0.01 0.18 -0.04 0.00 0.06 -0.01 -0.00 -0.01 -0.00 65 6 0.00 0.05 0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 66 1 -0.01 -0.03 -0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 67 1 0.12 0.21 0.04 0.04 0.07 0.01 -0.01 -0.01 -0.00 68 6 -0.06 0.01 0.03 -0.02 0.00 0.01 0.00 -0.00 -0.00 69 1 -0.05 0.05 0.05 -0.01 0.01 0.01 -0.00 -0.00 -0.00 70 1 -0.12 0.14 0.10 -0.04 0.05 0.04 0.01 -0.01 -0.01 71 6 0.03 -0.05 -0.06 0.01 -0.01 -0.02 -0.00 0.00 0.00 72 1 0.16 -0.06 -0.24 0.04 -0.02 -0.09 -0.00 0.00 0.01 73 1 -0.05 -0.08 0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.00 74 6 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 0.00 0.00 75 6 -0.00 0.01 -0.00 0.01 -0.02 0.01 0.00 -0.01 -0.00 76 6 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 77 6 -0.00 -0.01 0.01 -0.01 -0.06 -0.01 0.01 0.03 0.00 78 1 0.03 -0.06 -0.02 -0.09 0.22 0.06 0.04 -0.10 -0.02 79 1 -0.01 0.01 0.00 -0.05 0.15 0.05 0.02 -0.07 -0.02 80 1 -0.11 -0.02 0.06 0.20 -0.10 -0.02 -0.09 0.04 0.01 81 1 0.01 -0.04 -0.02 -0.03 0.09 0.08 0.01 -0.04 -0.03 82 1 -0.00 -0.03 0.00 -0.01 0.10 -0.01 0.01 -0.02 0.01 83 1 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.04 0.01 84 1 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.01 0.02 0.02 85 1 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.02 -0.03 -0.02 86 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 87 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 1 -0.00 -0.06 -0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 89 1 -0.01 0.03 -0.02 -0.00 0.01 -0.01 0.00 -0.01 0.00 90 1 -0.02 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 91 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 92 1 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 93 1 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 94 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 95 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 96 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 97 1 0.01 -0.01 -0.04 0.00 -0.00 -0.01 -0.00 0.00 0.01 98 1 -0.02 0.01 0.03 -0.01 0.00 0.01 0.01 -0.00 -0.01 99 8 -0.01 0.02 -0.00 0.02 -0.07 -0.01 -0.04 0.01 -0.07 100 6 0.01 -0.00 0.02 -0.07 0.04 -0.02 -0.11 0.07 0.13 101 1 0.00 0.01 0.01 -0.05 -0.01 -0.04 -0.16 0.05 0.05 102 6 -0.02 -0.02 -0.02 0.08 0.06 0.09 0.11 -0.03 0.05 103 1 -0.02 -0.01 -0.01 0.08 0.02 0.02 0.04 -0.02 -0.07 104 1 -0.02 -0.03 -0.02 0.18 0.05 0.07 0.39 -0.15 -0.03 105 6 -0.01 0.01 0.00 0.06 -0.03 -0.01 0.14 -0.06 -0.02 106 1 -0.01 -0.01 -0.01 0.11 -0.04 -0.04 0.30 -0.28 -0.28 107 1 -0.01 0.01 0.03 0.07 -0.07 -0.12 0.18 -0.10 -0.08 108 6 0.01 -0.00 -0.00 -0.08 0.02 -0.00 -0.10 0.04 -0.02 109 1 0.05 0.00 0.04 -0.24 -0.00 -0.18 -0.23 0.02 -0.08 110 1 0.02 -0.01 0.00 -0.14 0.04 -0.05 -0.24 -0.05 -0.17 111 1 0.06 -0.02 0.04 -0.27 0.10 -0.11 -0.30 0.13 0.07 121 122 123 A A A Frequencies -- 953.3299 958.2829 959.8179 Red. masses -- 1.9800 2.0292 2.1674 Frc consts -- 1.0602 1.0979 1.1765 IR Inten -- 0.5823 1.9836 19.3970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.00 0.09 0.01 2 1 0.01 0.00 0.00 -0.01 -0.03 0.03 0.03 0.10 0.03 3 8 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.00 4 3 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 8 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.02 0.02 0.06 -0.02 -0.02 0.02 7 8 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.02 0.02 0.01 8 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 9 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.03 0.00 0.01 10 1 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.03 0.02 0.02 11 1 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.03 0.02 12 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.02 13 1 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 14 1 -0.00 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.04 -0.03 15 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 20 1 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 21 6 0.02 -0.01 0.03 -0.00 0.01 -0.00 0.00 -0.02 -0.00 22 6 0.02 -0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 0.05 0.01 0.00 0.01 0.03 -0.03 -0.02 -0.07 0.07 24 1 -0.07 -0.15 0.10 0.00 0.08 -0.03 -0.02 -0.22 0.09 25 1 0.00 0.20 -0.15 0.01 0.08 -0.04 -0.02 -0.19 0.08 26 6 -0.07 -0.00 -0.02 -0.00 0.01 0.01 0.00 -0.03 -0.03 27 6 0.11 0.00 0.05 -0.01 -0.03 0.02 0.02 0.06 -0.04 28 1 0.36 0.01 0.17 -0.03 -0.06 0.08 0.11 0.14 -0.17 29 6 -0.08 -0.05 0.01 -0.00 0.03 0.02 0.00 -0.06 -0.04 30 1 -0.05 -0.04 -0.01 0.00 0.03 0.01 -0.02 -0.10 -0.03 31 1 -0.20 0.04 0.07 -0.08 0.06 0.04 0.17 -0.13 -0.08 32 6 0.00 -0.06 0.06 -0.01 -0.01 -0.01 0.02 0.02 0.03 33 1 -0.04 -0.07 0.06 -0.03 -0.06 0.07 0.04 0.11 -0.14 34 1 -0.12 -0.18 0.16 -0.01 0.05 -0.01 0.02 -0.13 0.06 35 6 0.04 0.09 -0.02 0.01 -0.02 -0.04 -0.02 0.05 0.08 36 1 0.04 0.32 -0.05 -0.01 -0.05 -0.12 0.03 0.15 0.25 37 6 -0.06 -0.01 -0.01 -0.01 -0.01 0.04 0.02 0.02 -0.08 38 1 -0.31 -0.01 -0.09 -0.02 0.01 0.05 0.02 -0.04 -0.15 39 1 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.03 0.02 40 6 0.05 0.06 -0.05 0.01 -0.01 0.00 -0.03 0.03 -0.01 41 1 0.00 0.20 -0.23 0.01 0.03 0.00 -0.03 -0.07 -0.00 42 1 -0.02 0.04 -0.04 -0.02 -0.06 0.08 0.03 0.12 -0.16 43 6 -0.07 0.05 -0.05 -0.01 0.02 0.01 0.02 -0.05 -0.04 44 1 -0.06 0.06 -0.03 -0.01 0.02 0.01 0.02 -0.07 -0.01 45 1 -0.07 -0.03 -0.14 0.02 0.08 0.08 -0.06 -0.16 -0.19 46 6 0.04 -0.09 0.02 0.02 -0.01 -0.03 -0.04 0.03 0.07 47 1 0.08 -0.34 0.03 0.10 -0.03 -0.08 -0.20 0.06 0.17 48 6 0.00 0.00 -0.00 -0.04 -0.01 0.02 0.00 -0.03 -0.00 49 1 -0.00 0.00 0.00 -0.05 -0.00 -0.04 0.05 -0.03 -0.06 50 1 0.01 -0.00 -0.00 -0.20 0.08 0.06 -0.06 0.03 0.02 51 6 -0.00 0.00 -0.00 0.07 -0.06 0.04 0.01 -0.03 0.04 52 1 0.00 0.01 -0.01 0.12 -0.25 0.03 -0.00 -0.12 0.10 53 6 -0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 0.02 -0.01 54 6 -0.00 0.00 0.00 0.10 -0.04 -0.04 0.03 -0.03 -0.02 55 1 -0.00 0.00 0.01 0.08 -0.04 -0.12 0.09 -0.04 -0.08 56 1 -0.00 0.00 -0.00 0.20 -0.10 -0.23 0.04 -0.01 -0.06 57 6 -0.00 -0.00 0.00 -0.04 0.03 -0.05 0.01 0.03 -0.02 58 1 0.00 -0.00 0.00 -0.21 -0.02 -0.25 -0.05 -0.01 -0.08 59 1 -0.00 -0.00 -0.00 0.04 0.02 -0.08 0.04 0.02 -0.04 60 6 0.00 0.00 -0.00 -0.03 0.07 0.05 -0.04 0.00 0.01 61 1 0.01 0.00 -0.00 -0.12 0.27 0.13 -0.13 0.02 0.02 62 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.09 -0.00 0.02 -0.02 63 1 -0.00 0.00 -0.00 -0.01 -0.04 -0.10 0.00 0.01 -0.02 64 1 -0.00 -0.01 0.00 0.03 0.13 -0.14 0.02 0.12 -0.07 65 6 0.00 -0.00 0.00 -0.10 0.04 -0.00 -0.03 0.03 0.00 66 1 0.00 -0.00 0.00 0.01 -0.04 -0.04 0.01 -0.00 -0.01 67 1 -0.00 -0.00 -0.00 -0.19 0.01 -0.12 -0.02 0.09 -0.02 68 6 0.00 -0.00 -0.00 0.06 -0.00 0.02 -0.00 0.01 0.02 69 1 0.00 -0.01 -0.00 -0.14 0.06 0.04 -0.07 0.06 0.04 70 1 0.00 -0.00 -0.00 0.15 -0.07 -0.15 0.01 0.04 -0.01 71 6 -0.00 0.00 0.00 0.05 -0.03 0.10 0.02 -0.03 0.01 72 1 -0.01 0.00 0.00 0.17 -0.05 0.32 0.11 -0.04 0.04 73 1 0.00 0.01 0.00 -0.04 -0.01 0.06 -0.03 0.06 0.03 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 0.01 78 1 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.02 -0.05 -0.01 79 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 80 1 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.06 -0.01 0.03 81 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 82 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 83 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 84 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 85 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 86 6 -0.02 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 88 1 -0.00 0.09 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 89 1 0.02 -0.05 0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.00 90 1 0.03 -0.04 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 91 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 92 1 -0.05 -0.03 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 93 1 0.06 0.02 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 94 1 0.04 0.02 0.02 -0.01 -0.00 -0.00 0.01 0.00 0.00 95 6 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 96 1 0.01 0.01 0.04 -0.00 -0.00 -0.01 0.00 0.00 0.00 97 1 -0.01 0.01 0.06 0.00 -0.00 -0.01 -0.00 0.00 0.01 98 1 0.04 -0.02 -0.05 -0.01 0.00 0.01 0.01 -0.00 -0.01 99 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.03 -0.07 0.02 100 6 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.08 101 1 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.05 -0.05 -0.07 102 6 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.03 0.06 0.04 103 1 -0.00 -0.00 0.01 0.01 0.00 0.01 0.08 0.02 0.06 104 1 -0.05 0.01 -0.00 -0.00 0.01 0.01 -0.06 0.09 0.07 105 6 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 106 1 -0.04 0.03 0.03 -0.01 0.02 0.02 -0.06 0.12 0.13 107 1 -0.02 0.01 0.01 -0.00 -0.00 -0.01 -0.02 -0.01 -0.08 108 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 109 1 0.03 -0.00 0.01 -0.02 -0.00 -0.02 -0.13 -0.02 -0.14 110 1 0.03 0.01 0.02 -0.00 0.01 0.01 0.01 0.06 0.05 111 1 0.04 -0.02 0.01 -0.02 0.00 -0.01 -0.09 0.02 -0.09 124 125 126 A A A Frequencies -- 960.0100 972.2119 976.7929 Red. masses -- 2.4227 1.1992 1.9053 Frc consts -- 1.3156 0.6678 1.0711 IR Inten -- 34.8090 0.0035 38.3232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 2 1 0.02 0.05 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 3 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 5 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.05 -0.05 -0.02 0.00 0.00 0.00 -0.02 -0.00 -0.00 8 8 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.08 -0.01 -0.02 -0.00 0.00 -0.00 0.02 -0.02 0.01 10 1 0.07 -0.05 -0.05 -0.00 0.00 0.00 0.02 -0.10 -0.05 11 1 0.09 0.06 -0.05 -0.00 -0.00 0.00 -0.03 0.06 -0.02 12 6 -0.03 0.04 0.05 -0.00 -0.00 -0.00 0.02 -0.01 0.01 13 1 -0.00 0.02 0.03 0.00 -0.00 -0.00 -0.07 -0.05 0.04 14 1 -0.03 0.12 0.09 -0.00 -0.00 0.00 0.01 0.08 -0.06 15 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.01 -0.02 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 17 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 18 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 19 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 20 1 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 21 6 -0.00 -0.01 -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 -0.01 -0.04 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 1 -0.01 -0.10 0.05 0.00 0.00 -0.00 -0.01 0.01 0.01 25 1 -0.01 -0.10 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.01 26 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.01 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 28 1 0.04 0.07 -0.10 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 29 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 31 1 0.09 -0.06 -0.04 0.00 0.00 0.00 0.01 0.00 -0.00 32 6 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 33 1 0.03 0.05 -0.07 0.00 -0.00 0.00 0.02 0.00 -0.00 34 1 0.01 -0.05 0.02 0.00 0.00 -0.00 -0.00 0.02 -0.01 35 6 -0.01 0.02 0.04 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-0.00 0.00 54 6 0.03 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 55 1 0.06 -0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 56 1 0.04 -0.01 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 57 6 0.00 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 58 1 -0.04 -0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 59 1 0.02 0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 60 6 -0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 61 1 -0.08 0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 62 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 63 1 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 64 1 0.01 0.07 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 65 6 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.03 0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 68 6 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 69 1 -0.05 0.04 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 70 1 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 71 6 0.02 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 72 1 0.07 -0.02 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 73 1 -0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 75 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 76 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.01 77 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 78 1 -0.05 0.12 0.04 0.00 -0.00 -0.00 -0.07 0.12 0.06 79 1 0.00 0.03 0.01 0.00 -0.00 -0.00 0.05 -0.02 -0.02 80 1 0.13 -0.00 -0.05 -0.00 0.00 0.00 0.07 -0.01 -0.02 81 1 -0.03 0.05 0.04 0.00 0.00 -0.00 -0.08 0.01 0.07 82 1 -0.01 0.05 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 83 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 84 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 85 1 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 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 -0.06 -0.01 0.04 0.00 0.00 0.00 88 1 0.00 -0.00 -0.00 0.14 0.01 -0.09 0.00 -0.01 -0.00 89 1 -0.00 0.00 -0.00 0.12 -0.37 -0.07 -0.00 0.00 -0.00 90 1 -0.00 0.00 -0.00 0.06 0.38 -0.06 -0.00 0.00 -0.00 91 6 0.00 0.00 0.00 0.03 -0.06 -0.03 -0.00 -0.00 0.00 92 1 0.00 -0.00 -0.00 -0.06 0.14 0.07 0.00 0.00 -0.00 93 1 -0.00 -0.00 0.00 0.27 0.27 -0.02 -0.00 -0.00 -0.00 94 1 0.00 0.00 -0.00 -0.36 -0.09 0.12 -0.00 -0.00 -0.00 95 6 0.00 -0.00 -0.00 0.03 0.07 -0.01 0.00 -0.00 0.00 96 1 -0.00 -0.00 0.00 -0.25 0.04 0.30 -0.00 -0.00 -0.00 97 1 0.00 -0.00 -0.00 0.15 -0.23 -0.27 0.00 -0.00 -0.00 98 1 -0.00 -0.00 -0.00 -0.07 -0.15 0.01 -0.00 0.00 0.00 99 8 -0.06 0.13 -0.04 0.00 -0.00 0.00 -0.04 0.04 -0.02 100 6 0.01 -0.01 0.14 0.00 -0.00 -0.00 0.12 0.05 0.09 101 1 -0.10 0.10 0.13 0.00 -0.00 -0.00 0.24 -0.25 -0.09 102 6 -0.07 -0.12 -0.08 -0.00 0.00 -0.00 0.10 -0.07 -0.11 103 1 -0.18 -0.03 -0.12 0.00 0.00 0.00 0.31 -0.14 0.15 104 1 0.09 -0.15 -0.12 -0.00 0.00 0.00 -0.14 -0.30 -0.11 105 6 0.03 -0.01 -0.03 -0.00 0.00 0.00 -0.06 0.03 0.06 106 1 0.10 -0.22 -0.24 -0.00 0.00 0.00 -0.06 0.16 0.17 107 1 0.02 0.05 0.18 -0.00 0.00 0.00 0.05 -0.14 -0.24 108 6 0.07 0.00 0.01 0.00 -0.00 -0.00 -0.11 -0.01 -0.03 109 1 0.29 0.03 0.31 -0.00 -0.00 -0.00 -0.22 -0.03 -0.24 110 1 0.01 -0.11 -0.10 0.00 0.00 0.00 0.11 0.10 0.20 111 1 0.23 -0.04 0.15 0.00 -0.00 -0.00 -0.10 -0.05 0.35 127 128 129 A A A Frequencies -- 982.6874 983.9240 989.3035 Red. masses -- 1.4735 2.0966 1.3980 Frc consts -- 0.8384 1.1959 0.8062 IR Inten -- 2.0221 12.6476 1.0812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 2 1 0.00 -0.00 -0.01 0.02 -0.02 -0.07 0.00 -0.00 0.00 3 8 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 4 3 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 8 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 0.01 -0.01 -0.01 0.00 0.00 0.00 7 8 -0.03 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 -0.00 9 6 -0.00 -0.08 0.08 -0.00 0.01 -0.01 0.00 -0.01 0.01 10 1 -0.00 -0.35 -0.16 -0.00 0.04 0.02 0.00 -0.04 -0.01 11 1 -0.22 0.17 -0.03 0.03 -0.02 0.00 -0.02 0.01 -0.00 12 6 0.09 -0.04 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 13 1 -0.25 -0.20 0.12 0.03 0.02 -0.01 -0.03 -0.02 0.02 14 1 0.06 0.23 -0.31 -0.01 -0.03 0.04 0.01 0.03 -0.03 15 6 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.10 0.05 16 1 -0.06 0.03 -0.00 -0.00 0.00 -0.00 0.45 -0.22 0.05 17 1 0.01 -0.03 0.01 -0.00 -0.00 -0.00 -0.07 0.25 -0.06 18 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.09 -0.04 -0.03 19 1 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.18 0.13 0.11 20 1 0.01 -0.00 0.04 0.00 0.00 0.01 -0.06 -0.06 -0.41 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 0.06 -0.01 -0.00 0.01 -0.00 25 1 0.00 0.00 -0.00 -0.00 0.06 -0.01 -0.00 0.01 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 28 1 -0.00 -0.00 0.01 -0.01 -0.03 0.02 -0.00 -0.01 0.00 29 6 0.00 -0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 30 1 0.00 0.00 -0.00 0.01 0.05 0.01 0.00 0.01 0.00 31 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 32 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 0.04 0.02 -0.02 0.01 0.01 -0.01 34 1 0.00 -0.00 -0.00 0.01 0.04 -0.03 0.00 0.01 -0.01 35 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.05 0.01 -0.00 -0.01 0.01 37 6 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 38 1 -0.00 -0.00 -0.00 -0.01 0.02 0.05 -0.00 0.00 0.01 39 1 -0.00 -0.00 0.00 0.02 0.01 -0.06 0.00 0.00 -0.01 40 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.01 0.04 -0.03 -0.00 0.01 -0.01 42 1 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.00 0.00 -0.01 43 6 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 -0.02 0.05 -0.01 -0.00 0.01 -0.00 45 1 0.00 -0.00 0.00 0.03 0.00 0.02 0.00 -0.00 0.00 46 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 47 1 0.00 -0.00 -0.00 -0.01 -0.04 0.01 -0.00 -0.01 0.01 48 6 0.00 -0.00 0.01 -0.01 -0.03 0.11 0.00 -0.00 0.00 49 1 -0.01 -0.00 -0.01 -0.12 -0.01 -0.15 -0.00 -0.00 -0.00 50 1 0.01 0.01 0.02 0.07 0.19 0.19 0.00 0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 52 1 0.00 -0.02 -0.00 0.04 -0.19 -0.04 0.00 -0.00 -0.00 53 6 -0.00 -0.01 0.00 -0.02 -0.10 0.01 -0.00 -0.00 0.00 54 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.05 -0.00 -0.00 -0.00 55 1 0.01 -0.00 0.01 0.08 -0.04 0.15 0.00 -0.00 0.00 56 1 -0.01 0.02 -0.02 -0.11 0.21 -0.12 -0.00 0.00 -0.00 57 6 0.01 -0.01 -0.00 0.07 -0.08 -0.06 0.00 -0.00 -0.00 58 1 0.02 0.02 -0.01 0.20 0.24 -0.13 0.00 0.00 -0.00 59 1 -0.02 -0.00 0.01 -0.23 -0.04 0.13 -0.00 -0.00 0.00 60 6 0.00 -0.00 0.00 0.01 -0.05 0.02 -0.00 -0.00 0.00 61 1 0.00 -0.02 -0.00 0.05 -0.19 -0.04 -0.00 -0.00 -0.00 62 6 -0.00 0.01 0.00 0.00 0.09 -0.01 -0.00 0.00 -0.00 63 1 0.00 0.01 -0.01 0.04 0.22 -0.13 0.00 0.00 -0.00 64 1 0.00 0.02 -0.01 0.03 0.24 -0.09 0.00 0.00 0.00 65 6 0.00 0.01 0.00 0.01 0.09 0.01 0.00 0.00 0.00 66 1 0.01 0.01 0.00 0.15 0.18 0.04 0.00 0.00 0.00 67 1 0.01 0.02 0.00 0.10 0.23 0.03 0.00 0.00 0.00 68 6 0.00 0.01 -0.00 0.04 0.11 -0.01 0.00 0.00 -0.00 69 1 -0.00 0.01 0.00 -0.03 0.19 0.02 0.00 0.00 -0.00 70 1 -0.00 0.02 0.00 0.00 0.19 0.03 0.00 0.00 0.00 71 6 -0.00 -0.01 -0.00 -0.02 -0.09 0.01 -0.00 -0.00 0.00 72 1 -0.01 -0.01 0.00 -0.07 -0.08 0.06 -0.00 -0.00 0.00 73 1 0.00 0.01 0.00 0.01 0.11 0.02 -0.00 -0.00 -0.00 74 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.04 75 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.01 0.04 76 6 -0.02 0.10 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.00 77 6 0.01 -0.01 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 78 1 -0.22 0.36 0.17 0.03 -0.05 -0.02 -0.03 0.04 0.03 79 1 0.19 -0.11 -0.08 -0.02 0.01 0.01 0.03 -0.00 -0.01 80 1 0.10 -0.07 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 81 1 -0.28 -0.01 0.23 0.03 0.00 -0.03 -0.03 0.00 0.03 82 1 0.02 -0.02 0.01 0.00 0.00 0.00 -0.17 0.04 -0.03 83 1 0.02 -0.04 0.00 0.00 -0.01 -0.00 -0.10 0.39 0.01 84 1 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 0.17 0.29 0.27 85 1 0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.03 -0.11 0.04 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 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 90 1 0.00 -0.00 0.00 0.00 -0.02 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 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 93 1 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 94 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 95 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 97 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 98 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 99 8 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 100 6 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 101 1 -0.05 0.06 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 102 6 -0.02 0.02 0.03 0.00 -0.00 -0.00 -0.01 0.00 -0.00 103 1 -0.06 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 104 1 0.02 0.07 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.00 105 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 106 1 0.02 -0.02 -0.03 -0.00 -0.00 -0.00 -0.01 0.02 0.02 107 1 -0.01 0.03 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.01 108 6 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 109 1 0.03 0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 110 1 -0.02 -0.02 -0.04 -0.00 0.00 0.00 0.01 -0.00 0.00 111 1 0.01 0.01 -0.08 -0.00 -0.00 0.01 0.01 -0.00 -0.01 130 131 132 A A A Frequencies -- 993.3189 995.0025 995.7679 Red. masses -- 2.0467 2.0603 2.0940 Frc consts -- 1.1898 1.2018 1.2233 IR Inten -- 4.0748 1.1148 1.3380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.01 2 1 -0.01 0.00 0.01 -0.01 0.02 -0.01 -0.02 -0.03 0.01 3 8 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 4 3 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 -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 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 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 1 0.02 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 17 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 21 6 0.02 -0.01 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.02 22 6 0.02 -0.00 0.03 0.01 -0.00 0.01 -0.01 0.00 -0.02 23 6 -0.05 -0.05 0.08 -0.03 -0.01 0.01 0.11 -0.02 0.03 24 1 0.01 -0.20 0.06 0.04 -0.07 -0.03 -0.18 0.02 0.21 25 1 -0.03 -0.19 0.13 -0.01 -0.02 0.08 0.03 -0.22 -0.27 26 6 0.02 0.02 -0.09 -0.01 0.01 -0.02 0.08 0.03 0.02 27 6 0.01 0.05 -0.05 0.00 0.01 -0.01 0.00 0.04 0.01 28 1 0.07 0.16 -0.25 0.00 0.03 -0.05 0.05 0.06 0.00 29 6 -0.07 0.03 -0.08 -0.01 0.01 -0.03 -0.06 -0.05 0.05 30 1 -0.26 -0.14 0.08 -0.04 -0.08 0.00 -0.08 0.15 0.03 31 1 0.09 0.17 0.14 0.06 0.05 0.04 -0.17 -0.08 -0.03 32 6 -0.06 -0.07 -0.01 0.00 -0.04 -0.00 -0.07 0.09 0.03 33 1 -0.01 -0.14 0.18 0.04 -0.05 0.05 -0.28 0.06 -0.03 34 1 -0.29 0.01 0.13 -0.06 0.00 0.04 -0.00 -0.09 0.00 35 6 0.06 0.02 -0.04 -0.00 0.01 -0.01 0.09 -0.03 0.00 36 1 0.04 0.07 -0.13 -0.01 0.05 -0.06 0.11 -0.09 0.09 37 6 -0.02 0.03 0.08 0.01 0.01 0.02 -0.09 0.03 -0.01 38 1 0.02 -0.01 0.04 0.04 -0.01 0.01 -0.15 -0.04 -0.11 39 1 0.02 0.02 0.12 0.06 0.01 0.06 -0.36 -0.03 -0.04 40 6 0.07 -0.03 0.05 0.02 0.01 0.02 -0.03 -0.11 -0.02 41 1 0.13 0.01 0.28 0.02 -0.02 0.04 0.01 -0.02 0.12 42 1 -0.04 -0.12 0.19 0.03 -0.00 0.05 -0.14 -0.15 0.03 43 6 0.10 0.03 0.02 0.02 0.00 0.02 0.05 0.01 -0.08 44 1 0.15 -0.05 0.26 0.03 0.03 0.06 0.05 -0.27 -0.05 45 1 -0.11 0.14 0.08 0.01 0.02 0.04 -0.21 0.04 -0.12 46 6 -0.04 -0.00 -0.08 -0.02 -0.01 -0.02 0.04 0.06 -0.00 47 1 -0.00 0.02 -0.11 -0.02 -0.03 -0.01 0.16 0.24 -0.11 48 6 0.02 0.01 0.03 -0.08 -0.04 -0.05 -0.02 -0.00 0.00 49 1 0.04 0.00 -0.00 -0.23 -0.02 -0.06 -0.08 0.01 -0.00 50 1 0.06 0.02 0.03 -0.20 0.02 -0.03 -0.06 0.01 0.00 51 6 -0.02 -0.01 -0.02 0.09 0.03 0.05 0.03 0.00 0.00 52 1 -0.02 -0.02 -0.03 0.08 0.04 0.07 0.04 -0.01 -0.02 53 6 -0.02 -0.01 -0.00 0.08 -0.01 0.01 0.01 -0.01 -0.00 54 6 -0.01 -0.02 -0.01 -0.02 0.09 0.04 -0.01 0.01 0.01 55 1 0.06 -0.03 0.01 -0.22 0.12 0.03 -0.04 0.01 0.04 56 1 0.00 0.05 -0.07 -0.08 -0.09 0.25 -0.03 -0.01 0.06 57 6 0.02 0.00 0.00 -0.07 -0.06 -0.03 -0.01 -0.02 -0.00 58 1 0.04 0.01 0.02 -0.06 0.05 -0.11 0.01 0.03 -0.02 59 1 0.03 0.00 0.04 -0.23 -0.03 -0.13 -0.05 -0.02 0.02 60 6 -0.01 -0.00 0.01 0.05 -0.02 -0.04 0.01 0.00 -0.02 61 1 -0.04 0.01 0.02 0.23 -0.11 -0.07 0.05 -0.02 -0.03 62 6 -0.03 0.01 -0.00 0.11 0.00 0.01 0.02 0.01 0.01 63 1 0.01 -0.02 -0.07 -0.04 0.19 0.21 -0.00 0.03 0.04 64 1 0.03 0.04 0.04 -0.11 -0.11 -0.20 -0.02 -0.01 -0.02 65 6 0.02 0.00 0.02 -0.07 0.01 -0.06 -0.01 0.01 -0.02 66 1 0.07 0.04 0.03 -0.19 -0.07 -0.09 -0.03 0.03 -0.01 67 1 0.03 0.03 0.00 -0.09 -0.07 -0.02 -0.00 -0.02 0.01 68 6 0.01 0.00 -0.03 -0.01 0.02 0.10 -0.00 0.01 0.01 69 1 0.06 0.00 -0.02 -0.24 0.02 0.09 -0.02 0.04 0.02 70 1 0.01 -0.06 0.00 -0.01 0.29 -0.03 -0.01 0.05 0.01 71 6 -0.02 0.01 0.01 0.04 -0.05 -0.02 0.00 -0.02 -0.00 72 1 -0.07 0.01 0.03 0.19 -0.07 -0.08 0.03 -0.03 -0.01 73 1 0.02 0.00 -0.01 -0.04 0.03 0.01 -0.01 -0.02 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 1 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 79 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 80 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 81 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 82 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 83 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 84 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 85 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 86 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 87 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 88 1 -0.00 0.06 0.00 -0.00 0.03 0.00 0.00 -0.04 -0.00 89 1 0.01 -0.03 0.02 0.01 -0.02 0.01 -0.01 0.02 -0.01 90 1 0.02 -0.03 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 91 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 92 1 -0.05 -0.03 0.01 -0.02 -0.01 0.01 0.03 0.02 -0.01 93 1 0.03 0.00 0.01 0.02 0.00 0.00 -0.03 -0.00 -0.01 94 1 0.03 0.01 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 95 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 96 1 0.00 0.01 0.03 0.00 0.00 0.02 -0.00 -0.01 -0.02 97 1 -0.00 0.00 0.04 -0.00 0.00 0.02 0.00 -0.00 -0.03 98 1 0.03 -0.02 -0.04 0.02 -0.01 -0.02 -0.02 0.01 0.03 99 8 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 1 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 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 104 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 105 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 106 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 107 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 108 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 109 1 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 110 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 111 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 133 134 135 A A A Frequencies -- 998.9248 1003.2565 1050.6967 Red. masses -- 2.2168 2.2582 1.4213 Frc consts -- 1.3033 1.3392 0.9245 IR Inten -- 6.9078 4.9306 3.2986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.00 2 1 0.04 0.11 0.02 0.00 -0.04 -0.03 0.00 -0.01 -0.03 3 8 -0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 4 3 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 8 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 6 6 -0.01 -0.03 -0.02 0.03 -0.01 -0.07 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -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 0.01 0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 11 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 13 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 14 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 -0.01 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 16 1 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.02 17 1 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 19 1 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.02 21 6 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 23 6 -0.01 0.04 0.11 0.01 -0.01 -0.02 0.00 -0.00 0.00 24 1 -0.09 0.13 0.15 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 25 1 -0.04 0.06 -0.00 0.01 -0.03 -0.03 -0.00 0.01 -0.00 26 6 0.04 -0.08 -0.02 0.00 0.01 0.01 -0.00 0.00 -0.00 27 6 0.04 -0.08 -0.08 -0.01 0.02 0.02 0.00 -0.00 -0.00 28 1 0.09 -0.02 -0.17 -0.01 0.01 0.03 -0.00 -0.00 -0.00 29 6 -0.02 0.07 0.05 -0.00 -0.02 -0.00 -0.00 0.00 0.00 30 1 -0.18 0.22 0.14 0.03 -0.02 -0.02 -0.00 0.00 0.00 31 1 -0.10 0.08 0.04 -0.01 -0.03 -0.01 0.00 0.00 -0.00 32 6 -0.04 0.03 -0.10 -0.00 0.01 0.02 0.00 0.00 -0.00 33 1 0.21 0.08 -0.06 -0.07 -0.00 0.00 0.01 0.00 -0.01 34 1 -0.09 0.20 -0.08 0.03 -0.04 0.00 0.00 -0.00 -0.00 35 6 0.00 -0.05 0.05 0.01 0.00 -0.01 -0.00 -0.00 0.00 36 1 0.03 -0.24 0.19 0.01 0.02 -0.01 -0.00 -0.00 0.00 37 6 -0.02 -0.10 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 38 1 -0.14 0.11 0.18 0.00 -0.02 -0.03 0.01 -0.00 0.00 39 1 -0.02 0.03 -0.29 -0.03 -0.01 0.03 -0.01 -0.00 -0.00 40 6 0.08 -0.03 -0.07 -0.01 -0.00 0.01 0.00 -0.00 0.00 41 1 0.10 0.25 0.00 -0.01 -0.04 0.01 0.00 -0.00 0.00 42 1 -0.25 -0.04 -0.20 0.02 -0.00 0.02 -0.00 -0.01 0.01 43 6 -0.02 0.08 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 44 1 0.02 0.11 0.17 -0.00 -0.04 -0.04 -0.00 -0.00 -0.00 45 1 -0.07 0.12 0.03 -0.01 -0.02 -0.02 -0.00 0.00 0.00 46 6 0.01 -0.02 0.05 -0.00 0.01 -0.01 0.00 0.00 0.00 47 1 -0.03 -0.13 0.10 0.01 0.05 -0.03 0.00 0.00 -0.00 48 6 0.01 -0.02 -0.02 0.04 -0.09 -0.01 0.01 0.00 -0.00 49 1 0.04 -0.02 -0.02 0.13 -0.09 -0.21 -0.02 0.01 0.02 50 1 0.02 -0.02 -0.03 0.26 0.06 0.05 0.08 -0.03 -0.01 51 6 -0.01 0.01 0.02 -0.07 0.03 0.02 -0.01 0.01 0.01 52 1 -0.04 0.04 0.07 -0.19 0.16 0.19 -0.01 0.01 0.01 53 6 0.01 0.02 0.01 0.01 0.00 0.07 -0.01 -0.03 0.00 54 6 0.01 0.02 -0.00 -0.05 0.10 -0.05 0.01 0.01 -0.01 55 1 -0.02 0.02 -0.06 -0.06 0.10 -0.19 -0.03 0.01 0.03 56 1 0.02 -0.04 0.01 -0.01 0.01 -0.10 0.05 -0.02 -0.09 57 6 -0.01 0.02 -0.01 0.01 0.05 -0.07 0.00 -0.00 -0.00 58 1 -0.03 -0.03 -0.00 -0.03 -0.01 -0.08 0.00 0.01 -0.02 59 1 0.01 0.02 -0.07 -0.09 0.07 -0.30 -0.01 0.00 0.01 60 6 -0.00 -0.01 0.01 0.03 -0.08 0.11 -0.01 0.01 0.01 61 1 -0.01 -0.02 0.01 0.11 -0.13 0.09 -0.01 0.02 0.01 62 6 0.01 -0.01 -0.01 0.01 -0.01 -0.09 -0.00 -0.02 0.01 63 1 -0.01 0.01 0.02 -0.01 0.17 -0.15 -0.01 -0.09 0.05 64 1 -0.01 -0.02 -0.03 -0.01 -0.01 -0.11 0.01 0.02 -0.01 65 6 -0.01 -0.01 0.01 -0.03 -0.03 0.09 -0.01 -0.01 -0.00 66 1 -0.02 -0.07 -0.01 0.13 -0.23 0.01 -0.05 -0.07 -0.02 67 1 -0.02 0.00 -0.02 -0.11 0.11 -0.14 0.03 0.04 0.01 68 6 -0.00 -0.01 0.02 0.07 -0.05 0.06 -0.01 0.02 0.01 69 1 -0.04 -0.05 0.01 -0.13 -0.31 -0.04 -0.02 0.03 0.01 70 1 0.01 0.02 -0.02 0.17 0.03 -0.20 -0.03 0.05 0.02 71 6 0.01 0.02 -0.01 -0.03 0.08 0.01 0.02 0.00 -0.02 72 1 0.02 0.02 -0.02 -0.15 0.10 0.09 0.03 0.00 -0.02 73 1 0.01 0.10 0.00 0.05 -0.05 -0.08 0.00 0.02 0.01 74 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 75 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 76 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 77 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 78 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 79 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.04 -0.01 80 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.04 -0.00 0.02 81 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.02 82 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.00 83 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 84 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 85 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.03 86 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.02 87 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.08 88 1 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.48 0.03 89 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.10 -0.31 0.19 90 1 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.18 -0.23 0.13 91 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 0.06 92 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.16 0.02 -0.08 93 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.28 -0.16 -0.02 94 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.10 0.03 -0.11 95 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.09 0.01 0.01 96 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 -0.03 -0.07 97 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.10 -0.35 98 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.20 0.06 0.22 99 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 100 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 101 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 102 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 103 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 104 1 0.00 0.02 0.01 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 107 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 108 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 109 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 110 1 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 111 1 -0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 136 137 138 A A A Frequencies -- 1051.3610 1051.4410 1052.0856 Red. masses -- 1.7343 1.7373 1.4049 Frc consts -- 1.1295 1.1316 0.9162 IR Inten -- 3.7681 15.4556 0.4836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 2 1 -0.01 0.02 0.05 0.01 -0.02 -0.03 -0.01 0.00 0.00 3 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 3 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 7 8 0.01 0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 8 8 -0.02 0.01 -0.03 -0.02 0.01 -0.03 -0.00 0.00 -0.01 9 6 -0.01 -0.02 -0.00 0.01 0.05 0.01 -0.00 -0.00 0.00 10 1 -0.00 -0.01 -0.00 0.00 0.03 -0.01 -0.00 -0.00 -0.00 11 1 -0.02 -0.03 0.00 0.05 0.10 -0.01 -0.00 -0.01 0.00 12 6 -0.01 -0.01 0.00 0.03 0.03 -0.01 -0.00 -0.00 0.00 13 1 0.01 0.01 -0.00 -0.04 -0.01 0.01 0.00 0.00 -0.00 14 1 -0.01 -0.05 0.02 0.03 0.14 -0.06 -0.00 -0.01 0.00 15 6 0.05 -0.03 0.05 0.05 -0.03 0.04 0.01 -0.01 0.01 16 1 0.18 -0.04 0.13 0.18 -0.04 0.13 0.04 -0.01 0.03 17 1 0.04 0.01 0.03 0.04 0.01 0.03 0.01 0.00 0.01 18 6 0.05 -0.01 0.07 0.05 -0.01 0.07 0.01 -0.00 0.02 19 1 0.03 -0.10 0.08 0.03 -0.09 0.08 0.01 -0.02 0.02 20 1 0.08 -0.05 0.18 0.08 -0.05 0.17 0.02 -0.01 0.04 21 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.03 -0.01 0.02 23 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 25 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 26 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 28 1 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 0.01 0.01 0.01 -0.02 -0.01 -0.00 0.01 0.00 31 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 34 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 35 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 37 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 39 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 40 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 41 1 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.00 0.01 -0.01 42 1 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 43 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 44 1 -0.00 0.01 0.01 -0.00 -0.02 -0.02 0.00 0.01 0.01 45 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 46 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 47 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 48 6 -0.04 -0.01 0.01 0.03 0.01 -0.01 -0.01 -0.00 0.00 49 1 0.07 -0.02 -0.05 -0.06 0.02 0.04 0.01 -0.00 -0.01 50 1 -0.21 0.07 0.04 0.17 -0.06 -0.03 -0.04 0.01 0.01 51 6 0.03 -0.02 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 52 1 0.03 -0.02 -0.02 -0.03 0.02 0.02 0.01 -0.01 -0.00 53 6 0.02 0.07 -0.01 -0.02 -0.06 0.01 0.00 0.01 -0.00 54 6 -0.02 -0.01 0.04 0.02 0.01 -0.03 -0.00 -0.00 0.01 55 1 0.08 -0.02 -0.09 -0.07 0.02 0.08 0.01 -0.00 -0.02 56 1 -0.14 0.04 0.26 0.12 -0.03 -0.22 -0.02 0.01 0.04 57 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 58 1 -0.01 -0.04 0.04 0.01 0.04 -0.04 -0.00 -0.01 0.01 59 1 0.03 -0.00 -0.03 -0.03 0.00 0.02 0.01 0.00 -0.01 60 6 0.01 -0.04 -0.03 -0.01 0.03 0.02 0.00 -0.01 -0.00 61 1 0.03 -0.04 -0.03 -0.02 0.04 0.03 0.00 -0.01 -0.01 62 6 0.01 0.05 -0.02 -0.01 -0.04 0.02 0.00 0.01 -0.00 63 1 0.02 0.23 -0.13 -0.01 -0.19 0.11 0.00 0.04 -0.02 64 1 -0.02 -0.05 0.02 0.01 0.04 -0.02 -0.00 -0.01 0.00 65 6 0.02 0.03 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 66 1 0.13 0.20 0.07 -0.11 -0.17 -0.06 0.02 0.04 0.01 67 1 -0.08 -0.11 -0.02 0.07 0.09 0.02 -0.01 -0.02 -0.00 68 6 0.04 -0.06 -0.03 -0.03 0.05 0.03 0.01 -0.01 -0.01 69 1 0.05 -0.08 -0.04 -0.04 0.06 0.03 0.01 -0.01 -0.01 70 1 0.07 -0.14 -0.06 -0.05 0.12 0.05 0.01 -0.02 -0.01 71 6 -0.06 -0.01 0.05 0.05 0.01 -0.04 -0.01 -0.00 0.01 72 1 -0.07 -0.01 0.06 0.05 0.00 -0.05 -0.01 -0.00 0.01 73 1 -0.01 -0.07 -0.01 0.00 0.05 0.01 -0.00 -0.01 -0.00 74 6 -0.03 0.08 0.01 -0.03 0.07 0.01 -0.01 0.02 0.00 75 6 -0.04 -0.04 -0.07 -0.04 -0.04 -0.07 -0.01 -0.01 -0.02 76 6 -0.01 0.02 0.01 0.03 -0.05 -0.03 -0.00 0.00 0.00 77 6 0.02 -0.01 -0.01 -0.05 0.01 0.04 0.00 -0.00 -0.00 78 1 -0.00 0.04 -0.00 0.02 -0.10 -0.01 -0.00 0.01 -0.00 79 1 -0.05 0.05 0.02 0.12 -0.16 -0.06 -0.01 0.01 0.00 80 1 0.05 -0.00 -0.03 -0.15 -0.01 0.08 0.01 -0.00 -0.00 81 1 0.04 0.02 -0.03 -0.13 -0.06 0.08 0.01 0.00 -0.00 82 1 -0.06 0.34 -0.03 -0.06 0.33 -0.03 -0.01 0.08 -0.01 83 1 -0.10 0.16 -0.07 -0.10 0.15 -0.07 -0.02 0.04 -0.02 84 1 -0.11 -0.08 -0.15 -0.10 -0.08 -0.15 -0.03 -0.02 -0.04 85 1 -0.18 -0.21 -0.23 -0.18 -0.21 -0.23 -0.04 -0.05 -0.06 86 6 -0.01 0.01 0.01 0.00 -0.02 -0.00 0.06 0.02 -0.03 87 6 -0.02 -0.01 0.00 0.02 0.02 0.03 0.04 -0.01 -0.05 88 1 0.02 0.05 -0.01 0.00 -0.15 -0.01 -0.08 0.08 0.06 89 1 0.03 -0.09 0.01 -0.03 0.09 -0.06 -0.05 0.19 0.07 90 1 0.03 0.04 0.01 -0.06 0.08 -0.04 0.01 -0.30 0.05 91 6 -0.00 0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.07 0.09 92 1 -0.06 -0.06 0.01 -0.06 -0.02 0.03 0.36 0.25 -0.10 93 1 0.02 -0.03 0.02 0.10 0.05 0.01 -0.26 0.03 -0.10 94 1 0.11 0.04 0.01 -0.02 -0.00 0.04 -0.36 -0.13 -0.12 95 6 0.03 -0.02 0.01 -0.03 -0.01 -0.00 -0.06 0.07 -0.03 96 1 0.00 -0.03 -0.11 0.04 0.00 0.01 -0.09 0.09 0.38 97 1 0.00 0.01 -0.09 -0.03 0.03 0.11 0.05 -0.09 0.15 98 1 -0.08 0.06 0.10 0.06 -0.01 -0.06 0.19 -0.19 -0.25 99 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 100 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 101 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 102 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 103 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 104 1 0.02 -0.00 0.00 0.02 -0.01 -0.00 0.01 -0.00 0.00 105 6 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 106 1 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 107 1 -0.01 0.02 0.03 -0.01 0.01 0.02 -0.00 0.00 0.01 108 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 109 1 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 110 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 111 1 0.02 -0.01 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.00 139 140 141 A A A Frequencies -- 1052.8677 1058.9195 1059.7135 Red. masses -- 1.8818 1.7721 1.7291 Frc consts -- 1.2291 1.1707 1.1441 IR Inten -- 9.8135 1.4407 0.7775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.01 0.02 -0.03 -0.01 0.01 -0.02 2 1 0.01 -0.01 -0.03 -0.01 0.01 0.01 -0.01 0.00 -0.01 3 8 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 4 3 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 7 8 0.03 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.03 -0.11 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.06 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.11 -0.22 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.07 -0.06 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.09 0.03 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.06 -0.31 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.05 -0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.01 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.03 -0.02 0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.01 -0.00 0.01 22 6 -0.00 0.00 -0.00 0.02 -0.00 0.02 0.01 -0.00 0.02 23 6 0.00 0.00 -0.00 -0.02 0.09 0.00 0.01 0.05 0.00 24 1 0.00 0.00 -0.00 0.02 -0.06 0.00 -0.04 0.16 0.02 25 1 0.00 0.01 -0.00 -0.01 0.35 -0.00 -0.01 -0.01 -0.04 26 6 -0.00 -0.01 0.00 0.01 -0.04 -0.09 0.00 -0.02 -0.05 27 6 -0.00 0.00 0.01 0.05 -0.06 0.08 -0.07 -0.04 0.01 28 1 -0.00 0.00 0.01 0.09 -0.05 0.09 -0.10 -0.04 0.00 29 6 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.06 -0.04 -0.04 30 1 0.01 -0.01 -0.01 0.15 -0.17 -0.08 0.08 -0.10 -0.04 31 1 -0.01 0.00 0.00 -0.23 0.24 0.18 0.19 -0.11 -0.08 32 6 -0.00 0.00 0.00 -0.01 -0.00 0.03 -0.01 -0.01 0.00 33 1 0.00 0.01 -0.01 0.01 0.05 -0.08 0.21 0.11 -0.12 34 1 -0.01 -0.01 0.01 -0.08 -0.12 0.08 -0.23 -0.11 0.16 35 6 0.01 0.00 -0.00 -0.03 -0.01 -0.03 0.01 0.06 0.06 36 1 0.01 0.00 -0.00 -0.03 -0.03 -0.03 0.02 0.08 0.10 37 6 -0.00 -0.00 0.00 0.05 -0.02 0.01 -0.07 -0.02 -0.03 38 1 0.00 0.00 0.01 0.27 0.05 0.15 -0.25 0.00 -0.07 39 1 -0.00 0.00 -0.00 -0.07 0.01 -0.10 -0.05 0.01 -0.06 40 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.00 -0.01 0.04 41 1 0.01 -0.01 0.01 0.12 -0.14 0.44 -0.00 -0.06 0.04 42 1 0.00 0.01 -0.00 -0.09 0.05 -0.17 0.06 -0.03 0.10 43 6 0.00 -0.00 -0.00 -0.02 -0.06 -0.10 0.01 0.02 0.02 44 1 -0.00 -0.01 -0.01 -0.06 -0.22 -0.24 -0.04 -0.13 -0.15 45 1 0.00 0.00 0.01 -0.06 -0.07 -0.12 0.06 0.23 0.27 46 6 -0.00 0.00 -0.01 -0.03 0.10 0.03 0.06 0.00 -0.03 47 1 -0.00 0.00 -0.01 -0.05 0.13 0.04 0.08 -0.01 -0.04 48 6 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 49 1 -0.05 0.02 0.03 -0.01 0.00 -0.00 -0.16 0.02 -0.03 50 1 0.14 -0.04 -0.02 -0.00 0.00 0.00 0.15 0.01 0.01 51 6 -0.02 0.02 0.01 0.00 0.00 -0.00 0.00 0.05 -0.04 52 1 -0.02 0.02 0.01 0.00 0.00 -0.00 0.00 0.08 -0.06 53 6 -0.01 -0.05 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 54 6 0.01 0.01 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.01 55 1 -0.05 0.02 0.06 0.01 -0.00 -0.02 0.03 0.01 -0.15 56 1 0.09 -0.03 -0.16 -0.01 -0.00 0.03 -0.03 -0.04 0.10 57 6 0.00 -0.00 -0.01 0.00 0.00 0.01 0.04 -0.00 0.05 58 1 0.01 0.03 -0.02 0.01 -0.01 0.02 0.14 -0.02 0.21 59 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 0.02 60 6 -0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.05 -0.04 -0.01 61 1 -0.01 0.03 0.02 -0.01 -0.01 -0.00 -0.07 -0.07 -0.02 62 6 -0.01 -0.03 0.01 0.00 0.01 -0.00 0.01 0.04 -0.03 63 1 -0.01 -0.15 0.08 0.00 0.01 -0.01 -0.01 -0.04 0.03 64 1 0.01 0.04 -0.02 0.00 0.02 -0.01 0.02 0.23 -0.17 65 6 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 -0.01 66 1 -0.09 -0.14 -0.04 0.01 0.01 0.01 0.01 -0.01 -0.00 67 1 0.05 0.07 0.01 -0.02 -0.02 -0.01 -0.17 -0.19 -0.08 68 6 -0.02 0.04 0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 69 1 -0.03 0.06 0.03 0.00 0.00 0.00 -0.01 0.11 0.04 70 1 -0.04 0.08 0.03 0.00 -0.02 -0.00 0.01 -0.10 -0.00 71 6 0.04 0.00 -0.03 -0.00 0.00 0.01 0.04 -0.00 0.05 72 1 0.04 0.00 -0.04 0.00 0.00 0.01 0.06 -0.00 0.07 73 1 0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.02 0.00 74 6 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 75 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 76 6 -0.06 0.11 0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 77 6 0.10 -0.02 -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 78 1 -0.04 0.22 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 1 -0.28 0.34 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 0.32 0.01 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 81 1 0.28 0.13 -0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 82 1 -0.01 0.10 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 83 1 -0.03 0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 84 1 -0.04 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 85 1 -0.05 -0.06 -0.07 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 -0.01 -0.00 -0.00 -0.01 88 1 0.00 -0.02 -0.00 -0.00 0.05 0.00 -0.00 0.03 0.00 89 1 -0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 -0.01 0.01 90 1 -0.01 0.01 -0.01 0.01 -0.03 0.01 0.01 -0.02 0.01 91 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 92 1 -0.01 -0.00 0.00 -0.03 -0.02 0.01 -0.02 -0.01 0.01 93 1 0.01 0.01 0.00 0.02 0.00 0.01 0.01 0.00 0.00 94 1 -0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 95 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 96 1 0.01 -0.00 -0.00 0.00 0.01 0.03 0.00 0.01 0.02 97 1 -0.00 0.00 0.01 -0.00 -0.00 0.03 -0.00 -0.00 0.02 98 1 0.01 0.00 -0.00 0.03 -0.02 -0.04 0.02 -0.01 -0.03 99 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 100 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 101 1 -0.01 0.01 0.00 0.01 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 104 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 105 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 106 1 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 107 1 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 108 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 109 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 110 1 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 111 1 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1060.0662 1061.4165 1065.4465 Red. masses -- 1.7300 1.8031 1.8745 Frc consts -- 1.1454 1.1968 1.2537 IR Inten -- 0.2836 11.9127 2.8004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.00 0.00 0.00 0.02 0.01 0.06 2 1 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.02 0.04 0.05 3 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 4 3 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 8 -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 -0.01 -0.00 -0.01 7 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 -0.01 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 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 -0.01 -0.01 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 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 16 1 0.00 -0.00 0.00 0.03 -0.01 0.02 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.04 22 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.03 0.01 -0.04 23 6 -0.00 -0.05 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.01 24 1 0.03 -0.15 -0.01 -0.00 0.00 0.00 -0.00 0.37 -0.05 25 1 0.00 0.00 0.03 0.00 -0.01 0.00 0.02 -0.26 0.03 26 6 -0.01 0.02 0.04 0.00 -0.00 0.00 0.10 -0.06 0.03 27 6 0.05 0.04 -0.02 -0.00 0.00 -0.00 -0.06 -0.00 0.03 28 1 0.07 0.04 -0.01 -0.00 0.00 -0.00 -0.06 0.02 -0.01 29 6 -0.05 0.03 0.03 0.00 -0.00 -0.00 0.03 -0.05 -0.01 30 1 -0.09 0.09 0.05 -0.00 0.00 0.00 0.26 -0.13 -0.15 31 1 -0.13 0.07 0.05 0.00 -0.00 -0.00 -0.16 0.04 0.03 32 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.10 -0.03 0.05 33 1 -0.15 -0.08 0.09 0.00 0.00 0.00 -0.17 -0.09 0.12 34 1 0.19 0.10 -0.14 -0.00 0.00 -0.00 -0.12 -0.04 0.07 35 6 -0.00 -0.05 -0.04 0.00 0.00 0.00 0.02 0.08 -0.08 36 1 -0.01 -0.06 -0.08 0.00 -0.00 0.00 0.02 0.05 -0.07 37 6 0.05 0.01 0.02 -0.00 -0.00 -0.00 0.05 -0.01 0.04 38 1 0.20 -0.01 0.05 -0.01 -0.00 -0.00 -0.18 0.01 -0.01 39 1 0.02 -0.01 0.05 0.00 0.00 0.00 0.40 0.04 0.11 40 6 0.00 0.01 -0.03 0.00 0.00 -0.00 -0.00 0.03 -0.07 41 1 -0.01 0.06 -0.07 -0.00 0.00 -0.00 0.05 -0.02 0.12 42 1 -0.04 0.01 -0.04 -0.00 -0.00 0.00 -0.10 0.16 -0.39 43 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.03 0.01 -0.00 44 1 0.03 0.12 0.13 0.00 0.00 0.00 0.05 -0.03 0.11 45 1 -0.04 -0.18 -0.21 0.00 0.00 0.01 -0.08 0.02 -0.02 46 6 -0.04 -0.01 0.02 0.00 -0.00 -0.00 -0.07 -0.04 0.02 47 1 -0.06 -0.00 0.03 0.00 -0.00 -0.00 -0.09 -0.04 0.03 48 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 49 1 -0.19 0.02 -0.03 0.01 -0.00 0.00 0.02 -0.00 -0.00 50 1 0.21 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 51 6 0.00 0.07 -0.05 0.00 -0.00 0.00 0.00 0.01 0.00 52 1 0.00 0.11 -0.07 -0.00 -0.00 0.00 0.00 0.01 0.00 53 6 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 54 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 55 1 0.02 0.01 -0.16 -0.00 -0.00 0.00 -0.01 -0.00 0.02 56 1 -0.03 -0.04 0.11 -0.00 0.00 0.00 -0.00 -0.00 0.01 57 6 0.05 -0.01 0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 58 1 0.19 -0.02 0.27 -0.00 -0.00 -0.00 0.02 -0.01 0.04 59 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.02 0.00 -0.03 60 6 -0.06 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 61 1 -0.08 -0.08 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 62 6 0.01 0.05 -0.04 -0.00 -0.00 0.00 -0.00 0.01 -0.00 63 1 -0.01 -0.06 0.04 0.00 0.00 -0.00 0.00 0.01 -0.01 64 1 0.03 0.30 -0.21 -0.00 -0.01 0.00 0.00 0.02 -0.01 65 6 -0.05 -0.06 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 66 1 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.00 67 1 -0.21 -0.24 -0.10 0.00 0.00 0.00 -0.01 -0.02 0.00 68 6 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 69 1 -0.02 0.17 0.05 0.00 -0.00 -0.00 -0.01 0.04 0.01 70 1 0.02 -0.13 -0.00 0.00 0.00 -0.00 0.01 -0.04 -0.01 71 6 0.06 -0.01 0.06 -0.00 0.00 -0.00 0.00 -0.01 0.01 72 1 0.08 -0.01 0.09 -0.00 0.00 -0.00 0.01 -0.01 0.01 73 1 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.01 74 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 75 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 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 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 79 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 80 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 81 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 82 1 0.00 0.00 -0.00 -0.01 0.05 -0.01 -0.00 -0.00 0.00 83 1 -0.00 0.00 -0.00 -0.02 0.03 -0.01 0.00 -0.00 0.00 84 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 85 1 -0.00 -0.00 -0.00 -0.02 -0.03 -0.03 0.00 0.00 0.01 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 0.01 0.00 0.01 88 1 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.00 89 1 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.02 -0.02 90 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.02 -0.01 91 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 92 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.07 0.04 -0.02 93 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.01 -0.01 94 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 95 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.01 96 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.04 97 1 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.06 98 1 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.05 0.03 0.06 99 8 0.00 -0.00 0.00 0.03 -0.04 0.01 -0.00 0.00 -0.00 100 6 -0.00 0.00 0.00 -0.05 0.09 0.04 -0.00 -0.00 0.00 101 1 -0.00 -0.00 -0.00 0.06 -0.12 -0.06 0.00 -0.00 0.00 102 6 -0.00 0.00 -0.00 -0.07 0.04 -0.07 -0.00 0.00 0.00 103 1 0.00 -0.00 0.00 0.08 -0.03 0.09 -0.00 0.00 -0.00 104 1 -0.01 0.00 0.00 -0.38 0.07 -0.00 0.00 -0.00 -0.00 105 6 0.00 -0.00 -0.00 0.00 -0.09 -0.12 -0.00 -0.00 0.00 106 1 0.00 -0.00 -0.00 0.12 -0.12 -0.19 0.00 -0.00 -0.00 107 1 0.00 -0.00 -0.00 0.12 -0.26 -0.37 -0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.06 0.02 0.14 0.00 -0.00 -0.00 109 1 0.00 0.00 0.00 0.21 0.04 0.10 -0.00 -0.00 0.00 110 1 0.00 0.00 0.00 0.27 0.15 0.37 -0.00 -0.00 -0.00 111 1 -0.00 0.00 0.00 -0.37 0.11 0.09 -0.00 0.00 -0.00 145 146 147 A A A Frequencies -- 1069.2342 1077.2682 1094.0102 Red. masses -- 1.7971 3.1542 7.0109 Frc consts -- 1.2105 2.1567 4.9439 IR Inten -- 0.3004 28.7493 159.6152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.06 0.01 0.18 -0.00 0.00 0.00 2 1 0.00 -0.01 -0.03 0.15 0.10 0.09 0.01 0.02 -0.02 3 8 0.00 0.00 -0.00 0.04 0.01 -0.03 0.00 0.00 0.00 4 3 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 5 8 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.01 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 8 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.35 0.18 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 10 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.13 -0.20 -0.31 16 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.05 -0.17 -0.11 17 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.07 0.05 -0.18 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 -0.34 0.09 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.16 -0.08 20 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.05 -0.26 -0.01 21 6 -0.00 0.00 -0.01 -0.05 0.00 -0.10 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.01 -0.07 0.02 -0.10 -0.00 0.00 -0.00 23 6 0.00 0.00 -0.01 -0.02 0.01 -0.06 0.00 0.00 -0.00 24 1 0.00 0.02 -0.01 0.05 -0.16 -0.07 -0.00 0.00 -0.00 25 1 0.00 -0.01 0.00 0.01 0.31 0.03 0.00 0.00 -0.00 26 6 0.00 -0.01 0.01 -0.08 -0.15 0.08 -0.00 -0.01 0.00 27 6 -0.00 0.01 0.01 0.01 0.09 0.09 -0.00 0.00 0.00 28 1 -0.00 0.01 0.00 0.08 0.10 0.11 -0.00 0.00 0.00 29 6 -0.00 -0.01 0.00 -0.05 -0.02 -0.04 -0.00 -0.00 -0.00 30 1 0.01 -0.01 -0.01 -0.12 -0.09 0.02 0.00 -0.01 -0.00 31 1 -0.02 0.01 0.01 0.07 0.03 0.05 -0.00 0.00 0.00 32 6 -0.01 0.00 0.00 -0.01 0.03 -0.06 -0.00 0.00 -0.00 33 1 -0.01 -0.00 0.01 0.26 0.13 -0.12 0.01 0.00 -0.00 34 1 -0.01 0.01 -0.00 -0.11 0.04 0.00 -0.00 0.00 -0.00 35 6 0.01 0.00 -0.01 0.12 -0.01 0.03 0.00 0.00 -0.00 36 1 0.01 0.00 -0.01 0.14 0.02 0.10 0.01 -0.00 0.00 37 6 0.00 -0.00 0.01 -0.06 -0.01 0.04 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.01 0.05 0.02 0.11 -0.00 0.00 0.00 39 1 0.03 0.00 0.01 -0.23 0.01 -0.09 0.00 0.00 -0.00 40 6 0.00 0.01 -0.00 0.06 0.05 0.06 0.00 0.00 -0.00 41 1 0.00 0.01 -0.00 0.03 0.06 -0.05 0.00 0.00 0.00 42 1 -0.00 0.02 -0.03 0.04 0.06 0.02 -0.01 0.00 -0.01 43 6 0.00 -0.00 0.00 0.02 -0.07 0.00 0.00 -0.00 -0.00 44 1 0.01 0.00 0.01 -0.03 -0.10 -0.17 0.00 -0.01 -0.00 45 1 -0.00 -0.01 -0.01 0.09 -0.02 0.08 -0.00 0.00 0.00 46 6 -0.01 -0.00 -0.01 -0.05 0.02 -0.13 -0.00 0.00 -0.00 47 1 -0.02 -0.01 -0.00 -0.09 -0.07 -0.09 -0.01 -0.00 -0.00 48 6 -0.10 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 49 1 -0.31 0.04 0.01 0.06 -0.01 0.01 0.02 0.00 0.01 50 1 -0.05 0.01 0.01 -0.05 -0.02 -0.02 -0.02 -0.01 -0.01 51 6 0.04 -0.04 -0.08 0.00 -0.01 0.01 0.00 -0.00 0.00 52 1 0.03 -0.02 -0.08 -0.00 -0.02 0.03 -0.00 -0.01 0.02 53 6 0.09 -0.02 0.08 -0.01 0.02 -0.01 0.00 0.00 -0.00 54 6 0.03 0.02 -0.09 0.00 -0.00 0.02 0.00 0.00 0.00 55 1 0.13 0.01 -0.32 -0.01 -0.00 0.01 -0.00 0.00 -0.00 56 1 -0.02 0.00 0.03 -0.01 -0.01 0.05 0.00 -0.01 0.01 57 6 0.04 0.00 0.05 -0.01 0.01 0.00 -0.00 0.00 -0.00 58 1 -0.11 0.01 -0.18 -0.00 -0.02 0.03 -0.00 -0.01 0.00 59 1 0.26 -0.03 0.37 -0.01 0.00 -0.04 -0.00 0.00 -0.01 60 6 -0.08 0.02 0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.00 61 1 -0.08 -0.01 0.03 -0.01 -0.02 -0.02 -0.01 -0.00 -0.01 62 6 0.03 -0.04 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 63 1 -0.05 -0.10 0.18 0.01 0.06 -0.03 0.00 0.02 -0.01 64 1 -0.05 -0.02 -0.11 -0.00 -0.01 0.01 -0.00 -0.00 0.00 65 6 0.02 0.03 0.04 0.00 0.01 -0.01 0.00 0.00 -0.00 66 1 0.23 0.12 0.07 -0.00 0.04 0.01 -0.01 0.01 0.00 67 1 -0.08 0.01 -0.08 0.01 -0.02 0.01 0.01 -0.01 0.01 68 6 0.01 -0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 69 1 0.09 -0.34 -0.10 -0.00 0.03 0.01 0.00 0.01 0.00 70 1 -0.11 0.35 0.10 0.01 -0.04 -0.01 -0.00 -0.01 0.00 71 6 -0.04 0.03 -0.05 -0.01 -0.00 0.01 -0.00 -0.00 0.00 72 1 -0.06 0.04 -0.10 -0.00 -0.01 0.02 0.00 -0.00 0.01 73 1 -0.03 0.05 -0.00 -0.00 0.24 0.03 0.00 0.05 0.01 74 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.08 -0.00 0.14 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.11 -0.10 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 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 79 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 80 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 81 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 82 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.38 0.01 0.09 83 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.23 -0.12 84 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.06 -0.18 85 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.07 0.13 -0.19 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 0.02 0.01 0.03 0.00 -0.00 0.00 88 1 0.00 -0.01 -0.00 0.01 -0.17 -0.01 0.00 -0.00 -0.00 89 1 -0.00 0.00 -0.00 -0.02 0.07 -0.06 -0.00 0.00 -0.00 90 1 -0.00 0.01 -0.00 -0.05 0.07 -0.04 0.00 0.00 -0.00 91 6 0.00 -0.00 0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 92 1 0.01 0.01 -0.00 0.18 0.10 -0.05 0.00 0.00 -0.00 93 1 -0.01 -0.00 -0.00 -0.12 -0.01 -0.04 -0.00 0.00 -0.00 94 1 -0.00 -0.00 -0.00 -0.08 -0.03 -0.06 -0.00 -0.00 -0.00 95 6 0.00 -0.00 0.00 0.04 -0.01 0.02 0.00 -0.00 0.00 96 1 -0.00 -0.00 -0.01 -0.03 -0.03 -0.10 -0.00 -0.00 -0.00 97 1 0.00 0.00 -0.01 0.01 0.00 -0.13 0.00 0.00 -0.00 98 1 -0.01 0.01 0.01 -0.12 0.07 0.15 -0.00 0.00 0.00 99 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 100 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 101 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 102 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 103 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 104 1 -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 -0.01 0.00 -0.00 106 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 107 1 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 108 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 109 1 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 110 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.00 0.01 111 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 148 149 150 A A A Frequencies -- 1112.7947 1113.4588 1115.5281 Red. masses -- 2.3038 3.7403 6.7126 Frc consts -- 1.6808 2.7322 4.9216 IR Inten -- 35.6955 130.7570 97.5738 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 0.01 2 1 0.00 0.03 0.10 0.01 0.03 0.06 0.00 0.01 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 3 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 6 6 0.01 0.02 -0.04 0.01 0.00 -0.03 0.00 -0.00 -0.00 7 8 0.08 -0.05 -0.07 -0.16 0.10 0.15 0.06 -0.05 -0.06 8 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 9 6 -0.10 -0.02 0.03 0.21 0.04 -0.07 -0.08 -0.02 0.02 10 1 -0.08 -0.02 0.02 0.16 0.04 -0.04 -0.06 -0.01 0.02 11 1 0.04 0.06 -0.00 -0.08 -0.12 0.00 0.05 0.06 -0.01 12 6 -0.01 0.09 0.07 0.03 -0.18 -0.13 -0.01 0.08 0.05 13 1 -0.01 0.09 0.05 0.02 -0.18 -0.11 -0.01 0.08 0.04 14 1 -0.02 -0.01 -0.01 0.04 0.01 0.01 -0.02 0.01 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 16 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 17 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 19 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 21 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 22 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 23 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.00 -0.01 25 1 -0.00 -0.01 0.03 -0.00 -0.00 0.02 -0.00 -0.01 0.01 26 6 0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 27 6 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 28 1 0.05 0.01 -0.03 0.04 0.01 -0.01 0.02 0.00 -0.01 29 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.02 0.00 0.01 0.01 0.00 0.02 0.00 -0.01 31 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 32 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.03 0.03 -0.00 -0.02 0.02 0.00 -0.01 0.01 34 1 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.00 35 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 36 1 -0.01 0.06 0.01 -0.00 0.05 0.02 0.00 0.04 0.01 37 6 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 38 1 -0.04 0.01 0.02 -0.03 0.01 0.01 -0.02 0.01 0.01 39 1 -0.00 0.00 -0.04 -0.00 0.00 -0.03 -0.00 0.00 -0.03 40 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.01 -0.01 0.04 0.01 -0.00 0.03 0.01 0.00 0.02 42 1 0.01 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.01 0.01 43 6 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 44 1 -0.03 0.02 -0.04 -0.02 0.01 -0.03 -0.01 0.01 -0.01 45 1 0.03 -0.02 -0.00 0.02 -0.02 -0.01 0.01 -0.02 -0.02 46 6 0.01 0.01 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 47 1 0.04 0.07 -0.03 0.03 0.06 -0.02 0.02 0.05 -0.02 48 6 0.01 -0.07 0.02 0.01 -0.05 0.01 0.00 -0.00 -0.00 49 1 0.11 -0.08 -0.16 0.10 -0.06 -0.12 0.01 -0.00 -0.00 50 1 0.15 0.11 0.08 0.12 0.07 0.06 0.01 -0.00 -0.00 51 6 0.05 0.08 0.03 0.04 0.06 0.03 0.00 0.00 0.01 52 1 -0.02 0.37 0.04 -0.03 0.28 0.06 -0.01 0.01 0.02 53 6 -0.07 0.08 0.03 -0.06 0.06 0.02 -0.01 0.00 0.00 54 6 -0.00 -0.03 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 55 1 0.10 -0.04 -0.09 0.07 -0.03 -0.09 0.00 0.00 -0.01 56 1 0.08 0.06 -0.21 0.07 0.03 -0.18 0.01 -0.00 -0.01 57 6 0.01 -0.09 -0.00 0.01 -0.07 -0.00 -0.00 -0.01 0.00 58 1 0.16 0.12 0.05 0.13 0.10 0.04 0.01 0.01 0.00 59 1 -0.13 -0.06 0.16 -0.11 -0.05 0.13 -0.01 -0.00 0.01 60 6 -0.04 0.07 -0.03 -0.04 0.05 -0.03 -0.01 0.00 -0.00 61 1 -0.29 0.33 0.07 -0.27 0.26 0.05 -0.03 0.01 -0.00 62 6 0.06 -0.01 0.04 0.06 -0.00 0.03 0.01 0.00 0.00 63 1 -0.03 -0.03 0.21 -0.02 0.00 0.18 -0.00 0.01 0.01 64 1 -0.07 -0.15 -0.02 -0.06 -0.12 -0.03 -0.01 -0.01 -0.01 65 6 -0.03 0.02 -0.03 -0.02 0.02 -0.03 0.00 0.00 -0.01 66 1 -0.08 0.02 -0.03 -0.07 0.04 -0.02 -0.01 0.01 -0.00 67 1 -0.05 -0.05 -0.01 -0.02 -0.04 0.01 0.01 -0.00 0.01 68 6 0.05 -0.01 0.02 0.04 -0.01 0.01 0.00 -0.00 0.00 69 1 -0.04 -0.13 -0.03 -0.03 -0.11 -0.03 0.00 -0.01 -0.00 70 1 0.10 -0.00 -0.09 0.08 -0.02 -0.07 0.01 -0.01 -0.01 71 6 -0.05 -0.07 -0.01 -0.05 -0.06 -0.01 -0.01 -0.00 0.00 72 1 -0.21 -0.05 -0.07 -0.20 -0.04 -0.03 -0.03 -0.00 0.01 73 1 0.06 -0.15 -0.07 0.06 -0.08 -0.05 0.01 0.01 -0.00 74 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 75 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 76 6 0.04 0.03 -0.00 -0.07 -0.05 0.00 0.03 0.02 -0.00 77 6 -0.02 -0.04 -0.01 0.04 0.08 0.03 -0.02 -0.03 -0.01 78 1 0.04 0.03 -0.01 -0.09 -0.07 0.03 0.04 0.02 -0.01 79 1 0.00 0.01 -0.02 -0.01 -0.01 0.03 0.00 0.01 -0.01 80 1 0.02 -0.10 0.04 -0.05 0.20 -0.09 0.02 -0.08 0.03 81 1 -0.06 0.04 0.07 0.13 -0.08 -0.13 -0.05 0.03 0.05 82 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 83 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 84 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 85 1 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 1 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 89 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 90 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 91 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 92 1 0.02 0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 93 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 94 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -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 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 97 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 98 1 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 99 8 -0.01 -0.01 -0.03 0.01 0.02 0.05 0.08 0.16 0.33 100 6 0.02 -0.01 0.03 -0.03 0.01 -0.05 -0.18 0.08 -0.30 101 1 0.02 -0.01 0.02 -0.02 0.02 -0.02 -0.18 0.09 -0.23 102 6 -0.01 0.03 0.02 0.01 -0.04 -0.02 0.07 -0.30 -0.17 103 1 -0.01 0.02 0.01 0.01 -0.03 -0.01 0.09 -0.24 -0.10 104 1 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.11 0.04 -0.05 105 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.09 -0.10 0.07 106 1 -0.03 -0.01 -0.01 0.04 0.01 0.02 0.28 0.05 0.13 107 1 -0.00 0.00 0.02 0.00 -0.01 -0.04 -0.01 -0.04 -0.26 108 6 0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.08 0.13 0.00 109 1 0.02 -0.01 -0.02 -0.02 0.02 0.03 -0.16 0.14 0.20 110 1 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.08 -0.15 -0.12 111 1 -0.00 0.01 0.01 0.00 -0.01 -0.02 0.04 -0.07 -0.01 151 152 153 A A A Frequencies -- 1118.8120 1121.0789 1123.1867 Red. masses -- 1.6212 1.4694 1.3483 Frc consts -- 1.1956 1.0881 1.0022 IR Inten -- 7.8499 8.5584 6.2324 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.01 0.01 -0.01 0.00 -0.02 0.01 2 1 0.01 0.02 0.07 -0.01 0.03 0.06 0.00 -0.01 -0.02 3 8 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 4 3 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 8 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 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 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.02 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.01 23 6 -0.04 -0.02 -0.01 0.00 0.01 0.00 0.02 -0.03 0.02 24 1 0.07 -0.12 -0.06 -0.01 0.06 0.01 -0.04 0.09 0.04 25 1 -0.01 -0.16 0.11 -0.00 0.08 -0.02 -0.00 0.08 -0.05 26 6 0.03 0.01 -0.01 -0.01 0.01 0.01 -0.04 0.05 0.04 27 6 0.05 0.00 -0.06 -0.01 -0.01 0.02 -0.01 -0.03 -0.02 28 1 0.29 0.17 -0.27 -0.09 -0.09 0.15 -0.16 -0.17 0.19 29 6 0.03 0.00 0.06 -0.01 0.00 -0.03 0.02 -0.01 0.00 30 1 0.06 0.16 0.01 -0.02 -0.08 -0.01 0.12 -0.05 -0.06 31 1 -0.14 -0.01 -0.01 0.09 0.01 0.00 0.19 -0.15 -0.12 32 6 -0.02 -0.03 0.01 0.01 -0.00 -0.02 -0.01 -0.03 -0.05 33 1 -0.04 -0.06 0.07 0.03 -0.00 0.01 -0.01 -0.12 0.15 34 1 -0.08 -0.01 0.05 0.01 0.03 -0.02 -0.15 0.08 0.04 35 6 -0.05 0.05 -0.01 0.02 -0.01 0.02 0.01 0.05 0.01 36 1 -0.06 0.19 -0.06 0.03 -0.02 0.07 0.01 0.46 -0.04 37 6 -0.00 -0.07 -0.02 -0.00 0.02 0.01 0.00 -0.06 0.02 38 1 -0.16 0.06 0.07 0.04 -0.01 -0.02 0.08 0.07 0.18 39 1 0.01 0.02 -0.19 -0.01 -0.01 0.05 0.06 0.02 -0.12 40 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.06 -0.04 -0.03 41 1 0.02 -0.11 0.16 -0.00 0.06 -0.05 0.05 0.20 -0.06 42 1 0.08 -0.00 0.09 -0.04 -0.01 -0.02 -0.11 -0.18 0.20 43 6 -0.08 -0.03 0.04 0.03 0.01 -0.02 -0.00 0.01 -0.02 44 1 -0.12 0.16 -0.13 0.04 -0.07 0.03 -0.01 -0.05 -0.05 45 1 0.18 -0.12 0.01 -0.08 0.02 -0.04 -0.09 -0.13 -0.21 46 6 0.06 0.05 -0.01 -0.02 -0.01 0.01 -0.03 0.05 0.02 47 1 0.28 0.29 -0.20 -0.11 -0.06 0.07 -0.23 0.37 0.11 48 6 -0.01 -0.01 0.01 -0.03 -0.05 0.04 0.00 0.01 -0.01 49 1 -0.03 -0.00 -0.03 0.02 -0.05 -0.16 -0.01 0.01 0.03 50 1 -0.04 0.03 0.03 -0.05 0.14 0.11 0.01 -0.02 -0.01 51 6 -0.01 -0.00 -0.03 0.00 0.02 -0.06 -0.00 -0.01 0.00 52 1 0.02 0.02 -0.10 0.02 0.23 -0.21 -0.00 -0.04 0.02 53 6 0.02 0.01 -0.01 0.02 0.06 -0.01 0.00 -0.01 0.00 54 6 -0.02 -0.01 0.00 -0.05 -0.05 0.00 0.00 0.01 0.00 55 1 0.02 -0.02 0.05 0.14 -0.07 0.04 -0.01 0.01 -0.01 56 1 -0.05 0.04 0.05 -0.11 0.14 0.05 0.00 -0.02 0.01 57 6 0.00 0.02 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 58 1 -0.03 -0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 59 1 0.04 0.01 -0.03 0.02 0.01 -0.01 0.00 0.00 -0.00 60 6 0.03 -0.01 0.02 0.05 0.01 0.03 -0.00 -0.00 -0.00 61 1 0.15 0.00 0.02 0.22 0.20 0.10 -0.00 -0.03 -0.01 62 6 -0.04 -0.00 -0.00 -0.07 -0.01 0.01 0.00 0.00 -0.00 63 1 0.01 -0.08 -0.06 0.01 -0.18 -0.06 -0.00 0.02 -0.00 64 1 0.03 0.00 0.08 0.04 -0.10 0.24 -0.00 0.02 -0.02 65 6 -0.01 -0.01 0.03 -0.04 -0.01 0.06 0.01 -0.00 -0.01 66 1 0.03 -0.08 -0.00 0.04 -0.19 -0.02 -0.01 0.02 0.00 67 1 -0.07 -0.00 -0.06 -0.21 -0.06 -0.15 0.03 0.01 0.02 68 6 -0.00 0.01 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 69 1 -0.01 0.07 0.02 -0.04 0.13 0.04 0.01 -0.00 -0.00 70 1 -0.03 0.06 0.03 -0.04 0.15 0.04 -0.00 -0.02 0.00 71 6 0.03 0.01 -0.01 0.04 -0.02 -0.03 -0.00 0.00 0.00 72 1 0.18 -0.02 -0.09 0.40 -0.07 -0.27 -0.03 0.01 0.04 73 1 -0.02 0.01 0.00 -0.01 -0.08 -0.02 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 80 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 81 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 82 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 83 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 84 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 86 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 87 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 1 0.00 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 89 1 -0.01 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 90 1 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 91 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 92 1 0.04 0.02 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 93 1 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 94 1 -0.02 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 95 6 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 96 1 -0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.01 97 1 0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 98 1 -0.03 0.02 0.04 -0.00 -0.00 0.00 -0.01 0.00 0.01 99 8 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 100 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 101 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 102 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 103 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 104 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 105 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 106 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 107 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 110 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 111 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 154 155 156 A A A Frequencies -- 1126.0046 1126.5389 1131.2132 Red. masses -- 1.3404 1.3308 1.0167 Frc consts -- 1.0013 0.9951 0.7665 IR Inten -- 1.4961 5.5426 0.2287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.00 2 1 0.01 -0.00 -0.01 -0.03 -0.02 -0.03 0.00 -0.00 0.00 3 8 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 3 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 8 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 8 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 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -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 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -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 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 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 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 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 0.01 -0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 23 6 0.03 0.00 0.01 -0.06 -0.00 -0.02 0.00 -0.01 0.01 24 1 -0.04 -0.07 0.06 0.09 0.17 -0.13 -0.01 -0.30 0.05 25 1 0.01 -0.00 -0.07 -0.01 -0.02 0.16 -0.01 0.33 -0.05 26 6 -0.02 -0.02 -0.01 0.06 0.03 0.03 -0.01 0.00 0.00 27 6 -0.02 0.01 -0.01 0.03 -0.01 0.03 0.00 0.00 -0.00 28 1 -0.10 0.05 -0.15 0.24 -0.10 0.31 -0.14 -0.02 -0.03 29 6 0.00 -0.01 0.03 -0.01 0.03 -0.05 -0.00 0.00 0.01 30 1 0.04 0.04 -0.01 -0.09 -0.09 0.02 -0.12 0.10 0.07 31 1 -0.05 -0.04 -0.03 0.07 0.11 0.07 0.23 -0.19 -0.14 32 6 0.01 0.02 0.02 -0.01 -0.04 -0.03 0.00 0.00 -0.00 33 1 -0.04 0.04 -0.05 0.08 -0.07 0.09 -0.23 -0.14 0.17 34 1 -0.04 -0.09 0.06 0.09 0.19 -0.13 0.20 0.12 -0.15 35 6 0.00 -0.00 -0.02 -0.00 0.00 0.04 0.00 -0.00 -0.01 36 1 -0.04 0.04 -0.19 0.09 -0.10 0.41 0.02 0.12 0.04 37 6 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 38 1 0.13 0.02 0.06 -0.28 -0.03 -0.13 -0.24 -0.01 -0.08 39 1 0.02 0.00 -0.01 -0.06 -0.01 0.02 0.17 0.01 0.06 40 6 0.00 -0.01 0.01 -0.01 0.02 -0.03 0.01 -0.01 -0.01 41 1 -0.01 0.03 -0.05 0.02 -0.06 0.11 0.08 -0.08 0.28 42 1 -0.00 -0.00 -0.00 0.03 0.01 0.03 -0.09 0.09 -0.25 43 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 44 1 0.00 0.04 0.02 -0.01 -0.06 -0.05 -0.03 -0.10 -0.12 45 1 0.02 0.06 0.07 -0.04 -0.14 -0.17 0.05 0.16 0.20 46 6 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.01 47 1 -0.05 -0.08 0.06 0.13 0.18 -0.14 0.05 -0.04 -0.02 48 6 -0.01 0.02 0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 49 1 0.06 0.01 0.04 0.02 0.01 0.04 0.08 -0.01 0.01 50 1 0.21 -0.05 -0.02 0.09 -0.03 -0.02 -0.08 0.01 -0.00 51 6 -0.03 0.01 0.02 -0.02 -0.00 0.01 -0.00 -0.00 0.00 52 1 -0.24 0.17 0.38 -0.11 0.04 0.19 -0.01 0.01 0.01 53 6 0.05 0.01 0.05 0.02 -0.01 0.02 0.00 -0.00 0.00 54 6 -0.02 -0.04 -0.04 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 55 1 0.15 -0.06 -0.05 0.04 -0.02 -0.01 -0.03 0.00 0.08 56 1 -0.12 0.11 0.12 -0.04 0.04 0.04 0.03 0.00 -0.07 57 6 0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 58 1 -0.13 0.09 -0.31 -0.06 0.04 -0.14 0.03 -0.01 0.05 59 1 -0.10 -0.02 0.01 -0.05 -0.01 -0.00 -0.03 0.01 -0.05 60 6 0.01 0.05 -0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 61 1 0.27 0.14 0.03 0.12 0.02 -0.00 0.01 -0.02 -0.01 62 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 63 1 0.00 0.03 -0.01 -0.00 0.02 -0.00 -0.00 -0.04 0.03 64 1 0.01 0.04 0.01 0.01 0.06 -0.03 0.01 0.07 -0.05 65 6 0.02 -0.01 -0.05 0.01 -0.01 -0.03 0.00 0.00 -0.00 66 1 -0.14 0.01 -0.04 -0.06 0.02 -0.01 0.04 0.04 0.02 67 1 -0.05 -0.20 0.02 -0.00 -0.09 0.02 -0.05 -0.07 -0.02 68 6 -0.03 -0.01 -0.06 -0.02 -0.00 -0.03 -0.00 -0.00 -0.00 69 1 0.17 -0.01 -0.05 0.09 -0.03 -0.03 0.04 -0.07 -0.03 70 1 -0.12 -0.00 0.13 -0.06 -0.00 0.06 -0.04 0.08 0.04 71 6 0.01 -0.01 0.05 0.00 -0.00 0.02 0.00 0.00 0.00 72 1 0.16 -0.04 0.27 0.03 -0.01 0.17 0.03 -0.00 0.03 73 1 -0.02 0.04 0.00 -0.01 -0.03 -0.00 -0.00 0.01 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 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 79 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 80 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 81 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 82 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 83 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 84 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 86 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 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 89 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 90 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 91 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 92 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 93 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 94 1 -0.00 -0.00 -0.00 0.01 0.00 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 97 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 98 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 99 8 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 1 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 104 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 105 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 106 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 107 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 108 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 109 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 110 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 111 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1132.6968 1132.9914 1133.4823 Red. masses -- 1.0279 1.0156 1.0304 Frc consts -- 0.7770 0.7681 0.7799 IR Inten -- 0.0265 0.1215 0.3328 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 3 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 8 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 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 8 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 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 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 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -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 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 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 1 -0.01 0.03 0.01 0.00 -0.06 0.01 -0.00 0.06 -0.01 25 1 0.00 -0.03 -0.01 -0.00 0.07 -0.00 0.00 -0.07 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 0.37 0.03 0.13 -0.05 -0.01 -0.01 0.04 0.01 0.01 29 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.30 0.23 0.17 -0.00 0.00 0.00 0.01 -0.01 -0.00 31 1 0.00 -0.00 -0.00 0.05 -0.04 -0.03 -0.04 0.03 0.02 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 0.03 0.01 -0.01 -0.05 -0.03 0.04 0.05 0.03 -0.03 34 1 -0.03 -0.00 0.02 0.04 0.03 -0.04 -0.04 -0.03 0.03 35 6 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 -0.08 -0.25 -0.31 0.01 0.04 0.04 -0.01 -0.03 -0.04 37 6 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.06 -0.00 -0.02 0.06 0.00 0.02 39 1 0.38 0.03 0.15 0.01 0.00 0.00 -0.01 -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 1 -0.01 -0.00 -0.04 0.02 -0.02 0.06 -0.02 0.02 -0.06 42 1 0.02 -0.00 0.02 -0.02 0.02 -0.05 0.02 -0.02 0.05 43 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 -0.08 -0.25 -0.32 -0.00 -0.00 -0.00 0.00 0.00 0.01 45 1 0.00 0.01 0.01 0.01 0.03 0.04 -0.01 -0.03 -0.04 46 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 1 -0.29 0.21 0.16 0.03 -0.02 -0.02 -0.03 0.02 0.02 48 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 49 1 -0.03 0.00 -0.00 -0.17 0.02 0.01 0.24 -0.03 0.01 50 1 0.02 -0.00 0.00 0.16 -0.02 -0.01 -0.23 0.01 -0.00 51 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 52 1 0.00 -0.00 -0.00 0.03 0.18 -0.16 0.01 0.28 -0.16 53 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 55 1 0.01 -0.00 -0.03 0.07 -0.01 -0.16 -0.09 0.01 0.24 56 1 -0.01 0.00 0.02 -0.07 0.01 0.15 0.10 0.01 -0.22 57 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 58 1 -0.01 0.00 -0.02 -0.08 0.02 -0.13 0.10 -0.02 0.16 59 1 0.01 -0.00 0.02 0.23 -0.04 0.35 0.08 -0.01 0.11 60 6 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 61 1 -0.00 0.01 0.00 -0.17 -0.16 -0.06 -0.18 -0.27 -0.10 62 6 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 63 1 0.00 0.02 -0.01 0.03 0.33 -0.23 0.01 0.13 -0.10 64 1 -0.00 -0.02 0.02 -0.02 -0.16 0.10 0.02 0.18 -0.12 65 6 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 66 1 -0.01 -0.02 -0.01 -0.26 -0.31 -0.11 -0.09 -0.10 -0.04 67 1 0.02 0.02 0.01 0.12 0.15 0.05 -0.14 -0.18 -0.06 68 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 69 1 -0.01 0.02 0.01 -0.08 0.15 0.06 0.10 -0.23 -0.09 70 1 0.01 -0.02 -0.01 0.08 -0.16 -0.07 -0.10 0.24 0.09 71 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 72 1 -0.00 0.00 -0.01 0.10 -0.02 0.17 0.22 -0.04 0.32 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 80 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 81 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 82 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 83 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 84 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 86 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 90 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 91 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 92 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 93 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 95 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 96 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 97 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 99 8 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 1 -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 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 104 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 105 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 106 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 107 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 108 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 109 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 110 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 111 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 160 161 162 A A A Frequencies -- 1152.8117 1156.1067 1162.9424 Red. masses -- 1.9034 1.8442 1.8138 Frc consts -- 1.4904 1.4523 1.4453 IR Inten -- 32.2725 6.0036 6.2959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 2 1 0.00 -0.07 -0.20 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 3 8 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 3 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 8 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.01 -0.03 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.03 8 8 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 0.02 -0.03 0.13 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.23 -0.18 -0.25 11 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.29 0.21 0.03 12 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.05 -0.06 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.28 -0.08 -0.28 14 1 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.06 0.05 0.36 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 22 6 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 0.03 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 25 1 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.01 -0.05 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 0.02 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 31 1 -0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 34 1 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 0.02 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 37 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.06 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 39 1 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 6 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 41 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.01 -0.01 0.04 0.01 -0.00 0.01 0.00 -0.00 0.00 43 6 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 44 1 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 45 1 0.02 -0.04 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 6 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 0.03 0.09 -0.06 -0.00 0.00 0.00 0.00 0.01 -0.00 48 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 0.13 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 50 1 -0.27 0.04 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 51 6 -0.07 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 52 1 -0.07 0.14 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 53 6 0.13 -0.07 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 6 -0.03 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 1 0.08 0.01 -0.16 0.00 0.00 -0.00 0.00 -0.00 0.00 56 1 0.00 0.02 -0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 57 6 0.03 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 1 0.20 0.05 0.14 0.00 0.00 0.00 -0.00 -0.00 0.00 59 1 -0.12 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 60 6 -0.02 -0.00 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 61 1 -0.34 0.30 0.19 -0.01 0.00 0.00 -0.00 -0.00 -0.00 62 6 0.04 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 1 -0.02 0.11 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 64 1 -0.06 -0.30 0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 65 6 0.04 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 66 1 -0.06 0.09 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.02 -0.17 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 68 6 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 69 1 -0.09 0.21 0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 1 -0.03 0.06 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 71 6 -0.04 0.05 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 72 1 0.11 0.03 -0.14 0.00 0.00 -0.00 0.01 -0.00 -0.00 73 1 -0.10 0.26 0.14 -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 -0.06 0.02 -0.12 77 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 -0.03 0.10 78 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.19 -0.20 0.15 79 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.26 0.19 -0.00 80 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.18 0.16 -0.04 81 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.10 -0.28 -0.04 82 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 83 1 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 85 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 86 6 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 87 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 1 -0.00 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 89 1 0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 90 1 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 91 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 92 1 -0.04 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 93 1 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 94 1 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 95 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 96 1 0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 97 1 0.00 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 98 1 0.03 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 99 8 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 0.00 0.00 -0.00 100 6 -0.00 -0.00 0.00 0.08 0.10 -0.00 -0.00 -0.00 0.00 101 1 0.00 0.00 0.01 0.01 -0.16 -0.35 -0.00 0.00 0.01 102 6 0.00 0.00 -0.00 -0.07 -0.05 0.10 0.00 0.00 -0.00 103 1 0.00 0.00 0.01 -0.15 -0.16 -0.30 0.00 0.00 0.00 104 1 -0.00 -0.01 -0.00 0.22 0.26 0.11 -0.00 -0.00 -0.00 105 6 0.00 0.00 -0.00 -0.07 -0.10 0.05 0.00 0.00 -0.00 106 1 -0.00 -0.00 -0.00 0.23 0.10 0.11 -0.00 0.00 0.00 107 1 0.00 -0.00 0.01 -0.25 0.05 -0.18 0.01 -0.00 0.00 108 6 -0.00 -0.00 0.00 0.07 0.09 -0.07 -0.00 -0.00 0.00 109 1 0.00 -0.00 -0.00 -0.19 0.08 0.19 0.00 -0.00 -0.00 110 1 -0.00 0.00 0.00 0.21 -0.23 -0.11 -0.00 0.00 -0.00 111 1 0.00 0.00 -0.00 -0.11 -0.05 0.36 0.01 -0.00 -0.00 163 164 165 A A A Frequencies -- 1168.8174 1172.1537 1193.2688 Red. masses -- 3.3981 1.7967 1.4282 Frc consts -- 2.7351 1.4544 1.1982 IR Inten -- 37.2615 1.2617 25.6299 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.11 0.18 0.00 -0.00 0.00 -0.00 -0.04 0.05 2 1 0.03 0.06 0.34 -0.00 0.00 0.00 0.03 -0.08 -0.12 3 8 -0.03 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.00 4 3 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 8 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 6 6 -0.03 0.08 0.03 -0.00 0.00 0.00 0.02 -0.04 -0.02 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 8 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.00 9 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 14 1 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.02 0.01 15 6 0.00 -0.00 -0.00 -0.11 -0.05 0.07 -0.02 0.02 0.01 16 1 -0.00 -0.01 -0.02 0.17 -0.22 -0.25 0.01 0.03 0.04 17 1 0.01 -0.02 0.01 -0.01 0.39 0.20 -0.01 0.03 0.02 18 6 0.00 -0.00 0.00 0.10 0.00 -0.06 -0.01 -0.01 -0.01 19 1 0.01 -0.01 0.01 -0.12 -0.29 -0.15 -0.02 0.05 -0.04 20 1 -0.00 0.00 -0.01 -0.06 0.23 0.26 0.06 -0.11 0.03 21 6 -0.01 0.00 -0.06 -0.00 0.00 -0.00 0.00 0.01 -0.01 22 6 -0.05 0.01 -0.06 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 23 6 -0.03 0.03 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.01 24 1 0.04 -0.09 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.01 25 1 -0.02 -0.04 0.05 0.00 0.00 0.00 -0.01 -0.02 0.02 26 6 0.06 0.18 -0.13 -0.00 0.00 -0.00 0.02 0.04 -0.04 27 6 0.02 -0.08 0.02 0.00 0.00 0.00 0.01 -0.02 0.00 28 1 0.04 -0.09 0.04 0.00 0.00 0.00 0.02 -0.03 0.04 29 6 0.01 0.05 -0.04 -0.00 0.00 0.00 0.00 0.01 -0.01 30 1 -0.08 -0.08 0.04 -0.00 0.00 0.00 -0.04 0.00 0.02 31 1 0.14 0.07 0.03 0.00 -0.00 -0.00 0.06 -0.01 -0.01 32 6 0.04 -0.01 -0.02 -0.00 0.00 -0.00 0.01 0.00 -0.00 33 1 -0.05 -0.08 0.07 -0.00 -0.00 0.00 -0.05 -0.03 0.03 34 1 -0.17 -0.07 0.13 -0.00 -0.00 0.00 -0.05 -0.03 0.04 35 6 -0.06 -0.04 0.06 0.00 0.00 0.00 -0.02 -0.01 0.01 36 1 -0.08 0.05 -0.02 -0.00 0.00 -0.00 -0.02 0.04 -0.03 37 6 -0.00 0.04 -0.04 -0.00 -0.00 0.00 -0.00 0.01 -0.01 38 1 0.22 -0.02 -0.04 0.00 0.00 0.00 0.06 -0.01 -0.01 39 1 -0.12 -0.03 0.05 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 40 6 -0.04 -0.02 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 41 1 -0.05 0.01 -0.06 -0.00 0.00 -0.00 -0.01 -0.02 0.01 42 1 -0.02 0.02 -0.12 -0.00 0.00 -0.00 0.01 0.01 -0.02 43 6 0.01 0.03 -0.04 -0.00 -0.00 0.00 0.00 0.01 -0.00 44 1 0.01 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 45 1 -0.03 0.13 0.08 0.00 0.00 0.00 -0.01 0.01 -0.00 46 6 0.03 -0.03 0.07 0.00 0.00 -0.00 0.01 -0.01 0.01 47 1 -0.07 -0.31 0.18 -0.00 -0.00 0.00 0.01 -0.06 0.02 48 6 0.02 0.00 0.02 0.00 -0.00 0.00 -0.01 0.04 -0.01 49 1 -0.08 0.02 -0.01 -0.00 0.00 -0.00 0.08 0.02 0.08 50 1 -0.14 0.02 0.02 -0.00 0.00 0.00 0.21 -0.07 -0.04 51 6 -0.06 0.02 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.01 52 1 -0.03 0.01 -0.06 -0.00 0.00 -0.00 -0.09 -0.03 0.23 53 6 0.12 -0.07 -0.08 0.00 -0.00 -0.00 -0.08 -0.04 0.04 54 6 -0.01 0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.03 0.02 55 1 -0.01 0.01 0.07 -0.00 -0.00 0.00 -0.04 0.04 -0.12 56 1 -0.04 0.02 0.02 -0.00 0.00 0.00 0.10 -0.06 -0.15 57 6 0.03 -0.02 -0.03 0.00 -0.00 -0.00 -0.03 0.01 0.02 58 1 0.10 0.06 0.02 0.00 0.00 -0.00 -0.08 -0.06 0.01 59 1 -0.08 -0.01 0.02 -0.00 -0.00 0.00 0.04 0.00 -0.01 60 6 -0.02 0.01 0.06 -0.00 0.00 0.00 -0.01 -0.03 -0.03 61 1 -0.06 0.06 0.08 0.00 -0.00 0.00 -0.20 -0.02 -0.03 62 6 0.02 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.02 -0.01 63 1 -0.02 0.01 0.06 -0.00 -0.00 0.00 0.02 0.17 -0.13 64 1 -0.01 -0.00 -0.07 0.00 0.00 -0.00 -0.03 -0.26 0.17 65 6 0.02 -0.02 -0.02 0.00 -0.00 -0.00 0.01 0.02 0.01 66 1 -0.08 -0.00 -0.01 -0.00 -0.00 -0.00 0.14 0.15 0.06 67 1 0.10 0.02 0.06 0.00 0.00 0.00 -0.19 -0.23 -0.08 68 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.04 0.01 -0.02 69 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.04 0.20 0.05 70 1 -0.01 -0.05 -0.01 0.00 -0.00 -0.00 -0.03 0.19 0.05 71 6 -0.01 0.05 0.02 -0.00 0.00 0.00 -0.01 -0.01 0.01 72 1 -0.14 0.06 0.09 -0.00 0.00 0.00 0.33 -0.06 -0.23 73 1 -0.18 -0.01 0.04 -0.00 -0.00 -0.00 0.10 0.15 0.00 74 6 -0.00 0.00 0.00 0.11 0.02 -0.08 0.00 -0.03 -0.00 75 6 0.00 -0.00 -0.00 -0.10 -0.01 0.08 0.02 0.03 0.01 76 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 77 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 78 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 79 1 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 80 1 -0.01 0.01 -0.00 0.02 0.00 -0.01 -0.01 -0.00 0.00 81 1 0.00 -0.02 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.00 82 1 0.01 -0.01 0.00 -0.26 -0.04 -0.02 -0.08 0.16 -0.03 83 1 -0.00 -0.00 -0.00 0.26 0.03 0.18 0.04 -0.10 0.02 84 1 -0.00 0.00 -0.01 0.11 -0.26 0.13 0.02 0.02 0.01 85 1 0.01 0.00 0.02 0.00 0.17 -0.24 -0.07 -0.07 -0.10 86 6 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.00 0.01 -0.00 87 6 0.02 0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 88 1 0.01 -0.14 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.00 89 1 -0.02 0.04 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.01 90 1 -0.05 0.05 -0.03 -0.00 -0.00 0.00 -0.01 0.01 -0.01 91 6 0.01 -0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 92 1 0.12 0.07 -0.03 -0.00 -0.00 0.00 0.01 0.01 -0.00 93 1 -0.08 0.01 -0.03 0.00 0.00 -0.00 -0.01 0.00 -0.00 94 1 -0.05 -0.02 -0.05 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 95 6 0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 96 1 -0.02 -0.02 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.02 97 1 -0.01 0.02 -0.07 -0.00 0.00 0.00 -0.00 0.01 -0.01 98 1 -0.08 0.05 0.11 0.00 0.00 -0.00 -0.01 0.01 0.01 99 8 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 1 -0.00 0.00 -0.00 0.00 0.00 0.01 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 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 104 1 -0.00 0.00 -0.00 -0.00 -0.01 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 107 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 109 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 110 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 166 167 168 A A A Frequencies -- 1195.1310 1201.3151 1208.1360 Red. masses -- 1.4538 1.2008 1.2361 Frc consts -- 1.2234 1.0210 1.0630 IR Inten -- 12.8135 1.8864 6.6073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.02 0.01 -0.01 0.03 -0.05 2 1 -0.01 0.03 0.03 0.02 0.02 0.07 -0.06 -0.01 -0.08 3 8 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 4 3 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 7 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 15 6 -0.06 0.07 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.01 0.08 0.11 -0.00 0.00 -0.00 0.00 0.00 0.01 17 1 -0.03 0.06 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.01 18 6 -0.04 -0.03 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 -0.05 0.16 -0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.18 -0.36 0.08 0.00 -0.01 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 23 6 0.00 -0.00 -0.00 -0.01 -0.01 0.04 -0.03 -0.00 -0.02 24 1 -0.00 -0.02 0.00 -0.03 0.24 0.02 0.04 0.21 -0.09 25 1 0.00 -0.00 -0.01 -0.02 0.22 0.02 0.00 -0.19 0.10 26 6 -0.01 -0.01 0.01 0.02 -0.05 -0.05 0.06 -0.03 0.05 27 6 -0.00 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 0.01 28 1 -0.00 0.02 -0.03 -0.11 -0.19 0.34 0.25 0.02 0.10 29 6 0.00 -0.00 0.00 -0.02 -0.00 0.01 0.00 0.02 -0.00 30 1 0.02 -0.01 -0.01 -0.18 0.14 0.10 -0.10 0.09 0.06 31 1 -0.02 0.01 0.01 0.21 -0.21 -0.15 0.17 -0.07 -0.06 32 6 -0.00 -0.00 0.00 -0.00 0.04 0.01 -0.03 0.02 -0.03 33 1 0.02 0.01 -0.01 -0.05 0.06 -0.06 -0.21 -0.12 0.16 34 1 0.02 0.01 -0.02 -0.17 -0.16 0.15 -0.08 0.04 0.00 35 6 0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.01 0.01 0.01 36 1 0.01 -0.01 0.02 -0.07 0.03 -0.29 -0.01 0.36 -0.08 37 6 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.00 38 1 -0.02 0.00 0.01 0.05 -0.03 -0.06 0.34 0.03 0.15 39 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.27 -0.01 -0.12 40 6 0.00 -0.00 0.00 -0.01 0.04 0.01 -0.03 -0.02 0.02 41 1 0.00 0.01 -0.01 0.04 -0.13 0.20 -0.06 -0.03 -0.09 42 1 -0.01 -0.00 0.00 0.08 0.07 -0.01 -0.06 0.10 -0.25 43 6 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 -0.03 0.01 44 1 -0.00 -0.00 -0.01 0.05 0.17 0.20 -0.03 -0.09 -0.13 45 1 0.00 0.01 0.01 -0.04 -0.23 -0.26 0.10 0.07 0.16 46 6 -0.00 0.00 -0.00 0.02 -0.03 -0.01 0.01 0.01 -0.03 47 1 -0.01 0.01 0.00 0.22 0.05 -0.16 -0.04 -0.33 0.06 48 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 1 -0.03 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 50 1 -0.08 0.02 0.01 -0.03 0.00 0.00 -0.02 0.01 0.00 51 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 52 1 0.03 0.01 -0.09 0.01 0.01 -0.02 0.02 -0.01 -0.03 53 6 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 54 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 55 1 0.02 -0.01 0.03 0.00 -0.00 0.01 0.01 -0.00 -0.02 56 1 -0.04 0.02 0.05 -0.01 0.01 0.02 -0.01 0.01 0.01 57 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 58 1 0.03 0.02 0.00 0.01 0.01 -0.00 0.01 0.00 0.01 59 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 60 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 61 1 0.07 0.01 0.01 0.02 0.00 0.00 0.02 0.01 0.00 62 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 63 1 -0.01 -0.06 0.04 -0.00 -0.02 0.01 -0.00 -0.01 0.01 64 1 0.01 0.09 -0.06 0.00 0.03 -0.02 0.00 0.02 -0.01 65 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 66 1 -0.05 -0.05 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 67 1 0.07 0.08 0.03 0.02 0.02 0.01 0.02 0.02 0.01 68 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 69 1 0.02 -0.07 -0.02 0.00 -0.02 -0.00 0.01 -0.02 -0.01 70 1 0.01 -0.07 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 0.00 71 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 72 1 -0.11 0.02 0.08 -0.03 0.01 0.02 -0.02 0.00 0.02 73 1 -0.03 -0.04 0.00 -0.00 0.06 0.01 0.02 -0.03 -0.00 74 6 0.01 -0.11 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 75 6 0.05 0.09 0.04 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 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 79 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 80 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 81 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 82 1 -0.24 0.50 -0.08 -0.01 0.01 -0.00 0.00 -0.01 0.00 83 1 0.10 -0.31 0.05 0.00 -0.01 0.00 -0.00 0.01 -0.00 84 1 0.04 0.06 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 85 1 -0.22 -0.22 -0.31 -0.01 -0.01 -0.01 0.00 0.00 -0.00 86 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 87 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 88 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 90 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 91 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 92 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.02 0.01 93 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.01 94 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.02 95 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 96 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 97 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 98 1 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.03 99 8 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 1 -0.00 0.00 0.00 0.01 -0.00 0.01 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 104 1 0.00 0.00 -0.00 0.00 -0.01 -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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 107 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 108 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 109 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 110 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 111 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 169 170 171 A A A Frequencies -- 1209.6231 1213.4718 1219.6033 Red. masses -- 1.2260 1.4016 1.3674 Frc consts -- 1.0570 1.2160 1.1984 IR Inten -- 4.0885 10.3813 6.0723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 1 -0.00 -0.01 -0.04 -0.00 -0.00 0.00 -0.01 0.00 -0.00 3 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 3 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 8 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.02 -0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 8 0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 -0.00 0.00 8 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.04 9 6 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.00 0.00 10 1 0.01 0.01 -0.00 -0.14 -0.06 0.06 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.04 -0.01 0.02 -0.01 -0.00 0.00 12 6 -0.00 -0.00 0.01 0.01 0.04 -0.10 0.00 0.00 -0.01 13 1 -0.00 -0.01 0.01 0.11 -0.04 -0.17 0.01 -0.01 -0.01 14 1 -0.00 0.02 0.01 0.01 -0.16 -0.03 0.00 -0.01 -0.00 15 6 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 0.04 16 1 0.00 -0.00 -0.01 0.00 0.02 0.03 -0.03 -0.11 -0.22 17 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.09 0.13 0.17 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.01 0.05 19 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.20 0.04 20 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.09 -0.17 -0.03 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 1 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 1 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -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 1 -0.00 -0.01 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 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 -0.00 0.01 -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 1 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.00 0.01 -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 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 -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 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 6 -0.00 -0.01 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 49 1 -0.28 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 50 1 -0.06 -0.04 -0.05 0.01 -0.00 -0.00 0.00 0.00 0.00 51 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 52 1 0.16 -0.30 -0.17 0.01 -0.02 -0.00 -0.00 0.00 0.00 53 6 0.01 0.02 0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 54 6 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 55 1 0.14 -0.01 -0.27 0.01 0.00 -0.02 -0.00 0.00 0.00 56 1 -0.00 0.06 -0.10 0.00 0.00 -0.01 0.00 -0.00 -0.00 57 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 58 1 0.19 -0.04 0.31 0.01 -0.00 0.02 -0.00 0.00 -0.00 59 1 -0.15 0.03 -0.25 -0.01 0.00 -0.02 0.00 -0.00 0.00 60 6 0.03 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 61 1 -0.14 0.29 0.09 -0.02 0.02 0.01 -0.00 -0.00 -0.00 62 6 -0.02 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 63 1 0.02 0.10 -0.08 0.00 0.01 -0.01 -0.00 0.00 -0.00 64 1 0.02 -0.09 0.15 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 65 6 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 66 1 -0.09 -0.13 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 67 1 0.16 0.13 0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 68 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 69 1 0.15 -0.18 -0.09 0.01 -0.01 -0.01 -0.00 0.00 0.00 70 1 -0.11 0.13 0.11 -0.01 0.01 0.01 0.00 0.00 -0.00 71 6 0.03 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 72 1 0.11 -0.03 0.25 0.02 -0.00 0.01 0.00 0.00 -0.00 73 1 0.01 0.01 -0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.00 74 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 75 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.03 76 6 -0.00 0.00 0.00 0.09 -0.04 -0.00 0.01 -0.00 -0.00 77 6 0.00 0.00 -0.00 -0.07 -0.03 0.08 -0.00 -0.00 0.01 78 1 0.00 -0.01 -0.00 0.02 0.18 0.02 -0.00 0.01 0.00 79 1 0.01 -0.02 -0.00 -0.15 0.26 0.08 -0.01 0.01 0.00 80 1 -0.03 -0.01 0.02 0.56 0.24 -0.43 0.03 0.02 -0.03 81 1 0.01 0.01 -0.01 -0.30 -0.16 0.22 -0.02 -0.01 0.01 82 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.04 -0.00 83 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.08 -0.12 0.03 84 1 -0.00 -0.00 -0.00 0.02 0.02 0.03 -0.14 -0.08 -0.19 85 1 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.11 0.09 0.21 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 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 89 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 90 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 91 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 92 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 93 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 94 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 95 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 96 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 98 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 99 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 100 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.03 -0.04 101 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.04 -0.18 102 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 0.03 -0.01 103 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.10 0.03 0.06 104 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.17 0.12 0.06 105 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.00 0.07 106 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.26 -0.28 -0.31 107 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.15 0.13 0.10 108 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.05 -0.02 109 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.36 0.00 0.23 110 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.15 0.06 -0.05 111 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.10 0.02 0.02 172 173 174 A A A Frequencies -- 1220.1137 1230.3578 1231.8200 Red. masses -- 1.3575 2.6459 1.1431 Frc consts -- 1.1907 2.3598 1.0220 IR Inten -- 7.2510 17.0170 7.4760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 2 1 -0.01 0.00 0.00 -0.00 -0.02 -0.07 0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 3 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 8 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 -0.02 0.00 0.00 -0.00 0.00 7 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 0.03 0.01 -0.05 -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 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 0.02 -0.01 11 1 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.01 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 14 1 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.00 0.02 0.00 15 6 -0.03 -0.03 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.03 -0.14 -0.28 0.00 0.01 0.02 -0.01 -0.00 -0.01 17 1 0.11 0.17 0.22 -0.01 -0.01 -0.01 0.00 -0.00 0.00 18 6 -0.06 0.01 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.02 0.28 0.06 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 20 1 0.12 -0.23 -0.05 -0.00 0.01 0.00 -0.00 0.01 0.00 21 6 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 -0.03 -0.01 -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 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -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 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 31 1 -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 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 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 1 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 43 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -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 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 1 -0.00 0.00 0.00 0.05 -0.01 -0.00 0.01 -0.00 -0.00 50 1 0.01 -0.00 -0.00 -0.04 0.01 0.00 -0.01 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 1 -0.00 -0.00 0.01 0.01 0.03 -0.03 0.00 0.00 -0.00 53 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 1 -0.00 0.00 0.00 0.02 -0.00 -0.02 0.00 -0.00 -0.00 56 1 0.00 -0.00 -0.00 -0.01 -0.00 0.03 -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 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 59 1 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 60 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 -0.00 -0.00 -0.00 0.04 0.01 0.00 0.01 0.00 0.00 62 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 63 1 0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.00 -0.00 0.00 64 1 -0.00 -0.00 0.00 0.00 0.03 -0.02 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 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 67 1 -0.00 -0.00 -0.00 0.01 0.02 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 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 70 1 0.00 0.00 -0.00 0.01 -0.02 -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 1 0.00 -0.00 -0.00 -0.03 0.00 0.01 -0.00 0.00 0.00 73 1 -0.00 -0.01 -0.00 0.03 0.05 0.01 0.00 0.01 0.00 74 6 0.02 0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 75 6 0.01 -0.02 -0.04 -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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 79 1 -0.01 0.03 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 80 1 0.03 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 81 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 82 1 -0.05 0.05 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 83 1 0.11 -0.17 0.04 -0.00 0.00 -0.00 -0.01 0.01 -0.00 84 1 -0.19 -0.11 -0.26 0.00 0.00 0.01 0.01 0.01 0.01 85 1 0.16 0.13 0.29 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 86 6 0.00 0.00 0.00 -0.04 0.31 0.09 0.00 0.00 -0.00 87 6 -0.00 -0.00 -0.00 0.02 -0.08 -0.02 -0.00 -0.00 0.00 88 1 -0.00 -0.00 0.00 -0.04 -0.09 0.03 0.00 -0.00 -0.00 89 1 0.00 -0.00 0.00 0.03 -0.08 0.08 0.00 -0.00 -0.00 90 1 0.00 -0.00 0.00 0.04 -0.22 0.05 0.00 0.00 -0.00 91 6 0.00 -0.00 -0.00 0.03 -0.12 -0.05 -0.00 -0.00 0.00 92 1 -0.00 0.00 0.00 -0.12 0.24 0.14 0.00 -0.00 -0.00 93 1 0.00 0.00 -0.00 0.20 0.29 -0.10 -0.00 -0.00 -0.00 94 1 -0.00 -0.00 0.00 -0.40 -0.14 0.16 -0.00 -0.00 -0.00 95 6 -0.00 -0.00 -0.00 -0.01 -0.11 -0.02 -0.00 -0.00 0.00 96 1 0.00 -0.00 -0.00 0.27 -0.08 -0.33 0.00 -0.00 -0.00 97 1 -0.00 0.00 0.00 -0.14 0.19 0.07 -0.00 0.00 0.00 98 1 0.00 0.00 -0.00 0.13 0.21 -0.05 0.00 0.00 0.00 99 8 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 100 6 -0.04 -0.02 0.03 0.00 -0.00 0.00 -0.02 0.02 0.01 101 1 -0.01 0.04 0.12 0.00 -0.00 0.00 -0.34 0.12 -0.21 102 6 -0.04 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 0.02 103 1 -0.06 -0.03 -0.06 -0.00 0.00 0.00 0.22 -0.31 -0.18 104 1 0.12 -0.07 -0.04 0.00 -0.00 -0.00 -0.27 0.37 0.16 105 6 0.03 -0.00 -0.05 -0.00 -0.00 0.00 0.05 0.04 -0.03 106 1 -0.20 0.21 0.23 0.00 -0.00 -0.00 -0.06 -0.02 -0.03 107 1 0.11 -0.10 -0.07 -0.00 0.00 -0.00 0.08 0.04 0.14 108 6 0.04 0.04 0.01 0.00 0.00 -0.00 -0.03 -0.02 0.04 109 1 -0.27 -0.00 -0.18 -0.00 0.00 -0.00 -0.07 -0.04 -0.14 110 1 0.11 -0.04 0.04 0.00 -0.00 -0.00 -0.01 0.09 0.11 111 1 0.10 -0.02 -0.00 -0.00 0.00 -0.00 0.42 -0.18 0.32 175 176 177 A A A Frequencies -- 1233.4045 1237.3115 1241.7553 Red. masses -- 2.6521 1.2631 1.3550 Frc consts -- 2.3771 1.1394 1.2310 IR Inten -- 10.2047 20.4852 103.9711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.03 0.05 -0.06 2 1 -0.00 -0.03 -0.08 -0.01 0.06 0.12 -0.03 0.17 0.35 3 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 4 3 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 5 8 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.02 -0.02 0.02 6 6 0.01 -0.02 0.00 -0.01 0.03 -0.00 -0.03 0.09 -0.01 7 8 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.01 0.00 0.01 8 8 -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 0.03 0.00 0.06 -0.01 -0.00 -0.03 10 1 0.01 0.02 0.00 -0.11 -0.26 -0.01 0.03 0.10 0.01 11 1 -0.01 -0.02 0.00 0.09 0.32 -0.06 -0.01 -0.12 0.01 12 6 -0.00 -0.00 -0.00 0.07 -0.00 0.02 -0.03 0.00 -0.01 13 1 0.01 -0.03 -0.01 -0.11 0.33 0.17 0.06 -0.09 -0.07 14 1 -0.00 0.03 0.02 0.04 -0.35 -0.27 -0.02 0.09 0.09 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 17 1 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.01 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.01 -0.03 0.01 20 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 21 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 22 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 24 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 25 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 6 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.04 27 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 28 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.02 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 30 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 0.00 31 1 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 32 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 33 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.07 0.03 -0.04 34 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 37 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 38 1 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 41 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 42 1 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.03 0.02 -0.07 43 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 44 1 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 45 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 46 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 47 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.02 48 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 49 1 0.05 -0.01 -0.00 -0.11 0.02 0.00 -0.32 0.04 0.00 50 1 -0.05 0.01 0.00 0.09 -0.01 -0.00 0.25 -0.02 0.00 51 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 52 1 0.01 0.03 -0.03 -0.02 -0.06 0.06 -0.05 -0.17 0.17 53 6 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.04 0.00 -0.03 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 55 1 0.02 -0.00 -0.03 -0.04 0.01 0.06 -0.10 0.01 0.22 56 1 -0.01 -0.00 0.03 0.02 0.00 -0.06 0.07 0.01 -0.18 57 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 58 1 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 -0.01 0.03 59 1 0.01 0.00 0.00 -0.02 -0.00 -0.01 -0.05 -0.01 -0.01 60 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 61 1 0.04 0.01 0.00 -0.07 -0.02 -0.00 -0.18 -0.07 -0.02 62 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 63 1 -0.00 -0.03 0.02 0.01 0.06 -0.04 0.01 0.16 -0.11 64 1 0.00 0.03 -0.02 -0.01 -0.06 0.03 -0.02 -0.14 0.08 65 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 66 1 -0.02 -0.02 -0.01 0.03 0.03 0.01 0.10 0.09 0.04 67 1 0.01 0.02 0.00 -0.02 -0.04 -0.00 -0.05 -0.10 -0.01 68 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 69 1 -0.01 -0.00 0.00 0.02 -0.01 -0.01 0.05 -0.03 -0.02 70 1 0.00 -0.02 -0.00 -0.01 0.04 0.01 -0.01 0.06 0.00 71 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 72 1 -0.03 0.00 0.01 0.06 -0.00 -0.01 0.15 -0.01 -0.04 73 1 0.04 0.06 0.01 -0.06 -0.13 -0.03 -0.19 -0.34 -0.07 74 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 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 -0.01 -0.01 -0.06 0.00 0.01 0.02 77 6 0.00 0.00 -0.00 -0.03 -0.00 0.00 0.02 -0.00 0.00 78 1 -0.00 0.02 0.00 0.04 -0.30 -0.03 -0.04 0.15 0.03 79 1 0.00 -0.02 -0.01 -0.06 0.41 0.11 0.05 -0.21 -0.06 80 1 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.01 0.01 81 1 -0.01 -0.00 0.01 0.16 0.07 -0.13 -0.05 -0.05 0.05 82 1 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 83 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 84 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 85 1 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 86 6 0.27 0.08 -0.17 0.01 0.02 -0.01 0.01 0.03 -0.01 87 6 -0.11 -0.02 0.07 -0.01 -0.00 0.00 -0.01 -0.01 0.00 88 1 0.27 0.01 -0.18 0.01 -0.00 -0.01 0.02 -0.01 -0.01 89 1 0.09 -0.41 -0.12 0.01 -0.03 -0.00 0.01 -0.04 -0.00 90 1 0.12 0.38 0.01 0.01 0.01 0.00 0.01 0.01 0.00 91 6 -0.08 -0.00 0.04 -0.00 -0.01 0.00 -0.00 -0.01 0.00 92 1 -0.02 -0.13 -0.04 -0.01 0.00 0.00 -0.00 0.01 0.01 93 1 -0.26 -0.15 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 94 1 -0.03 -0.02 -0.11 -0.02 -0.01 -0.00 -0.03 -0.01 -0.00 95 6 -0.08 -0.05 0.05 -0.01 -0.01 0.00 -0.01 -0.01 0.00 96 1 0.19 -0.01 -0.04 0.02 -0.00 -0.02 0.03 -0.01 -0.02 97 1 -0.17 0.19 0.29 -0.02 0.02 0.02 -0.02 0.03 0.02 98 1 0.06 0.20 0.02 0.01 0.02 -0.00 0.01 0.03 0.00 99 8 -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 1 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 102 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 103 1 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 104 1 0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 105 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 106 1 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 107 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 108 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 109 1 -0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.01 110 1 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 111 1 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 178 179 180 A A A Frequencies -- 1251.6205 1260.0104 1260.7353 Red. masses -- 1.2093 1.1492 1.1513 Frc consts -- 1.1161 1.0749 1.0782 IR Inten -- 1.7147 4.5881 7.4021 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 1 0.00 -0.02 -0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 3 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 3 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 0.01 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.02 -0.01 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.37 -0.17 0.19 0.01 0.01 -0.00 -0.00 0.00 0.00 11 1 0.43 0.16 -0.13 -0.03 -0.01 0.01 0.01 -0.01 0.00 12 6 -0.02 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.06 0.29 -0.01 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 14 1 -0.03 -0.32 0.01 0.00 0.03 0.01 -0.00 0.01 0.01 15 6 -0.00 0.00 0.00 -0.04 0.01 0.01 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.04 -0.02 -0.07 -0.01 -0.00 -0.01 17 1 0.00 0.01 0.01 0.08 0.09 0.16 0.01 -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 1 0.01 -0.02 0.02 0.25 -0.43 0.31 -0.01 0.02 -0.02 20 1 -0.02 0.03 -0.02 -0.29 0.45 -0.29 0.02 -0.02 0.02 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 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 25 1 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-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 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 64 1 0.00 0.01 -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 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 67 1 0.00 0.01 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 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.00 0.01 0.00 -0.00 0.01 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 1 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 73 1 0.03 0.03 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 74 6 0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.00 0.00 -0.00 75 6 0.00 0.00 -0.00 0.05 0.03 -0.06 -0.00 -0.00 0.00 76 6 -0.03 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 77 6 0.06 -0.02 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.00 78 1 -0.21 0.29 0.13 0.01 -0.02 -0.00 -0.00 0.01 -0.00 79 1 0.21 -0.31 -0.13 -0.02 0.03 0.01 0.00 -0.01 -0.00 80 1 -0.09 0.05 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 81 1 0.06 -0.18 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 82 1 -0.00 0.02 -0.00 -0.04 0.31 -0.03 0.00 -0.02 0.00 83 1 0.01 -0.02 0.00 0.06 -0.29 0.01 -0.01 0.02 -0.00 84 1 -0.01 0.01 -0.01 -0.05 0.14 -0.10 0.01 -0.00 0.01 85 1 0.00 0.00 0.01 0.02 -0.02 0.07 -0.01 -0.01 -0.01 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 89 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 90 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 91 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 92 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 93 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 94 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 95 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 96 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 99 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 100 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.04 101 1 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.07 0.03 0.03 102 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.05 -0.02 103 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.10 0.03 0.07 104 1 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.13 0.02 0.01 105 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.06 -0.01 106 1 -0.00 0.00 -0.00 -0.01 0.02 0.02 -0.14 0.33 0.41 107 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.17 -0.23 108 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.01 109 1 -0.00 -0.00 -0.00 0.02 0.00 0.02 0.35 0.09 0.41 110 1 0.00 0.00 0.01 -0.02 -0.00 -0.02 -0.35 -0.06 -0.33 111 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.12 -0.05 0.10 181 182 183 A A A Frequencies -- 1275.1702 1279.0730 1281.7838 Red. masses -- 1.1948 1.4133 1.4530 Frc consts -- 1.1447 1.3623 1.4065 IR Inten -- 7.8655 9.2292 20.3544 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 -0.01 -0.03 0.01 2 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.08 0.02 -0.33 3 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 4 3 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.02 7 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 8 8 -0.01 -0.03 0.02 -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 1 -0.00 -0.00 -0.00 -0.04 -0.04 0.02 -0.07 -0.06 0.03 11 1 0.00 0.00 0.00 0.03 0.02 -0.01 0.06 0.04 -0.02 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 1 -0.00 -0.01 -0.00 0.00 -0.05 -0.01 -0.00 -0.05 -0.01 14 1 0.00 0.01 0.00 -0.00 0.05 0.02 -0.00 0.06 0.03 15 6 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.29 0.08 0.46 0.03 0.01 0.05 -0.01 -0.00 -0.01 17 1 -0.38 -0.03 -0.45 -0.05 -0.00 -0.05 0.01 0.01 0.01 18 6 -0.02 0.00 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.04 0.05 0.00 0.01 0.00 0.00 -0.00 0.00 20 1 -0.03 0.02 -0.07 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.03 24 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.20 0.02 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.20 0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.11 0.10 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 28 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.04 0.10 29 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 30 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.15 0.08 0.08 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.03 -0.02 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 33 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.38 0.16 -0.19 34 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.17 -0.01 0.09 35 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.02 36 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.06 -0.08 -0.22 37 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.07 40 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.04 -0.01 41 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.08 -0.00 0.23 42 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.17 0.10 -0.38 43 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.02 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.07 0.14 45 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 46 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 47 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.20 -0.09 -0.11 48 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 49 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.00 -0.01 50 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.01 0.00 51 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 53 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.02 54 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 55 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.04 56 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.08 57 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 58 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 59 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.03 60 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 62 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 63 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 64 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 65 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 67 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 68 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 69 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 70 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.09 -0.02 71 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 72 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.04 73 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.10 -0.00 74 6 0.09 -0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 75 6 -0.03 -0.01 -0.03 -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 -0.01 -0.00 0.00 -0.01 78 1 0.00 -0.00 0.00 0.01 -0.03 -0.01 0.01 -0.04 -0.01 79 1 -0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 0.03 0.01 80 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 81 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 82 1 -0.10 0.19 -0.04 -0.01 0.02 -0.00 0.00 0.00 0.00 83 1 0.17 0.02 0.10 0.02 0.01 0.01 -0.00 -0.01 -0.00 84 1 -0.13 -0.16 -0.19 -0.01 -0.02 -0.02 0.00 0.01 0.01 85 1 0.19 0.25 0.22 0.02 0.03 0.02 -0.00 -0.01 -0.00 86 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 87 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 88 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 89 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 90 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 92 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 93 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 94 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 95 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 96 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 97 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 98 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 99 8 0.00 -0.01 0.00 -0.01 0.07 -0.04 -0.00 -0.00 -0.00 100 6 -0.00 0.01 -0.00 -0.01 -0.09 0.01 -0.00 0.00 0.00 101 1 -0.03 0.01 -0.04 0.13 0.00 0.24 -0.00 0.00 0.00 102 6 -0.00 0.01 -0.01 0.02 -0.05 0.07 0.00 0.00 -0.00 103 1 0.00 0.02 0.02 0.12 -0.26 -0.20 0.00 0.00 0.00 104 1 -0.01 -0.04 -0.02 -0.07 0.42 0.20 -0.01 -0.00 0.00 105 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 0.00 -0.00 -0.00 106 1 -0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.00 0.01 0.01 107 1 -0.01 0.02 0.02 0.21 -0.26 -0.31 -0.00 0.01 0.01 108 6 0.00 -0.00 0.00 -0.05 0.00 -0.06 0.00 0.00 0.00 109 1 0.01 -0.00 0.00 0.15 0.04 0.20 -0.00 -0.00 -0.00 110 1 -0.03 0.00 -0.02 0.25 0.03 0.20 -0.02 -0.00 -0.01 111 1 0.03 -0.02 0.05 -0.12 0.09 -0.36 0.01 -0.01 0.02 184 185 186 A A A Frequencies -- 1284.1208 1286.3980 1288.7453 Red. masses -- 1.4397 1.2764 1.6728 Frc consts -- 1.3988 1.2445 1.6369 IR Inten -- 5.6656 0.0847 16.6276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 2 1 -0.00 0.02 -0.01 -0.02 0.02 0.03 -0.09 -0.00 -0.11 3 8 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 4 3 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 8 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 6 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.00 -0.01 0.00 7 8 -0.03 -0.01 -0.03 0.04 0.02 0.04 -0.01 -0.00 -0.01 8 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.23 0.20 -0.09 -0.31 -0.27 0.13 0.05 0.04 -0.02 11 1 -0.24 -0.15 0.07 0.33 0.21 -0.10 -0.05 -0.03 0.02 12 6 0.02 0.02 0.00 -0.03 -0.03 -0.00 0.01 0.00 0.00 13 1 -0.00 0.21 0.05 0.01 -0.34 -0.08 -0.00 0.06 0.01 14 1 0.01 -0.23 -0.12 -0.01 0.35 0.17 0.00 -0.06 -0.03 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.00 -0.01 0.00 -0.01 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 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 20 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.03 22 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 23 6 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.05 -0.01 -0.01 24 1 0.00 -0.08 0.00 0.01 -0.05 -0.01 0.07 -0.30 -0.04 25 1 0.00 -0.02 0.01 -0.00 0.07 0.01 -0.02 0.36 0.07 26 6 -0.00 0.02 0.03 0.03 -0.00 0.01 0.16 0.01 0.06 27 6 0.00 0.00 0.01 0.01 0.00 0.00 0.04 0.01 0.01 28 1 -0.03 -0.01 0.02 -0.04 -0.00 -0.02 -0.23 -0.00 -0.11 29 6 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 30 1 -0.03 0.01 0.01 0.01 -0.02 -0.01 0.05 -0.12 -0.05 31 1 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 32 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.05 33 1 0.09 0.04 -0.04 -0.01 -0.01 0.02 -0.03 -0.05 0.09 34 1 -0.07 -0.02 0.04 -0.05 -0.03 0.03 -0.34 -0.15 0.21 35 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 36 1 -0.02 -0.05 -0.06 0.00 -0.03 -0.00 -0.00 -0.17 -0.02 37 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.04 -0.00 -0.01 38 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.00 -0.02 39 1 0.02 0.00 -0.01 0.04 0.00 0.01 0.21 0.01 0.08 40 6 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.03 -0.02 0.03 41 1 0.01 0.01 0.02 -0.02 0.02 -0.07 -0.13 0.11 -0.37 42 1 -0.04 0.03 -0.11 0.01 0.01 -0.01 0.04 0.05 -0.08 43 6 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.02 44 1 0.01 0.03 0.04 -0.00 0.02 0.01 -0.01 0.11 0.04 45 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 46 6 -0.00 0.01 0.00 0.01 0.00 -0.00 0.03 0.01 -0.01 47 1 0.05 -0.01 -0.03 -0.01 0.03 0.00 -0.04 0.17 0.01 48 6 -0.01 0.02 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.00 49 1 0.18 -0.01 -0.01 0.06 -0.00 -0.02 -0.06 0.00 0.00 50 1 0.21 -0.03 0.01 0.17 -0.02 0.01 -0.03 0.02 0.00 51 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 52 1 0.04 -0.07 -0.08 0.02 -0.07 -0.03 -0.01 0.00 0.02 53 6 -0.09 -0.05 -0.10 -0.05 -0.01 -0.08 0.02 0.02 0.02 54 6 0.04 0.01 -0.01 0.03 0.00 -0.01 -0.01 -0.01 0.00 55 1 -0.02 0.02 -0.11 -0.04 0.01 -0.01 -0.00 -0.00 0.04 56 1 -0.13 -0.04 0.37 -0.08 -0.02 0.23 0.03 0.02 -0.09 57 6 0.02 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 58 1 0.03 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 -0.00 59 1 -0.07 0.02 -0.14 -0.06 0.01 -0.09 0.01 -0.01 0.03 60 6 -0.03 -0.01 -0.00 -0.02 -0.00 0.00 0.01 0.00 0.00 61 1 0.05 0.16 0.06 0.01 0.09 0.03 -0.02 -0.04 -0.02 62 6 0.01 0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 63 1 -0.01 0.05 0.04 -0.00 0.05 0.01 0.00 -0.00 -0.02 64 1 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 65 6 0.02 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 66 1 -0.05 -0.10 -0.03 -0.02 -0.06 -0.01 0.02 0.03 0.01 67 1 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 68 6 0.03 -0.01 0.02 0.02 -0.01 0.02 -0.01 0.00 -0.00 69 1 -0.01 -0.18 -0.05 -0.00 -0.14 -0.04 0.01 0.02 0.01 70 1 -0.07 0.33 0.06 -0.04 0.21 0.03 0.02 -0.08 -0.02 71 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 72 1 0.09 -0.01 0.17 0.07 -0.01 0.11 -0.01 0.00 -0.04 73 1 0.12 -0.07 0.00 0.08 -0.01 0.01 0.03 -0.01 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 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 77 6 0.01 -0.01 0.03 -0.01 0.02 -0.04 0.00 -0.00 0.01 78 1 -0.06 0.14 0.05 0.09 -0.21 -0.08 -0.02 0.03 0.01 79 1 0.05 -0.12 -0.03 -0.08 0.17 0.05 0.01 -0.03 -0.01 80 1 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 81 1 0.04 -0.05 -0.02 -0.07 0.07 0.04 0.01 -0.01 -0.01 82 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 83 1 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 84 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 85 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 86 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.02 0.08 87 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 88 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.09 -0.00 89 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.07 90 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 -0.02 0.03 91 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 92 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.04 0.01 93 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.04 0.03 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.07 95 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.05 97 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.04 0.06 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.03 -0.07 99 8 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 100 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 101 1 0.01 -0.01 0.01 -0.02 0.01 -0.02 -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 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 104 1 -0.00 0.02 0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.00 105 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 106 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 107 1 0.01 -0.02 -0.02 -0.02 0.02 0.03 -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 1 0.01 0.00 0.02 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 110 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 0.00 111 1 -0.01 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.01 187 188 189 A A A Frequencies -- 1294.3762 1296.8198 1318.0706 Red. masses -- 1.7338 2.5409 1.3475 Frc consts -- 1.7115 2.5176 1.3793 IR Inten -- 87.8737 49.6921 3.9750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 0.04 -0.01 0.05 0.00 0.00 -0.00 2 1 -0.13 -0.07 -0.25 0.22 0.02 0.34 0.00 0.00 0.01 3 8 0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 3 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.03 0.02 -0.03 0.02 -0.01 0.02 0.00 -0.00 0.00 6 6 0.00 -0.07 0.06 -0.01 0.03 -0.04 0.00 0.00 -0.00 7 8 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 8 8 -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 -0.03 0.02 0.01 10 1 0.03 0.03 -0.01 -0.02 -0.02 0.01 -0.02 0.05 0.02 11 1 -0.04 -0.02 0.01 0.03 0.01 -0.01 0.01 0.05 -0.00 12 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 13 1 -0.01 0.05 0.02 0.01 -0.03 -0.01 -0.05 -0.27 0.00 14 1 0.00 -0.05 -0.02 -0.00 0.03 0.01 0.01 -0.03 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.01 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 20 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 21 6 -0.02 0.01 -0.02 -0.06 0.00 -0.09 -0.00 -0.00 -0.00 22 6 -0.01 0.00 -0.02 -0.04 0.01 -0.06 -0.00 0.00 -0.00 23 6 0.01 0.00 0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 24 1 -0.01 0.09 0.01 -0.03 0.09 0.02 0.00 -0.00 -0.00 25 1 -0.00 -0.04 -0.02 0.01 -0.15 -0.03 -0.00 -0.01 -0.00 26 6 -0.02 -0.01 -0.05 -0.07 0.01 -0.02 -0.00 -0.00 -0.00 27 6 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 28 1 0.06 0.01 -0.01 0.08 0.01 0.02 -0.00 -0.00 0.00 29 6 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.01 0.01 -0.00 -0.02 0.03 0.02 -0.00 0.00 0.00 31 1 0.01 0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 32 6 0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 33 1 -0.06 -0.02 0.02 0.02 0.02 -0.03 -0.00 0.00 -0.00 34 1 0.09 0.02 -0.05 0.12 0.05 -0.07 0.00 0.00 -0.00 35 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 36 1 0.01 0.08 0.04 -0.01 0.07 -0.02 -0.00 0.00 -0.00 37 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 39 1 -0.05 -0.01 0.01 -0.06 -0.01 -0.02 0.00 0.00 -0.00 40 6 0.00 0.02 -0.01 0.01 0.01 -0.02 0.00 -0.00 0.00 41 1 0.02 -0.03 0.06 0.06 -0.03 0.15 -0.00 0.00 -0.00 42 1 0.03 -0.04 0.10 -0.01 -0.02 0.03 0.00 0.00 -0.00 43 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.01 -0.05 -0.04 0.01 -0.03 0.01 0.00 0.00 0.00 45 1 -0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 46 6 -0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 47 1 -0.02 -0.01 0.02 0.02 -0.05 -0.01 0.00 0.00 -0.00 48 6 0.00 -0.04 0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.00 49 1 -0.33 0.02 -0.08 0.12 -0.01 0.02 0.00 0.00 0.00 50 1 0.25 0.04 0.04 -0.06 -0.02 -0.02 -0.00 -0.00 -0.00 51 6 -0.00 0.04 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 52 1 -0.01 -0.19 0.11 0.01 0.05 -0.04 -0.00 0.00 0.00 53 6 0.03 0.13 -0.08 -0.02 -0.05 0.02 -0.00 -0.00 0.00 54 6 0.01 -0.04 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 55 1 -0.12 -0.02 0.38 0.03 0.01 -0.11 0.00 -0.00 -0.00 56 1 -0.03 0.05 0.02 -0.00 -0.02 0.02 -0.00 0.00 0.00 57 6 -0.00 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 58 1 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 59 1 -0.09 -0.01 -0.02 0.01 0.01 -0.02 -0.00 0.00 -0.00 60 6 0.00 0.03 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 61 1 -0.15 -0.08 -0.03 0.05 0.04 0.02 -0.00 0.00 0.00 62 6 -0.00 -0.04 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 63 1 0.01 0.13 -0.09 -0.00 -0.02 0.03 0.00 0.00 -0.00 64 1 -0.00 0.00 -0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.00 65 6 -0.00 -0.03 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 66 1 0.10 0.05 0.04 -0.04 -0.03 -0.02 0.00 0.00 0.00 67 1 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 68 6 -0.02 -0.01 0.03 0.01 0.00 -0.01 -0.00 0.00 0.00 69 1 0.06 -0.24 -0.06 -0.02 0.07 0.02 -0.00 0.00 0.00 70 1 0.03 -0.05 -0.05 -0.02 0.04 0.02 0.00 -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 1 0.12 -0.00 0.00 -0.03 -0.00 0.02 0.00 -0.00 0.00 73 1 0.36 0.24 0.07 -0.21 -0.00 -0.02 -0.01 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 0.05 -0.14 -0.05 77 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 0.05 -0.01 78 1 -0.01 0.03 0.01 0.01 -0.02 -0.01 -0.33 0.58 0.23 79 1 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.22 0.38 0.13 80 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.30 -0.03 0.18 81 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.13 0.07 -0.11 82 1 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 83 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 84 1 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 85 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 86 6 0.04 -0.01 0.06 0.16 -0.04 0.23 0.00 -0.00 0.00 87 6 -0.01 0.00 -0.02 -0.05 0.01 -0.07 -0.00 0.00 -0.00 88 1 -0.01 0.06 -0.00 -0.02 0.24 -0.01 -0.00 0.00 -0.00 89 1 0.00 -0.01 0.05 0.03 -0.07 0.21 0.00 -0.00 0.00 90 1 0.04 -0.01 0.02 0.20 -0.05 0.10 0.00 -0.00 0.00 91 6 -0.01 0.01 -0.02 -0.04 0.02 -0.07 -0.00 0.00 -0.00 92 1 -0.05 -0.03 0.01 -0.22 -0.11 0.04 -0.00 -0.00 0.00 93 1 0.04 -0.03 0.02 0.16 -0.11 0.10 0.00 -0.00 0.00 94 1 0.02 0.01 0.05 0.07 0.05 0.21 0.00 0.00 0.00 95 6 -0.01 0.01 -0.01 -0.05 0.02 -0.06 -0.00 0.00 -0.00 96 1 0.03 0.01 0.03 0.16 0.05 0.15 0.00 0.00 0.00 97 1 0.01 -0.03 0.04 0.05 -0.12 0.18 0.00 -0.00 0.00 98 1 0.03 -0.02 -0.05 0.13 -0.08 -0.20 0.00 -0.00 -0.00 99 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 100 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 101 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.03 102 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 103 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.04 0.05 0.02 104 1 0.00 0.00 0.00 -0.00 0.01 0.00 0.03 -0.04 -0.01 105 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 106 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 107 1 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.04 -0.04 -0.04 108 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 109 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.02 110 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.06 0.00 0.04 111 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.02 0.03 190 191 192 A A A Frequencies -- 1318.4882 1320.5418 1320.7920 Red. masses -- 1.2163 1.8312 1.8219 Frc consts -- 1.2457 1.8815 1.8726 IR Inten -- 0.7189 1.1191 0.8082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 2 1 0.00 -0.00 0.01 -0.06 0.02 -0.05 0.04 0.03 -0.07 3 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 3 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 7 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 8 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 1 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 11 1 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.01 0.05 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.01 -0.00 0.02 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.01 -0.00 0.01 -0.06 0.02 0.02 -0.07 0.02 24 1 0.01 -0.02 -0.01 -0.03 0.01 0.03 -0.04 -0.02 0.05 25 1 -0.00 -0.05 0.00 -0.01 0.27 -0.05 -0.01 0.34 -0.06 26 6 -0.00 -0.00 -0.01 0.00 0.03 0.02 0.01 0.03 0.03 27 6 0.00 -0.01 0.01 -0.04 0.03 -0.07 -0.06 0.03 -0.08 28 1 -0.01 -0.00 0.00 0.06 0.01 0.02 0.08 0.02 0.02 29 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 30 1 -0.03 0.01 0.02 0.19 -0.08 -0.10 0.22 -0.10 -0.11 31 1 0.03 -0.01 -0.01 -0.18 0.10 0.08 -0.23 0.13 0.10 32 6 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.02 -0.03 33 1 -0.00 0.00 -0.00 0.04 -0.01 0.02 0.04 -0.03 0.03 34 1 0.02 0.01 -0.01 -0.05 0.02 0.01 -0.06 0.04 0.01 35 6 0.00 0.00 -0.00 0.01 0.01 0.02 0.01 0.02 0.04 36 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.02 37 6 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.03 0.02 -0.01 38 1 -0.02 0.00 -0.00 0.17 -0.00 0.03 0.24 -0.00 0.05 39 1 0.02 0.00 -0.00 -0.14 -0.02 -0.00 -0.19 -0.02 -0.02 40 6 0.00 -0.00 0.01 -0.01 0.02 -0.03 -0.02 0.03 -0.04 41 1 -0.01 0.02 -0.03 0.05 -0.11 0.23 0.07 -0.13 0.29 42 1 0.01 -0.00 0.00 -0.00 0.05 -0.09 0.00 0.07 -0.13 43 6 -0.00 -0.00 -0.01 0.01 0.03 0.05 0.01 0.04 0.06 44 1 0.01 0.02 0.03 -0.03 -0.07 -0.11 -0.03 -0.07 -0.11 45 1 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.03 -0.03 46 6 -0.00 0.01 0.00 0.04 -0.07 -0.01 0.05 -0.09 -0.02 47 1 0.01 0.00 -0.01 -0.07 0.03 0.04 -0.08 0.03 0.05 48 6 -0.00 0.00 0.00 -0.02 -0.02 0.02 0.01 0.01 -0.01 49 1 0.00 -0.00 -0.00 -0.03 -0.01 -0.05 0.06 0.00 0.04 50 1 0.00 -0.00 -0.00 0.09 0.03 0.03 -0.09 -0.01 -0.02 51 6 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 0.02 52 1 0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.01 0.01 0.02 53 6 -0.00 0.00 0.00 0.01 0.04 -0.02 -0.01 -0.04 0.02 54 6 0.00 -0.00 -0.00 -0.02 0.01 0.05 0.02 -0.01 -0.04 55 1 -0.00 0.00 0.00 -0.08 0.02 0.11 0.05 -0.01 -0.09 56 1 0.00 -0.00 0.00 0.15 -0.04 -0.28 -0.11 0.03 0.22 57 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 -0.02 -0.02 58 1 0.00 -0.00 0.00 -0.13 -0.01 -0.15 0.10 0.01 0.11 59 1 -0.00 0.00 -0.00 0.13 0.00 0.09 -0.10 -0.00 -0.07 60 6 -0.00 -0.00 -0.00 -0.02 -0.09 -0.03 0.01 0.07 0.02 61 1 0.00 0.00 0.00 0.11 0.05 0.02 -0.07 -0.03 -0.01 62 6 0.00 0.00 0.00 0.02 0.06 -0.04 -0.01 -0.04 0.03 63 1 -0.00 0.00 0.00 -0.02 -0.14 0.13 0.02 0.13 -0.12 64 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 0.00 -0.02 0.04 65 6 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.02 66 1 -0.00 -0.00 -0.00 -0.23 -0.19 -0.09 0.18 0.14 0.06 67 1 0.00 0.00 0.00 0.20 0.17 0.10 -0.15 -0.12 -0.08 68 6 0.00 -0.00 -0.00 0.03 -0.07 -0.05 -0.03 0.06 0.03 69 1 -0.00 0.00 0.00 0.02 0.07 0.01 -0.01 -0.07 -0.01 70 1 -0.00 0.00 0.00 -0.13 0.31 0.12 0.10 -0.25 -0.09 71 6 -0.00 0.00 0.00 -0.04 0.01 0.10 0.04 -0.01 -0.08 72 1 0.00 -0.00 0.00 -0.02 0.01 -0.06 0.01 -0.01 0.04 73 1 -0.00 0.01 0.00 0.06 -0.03 -0.00 -0.08 -0.06 -0.01 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 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 77 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 78 1 0.05 -0.08 -0.03 -0.01 0.01 0.01 0.01 -0.01 -0.01 79 1 0.03 -0.06 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 80 1 0.05 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 81 1 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.00 0.01 82 1 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 83 1 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 84 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 85 1 -0.01 -0.01 -0.01 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 89 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 90 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 91 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 92 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 99 8 -0.01 -0.05 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 100 6 -0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 101 1 -0.32 0.14 -0.18 -0.02 0.01 -0.01 -0.03 0.01 -0.01 102 6 -0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 103 1 -0.24 0.30 0.13 -0.02 0.03 0.01 -0.03 0.04 0.02 104 1 0.19 -0.22 -0.07 0.01 -0.02 -0.01 0.02 -0.02 -0.01 105 6 0.01 0.05 0.04 0.00 0.01 0.01 0.00 0.01 0.01 106 1 0.06 -0.05 -0.07 0.01 -0.01 -0.01 0.01 -0.01 -0.01 107 1 0.23 -0.23 -0.25 0.02 -0.03 -0.03 0.03 -0.03 -0.04 108 6 -0.04 0.00 -0.08 -0.00 0.00 -0.01 -0.00 0.00 -0.01 109 1 0.16 0.03 0.15 0.01 0.00 0.01 0.02 0.00 0.01 110 1 0.37 0.02 0.27 0.03 0.00 0.02 0.03 0.00 0.02 111 1 0.26 -0.12 0.16 0.04 -0.02 0.02 0.04 -0.02 0.03 193 194 195 A A A Frequencies -- 1324.1922 1325.0175 1325.3051 Red. masses -- 1.8414 1.7963 1.3558 Frc consts -- 1.9024 1.8581 1.4031 IR Inten -- 0.3969 0.5227 0.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 2 1 -0.03 0.04 -0.04 -0.08 -0.01 0.07 0.01 0.00 -0.02 3 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 3 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 6 6 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.01 0.00 -0.00 -0.01 -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 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.02 17 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 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 -0.02 -0.07 0.01 0.02 0.05 -0.01 -0.00 -0.01 0.00 24 1 0.02 0.22 -0.05 -0.01 -0.26 0.05 -0.00 0.03 -0.01 25 1 -0.01 0.07 0.05 0.01 0.05 -0.05 -0.00 0.02 0.01 26 6 0.00 0.03 0.03 0.02 -0.02 -0.02 0.00 0.01 0.00 27 6 0.07 0.04 -0.04 -0.08 -0.03 0.03 0.01 0.01 -0.01 28 1 -0.04 -0.01 0.01 0.06 0.02 -0.01 0.00 -0.00 0.00 29 6 -0.04 0.03 0.05 0.05 -0.03 -0.04 -0.00 0.00 0.01 30 1 0.07 0.02 -0.03 -0.09 0.04 0.04 0.01 0.00 -0.00 31 1 0.04 -0.08 -0.05 -0.02 0.04 0.03 0.00 -0.01 -0.01 32 6 0.01 0.01 0.01 -0.02 -0.03 0.01 0.00 0.00 0.00 33 1 0.18 0.14 -0.17 -0.11 -0.09 0.10 0.03 0.02 -0.02 34 1 -0.19 -0.15 0.16 0.18 0.16 -0.15 -0.03 -0.03 0.03 35 6 -0.02 -0.06 -0.08 0.01 0.08 0.05 -0.00 -0.01 -0.01 36 1 0.03 0.06 0.10 -0.02 -0.06 -0.07 0.00 0.01 0.02 37 6 0.05 0.03 0.02 -0.03 -0.02 -0.01 0.01 0.00 0.00 38 1 -0.10 -0.02 -0.08 0.16 0.03 0.10 -0.01 -0.00 -0.01 39 1 -0.02 -0.01 0.05 -0.09 -0.00 -0.08 -0.01 -0.00 0.00 40 6 0.01 0.01 -0.05 -0.02 0.00 0.02 0.00 0.00 -0.01 41 1 0.03 0.03 0.05 -0.03 -0.02 -0.04 0.01 0.00 0.01 42 1 -0.01 -0.07 0.11 0.04 0.04 -0.02 -0.01 -0.01 0.02 43 6 -0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 44 1 -0.07 -0.20 -0.27 0.07 0.13 0.21 -0.01 -0.04 -0.04 45 1 0.07 0.18 0.24 -0.08 -0.14 -0.20 0.01 0.03 0.04 46 6 -0.06 -0.01 0.04 0.04 -0.01 -0.02 -0.01 -0.00 0.01 47 1 0.02 -0.03 -0.02 -0.02 0.02 0.01 0.01 -0.00 -0.01 48 6 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 49 1 -0.25 0.05 0.04 -0.29 0.05 0.05 0.05 -0.01 -0.01 50 1 0.19 -0.06 -0.04 0.23 -0.05 -0.03 -0.05 0.01 0.01 51 6 -0.02 -0.06 0.08 -0.02 -0.06 0.08 0.00 0.01 -0.01 52 1 0.02 0.08 -0.09 0.03 0.06 -0.09 -0.01 -0.01 0.02 53 6 -0.01 0.01 -0.02 -0.00 0.02 -0.03 0.00 -0.00 0.00 54 6 -0.03 -0.01 0.03 -0.04 -0.01 0.03 0.01 0.00 -0.01 55 1 0.12 -0.02 -0.17 0.12 -0.03 -0.16 -0.02 0.00 0.02 56 1 -0.05 0.03 0.05 -0.04 0.05 0.01 0.01 -0.01 -0.00 57 6 -0.03 0.02 -0.05 -0.04 0.02 -0.06 0.01 -0.00 0.01 58 1 0.04 -0.02 0.08 0.03 -0.02 0.07 -0.01 0.00 -0.02 59 1 0.06 0.00 0.04 0.07 -0.00 0.06 -0.01 -0.00 -0.01 60 6 0.08 0.02 0.01 0.09 0.02 0.01 -0.02 -0.00 -0.00 61 1 -0.04 -0.03 -0.01 -0.06 -0.05 -0.01 0.01 0.01 0.00 62 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 63 1 -0.02 -0.24 0.14 -0.02 -0.26 0.15 0.00 0.05 -0.03 64 1 0.03 0.22 -0.14 0.03 0.24 -0.15 -0.01 -0.04 0.03 65 6 0.04 0.03 -0.01 0.04 0.03 -0.01 -0.01 -0.01 0.00 66 1 0.01 0.09 0.02 0.00 0.09 0.01 0.00 -0.01 -0.00 67 1 -0.09 -0.15 -0.02 -0.07 -0.14 -0.01 0.01 0.02 0.00 68 6 0.03 -0.02 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 69 1 -0.08 0.09 0.04 -0.08 0.10 0.05 0.02 -0.02 -0.01 70 1 0.02 0.05 -0.02 0.01 0.08 -0.01 -0.00 -0.01 0.00 71 6 -0.06 0.01 -0.02 -0.06 0.01 -0.01 0.01 -0.00 0.00 72 1 0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 73 1 0.04 -0.06 -0.01 0.10 0.03 -0.00 -0.01 -0.01 -0.00 74 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 79 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 80 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 81 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 82 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 0.00 83 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.00 84 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 85 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 86 6 0.00 -0.00 0.01 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 89 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 90 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 91 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 92 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 93 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 94 1 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 97 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 99 8 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.03 100 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.03 0.00 0.02 101 1 -0.01 0.01 -0.01 -0.04 0.02 -0.02 -0.20 0.10 -0.12 102 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 0.01 103 1 -0.01 0.02 0.01 0.05 -0.06 -0.01 0.20 -0.22 -0.04 104 1 0.01 -0.01 -0.00 0.05 -0.03 -0.01 0.22 -0.16 -0.07 105 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.06 -0.06 -0.08 106 1 0.00 -0.00 -0.01 -0.03 0.04 0.05 -0.14 0.19 0.23 107 1 0.01 -0.01 -0.01 -0.04 0.07 0.09 -0.17 0.28 0.36 108 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.09 -0.02 -0.05 109 1 0.01 0.00 0.00 0.05 0.01 0.04 0.22 0.03 0.19 110 1 0.01 0.00 0.01 0.05 0.02 0.06 0.28 0.08 0.30 111 1 0.02 -0.01 0.01 -0.07 0.03 -0.03 -0.27 0.09 -0.09 196 197 198 A A A Frequencies -- 1326.9746 1327.2135 1329.4074 Red. masses -- 1.8760 1.8865 1.3613 Frc consts -- 1.9463 1.9579 1.4174 IR Inten -- 0.5484 0.2301 0.4848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 2 1 0.00 0.03 -0.01 -0.02 0.01 -0.05 -0.00 -0.00 0.01 3 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 3 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 9 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 11 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.02 16 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.24 -0.00 -0.24 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.03 -0.10 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.01 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.07 0.04 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.13 -0.16 0.22 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 0.02 -0.01 0.01 -0.00 -0.00 0.00 24 1 -0.00 0.06 -0.00 -0.03 0.31 -0.01 0.00 -0.00 0.00 25 1 0.00 -0.04 -0.00 0.01 -0.28 0.00 -0.00 0.00 0.00 26 6 -0.02 -0.00 -0.00 -0.10 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.00 0.00 0.06 0.02 -0.02 0.00 0.00 -0.00 28 1 -0.01 0.00 -0.01 -0.11 -0.03 -0.00 -0.00 -0.00 0.00 29 6 -0.01 0.00 -0.00 -0.04 0.03 -0.02 -0.00 -0.00 0.00 30 1 0.02 -0.03 -0.02 0.20 -0.25 -0.13 0.00 0.00 -0.00 31 1 -0.01 0.02 0.01 -0.12 0.17 0.12 -0.00 -0.00 -0.00 32 6 0.01 0.01 -0.01 0.06 0.05 -0.06 -0.00 -0.00 -0.00 33 1 -0.02 -0.01 0.01 -0.17 -0.09 0.12 0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 35 6 0.00 -0.01 0.01 0.03 -0.10 0.10 -0.00 0.00 -0.00 36 1 -0.00 0.01 -0.02 -0.01 0.09 -0.11 0.00 -0.00 0.00 37 6 -0.01 0.00 -0.00 -0.07 0.01 -0.03 0.00 0.00 0.00 38 1 -0.04 -0.00 -0.02 -0.21 -0.03 -0.11 0.00 0.00 0.00 39 1 0.05 0.00 0.02 0.38 0.02 0.18 -0.00 -0.00 -0.00 40 6 0.00 -0.00 0.01 0.02 -0.04 0.06 -0.00 -0.00 -0.00 41 1 0.01 -0.01 0.03 0.04 -0.05 0.16 0.00 0.00 0.00 42 1 -0.01 0.01 -0.03 -0.09 0.11 -0.30 -0.00 0.00 -0.00 43 6 -0.01 -0.00 0.00 -0.04 -0.02 0.01 0.00 -0.00 0.00 44 1 -0.00 0.02 0.01 -0.02 0.16 0.05 -0.00 -0.00 -0.00 45 1 0.01 -0.01 -0.01 0.06 -0.10 -0.06 0.00 0.00 0.00 46 6 0.01 0.01 -0.01 0.09 0.05 -0.06 -0.00 -0.00 0.00 47 1 -0.01 -0.01 0.01 -0.10 0.00 0.07 0.00 -0.00 -0.00 48 6 0.09 -0.03 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 49 1 -0.07 -0.01 -0.03 -0.06 0.01 0.02 0.01 -0.00 0.00 50 1 -0.21 0.04 0.02 0.09 -0.02 -0.01 -0.00 0.00 0.00 51 6 -0.05 0.11 0.08 0.00 -0.03 0.01 0.00 0.00 -0.00 52 1 0.05 -0.07 -0.05 0.00 0.02 -0.02 -0.00 0.00 0.00 53 6 -0.05 -0.03 -0.06 0.01 0.01 0.00 0.00 -0.00 0.00 54 6 -0.02 0.02 0.05 -0.01 -0.01 -0.00 0.00 0.00 -0.00 55 1 0.07 0.01 -0.24 0.02 -0.01 -0.01 -0.00 0.00 0.00 56 1 -0.02 -0.03 0.07 -0.01 0.02 -0.00 0.00 -0.00 -0.00 57 6 -0.02 -0.02 -0.04 -0.01 0.01 -0.01 0.00 -0.00 0.00 58 1 -0.16 0.06 -0.29 0.03 -0.01 0.06 0.00 -0.00 0.00 59 1 0.21 -0.05 0.41 -0.01 0.01 -0.04 -0.00 0.00 -0.00 60 6 0.07 -0.04 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 61 1 -0.09 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 62 6 -0.05 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 63 1 0.02 -0.04 -0.11 -0.01 -0.06 0.05 0.00 0.00 -0.00 64 1 0.03 -0.04 0.13 0.00 0.07 -0.05 -0.00 -0.00 0.00 65 6 -0.05 -0.06 -0.05 0.01 0.02 0.00 -0.00 -0.00 0.00 66 1 0.15 0.27 0.08 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 67 1 -0.05 -0.11 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 68 6 -0.02 0.03 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 69 1 0.15 -0.37 -0.13 -0.04 0.07 0.03 0.00 0.00 0.00 70 1 -0.11 0.23 0.10 0.02 -0.02 -0.02 0.00 -0.00 -0.00 71 6 0.11 -0.01 0.05 -0.03 0.00 -0.01 0.00 -0.00 -0.00 72 1 -0.14 0.03 -0.09 0.02 -0.00 0.01 -0.00 0.00 0.00 73 1 0.07 -0.03 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 74 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.08 0.04 75 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.07 -0.10 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 0.01 0.00 -0.00 78 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 79 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 80 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 81 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.02 82 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.40 -0.03 83 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.20 -0.05 84 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.27 0.34 0.40 85 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.19 0.25 0.23 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 90 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 91 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 92 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 93 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 94 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 95 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 97 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 99 8 -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 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.02 102 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 103 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 104 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.03 -0.02 -0.01 105 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 106 1 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.01 0.02 0.02 107 1 0.00 -0.00 -0.00 -0.01 0.02 0.03 -0.01 0.02 0.03 108 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 109 1 -0.00 0.00 -0.00 0.02 0.00 0.02 0.02 0.00 0.02 110 1 0.00 -0.00 -0.00 0.02 0.01 0.02 0.04 0.01 0.04 111 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 199 200 201 A A A Frequencies -- 1332.9976 1346.8732 1348.1804 Red. masses -- 1.2828 1.6196 1.6054 Frc consts -- 1.3430 1.7311 1.7192 IR Inten -- 1.7392 0.3223 1.1329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 2 1 0.01 0.00 0.02 -0.00 0.04 -0.07 -0.01 -0.04 0.07 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 3 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 7 8 0.03 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.21 -0.18 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.15 -0.16 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.03 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.03 0.07 0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.04 0.41 0.01 -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 1 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 17 1 -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 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.01 -0.11 -0.01 0.00 0.05 -0.00 24 1 -0.00 -0.00 0.00 -0.03 0.43 -0.06 0.00 -0.18 0.03 25 1 -0.00 0.00 0.00 0.01 0.33 -0.03 0.00 -0.14 0.01 26 6 -0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 -0.01 0.01 27 6 0.00 0.00 -0.00 -0.01 0.02 0.06 -0.00 -0.01 -0.03 28 1 -0.00 -0.00 0.00 0.06 0.18 -0.22 0.02 -0.06 0.09 29 6 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0.08 -0.40 0.03 0.02 0.20 -0.06 48 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 49 1 -0.01 0.00 0.00 0.05 -0.02 -0.02 0.15 -0.04 -0.05 50 1 0.01 -0.00 -0.00 0.00 0.02 0.01 0.00 0.02 0.01 51 6 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.01 0.09 -0.00 52 1 0.00 -0.00 0.00 0.02 -0.15 0.04 0.09 -0.33 0.01 53 6 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.02 0.02 54 6 -0.00 -0.00 0.00 -0.01 -0.01 0.03 -0.00 -0.03 0.03 55 1 0.01 -0.00 -0.02 0.07 -0.02 -0.10 0.13 -0.05 -0.16 56 1 -0.01 0.00 0.02 0.03 0.01 -0.07 0.02 0.03 -0.05 57 6 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.04 -0.00 58 1 0.00 0.00 0.00 0.02 0.02 0.01 0.06 0.05 0.02 59 1 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 -0.08 -0.02 0.02 60 6 0.01 0.00 0.00 -0.01 0.05 0.00 -0.01 0.11 0.02 61 1 -0.01 0.00 -0.00 0.05 -0.16 -0.08 0.08 -0.36 -0.16 62 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.00 63 1 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.05 -0.05 64 1 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.06 0.02 65 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.01 66 1 0.01 0.01 0.00 0.02 -0.00 0.01 0.05 0.02 0.03 67 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.04 -0.05 -0.03 68 6 0.00 0.00 0.00 0.01 -0.05 -0.01 0.02 -0.10 -0.02 69 1 -0.01 -0.00 0.00 -0.07 0.17 0.07 -0.15 0.38 0.15 70 1 0.00 0.01 -0.00 -0.05 0.13 0.03 -0.12 0.29 0.10 71 6 0.00 0.00 -0.01 0.01 0.02 -0.03 0.04 0.04 -0.04 72 1 -0.01 0.00 0.01 -0.09 0.03 0.11 -0.22 0.08 0.17 73 1 -0.02 0.00 0.00 -0.01 -0.05 -0.01 0.06 0.05 0.00 74 6 0.00 -0.01 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 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 77 6 -0.10 -0.03 0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 78 1 -0.10 0.13 0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 79 1 0.11 -0.12 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 80 1 0.19 0.11 -0.16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 81 1 0.56 0.20 -0.42 -0.00 -0.00 0.00 -0.01 -0.00 0.01 82 1 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 83 1 -0.01 0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 84 1 0.01 0.01 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 85 1 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 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 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 89 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 90 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 91 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 92 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 93 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 94 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 95 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 97 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 98 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 99 8 -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 1 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 104 1 -0.00 0.00 0.00 0.00 -0.01 -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 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 107 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 108 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 109 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 110 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 111 1 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 202 203 204 A A A Frequencies -- 1350.6068 1351.3139 1352.5333 Red. masses -- 1.6916 1.7933 1.8014 Frc consts -- 1.8181 1.9294 1.9416 IR Inten -- 6.8157 6.3525 2.5929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 0.01 2 1 0.12 0.02 -0.05 -0.05 0.11 -0.22 -0.07 -0.01 0.07 3 8 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 3 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 6 6 -0.00 0.00 -0.01 -0.02 0.01 0.02 -0.00 -0.00 0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 8 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -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 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 17 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 20 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 0.04 -0.01 -0.01 0.01 0.02 -0.02 0.01 -0.01 0.04 24 1 -0.05 0.05 0.03 0.01 -0.03 -0.02 -0.03 0.01 0.06 25 1 0.01 0.08 -0.08 0.01 -0.02 -0.01 -0.01 0.02 -0.03 26 6 -0.05 -0.02 0.01 -0.00 -0.05 0.02 -0.03 0.04 -0.06 27 6 -0.10 -0.03 0.02 -0.02 -0.04 0.05 -0.04 0.04 -0.09 28 1 0.38 0.16 -0.11 0.06 0.11 -0.22 0.12 -0.14 0.35 29 6 0.03 0.03 -0.00 0.00 0.03 -0.01 0.02 -0.02 0.03 30 1 0.03 0.00 0.01 -0.01 -0.03 0.01 0.04 0.06 -0.01 31 1 0.02 0.03 0.00 0.06 0.02 0.01 -0.09 -0.03 -0.02 32 6 0.10 0.05 -0.06 0.00 0.03 -0.02 0.04 -0.01 0.02 33 1 -0.25 -0.16 0.19 -0.05 -0.01 0.03 -0.07 -0.05 0.03 34 1 -0.24 -0.17 0.20 -0.04 -0.01 0.01 -0.02 -0.06 0.07 35 6 -0.05 -0.02 0.01 0.00 -0.05 0.04 -0.03 0.05 -0.08 36 1 -0.02 -0.04 0.14 -0.03 0.17 -0.13 0.07 -0.22 0.36 37 6 0.02 0.01 -0.02 0.01 0.02 -0.02 -0.00 -0.02 0.03 38 1 0.03 -0.01 -0.04 0.02 -0.02 -0.05 -0.02 0.02 0.06 39 1 0.01 -0.01 0.01 -0.02 -0.01 0.02 0.03 0.02 -0.02 40 6 0.05 -0.00 0.05 0.00 0.03 -0.03 0.02 -0.05 0.10 41 1 -0.01 0.12 -0.17 0.03 -0.03 0.07 -0.06 0.12 -0.24 42 1 -0.07 0.08 -0.17 0.04 -0.02 0.10 -0.08 0.11 -0.28 43 6 0.04 0.01 -0.01 0.00 0.03 -0.01 0.02 -0.03 0.03 44 1 0.04 -0.06 0.04 0.00 -0.03 0.01 0.02 0.02 -0.00 45 1 -0.07 0.02 -0.01 -0.06 0.02 -0.04 0.04 -0.05 0.02 46 6 -0.09 -0.04 0.04 -0.02 -0.05 0.03 -0.01 0.05 -0.05 47 1 0.33 0.20 -0.28 0.07 0.16 -0.06 0.02 -0.08 -0.05 48 6 -0.03 0.00 -0.00 0.07 0.00 0.04 0.07 -0.01 0.00 49 1 0.05 -0.01 0.00 -0.23 0.05 -0.00 -0.20 0.03 0.01 50 1 0.14 -0.02 -0.01 -0.21 0.06 0.05 -0.23 0.04 0.02 51 6 0.01 -0.01 0.01 0.00 -0.01 -0.08 -0.03 0.01 -0.01 52 1 0.03 0.02 -0.04 -0.21 0.07 0.31 -0.06 0.01 0.07 53 6 0.01 0.01 -0.00 -0.00 -0.01 -0.07 -0.02 -0.00 -0.01 54 6 -0.00 0.00 -0.02 -0.03 0.01 0.11 0.00 -0.01 0.04 55 1 -0.05 0.01 0.09 0.12 -0.01 -0.29 0.06 -0.01 -0.14 56 1 -0.05 0.02 0.07 0.15 -0.05 -0.26 0.08 -0.04 -0.11 57 6 -0.01 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.01 58 1 -0.03 -0.02 -0.01 -0.02 -0.02 0.01 0.04 0.02 0.01 59 1 0.01 -0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.02 60 6 0.04 -0.02 0.00 -0.03 -0.02 -0.05 -0.06 0.01 -0.01 61 1 -0.17 0.06 0.03 0.24 0.06 -0.02 0.30 -0.04 -0.03 62 6 -0.01 0.00 -0.00 0.01 0.02 0.04 0.02 0.00 0.01 63 1 -0.00 -0.03 -0.00 0.01 0.01 0.04 -0.00 0.03 0.03 64 1 0.01 0.05 -0.01 -0.02 0.01 0.01 -0.03 -0.03 -0.02 65 6 -0.01 0.01 -0.01 0.01 -0.00 0.03 0.02 -0.01 0.01 66 1 -0.02 -0.00 -0.01 0.05 -0.04 0.02 0.03 0.02 0.02 67 1 0.01 0.01 0.01 -0.03 0.01 -0.04 0.01 -0.02 0.00 68 6 -0.01 0.00 -0.00 -0.00 0.01 0.04 0.01 0.02 0.01 69 1 0.03 -0.03 -0.01 -0.05 -0.08 -0.00 -0.02 -0.04 -0.01 70 1 -0.01 0.00 0.01 0.06 -0.05 -0.07 0.05 -0.06 -0.05 71 6 0.01 -0.00 0.02 -0.03 -0.00 -0.09 -0.05 0.00 -0.03 72 1 -0.06 0.01 -0.07 0.11 -0.03 0.33 0.23 -0.04 0.08 73 1 -0.15 -0.02 0.00 -0.05 -0.14 -0.01 0.15 0.03 -0.01 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 79 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 81 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 82 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 83 1 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 84 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 85 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 86 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 87 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 89 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 90 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 93 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 94 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 95 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 96 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 98 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 99 8 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 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 102 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 103 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 104 1 0.01 -0.01 -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 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 107 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 108 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 109 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 110 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 111 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 205 206 207 A A A Frequencies -- 1354.1854 1354.5810 1356.5787 Red. masses -- 1.3374 1.8908 1.3209 Frc consts -- 1.4450 2.0441 1.4323 IR Inten -- 1.3240 7.5304 0.0019 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 1 -0.01 0.02 -0.07 0.06 0.08 -0.12 -0.01 0.01 -0.01 3 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 3 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 0.02 -0.00 0.01 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 0.00 7 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 0.01 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 1 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 15 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 16 1 -0.21 0.03 -0.18 0.08 -0.01 0.07 0.00 -0.00 0.00 17 1 0.05 -0.01 0.02 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 18 6 -0.03 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.00 0.00 19 1 0.12 -0.16 0.14 -0.05 0.06 -0.06 -0.00 -0.00 -0.00 20 1 -0.00 -0.04 -0.01 0.01 0.00 0.01 -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 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 24 1 0.00 -0.00 -0.01 0.01 0.03 -0.02 -0.01 -0.02 0.01 25 1 0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.02 -0.01 26 6 -0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.01 -0.01 -0.03 0.04 -0.04 -0.00 -0.02 28 1 0.02 0.03 -0.06 0.04 0.09 -0.17 0.35 0.02 0.14 29 6 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.06 0.05 0.04 30 1 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.24 -0.17 -0.13 31 1 0.02 0.00 0.00 0.06 0.01 0.00 0.20 -0.15 -0.12 32 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 33 1 -0.01 -0.01 0.01 -0.03 -0.01 0.02 -0.01 -0.01 0.01 34 1 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.01 35 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.01 0.02 0.03 36 1 -0.01 0.03 -0.03 -0.03 0.07 -0.11 -0.07 -0.23 -0.27 37 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.08 0.01 0.03 38 1 0.00 -0.00 -0.01 0.00 -0.01 -0.03 -0.27 -0.02 -0.10 39 1 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.30 -0.02 -0.11 40 6 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.00 -0.00 0.00 41 1 0.01 -0.01 0.01 0.02 -0.02 0.05 0.00 -0.01 0.01 42 1 0.01 -0.01 0.02 0.02 -0.03 0.08 0.00 0.01 -0.03 43 6 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.02 -0.06 -0.07 44 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.07 0.20 0.25 45 1 -0.01 0.00 -0.01 -0.03 0.01 -0.03 0.06 0.17 0.21 46 6 -0.00 -0.01 0.01 -0.01 -0.02 0.02 0.03 -0.02 -0.02 47 1 0.02 0.03 -0.01 0.03 0.06 -0.02 -0.28 0.20 0.16 48 6 0.01 -0.01 -0.01 0.06 -0.02 -0.04 -0.00 0.00 0.00 49 1 -0.02 -0.00 0.00 -0.13 0.00 0.02 0.00 -0.00 0.00 50 1 -0.04 -0.00 -0.01 -0.17 0.00 -0.03 0.00 0.00 0.00 51 6 -0.02 0.01 0.02 -0.07 0.03 0.08 0.00 -0.00 -0.00 52 1 0.05 -0.03 -0.09 0.15 -0.10 -0.28 -0.00 -0.00 0.01 53 6 -0.02 0.00 0.02 -0.06 0.01 0.06 0.00 -0.00 -0.00 54 6 0.02 -0.01 -0.01 0.05 -0.02 -0.04 -0.00 0.00 0.00 55 1 -0.02 -0.00 0.03 -0.05 -0.01 0.08 0.00 0.00 -0.00 56 1 -0.01 -0.00 0.03 -0.01 -0.02 0.10 -0.00 0.00 -0.00 57 6 0.01 -0.00 -0.01 0.04 -0.01 -0.03 -0.00 0.00 -0.00 58 1 0.03 0.02 -0.00 0.09 0.06 -0.02 0.00 -0.00 0.00 59 1 -0.01 0.00 0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 60 6 -0.03 0.01 0.01 -0.10 0.04 0.04 0.00 -0.00 -0.00 61 1 0.09 -0.05 -0.01 0.36 -0.17 -0.05 -0.00 0.01 0.00 62 6 0.01 -0.01 -0.01 0.03 -0.02 -0.03 -0.00 -0.00 0.00 63 1 -0.01 0.01 0.01 -0.02 0.05 0.03 0.00 0.00 -0.00 64 1 -0.01 -0.02 -0.02 -0.04 -0.07 -0.08 0.00 0.00 -0.00 65 6 0.01 -0.01 -0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 66 1 -0.01 0.02 0.00 -0.02 0.06 0.02 -0.00 -0.00 -0.00 67 1 0.02 -0.01 0.02 0.07 -0.06 0.06 -0.00 -0.00 -0.00 68 6 0.01 0.01 -0.01 0.04 0.02 -0.03 -0.00 -0.00 0.00 69 1 0.01 -0.00 -0.01 0.03 -0.01 -0.03 0.00 -0.00 0.00 70 1 0.01 -0.01 -0.00 0.04 -0.03 -0.01 -0.00 0.00 0.00 71 6 -0.03 0.00 0.02 -0.10 0.02 0.07 0.00 -0.00 -0.00 72 1 0.11 -0.02 -0.09 0.41 -0.06 -0.27 -0.01 0.00 -0.00 73 1 -0.00 -0.05 -0.01 -0.07 -0.12 -0.04 -0.00 -0.01 -0.00 74 6 0.04 -0.11 -0.01 -0.02 0.05 0.00 -0.00 0.00 0.00 75 6 0.02 0.05 0.06 -0.01 -0.02 -0.02 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 79 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 81 1 -0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 82 1 -0.11 0.07 -0.02 0.05 -0.03 0.01 0.00 0.00 0.00 83 1 -0.22 0.63 -0.08 0.10 -0.27 0.03 0.00 -0.00 0.00 84 1 -0.24 -0.33 -0.34 0.10 0.14 0.15 0.00 0.00 0.00 85 1 -0.00 0.03 -0.01 0.00 -0.02 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 1 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 89 1 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 90 1 -0.00 0.01 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 93 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 94 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 95 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 96 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 98 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 99 8 -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 1 0.01 -0.00 0.00 0.01 -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 1 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 104 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 105 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 106 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 107 1 -0.00 0.01 0.01 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 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 110 1 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 111 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 208 209 210 A A A Frequencies -- 1356.8359 1359.8079 1369.9121 Red. masses -- 1.3196 1.2518 1.3468 Frc consts -- 1.4314 1.3637 1.4891 IR Inten -- 0.0024 11.0199 27.5051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 -0.06 -0.06 -0.02 -0.02 2 1 -0.00 0.00 -0.00 -0.11 -0.28 0.69 0.54 -0.13 0.07 3 8 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.01 0.01 4 3 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.04 0.00 -0.03 0.01 -0.01 0.02 6 6 -0.00 0.00 -0.00 0.02 -0.02 -0.00 0.01 -0.02 -0.03 7 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 11 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 13 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.07 0.01 14 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 17 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.03 0.02 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 19 1 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 0.03 -0.02 20 1 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.02 -0.02 21 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 23 6 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.00 0.00 24 1 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.01 25 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.02 0.02 26 6 -0.00 -0.00 -0.00 -0.01 0.02 0.06 0.02 0.02 0.01 27 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 28 1 0.01 -0.00 0.01 0.01 0.04 -0.05 -0.04 -0.04 0.07 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 30 1 0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.01 31 1 0.00 -0.00 -0.00 -0.04 0.05 0.04 -0.02 0.01 0.01 32 6 0.00 -0.00 0.00 0.01 0.01 -0.03 -0.00 -0.01 -0.00 33 1 -0.00 0.00 -0.00 0.01 -0.02 0.03 0.01 -0.01 0.01 34 1 0.00 0.00 0.00 -0.09 -0.00 0.04 -0.01 0.01 -0.00 35 6 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.01 0.01 0.01 36 1 -0.00 -0.00 -0.00 -0.04 -0.02 -0.13 0.00 -0.05 -0.00 37 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.00 -0.01 38 1 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.06 0.01 0.03 39 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.03 0.00 0.01 40 6 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.01 -0.01 -0.00 41 1 -0.00 0.00 -0.00 0.03 -0.00 0.08 -0.00 0.01 0.01 42 1 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.01 0.01 -0.02 43 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 44 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.03 0.03 45 1 0.00 0.00 0.00 0.01 0.07 0.08 0.03 0.05 0.07 46 6 0.00 -0.00 -0.00 -0.02 -0.01 0.04 0.01 -0.00 0.01 47 1 -0.01 0.00 0.00 0.11 0.03 -0.06 0.01 0.01 0.00 48 6 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.01 0.01 49 1 -0.01 0.00 0.01 -0.07 0.01 0.02 -0.07 0.00 -0.02 50 1 0.02 -0.01 -0.00 -0.10 0.01 0.00 -0.01 0.03 0.02 51 6 -0.00 -0.03 0.02 0.00 -0.01 -0.00 -0.01 0.03 -0.01 52 1 0.03 0.30 -0.21 -0.03 0.06 0.03 -0.01 -0.08 0.05 53 6 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.04 -0.03 54 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 55 1 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 56 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.00 0.02 -0.00 57 6 0.05 -0.01 0.07 0.00 0.00 -0.01 -0.00 -0.01 0.02 58 1 -0.15 0.03 -0.24 0.03 -0.00 0.03 -0.06 0.01 -0.08 59 1 -0.18 0.03 -0.27 0.01 0.00 0.02 -0.00 -0.01 0.01 60 6 0.02 0.03 0.01 -0.02 -0.00 0.00 0.03 -0.00 -0.02 61 1 -0.24 -0.28 -0.10 0.07 0.01 0.01 -0.07 0.05 -0.00 62 6 0.01 0.07 -0.05 0.00 0.00 0.00 -0.00 -0.03 0.02 63 1 -0.03 -0.27 0.19 -0.00 0.01 0.00 0.00 0.03 -0.01 64 1 -0.02 -0.23 0.16 -0.01 -0.02 0.01 0.01 0.16 -0.11 65 6 -0.06 -0.07 -0.02 -0.01 -0.01 -0.00 0.00 -0.03 0.00 66 1 0.20 0.24 0.09 0.02 0.03 0.01 0.03 0.02 0.02 67 1 0.17 0.20 0.07 0.02 0.02 0.01 0.06 0.05 0.02 68 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 69 1 -0.02 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.00 70 1 0.01 -0.01 -0.01 0.02 -0.05 -0.02 0.02 0.03 -0.03 71 6 -0.02 0.00 -0.03 -0.01 -0.00 -0.00 -0.04 0.02 -0.01 72 1 0.20 -0.03 0.31 0.06 -0.01 0.00 0.15 -0.01 0.02 73 1 -0.00 -0.00 -0.00 0.40 0.36 0.03 -0.34 0.18 0.05 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 0.01 0.00 -0.00 78 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 79 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 80 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.03 82 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 83 1 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.03 0.00 84 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 85 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 86 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 87 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 88 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 89 1 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 90 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 94 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 95 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 96 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 97 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 98 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 99 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 100 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.00 101 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.26 -0.12 0.16 102 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.03 0.01 103 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.21 0.23 0.05 104 1 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.13 0.13 0.08 105 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.02 106 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.06 107 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.08 0.12 0.16 108 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.02 109 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.05 110 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.13 0.03 0.13 111 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.11 -0.04 0.09 211 212 213 A A A Frequencies -- 1371.0492 1375.1966 1380.9513 Red. masses -- 1.3308 1.3023 1.3230 Frc consts -- 1.4739 1.4511 1.4865 IR Inten -- 12.8231 4.2335 2.8086 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 0.01 0.00 0.00 2 1 0.38 -0.10 0.05 -0.08 0.03 -0.01 -0.06 0.02 0.01 3 8 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 3 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.00 -0.00 0.03 -0.02 -0.04 0.00 -0.00 -0.00 8 8 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.04 9 6 0.00 0.01 -0.00 0.03 0.07 -0.00 0.00 0.00 0.00 10 1 -0.04 -0.03 0.01 -0.30 -0.27 0.08 -0.01 -0.01 0.00 11 1 -0.04 -0.03 0.01 -0.29 -0.24 0.12 -0.01 -0.01 0.01 12 6 -0.00 -0.01 0.00 -0.04 -0.08 0.01 -0.00 -0.01 0.00 13 1 0.00 0.06 0.01 0.04 0.59 0.10 0.00 0.04 0.01 14 1 -0.00 0.01 0.01 -0.02 0.27 0.08 -0.00 0.02 0.01 15 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.05 0.03 -0.06 16 1 -0.01 0.01 0.02 -0.00 -0.00 -0.00 0.19 0.07 0.25 17 1 0.05 0.03 0.06 -0.02 -0.00 -0.02 0.32 0.01 0.43 18 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.04 -0.03 0.06 19 1 -0.02 0.03 -0.02 0.03 -0.04 0.03 -0.25 0.37 -0.26 20 1 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.14 0.25 -0.20 21 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 1 0.00 -0.01 0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.01 26 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 28 1 -0.05 -0.03 0.05 0.01 0.01 -0.02 0.02 0.02 -0.04 29 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 30 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 31 1 -0.04 0.03 0.02 0.01 -0.01 -0.01 0.03 -0.02 -0.02 32 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 34 1 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.01 -0.00 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 37 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 39 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 40 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 43 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 44 1 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 45 1 0.02 0.05 0.06 -0.01 -0.01 -0.02 -0.01 -0.03 -0.04 46 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 47 1 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 48 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 49 1 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 50 1 -0.01 0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 51 6 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 52 1 -0.01 -0.06 0.04 0.01 0.01 -0.02 0.01 -0.00 -0.02 53 6 -0.01 0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 54 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 55 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.02 56 1 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 57 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 58 1 -0.05 0.01 -0.06 0.01 -0.00 0.01 0.01 -0.01 0.01 59 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 60 6 0.02 -0.00 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.01 61 1 -0.05 0.04 -0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 62 6 -0.00 -0.02 0.02 0.00 0.01 -0.00 0.00 0.01 -0.01 63 1 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.02 64 1 0.01 0.12 -0.08 -0.00 -0.03 0.02 -0.01 -0.06 0.04 65 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 66 1 0.02 0.02 0.02 -0.01 -0.00 -0.00 -0.02 -0.02 -0.01 67 1 0.05 0.04 0.01 -0.02 -0.02 -0.01 -0.04 -0.05 -0.01 68 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 69 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 70 1 0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 71 6 -0.03 0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 72 1 0.11 -0.00 0.01 -0.02 -0.00 0.00 -0.04 -0.00 0.02 73 1 -0.24 0.13 0.03 0.03 -0.03 -0.01 0.00 -0.01 -0.00 74 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.06 0.04 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.01 -0.02 76 6 -0.00 -0.00 0.00 -0.00 -0.04 0.01 0.00 -0.00 -0.00 77 6 0.01 0.01 -0.00 0.06 0.05 -0.02 0.00 0.00 -0.00 78 1 -0.00 0.00 0.00 -0.04 0.03 0.02 -0.00 -0.00 0.01 79 1 -0.02 0.01 0.01 -0.12 0.12 0.06 -0.01 0.01 0.00 80 1 -0.01 0.00 0.01 -0.12 0.03 0.05 0.00 -0.00 0.01 81 1 -0.04 -0.02 0.03 -0.28 -0.11 0.22 -0.01 -0.01 0.01 82 1 0.00 0.02 -0.00 0.00 -0.01 0.00 0.03 0.13 0.01 83 1 -0.03 0.06 -0.01 0.01 -0.03 0.00 -0.12 0.30 -0.04 84 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.07 0.08 85 1 0.01 0.02 0.00 -0.00 -0.01 0.00 0.05 0.13 0.03 86 6 -0.00 0.00 -0.01 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 -0.01 0.00 88 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.01 89 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.03 -0.00 90 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 91 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 92 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 93 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 94 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 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 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 97 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 98 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 99 8 0.01 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 100 6 0.05 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 101 1 -0.33 0.15 -0.20 0.01 0.00 0.01 0.03 -0.01 0.02 102 6 -0.06 0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 103 1 0.29 -0.32 -0.07 -0.02 0.02 0.00 -0.01 0.01 0.00 104 1 0.17 -0.18 -0.10 -0.01 0.01 0.01 -0.01 0.01 0.01 105 6 -0.04 0.04 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 106 1 0.00 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.11 -0.16 -0.20 -0.00 0.01 0.02 -0.01 0.01 0.01 108 6 0.04 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 109 1 -0.02 -0.03 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 110 1 -0.17 -0.05 -0.17 0.01 0.00 0.01 0.01 0.00 0.01 111 1 -0.15 0.05 -0.11 0.00 -0.00 0.01 0.02 -0.00 0.01 214 215 216 A A A Frequencies -- 1384.1039 1384.5425 1385.5790 Red. masses -- 1.5390 1.5422 1.5240 Frc consts -- 1.7371 1.7418 1.7238 IR Inten -- 0.7694 0.1736 1.5877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 2 1 0.08 -0.02 0.04 0.07 0.02 -0.02 0.11 0.05 -0.11 3 8 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 3 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 8 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 -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 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.01 -0.01 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 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.02 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 17 1 -0.02 0.01 -0.03 0.01 0.00 0.02 0.01 0.00 0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 0.01 -0.02 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 20 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.03 0.01 24 1 0.03 0.03 -0.04 0.02 -0.03 -0.01 -0.04 0.13 0.02 25 1 -0.00 -0.10 -0.02 -0.00 -0.04 -0.01 0.00 0.07 0.05 26 6 -0.02 0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.03 27 6 0.02 -0.04 0.02 0.00 -0.02 0.00 0.01 0.06 -0.00 28 1 0.13 0.05 -0.12 0.02 0.02 -0.07 -0.04 -0.05 0.20 29 6 -0.10 0.06 0.05 -0.03 0.02 0.02 0.04 -0.05 -0.03 30 1 0.22 -0.14 -0.14 0.06 -0.05 -0.03 -0.11 0.14 0.05 31 1 0.36 -0.26 -0.17 0.10 -0.09 -0.07 -0.15 0.16 0.14 32 6 -0.01 -0.02 0.02 0.00 -0.00 0.00 -0.01 -0.00 0.00 33 1 0.10 0.01 0.01 0.03 0.01 0.00 -0.04 -0.02 0.02 34 1 0.09 -0.03 -0.04 0.00 -0.03 0.01 0.06 0.05 -0.05 35 6 0.05 0.05 -0.05 0.01 0.01 -0.02 -0.00 0.00 0.02 36 1 0.11 -0.27 0.18 0.02 -0.07 0.03 0.01 0.10 0.05 37 6 -0.12 -0.01 -0.03 -0.01 -0.00 0.01 -0.04 -0.00 -0.03 38 1 0.45 0.01 0.15 0.03 -0.01 0.00 0.16 0.04 0.09 39 1 0.27 0.04 0.08 0.02 0.01 -0.01 0.09 -0.02 0.08 40 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 41 1 0.03 -0.01 0.10 0.00 -0.02 0.02 0.01 0.05 0.00 42 1 0.02 0.03 -0.03 -0.01 0.01 -0.02 0.06 -0.01 0.07 43 6 -0.02 0.02 -0.01 0.00 0.02 0.02 -0.02 -0.07 -0.09 44 1 -0.00 -0.05 0.04 -0.02 -0.06 -0.05 0.06 0.18 0.21 45 1 0.05 -0.01 -0.01 -0.01 -0.08 -0.09 0.07 0.27 0.34 46 6 0.02 -0.03 0.03 0.00 0.00 -0.01 0.00 -0.02 0.05 47 1 0.14 0.09 -0.07 -0.01 -0.05 0.00 0.07 0.23 -0.03 48 6 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 49 1 -0.04 0.01 -0.01 0.07 -0.00 0.08 -0.03 0.01 0.02 50 1 -0.00 -0.01 -0.01 0.05 0.07 0.04 0.07 0.01 0.00 51 6 -0.02 -0.00 0.01 0.09 -0.02 -0.03 0.02 -0.02 0.00 52 1 0.01 -0.05 -0.03 -0.12 0.21 0.30 -0.03 -0.01 0.10 53 6 0.00 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.01 -0.02 54 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.01 55 1 -0.00 0.00 0.04 0.03 -0.01 0.00 0.00 -0.01 0.09 56 1 0.01 -0.02 -0.00 -0.05 -0.01 0.12 -0.01 -0.04 0.05 57 6 0.01 0.00 -0.00 -0.08 0.00 -0.09 -0.03 0.01 -0.06 58 1 -0.01 -0.01 -0.02 0.25 -0.02 0.39 0.13 -0.05 0.22 59 1 -0.02 0.01 0.01 0.17 -0.03 0.21 0.07 -0.01 0.15 60 6 -0.01 -0.01 0.01 0.00 0.02 0.04 -0.03 0.00 0.04 61 1 0.02 -0.03 -0.00 0.12 -0.03 0.02 0.14 -0.13 -0.01 62 6 0.00 0.03 -0.01 -0.00 -0.02 -0.02 0.01 0.06 -0.05 63 1 0.00 -0.07 0.04 -0.04 0.04 0.03 -0.03 -0.16 0.12 64 1 -0.02 -0.10 0.07 0.05 0.05 0.02 -0.02 -0.25 0.18 65 6 0.02 0.03 0.01 -0.09 -0.08 -0.03 -0.00 0.02 -0.00 66 1 -0.04 -0.06 -0.02 0.20 0.19 0.07 0.01 -0.05 -0.03 67 1 -0.09 -0.11 -0.03 0.31 0.36 0.15 -0.02 -0.05 0.02 68 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 69 1 -0.02 -0.02 -0.00 0.04 0.03 0.00 0.00 -0.08 -0.03 70 1 -0.00 -0.03 0.01 -0.04 0.13 0.02 -0.02 -0.01 0.03 71 6 0.01 -0.02 -0.01 -0.01 0.04 0.03 0.02 -0.03 -0.00 72 1 -0.08 -0.01 0.06 0.16 0.01 -0.02 -0.08 -0.02 0.10 73 1 0.01 0.04 0.01 0.01 -0.03 -0.00 -0.05 -0.04 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 79 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 80 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 81 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 82 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 83 1 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 84 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.00 -0.01 -0.00 0.00 0.01 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 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 90 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 91 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 92 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 93 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 94 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 95 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 96 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 97 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 98 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 99 8 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 1 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 102 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 103 1 0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 104 1 0.01 -0.01 -0.01 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 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 107 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 108 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 109 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 110 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 111 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 217 218 219 A A A Frequencies -- 1387.1041 1388.6874 1389.4742 Red. masses -- 1.4792 1.2262 1.2290 Frc consts -- 1.6769 1.3932 1.3980 IR Inten -- 12.0296 5.6761 4.0156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 1 0.34 -0.09 0.06 0.01 -0.00 -0.00 0.02 -0.01 0.00 3 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 3 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 0.01 0.01 -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 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.05 -0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 17 1 -0.04 0.02 -0.05 -0.02 0.00 -0.02 -0.01 0.00 -0.01 18 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.03 -0.04 0.03 0.01 -0.02 0.01 0.01 -0.01 0.01 20 1 0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 21 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.03 -0.08 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 0.02 0.02 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 -0.03 0.02 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.01 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 0.00 -0.03 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 -0.05 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 35 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.04 0.00 -0.11 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 6 0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.22 -0.03 -0.10 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 39 1 -0.14 0.01 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 6 -0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 -0.03 -0.03 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 42 1 -0.06 0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 6 0.02 0.04 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 -0.04 -0.11 -0.16 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.07 -0.18 -0.22 -0.00 0.00 0.00 -0.00 -0.00 -0.00 46 6 -0.01 0.02 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 47 1 -0.08 -0.17 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 48 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 -0.11 0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 50 1 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 51 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.02 -0.11 0.08 -0.00 -0.00 0.00 -0.00 -0.01 0.00 53 6 -0.01 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 1 -0.03 -0.00 0.14 -0.00 0.00 0.01 -0.00 -0.00 0.01 56 1 -0.01 -0.03 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 57 6 -0.02 0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 58 1 0.07 -0.06 0.14 0.00 -0.00 0.00 0.00 -0.00 0.01 59 1 0.04 -0.00 0.16 0.00 -0.00 0.00 0.00 -0.00 0.01 60 6 -0.02 -0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 61 1 0.08 -0.12 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 62 6 0.01 0.09 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 63 1 -0.02 -0.23 0.17 -0.00 -0.01 0.01 -0.00 -0.01 0.01 64 1 -0.03 -0.30 0.21 -0.00 -0.01 0.01 -0.00 -0.01 0.01 65 6 0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.04 -0.12 -0.05 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 67 1 -0.12 -0.18 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 68 6 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 69 1 -0.04 -0.08 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 70 1 -0.01 -0.05 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 71 6 0.01 -0.04 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 -0.12 -0.03 0.19 -0.01 -0.00 0.01 -0.00 -0.00 0.01 73 1 -0.10 0.12 0.03 -0.01 0.00 0.00 -0.01 0.01 0.00 74 6 -0.00 0.00 -0.01 -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 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 79 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 81 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 82 1 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 83 1 0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 -0.02 -0.01 84 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 85 1 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 86 6 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.01 87 6 0.00 0.01 0.00 0.02 -0.10 0.01 0.00 -0.04 0.01 88 1 -0.00 -0.02 -0.00 0.03 0.42 0.13 0.05 0.17 0.02 89 1 0.01 -0.02 -0.00 -0.22 0.36 -0.01 -0.10 0.15 -0.03 90 1 -0.01 -0.02 0.01 0.01 0.38 -0.20 0.02 0.15 -0.06 91 6 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.10 -0.05 0.01 92 1 -0.01 -0.01 0.01 0.03 0.07 -0.01 0.33 0.26 -0.21 93 1 -0.02 -0.01 -0.01 0.03 0.05 -0.00 0.34 0.28 0.13 94 1 -0.02 -0.00 -0.01 0.07 0.00 0.02 0.45 0.02 -0.03 95 6 0.00 -0.00 0.00 0.04 -0.03 -0.07 -0.03 0.02 0.06 96 1 -0.01 -0.00 -0.00 -0.14 -0.03 0.34 0.13 0.02 -0.24 97 1 -0.00 0.01 0.00 -0.04 0.20 0.29 0.02 -0.15 -0.25 98 1 -0.00 -0.00 0.00 -0.26 0.19 0.19 0.23 -0.09 -0.16 99 8 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 1 -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 1 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 104 1 0.01 -0.01 -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 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 107 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 108 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 109 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 110 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 111 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 220 221 222 A A A Frequencies -- 1392.8701 1395.9534 1401.8153 Red. masses -- 1.5035 1.5144 1.3899 Frc consts -- 1.7186 1.7387 1.6092 IR Inten -- 1.5134 0.7228 15.4707 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 2 1 0.01 0.00 -0.07 -0.12 0.01 -0.06 0.05 -0.02 0.05 3 8 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 4 3 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 8 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 6 6 -0.01 0.00 0.00 0.02 -0.00 -0.01 -0.00 -0.00 0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 16 1 0.02 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.02 17 1 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.02 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 19 1 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.03 -0.03 0.03 20 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.03 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 0.08 -0.01 0.00 0.02 -0.00 0.01 -0.01 -0.01 24 1 -0.03 -0.30 0.07 -0.02 -0.08 0.02 -0.03 0.03 0.00 25 1 0.02 -0.26 0.08 0.01 -0.06 0.03 0.01 0.06 0.01 26 6 -0.02 -0.06 0.06 -0.01 -0.02 0.02 0.00 0.02 0.02 27 6 0.01 0.01 -0.05 -0.00 0.00 -0.01 -0.02 -0.01 0.03 28 1 -0.06 -0.15 0.23 -0.00 -0.03 0.07 0.08 0.07 -0.09 29 6 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.02 0.01 -0.00 30 1 -0.00 -0.06 0.01 -0.02 0.01 0.01 -0.07 0.09 0.05 31 1 -0.08 -0.03 -0.04 -0.03 0.01 -0.00 0.04 0.00 -0.00 32 6 0.07 0.04 -0.06 0.02 0.01 -0.02 0.01 0.00 0.00 33 1 -0.17 -0.17 0.25 -0.06 -0.06 0.08 0.05 0.04 -0.05 34 1 -0.19 -0.20 0.16 -0.06 -0.07 0.05 -0.07 -0.05 0.06 35 6 -0.02 0.04 -0.00 -0.01 0.01 -0.01 -0.01 -0.03 -0.05 36 1 0.00 -0.25 0.12 0.01 -0.05 0.07 0.04 0.11 0.18 37 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.02 38 1 -0.01 0.05 0.06 -0.00 0.03 0.03 -0.03 0.01 0.03 39 1 -0.01 -0.02 0.04 0.01 -0.01 0.03 0.02 -0.00 0.06 40 6 -0.02 0.04 -0.09 -0.01 0.01 -0.03 -0.01 -0.00 -0.00 41 1 0.07 -0.16 0.24 0.02 -0.07 0.08 0.01 -0.03 0.06 42 1 0.01 -0.15 0.31 -0.00 -0.05 0.11 -0.01 0.01 -0.04 43 6 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 44 1 0.01 -0.06 0.02 0.01 0.01 0.04 0.02 0.10 0.11 45 1 0.09 -0.01 0.03 0.03 0.01 0.03 -0.02 -0.02 -0.04 46 6 0.01 0.03 0.01 0.01 0.01 0.00 0.04 0.00 -0.03 47 1 -0.03 -0.23 0.08 -0.03 -0.06 0.04 -0.15 0.02 0.10 48 6 -0.03 0.00 0.00 0.11 -0.01 -0.01 -0.01 0.00 0.00 49 1 0.10 -0.02 -0.03 -0.35 0.05 0.11 0.01 -0.00 -0.01 50 1 0.10 -0.02 -0.01 -0.30 0.11 0.04 0.03 -0.01 -0.00 51 6 0.00 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0.10 0.01 -0.01 -0.00 70 1 0.04 -0.08 -0.04 -0.11 0.21 0.13 0.00 -0.00 -0.01 71 6 -0.02 -0.01 0.01 0.04 0.01 -0.03 0.00 0.00 -0.00 72 1 0.07 -0.02 -0.04 -0.20 0.05 0.16 -0.01 0.00 -0.01 73 1 -0.02 -0.02 -0.00 -0.10 -0.03 -0.00 0.03 0.02 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 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 79 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 80 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 81 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 83 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 84 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 85 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 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 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 89 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 90 1 0.00 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 93 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 94 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 95 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 96 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 97 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 98 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 99 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.01 100 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.04 -0.04 101 1 0.03 -0.01 0.02 0.02 -0.01 0.01 0.42 -0.21 0.21 102 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.07 0.06 0.01 103 1 0.03 -0.03 0.00 0.02 -0.02 -0.00 0.33 -0.32 -0.01 104 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.28 -0.18 -0.11 105 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 106 1 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.12 -0.06 -0.07 107 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 108 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 109 1 0.01 -0.00 0.00 0.01 -0.00 0.00 0.14 -0.01 0.04 110 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 0.01 111 1 0.03 -0.01 0.02 0.02 -0.01 0.01 0.32 -0.10 0.15 223 224 225 A A A Frequencies -- 1402.9009 1403.3343 1404.5934 Red. masses -- 1.5628 1.5247 1.5584 Frc consts -- 1.8122 1.7691 1.8115 IR Inten -- 2.6241 1.3458 1.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 2 1 0.19 0.01 -0.04 0.17 -0.04 0.05 0.22 0.01 -0.03 3 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 3 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 6 6 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 7 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 8 -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 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 11 1 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 14 1 -0.00 0.01 -0.00 0.00 -0.01 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 1 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 17 1 -0.00 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 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 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.01 0.01 24 1 0.02 -0.01 -0.00 -0.03 -0.02 0.01 0.00 -0.18 0.03 25 1 -0.01 -0.06 0.00 0.02 0.10 0.01 -0.01 0.10 -0.03 26 6 0.00 -0.01 -0.02 0.01 0.02 0.04 0.04 -0.01 0.01 27 6 0.03 0.01 -0.02 -0.06 -0.02 0.04 -0.07 -0.00 -0.05 28 1 -0.11 -0.06 0.05 0.18 0.11 -0.09 0.28 -0.02 0.17 29 6 -0.02 -0.01 -0.00 0.04 0.01 -0.00 -0.00 0.03 0.01 30 1 0.03 -0.07 -0.02 -0.10 0.15 0.07 0.18 -0.07 -0.09 31 1 -0.04 -0.01 -0.00 0.06 0.01 -0.00 0.00 0.05 0.03 32 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.04 0.00 0.01 33 1 -0.06 -0.04 0.05 0.08 0.05 -0.06 0.08 0.07 -0.06 34 1 0.04 0.04 -0.04 -0.15 -0.13 0.12 0.04 0.03 -0.05 35 6 0.01 0.03 0.04 -0.03 -0.05 -0.08 0.02 -0.06 0.02 36 1 -0.04 -0.11 -0.14 0.08 0.20 0.33 -0.00 0.21 -0.09 37 6 0.01 -0.00 -0.01 -0.02 0.01 0.03 -0.02 -0.00 -0.02 38 1 0.02 -0.01 -0.02 -0.06 0.03 0.05 -0.04 -0.02 -0.04 39 1 -0.05 0.00 -0.06 0.07 -0.01 0.12 0.24 0.02 0.06 40 6 0.01 0.00 0.01 -0.03 -0.00 -0.03 -0.01 -0.01 -0.02 41 1 -0.01 0.02 -0.07 0.03 -0.08 0.19 -0.02 0.03 -0.04 42 1 -0.02 -0.00 0.00 0.02 -0.01 0.01 0.04 -0.07 0.14 43 6 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.03 -0.02 0.01 44 1 -0.03 -0.08 -0.10 0.05 0.18 0.22 0.04 -0.04 0.07 45 1 0.01 0.01 0.02 -0.01 -0.04 -0.06 0.05 -0.05 -0.00 46 6 -0.03 -0.01 0.02 0.08 0.02 -0.04 -0.03 0.07 0.02 47 1 0.09 0.01 -0.07 -0.26 -0.05 0.20 0.14 -0.26 -0.05 48 6 -0.04 0.01 -0.01 -0.02 0.00 -0.00 0.03 0.01 0.02 49 1 -0.05 0.00 0.02 0.01 -0.00 -0.01 -0.17 0.04 0.00 50 1 0.29 -0.06 -0.03 0.12 -0.03 -0.02 -0.04 -0.02 0.01 51 6 -0.01 -0.06 0.09 -0.01 -0.02 0.04 0.01 -0.07 -0.02 52 1 0.11 0.26 -0.32 0.05 0.07 -0.13 -0.09 0.23 0.04 53 6 0.03 0.03 -0.02 0.02 0.01 -0.01 -0.02 0.01 -0.03 54 6 0.00 -0.00 0.03 -0.00 -0.00 0.01 0.00 -0.02 0.02 55 1 -0.03 -0.00 0.04 0.00 -0.00 0.01 0.05 -0.02 -0.12 56 1 0.12 -0.03 -0.21 0.05 -0.02 -0.09 0.00 0.02 0.00 57 6 0.03 0.03 -0.02 0.01 0.01 -0.01 0.02 -0.00 0.03 58 1 0.07 0.07 -0.01 0.03 0.03 -0.01 0.02 -0.01 0.04 59 1 0.09 0.02 -0.06 0.04 0.01 -0.01 -0.14 0.02 -0.21 60 6 -0.09 -0.04 -0.02 -0.03 -0.02 -0.01 -0.01 0.06 0.01 61 1 0.37 0.18 0.05 0.14 0.07 0.02 0.01 -0.21 -0.09 62 6 0.00 -0.02 0.04 0.00 -0.00 0.01 -0.01 -0.03 -0.02 63 1 0.02 0.26 -0.13 0.01 0.09 -0.04 0.02 0.05 -0.12 64 1 0.00 -0.03 0.06 -0.00 -0.01 0.02 -0.02 -0.05 -0.03 65 6 -0.04 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.03 -0.01 66 1 0.16 0.24 0.07 0.07 0.09 0.03 -0.14 -0.06 -0.04 67 1 -0.05 -0.01 -0.02 -0.01 -0.01 -0.00 -0.02 0.05 -0.03 68 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 69 1 0.03 0.05 0.04 0.01 0.02 0.01 0.06 -0.12 -0.05 70 1 -0.02 0.07 -0.03 0.00 0.01 -0.02 -0.06 0.11 0.06 71 6 0.07 0.01 -0.04 0.02 0.00 -0.02 0.05 -0.01 0.07 72 1 -0.19 0.04 0.11 -0.05 0.01 0.05 -0.19 0.03 -0.26 73 1 -0.01 0.01 0.01 0.04 0.04 0.01 0.05 -0.01 -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 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 79 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 80 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 81 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 82 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 83 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 84 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 85 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 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 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 90 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 91 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 92 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 93 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 94 1 0.01 0.00 -0.00 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 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 98 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 99 8 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 100 6 -0.01 0.01 -0.00 0.05 -0.02 0.02 -0.00 0.00 -0.00 101 1 0.06 -0.03 0.03 -0.23 0.12 -0.11 0.02 -0.01 0.01 102 6 -0.01 0.01 0.00 0.04 -0.03 -0.01 -0.00 0.00 0.00 103 1 0.04 -0.04 -0.00 -0.17 0.16 -0.00 0.01 -0.01 0.00 104 1 0.04 -0.02 -0.01 -0.15 0.09 0.05 0.01 -0.01 -0.00 105 6 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 106 1 0.02 -0.01 -0.01 -0.06 0.03 0.03 0.00 -0.00 -0.00 107 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 108 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 109 1 0.02 -0.00 0.01 -0.07 0.00 -0.02 0.01 -0.00 0.00 110 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 111 1 0.04 -0.01 0.02 -0.17 0.05 -0.08 0.01 -0.00 0.01 226 227 228 A A A Frequencies -- 1404.7573 1409.7523 1413.2572 Red. masses -- 1.5487 1.3498 1.3409 Frc consts -- 1.8006 1.5805 1.5779 IR Inten -- 1.6878 10.7744 5.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 1 -0.19 -0.01 -0.00 -0.05 -0.01 0.01 0.07 -0.00 -0.02 3 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 3 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 0.00 0.00 0.04 -0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.03 9 6 -0.00 -0.00 0.00 -0.07 -0.09 0.02 0.00 0.00 -0.00 10 1 0.01 0.01 -0.00 0.36 0.39 -0.06 -0.02 0.00 0.02 11 1 0.01 0.01 -0.00 0.30 0.35 -0.15 -0.01 0.01 -0.01 12 6 0.00 -0.00 -0.00 -0.02 -0.11 -0.01 0.00 0.01 -0.00 13 1 -0.00 0.01 0.00 0.05 0.47 0.06 -0.01 -0.04 -0.00 14 1 0.00 0.00 0.00 0.00 0.39 0.05 0.00 -0.03 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 0.01 -0.09 16 1 0.01 -0.00 -0.00 0.01 0.00 0.01 0.33 0.04 0.32 17 1 -0.00 -0.01 -0.00 0.01 -0.00 0.01 0.29 -0.06 0.37 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.06 -0.08 19 1 0.00 -0.01 0.00 0.02 -0.02 0.02 0.27 -0.32 0.27 20 1 0.00 -0.00 0.00 0.01 -0.01 0.02 0.18 -0.29 0.29 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.00 -0.15 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.01 0.11 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 27 6 -0.07 0.00 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.28 -0.01 0.16 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.18 -0.07 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 31 1 0.01 0.05 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 -0.04 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.11 0.08 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.08 0.02 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 35 6 0.02 -0.06 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 0.21 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 -0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 39 1 0.24 0.02 0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 40 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 -0.02 0.03 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.03 -0.07 0.14 -0.00 0.00 -0.00 0.00 0.00 -0.01 43 6 0.02 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.04 -0.04 0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 45 1 0.05 -0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 46 6 -0.03 0.07 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.16 -0.23 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 48 6 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 0.18 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 50 1 0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 51 6 -0.01 0.07 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 52 1 0.10 -0.22 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.00 53 6 0.02 -0.00 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 6 -0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 55 1 -0.05 0.02 0.13 0.01 -0.00 -0.01 -0.01 0.00 0.01 56 1 0.00 -0.04 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 57 6 -0.02 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.01 0.02 -0.04 0.00 -0.00 0.01 -0.00 -0.00 -0.00 59 1 0.15 -0.02 0.21 -0.01 0.00 -0.01 0.00 -0.00 0.01 60 6 0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 61 1 0.01 0.22 0.10 -0.00 -0.02 -0.01 -0.00 0.01 0.01 62 6 0.01 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 1 -0.02 -0.04 0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 64 1 0.02 0.05 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 65 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 66 1 0.15 0.07 0.05 -0.01 -0.01 -0.00 0.00 0.00 0.00 67 1 0.02 -0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 68 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 69 1 -0.06 0.12 0.05 0.00 -0.01 -0.01 -0.01 0.01 0.00 70 1 0.05 -0.10 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 71 6 -0.04 0.01 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 72 1 0.18 -0.03 0.27 -0.00 -0.00 -0.01 -0.00 0.00 0.01 73 1 -0.07 0.01 0.00 -0.02 0.01 0.00 0.04 -0.01 -0.00 74 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 75 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 76 6 0.00 -0.00 -0.00 0.03 -0.02 -0.01 -0.00 0.00 0.00 77 6 -0.00 0.00 0.00 -0.02 0.01 0.03 0.00 -0.00 -0.00 78 1 -0.00 0.00 -0.00 0.00 0.12 -0.01 0.01 -0.00 -0.01 79 1 0.00 0.00 0.00 0.01 0.10 0.03 0.01 -0.00 0.00 80 1 0.00 0.00 -0.00 0.06 0.11 -0.10 -0.01 0.00 -0.00 81 1 0.00 0.00 0.00 -0.01 0.03 0.02 0.01 0.01 0.00 82 1 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.14 -0.08 0.02 83 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.06 0.05 84 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.05 -0.05 0.03 85 1 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 0.01 0.15 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 -0.01 0.00 88 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.00 89 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 90 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 91 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 92 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 93 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 94 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00 95 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 96 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 97 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 99 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 100 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 101 1 0.04 -0.02 0.02 -0.02 0.02 -0.00 -0.03 0.02 -0.01 102 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 103 1 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.00 104 1 0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.04 0.02 0.01 105 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 106 1 0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.01 107 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -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 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 110 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 111 1 0.03 -0.01 0.01 -0.04 0.01 -0.02 -0.02 0.01 -0.01 229 230 231 A A A Frequencies -- 1416.4616 1428.8535 1455.7127 Red. masses -- 1.2249 1.2411 1.0456 Frc consts -- 1.4480 1.4929 1.3055 IR Inten -- 0.0236 3.7420 0.1344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.01 -0.00 -0.00 -0.00 2 1 0.00 -0.01 0.00 0.62 0.20 -0.09 0.00 0.00 0.00 3 8 -0.00 -0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 4 3 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 8 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.03 0.04 0.05 -0.00 0.00 0.00 7 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 8 -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 1 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 11 1 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 0.00 0.03 0.03 -0.01 0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 0.05 -0.01 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 16 1 -0.02 -0.00 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 0.00 17 1 -0.03 0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 18 6 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 19 1 -0.02 0.02 -0.02 -0.03 0.04 -0.03 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 -0.01 0.02 -0.02 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 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 31 1 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 32 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 34 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 35 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 37 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 -0.01 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 43 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 45 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 46 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 47 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 48 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 49 1 -0.00 0.00 -0.00 0.02 -0.01 0.04 -0.00 0.00 -0.02 50 1 0.01 -0.00 -0.00 -0.10 0.03 0.01 -0.00 -0.02 -0.00 51 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 52 1 0.00 0.00 -0.00 0.00 -0.05 0.01 -0.00 -0.00 0.00 53 6 0.00 0.00 -0.00 0.03 -0.03 0.05 0.00 0.00 0.00 54 6 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 55 1 0.00 -0.00 -0.00 -0.04 0.02 0.03 -0.00 0.00 -0.00 56 1 0.00 -0.00 -0.00 -0.02 0.02 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 1 0.00 0.00 0.00 -0.04 -0.01 -0.04 0.00 0.00 -0.00 59 1 0.00 0.00 -0.00 0.00 -0.00 0.03 0.00 -0.00 -0.00 60 6 -0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.00 61 1 0.01 -0.00 -0.00 -0.09 0.08 0.04 -0.00 -0.00 -0.00 62 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 63 1 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.00 0.00 0.00 64 1 -0.00 -0.00 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 65 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 66 1 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 67 1 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 68 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 69 1 0.00 -0.01 -0.00 -0.04 0.11 0.04 -0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 0.01 -0.05 0.00 -0.00 -0.00 0.00 71 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 72 1 -0.00 0.00 -0.00 0.03 -0.00 0.05 -0.00 0.00 -0.00 73 1 -0.02 0.01 0.00 0.62 -0.28 -0.09 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 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 79 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 80 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 81 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 82 1 -0.03 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 83 1 -0.00 -0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 84 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 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 0.01 -0.08 0.01 -0.00 -0.00 -0.00 0.03 0.00 -0.02 88 1 0.03 0.32 0.10 0.00 0.00 0.00 -0.35 -0.03 0.24 89 1 -0.17 0.27 -0.04 -0.00 0.00 0.00 0.13 -0.15 0.21 90 1 -0.01 0.28 -0.16 0.00 0.01 -0.00 -0.19 0.13 -0.19 91 6 0.07 0.04 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.02 92 1 -0.23 -0.19 0.15 -0.00 -0.00 0.00 0.14 -0.33 -0.18 93 1 -0.25 -0.19 -0.10 -0.00 -0.00 -0.00 0.21 -0.02 0.16 94 1 -0.32 -0.01 -0.00 -0.00 -0.00 0.00 -0.19 -0.02 -0.20 95 6 -0.03 0.03 0.07 -0.00 0.00 0.00 -0.02 -0.03 0.00 96 1 0.11 0.03 -0.30 0.00 0.00 -0.00 0.13 0.01 0.26 97 1 0.02 -0.16 -0.28 0.00 -0.00 -0.00 -0.07 0.02 -0.26 98 1 0.25 -0.15 -0.17 0.00 -0.00 -0.00 0.18 0.37 -0.03 99 8 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 1 0.00 -0.00 0.00 0.01 -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 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 104 1 0.00 -0.00 -0.00 0.01 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 107 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 108 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 109 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 110 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 111 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 232 233 234 A A A Frequencies -- 1461.0249 1461.2766 1461.5997 Red. masses -- 1.0900 1.0895 1.0420 Frc consts -- 1.3709 1.3706 1.3116 IR Inten -- 0.4328 0.1047 0.0145 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 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 3 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 8 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 -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 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -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 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -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 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 24 1 0.06 0.00 -0.03 -0.07 -0.00 0.04 0.01 0.00 -0.00 25 1 -0.02 -0.01 -0.06 0.02 0.01 0.07 -0.00 -0.00 -0.01 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 30 1 -0.02 -0.04 0.02 0.04 0.08 -0.05 -0.00 -0.00 0.00 31 1 -0.03 -0.02 -0.04 0.06 0.04 0.07 -0.00 -0.00 -0.00 32 6 -0.01 0.01 -0.00 0.02 -0.02 0.01 -0.00 0.00 -0.00 33 1 0.10 -0.01 0.10 -0.13 0.02 -0.15 0.01 -0.00 0.01 34 1 0.06 -0.13 -0.04 -0.09 0.18 0.05 0.00 -0.01 -0.00 35 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 37 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 38 1 -0.02 0.05 0.05 0.02 -0.07 -0.06 -0.00 0.00 0.00 39 1 -0.02 -0.04 0.06 0.03 0.05 -0.08 -0.00 -0.00 0.00 40 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 41 1 0.00 0.04 0.02 -0.01 -0.08 -0.04 0.00 0.00 0.00 42 1 0.04 0.01 -0.01 -0.07 -0.02 0.02 0.00 0.00 -0.00 43 6 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.00 -0.00 0.00 44 1 -0.01 0.10 -0.07 0.01 -0.15 0.11 -0.00 0.01 -0.01 45 1 -0.12 0.03 0.01 0.18 -0.04 -0.01 -0.01 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 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 48 6 -0.01 -0.02 -0.04 0.00 0.00 0.01 -0.00 -0.00 -0.00 49 1 0.03 -0.04 0.36 0.01 0.00 -0.05 -0.00 -0.00 0.01 50 1 0.06 0.34 0.11 -0.03 -0.05 -0.01 0.00 0.01 0.00 51 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 0.01 -0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.00 -0.00 53 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 54 6 -0.01 0.01 -0.00 0.02 -0.02 0.01 -0.00 0.00 -0.00 55 1 0.09 -0.01 0.02 -0.27 0.02 -0.14 0.01 -0.00 0.00 56 1 0.00 -0.10 0.03 -0.03 0.31 -0.03 0.00 -0.01 0.00 57 6 0.02 0.02 -0.01 0.03 0.02 -0.02 0.00 0.00 -0.00 58 1 -0.08 -0.24 0.04 -0.10 -0.26 0.03 -0.00 -0.00 0.00 59 1 -0.22 0.04 0.14 -0.23 0.05 0.16 -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 1 0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 62 6 0.01 0.03 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 1 0.20 -0.20 -0.25 -0.02 0.01 0.03 0.01 -0.01 -0.01 64 1 -0.27 -0.12 -0.23 0.02 0.02 0.01 -0.01 -0.00 -0.01 65 6 0.01 -0.01 0.00 -0.03 0.03 -0.02 0.00 -0.00 0.00 66 1 -0.07 0.04 0.02 0.26 -0.19 -0.10 -0.01 0.00 0.00 67 1 -0.01 0.05 -0.07 0.08 -0.16 0.29 -0.00 0.00 -0.01 68 6 -0.03 -0.01 0.02 -0.03 -0.02 0.02 -0.00 -0.00 0.00 69 1 0.28 0.08 0.05 0.28 0.10 0.06 0.00 -0.00 0.00 70 1 0.07 0.13 -0.26 0.08 0.12 -0.27 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 1 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 73 1 -0.01 0.01 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 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 80 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 81 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 82 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 83 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 84 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 85 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 86 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 0.02 88 1 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.13 0.14 -0.03 89 1 -0.01 0.02 0.04 0.00 -0.01 -0.02 -0.01 -0.04 -0.31 90 1 0.04 0.02 0.01 -0.01 -0.01 -0.00 -0.16 -0.16 -0.01 91 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.04 92 1 0.00 -0.03 -0.01 0.00 0.01 0.00 0.20 0.16 -0.15 93 1 0.01 0.01 0.00 -0.00 -0.01 0.00 0.10 -0.46 0.22 94 1 -0.01 -0.00 -0.03 0.00 0.00 0.02 -0.14 0.04 0.49 95 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 96 1 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.19 -0.04 0.07 97 1 -0.01 0.02 -0.01 0.00 -0.01 -0.00 -0.13 0.22 -0.16 98 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.17 0.08 -0.08 99 8 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 1 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 104 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 105 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 106 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 107 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 108 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 110 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 111 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 235 236 237 A A A Frequencies -- 1462.4084 1463.3373 1464.8603 Red. masses -- 1.0424 1.0930 1.0962 Frc consts -- 1.3134 1.3789 1.3859 IR Inten -- 0.1984 0.9012 0.4468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 2 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 3 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 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 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -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 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 0.00 0.01 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.00 0.00 0.01 24 1 0.01 0.00 -0.01 -0.30 0.02 0.17 0.06 -0.02 -0.03 25 1 -0.00 -0.00 -0.01 0.11 0.04 0.33 -0.02 -0.00 -0.06 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.00 -0.01 29 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.03 -0.04 -0.01 30 1 -0.00 -0.01 0.00 -0.08 -0.19 0.10 0.16 0.37 -0.20 31 1 -0.00 -0.00 -0.01 -0.16 -0.07 -0.15 0.28 0.15 0.31 32 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 33 1 0.01 -0.00 0.01 -0.10 0.01 -0.09 -0.12 0.02 -0.14 34 1 0.01 -0.02 -0.00 -0.05 0.12 0.03 -0.09 0.15 0.05 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.02 -0.01 37 6 0.00 -0.00 -0.00 -0.02 0.01 0.05 0.01 -0.00 -0.01 38 1 -0.00 0.01 0.01 0.12 -0.30 -0.26 -0.05 0.06 0.04 39 1 -0.00 -0.01 0.01 0.11 0.22 -0.33 -0.04 -0.04 0.06 40 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.02 0.01 41 1 0.00 0.01 0.00 0.00 0.11 0.04 -0.01 -0.18 -0.09 42 1 0.01 0.00 -0.00 0.12 0.02 0.00 -0.18 -0.03 0.01 43 6 0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.03 0.03 -0.01 44 1 -0.00 0.02 -0.01 0.02 -0.20 0.15 0.02 -0.27 0.20 45 1 -0.02 0.00 0.00 0.25 -0.04 -0.00 0.32 -0.09 -0.04 46 6 -0.00 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-0.11 -0.06 -0.08 65 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 66 1 -0.01 0.01 0.00 -0.12 0.09 0.05 -0.18 0.13 0.07 67 1 -0.00 0.01 -0.01 -0.03 0.08 -0.13 -0.05 0.12 -0.20 68 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 1 0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.04 -0.03 -0.01 70 1 0.00 0.01 -0.01 -0.01 -0.01 0.03 -0.01 -0.02 0.04 71 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 73 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 81 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 83 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 84 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 85 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 86 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 87 6 0.02 0.01 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 88 1 -0.03 0.22 0.11 -0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.07 -0.18 -0.36 0.00 -0.00 -0.01 0.00 -0.00 -0.00 90 1 -0.40 -0.16 -0.14 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 91 6 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 92 1 -0.08 0.17 0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 93 1 -0.12 0.02 -0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 94 1 0.12 0.01 0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 95 6 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 96 1 0.45 0.08 0.11 0.01 0.00 0.00 0.01 0.00 0.00 97 1 0.18 -0.38 0.05 0.00 -0.01 -0.00 0.00 -0.00 -0.00 98 1 -0.15 0.18 0.11 -0.00 0.01 0.00 -0.00 0.01 0.00 99 8 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 1 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 1 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 104 1 -0.00 -0.00 -0.00 0.01 0.02 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 107 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 108 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 109 1 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 110 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 111 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 238 239 240 A A A Frequencies -- 1467.8236 1468.7150 1470.6301 Red. masses -- 1.0831 1.0883 1.0940 Frc consts -- 1.3749 1.3831 1.3940 IR Inten -- 1.1425 2.3391 0.8547 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 0.01 0.00 -0.00 2 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 3 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 4 3 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 8 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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 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 1 0.01 0.00 -0.01 0.02 -0.02 -0.04 -0.00 0.00 0.01 11 1 0.02 -0.01 0.00 0.04 -0.03 0.01 -0.01 0.01 -0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.01 0.00 -0.00 0.05 -0.00 -0.02 -0.01 -0.00 0.00 14 1 -0.00 0.00 -0.01 -0.00 -0.02 -0.07 0.00 -0.00 0.01 15 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.03 17 1 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 18 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.04 0.06 0.01 0.02 0.03 0.00 20 1 -0.00 0.00 0.00 -0.03 0.04 0.05 -0.02 0.04 0.01 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 25 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 26 6 0.00 -0.00 0.00 -0.00 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 1 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 -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 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 0.01 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 1 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 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 40 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 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 1 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 50 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 51 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 52 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 53 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 56 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 57 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 59 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 60 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 61 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 63 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 64 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 65 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 66 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 68 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 69 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 71 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 72 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 73 1 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.02 0.01 74 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.02 75 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.05 -0.04 76 6 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 0.02 -0.07 0.00 -0.00 0.01 -0.00 78 1 -0.01 -0.01 0.02 -0.13 -0.19 0.30 0.01 0.01 -0.02 79 1 -0.02 -0.01 -0.01 -0.33 -0.14 -0.13 0.02 0.01 0.01 80 1 -0.02 0.02 -0.02 -0.35 0.32 -0.32 0.03 -0.02 0.02 81 1 0.00 0.03 0.02 0.02 0.52 0.27 -0.00 -0.04 -0.02 82 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.39 -0.11 0.10 83 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.16 -0.13 -0.39 84 1 0.00 -0.00 0.00 0.04 -0.04 0.01 0.36 -0.37 0.08 85 1 -0.00 -0.00 0.00 -0.02 -0.03 0.04 -0.20 -0.26 0.40 86 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 87 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 88 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.02 -0.08 89 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.06 -0.04 90 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 -0.04 0.07 91 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 93 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 94 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 95 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.09 97 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.07 98 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.12 -0.00 99 8 0.00 0.00 0.01 -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 1 -0.00 -0.05 -0.04 -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 1 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 104 1 -0.03 -0.05 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 105 6 -0.05 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 106 1 0.43 0.26 0.02 -0.03 -0.02 -0.00 0.00 -0.00 -0.00 107 1 0.26 -0.25 0.35 -0.02 0.02 -0.02 -0.00 0.00 -0.00 108 6 0.03 -0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 -0.33 -0.03 0.35 0.03 0.00 -0.03 -0.00 -0.00 0.00 110 1 -0.13 0.46 0.06 0.01 -0.04 -0.00 -0.00 0.00 0.00 111 1 0.03 0.02 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 241 242 243 A A A Frequencies -- 1473.9558 1474.6135 1474.8661 Red. masses -- 1.1099 1.1115 1.1349 Frc consts -- 1.4207 1.4240 1.4545 IR Inten -- 9.4214 23.8841 55.6295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.04 -0.01 0.01 2 1 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.04 0.08 0.04 3 8 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.00 -0.01 4 3 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 7 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 15 6 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.02 16 1 -0.06 0.03 0.06 0.07 -0.03 -0.07 -0.22 0.11 0.24 17 1 0.01 0.09 0.00 -0.01 -0.11 -0.01 0.04 0.35 0.02 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 19 1 0.00 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0.00 0.00 -0.00 -0.02 38 1 -0.04 0.05 0.03 0.02 -0.03 -0.03 -0.04 0.12 0.10 39 1 -0.04 -0.04 0.04 0.02 0.03 -0.03 -0.03 -0.09 0.13 40 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 41 1 -0.00 0.06 0.00 0.00 -0.02 -0.00 -0.01 -0.05 -0.03 42 1 0.05 0.02 -0.03 -0.02 -0.01 0.01 -0.04 -0.01 0.01 43 6 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 44 1 0.01 -0.19 0.13 -0.00 0.06 -0.04 -0.00 0.02 -0.03 45 1 0.22 -0.06 -0.03 -0.07 0.02 0.01 -0.03 0.00 -0.00 46 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 47 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 48 6 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.01 49 1 -0.01 -0.03 0.33 -0.03 0.01 -0.04 0.00 0.02 -0.15 50 1 0.03 0.31 0.10 -0.05 -0.04 -0.01 -0.04 -0.15 -0.05 51 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 52 1 -0.01 -0.00 -0.01 -0.02 -0.02 0.03 -0.00 -0.01 0.02 53 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 54 6 -0.02 0.02 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.00 55 1 0.18 -0.01 0.06 -0.08 0.01 0.00 -0.09 0.01 -0.03 56 1 0.02 -0.20 0.02 -0.03 0.07 0.03 -0.02 0.10 0.01 57 6 -0.00 -0.01 0.02 -0.05 -0.03 0.02 -0.02 -0.01 -0.00 58 1 0.03 0.14 -0.06 0.17 0.44 -0.05 0.05 0.10 0.00 59 1 0.09 -0.02 -0.12 0.39 -0.08 -0.25 0.10 -0.02 -0.04 60 6 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 61 1 -0.03 -0.02 -0.02 -0.03 -0.02 0.01 -0.01 0.01 0.01 62 6 -0.01 -0.03 -0.03 0.00 0.02 -0.01 0.00 0.01 0.01 63 1 -0.18 0.18 0.23 0.01 -0.06 0.01 0.07 -0.09 -0.08 64 1 0.25 0.12 0.20 -0.03 -0.05 0.01 -0.10 -0.05 -0.07 65 6 -0.01 0.03 -0.00 0.02 0.00 0.01 0.01 -0.01 0.00 66 1 0.12 -0.14 -0.07 -0.08 0.01 0.01 -0.06 0.05 0.03 67 1 0.02 -0.13 0.16 -0.04 0.01 -0.07 -0.01 0.04 -0.07 68 6 -0.01 -0.00 0.01 -0.04 -0.02 0.02 -0.01 -0.01 0.00 69 1 0.13 0.03 0.02 0.41 0.14 0.08 0.09 0.05 0.03 70 1 0.04 0.05 -0.13 0.11 0.18 -0.39 0.03 0.05 -0.09 71 6 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 72 1 -0.02 -0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.00 0.02 73 1 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.05 -0.04 -0.02 74 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 75 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.03 0.02 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 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 79 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 80 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.01 81 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.01 82 1 -0.02 -0.02 0.01 0.04 0.02 -0.01 -0.13 -0.07 0.04 83 1 -0.01 -0.01 -0.03 0.02 0.02 0.04 -0.06 -0.05 -0.14 84 1 -0.05 0.05 -0.01 0.05 -0.05 0.01 -0.16 0.17 -0.03 85 1 0.03 0.04 -0.05 -0.03 -0.04 0.05 0.10 0.12 -0.16 86 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 87 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 0.00 88 1 0.08 0.01 -0.05 -0.08 -0.00 0.06 0.20 -0.02 -0.15 89 1 -0.03 0.04 -0.05 0.03 -0.04 0.04 -0.08 0.12 -0.07 90 1 0.04 -0.04 0.04 -0.05 0.04 -0.05 0.15 -0.07 0.13 91 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 92 1 0.00 -0.04 -0.01 0.00 0.04 0.00 -0.04 -0.02 0.04 93 1 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.03 0.06 -0.04 94 1 -0.02 -0.00 -0.04 0.01 0.00 0.04 0.02 -0.00 -0.06 95 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 96 1 0.04 0.01 0.05 -0.04 -0.01 -0.06 0.10 0.01 0.19 97 1 0.00 -0.02 -0.04 0.00 0.01 0.05 -0.03 -0.01 -0.17 98 1 0.02 0.07 0.00 -0.02 -0.08 0.00 0.10 0.24 -0.01 99 8 -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 1 -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 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 104 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 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 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 107 1 0.00 -0.00 0.01 -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 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 110 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 244 245 246 A A A Frequencies -- 1475.3617 1475.6094 1476.3480 Red. masses -- 1.0677 1.0981 1.1167 Frc consts -- 1.3692 1.4088 1.4340 IR Inten -- 17.6055 41.2619 52.3835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.03 0.01 -0.01 -0.03 -0.00 0.01 2 1 -0.01 0.03 0.01 0.01 -0.05 -0.02 -0.03 0.04 0.03 3 8 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.02 0.00 -0.00 4 3 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 6 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 14 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 15 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 16 1 -0.04 0.02 0.05 0.06 -0.03 -0.06 -0.09 0.04 0.09 17 1 0.01 0.07 0.00 -0.01 -0.09 -0.00 0.01 0.14 0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 20 1 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.02 24 1 -0.09 0.01 0.05 0.18 -0.02 -0.10 -0.12 -0.00 0.07 25 1 0.03 0.01 0.10 -0.06 -0.03 -0.20 0.04 0.01 0.14 26 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.00 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 30 1 -0.00 -0.01 0.00 0.01 0.04 -0.01 -0.01 -0.07 0.02 31 1 -0.01 -0.00 -0.01 0.02 0.02 0.03 -0.03 -0.04 -0.06 32 6 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 33 1 0.05 -0.01 0.06 -0.08 0.01 -0.09 -0.07 0.03 -0.11 34 1 0.04 -0.07 -0.02 -0.06 0.09 0.04 -0.04 0.11 0.02 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 36 1 -0.00 0.00 -0.01 0.00 -0.00 0.03 0.01 0.00 -0.01 37 6 0.01 -0.00 -0.01 -0.01 0.00 0.03 0.00 -0.00 -0.02 38 1 -0.04 0.08 0.07 0.08 -0.17 -0.14 -0.03 0.11 0.10 39 1 -0.04 -0.06 0.09 0.08 0.13 -0.19 -0.02 -0.08 0.13 40 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 41 1 -0.00 0.01 -0.01 0.01 -0.01 0.03 -0.01 -0.06 -0.03 42 1 0.01 0.01 -0.01 -0.00 -0.01 0.02 -0.05 -0.01 0.01 43 6 -0.01 0.01 -0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 44 1 0.00 -0.08 0.05 -0.01 0.12 -0.07 -0.01 0.06 -0.06 45 1 0.09 -0.02 -0.01 -0.13 0.04 0.02 -0.09 0.01 0.00 46 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.01 -0.01 48 6 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 49 1 -0.01 0.01 -0.06 0.02 -0.02 0.18 0.06 -0.04 0.24 50 1 -0.02 -0.05 -0.02 0.05 0.17 0.05 0.08 0.22 0.07 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 52 1 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.02 -0.03 -0.01 53 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 54 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.02 0.02 55 1 0.07 -0.00 0.04 -0.08 0.00 -0.06 -0.23 0.01 -0.15 56 1 0.00 -0.08 0.01 -0.00 0.10 -0.03 -0.01 0.27 -0.06 57 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 58 1 -0.00 -0.00 -0.00 -0.01 -0.03 0.00 -0.03 -0.08 0.01 59 1 -0.01 0.00 0.00 -0.03 0.01 0.01 -0.06 0.01 0.05 60 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01 62 6 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.03 63 1 0.03 -0.02 -0.05 -0.10 0.08 0.12 -0.15 0.12 0.20 64 1 -0.04 -0.01 -0.04 0.13 0.05 0.11 0.20 0.08 0.17 65 6 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.03 -0.02 0.02 66 1 0.07 -0.04 -0.02 -0.11 0.06 0.03 -0.25 0.15 0.08 67 1 0.02 -0.04 0.07 -0.04 0.05 -0.11 -0.07 0.14 -0.26 68 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 69 1 -0.01 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.04 -0.02 70 1 -0.01 0.00 0.01 0.01 -0.02 0.00 0.02 -0.04 -0.01 71 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 72 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.01 73 1 0.02 -0.02 -0.01 -0.03 0.03 0.01 0.02 -0.01 -0.01 74 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 75 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -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 1 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 79 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 80 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 81 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 82 1 -0.04 -0.02 0.01 0.05 0.02 -0.01 -0.07 -0.03 0.02 83 1 -0.02 -0.01 -0.05 0.02 0.02 0.05 -0.03 -0.02 -0.07 84 1 0.04 -0.04 0.01 -0.07 0.07 -0.02 0.03 -0.02 0.01 85 1 -0.02 -0.03 0.04 0.04 0.05 -0.07 -0.01 -0.02 0.03 86 6 0.02 -0.02 -0.02 -0.01 -0.03 -0.00 0.01 0.01 -0.01 87 6 0.01 0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.00 -0.00 88 1 -0.31 -0.10 0.18 0.07 -0.06 -0.08 -0.14 0.01 0.11 89 1 0.11 -0.11 0.30 -0.04 0.07 0.05 0.06 -0.08 0.07 90 1 -0.05 0.19 -0.13 0.13 -0.00 0.08 -0.09 0.06 -0.09 91 6 0.01 -0.02 -0.02 0.01 -0.01 -0.00 -0.01 0.00 -0.00 92 1 -0.15 0.40 0.20 -0.13 0.17 0.15 0.04 0.02 -0.03 93 1 -0.27 -0.02 -0.17 -0.17 0.08 -0.14 0.02 -0.06 0.04 94 1 0.25 0.03 0.27 0.15 0.01 0.04 -0.02 0.00 0.07 95 6 0.00 -0.01 0.02 -0.01 -0.02 0.01 0.00 0.01 0.00 96 1 -0.12 -0.02 0.03 0.04 0.00 0.24 -0.05 -0.01 -0.13 97 1 -0.08 0.13 -0.12 -0.08 0.07 -0.27 0.03 -0.01 0.12 98 1 0.13 0.04 -0.06 0.19 0.31 -0.05 -0.08 -0.17 0.01 99 8 -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 1 -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 1 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 104 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 107 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 108 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 109 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 110 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 111 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 247 248 249 A A A Frequencies -- 1477.1499 1478.9804 1482.1675 Red. masses -- 1.1060 1.1053 1.1007 Frc consts -- 1.4218 1.4245 1.4247 IR Inten -- 30.5347 4.0496 16.2726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 2 1 -0.03 0.04 0.02 -0.00 -0.00 0.01 0.01 -0.03 -0.01 3 8 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 4 3 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 15 6 0.02 -0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.23 0.12 0.26 0.02 -0.01 -0.02 -0.01 0.01 0.01 17 1 0.04 0.37 0.02 -0.00 -0.03 -0.00 0.00 0.02 0.00 18 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.00 20 1 0.01 -0.02 0.01 -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 -0.01 0.01 0.04 -0.01 -0.02 0.03 0.01 0.01 -0.01 24 1 0.28 -0.02 -0.15 0.21 0.04 -0.12 -0.09 -0.00 0.05 25 1 -0.10 -0.04 -0.30 -0.08 0.02 -0.23 0.03 -0.02 0.10 26 6 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 27 6 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 28 1 -0.01 -0.01 0.03 -0.01 0.03 -0.01 -0.03 -0.01 -0.01 29 6 0.00 -0.01 -0.01 0.03 0.01 -0.00 -0.02 -0.03 -0.01 30 1 0.01 0.07 -0.02 -0.12 -0.17 0.13 0.11 0.27 -0.14 31 1 0.03 0.04 0.06 -0.18 -0.06 -0.15 0.20 0.11 0.22 32 6 0.01 0.00 -0.01 -0.03 0.02 -0.01 -0.02 0.03 -0.02 33 1 -0.03 -0.02 0.02 0.25 -0.03 0.26 0.16 -0.05 0.22 34 1 -0.03 -0.01 0.02 0.15 -0.31 -0.09 0.10 -0.25 -0.05 35 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 36 1 -0.00 -0.00 0.03 -0.00 0.04 0.00 -0.02 -0.02 -0.01 37 6 -0.01 0.00 0.04 0.00 -0.00 0.01 0.01 0.00 0.01 38 1 0.09 -0.24 -0.20 0.00 -0.03 -0.02 -0.01 -0.06 -0.06 39 1 0.09 0.17 -0.26 -0.00 0.02 -0.03 -0.02 0.04 -0.08 40 6 -0.00 0.00 -0.01 0.02 0.01 0.01 -0.03 -0.04 -0.01 41 1 0.01 -0.01 0.03 -0.01 -0.16 -0.08 0.02 0.42 0.17 42 1 0.01 -0.01 0.03 -0.18 -0.02 -0.01 0.42 0.09 -0.06 43 6 0.00 -0.01 -0.01 -0.03 0.02 -0.02 0.00 0.01 0.01 44 1 0.00 0.06 -0.01 0.03 -0.25 0.23 -0.01 -0.02 -0.03 45 1 -0.05 0.03 0.02 0.34 -0.06 -0.01 -0.01 -0.01 -0.02 46 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 47 1 -0.02 -0.01 0.03 -0.01 0.04 0.00 -0.02 -0.02 0.00 48 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 49 1 -0.00 0.00 0.01 0.01 0.01 -0.10 0.00 0.01 -0.12 50 1 -0.01 0.01 0.00 -0.00 -0.09 -0.03 -0.01 -0.12 -0.04 51 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 53 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 54 6 -0.01 0.01 -0.00 0.02 -0.02 0.01 0.02 -0.02 0.01 55 1 0.06 -0.00 0.03 -0.20 0.01 -0.11 -0.19 0.01 -0.08 56 1 0.00 -0.07 0.01 -0.02 0.23 -0.03 -0.02 0.20 -0.02 57 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 58 1 0.00 0.02 -0.01 0.00 -0.02 0.02 -0.00 -0.03 0.02 59 1 0.01 -0.00 -0.01 -0.01 0.00 0.03 -0.01 0.00 0.04 60 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 61 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 62 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 63 1 0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.02 64 1 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 65 6 -0.00 0.01 -0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 66 1 0.05 -0.04 -0.02 -0.13 0.10 0.05 -0.12 0.09 0.05 67 1 0.01 -0.03 0.05 -0.03 0.09 -0.14 -0.03 0.07 -0.13 68 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 69 1 0.00 0.01 0.00 0.03 -0.00 0.00 0.05 0.01 0.01 70 1 -0.00 0.01 -0.00 0.01 -0.00 -0.03 0.02 0.01 -0.05 71 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 73 1 0.03 -0.02 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 74 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 75 6 0.00 -0.01 0.01 -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 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 79 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 80 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 81 1 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 1 -0.18 -0.09 0.06 0.02 0.01 -0.01 -0.02 -0.01 0.01 83 1 -0.08 -0.07 -0.20 0.01 0.01 0.02 -0.01 -0.01 -0.02 84 1 -0.07 0.08 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 85 1 0.05 0.06 -0.07 -0.01 -0.01 0.01 0.01 0.01 -0.01 86 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 87 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.13 0.00 0.09 0.01 0.00 -0.01 -0.00 0.00 0.00 89 1 0.05 -0.07 0.06 -0.00 0.01 -0.01 0.00 -0.00 -0.00 90 1 -0.08 0.05 -0.08 0.01 -0.01 0.01 -0.00 -0.00 -0.00 91 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 92 1 0.04 0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 93 1 0.03 -0.06 0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.00 94 1 -0.03 0.00 0.06 0.00 -0.00 -0.01 0.00 -0.00 -0.00 95 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 96 1 -0.05 -0.01 -0.13 0.00 0.00 0.01 -0.01 -0.00 -0.00 97 1 0.03 -0.01 0.13 -0.00 0.00 -0.01 -0.00 0.01 0.00 98 1 -0.08 -0.16 0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 99 8 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 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 102 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 103 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.00 0.05 104 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.04 0.05 0.00 105 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 106 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.03 0.00 107 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 0.04 108 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 109 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 -0.04 110 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 111 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 250 251 252 A A A Frequencies -- 1484.0032 1484.7413 1486.8408 Red. masses -- 1.1122 1.1040 1.5839 Frc consts -- 1.4431 1.4339 2.0630 IR Inten -- 5.1432 3.8715 187.9873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.14 0.02 -0.03 2 1 -0.02 0.03 0.02 0.01 -0.02 -0.01 0.09 -0.22 -0.11 3 8 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.11 -0.01 0.02 4 3 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 6 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.02 0.01 7 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.08 0.06 0.15 -0.00 0.00 0.00 -0.03 0.04 0.07 11 1 -0.16 0.07 -0.04 -0.01 0.00 -0.00 -0.07 0.04 -0.02 12 6 -0.01 0.01 0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 13 1 0.17 -0.04 -0.08 -0.04 0.00 0.02 -0.03 -0.00 0.01 14 1 -0.03 0.00 -0.20 0.01 -0.01 0.05 0.01 -0.03 0.03 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 16 1 -0.01 -0.00 -0.02 0.00 0.00 -0.00 0.12 -0.03 -0.06 17 1 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.16 0.01 18 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.04 0.08 0.00 -0.01 -0.01 -0.00 -0.04 -0.09 -0.00 20 1 -0.04 0.06 0.05 0.01 -0.01 -0.01 0.04 -0.06 -0.07 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 24 1 0.01 -0.01 -0.00 -0.03 0.00 0.01 -0.05 0.03 0.02 25 1 -0.00 -0.01 -0.01 0.01 0.00 0.03 0.02 0.03 0.04 26 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 28 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.02 -0.04 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 30 1 0.01 0.02 -0.01 0.01 0.03 -0.02 -0.02 -0.06 0.03 31 1 0.01 0.01 0.02 0.02 0.01 0.03 -0.04 -0.03 -0.05 32 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 33 1 0.00 -0.00 0.01 0.03 -0.01 0.04 0.02 0.02 -0.03 34 1 0.00 -0.01 0.00 0.02 -0.04 -0.01 0.01 0.03 -0.01 35 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 37 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 38 1 0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.02 0.07 0.06 39 1 0.01 0.01 -0.02 -0.00 0.01 -0.01 -0.02 -0.05 0.07 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 41 1 0.00 0.01 0.01 0.00 0.05 0.01 0.00 0.00 -0.02 42 1 0.02 0.00 0.00 0.04 0.01 -0.01 -0.02 0.01 -0.03 43 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 44 1 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.04 0.03 45 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.04 -0.01 -0.01 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.02 48 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 1 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.00 0.01 50 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.03 0.02 0.01 51 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 52 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 53 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 54 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 55 1 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.01 -0.00 0.01 56 1 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.01 0.01 -0.00 57 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 58 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 59 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 60 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 61 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 62 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 63 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 64 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 65 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 66 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 67 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 68 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 -0.03 -0.01 70 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 71 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 72 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 73 1 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.14 0.10 0.05 74 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 0.02 0.03 75 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.04 0.02 76 6 -0.05 -0.04 0.02 0.01 0.00 -0.00 -0.02 -0.01 0.01 77 6 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 78 1 0.19 0.25 -0.42 -0.03 -0.04 0.06 0.06 0.08 -0.14 79 1 0.47 0.16 0.18 -0.06 -0.02 -0.02 0.15 0.05 0.06 80 1 -0.22 0.17 -0.17 0.02 -0.02 0.02 -0.09 0.08 -0.08 81 1 0.01 0.29 0.15 -0.00 -0.03 -0.01 0.00 0.13 0.07 82 1 0.10 0.04 -0.03 -0.03 -0.01 0.01 -0.37 -0.12 0.11 83 1 0.04 0.03 0.10 -0.01 -0.01 -0.03 -0.16 -0.12 -0.38 84 1 0.05 -0.06 0.01 -0.02 0.02 -0.00 -0.24 0.26 -0.05 85 1 -0.04 -0.04 0.05 0.01 0.01 -0.02 0.15 0.18 -0.25 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 1 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.06 -0.01 0.04 89 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.03 -0.04 0.02 90 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.05 0.01 -0.03 91 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 92 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 93 1 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 94 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 96 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 97 1 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.02 0.05 98 1 0.01 0.02 -0.00 -0.00 -0.01 0.00 -0.03 -0.06 0.01 99 8 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 -0.02 -0.00 0.00 -0.00 101 1 0.00 0.02 0.03 0.03 0.11 0.13 0.00 -0.00 -0.00 102 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 103 1 -0.00 -0.01 -0.02 -0.01 -0.03 -0.10 0.02 0.01 0.05 104 1 -0.01 -0.02 -0.00 -0.04 -0.10 -0.02 0.03 0.04 -0.00 105 6 0.01 0.00 0.00 0.05 -0.00 0.03 -0.00 -0.00 -0.00 106 1 -0.05 -0.03 -0.00 -0.37 -0.25 -0.04 0.03 0.02 0.00 107 1 -0.03 0.03 -0.04 -0.22 0.22 -0.33 0.02 -0.02 0.03 108 6 0.01 -0.00 -0.00 0.04 -0.04 -0.03 -0.00 0.00 0.00 109 1 -0.04 -0.00 0.05 -0.31 -0.03 0.36 0.02 0.00 -0.02 110 1 -0.02 0.06 0.01 -0.12 0.46 0.07 0.01 -0.03 -0.00 111 1 -0.01 -0.01 0.03 -0.06 -0.07 0.15 0.00 0.00 -0.00 253 254 255 A A A Frequencies -- 1492.0815 1493.3263 1495.6873 Red. masses -- 1.1640 1.2959 1.1371 Frc consts -- 1.5269 1.7027 1.4988 IR Inten -- 25.6982 135.3035 23.0602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.01 0.09 0.02 -0.02 -0.05 -0.01 0.01 2 1 -0.02 0.05 0.04 0.04 -0.09 -0.06 -0.02 0.05 0.03 3 8 0.04 0.00 -0.01 -0.07 -0.01 0.01 0.03 0.00 -0.01 4 3 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 0.01 -0.00 0.00 -0.02 0.00 -0.01 0.01 -0.00 0.00 6 6 -0.02 0.00 -0.00 0.04 -0.01 0.01 -0.02 0.01 -0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 9 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 10 1 0.01 -0.03 -0.04 -0.03 0.06 0.10 0.01 0.00 -0.01 11 1 0.04 -0.03 0.02 -0.09 0.07 -0.04 0.01 -0.01 0.00 12 6 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.00 0.00 0.00 13 1 0.08 -0.00 -0.03 -0.18 0.00 0.08 0.01 -0.01 -0.00 14 1 -0.01 0.02 -0.09 0.03 -0.05 0.19 -0.00 -0.00 -0.01 15 6 -0.02 0.03 0.01 0.02 -0.03 -0.00 -0.01 0.01 0.00 16 1 0.18 -0.07 -0.15 -0.23 0.08 0.18 0.09 -0.04 -0.07 17 1 -0.01 -0.26 0.01 0.00 0.31 -0.02 -0.00 -0.13 0.01 18 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.05 -0.06 -0.02 0.07 0.09 0.02 -0.03 -0.03 -0.01 20 1 0.03 -0.04 -0.06 -0.04 0.06 0.08 0.02 -0.02 -0.04 21 6 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 24 1 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.05 -0.01 -0.02 25 1 -0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.02 -0.01 -0.05 26 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.00 -0.00 0.01 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 30 1 0.01 0.02 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.01 31 1 0.01 0.01 0.02 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 32 6 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 33 1 0.00 -0.01 0.02 0.00 0.01 -0.03 -0.02 0.00 -0.02 34 1 -0.00 -0.02 0.00 0.00 0.03 -0.00 -0.02 0.02 0.01 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -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 1 0.01 -0.02 -0.02 -0.01 0.03 0.03 -0.00 0.00 0.00 39 1 0.01 0.01 -0.02 -0.01 -0.02 0.03 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 1 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.01 0.01 42 1 0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 43 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.00 45 1 -0.01 0.00 0.00 0.02 -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 1 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.00 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 1 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.00 0.00 -0.02 50 1 -0.01 -0.01 -0.00 0.02 0.02 0.01 -0.01 -0.02 -0.01 51 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 53 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 54 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 1 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 0.01 56 1 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.03 0.00 57 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 59 1 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.02 0.00 0.01 60 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 61 1 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 62 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 63 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 64 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 65 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 66 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 67 1 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 68 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 69 1 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.02 0.01 0.01 70 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.02 71 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 73 1 0.04 -0.02 -0.01 -0.08 0.04 0.02 0.04 -0.02 -0.01 74 6 0.02 0.00 0.01 -0.03 -0.01 -0.02 0.01 0.00 0.01 75 6 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.01 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 1 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 79 1 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 80 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 82 1 -0.13 -0.04 0.04 0.21 0.06 -0.06 -0.07 -0.02 0.02 83 1 -0.06 -0.03 -0.13 0.10 0.06 0.22 -0.03 -0.02 -0.07 84 1 -0.07 0.07 -0.01 0.09 -0.10 0.01 -0.03 0.03 -0.00 85 1 0.04 0.05 -0.07 -0.06 -0.07 0.09 0.02 0.02 -0.03 86 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 -0.00 0.00 87 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 88 1 -0.02 -0.20 -0.05 0.00 -0.14 -0.05 -0.00 0.02 0.01 89 1 -0.05 0.13 0.30 -0.04 0.10 0.20 0.01 -0.01 -0.02 90 1 0.27 0.16 0.07 0.20 0.11 0.06 -0.03 -0.01 -0.01 91 6 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 92 1 0.14 0.11 -0.09 0.10 0.08 -0.06 -0.01 -0.01 0.01 93 1 0.03 -0.28 0.12 0.02 -0.19 0.08 -0.00 0.02 -0.01 94 1 -0.10 0.02 0.29 -0.07 0.01 0.19 0.01 -0.00 -0.02 95 6 -0.02 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 96 1 0.31 0.06 0.01 0.23 0.04 0.02 -0.03 -0.00 -0.00 97 1 0.14 -0.29 0.06 0.10 -0.20 0.02 -0.01 0.02 -0.00 98 1 -0.16 0.09 0.11 -0.10 0.08 0.08 0.01 -0.01 -0.01 99 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 100 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.03 -0.02 -0.04 101 1 0.00 -0.03 -0.03 -0.00 0.09 0.08 -0.02 0.35 0.31 102 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 103 1 -0.02 -0.01 -0.08 0.06 0.02 0.18 0.15 0.05 0.47 104 1 -0.05 -0.06 0.00 0.12 0.15 -0.00 0.29 0.38 -0.00 105 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 106 1 -0.01 -0.01 0.00 0.03 0.01 -0.00 0.07 0.04 -0.00 107 1 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.04 -0.04 0.05 108 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 109 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.01 110 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.03 -0.00 111 1 0.02 0.01 -0.03 -0.07 -0.04 0.09 -0.26 -0.16 0.34 256 257 258 A A A Frequencies -- 1496.9472 1498.9550 1501.7263 Red. masses -- 1.0967 1.1476 1.1057 Frc consts -- 1.4480 1.5192 1.4692 IR Inten -- 1.7115 21.2498 2.7345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.05 -0.01 0.01 -0.02 -0.00 0.00 2 1 -0.01 0.01 0.01 -0.01 0.09 0.05 -0.01 0.03 0.01 3 8 0.01 0.00 -0.00 0.04 0.00 -0.01 0.02 0.00 -0.00 4 3 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 6 6 -0.01 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 7 8 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 8 8 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 0.03 -0.03 -0.01 0.00 -0.01 -0.00 10 1 0.01 -0.03 -0.04 -0.11 0.20 0.32 -0.02 0.03 0.05 11 1 0.04 -0.03 0.01 -0.31 0.23 -0.12 -0.05 0.04 -0.02 12 6 -0.00 -0.00 0.01 0.03 0.02 -0.05 0.00 0.00 -0.01 13 1 0.07 -0.00 -0.03 -0.47 0.01 0.21 -0.05 0.00 0.02 14 1 -0.01 0.02 -0.08 0.09 -0.09 0.51 0.01 -0.01 0.06 15 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 16 1 0.01 -0.00 -0.00 0.07 -0.03 -0.07 0.02 -0.01 -0.02 17 1 0.00 -0.01 0.00 -0.01 -0.11 -0.00 -0.00 -0.03 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.04 -0.03 -0.02 -0.01 -0.01 -0.01 20 1 0.00 -0.00 -0.00 0.02 -0.02 -0.05 0.01 -0.01 -0.01 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.03 24 1 -0.01 0.00 0.01 -0.03 -0.00 0.02 0.25 -0.02 -0.14 25 1 0.00 -0.00 0.01 0.01 -0.00 0.04 -0.09 -0.04 -0.27 26 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 28 1 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 0.01 29 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 30 1 0.01 0.02 -0.01 0.01 0.03 -0.02 -0.07 -0.15 0.08 31 1 0.01 0.00 0.01 0.02 0.01 0.03 -0.12 -0.06 -0.13 32 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.03 -0.02 0.01 33 1 0.03 0.00 0.03 0.02 -0.01 0.04 -0.19 0.03 -0.21 34 1 0.02 -0.04 -0.01 0.02 -0.05 -0.01 -0.12 0.24 0.07 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 36 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 38 1 0.00 -0.01 -0.01 0.01 -0.03 -0.03 -0.07 0.16 0.13 39 1 0.00 0.01 -0.01 0.01 0.03 -0.04 -0.06 -0.12 0.17 40 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.04 -0.01 41 1 0.00 0.01 0.01 -0.00 -0.06 -0.02 0.02 0.40 0.18 42 1 0.01 0.00 -0.00 -0.05 -0.02 0.02 0.41 0.08 -0.04 43 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 44 1 -0.00 0.01 -0.01 -0.00 0.03 -0.02 0.01 -0.18 0.13 45 1 -0.01 0.00 0.00 -0.04 0.01 0.00 0.21 -0.05 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 47 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 48 6 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 1 0.02 -0.04 0.29 0.01 -0.00 0.03 0.00 -0.00 0.03 50 1 0.06 0.28 0.08 -0.00 0.03 0.01 0.00 0.02 0.01 51 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 54 6 0.03 -0.03 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 55 1 -0.31 0.02 -0.16 -0.04 0.00 -0.03 -0.03 0.00 0.01 56 1 -0.03 0.35 -0.05 -0.01 0.04 -0.01 -0.00 0.01 -0.00 57 6 -0.03 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 58 1 0.09 0.25 -0.03 0.01 0.03 -0.00 0.00 0.01 -0.00 59 1 0.22 -0.05 -0.15 0.02 -0.01 -0.01 0.01 -0.00 -0.00 60 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 61 1 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 62 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.14 -0.13 -0.17 0.01 -0.01 -0.02 0.01 -0.01 -0.01 64 1 -0.18 -0.09 -0.15 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 65 6 -0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 66 1 0.19 -0.14 -0.07 0.02 -0.01 -0.01 0.01 -0.01 -0.00 67 1 0.05 -0.12 0.21 0.01 -0.01 0.02 0.00 -0.00 0.01 68 6 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 69 1 -0.25 -0.09 -0.05 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 70 1 -0.07 -0.12 0.24 -0.01 -0.01 0.03 -0.00 -0.00 0.01 71 6 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 72 1 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 73 1 0.00 0.01 0.00 0.05 -0.04 -0.02 0.02 -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 -0.00 -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 -0.01 0.00 0.00 -0.00 0.00 78 1 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 79 1 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 80 1 0.01 -0.01 0.01 -0.04 0.05 -0.06 -0.00 0.01 -0.01 81 1 -0.00 -0.01 -0.01 0.00 0.08 0.04 0.00 0.01 0.00 82 1 -0.01 -0.00 0.00 -0.04 -0.01 0.01 -0.01 -0.00 0.00 83 1 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.00 -0.00 -0.01 84 1 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 86 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 1 -0.00 0.01 0.01 -0.00 0.02 0.01 0.00 0.00 0.00 89 1 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 90 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -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 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 93 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 94 1 0.00 -0.00 -0.00 0.00 -0.00 -0.02 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 1 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 98 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 99 8 -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 0.01 101 1 -0.00 0.02 0.02 0.00 0.01 0.01 -0.00 -0.06 -0.06 102 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 103 1 0.01 0.00 0.03 -0.03 -0.01 -0.09 0.02 -0.01 -0.00 104 1 0.02 0.02 -0.00 -0.06 -0.07 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 1 -0.00 -0.00 -0.00 0.03 0.02 0.00 -0.03 -0.01 0.00 107 1 0.00 0.00 -0.00 0.02 -0.02 0.02 -0.01 0.01 -0.02 108 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 -0.00 -0.00 0.00 0.02 0.00 -0.02 -0.01 -0.00 0.02 110 1 -0.00 0.00 0.00 0.01 -0.03 -0.00 -0.01 0.02 -0.00 111 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.05 0.03 -0.06 259 260 261 A A A Frequencies -- 1509.1627 1510.0736 1523.3503 Red. masses -- 1.1156 1.1041 1.0923 Frc consts -- 1.4970 1.4834 1.4935 IR Inten -- 1.5286 5.1178 1.1051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 2 1 -0.00 0.02 0.01 -0.00 -0.03 -0.01 -0.00 0.03 0.01 3 8 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 4 3 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 9 6 -0.01 0.01 0.00 0.04 -0.05 -0.02 0.00 -0.00 -0.00 10 1 0.02 -0.05 -0.06 -0.15 0.24 0.44 -0.01 0.02 0.04 11 1 0.06 -0.05 0.03 -0.40 0.32 -0.17 -0.04 0.03 -0.02 12 6 0.01 -0.00 -0.01 -0.03 -0.00 0.04 -0.00 -0.00 -0.00 13 1 -0.10 0.01 0.05 0.33 -0.04 -0.15 -0.00 -0.00 0.00 14 1 0.02 -0.02 0.11 -0.07 0.07 -0.35 -0.00 0.01 0.01 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 16 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.06 -0.02 -0.06 17 1 0.00 -0.02 0.00 -0.01 -0.01 -0.00 -0.02 -0.09 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.06 -0.05 19 1 -0.01 -0.01 -0.00 -0.05 -0.05 -0.02 0.45 0.50 0.15 20 1 0.00 -0.00 -0.01 0.03 -0.03 -0.05 -0.26 0.29 0.52 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 1 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 1 0.00 0.00 0.01 0.00 0.00 0.01 -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 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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 1 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 50 1 -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 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 53 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 54 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 55 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 56 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 57 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 58 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 59 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 60 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 61 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 63 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 64 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 65 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 66 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 68 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 70 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 71 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 73 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 74 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 75 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 76 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 77 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.00 78 1 0.02 0.03 -0.04 -0.07 -0.11 0.17 -0.01 -0.02 0.02 79 1 0.04 0.02 0.02 -0.18 -0.08 -0.08 -0.03 -0.01 -0.01 80 1 -0.02 0.02 -0.02 0.06 -0.06 0.08 0.05 -0.05 0.05 81 1 -0.00 0.03 0.02 0.00 -0.10 -0.06 0.00 -0.08 -0.05 82 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.02 0.02 83 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.03 -0.03 -0.08 84 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.08 0.08 -0.03 85 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.05 -0.10 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 89 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 90 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 91 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 92 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 93 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 94 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 95 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 96 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 99 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 100 6 -0.02 0.02 0.06 -0.00 0.00 0.01 -0.00 0.00 0.00 101 1 -0.04 -0.34 -0.34 -0.01 -0.07 -0.07 0.00 -0.01 -0.01 102 6 -0.03 -0.03 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 103 1 0.11 0.06 0.43 0.02 0.02 0.10 0.00 0.00 0.01 104 1 0.27 0.33 -0.02 0.06 0.08 -0.00 0.01 0.01 -0.00 105 6 0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 106 1 -0.13 -0.06 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 107 1 -0.07 0.07 -0.09 -0.01 0.01 -0.01 -0.00 0.00 -0.00 108 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 109 1 -0.11 -0.01 0.09 -0.02 -0.00 0.02 -0.00 -0.00 0.00 110 1 -0.04 0.12 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 111 1 0.26 0.18 -0.36 0.06 0.03 -0.07 0.00 0.00 -0.01 262 263 264 A A A Frequencies -- 1601.5343 2321.3433 2823.6267 Red. masses -- 3.6908 11.8664 1.0809 Frc consts -- 5.5776 37.6747 5.0774 IR Inten -- 217.6038 20.9863 155.5992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 0.04 -0.01 0.06 0.00 -0.00 -0.00 2 1 -0.06 0.74 0.19 -0.01 0.09 0.05 0.01 0.02 -0.01 3 8 0.06 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 4 3 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 -0.23 -0.01 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.37 0.00 0.11 0.00 0.00 0.00 -0.00 0.01 -0.08 7 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -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 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.01 -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 1 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.01 -0.02 -0.04 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 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 -0.01 -0.01 -0.01 -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 1 -0.01 -0.05 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.01 -0.01 -0.40 0.10 -0.56 0.00 0.00 0.00 22 6 -0.01 0.00 -0.01 0.40 -0.11 0.57 -0.00 -0.00 -0.00 23 6 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.03 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -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 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 -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 1 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 42 1 0.04 0.00 0.01 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 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 45 1 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 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 48 6 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 1 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 50 1 0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 51 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 52 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 6 -0.04 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 54 6 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 55 1 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 56 1 0.02 0.00 0.01 -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 1 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 59 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 60 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 1 0.03 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 62 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 65 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 66 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 67 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 68 6 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 1 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.02 70 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 72 1 0.05 -0.01 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 73 1 -0.36 -0.19 0.09 -0.00 -0.02 0.00 0.11 -0.17 0.97 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 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 79 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 80 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 83 1 -0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.00 84 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 85 1 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 86 6 0.00 -0.00 0.01 -0.05 0.02 -0.07 0.00 -0.00 0.00 87 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 88 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 89 1 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 90 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 91 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 92 1 -0.01 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 93 1 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 94 1 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 95 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 96 1 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 97 1 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 98 1 0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 99 8 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 1 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 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 104 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 105 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 106 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 107 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 108 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 109 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 110 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 111 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 265 266 267 A A A Frequencies -- 2968.5611 2984.1635 2986.7491 Red. masses -- 1.0736 1.0740 1.0726 Frc consts -- 5.5744 5.6349 5.6376 IR Inten -- 113.6752 92.0481 122.5393 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 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 3 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 -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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 8 -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 1 -0.04 0.03 -0.04 -0.01 0.00 -0.01 -0.02 0.01 -0.02 11 1 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.02 0.02 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.43 -0.16 0.86 -0.01 0.00 -0.01 0.01 -0.00 0.01 14 1 -0.17 0.01 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 -0.06 0.01 0.04 16 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.06 -0.18 0.06 17 1 -0.01 -0.00 0.01 0.04 -0.00 -0.03 0.76 -0.00 -0.60 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 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 1 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 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 1 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 1 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 1 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 42 1 -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 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 45 1 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 1 -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 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 50 1 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 53 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 56 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 57 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 58 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 60 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 61 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 62 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 63 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 64 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 66 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 67 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 68 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 69 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 70 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 71 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 72 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 73 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 74 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 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 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 78 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 80 1 -0.00 -0.03 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 81 1 -0.03 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 83 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 84 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.02 85 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 89 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 90 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 91 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 92 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 94 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 95 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 96 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 97 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 98 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 99 8 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 -0.05 -0.03 0.05 0.00 0.00 -0.00 101 1 0.01 0.01 -0.01 0.56 0.57 -0.56 -0.03 -0.03 0.03 102 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 103 1 0.00 0.00 -0.00 -0.05 -0.05 0.03 0.01 0.01 -0.00 104 1 0.00 -0.00 0.00 -0.00 0.01 -0.03 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 1 -0.00 0.00 -0.00 0.01 -0.03 0.04 -0.00 0.00 -0.00 107 1 -0.00 0.00 -0.00 -0.03 -0.02 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 1 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 110 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 111 1 -0.00 0.00 -0.00 -0.03 -0.16 -0.07 0.00 0.01 0.00 268 269 270 A A A Frequencies -- 2998.9928 2999.9009 3001.4128 Red. masses -- 1.0623 1.0625 1.0689 Frc consts -- 5.6293 5.6337 5.6733 IR Inten -- 34.3108 27.8590 70.8557 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 3 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 8 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 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 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 -0.04 0.03 -0.02 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.44 -0.33 0.39 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.14 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.04 14 1 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -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 1 0.01 0.00 0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 25 1 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 28 1 -0.05 0.17 0.08 0.01 -0.05 -0.03 0.04 -0.17 -0.09 29 6 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.03 -0.03 -0.01 30 1 0.05 0.01 0.07 0.14 0.03 0.21 0.23 0.05 0.35 31 1 0.02 0.08 -0.07 0.05 0.20 -0.18 0.08 0.32 -0.28 32 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 34 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 35 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 36 1 -0.06 0.00 0.01 0.11 -0.00 -0.03 -0.20 0.00 0.05 37 6 -0.00 0.00 0.01 0.02 -0.01 -0.06 -0.00 0.00 0.01 38 1 0.03 0.10 -0.09 -0.12 -0.46 0.40 0.03 0.10 -0.09 39 1 0.03 -0.11 -0.05 -0.13 0.54 0.26 0.03 -0.14 -0.07 40 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 43 6 -0.04 0.04 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.63 -0.01 -0.16 0.06 -0.00 -0.02 -0.06 0.00 0.01 45 1 -0.13 -0.48 0.42 -0.01 -0.04 0.03 0.01 0.03 -0.03 46 6 0.01 0.00 0.01 0.01 0.00 0.02 -0.00 -0.00 -0.01 47 1 -0.12 -0.02 -0.17 -0.15 -0.03 -0.22 0.05 0.01 0.08 48 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 -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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 56 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 57 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 58 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 62 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 63 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 64 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 66 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 67 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 68 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 69 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 70 1 -0.00 -0.00 -0.00 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 73 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 74 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 0.01 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.04 79 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 80 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 81 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 82 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 84 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 85 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 86 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 89 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 90 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 91 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 92 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 96 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 97 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 98 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 99 8 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 1 -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 1 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 105 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 106 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 107 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 108 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 109 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 110 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 111 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 271 272 273 A A A Frequencies -- 3001.4172 3001.9969 3002.7231 Red. masses -- 1.0691 1.0613 1.0615 Frc consts -- 5.6743 5.6350 5.6391 IR Inten -- 73.0016 22.5009 32.0363 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 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 3 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 8 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.04 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.45 -0.33 0.39 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.05 -0.14 -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 1 0.02 -0.00 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.02 -0.00 -0.01 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 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 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.04 0.17 0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.03 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.23 -0.05 -0.34 -0.00 -0.00 -0.01 0.00 0.00 0.00 31 1 -0.08 -0.31 0.27 -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 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.19 -0.00 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 37 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.03 -0.10 0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 39 1 -0.03 0.13 0.06 -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 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -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 1 0.06 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 45 1 -0.01 -0.04 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.06 -0.01 -0.08 -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 1 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.02 0.00 50 1 -0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.00 0.02 -0.04 51 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 52 1 -0.00 -0.00 -0.00 -0.07 -0.02 -0.03 -0.16 -0.04 -0.08 53 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 1 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 56 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 57 6 0.00 0.00 -0.00 -0.04 -0.03 0.02 -0.01 -0.01 0.01 58 1 -0.00 0.00 0.00 0.42 -0.24 -0.30 0.09 -0.05 -0.07 59 1 -0.00 -0.00 -0.00 0.08 0.58 0.01 0.02 0.13 0.00 60 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 61 1 -0.00 0.00 -0.00 -0.00 -0.05 0.12 -0.00 0.04 -0.10 62 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.03 -0.04 63 1 -0.00 -0.00 -0.00 0.15 0.03 0.07 0.40 0.09 0.19 64 1 0.00 -0.00 -0.00 -0.13 0.07 0.09 -0.35 0.21 0.25 65 6 -0.00 0.00 -0.00 0.02 -0.02 0.01 -0.03 0.03 -0.02 66 1 0.00 -0.00 0.01 -0.00 0.10 -0.28 0.00 -0.17 0.45 67 1 0.01 -0.00 -0.00 -0.22 0.13 0.16 0.36 -0.21 -0.26 68 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 69 1 -0.00 0.00 -0.00 -0.00 -0.07 0.18 0.00 0.02 -0.06 70 1 0.00 0.00 0.00 -0.10 -0.02 -0.05 0.02 0.00 0.01 71 6 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 -0.10 -0.00 -0.00 -0.00 -0.00 73 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 74 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 0.01 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 1 -0.06 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 79 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 80 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 81 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 83 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 84 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 85 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 86 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 90 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 96 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 97 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 98 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 99 8 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 1 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 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 104 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 105 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 106 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 107 1 -0.01 -0.01 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 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 110 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 111 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 274 275 276 A A A Frequencies -- 3003.5718 3004.2164 3009.0412 Red. masses -- 1.0634 1.0666 1.0715 Frc consts -- 5.6524 5.6718 5.7163 IR Inten -- 55.7280 18.9439 100.0662 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 3 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 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 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 11 1 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 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 0.02 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 -0.03 -0.20 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.17 -0.00 -0.04 26 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.10 0.05 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 31 1 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 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.03 35 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 37 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 -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 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 42 1 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 0.01 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.02 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 48 6 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 49 1 -0.01 -0.04 0.00 -0.01 -0.06 -0.00 -0.00 -0.00 -0.00 50 1 0.00 0.04 -0.11 0.00 0.06 -0.15 -0.00 0.00 -0.00 51 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 52 1 0.15 0.04 0.07 -0.12 -0.03 -0.06 0.00 0.00 0.00 53 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 55 1 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 56 1 0.02 0.00 0.01 0.03 0.01 0.01 0.00 0.00 0.00 57 6 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 58 1 -0.20 0.12 0.14 0.09 -0.05 -0.06 0.00 -0.00 -0.00 59 1 -0.04 -0.29 -0.01 0.02 0.15 0.00 0.00 0.00 0.00 60 6 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 61 1 -0.00 0.07 -0.19 0.00 -0.06 0.17 -0.00 0.00 -0.00 62 6 -0.00 -0.02 -0.02 0.00 0.02 0.03 -0.00 -0.00 -0.00 63 1 0.27 0.06 0.13 -0.29 -0.07 -0.14 0.00 0.00 0.00 64 1 -0.21 0.13 0.15 0.24 -0.14 -0.17 -0.00 0.00 0.00 65 6 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.00 -0.00 0.00 66 1 -0.00 0.06 -0.17 0.00 -0.11 0.29 0.00 0.00 -0.00 67 1 -0.11 0.06 0.08 0.22 -0.13 -0.16 -0.00 0.00 0.00 68 6 0.03 0.02 -0.03 0.02 0.02 -0.03 -0.00 -0.00 0.00 69 1 -0.00 -0.22 0.58 -0.00 -0.17 0.46 0.00 0.00 -0.01 70 1 -0.32 -0.07 -0.16 -0.25 -0.05 -0.13 0.00 0.00 0.00 71 6 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.00 0.00 0.00 72 1 0.00 0.00 -0.00 0.06 0.39 0.00 -0.00 -0.00 -0.00 73 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 74 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 79 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 80 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 83 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 84 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 85 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 86 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 89 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 90 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 96 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 97 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 99 8 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.05 -0.05 102 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.01 103 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.59 0.63 -0.30 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.05 0.19 105 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 106 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 108 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 109 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.00 110 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.02 111 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 277 278 279 A A A Frequencies -- 3010.3250 3010.9094 3012.5565 Red. masses -- 1.0359 1.0362 1.0684 Frc consts -- 5.5310 5.5344 5.7130 IR Inten -- 29.1247 41.6913 27.1689 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 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 3 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 8 -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 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 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 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.06 24 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.40 0.09 0.61 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.37 0.00 0.09 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 -0.01 0.03 0.02 28 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.09 -0.36 -0.18 29 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.05 31 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.03 32 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.03 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.02 -0.11 35 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.00 -0.02 37 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 43 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.06 -0.00 -0.01 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.02 46 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.03 48 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 49 1 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.03 0.00 50 1 0.00 -0.03 0.08 0.00 -0.04 0.10 0.00 -0.02 0.04 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.03 -0.01 -0.01 -0.03 -0.01 -0.02 -0.02 -0.00 -0.01 53 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 58 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 60 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 62 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 66 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 67 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 1 -0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.00 -0.00 0.01 70 1 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 73 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 80 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 81 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 83 1 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 84 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 85 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 86 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.01 -0.03 0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 88 1 -0.22 0.08 -0.31 -0.20 0.07 -0.29 0.00 -0.00 0.00 89 1 0.28 0.14 -0.03 0.26 0.13 -0.03 -0.00 -0.00 0.00 90 1 -0.15 0.11 0.27 -0.13 0.10 0.24 0.00 -0.00 -0.00 91 6 -0.04 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 92 1 0.28 -0.10 0.40 -0.11 0.04 -0.16 0.00 -0.00 0.00 93 1 0.20 -0.14 -0.35 -0.08 0.06 0.14 0.00 -0.00 -0.00 94 1 -0.06 0.42 -0.03 0.02 -0.17 0.01 -0.00 0.00 -0.00 95 6 -0.00 0.00 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.00 96 1 0.01 -0.07 0.00 -0.06 0.41 -0.03 -0.00 0.01 -0.00 97 1 0.06 0.03 -0.01 -0.35 -0.18 0.04 -0.01 -0.00 0.00 98 1 -0.05 0.02 -0.06 0.28 -0.10 0.40 0.00 -0.00 0.01 99 8 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 102 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 103 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.19 0.21 -0.10 104 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.07 105 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 106 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 107 1 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 110 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 111 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 280 281 282 A A A Frequencies -- 3013.7186 3017.3503 3020.3007 Red. masses -- 1.0670 1.0371 1.0812 Frc consts -- 5.7097 5.5633 5.8112 IR Inten -- 48.8215 48.1866 104.3934 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 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 3 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 8 -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 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 8 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -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 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0.36 0.01 0.00 0.03 0.00 -0.00 -0.00 0.00 50 1 0.00 -0.29 0.77 0.00 -0.02 0.05 -0.00 0.02 -0.05 51 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 1 -0.27 -0.07 -0.14 -0.03 -0.01 -0.01 0.02 0.01 0.01 53 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 54 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 1 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 56 1 0.04 0.01 0.01 0.00 0.00 0.00 -0.01 -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 1 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 -0.01 -0.03 -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 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 62 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.01 0.01 -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 1 -0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 67 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 68 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 1 -0.00 -0.06 0.14 0.00 -0.00 0.01 0.00 0.00 -0.00 70 1 -0.09 -0.02 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 71 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 0.01 0.09 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 73 1 0.00 -0.00 0.02 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 79 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 81 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 83 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 84 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 85 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 86 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 -0.01 0.03 -0.01 -0.00 0.00 0.00 88 1 0.04 -0.01 0.06 0.21 -0.08 0.30 -0.00 0.00 -0.00 89 1 -0.05 -0.03 0.01 -0.27 -0.14 0.03 0.00 -0.00 -0.00 90 1 0.02 -0.01 -0.04 0.14 -0.11 -0.25 0.00 -0.00 -0.00 91 6 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 92 1 -0.03 0.01 -0.04 0.19 -0.07 0.27 0.00 -0.00 0.00 93 1 -0.02 0.01 0.04 0.13 -0.09 -0.24 0.00 -0.00 -0.00 94 1 0.01 -0.04 0.00 -0.04 0.28 -0.02 -0.00 0.00 -0.00 95 6 -0.00 0.00 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.00 96 1 0.01 -0.07 0.00 -0.05 0.34 -0.02 -0.00 0.00 -0.00 97 1 0.06 0.03 -0.01 -0.29 -0.15 0.03 -0.00 -0.00 0.00 98 1 -0.05 0.02 -0.07 0.23 -0.08 0.32 0.00 -0.00 0.00 99 8 -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 1 -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 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 104 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 105 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 106 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 108 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 109 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 110 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 111 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 283 284 285 A A A Frequencies -- 3022.2801 3025.0021 3026.5841 Red. masses -- 1.0765 1.0811 1.0786 Frc consts -- 5.7937 5.8287 5.8213 IR Inten -- 128.5849 150.3558 273.6959 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 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 3 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 -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 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 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 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 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 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 24 1 -0.15 -0.03 -0.22 0.06 0.01 0.09 0.14 0.03 0.21 25 1 0.13 -0.00 -0.03 -0.04 -0.00 0.01 -0.10 -0.00 0.02 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 28 1 0.06 -0.25 -0.12 -0.05 0.20 0.10 -0.14 0.54 0.27 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 30 1 0.02 0.01 0.04 0.01 0.00 0.02 0.06 0.01 0.08 31 1 0.00 0.01 -0.01 0.01 0.02 -0.02 0.02 0.07 -0.06 32 6 0.02 -0.02 0.02 0.00 -0.00 0.00 0.02 -0.01 0.02 33 1 -0.06 0.24 0.12 -0.01 0.04 0.02 -0.05 0.21 0.10 34 1 -0.23 -0.05 -0.34 -0.02 -0.00 -0.03 -0.23 -0.05 -0.33 35 6 -0.04 0.00 0.01 0.01 -0.00 -0.00 0.02 0.00 -0.00 36 1 0.48 -0.01 -0.12 -0.14 0.00 0.03 -0.20 0.00 0.05 37 6 -0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.03 0.12 -0.11 -0.00 -0.01 0.01 0.00 0.01 -0.01 39 1 0.04 -0.17 -0.08 -0.01 0.02 0.01 0.01 -0.03 -0.01 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 0.04 -0.00 -0.01 0.02 -0.00 -0.01 0.04 -0.00 -0.01 42 1 -0.01 0.05 0.03 -0.01 0.05 0.02 -0.01 0.05 0.02 43 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 44 1 -0.05 0.00 0.01 -0.04 0.00 0.01 -0.17 0.00 0.04 45 1 0.01 0.03 -0.03 0.01 0.03 -0.03 0.03 0.12 -0.10 46 6 0.02 0.00 0.03 -0.00 0.00 -0.00 0.01 0.00 0.02 47 1 -0.27 -0.06 -0.39 0.01 0.00 0.01 -0.13 -0.03 -0.20 48 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 49 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 50 1 0.00 0.02 -0.04 0.00 -0.02 0.06 -0.00 0.01 -0.02 51 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 52 1 0.03 0.01 0.02 0.08 0.02 0.04 0.07 0.02 0.03 53 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 54 6 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.00 -0.00 -0.00 55 1 0.01 0.09 0.00 0.04 0.24 0.00 0.00 0.02 -0.00 56 1 -0.06 -0.02 -0.03 -0.24 -0.06 -0.12 0.01 0.00 0.00 57 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 58 1 -0.01 0.01 0.01 -0.07 0.04 0.05 0.03 -0.01 -0.02 59 1 -0.00 -0.01 -0.00 -0.02 -0.12 -0.00 0.01 0.05 0.00 60 6 -0.00 0.00 -0.01 -0.00 0.02 -0.06 0.00 -0.01 0.02 61 1 0.00 -0.04 0.11 0.01 -0.28 0.73 -0.00 0.07 -0.18 62 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 63 1 0.02 0.00 0.01 0.07 0.02 0.04 0.01 0.00 0.01 64 1 -0.01 0.01 0.01 -0.05 0.03 0.04 -0.01 0.01 0.01 65 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 66 1 0.00 -0.00 0.01 0.00 -0.02 0.06 -0.00 0.01 -0.03 67 1 0.00 -0.00 -0.00 0.05 -0.03 -0.03 -0.03 0.02 0.02 68 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 69 1 -0.00 -0.00 0.01 -0.00 -0.04 0.10 0.00 0.02 -0.06 70 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.00 0.01 71 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 72 1 -0.00 -0.01 -0.00 -0.04 -0.29 -0.00 0.04 0.27 0.00 73 1 -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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 79 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 80 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 81 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 82 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 83 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 84 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 85 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 86 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 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 90 1 0.00 -0.00 -0.01 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 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 94 1 -0.00 0.01 -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 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 97 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 99 8 -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 1 -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 1 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 104 1 -0.00 0.00 -0.01 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 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 108 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 109 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 110 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 111 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 286 287 288 A A A Frequencies -- 3027.6891 3033.1975 3034.9800 Red. masses -- 1.0838 1.0769 1.0651 Frc consts -- 5.8538 5.8373 5.7803 IR Inten -- 155.7421 135.3432 44.3402 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 3 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 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 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 12 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.02 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 0.05 0.20 20 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.54 0.37 0.01 21 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.03 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 25 1 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.03 -0.12 -0.06 -0.00 0.01 0.01 -0.00 0.02 0.01 29 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 31 1 -0.01 -0.02 0.02 -0.00 -0.01 0.01 0.00 0.01 -0.01 32 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 33 1 0.01 -0.05 -0.03 -0.01 0.03 0.02 0.00 -0.02 -0.01 34 1 0.07 0.01 0.10 -0.06 -0.01 -0.10 0.02 0.00 0.03 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 36 1 0.02 0.00 -0.01 -0.05 0.00 0.01 0.03 -0.00 -0.01 37 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 39 1 -0.00 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 40 6 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 41 1 -0.01 0.00 0.00 -0.03 0.00 0.01 0.01 -0.00 -0.00 42 1 0.00 0.00 0.00 0.02 -0.08 -0.04 -0.00 0.01 0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.05 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 45 1 -0.01 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 46 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.04 0.01 0.06 -0.02 -0.00 -0.03 -0.01 -0.00 -0.01 48 6 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.00 0.00 -0.00 49 1 0.01 0.04 0.00 0.01 0.06 0.00 -0.00 -0.00 -0.00 50 1 -0.00 -0.06 0.17 -0.00 -0.07 0.19 -0.00 -0.00 0.00 51 6 -0.04 -0.01 -0.02 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 52 1 0.50 0.12 0.25 0.54 0.13 0.26 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 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.00 -0.00 0.00 55 1 0.01 0.08 0.00 -0.05 -0.34 -0.00 0.00 0.00 0.00 56 1 -0.09 -0.02 -0.04 0.35 0.08 0.16 -0.00 -0.00 -0.00 57 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 58 1 0.04 -0.02 -0.03 0.06 -0.03 -0.04 0.00 -0.00 -0.00 59 1 0.01 0.05 -0.00 0.02 0.14 -0.00 0.00 0.00 0.00 60 6 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 61 1 0.00 -0.07 0.17 -0.00 0.00 -0.01 -0.00 0.00 -0.00 62 6 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 63 1 0.14 0.03 0.07 -0.08 -0.02 -0.04 -0.00 -0.00 -0.00 64 1 -0.11 0.06 0.08 0.05 -0.03 -0.04 -0.00 0.00 0.00 65 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 66 1 -0.00 0.01 -0.03 0.00 -0.07 0.17 -0.00 0.00 -0.00 67 1 -0.02 0.01 0.02 0.15 -0.09 -0.10 0.00 -0.00 -0.00 68 6 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 69 1 0.00 0.05 -0.14 -0.00 -0.03 0.09 -0.00 0.00 -0.00 70 1 0.05 0.01 0.02 -0.04 -0.01 -0.02 -0.00 -0.00 -0.00 71 6 -0.01 -0.06 -0.00 0.01 0.03 0.00 -0.00 -0.00 0.00 72 1 0.10 0.66 0.01 -0.06 -0.38 -0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 74 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 0.01 0.04 -0.03 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 79 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 80 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 81 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.03 82 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 83 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 84 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.37 -0.21 0.43 85 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.27 -0.20 -0.03 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 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 89 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 90 1 0.00 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 93 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 96 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 97 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 98 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 99 8 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 1 -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 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 104 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 105 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 106 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 108 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 110 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 111 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 289 290 291 A A A Frequencies -- 3035.4846 3041.7661 3042.1948 Red. masses -- 1.0760 1.0727 1.1065 Frc consts -- 5.8412 5.8477 6.0333 IR Inten -- 92.0951 21.7231 33.5988 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 3 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 8 -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 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -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 1 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 20 1 -0.03 -0.02 -0.00 -0.01 -0.01 -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 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.11 0.02 0.16 0.01 0.00 0.01 -0.01 -0.00 -0.01 25 1 -0.08 0.00 0.02 -0.00 0.00 0.00 -0.03 0.00 0.01 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.07 0.27 0.13 -0.00 0.02 0.01 -0.00 0.02 0.01 29 6 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 1 0.07 0.02 0.10 0.01 0.00 0.02 0.05 0.01 0.08 31 1 0.05 0.18 -0.15 -0.00 -0.01 0.01 -0.01 -0.06 0.05 32 6 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.06 -0.25 -0.12 0.01 -0.01 -0.01 0.00 -0.00 -0.00 34 1 0.28 0.05 0.41 -0.02 -0.00 -0.04 0.01 0.00 0.02 35 6 -0.05 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.54 -0.01 -0.13 0.01 -0.00 -0.00 0.00 -0.00 -0.00 37 6 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.05 -0.01 38 1 0.02 0.09 -0.08 0.01 0.04 -0.04 -0.07 -0.24 0.22 39 1 0.04 -0.14 -0.07 -0.01 0.03 0.01 0.08 -0.30 -0.15 40 6 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 41 1 0.10 -0.00 -0.03 -0.07 0.00 0.02 -0.01 0.00 0.00 42 1 -0.03 0.14 0.07 0.04 -0.16 -0.08 -0.00 0.02 0.01 43 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.06 -0.04 0.04 44 1 -0.13 0.00 0.03 -0.01 0.00 0.00 0.59 -0.02 -0.14 45 1 0.01 0.06 -0.05 0.00 0.02 -0.01 0.10 0.46 -0.39 46 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 47 1 -0.10 -0.02 -0.14 -0.03 -0.01 -0.04 -0.00 -0.00 -0.01 48 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 49 1 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 50 1 -0.00 -0.02 0.05 -0.00 0.05 -0.15 -0.00 0.00 -0.00 51 6 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 0.00 52 1 0.05 0.01 0.02 -0.23 -0.05 -0.11 -0.01 -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 -0.04 0.03 -0.02 -0.00 0.00 -0.00 55 1 -0.01 -0.05 0.00 -0.06 -0.46 -0.00 -0.00 -0.01 0.00 56 1 0.05 0.01 0.02 0.48 0.11 0.22 0.01 0.00 0.00 57 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 58 1 -0.00 -0.00 -0.00 -0.11 0.06 0.08 0.00 -0.00 -0.00 59 1 0.00 0.02 0.00 -0.02 -0.13 -0.00 -0.00 -0.01 -0.00 60 6 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 61 1 -0.00 -0.00 0.01 0.00 -0.15 0.40 0.00 -0.00 0.01 62 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 63 1 -0.01 -0.00 -0.00 0.08 0.02 0.04 0.00 0.00 0.00 64 1 0.00 -0.00 -0.00 -0.13 0.08 0.10 -0.00 0.00 0.00 65 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 66 1 0.00 -0.00 0.01 -0.00 0.03 -0.07 0.00 -0.00 0.00 67 1 0.01 -0.01 -0.01 -0.09 0.06 0.06 -0.00 0.00 0.00 68 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 69 1 -0.00 -0.00 0.01 0.00 0.05 -0.14 0.00 0.00 -0.00 70 1 -0.01 -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 -0.02 0.00 -0.00 -0.00 -0.00 72 1 -0.00 -0.03 -0.00 0.03 0.22 0.00 0.00 0.01 0.00 73 1 0.00 -0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 79 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 83 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 84 1 0.03 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.00 85 1 -0.02 0.01 0.00 0.01 -0.01 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 89 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 90 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 91 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 92 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 94 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 96 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 97 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 99 8 -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 1 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 104 1 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 107 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 108 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 109 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 110 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 111 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 292 293 294 A A A Frequencies -- 3043.2460 3044.1505 3045.3342 Red. masses -- 1.1058 1.0645 1.1065 Frc consts -- 6.0341 5.8121 6.0458 IR Inten -- 64.8108 94.7759 41.9095 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 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 3 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 -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 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 8 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.04 -0.00 -0.03 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 19 1 -0.01 0.00 0.01 -0.21 0.07 0.26 -0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.50 0.34 0.01 0.01 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 1 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.03 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.01 0.02 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.01 30 1 0.22 0.06 0.32 -0.01 -0.00 -0.02 -0.04 -0.01 -0.05 31 1 -0.07 -0.25 0.21 0.00 0.01 -0.01 0.01 0.04 -0.04 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 0.01 -0.04 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 34 1 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 35 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 37 6 0.00 -0.07 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.11 0.40 -0.36 -0.00 -0.01 0.01 0.00 0.00 -0.00 39 1 -0.12 0.46 0.23 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 1 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 42 1 0.01 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 43 6 -0.02 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.23 -0.01 -0.06 -0.00 0.00 0.00 0.02 -0.00 -0.01 45 1 0.05 0.20 -0.17 -0.00 -0.00 0.00 0.00 0.02 -0.01 46 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.02 -0.00 -0.03 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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.00 50 1 0.00 -0.01 0.02 -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 1 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 53 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 55 1 0.00 0.03 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 56 1 -0.03 -0.01 -0.02 0.01 0.00 0.01 -0.03 -0.00 -0.01 57 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.03 58 1 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.47 0.26 0.33 59 1 0.00 0.03 0.00 -0.00 -0.02 -0.00 0.09 0.60 0.00 60 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.00 0.01 -0.03 0.00 -0.00 0.01 0.00 -0.01 0.02 62 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 63 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.14 0.04 0.07 64 1 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.10 -0.06 -0.08 65 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.04 66 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.11 -0.28 67 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.20 -0.12 -0.14 68 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 69 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 70 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 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 1 -0.00 -0.02 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 73 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 74 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 75 6 -0.00 -0.00 0.00 -0.01 -0.03 0.04 -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 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 79 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 80 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 81 1 0.00 -0.00 0.00 0.05 -0.02 0.05 0.00 -0.00 0.00 82 1 0.00 0.00 0.00 0.02 0.02 0.15 0.00 0.00 0.00 83 1 0.00 0.00 -0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 84 1 0.01 0.01 -0.01 0.37 0.21 -0.43 0.00 0.00 -0.01 85 1 -0.01 0.01 0.00 -0.27 0.20 0.03 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 89 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 90 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 91 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 92 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 96 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 97 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 98 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 99 8 -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 1 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 104 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 105 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 107 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 108 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 109 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 110 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 111 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 295 296 297 A A A Frequencies -- 3045.8616 3045.9583 3048.4620 Red. masses -- 1.1053 1.1065 1.1053 Frc consts -- 6.0413 6.0487 6.0521 IR Inten -- 125.5137 46.1486 158.6562 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 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 3 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 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 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.01 0.01 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 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 25 1 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 29 6 -0.02 0.03 -0.07 -0.00 0.00 -0.01 -0.00 -0.00 0.00 30 1 0.33 0.08 0.48 0.05 0.01 0.08 -0.00 -0.00 -0.00 31 1 -0.12 -0.43 0.36 -0.02 -0.07 0.06 0.00 0.01 -0.01 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 33 1 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 34 1 0.02 0.00 0.02 0.01 0.00 0.01 -0.00 -0.00 -0.01 35 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 36 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 37 6 0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 38 1 -0.06 -0.21 0.20 -0.01 -0.03 0.03 0.00 0.01 -0.01 39 1 0.06 -0.24 -0.12 0.01 -0.04 -0.02 -0.00 0.00 0.00 40 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.04 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.01 42 1 -0.02 0.06 0.03 0.00 -0.01 -0.00 0.01 -0.04 -0.02 43 6 0.02 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.22 0.01 0.05 -0.03 0.00 0.01 -0.00 0.00 0.00 45 1 -0.04 -0.19 0.16 -0.01 -0.03 0.02 0.00 0.01 -0.00 46 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 49 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 50 1 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.02 51 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 52 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 53 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 54 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 55 1 -0.00 -0.01 -0.00 -0.00 -0.03 0.00 -0.00 -0.05 0.00 56 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.02 57 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.04 0.01 58 1 -0.03 0.01 0.02 -0.09 0.05 0.06 0.24 -0.13 -0.17 59 1 0.00 0.03 0.00 0.02 0.11 -0.00 -0.04 -0.29 -0.00 60 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 61 1 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 62 6 0.01 -0.00 -0.00 -0.06 0.01 0.00 -0.06 0.01 0.00 63 1 -0.04 -0.01 -0.02 0.43 0.11 0.22 0.42 0.10 0.21 64 1 -0.04 0.03 0.03 0.34 -0.21 -0.25 0.34 -0.21 -0.26 65 6 -0.01 0.00 0.01 0.03 -0.00 -0.06 -0.02 0.00 0.05 66 1 -0.00 0.04 -0.10 0.01 -0.18 0.45 -0.01 0.14 -0.37 67 1 0.07 -0.04 -0.05 -0.35 0.21 0.24 0.31 -0.19 -0.21 68 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 69 1 0.00 0.00 -0.00 0.00 0.01 -0.03 0.00 0.01 -0.04 70 1 0.01 0.00 0.00 -0.07 -0.02 -0.03 -0.02 -0.00 -0.01 71 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 72 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 73 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 80 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 81 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 83 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 84 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 85 1 -0.01 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 89 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 90 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 91 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 92 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 94 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 95 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 96 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 97 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 99 8 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 1 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 105 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 106 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 107 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 108 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 109 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 110 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 111 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 298 299 300 A A A Frequencies -- 3049.9750 3050.4163 3053.7575 Red. masses -- 1.0619 1.0613 1.0675 Frc consts -- 5.8198 5.8184 5.8655 IR Inten -- 30.3466 36.6638 31.1433 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 3 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 -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 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 8 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 1 0.01 -0.00 0.01 -0.04 0.03 -0.04 -0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 0.02 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -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 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.05 0.03 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 0.01 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.07 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.05 -0.02 29 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 31 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.01 -0.10 35 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.00 0.01 37 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 39 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.10 0.05 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.06 -0.02 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.42 -0.01 -0.11 42 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.16 0.72 0.34 43 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.00 -0.02 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 46 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.09 0.02 0.14 48 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 53 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 54 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 55 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 56 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.21 0.05 0.10 57 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 58 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 59 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 60 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 61 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 62 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 64 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 66 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 67 1 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 0.01 -0.00 0.01 69 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.06 70 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.02 -0.04 71 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 72 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 73 1 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 0.05 0.03 -0.01 -0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 0.02 -0.04 0.00 0.00 -0.00 0.00 78 1 -0.03 -0.01 -0.02 -0.47 -0.12 -0.34 0.00 0.00 0.00 79 1 -0.00 -0.01 0.03 -0.07 -0.20 0.48 0.00 0.00 -0.00 80 1 0.00 0.01 0.01 0.08 0.30 0.26 0.00 0.00 0.00 81 1 -0.01 0.01 -0.01 -0.28 0.13 -0.31 -0.00 0.00 -0.00 82 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 83 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 84 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 85 1 -0.00 0.00 0.00 -0.01 0.01 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 89 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 90 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 91 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 92 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 94 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 96 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 97 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 98 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 99 8 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 1 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 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 104 1 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 105 6 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 106 1 0.12 -0.29 0.31 -0.01 0.01 -0.01 -0.00 0.00 -0.00 107 1 0.41 0.39 -0.08 -0.02 -0.02 0.00 -0.00 -0.00 0.00 108 6 0.03 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 -0.03 0.42 -0.03 0.00 -0.02 0.00 -0.00 0.00 -0.00 110 1 -0.32 -0.18 0.38 0.02 0.01 -0.02 -0.00 -0.00 0.00 111 1 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 301 302 303 A A A Frequencies -- 3057.2877 3059.0394 3059.8376 Red. masses -- 1.0643 1.1020 1.0621 Frc consts -- 5.8612 6.0755 5.8590 IR Inten -- 38.5095 65.5436 24.9292 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 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 3 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 8 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 -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 1 -0.05 0.04 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.04 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 17 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.03 -0.01 -0.04 20 1 -0.05 -0.04 -0.00 0.00 0.00 -0.00 -0.06 -0.04 -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 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 25 1 -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 1 -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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 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 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 34 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 35 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 1 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 40 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 -0.00 0.05 -0.00 -0.01 0.00 0.00 -0.00 42 1 -0.00 0.00 0.00 -0.02 0.07 0.03 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 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 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 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 48 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 1 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 50 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 53 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 54 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 55 1 -0.00 -0.00 -0.00 -0.01 -0.08 -0.00 -0.00 -0.00 0.00 56 1 0.00 0.00 0.00 0.04 0.01 0.02 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 60 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 61 1 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 62 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 63 1 -0.00 -0.00 -0.00 0.07 0.02 0.04 0.00 0.00 0.00 64 1 0.00 -0.00 -0.00 0.03 -0.02 -0.02 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 1 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 67 1 0.00 -0.00 -0.00 -0.03 0.01 0.02 0.00 -0.00 -0.00 68 6 0.00 0.00 0.00 -0.06 -0.00 -0.07 -0.00 0.00 -0.00 69 1 0.00 0.00 -0.01 -0.01 -0.17 0.44 -0.00 -0.00 0.00 70 1 -0.01 -0.00 -0.01 0.76 0.17 0.35 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 1 -0.00 -0.00 -0.00 0.01 0.05 0.00 -0.00 -0.00 -0.00 73 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.03 75 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 76 6 0.04 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 77 6 -0.03 0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 -0.40 -0.10 -0.29 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 79 1 -0.04 -0.12 0.29 -0.00 -0.00 0.01 -0.00 -0.00 0.01 80 1 -0.09 -0.33 -0.29 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 81 1 0.41 -0.20 0.46 0.01 -0.00 0.01 0.02 -0.01 0.02 82 1 -0.01 -0.01 -0.04 -0.00 -0.00 -0.01 0.09 0.13 0.72 83 1 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.53 0.16 -0.33 84 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.08 -0.05 0.09 85 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.03 0.02 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 89 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 90 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 91 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 92 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 94 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 96 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 97 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 98 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 99 8 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 1 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 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 104 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 105 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 106 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.02 107 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.03 -0.01 108 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 109 1 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 110 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.01 -0.03 111 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 304 305 306 A A A Frequencies -- 3060.5755 3072.2956 3074.1742 Red. masses -- 1.0633 1.1008 1.1014 Frc consts -- 5.8684 6.1216 6.1326 IR Inten -- 43.5218 77.5911 46.5887 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 3 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 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 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 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 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 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 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -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 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -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 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.09 -0.00 -0.01 24 1 0.00 0.00 0.00 -0.03 -0.01 -0.05 0.23 0.05 0.37 25 1 -0.00 -0.00 0.00 -0.12 0.00 0.03 0.85 -0.01 -0.23 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 29 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 31 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 32 6 -0.00 0.00 -0.00 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.12 0.43 0.20 -0.01 0.04 0.02 34 1 0.00 0.00 0.00 0.19 0.03 0.28 0.03 0.00 0.04 35 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 37 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 40 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 0.01 42 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.06 0.03 43 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.01 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -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 -0.01 -0.07 0.02 -0.00 -0.01 0.00 49 1 0.00 0.00 0.00 0.11 0.71 0.04 0.02 0.10 0.01 50 1 0.00 -0.00 0.00 -0.00 0.10 -0.28 -0.00 0.01 -0.04 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 1 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 54 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 55 1 -0.00 -0.00 0.00 0.01 0.08 -0.00 0.00 0.02 -0.00 56 1 -0.00 -0.00 -0.00 0.07 0.01 0.03 0.03 0.01 0.01 57 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 1 -0.00 -0.00 0.00 0.01 0.03 -0.00 0.00 0.01 -0.00 60 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 61 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 66 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 67 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 70 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 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 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 73 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 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 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 79 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 80 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 81 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 1 0.01 0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 83 1 0.04 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 84 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 85 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 86 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 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 89 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 90 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -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 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 96 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 97 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 98 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 99 8 -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 1 0.01 0.01 -0.01 -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 1 0.03 0.03 -0.01 0.00 0.00 -0.00 -0.02 -0.03 0.01 104 1 -0.01 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.02 105 6 0.04 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 106 1 -0.11 0.27 -0.30 0.00 -0.00 0.00 -0.00 0.00 -0.00 107 1 -0.38 -0.36 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 108 6 0.03 -0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 109 1 -0.04 0.48 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.00 110 1 -0.33 -0.19 0.39 0.00 0.00 0.00 0.00 0.00 -0.00 111 1 0.01 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 307 308 309 A A A Frequencies -- 3080.4498 3087.5826 3090.7074 Red. masses -- 1.1017 1.0992 1.1052 Frc consts -- 6.1592 6.1739 6.2201 IR Inten -- 35.1298 16.6112 6.8751 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 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 3 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 8 -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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 8 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.03 19 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.24 0.09 0.33 20 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.16 -0.11 -0.01 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 -0.00 -0.02 0.00 0.01 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 1 -0.00 0.00 0.00 -0.00 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 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 6 0.00 0.04 0.04 0.00 0.04 0.03 -0.00 0.00 0.00 33 1 0.11 -0.42 -0.20 0.12 -0.45 -0.21 0.00 -0.00 -0.00 34 1 -0.15 -0.02 -0.22 -0.14 -0.02 -0.20 -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 1 0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.00 0.00 -0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 39 1 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.00 -0.00 -0.00 40 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 41 1 0.06 -0.00 -0.02 -0.14 0.00 0.04 -0.00 -0.00 0.00 42 1 -0.01 0.03 0.01 0.01 -0.06 -0.03 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 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 45 1 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 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 48 6 -0.01 -0.04 0.01 -0.00 -0.03 0.01 0.00 0.00 -0.00 49 1 0.07 0.47 0.02 0.05 0.31 0.02 -0.00 -0.00 -0.00 50 1 -0.00 0.06 -0.17 -0.00 0.03 -0.09 -0.00 -0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 1 0.02 0.01 0.01 0.01 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 0.04 0.05 0.02 -0.04 -0.05 -0.01 -0.00 -0.00 -0.00 55 1 -0.06 -0.46 -0.00 0.07 0.58 0.00 0.00 0.00 0.00 56 1 -0.40 -0.08 -0.19 0.38 0.08 0.18 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 1 0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 59 1 0.00 0.01 -0.00 0.01 0.03 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 62 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 63 1 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 66 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 67 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 69 1 0.00 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 70 1 -0.03 -0.01 -0.02 0.02 0.01 0.01 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 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 73 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 74 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 75 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.03 0.03 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 79 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 80 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.03 81 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 82 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.03 0.17 83 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.02 0.03 84 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.21 0.13 -0.25 85 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.62 -0.48 -0.05 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 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.02 89 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 90 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 91 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 94 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 96 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 97 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 98 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 99 8 -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 1 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 104 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 105 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 106 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 107 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 108 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 109 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 110 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 111 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 310 311 312 A A A Frequencies -- 3092.5490 3093.2040 3095.2828 Red. masses -- 1.1051 1.1050 1.1074 Frc consts -- 6.2273 6.2291 6.2509 IR Inten -- 4.2897 5.8175 10.4706 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 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 8 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 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 8 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 0.01 0.02 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.19 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 14 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -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 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -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 1 -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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 -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 1 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 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0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 58 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 60 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 61 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 62 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 66 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 67 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 69 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 70 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 71 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 73 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 74 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 -0.01 0.00 0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.08 77 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.04 78 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.39 0.10 0.27 79 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 -0.26 0.62 80 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.33 -0.27 81 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.15 0.08 -0.17 82 1 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 83 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 84 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 0.01 -0.02 85 1 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.05 -0.04 -0.00 86 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 87 6 0.01 0.01 0.03 -0.04 -0.01 -0.05 0.00 0.00 -0.00 88 1 -0.15 0.05 -0.21 0.30 -0.12 0.43 -0.00 0.00 -0.00 89 1 -0.09 -0.05 0.02 0.30 0.16 -0.04 -0.00 -0.00 0.00 90 1 0.10 -0.07 -0.17 -0.16 0.11 0.26 -0.00 0.00 0.00 91 6 -0.02 0.03 -0.07 -0.00 0.01 0.01 0.00 -0.00 0.00 92 1 0.37 -0.12 0.51 -0.01 0.01 -0.02 -0.00 0.00 -0.00 93 1 -0.18 0.13 0.30 0.04 -0.03 -0.08 0.00 -0.00 -0.00 94 1 0.05 -0.38 0.02 0.01 -0.07 0.01 -0.00 0.00 -0.00 95 6 0.02 -0.02 0.02 0.05 -0.03 0.03 0.00 -0.00 0.00 96 1 -0.04 0.26 -0.01 -0.04 0.35 -0.02 -0.00 0.00 -0.00 97 1 -0.08 -0.05 0.01 -0.24 -0.13 0.03 -0.00 -0.00 0.00 98 1 -0.17 0.06 -0.24 -0.28 0.10 -0.41 -0.00 0.00 -0.00 99 8 -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 1 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 104 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 105 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 106 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 107 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 108 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 109 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 110 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 111 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 313 314 315 A A A Frequencies -- 3097.1545 3097.7417 3100.8675 Red. masses -- 1.1038 1.1094 1.1058 Frc consts -- 6.2384 6.2726 6.2645 IR Inten -- 101.9591 4.0942 17.9629 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 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 3 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 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 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 20 1 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 1 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 1 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 -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 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 -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 1 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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 50 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 55 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 57 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 60 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 61 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 62 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 64 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 66 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 67 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 68 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 69 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 71 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 73 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 74 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 80 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 81 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 83 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 84 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 85 1 -0.01 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 0.03 0.01 0.05 0.00 0.00 0.00 -0.03 -0.00 0.01 88 1 -0.25 0.10 -0.35 -0.00 0.00 -0.00 0.02 -0.01 0.03 89 1 -0.23 -0.12 0.03 -0.00 -0.00 0.00 0.20 0.11 -0.02 90 1 0.13 -0.10 -0.23 0.00 -0.00 -0.00 0.08 -0.06 -0.14 91 6 0.01 -0.02 0.05 0.00 -0.00 0.00 0.03 -0.07 -0.04 92 1 -0.24 0.08 -0.33 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 93 1 0.12 -0.09 -0.21 0.00 -0.00 -0.00 -0.30 0.21 0.53 94 1 -0.03 0.23 -0.01 -0.00 0.00 -0.00 -0.08 0.66 -0.06 95 6 0.04 -0.03 0.03 0.00 -0.00 0.00 0.02 0.01 0.00 96 1 -0.05 0.37 -0.02 -0.00 0.00 -0.00 0.01 -0.09 0.01 97 1 -0.14 -0.08 0.02 -0.00 -0.00 0.00 -0.18 -0.09 0.02 98 1 -0.25 0.08 -0.36 -0.00 0.00 -0.00 -0.04 0.02 -0.07 99 8 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 1 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 102 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 103 1 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 104 1 -0.00 0.00 -0.00 0.02 -0.02 0.10 0.00 -0.00 0.00 105 6 -0.00 -0.00 0.00 0.01 0.05 -0.04 0.00 0.00 -0.00 106 1 -0.00 0.00 -0.00 0.16 -0.35 0.39 0.00 -0.00 0.00 107 1 0.00 0.00 -0.00 -0.29 -0.27 0.05 -0.00 -0.00 0.00 108 6 0.00 0.00 -0.00 -0.02 -0.06 0.03 -0.00 -0.00 0.00 109 1 0.00 -0.00 0.00 -0.05 0.55 -0.04 -0.00 0.00 -0.00 110 1 -0.00 -0.00 0.00 0.28 0.15 -0.33 0.00 0.00 -0.00 111 1 -0.00 -0.00 -0.00 0.01 0.06 0.03 -0.00 -0.00 -0.00 316 317 318 A A A Frequencies -- 3103.2102 3104.8207 3108.2494 Red. masses -- 1.1052 1.1048 1.1062 Frc consts -- 6.2709 6.2751 6.2970 IR Inten -- 36.3900 48.0082 19.3664 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 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 3 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -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 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 8 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 0.01 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.06 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 0.00 -0.05 19 1 0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.44 0.16 0.59 20 1 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.29 -0.20 -0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 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 1 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -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 1 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 -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 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 42 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 43 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 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 1 -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 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 58 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 61 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 62 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 63 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 64 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 66 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 67 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 68 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 69 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 70 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 71 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 72 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 73 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 74 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 75 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.01 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 77 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 78 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.02 0.05 79 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.09 80 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.11 0.09 81 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 -0.04 0.08 82 1 0.00 0.00 0.02 -0.01 -0.01 -0.04 -0.03 -0.04 -0.21 83 1 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.16 0.05 -0.10 84 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.12 -0.07 0.15 85 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.26 0.20 0.02 86 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 6 0.06 0.00 -0.05 -0.05 -0.01 0.02 0.00 0.00 -0.00 88 1 0.03 -0.01 0.03 0.03 -0.01 0.06 -0.00 0.00 -0.00 89 1 -0.47 -0.25 0.04 0.37 0.20 -0.04 -0.03 -0.02 0.00 90 1 -0.26 0.20 0.47 0.15 -0.12 -0.28 -0.01 0.01 0.02 91 6 0.01 -0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 92 1 0.01 -0.01 0.02 -0.02 0.01 -0.03 0.00 -0.00 0.00 93 1 -0.12 0.08 0.21 0.00 -0.00 -0.00 -0.00 0.00 0.00 94 1 -0.03 0.23 -0.02 -0.00 0.04 -0.00 -0.00 0.00 -0.00 95 6 -0.02 -0.04 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 96 1 -0.05 0.34 -0.02 -0.08 0.48 -0.03 0.00 -0.00 0.00 97 1 0.33 0.16 -0.04 0.59 0.29 -0.07 -0.00 -0.00 0.00 98 1 0.00 -0.01 0.01 0.06 -0.03 0.10 -0.00 0.00 -0.00 99 8 -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 1 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 104 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 105 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 106 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 107 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 108 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 109 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 110 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 319 320 321 A A A Frequencies -- 3108.9072 3110.7680 3113.1043 Red. masses -- 1.1008 1.1073 1.1074 Frc consts -- 6.2687 6.3130 6.3233 IR Inten -- 23.3049 59.6674 54.1777 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 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 3 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 8 -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 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.06 -0.16 -0.00 -0.00 -0.01 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 0.02 -0.01 0.04 -0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.06 0.00 0.01 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 19 1 0.01 -0.00 -0.01 0.12 -0.04 -0.16 0.00 -0.00 -0.00 20 1 0.01 0.00 0.00 0.05 0.04 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 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.05 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -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 1 0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 6 -0.08 0.03 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 0.84 -0.00 -0.22 0.00 -0.00 -0.00 -0.01 -0.00 0.00 42 1 0.09 -0.41 -0.19 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 1 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 1 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 1 0.01 0.00 0.01 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 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 -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 1 -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 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 55 1 0.01 0.10 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 56 1 0.04 0.01 0.02 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 60 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 61 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 62 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 66 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 67 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 68 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 69 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 70 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 71 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 73 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 74 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 75 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 76 6 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 -0.00 77 6 0.00 0.00 0.00 -0.04 -0.03 -0.07 0.00 0.00 0.00 78 1 -0.00 -0.00 -0.00 0.26 0.07 0.18 -0.00 -0.00 -0.00 79 1 0.00 0.00 -0.00 -0.05 -0.12 0.28 -0.00 -0.00 0.00 80 1 -0.00 -0.00 -0.00 0.12 0.48 0.40 -0.00 -0.00 -0.00 81 1 -0.00 0.00 -0.00 0.34 -0.18 0.37 0.00 -0.00 0.00 82 1 0.00 0.00 0.00 0.01 0.01 0.06 -0.00 -0.00 -0.00 83 1 -0.00 -0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 -0.00 84 1 0.00 0.00 -0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 85 1 0.01 -0.00 -0.00 0.05 -0.04 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 90 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 94 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 95 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 96 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 97 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 98 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 99 8 -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 0.01 101 1 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.02 0.02 -0.02 102 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 103 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 104 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.12 105 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.06 0.04 106 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.16 0.36 -0.40 107 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.33 0.30 -0.06 108 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.05 0.03 109 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.05 0.51 -0.03 110 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.26 0.14 -0.31 111 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.04 322 323 324 A A A Frequencies -- 3118.1222 3128.1368 3137.5715 Red. masses -- 1.1072 1.0975 1.0976 Frc consts -- 6.3424 6.3276 6.3664 IR Inten -- 31.4746 29.4269 33.7056 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 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 8 -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 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 8 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 -0.01 -0.02 -0.08 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.13 -0.10 0.11 0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.01 0.35 0.87 -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 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 -0.04 0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.04 -0.02 16 1 -0.03 -0.10 0.03 -0.00 -0.00 0.00 -0.11 -0.43 0.13 17 1 0.04 -0.00 -0.03 0.00 0.00 -0.00 -0.07 0.00 0.05 18 6 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.10 -0.04 -0.13 -0.01 0.00 0.01 -0.01 0.00 0.01 20 1 0.08 0.06 0.00 -0.01 -0.01 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -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 1 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -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 1 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 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 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 -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 1 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 50 1 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 54 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 55 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 59 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 60 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 62 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 65 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 66 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 67 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 68 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 69 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 72 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 73 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 74 6 -0.04 -0.01 0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 75 6 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 76 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 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 1 0.00 0.00 0.00 0.12 0.03 0.08 -0.00 -0.00 -0.00 79 1 -0.00 -0.00 0.00 -0.03 -0.08 0.19 -0.00 -0.00 0.00 80 1 0.00 0.01 0.01 0.01 0.02 0.02 -0.00 -0.00 -0.00 81 1 0.01 -0.01 0.01 0.03 -0.02 0.04 -0.00 0.00 -0.00 82 1 -0.08 -0.10 -0.56 -0.00 -0.00 -0.01 0.00 0.00 0.02 83 1 0.60 0.18 -0.35 0.00 0.00 -0.00 -0.04 -0.01 0.02 84 1 0.13 0.08 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 85 1 0.16 -0.12 -0.01 -0.00 0.00 0.00 -0.01 0.01 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 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 89 1 -0.03 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 90 1 -0.01 0.01 0.02 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 96 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 97 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 98 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 99 8 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 -0.01 -0.00 101 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 102 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.07 103 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.12 -0.12 0.05 104 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.16 -0.18 0.81 105 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 106 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 108 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 109 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 0.00 110 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.04 0.09 111 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.07 0.04 325 326 327 A A A Frequencies -- 3140.1975 3147.0737 3148.3175 Red. masses -- 1.0967 1.0953 1.0956 Frc consts -- 6.3716 6.3913 6.3984 IR Inten -- 8.2967 20.8211 4.8752 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 3 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 8 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 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 8 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.03 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.06 -0.03 0.13 14 1 -0.00 -0.00 0.00 0.12 -0.00 -0.01 0.97 -0.01 -0.10 15 6 -0.03 -0.07 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.20 0.80 -0.25 -0.00 -0.01 0.00 0.00 0.00 -0.00 17 1 0.12 -0.00 -0.09 -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 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 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 1 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 1 -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 1 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 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 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 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 1 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 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 53 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 56 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 60 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 61 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 62 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 64 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 66 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 67 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 68 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 69 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 73 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.01 -0.00 0.01 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 -0.01 78 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 79 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 80 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 81 1 -0.00 0.00 0.00 0.00 -0.00 0.01 0.04 -0.02 0.05 82 1 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 83 1 0.07 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 84 1 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 85 1 0.01 -0.01 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 89 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 90 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 91 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 94 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 95 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 96 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 97 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 98 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 99 8 -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 -0.02 -0.08 -0.03 0.00 0.01 0.00 101 1 0.01 0.01 -0.01 0.09 0.08 -0.09 -0.01 -0.01 0.01 102 6 -0.00 0.01 -0.04 0.00 -0.00 0.01 -0.00 0.00 -0.00 103 1 -0.06 -0.06 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 104 1 0.09 -0.10 0.43 -0.02 0.02 -0.09 0.00 -0.00 0.01 105 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 106 1 -0.00 -0.00 0.00 -0.01 0.03 -0.03 0.00 -0.00 0.00 107 1 -0.01 -0.01 0.00 0.07 0.06 -0.01 -0.01 -0.01 0.00 108 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 109 1 0.00 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 110 1 -0.04 -0.02 0.04 0.02 0.01 -0.02 -0.00 -0.00 0.00 111 1 0.01 0.05 0.02 0.11 0.87 0.41 -0.01 -0.11 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 3 and mass 7.01600 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 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 1 and mass 1.00783 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 1 and mass 1.00783 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 1 and mass 1.00783 Atom 83 has atomic number 1 and mass 1.00783 Atom 84 has atomic number 1 and mass 1.00783 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 6 and mass 12.00000 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 6 and mass 12.00000 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 1 and mass 1.00783 Atom 94 has atomic number 1 and mass 1.00783 Atom 95 has atomic number 6 and mass 12.00000 Atom 96 has atomic number 1 and mass 1.00783 Atom 97 has atomic number 1 and mass 1.00783 Atom 98 has atomic number 1 and mass 1.00783 Atom 99 has atomic number 8 and mass 15.99491 Atom 100 has atomic number 6 and mass 12.00000 Atom 101 has atomic number 1 and mass 1.00783 Atom 102 has atomic number 6 and mass 12.00000 Atom 103 has atomic number 1 and mass 1.00783 Atom 104 has atomic number 1 and mass 1.00783 Atom 105 has atomic number 6 and mass 12.00000 Atom 106 has atomic number 1 and mass 1.00783 Atom 107 has atomic number 1 and mass 1.00783 Atom 108 has atomic number 6 and mass 12.00000 Atom 109 has atomic number 1 and mass 1.00783 Atom 110 has atomic number 1 and mass 1.00783 Atom 111 has atomic number 1 and mass 1.00783 Molecular mass: 632.49921 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99991 -0.00231 0.01310 Y 0.00242 0.99996 -0.00824 Z -0.01309 0.00827 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00343 0.00294 0.00262 Rotational constants (GHZ): 0.07137 0.06134 0.05459 1 imaginary frequencies ignored. Zero-point vibrational energy 2605493.8 (Joules/Mol) 622.72796 (Kcal/Mol) Warning -- explicit consideration of 73 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.37 26.89 34.25 36.60 40.46 (Kelvin) 41.47 45.62 54.40 55.16 61.07 67.14 71.30 80.04 82.16 86.94 91.78 105.04 107.41 113.06 127.65 139.00 150.86 156.88 175.00 180.23 187.68 192.61 196.95 205.34 216.05 234.71 241.18 274.01 286.77 335.95 352.42 366.96 383.52 416.14 418.80 419.41 421.93 436.64 455.20 459.33 469.38 473.92 478.96 499.41 504.16 516.05 540.25 545.35 548.45 579.29 588.69 592.11 593.77 595.30 612.28 647.50 651.90 657.73 658.19 666.27 689.06 694.75 738.93 780.16 805.68 811.64 852.60 890.53 911.58 941.88 949.47 951.35 953.18 954.14 954.72 958.39 989.76 997.20 1015.93 1060.59 1073.16 1116.31 1134.17 1153.66 1163.48 1170.45 1184.58 1188.56 1196.30 1203.75 1221.64 1261.50 1262.30 1274.33 1278.04 1294.68 1297.96 1299.09 1301.05 1302.20 1303.86 1318.06 1318.40 1325.50 1326.10 1337.17 1338.24 1350.59 1353.28 1356.54 1359.76 1362.52 1363.42 1369.52 1371.63 1378.76 1380.96 1381.24 1398.80 1405.39 1413.87 1415.65 1423.39 1429.16 1431.59 1432.69 1437.23 1443.46 1511.72 1512.67 1512.79 1513.72 1514.84 1523.55 1524.69 1525.20 1527.14 1532.94 1538.39 1549.95 1574.04 1601.06 1602.02 1605.00 1609.72 1612.98 1616.02 1620.07 1620.84 1627.56 1629.70 1630.12 1630.83 1658.64 1663.38 1673.21 1681.67 1686.47 1716.85 1719.53 1728.42 1738.24 1740.38 1745.92 1754.74 1755.47 1770.21 1772.31 1774.59 1780.22 1786.61 1800.80 1812.87 1813.92 1834.69 1840.30 1844.20 1847.56 1850.84 1854.22 1862.32 1865.83 1896.41 1897.01 1899.97 1900.33 1905.22 1906.40 1906.82 1909.22 1909.56 1912.72 1917.89 1937.85 1939.73 1943.22 1944.24 1945.99 1948.37 1948.94 1951.81 1952.18 1956.46 1971.00 1972.63 1978.60 1986.88 1991.42 1992.05 1993.54 1995.73 1998.01 1999.14 2004.03 2008.47 2016.90 2018.46 2019.09 2020.90 2021.13 2028.32 2033.36 2037.97 2055.80 2094.45 2102.09 2102.45 2102.92 2104.08 2105.42 2107.61 2111.87 2113.15 2115.91 2120.69 2121.64 2122.00 2122.72 2123.07 2124.14 2125.29 2127.92 2132.51 2135.15 2136.21 2139.23 2146.77 2148.56 2151.96 2153.77 2156.66 2160.65 2171.35 2172.66 2191.76 2304.25 3339.90 4062.57 4271.10 4293.55 4297.27 4314.88 4316.19 4318.36 4318.37 4319.20 4320.25 4321.47 4322.40 4329.34 4331.19 4332.03 4334.40 4336.07 4341.29 4345.54 4348.39 4352.30 4354.58 4356.17 4364.09 4366.66 4367.39 4376.42 4377.04 4378.55 4379.85 4381.56 4382.32 4382.45 4386.06 4388.23 4388.87 4393.68 4398.76 4401.28 4402.42 4403.49 4420.35 4423.05 4432.08 4442.34 4446.84 4449.49 4450.43 4453.42 4456.11 4456.96 4461.46 4464.83 4467.14 4472.08 4473.02 4475.70 4479.06 4486.28 4500.69 4514.27 4518.04 4527.94 4529.73 Zero-point correction= 0.992380 (Hartree/Particle) Thermal correction to Energy= 1.039726 Thermal correction to Enthalpy= 1.040671 Thermal correction to Gibbs Free Energy= 0.906333 Sum of electronic and zero-point Energies= -1944.799724 Sum of electronic and thermal Energies= -1944.752378 Sum of electronic and thermal Enthalpies= -1944.751434 Sum of electronic and thermal Free Energies= -1944.885772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 652.438 184.069 282.738 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.216 Rotational 0.889 2.981 38.439 Vibrational 650.661 178.107 199.083 Vibration 1 0.593 1.987 7.421 Vibration 2 0.593 1.986 6.769 Vibration 3 0.593 1.985 6.288 Vibration 4 0.593 1.985 6.156 Vibration 5 0.593 1.984 5.958 Vibration 6 0.593 1.984 5.909 Vibration 7 0.594 1.983 5.720 Vibration 8 0.594 1.982 5.371 Vibration 9 0.594 1.982 5.343 Vibration 10 0.595 1.980 5.142 Vibration 11 0.595 1.979 4.954 Vibration 12 0.595 1.978 4.835 Vibration 13 0.596 1.975 4.606 Vibration 14 0.596 1.975 4.555 Vibration 15 0.597 1.973 4.443 Vibration 16 0.597 1.972 4.336 Vibration 17 0.599 1.967 4.071 Vibration 18 0.599 1.966 4.027 Vibration 19 0.600 1.964 3.926 Vibration 20 0.602 1.957 3.688 Vibration 21 0.603 1.952 3.522 Vibration 22 0.605 1.945 3.362 Vibration 23 0.606 1.942 3.286 Vibration 24 0.609 1.931 3.074 Vibration 25 0.610 1.928 3.017 Vibration 26 0.612 1.923 2.939 Vibration 27 0.613 1.920 2.890 Vibration 28 0.614 1.916 2.847 Vibration 29 0.616 1.910 2.767 Vibration 30 0.618 1.902 2.670 Vibration 31 0.623 1.888 2.513 Vibration 32 0.624 1.882 2.462 Vibration 33 0.634 1.853 2.223 Vibration 34 0.637 1.841 2.139 Vibration 35 0.654 1.790 1.852 Vibration 36 0.660 1.771 1.767 Vibration 37 0.665 1.754 1.695 Vibration 38 0.672 1.734 1.618 Vibration 39 0.686 1.694 1.478 Vibration 40 0.687 1.690 1.468 Vibration 41 0.687 1.690 1.465 Vibration 42 0.688 1.686 1.455 Vibration 43 0.695 1.667 1.398 Vibration 44 0.703 1.642 1.329 Vibration 45 0.705 1.637 1.314 Vibration 46 0.710 1.623 1.279 Vibration 47 0.712 1.617 1.263 Vibration 48 0.715 1.610 1.246 Vibration 49 0.725 1.581 1.179 Vibration 50 0.727 1.574 1.164 Vibration 51 0.734 1.557 1.128 Vibration 52 0.746 1.522 1.057 Vibration 53 0.749 1.515 1.043 Vibration 54 0.751 1.510 1.034 Vibration 55 0.768 1.464 0.953 Vibration 56 0.774 1.450 0.930 Vibration 57 0.776 1.445 0.921 Vibration 58 0.776 1.443 0.917 Vibration 59 0.777 1.440 0.913 Vibration 60 0.787 1.415 0.873 Vibration 61 0.809 1.361 0.796 Vibration 62 0.812 1.354 0.786 Vibration 63 0.815 1.345 0.774 Vibration 64 0.816 1.344 0.774 Vibration 65 0.821 1.332 0.757 Vibration 66 0.835 1.297 0.713 Vibration 67 0.839 1.288 0.702 Vibration 68 0.869 1.220 0.625 Vibration 69 0.897 1.157 0.560 Vibration 70 0.916 1.118 0.524 Vibration 71 0.920 1.109 0.516 Vibration 72 0.950 1.048 0.463 Vibration 73 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot -416.883700 -959.910193 Total V=0 39.579090 91.134222 Vib (Bot) -433.429020 -998.007201 Vib (Bot) 1 0.153933D+02 1.187332 2.733933 Vib (Bot) 2 0.110830D+02 1.044659 2.405417 Vib (Bot) 3 0.870013D+01 0.939526 2.163338 Vib (Bot) 4 0.814009D+01 0.910629 2.096801 Vib (Bot) 5 0.736370D+01 0.867096 1.996562 Vib (Bot) 6 0.718375D+01 0.856351 1.971822 Vib (Bot) 7 0.652909D+01 0.814853 1.876268 Vib (Bot) 8 0.547333D+01 0.738251 1.699887 Vib (Bot) 9 0.539750D+01 0.732193 1.685936 Vib (Bot) 10 0.487393D+01 0.687879 1.583900 Vib (Bot) 11 0.443118D+01 0.646520 1.488666 Vib (Bot) 12 0.417155D+01 0.620297 1.428287 Vib (Bot) 13 0.371367D+01 0.569804 1.312021 Vib (Bot) 14 0.361732D+01 0.558387 1.285734 Vib (Bot) 15 0.341711D+01 0.533658 1.228794 Vib (Bot) 16 0.323562D+01 0.509957 1.174220 Vib (Bot) 17 0.282387D+01 0.450845 1.038108 Vib (Bot) 18 0.276093D+01 0.441056 1.015569 Vib (Bot) 19 0.262125D+01 0.418509 0.963653 Vib (Bot) 20 0.231797D+01 0.365107 0.840691 Vib (Bot) 21 0.212564D+01 0.327490 0.754074 Vib (Bot) 22 0.195537D+01 0.291229 0.670578 Vib (Bot) 23 0.187876D+01 0.273872 0.630614 Vib (Bot) 24 0.167951D+01 0.225182 0.518500 Vib (Bot) 25 0.162936D+01 0.212017 0.488186 Vib (Bot) 26 0.156269D+01 0.193873 0.446408 Vib (Bot) 27 0.152133D+01 0.182223 0.419583 Vib (Bot) 28 0.148669D+01 0.172220 0.396551 Vib (Bot) 29 0.142370D+01 0.153420 0.353262 Vib (Bot) 30 0.135028D+01 0.130425 0.300315 Vib (Bot) 31 0.123809D+01 0.092751 0.213567 Vib (Bot) 32 0.120315D+01 0.080321 0.184947 Vib (Bot) 33 0.105072D+01 0.021487 0.049475 Vib (Bot) 34 0.100066D+01 0.000285 0.000657 Vib (Bot) 35 0.842223D+00 -0.074573 -0.171710 Vib (Bot) 36 0.798685D+00 -0.097624 -0.224789 Vib (Bot) 37 0.763374D+00 -0.117262 -0.270007 Vib (Bot) 38 0.726287D+00 -0.138891 -0.319809 Vib (Bot) 39 0.661455D+00 -0.179499 -0.413313 Vib (Bot) 40 0.656597D+00 -0.182701 -0.420685 Vib (Bot) 41 0.655481D+00 -0.183440 -0.422386 Vib (Bot) 42 0.650939D+00 -0.186460 -0.429340 Vib (Bot) 43 0.625424D+00 -0.203826 -0.469326 Vib (Bot) 44 0.595451D+00 -0.225154 -0.518437 Vib (Bot) 45 0.589084D+00 -0.229823 -0.529187 Vib (Bot) 46 0.574049D+00 -0.241051 -0.555040 Vib (Bot) 47 0.567463D+00 -0.246062 -0.566580 Vib (Bot) 48 0.560271D+00 -0.251602 -0.579335 Vib (Bot) 49 0.532526D+00 -0.273659 -0.630124 Vib (Bot) 50 0.526386D+00 -0.278696 -0.641720 Vib (Bot) 51 0.511479D+00 -0.291172 -0.670449 Vib (Bot) 52 0.483022D+00 -0.316033 -0.727693 Vib (Bot) 53 0.477337D+00 -0.321175 -0.739532 Vib (Bot) 54 0.473919D+00 -0.324296 -0.746719 Vib (Bot) 55 0.441830D+00 -0.354745 -0.816831 Vib (Bot) 56 0.432673D+00 -0.363840 -0.837773 Vib (Bot) 57 0.429413D+00 -0.367125 -0.845336 Vib (Bot) 58 0.427839D+00 -0.368719 -0.849008 Vib (Bot) 59 0.426397D+00 -0.370185 -0.852384 Vib (Bot) 60 0.410850D+00 -0.386317 -0.889527 Vib (Bot) 61 0.381042D+00 -0.419027 -0.964846 Vib (Bot) 62 0.377525D+00 -0.423054 -0.974118 Vib (Bot) 63 0.372943D+00 -0.428358 -0.986330 Vib (Bot) 64 0.372580D+00 -0.428780 -0.987302 Vib (Bot) 65 0.366361D+00 -0.436091 -1.004136 Vib (Bot) 66 0.349535D+00 -0.456509 -1.051151 Vib (Bot) 67 0.345497D+00 -0.461556 -1.062771 Vib (Bot) 68 0.316138D+00 -0.500123 -1.151576 Vib (Bot) 69 0.291566D+00 -0.535264 -1.232490 Vib (Bot) 70 0.277560D+00 -0.556644 -1.281720 Vib (Bot) 71 0.274406D+00 -0.561607 -1.293147 Vib (Bot) 72 0.253899D+00 -0.595339 -1.370819 Vib (Bot) 73 0.236534D+00 -0.626107 -1.441664 Vib (V=0) 23.033769 53.037213 Vib (V=0) 1 0.159014D+02 1.201436 2.766409 Vib (V=0) 2 0.115943D+02 1.064245 2.450515 Vib (V=0) 3 0.921449D+01 0.964471 2.220777 Vib (V=0) 4 0.865543D+01 0.937289 2.158187 Vib (V=0) 5 0.788065D+01 0.896562 2.064411 Vib (V=0) 6 0.770113D+01 0.886554 2.041367 Vib (V=0) 7 0.704821D+01 0.848079 1.952774 Vib (V=0) 8 0.599612D+01 0.777870 1.791112 Vib (V=0) 9 0.592061D+01 0.772366 1.778439 Vib (V=0) 10 0.539951D+01 0.732354 1.686307 Vib (V=0) 11 0.495930D+01 0.695421 1.601265 Vib (V=0) 12 0.470141D+01 0.672228 1.547861 Vib (V=0) 13 0.424718D+01 0.628101 1.446255 Vib (V=0) 14 0.415171D+01 0.618227 1.423521 Vib (V=0) 15 0.395349D+01 0.596981 1.374599 Vib (V=0) 16 0.377402D+01 0.576805 1.328142 Vib (V=0) 17 0.336779D+01 0.527346 1.214258 Vib (V=0) 18 0.330584D+01 0.519282 1.195691 Vib (V=0) 19 0.316851D+01 0.500856 1.153263 Vib (V=0) 20 0.287128D+01 0.458076 1.054758 Vib (V=0) 21 0.268366D+01 0.428727 0.987181 Vib (V=0) 22 0.251828D+01 0.401104 0.923577 Vib (V=0) 23 0.244416D+01 0.388129 0.893701 Vib (V=0) 24 0.225235D+01 0.352636 0.811975 Vib (V=0) 25 0.220435D+01 0.343281 0.790433 Vib (V=0) 26 0.214073D+01 0.330562 0.761147 Vib (V=0) 27 0.210139D+01 0.322506 0.742597 Vib (V=0) 28 0.206852D+01 0.315659 0.726831 Vib (V=0) 29 0.200895D+01 0.302969 0.697613 Vib (V=0) 30 0.193988D+01 0.287776 0.662628 Vib (V=0) 31 0.183524D+01 0.263692 0.607174 Vib (V=0) 32 0.180291D+01 0.255975 0.589403 Vib (V=0) 33 0.166362D+01 0.221054 0.508996 Vib (V=0) 34 0.161862D+01 0.209145 0.481575 Vib (V=0) 35 0.147946D+01 0.170103 0.391677 Vib (V=0) 36 0.144228D+01 0.159051 0.366228 Vib (V=0) 37 0.141255D+01 0.150003 0.345394 Vib (V=0) 38 0.138176D+01 0.140431 0.323355 Vib (V=0) 39 0.132917D+01 0.123581 0.284555 Vib (V=0) 40 0.132530D+01 0.122314 0.281639 Vib (V=0) 41 0.132441D+01 0.122023 0.280969 Vib (V=0) 42 0.132081D+01 0.120839 0.278241 Vib (V=0) 43 0.130072D+01 0.114184 0.262919 Vib (V=0) 44 0.127754D+01 0.106373 0.244933 Vib (V=0) 45 0.127267D+01 0.104716 0.241117 Vib (V=0) 46 0.126127D+01 0.100808 0.232119 Vib (V=0) 47 0.125632D+01 0.099099 0.228184 Vib (V=0) 48 0.125093D+01 0.097235 0.223891 Vib (V=0) 49 0.123047D+01 0.090070 0.207395 Vib (V=0) 50 0.122600D+01 0.088492 0.203760 Vib (V=0) 51 0.121527D+01 0.084673 0.194966 Vib (V=0) 52 0.119521D+01 0.077442 0.178318 Vib (V=0) 53 0.119127D+01 0.076009 0.175018 Vib (V=0) 54 0.118891D+01 0.075150 0.173038 Vib (V=0) 55 0.116724D+01 0.067161 0.154645 Vib (V=0) 56 0.116122D+01 0.064913 0.149467 Vib (V=0) 57 0.115909D+01 0.064116 0.147633 Vib (V=0) 58 0.115806D+01 0.063732 0.146748 Vib (V=0) 59 0.115713D+01 0.063381 0.145939 Vib (V=0) 60 0.114715D+01 0.059619 0.137277 Vib (V=0) 61 0.112864D+01 0.052557 0.121017 Vib (V=0) 62 0.112652D+01 0.051738 0.119132 Vib (V=0) 63 0.112377D+01 0.050677 0.116687 Vib (V=0) 64 0.112355D+01 0.050593 0.116494 Vib (V=0) 65 0.111986D+01 0.049162 0.113199 Vib (V=0) 66 0.111006D+01 0.045347 0.104415 Vib (V=0) 67 0.110776D+01 0.044444 0.102337 Vib (V=0) 68 0.109156D+01 0.038048 0.087608 Vib (V=0) 69 0.107880D+01 0.032941 0.075850 Vib (V=0) 70 0.107187D+01 0.030144 0.069408 Vib (V=0) 71 0.107035D+01 0.029526 0.067985 Vib (V=0) 72 0.106077D+01 0.025622 0.058996 Vib (V=0) 73 0.105313D+01 0.022480 0.051763 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.625236D+09 8.796044 20.253639 Rotational 0.561405D+08 7.749277 17.843369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000058 0.000002344 0.000000126 2 1 -0.000000482 0.000000176 -0.000000205 3 8 0.000001376 0.000000661 0.000001162 4 3 0.000000920 -0.000002451 -0.000002471 5 8 -0.000001588 -0.000000997 0.000000437 6 6 0.000000709 0.000000699 -0.000000228 7 8 0.000001097 -0.000000054 0.000000241 8 8 0.000000635 -0.000001732 0.000000539 9 6 -0.000000143 -0.000001765 0.000000527 10 1 -0.000000423 -0.000001024 0.000000079 11 1 0.000000121 -0.000001476 0.000000305 12 6 -0.000001353 -0.000000693 0.000000444 13 1 -0.000000280 -0.000000429 0.000000224 14 1 -0.000000372 0.000000801 0.000000090 15 6 -0.000000361 -0.000000930 -0.000000083 16 1 -0.000001536 -0.000000974 0.000000397 17 1 -0.000000657 -0.000001213 0.000000331 18 6 -0.000001661 -0.000000252 0.000000260 19 1 -0.000001031 -0.000000151 -0.000000395 20 1 -0.000001053 -0.000001010 -0.000000164 21 6 0.000000435 -0.000000496 -0.000000096 22 6 -0.000002589 -0.000004304 -0.000001920 23 6 0.000000559 0.000000104 0.000000708 24 1 0.000000539 -0.000000020 0.000000577 25 1 0.000000449 -0.000000463 0.000000886 26 6 0.000000295 -0.000000277 -0.000000267 27 6 0.000000897 0.000000335 0.000000605 28 1 0.000001077 0.000000034 0.000000921 29 6 0.000001091 0.000000461 0.000000486 30 1 0.000000950 0.000000524 0.000000422 31 1 0.000001328 0.000000638 0.000000602 32 6 0.000000700 0.000000319 0.000000041 33 1 0.000000438 0.000000298 -0.000000203 34 1 0.000000420 0.000000536 0.000000215 35 6 0.000000901 0.000000868 0.000000216 36 1 0.000000987 0.000000954 0.000000069 37 6 0.000001136 0.000000727 0.000000297 38 1 0.000001340 0.000000887 0.000000441 39 1 0.000001034 0.000000806 0.000000187 40 6 0.000000452 -0.000000131 -0.000000284 41 1 0.000000789 0.000000086 0.000000616 42 1 0.000000823 0.000000681 -0.000000130 43 6 0.000001163 0.000000133 0.000000672 44 1 0.000001210 -0.000000084 0.000001033 45 1 0.000001400 0.000000347 0.000000930 46 6 0.000000947 0.000000513 0.000000699 47 1 0.000001082 0.000000420 0.000000623 48 6 -0.000000015 0.000000334 -0.000000336 49 1 -0.000000016 0.000001066 -0.000000444 50 1 -0.000000494 0.000000753 -0.000000790 51 6 -0.000000164 0.000001015 -0.000000977 52 1 -0.000000216 0.000001106 -0.000001070 53 6 -0.000000215 0.000000293 -0.000000618 54 6 0.000000156 0.000000607 -0.000000411 55 1 0.000000354 0.000000893 -0.000000197 56 1 0.000000352 0.000000409 -0.000000329 57 6 0.000000120 0.000001110 -0.000000875 58 1 0.000000184 0.000001430 -0.000001081 59 1 0.000000332 0.000001226 -0.000000681 60 6 0.000000199 0.000001083 -0.000000741 61 1 0.000000416 0.000001172 -0.000000658 62 6 -0.000000068 0.000000978 -0.000000947 63 1 -0.000000054 0.000000925 -0.000000820 64 1 -0.000000059 0.000001261 -0.000001133 65 6 -0.000000458 0.000000961 -0.000001172 66 1 -0.000000653 0.000000826 -0.000001269 67 1 -0.000000422 0.000001198 -0.000001406 68 6 -0.000000444 0.000000527 -0.000000868 69 1 -0.000000668 0.000000302 -0.000000803 70 1 -0.000000284 0.000000366 -0.000000509 71 6 -0.000000287 0.000000802 -0.000001085 72 1 -0.000000608 0.000000782 -0.000001220 73 1 -0.000000203 0.000000276 -0.000000675 74 6 -0.000000482 -0.000001200 -0.000000873 75 6 -0.000001355 -0.000000789 -0.000000328 76 6 -0.000000870 0.000000015 0.000000804 77 6 -0.000000136 -0.000001048 -0.000000776 78 1 -0.000000390 -0.000001205 0.000000475 79 1 -0.000001458 -0.000000419 0.000000610 80 1 -0.000000255 -0.000000037 -0.000000609 81 1 -0.000000476 -0.000000889 -0.000000439 82 1 -0.000000711 -0.000001230 -0.000000302 83 1 -0.000000962 -0.000001183 0.000001356 84 1 -0.000000954 -0.000000751 -0.000000208 85 1 -0.000001242 -0.000000899 -0.000000272 86 6 0.000002530 0.000003203 0.000002358 87 6 -0.000003784 0.000001371 -0.000002913 88 1 -0.000000835 0.000000001 -0.000000657 89 1 -0.000000083 -0.000000342 -0.000000672 90 1 -0.000000634 0.000000000 -0.000000725 91 6 -0.000000025 -0.000001721 -0.000001564 92 1 -0.000000377 0.000000043 -0.000000500 93 1 -0.000000366 0.000000449 -0.000000685 94 1 0.000000169 -0.000000206 -0.000000233 95 6 -0.000000787 0.000001214 0.000001193 96 1 -0.000001003 -0.000001217 0.000000549 97 1 -0.000000543 0.000000091 0.000000068 98 1 -0.000000545 -0.000000546 -0.000000301 99 8 -0.000001392 0.000003399 0.000002425 100 6 0.000001815 -0.000001634 0.000001159 101 1 0.000001044 -0.000000371 0.000000892 102 6 -0.000000072 -0.000001037 0.000001399 103 1 0.000000639 -0.000000672 0.000000897 104 1 0.000000305 -0.000000864 0.000000859 105 6 0.000000299 -0.000001212 0.000001525 106 1 0.000000576 -0.000000631 0.000001464 107 1 0.000000421 -0.000000937 0.000001012 108 6 0.000000576 -0.000001112 0.000000968 109 1 0.000000682 -0.000001023 0.000001351 110 1 0.000000161 -0.000001325 0.000001231 111 1 -0.000000096 -0.000000411 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004304 RMS 0.000000959 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004177 RMS 0.000000530 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 --- -0.02266 0.00013 0.00027 0.00049 0.00051 Eigenvalues --- 0.00072 0.00076 0.00171 0.00236 0.00261 Eigenvalues --- 0.00289 0.00376 0.00389 0.00393 0.00413 Eigenvalues --- 0.00435 0.00469 0.00516 0.00597 0.00607 Eigenvalues --- 0.00656 0.00734 0.00826 0.00880 0.00901 Eigenvalues --- 0.00904 0.00926 0.00936 0.00985 0.01009 Eigenvalues --- 0.01040 0.01074 0.01078 0.01081 0.01084 Eigenvalues --- 0.01164 0.01354 0.01412 0.01513 0.01702 Eigenvalues --- 0.01947 0.01998 0.02072 0.02104 0.02128 Eigenvalues --- 0.02166 0.02175 0.02182 0.02267 0.02441 Eigenvalues --- 0.02536 0.02785 0.02796 0.03111 0.03156 Eigenvalues --- 0.03158 0.03268 0.03324 0.03374 0.03428 Eigenvalues --- 0.03440 0.03545 0.03672 0.03754 0.03811 Eigenvalues --- 0.03841 0.03846 0.03850 0.03861 0.03867 Eigenvalues --- 0.03875 0.03917 0.03927 0.03971 0.03983 Eigenvalues --- 0.03996 0.04012 0.04015 0.04018 0.04027 Eigenvalues --- 0.04032 0.04086 0.04126 0.04135 0.04145 Eigenvalues --- 0.04164 0.04207 0.04222 0.04334 0.04415 Eigenvalues --- 0.04438 0.04475 0.04513 0.04513 0.04521 Eigenvalues --- 0.04530 0.04545 0.04610 0.04614 0.04633 Eigenvalues --- 0.04638 0.04642 0.04652 0.04691 0.04948 Eigenvalues --- 0.05033 0.05085 0.05112 0.05145 0.05166 Eigenvalues --- 0.05178 0.05212 0.05279 0.05332 0.05361 Eigenvalues --- 0.05445 0.05582 0.05651 0.05751 0.05813 Eigenvalues --- 0.05895 0.05968 0.06002 0.06003 0.06020 Eigenvalues --- 0.06054 0.06057 0.06072 0.06081 0.06209 Eigenvalues --- 0.06274 0.06275 0.06306 0.06388 0.06677 Eigenvalues --- 0.06731 0.06757 0.06931 0.06941 0.06966 Eigenvalues --- 0.06979 0.06994 0.07015 0.07063 0.07096 Eigenvalues --- 0.07101 0.07105 0.07114 0.07159 0.07196 Eigenvalues --- 0.07549 0.07646 0.07676 0.07722 0.07732 Eigenvalues --- 0.07756 0.07804 0.07871 0.07946 0.07963 Eigenvalues --- 0.08006 0.08021 0.08088 0.08121 0.08157 Eigenvalues --- 0.08165 0.08207 0.08255 0.08257 0.08301 Eigenvalues --- 0.08364 0.08409 0.08547 0.08665 0.09001 Eigenvalues --- 0.09026 0.09035 0.09179 0.09297 0.09387 Eigenvalues --- 0.09401 0.09833 0.09869 0.10032 0.10082 Eigenvalues --- 0.10174 0.10277 0.10463 0.11200 0.11726 Eigenvalues --- 0.11917 0.12125 0.12133 0.12685 0.13442 Eigenvalues --- 0.14290 0.14861 0.14919 0.15507 0.16023 Eigenvalues --- 0.16776 0.17287 0.17360 0.17363 0.17454 Eigenvalues --- 0.17607 0.18001 0.18905 0.19647 0.20667 Eigenvalues --- 0.20789 0.20900 0.20956 0.21104 0.21146 Eigenvalues --- 0.22065 0.22297 0.22311 0.22340 0.22510 Eigenvalues --- 0.22649 0.22706 0.22927 0.23095 0.23270 Eigenvalues --- 0.24193 0.24247 0.24443 0.24475 0.24524 Eigenvalues --- 0.24581 0.24648 0.24665 0.24849 0.24920 Eigenvalues --- 0.26183 0.26725 0.26816 0.26851 0.26912 Eigenvalues --- 0.27112 0.27154 0.27452 0.27604 0.27617 Eigenvalues --- 0.27887 0.28131 0.28171 0.28214 0.28759 Eigenvalues --- 0.29267 0.29389 0.29482 0.30118 0.30302 Eigenvalues --- 0.30524 0.30638 0.30889 0.31250 0.31358 Eigenvalues --- 0.32033 0.32059 0.32080 0.32103 0.32115 Eigenvalues --- 0.32266 0.32287 0.32300 0.32331 0.32338 Eigenvalues --- 0.32399 0.32410 0.32426 0.32435 0.32491 Eigenvalues --- 0.32521 0.32560 0.32726 0.32750 0.32773 Eigenvalues --- 0.32786 0.32796 0.32797 0.32984 0.33016 Eigenvalues --- 0.33035 0.33047 0.33060 0.33087 0.33095 Eigenvalues --- 0.33101 0.33182 0.33197 0.33213 0.33238 Eigenvalues --- 0.33333 0.33340 0.33361 0.33395 0.33422 Eigenvalues --- 0.33426 0.33458 0.33467 0.33515 0.33692 Eigenvalues --- 0.33757 0.33771 0.33790 0.33810 0.33816 Eigenvalues --- 0.33861 0.33877 0.33902 0.34009 0.34072 Eigenvalues --- 0.34247 0.34391 0.34733 0.34789 0.34897 Eigenvalues --- 0.35137 0.35243 0.35323 0.35657 0.51568 Eigenvalues --- 0.63091 1.06068 Eigenvectors required to have negative eigenvalues: R5 R1 R7 D62 D65 1 -0.63522 0.51650 -0.12878 -0.12317 -0.11872 D66 D73 D75 D63 D74 1 0.11594 0.11525 -0.11189 0.11149 0.10975 Angle between quadratic step and forces= 79.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037685 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54590 0.00000 0.00000 0.00006 0.00006 2.54596 R2 2.42835 -0.00000 0.00000 -0.00001 -0.00001 2.42835 R3 2.79446 -0.00000 0.00000 -0.00000 -0.00000 2.79445 R4 2.93611 0.00000 0.00000 0.00000 0.00000 2.93612 R5 2.66858 0.00000 0.00000 -0.00004 -0.00004 2.66855 R6 3.68907 -0.00000 0.00000 -0.00005 -0.00005 3.68902 R7 3.69192 -0.00000 0.00000 -0.00006 -0.00006 3.69186 R8 4.05101 -0.00000 0.00000 0.00020 0.00020 4.05121 R9 3.88275 -0.00000 0.00000 -0.00010 -0.00010 3.88265 R10 3.85745 -0.00000 0.00000 -0.00005 -0.00005 3.85740 R11 2.39544 0.00000 0.00000 0.00001 0.00001 2.39545 R12 4.35842 0.00000 0.00000 0.00016 0.00016 4.35857 R13 2.89582 0.00000 0.00000 0.00001 0.00001 2.89582 R14 2.12360 0.00000 0.00000 0.00000 0.00000 2.12361 R15 2.69541 -0.00000 0.00000 0.00003 0.00003 2.69544 R16 2.68896 -0.00000 0.00000 0.00000 0.00000 2.68896 R17 2.70650 -0.00000 0.00000 -0.00001 -0.00001 2.70649 R18 2.72076 -0.00000 0.00000 -0.00001 -0.00001 2.72075 R19 2.09268 -0.00000 0.00000 -0.00001 -0.00001 2.09267 R20 2.07719 0.00000 0.00000 0.00000 0.00000 2.07720 R21 2.92959 0.00000 0.00000 0.00001 0.00001 2.92960 R22 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 R23 2.07522 0.00000 0.00000 0.00000 0.00000 2.07523 R24 2.88889 -0.00000 0.00000 -0.00003 -0.00003 2.88886 R25 2.07524 -0.00000 0.00000 0.00000 0.00000 2.07524 R26 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 R27 2.88091 -0.00000 0.00000 -0.00000 -0.00000 2.88090 R28 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 R29 2.08655 0.00000 0.00000 0.00001 0.00001 2.08655 R30 2.90678 0.00000 0.00000 0.00002 0.00002 2.90680 R31 2.29715 -0.00000 0.00000 -0.00000 -0.00000 2.29715 R32 2.78274 0.00000 0.00000 0.00000 0.00000 2.78275 R33 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08934 R34 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 R35 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-0.04375 -0.00000 0.00000 -0.00022 -0.00022 -0.04397 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002590 0.001800 NO RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-6.781184D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3472 -DE/DX = 0.0 ! ! R2 R(1,3) 1.285 -DE/DX = 0.0 ! ! R3 R(1,21) 1.4788 -DE/DX = 0.0 ! ! R4 R(1,26) 1.5537 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4122 -DE/DX = 0.0 ! ! R6 R(3,4) 1.9522 -DE/DX = 0.0 ! ! R7 R(4,5) 1.9537 -DE/DX = 0.0 ! ! R8 R(4,7) 2.1437 -DE/DX = 0.0 ! ! R9 R(4,8) 2.0547 -DE/DX = 0.0 ! ! R10 R(4,99) 2.0413 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2676 -DE/DX = 0.0 ! ! R12 R(5,14) 2.3064 -DE/DX = 0.0 ! ! R13 R(6,53) 1.5324 -DE/DX = 0.0 ! ! R14 R(6,73) 1.1238 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4263 -DE/DX = 0.0 ! ! R16 R(7,12) 1.4229 -DE/DX = 0.0 ! ! R17 R(8,15) 1.4322 -DE/DX = 0.0 ! ! R18 R(8,18) 1.4398 -DE/DX = 0.0 ! ! R19 R(9,10) 1.1074 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0992 -DE/DX = 0.0 ! ! R21 R(9,76) 1.5503 -DE/DX = 0.0 ! ! R22 R(12,13) 1.1107 -DE/DX = 0.0 ! ! R23 R(12,14) 1.0982 -DE/DX = 0.0 ! ! R24 R(12,77) 1.5287 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0982 -DE/DX = 0.0 ! ! R26 R(15,17) 1.1091 -DE/DX = 0.0 ! ! R27 R(15,74) 1.5245 -DE/DX = 0.0 ! ! R28 R(18,19) 1.1013 -DE/DX = 0.0 ! ! R29 R(18,20) 1.1042 -DE/DX = 0.0 ! ! R30 R(18,75) 1.5382 -DE/DX = 0.0 ! ! R31 R(21,22) 1.2156 -DE/DX = 0.0 ! ! R32 R(22,86) 1.4726 -DE/DX = 0.0 ! ! R33 R(23,24) 1.1056 -DE/DX = 0.0 ! ! R34 R(23,25) 1.1028 -DE/DX = 0.0 ! ! R35 R(23,26) 1.5483 -DE/DX = 0.0 ! ! R36 R(23,27) 1.5382 -DE/DX = 0.0 ! ! R37 R(26,32) 1.5395 -DE/DX = 0.0 ! ! R38 R(26,40) 1.542 -DE/DX = 0.0 ! ! R39 R(27,28) 1.1051 -DE/DX = 0.0 ! ! R40 R(27,29) 1.5391 -DE/DX = 0.0 ! ! R41 R(27,43) 1.5394 -DE/DX = 0.0 ! ! R42 R(29,30) 1.1059 -DE/DX = 0.0 ! ! R43 R(29,31) 1.1061 -DE/DX = 0.0 ! ! R44 R(29,35) 1.5391 -DE/DX = 0.0 ! ! R45 R(32,33) 1.1029 -DE/DX = 0.0 ! ! R46 R(32,34) 1.1046 -DE/DX = 0.0 ! ! R47 R(32,35) 1.5396 -DE/DX = 0.0 ! ! R48 R(35,36) 1.1048 -DE/DX = 0.0 ! ! R49 R(35,37) 1.5397 -DE/DX = 0.0 ! ! R50 R(37,38) 1.1061 -DE/DX = 0.0 ! ! R51 R(37,39) 1.1062 -DE/DX = 0.0 ! ! R52 R(37,46) 1.5394 -DE/DX = 0.0 ! ! R53 R(40,41) 1.1006 -DE/DX = 0.0 ! ! R54 R(40,42) 1.103 -DE/DX = 0.0 ! ! R55 R(40,46) 1.5372 -DE/DX = 0.0 ! ! R56 R(43,44) 1.1062 -DE/DX = 0.0 ! ! R57 R(43,45) 1.1062 -DE/DX = 0.0 ! ! R58 R(43,46) 1.5392 -DE/DX = 0.0 ! ! R59 R(46,47) 1.1051 -DE/DX = 0.0 ! ! R60 R(48,49) 1.103 -DE/DX = 0.0 ! ! R61 R(48,50) 1.1063 -DE/DX = 0.0 ! ! R62 R(48,51) 1.5382 -DE/DX = 0.0 ! ! R63 R(48,53) 1.5415 -DE/DX = 0.0 ! ! R64 R(51,52) 1.1046 -DE/DX = 0.0 ! ! R65 R(51,57) 1.5403 -DE/DX = 0.0 ! ! R66 R(51,65) 1.5391 -DE/DX = 0.0 ! ! R67 R(53,54) 1.5391 -DE/DX = 0.0 ! ! R68 R(53,68) 1.5525 -DE/DX = 0.0 ! ! R69 R(54,55) 1.1031 -DE/DX = 0.0 ! ! R70 R(54,56) 1.1033 -DE/DX = 0.0 ! ! R71 R(54,60) 1.5383 -DE/DX = 0.0 ! ! R72 R(57,58) 1.1059 -DE/DX = 0.0 ! ! R73 R(57,59) 1.1061 -DE/DX = 0.0 ! ! R74 R(57,60) 1.5402 -DE/DX = 0.0 ! ! R75 R(60,61) 1.1047 -DE/DX = 0.0 ! ! R76 R(60,62) 1.539 -DE/DX = 0.0 ! ! R77 R(62,63) 1.1058 -DE/DX = 0.0 ! ! R78 R(62,64) 1.1059 -DE/DX = 0.0 ! ! R79 R(62,71) 1.5393 -DE/DX = 0.0 ! ! R80 R(65,66) 1.1059 -DE/DX = 0.0 ! ! R81 R(65,67) 1.1059 -DE/DX = 0.0 ! ! R82 R(65,71) 1.5392 -DE/DX = 0.0 ! ! R83 R(68,69) 1.1064 -DE/DX = 0.0 ! ! R84 R(68,70) 1.1043 -DE/DX = 0.0 ! ! R85 R(68,71) 1.5387 -DE/DX = 0.0 ! ! R86 R(71,72) 1.1049 -DE/DX = 0.0 ! ! R87 R(74,75) 1.5356 -DE/DX = 0.0 ! ! R88 R(74,82) 1.1026 -DE/DX = 0.0 ! ! R89 R(74,83) 1.1022 -DE/DX = 0.0 ! ! R90 R(75,84) 1.1038 -DE/DX = 0.0 ! ! R91 R(75,85) 1.1022 -DE/DX = 0.0 ! ! R92 R(76,77) 1.5456 -DE/DX = 0.0 ! ! R93 R(76,78) 1.1024 -DE/DX = 0.0 ! ! R94 R(76,79) 1.1017 -DE/DX = 0.0 ! ! R95 R(77,80) 1.102 -DE/DX = 0.0 ! ! R96 R(77,81) 1.1026 -DE/DX = 0.0 ! ! R97 R(86,87) 1.5456 -DE/DX = 0.0 ! ! R98 R(86,91) 1.5437 -DE/DX = 0.0 ! ! R99 R(86,95) 1.5442 -DE/DX = 0.0 ! ! R100 R(87,88) 1.1051 -DE/DX = 0.0 ! ! R101 R(87,89) 1.1038 -DE/DX = 0.0 ! ! R102 R(87,90) 1.104 -DE/DX = 0.0 ! ! R103 R(91,92) 1.105 -DE/DX = 0.0 ! ! R104 R(91,93) 1.1039 -DE/DX = 0.0 ! ! R105 R(91,94) 1.1039 -DE/DX = 0.0 ! ! R106 R(95,96) 1.1039 -DE/DX = 0.0 ! ! R107 R(95,97) 1.1038 -DE/DX = 0.0 ! ! R108 R(95,98) 1.105 -DE/DX = 0.0 ! ! R109 R(99,100) 1.4214 -DE/DX = 0.0 ! ! R110 R(99,102) 1.4226 -DE/DX = 0.0 ! ! R111 R(100,101) 1.1092 -DE/DX = 0.0 ! ! R112 R(100,105) 1.538 -DE/DX = 0.0 ! ! R113 R(100,111) 1.098 -DE/DX = 0.0 ! ! R114 R(102,103) 1.1072 -DE/DX = 0.0 ! ! R115 R(102,104) 1.0985 -DE/DX = 0.0 ! ! R116 R(102,108) 1.5414 -DE/DX = 0.0 ! ! R117 R(105,106) 1.1016 -DE/DX = 0.0 ! ! R118 R(105,107) 1.1021 -DE/DX = 0.0 ! ! R119 R(105,108) 1.5533 -DE/DX = 0.0 ! ! R120 R(108,109) 1.1017 -DE/DX = 0.0 ! ! R121 R(108,110) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.5885 -DE/DX = 0.0 ! ! A2 A(2,1,21) 96.8766 -DE/DX = 0.0 ! ! A3 A(2,1,26) 101.9252 -DE/DX = 0.0 ! ! A4 A(3,1,21) 116.4554 -DE/DX = 0.0 ! ! A5 A(3,1,26) 116.5297 -DE/DX = 0.0 ! ! A6 A(21,1,26) 114.6868 -DE/DX = 0.0 ! ! A7 A(1,2,6) 140.6946 -DE/DX = 0.0 ! ! A8 A(1,3,4) 132.2633 -DE/DX = 0.0 ! ! A9 A(3,4,5) 89.3221 -DE/DX = 0.0 ! ! A10 A(3,4,8) 96.1551 -DE/DX = 0.0 ! ! A11 A(3,4,99) 92.7754 -DE/DX = 0.0 ! ! A12 A(5,4,7) 89.1483 -DE/DX = 0.0 ! ! A13 A(5,4,8) 110.511 -DE/DX = 0.0 ! ! A14 A(5,4,99) 138.2087 -DE/DX = 0.0 ! ! A15 A(7,4,8) 89.954 -DE/DX = 0.0 ! ! A16 A(7,4,99) 84.4182 -DE/DX = 0.0 ! ! A17 A(8,4,99) 110.7298 -DE/DX = 0.0 ! ! A18 A(4,5,6) 124.3618 -DE/DX = 0.0 ! ! A19 A(4,5,14) 92.4199 -DE/DX = 0.0 ! ! A20 A(6,5,14) 141.2666 -DE/DX = 0.0 ! ! A21 A(2,6,5) 105.9695 -DE/DX = 0.0 ! ! A22 A(2,6,53) 103.9097 -DE/DX = 0.0 ! ! A23 A(2,6,73) 92.1051 -DE/DX = 0.0 ! ! A24 A(5,6,53) 120.9527 -DE/DX = 0.0 ! ! A25 A(5,6,73) 117.3572 -DE/DX = 0.0 ! ! A26 A(53,6,73) 111.0289 -DE/DX = 0.0 ! ! A27 A(4,7,9) 121.6923 -DE/DX = 0.0 ! ! A28 A(4,7,12) 126.2157 -DE/DX = 0.0 ! ! A29 A(9,7,12) 108.2393 -DE/DX = 0.0 ! ! A30 A(4,8,15) 117.9402 -DE/DX = 0.0 ! ! A31 A(4,8,18) 110.799 -DE/DX = 0.0 ! ! A32 A(15,8,18) 110.0716 -DE/DX = 0.0 ! ! A33 A(7,9,10) 109.661 -DE/DX = 0.0 ! ! A34 A(7,9,11) 107.038 -DE/DX = 0.0 ! ! A35 A(7,9,76) 106.3788 -DE/DX = 0.0 ! ! A36 A(10,9,11) 108.776 -DE/DX = 0.0 ! ! A37 A(10,9,76) 111.1343 -DE/DX = 0.0 ! ! A38 A(11,9,76) 113.7031 -DE/DX = 0.0 ! ! A39 A(7,12,13) 109.9468 -DE/DX = 0.0 ! ! A40 A(7,12,14) 106.8823 -DE/DX = 0.0 ! ! A41 A(7,12,77) 104.0908 -DE/DX = 0.0 ! ! A42 A(13,12,14) 109.7019 -DE/DX = 0.0 ! ! A43 A(13,12,77) 111.041 -DE/DX = 0.0 ! ! A44 A(14,12,77) 114.8935 -DE/DX = 0.0 ! ! A45 A(5,14,12) 124.4812 -DE/DX = 0.0 ! ! A46 A(8,15,16) 107.3247 -DE/DX = 0.0 ! ! A47 A(8,15,17) 109.5573 -DE/DX = 0.0 ! ! A48 A(8,15,74) 104.7411 -DE/DX = 0.0 ! ! A49 A(16,15,17) 110.2552 -DE/DX = 0.0 ! ! A50 A(16,15,74) 113.1212 -DE/DX = 0.0 ! ! A51 A(17,15,74) 111.5695 -DE/DX = 0.0 ! ! A52 A(8,18,19) 107.3212 -DE/DX = 0.0 ! ! A53 A(8,18,20) 109.1986 -DE/DX = 0.0 ! ! A54 A(8,18,75) 106.4934 -DE/DX = 0.0 ! ! A55 A(19,18,20) 108.6491 -DE/DX = 0.0 ! ! A56 A(19,18,75) 112.6677 -DE/DX = 0.0 ! ! A57 A(20,18,75) 112.3305 -DE/DX = 0.0 ! ! A58 A(24,23,25) 107.4008 -DE/DX = 0.0 ! ! A59 A(24,23,26) 109.477 -DE/DX = 0.0 ! ! A60 A(24,23,27) 110.0855 -DE/DX = 0.0 ! ! A61 A(25,23,26) 108.7711 -DE/DX = 0.0 ! ! A62 A(25,23,27) 110.5344 -DE/DX = 0.0 ! ! A63 A(26,23,27) 110.5051 -DE/DX = 0.0 ! ! A64 A(1,26,23) 107.8337 -DE/DX = 0.0 ! ! A65 A(1,26,32) 113.7644 -DE/DX = 0.0 ! ! A66 A(1,26,40) 109.3015 -DE/DX = 0.0 ! ! A67 A(23,26,32) 108.2654 -DE/DX = 0.0 ! ! A68 A(23,26,40) 108.2981 -DE/DX = 0.0 ! ! A69 A(32,26,40) 109.2337 -DE/DX = 0.0 ! ! A70 A(23,27,28) 109.3043 -DE/DX = 0.0 ! ! A71 A(23,27,29) 109.3663 -DE/DX = 0.0 ! ! A72 A(23,27,43) 109.42 -DE/DX = 0.0 ! ! A73 A(28,27,29) 109.6423 -DE/DX = 0.0 ! ! A74 A(28,27,43) 109.6476 -DE/DX = 0.0 ! ! A75 A(29,27,43) 109.4462 -DE/DX = 0.0 ! ! A76 A(27,29,30) 109.9743 -DE/DX = 0.0 ! ! A77 A(27,29,31) 110.1627 -DE/DX = 0.0 ! ! A78 A(27,29,35) 109.4046 -DE/DX = 0.0 ! ! A79 A(30,29,31) 107.1879 -DE/DX = 0.0 ! ! A80 A(30,29,35) 109.9662 -DE/DX = 0.0 ! ! A81 A(31,29,35) 110.1211 -DE/DX = 0.0 ! ! A82 A(26,32,33) 109.8566 -DE/DX = 0.0 ! ! A83 A(26,32,34) 109.9065 -DE/DX = 0.0 ! ! A84 A(26,32,35) 110.4323 -DE/DX = 0.0 ! ! A85 A(33,32,34) 106.9857 -DE/DX = 0.0 ! ! A86 A(33,32,35) 109.5071 -DE/DX = 0.0 ! ! A87 A(34,32,35) 110.0885 -DE/DX = 0.0 ! ! A88 A(29,35,32) 109.4864 -DE/DX = 0.0 ! ! A89 A(29,35,36) 109.6249 -DE/DX = 0.0 ! ! A90 A(29,35,37) 109.4496 -DE/DX = 0.0 ! ! A91 A(32,35,36) 109.2437 -DE/DX = 0.0 ! ! A92 A(32,35,37) 109.4094 -DE/DX = 0.0 ! ! A93 A(36,35,37) 109.613 -DE/DX = 0.0 ! ! A94 A(35,37,38) 110.0652 -DE/DX = 0.0 ! ! A95 A(35,37,39) 109.9388 -DE/DX = 0.0 ! ! A96 A(35,37,46) 109.4757 -DE/DX = 0.0 ! ! A97 A(38,37,39) 107.1537 -DE/DX = 0.0 ! ! A98 A(38,37,46) 110.2468 -DE/DX = 0.0 ! ! A99 A(39,37,46) 109.9339 -DE/DX = 0.0 ! ! A100 A(26,40,41) 108.9064 -DE/DX = 0.0 ! ! A101 A(26,40,42) 109.4939 -DE/DX = 0.0 ! ! A102 A(26,40,46) 110.491 -DE/DX = 0.0 ! ! A103 A(41,40,42) 106.8025 -DE/DX = 0.0 ! ! A104 A(41,40,46) 110.7469 -DE/DX = 0.0 ! ! A105 A(42,40,46) 110.3154 -DE/DX = 0.0 ! ! A106 A(27,43,44) 109.9476 -DE/DX = 0.0 ! ! A107 A(27,43,45) 110.088 -DE/DX = 0.0 ! ! A108 A(27,43,46) 109.4641 -DE/DX = 0.0 ! ! A109 A(44,43,45) 107.2123 -DE/DX = 0.0 ! ! A110 A(44,43,46) 109.8498 -DE/DX = 0.0 ! ! A111 A(45,43,46) 110.2531 -DE/DX = 0.0 ! ! A112 A(37,46,40) 109.517 -DE/DX = 0.0 ! ! A113 A(37,46,43) 109.5156 -DE/DX = 0.0 ! ! A114 A(37,46,47) 109.6423 -DE/DX = 0.0 ! ! A115 A(40,46,43) 109.2555 -DE/DX = 0.0 ! ! A116 A(40,46,47) 109.3268 -DE/DX = 0.0 ! ! A117 A(43,46,47) 109.5692 -DE/DX = 0.0 ! ! A118 A(49,48,50) 106.69 -DE/DX = 0.0 ! ! A119 A(49,48,51) 110.0728 -DE/DX = 0.0 ! ! A120 A(49,48,53) 109.9781 -DE/DX = 0.0 ! ! A121 A(50,48,51) 110.0635 -DE/DX = 0.0 ! ! A122 A(50,48,53) 109.5544 -DE/DX = 0.0 ! ! A123 A(51,48,53) 110.4109 -DE/DX = 0.0 ! ! A124 A(48,51,52) 109.3686 -DE/DX = 0.0 ! ! A125 A(48,51,57) 109.3253 -DE/DX = 0.0 ! ! A126 A(48,51,65) 109.4052 -DE/DX = 0.0 ! ! A127 A(52,51,57) 109.6076 -DE/DX = 0.0 ! ! A128 A(52,51,65) 109.6388 -DE/DX = 0.0 ! ! A129 A(57,51,65) 109.4811 -DE/DX = 0.0 ! ! A130 A(6,53,48) 111.2034 -DE/DX = 0.0 ! ! A131 A(6,53,54) 112.7228 -DE/DX = 0.0 ! ! A132 A(6,53,68) 106.7895 -DE/DX = 0.0 ! ! A133 A(48,53,54) 109.6057 -DE/DX = 0.0 ! ! A134 A(48,53,68) 108.1288 -DE/DX = 0.0 ! ! A135 A(54,53,68) 108.2075 -DE/DX = 0.0 ! ! A136 A(53,54,55) 109.6488 -DE/DX = 0.0 ! ! A137 A(53,54,56) 109.3449 -DE/DX = 0.0 ! ! A138 A(53,54,60) 110.3663 -DE/DX = 0.0 ! ! A139 A(55,54,56) 107.0162 -DE/DX = 0.0 ! ! A140 A(55,54,60) 109.7228 -DE/DX = 0.0 ! ! A141 A(56,54,60) 110.6778 -DE/DX = 0.0 ! ! A142 A(51,57,58) 110.0525 -DE/DX = 0.0 ! ! A143 A(51,57,59) 109.9466 -DE/DX = 0.0 ! ! A144 A(51,57,60) 109.6243 -DE/DX = 0.0 ! ! A145 A(58,57,59) 107.1498 -DE/DX = 0.0 ! ! A146 A(58,57,60) 110.1176 -DE/DX = 0.0 ! ! A147 A(59,57,60) 109.9187 -DE/DX = 0.0 ! ! A148 A(54,60,57) 109.2815 -DE/DX = 0.0 ! ! A149 A(54,60,61) 109.3271 -DE/DX = 0.0 ! ! A150 A(54,60,62) 109.4967 -DE/DX = 0.0 ! ! A151 A(57,60,61) 109.5863 -DE/DX = 0.0 ! ! A152 A(57,60,62) 109.509 -DE/DX = 0.0 ! ! A153 A(61,60,62) 109.626 -DE/DX = 0.0 ! ! A154 A(60,62,63) 109.9556 -DE/DX = 0.0 ! ! A155 A(60,62,64) 110.1569 -DE/DX = 0.0 ! ! A156 A(60,62,71) 109.464 -DE/DX = 0.0 ! ! A157 A(63,62,64) 107.1916 -DE/DX = 0.0 ! ! A158 A(63,62,71) 109.9994 -DE/DX = 0.0 ! ! A159 A(64,62,71) 110.0477 -DE/DX = 0.0 ! ! A160 A(51,65,66) 109.9604 -DE/DX = 0.0 ! ! A161 A(51,65,67) 110.1552 -DE/DX = 0.0 ! ! A162 A(51,65,71) 109.4577 -DE/DX = 0.0 ! ! A163 A(66,65,67) 107.1693 -DE/DX = 0.0 ! ! A164 A(66,65,71) 110.0263 -DE/DX = 0.0 ! ! A165 A(67,65,71) 110.0463 -DE/DX = 0.0 ! ! A166 A(53,68,69) 109.4924 -DE/DX = 0.0 ! ! A167 A(53,68,70) 109.0738 -DE/DX = 0.0 ! ! A168 A(53,68,71) 110.4329 -DE/DX = 0.0 ! ! A169 A(69,68,70) 107.2493 -DE/DX = 0.0 ! ! A170 A(69,68,71) 110.1482 -DE/DX = 0.0 ! ! A171 A(70,68,71) 110.3794 -DE/DX = 0.0 ! ! A172 A(62,71,65) 109.4373 -DE/DX = 0.0 ! ! A173 A(62,71,68) 109.2605 -DE/DX = 0.0 ! ! A174 A(62,71,72) 109.6826 -DE/DX = 0.0 ! ! A175 A(65,71,68) 109.5405 -DE/DX = 0.0 ! ! A176 A(65,71,72) 109.6767 -DE/DX = 0.0 ! ! A177 A(68,71,72) 109.2289 -DE/DX = 0.0 ! ! A178 A(15,74,75) 101.7396 -DE/DX = 0.0 ! ! A179 A(15,74,82) 113.0353 -DE/DX = 0.0 ! ! A180 A(15,74,83) 109.0839 -DE/DX = 0.0 ! ! A181 A(75,74,82) 113.249 -DE/DX = 0.0 ! ! A182 A(75,74,83) 110.987 -DE/DX = 0.0 ! ! A183 A(82,74,83) 108.5933 -DE/DX = 0.0 ! ! A184 A(18,75,74) 102.9073 -DE/DX = 0.0 ! ! A185 A(18,75,84) 110.6053 -DE/DX = 0.0 ! ! A186 A(18,75,85) 112.0845 -DE/DX = 0.0 ! ! A187 A(74,75,84) 110.3349 -DE/DX = 0.0 ! ! A188 A(74,75,85) 113.0233 -DE/DX = 0.0 ! ! A189 A(84,75,85) 107.8716 -DE/DX = 0.0 ! ! A190 A(9,76,77) 103.8988 -DE/DX = 0.0 ! ! A191 A(9,76,78) 110.6252 -DE/DX = 0.0 ! ! A192 A(9,76,79) 111.9467 -DE/DX = 0.0 ! ! A193 A(77,76,78) 111.1308 -DE/DX = 0.0 ! ! A194 A(77,76,79) 111.8569 -DE/DX = 0.0 ! ! A195 A(78,76,79) 107.4326 -DE/DX = 0.0 ! ! A196 A(12,77,76) 102.5998 -DE/DX = 0.0 ! ! A197 A(12,77,80) 112.8405 -DE/DX = 0.0 ! ! A198 A(12,77,81) 109.4994 -DE/DX = 0.0 ! ! A199 A(76,77,80) 112.9978 -DE/DX = 0.0 ! ! A200 A(76,77,81) 110.7087 -DE/DX = 0.0 ! ! A201 A(80,77,81) 108.1221 -DE/DX = 0.0 ! ! A202 A(22,86,87) 108.606 -DE/DX = 0.0 ! ! A203 A(22,86,91) 109.574 -DE/DX = 0.0 ! ! A204 A(22,86,95) 109.4707 -DE/DX = 0.0 ! ! A205 A(87,86,91) 109.7127 -DE/DX = 0.0 ! ! A206 A(87,86,95) 109.6185 -DE/DX = 0.0 ! ! A207 A(91,86,95) 109.8387 -DE/DX = 0.0 ! ! A208 A(86,87,88) 110.1742 -DE/DX = 0.0 ! ! A209 A(86,87,89) 110.7351 -DE/DX = 0.0 ! ! A210 A(86,87,90) 110.7971 -DE/DX = 0.0 ! ! A211 A(88,87,89) 108.4702 -DE/DX = 0.0 ! ! A212 A(88,87,90) 108.4634 -DE/DX = 0.0 ! ! A213 A(89,87,90) 108.1223 -DE/DX = 0.0 ! ! A214 A(86,91,92) 110.1692 -DE/DX = 0.0 ! ! A215 A(86,91,93) 110.7963 -DE/DX = 0.0 ! ! A216 A(86,91,94) 110.8546 -DE/DX = 0.0 ! ! A217 A(92,91,93) 108.3862 -DE/DX = 0.0 ! ! A218 A(92,91,94) 108.3637 -DE/DX = 0.0 ! ! A219 A(93,91,94) 108.187 -DE/DX = 0.0 ! ! A220 A(86,95,96) 110.8562 -DE/DX = 0.0 ! ! A221 A(86,95,97) 110.7593 -DE/DX = 0.0 ! ! A222 A(86,95,98) 110.1433 -DE/DX = 0.0 ! ! A223 A(96,95,97) 108.2097 -DE/DX = 0.0 ! ! A224 A(96,95,98) 108.365 -DE/DX = 0.0 ! ! A225 A(97,95,98) 108.426 -DE/DX = 0.0 ! ! A226 A(4,99,100) 129.7588 -DE/DX = 0.0 ! ! A227 A(4,99,102) 123.4398 -DE/DX = 0.0 ! ! A228 A(100,99,102) 106.1802 -DE/DX = 0.0 ! ! A229 A(99,100,101) 109.2909 -DE/DX = 0.0 ! ! A230 A(99,100,105) 104.8375 -DE/DX = 0.0 ! ! A231 A(99,100,111) 107.5516 -DE/DX = 0.0 ! ! A232 A(101,100,105) 110.9841 -DE/DX = 0.0 ! ! A233 A(101,100,111) 109.1126 -DE/DX = 0.0 ! ! A234 A(105,100,111) 114.8295 -DE/DX = 0.0 ! ! A235 A(99,102,103) 109.3747 -DE/DX = 0.0 ! ! A236 A(99,102,104) 107.952 -DE/DX = 0.0 ! ! A237 A(99,102,108) 104.9842 -DE/DX = 0.0 ! ! A238 A(103,102,104) 108.382 -DE/DX = 0.0 ! ! A239 A(103,102,108) 111.3189 -DE/DX = 0.0 ! ! A240 A(104,102,108) 114.6532 -DE/DX = 0.0 ! ! A241 A(100,105,106) 111.7241 -DE/DX = 0.0 ! ! A242 A(100,105,107) 110.3846 -DE/DX = 0.0 ! ! A243 A(100,105,108) 103.3829 -DE/DX = 0.0 ! ! A244 A(106,105,107) 107.798 -DE/DX = 0.0 ! ! A245 A(106,105,108) 112.862 -DE/DX = 0.0 ! ! A246 A(107,105,108) 110.6902 -DE/DX = 0.0 ! ! A247 A(102,108,105) 103.6673 -DE/DX = 0.0 ! ! A248 A(102,108,109) 111.3671 -DE/DX = 0.0 ! ! A249 A(102,108,110) 110.7565 -DE/DX = 0.0 ! ! A250 A(105,108,109) 112.6406 -DE/DX = 0.0 ! ! A251 A(105,108,110) 110.7625 -DE/DX = 0.0 ! ! A252 A(109,108,110) 107.6732 -DE/DX = 0.0 ! ! A253 L(3,4,7,5,-1) 178.4705 -DE/DX = 0.0 ! ! A254 L(1,21,22,15,-1) 176.0925 -DE/DX = 0.0 ! ! A255 L(21,22,86,48,-1) 178.7134 -DE/DX = 0.0 ! ! A256 L(3,4,7,5,-2) 185.951 -DE/DX = 0.0 ! ! A257 L(1,21,22,15,-2) 176.2173 -DE/DX = 0.0 ! ! A258 L(21,22,86,48,-2) 181.5581 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -22.972 -DE/DX = 0.0 ! ! D2 D(21,1,2,6) 97.3024 -DE/DX = 0.0 ! ! D3 D(26,1,2,6) -145.6048 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) -15.6374 -DE/DX = 0.0 ! ! D5 D(21,1,3,4) -122.3624 -DE/DX = 0.0 ! ! D6 D(26,1,3,4) 97.2984 -DE/DX = 0.0 ! ! D7 D(2,1,86,87) -27.7957 -DE/DX = 0.0 ! ! D8 D(2,1,86,91) 91.6574 -DE/DX = 0.0 ! ! D9 D(2,1,86,95) -145.9934 -DE/DX = 0.0 ! ! D10 D(3,1,86,87) 82.6495 -DE/DX = 0.0 ! ! D11 D(3,1,86,91) -157.8973 -DE/DX = 0.0 ! ! D12 D(3,1,86,95) -35.5481 -DE/DX = 0.0 ! ! D13 D(26,1,86,87) -133.9825 -DE/DX = 0.0 ! ! D14 D(26,1,86,91) -14.5293 -DE/DX = 0.0 ! ! D15 D(26,1,86,95) 107.8199 -DE/DX = 0.0 ! ! D16 D(2,1,26,23) -176.0678 -DE/DX = 0.0 ! ! D17 D(2,1,26,32) -55.9755 -DE/DX = 0.0 ! ! D18 D(2,1,26,40) 66.4081 -DE/DX = 0.0 ! ! D19 D(3,1,26,23) 68.3651 -DE/DX = 0.0 ! ! D20 D(3,1,26,32) -171.5425 -DE/DX = 0.0 ! ! D21 D(3,1,26,40) -49.1589 -DE/DX = 0.0 ! ! D22 D(21,1,26,23) -72.667 -DE/DX = 0.0 ! ! D23 D(21,1,26,32) 47.4253 -DE/DX = 0.0 ! ! D24 D(21,1,26,40) 169.8089 -DE/DX = 0.0 ! ! D25 D(1,2,6,5) 56.038 -DE/DX = 0.0 ! ! D26 D(1,2,6,53) -175.4991 -DE/DX = 0.0 ! ! D27 D(1,2,6,73) -63.2254 -DE/DX = 0.0 ! ! D28 D(1,3,4,5) 13.5094 -DE/DX = 0.0 ! ! D29 D(1,3,4,8) 124.0681 -DE/DX = 0.0 ! ! D30 D(1,3,4,99) -124.7298 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 23.7056 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -169.2072 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) -162.2454 -DE/DX = 0.0 ! ! D34 D(7,4,5,14) 4.8418 -DE/DX = 0.0 ! ! D35 D(8,4,5,6) -72.6131 -DE/DX = 0.0 ! ! D36 D(8,4,5,14) 94.4741 -DE/DX = 0.0 ! ! D37 D(99,4,5,6) 117.1125 -DE/DX = 0.0 ! ! D38 D(99,4,5,14) -75.8003 -DE/DX = 0.0 ! ! D39 D(5,4,7,9) 151.3827 -DE/DX = 0.0 ! ! D40 D(5,4,7,12) -3.8575 -DE/DX = 0.0 ! ! D41 D(8,4,7,9) 40.8687 -DE/DX = 0.0 ! ! D42 D(8,4,7,12) -114.3716 -DE/DX = 0.0 ! ! D43 D(99,4,7,9) -69.9693 -DE/DX = 0.0 ! ! D44 D(99,4,7,12) 134.7904 -DE/DX = 0.0 ! ! D45 D(3,4,8,15) 15.761 -DE/DX = 0.0 ! ! D46 D(3,4,8,18) -112.3375 -DE/DX = 0.0 ! ! D47 D(5,4,8,15) 107.3448 -DE/DX = 0.0 ! ! D48 D(5,4,8,18) -20.7537 -DE/DX = 0.0 ! ! D49 D(7,4,8,15) -163.5817 -DE/DX = 0.0 ! ! D50 D(7,4,8,18) 68.3198 -DE/DX = 0.0 ! ! D51 D(99,4,8,15) -79.5687 -DE/DX = 0.0 ! ! D52 D(99,4,8,18) 152.3328 -DE/DX = 0.0 ! ! D53 D(3,4,99,100) 132.0986 -DE/DX = 0.0 ! ! D54 D(3,4,99,102) -37.5718 -DE/DX = 0.0 ! ! D55 D(5,4,99,100) 40.0089 -DE/DX = 0.0 ! ! D56 D(5,4,99,102) -129.6615 -DE/DX = 0.0 ! ! D57 D(7,4,99,100) -42.4204 -DE/DX = 0.0 ! ! D58 D(7,4,99,102) 147.9092 -DE/DX = 0.0 ! ! D59 D(8,4,99,100) -130.2513 -DE/DX = 0.0 ! ! D60 D(8,4,99,102) 60.0783 -DE/DX = 0.0 ! ! D61 D(4,5,6,2) -46.7967 -DE/DX = 0.0 ! ! D62 D(4,5,6,53) -164.3898 -DE/DX = 0.0 ! ! D63 D(4,5,6,73) 54.2193 -DE/DX = 0.0 ! ! D64 D(14,5,6,2) 154.109 -DE/DX = 0.0 ! ! D65 D(14,5,6,53) 36.516 -DE/DX = 0.0 ! ! D66 D(14,5,6,73) -104.875 -DE/DX = 0.0 ! ! D67 D(4,5,14,12) -11.0483 -DE/DX = 0.0 ! ! D68 D(6,5,14,12) 151.8048 -DE/DX = 0.0 ! ! D69 D(2,6,53,48) 53.5094 -DE/DX = 0.0 ! ! D70 D(2,6,53,54) -70.0402 -DE/DX = 0.0 ! ! D71 D(2,6,53,68) 171.2622 -DE/DX = 0.0 ! ! D72 D(5,6,53,48) 172.1315 -DE/DX = 0.0 ! ! D73 D(5,6,53,54) 48.582 -DE/DX = 0.0 ! ! D74 D(5,6,53,68) -70.1157 -DE/DX = 0.0 ! ! D75 D(73,6,53,48) -44.2927 -DE/DX = 0.0 ! ! D76 D(73,6,53,54) -167.8422 -DE/DX = 0.0 ! ! D77 D(73,6,53,68) 73.4602 -DE/DX = 0.0 ! ! D78 D(4,7,9,10) 106.5871 -DE/DX = 0.0 ! ! D79 D(4,7,9,11) -11.2513 -DE/DX = 0.0 ! ! D80 D(4,7,9,76) -133.1424 -DE/DX = 0.0 ! ! D81 D(12,7,9,10) -94.2538 -DE/DX = 0.0 ! ! D82 D(12,7,9,11) 147.9079 -DE/DX = 0.0 ! ! D83 D(12,7,9,76) 26.0168 -DE/DX = 0.0 ! ! D84 D(4,7,12,13) -122.1928 -DE/DX = 0.0 ! ! D85 D(4,7,12,14) -3.1847 -DE/DX = 0.0 ! ! D86 D(4,7,12,77) 118.8016 -DE/DX = 0.0 ! ! D87 D(9,7,12,13) 79.8446 -DE/DX = 0.0 ! ! D88 D(9,7,12,14) -161.1472 -DE/DX = 0.0 ! ! D89 D(9,7,12,77) -39.1609 -DE/DX = 0.0 ! ! D90 D(4,8,15,16) 18.2137 -DE/DX = 0.0 ! ! D91 D(4,8,15,17) 137.9279 -DE/DX = 0.0 ! ! D92 D(4,8,15,74) -102.2779 -DE/DX = 0.0 ! ! D93 D(18,8,15,16) 146.6558 -DE/DX = 0.0 ! ! D94 D(18,8,15,17) -93.63 -DE/DX = 0.0 ! ! D95 D(18,8,15,74) 26.1642 -DE/DX = 0.0 ! ! D96 D(4,8,18,19) 7.2056 -DE/DX = 0.0 ! ! D97 D(4,8,18,20) -110.3936 -DE/DX = 0.0 ! ! D98 D(4,8,18,75) 128.0934 -DE/DX = 0.0 ! ! D99 D(15,8,18,19) -125.0479 -DE/DX = 0.0 ! ! D100 D(15,8,18,20) 117.3528 -DE/DX = 0.0 ! ! D101 D(15,8,18,75) -4.1601 -DE/DX = 0.0 ! ! D102 D(7,9,76,77) -2.4528 -DE/DX = 0.0 ! ! D103 D(7,9,76,78) -121.7895 -DE/DX = 0.0 ! ! D104 D(7,9,76,79) 118.424 -DE/DX = 0.0 ! ! D105 D(10,9,76,77) 116.8608 -DE/DX = 0.0 ! ! D106 D(10,9,76,78) -2.4759 -DE/DX = 0.0 ! ! D107 D(10,9,76,79) -122.2624 -DE/DX = 0.0 ! ! D108 D(11,9,76,77) -120.0062 -DE/DX = 0.0 ! ! D109 D(11,9,76,78) 120.6571 -DE/DX = 0.0 ! ! D110 D(11,9,76,79) 0.8706 -DE/DX = 0.0 ! ! D111 D(7,12,14,5) 8.7732 -DE/DX = 0.0 ! ! D112 D(13,12,14,5) 127.94 -DE/DX = 0.0 ! ! D113 D(77,12,14,5) -106.1445 -DE/DX = 0.0 ! ! D114 D(7,12,77,76) 35.5044 -DE/DX = 0.0 ! ! D115 D(7,12,77,80) 157.4116 -DE/DX = 0.0 ! ! D116 D(7,12,77,81) -82.1114 -DE/DX = 0.0 ! ! D117 D(13,12,77,76) -82.752 -DE/DX = 0.0 ! ! D118 D(13,12,77,80) 39.1552 -DE/DX = 0.0 ! ! D119 D(13,12,77,81) 159.6322 -DE/DX = 0.0 ! ! D120 D(14,12,77,76) 152.0279 -DE/DX = 0.0 ! ! D121 D(14,12,77,80) -86.0648 -DE/DX = 0.0 ! ! D122 D(14,12,77,81) 34.4121 -DE/DX = 0.0 ! ! D123 D(8,15,74,75) -36.9499 -DE/DX = 0.0 ! ! D124 D(8,15,74,82) -158.7162 -DE/DX = 0.0 ! ! D125 D(8,15,74,83) 80.3712 -DE/DX = 0.0 ! ! D126 D(16,15,74,75) -153.5113 -DE/DX = 0.0 ! ! D127 D(16,15,74,82) 84.7225 -DE/DX = 0.0 ! ! D128 D(16,15,74,83) -36.1902 -DE/DX = 0.0 ! ! D129 D(17,15,74,75) 81.4888 -DE/DX = 0.0 ! ! D130 D(17,15,74,82) -40.2774 -DE/DX = 0.0 ! ! D131 D(17,15,74,83) -161.19 -DE/DX = 0.0 ! ! D132 D(8,18,75,74) -19.167 -DE/DX = 0.0 ! ! D133 D(8,18,75,84) 98.6754 -DE/DX = 0.0 ! ! D134 D(8,18,75,85) -140.9023 -DE/DX = 0.0 ! ! D135 D(19,18,75,74) 98.2302 -DE/DX = 0.0 ! ! D136 D(19,18,75,84) -143.9274 -DE/DX = 0.0 ! ! D137 D(19,18,75,85) -23.5051 -DE/DX = 0.0 ! ! D138 D(20,18,75,74) -138.6641 -DE/DX = 0.0 ! ! D139 D(20,18,75,84) -20.8216 -DE/DX = 0.0 ! ! D140 D(20,18,75,85) 99.6006 -DE/DX = 0.0 ! ! D141 D(24,23,26,1) 61.4167 -DE/DX = 0.0 ! ! D142 D(24,23,26,32) -62.0848 -DE/DX = 0.0 ! ! D143 D(24,23,26,40) 179.5874 -DE/DX = 0.0 ! ! D144 D(25,23,26,1) -55.6626 -DE/DX = 0.0 ! ! D145 D(25,23,26,32) -179.1641 -DE/DX = 0.0 ! ! D146 D(25,23,26,40) 62.508 -DE/DX = 0.0 ! ! D147 D(27,23,26,1) -177.1722 -DE/DX = 0.0 ! ! D148 D(27,23,26,32) 59.3263 -DE/DX = 0.0 ! ! D149 D(27,23,26,40) -59.0016 -DE/DX = 0.0 ! ! D150 D(24,23,27,28) -59.0673 -DE/DX = 0.0 ! ! D151 D(24,23,27,29) 60.9761 -DE/DX = 0.0 ! ! D152 D(24,23,27,43) -179.1499 -DE/DX = 0.0 ! ! D153 D(25,23,27,28) 59.4217 -DE/DX = 0.0 ! ! D154 D(25,23,27,29) 179.465 -DE/DX = 0.0 ! ! D155 D(25,23,27,43) -60.6609 -DE/DX = 0.0 ! ! D156 D(26,23,27,28) 179.8826 -DE/DX = 0.0 ! ! D157 D(26,23,27,29) -60.074 -DE/DX = 0.0 ! ! D158 D(26,23,27,43) 59.8 -DE/DX = 0.0 ! ! D159 D(1,26,32,33) 59.9568 -DE/DX = 0.0 ! ! D160 D(1,26,32,34) -57.5022 -DE/DX = 0.0 ! ! D161 D(1,26,32,35) -179.1522 -DE/DX = 0.0 ! ! D162 D(23,26,32,33) 179.8052 -DE/DX = 0.0 ! ! D163 D(23,26,32,34) 62.3462 -DE/DX = 0.0 ! ! D164 D(23,26,32,35) -59.3038 -DE/DX = 0.0 ! ! D165 D(40,26,32,33) -62.4641 -DE/DX = 0.0 ! ! D166 D(40,26,32,34) -179.9231 -DE/DX = 0.0 ! ! D167 D(40,26,32,35) 58.4269 -DE/DX = 0.0 ! ! D168 D(1,26,40,41) 54.7533 -DE/DX = 0.0 ! ! D169 D(1,26,40,42) -61.6947 -DE/DX = 0.0 ! ! D170 D(1,26,40,46) 176.6055 -DE/DX = 0.0 ! ! D171 D(23,26,40,41) -62.4783 -DE/DX = 0.0 ! ! D172 D(23,26,40,42) -178.9263 -DE/DX = 0.0 ! ! D173 D(23,26,40,46) 59.3739 -DE/DX = 0.0 ! ! D174 D(32,26,40,41) 179.8116 -DE/DX = 0.0 ! ! D175 D(32,26,40,42) 63.3636 -DE/DX = 0.0 ! ! D176 D(32,26,40,46) -58.3363 -DE/DX = 0.0 ! ! D177 D(23,27,29,30) -61.2003 -DE/DX = 0.0 ! ! D178 D(23,27,29,31) -179.1312 -DE/DX = 0.0 ! ! D179 D(23,27,29,35) 59.679 -DE/DX = 0.0 ! ! D180 D(28,27,29,30) 58.6356 -DE/DX = 0.0 ! ! D181 D(28,27,29,31) -59.2953 -DE/DX = 0.0 ! ! D182 D(28,27,29,35) 179.5148 -DE/DX = 0.0 ! ! D183 D(43,27,29,30) 178.9417 -DE/DX = 0.0 ! ! D184 D(43,27,29,31) 61.0108 -DE/DX = 0.0 ! ! D185 D(43,27,29,35) -60.179 -DE/DX = 0.0 ! ! D186 D(23,27,43,44) 60.9899 -DE/DX = 0.0 ! ! D187 D(23,27,43,45) 178.8892 -DE/DX = 0.0 ! ! D188 D(23,27,43,46) -59.7665 -DE/DX = 0.0 ! ! D189 D(28,27,43,44) -58.8821 -DE/DX = 0.0 ! ! D190 D(28,27,43,45) 59.0171 -DE/DX = 0.0 ! ! D191 D(28,27,43,46) -179.6386 -DE/DX = 0.0 ! ! D192 D(29,27,43,44) -179.185 -DE/DX = 0.0 ! ! D193 D(29,27,43,45) -61.2858 -DE/DX = 0.0 ! ! D194 D(29,27,43,46) 60.0585 -DE/DX = 0.0 ! ! D195 D(27,29,35,32) -59.7741 -DE/DX = 0.0 ! ! D196 D(27,29,35,36) -179.5987 -DE/DX = 0.0 ! ! D197 D(27,29,35,37) 60.1463 -DE/DX = 0.0 ! ! D198 D(30,29,35,32) 61.1101 -DE/DX = 0.0 ! ! D199 D(30,29,35,36) -58.7146 -DE/DX = 0.0 ! ! D200 D(30,29,35,37) -178.9696 -DE/DX = 0.0 ! ! D201 D(31,29,35,32) 179.0109 -DE/DX = 0.0 ! ! D202 D(31,29,35,36) 59.1862 -DE/DX = 0.0 ! ! D203 D(31,29,35,37) -61.0688 -DE/DX = 0.0 ! ! D204 D(26,32,35,29) 60.3113 -DE/DX = 0.0 ! ! D205 D(26,32,35,36) -179.6305 -DE/DX = 0.0 ! ! D206 D(26,32,35,37) -59.6337 -DE/DX = 0.0 ! ! D207 D(33,32,35,29) -178.5896 -DE/DX = 0.0 ! ! D208 D(33,32,35,36) -58.5314 -DE/DX = 0.0 ! ! D209 D(33,32,35,37) 61.4654 -DE/DX = 0.0 ! ! D210 D(34,32,35,29) -61.231 -DE/DX = 0.0 ! ! D211 D(34,32,35,36) 58.8272 -DE/DX = 0.0 ! ! D212 D(34,32,35,37) 178.824 -DE/DX = 0.0 ! ! D213 D(29,35,37,38) 61.331 -DE/DX = 0.0 ! ! D214 D(29,35,37,39) 179.1395 -DE/DX = 0.0 ! ! D215 D(29,35,37,46) -59.9984 -DE/DX = 0.0 ! ! D216 D(32,35,37,38) -178.7015 -DE/DX = 0.0 ! ! D217 D(32,35,37,39) -60.893 -DE/DX = 0.0 ! ! D218 D(32,35,37,46) 59.9691 -DE/DX = 0.0 ! ! D219 D(36,35,37,38) -58.9313 -DE/DX = 0.0 ! ! D220 D(36,35,37,39) 58.8772 -DE/DX = 0.0 ! ! D221 D(36,35,37,46) 179.7393 -DE/DX = 0.0 ! ! D222 D(35,37,46,40) -59.9091 -DE/DX = 0.0 ! ! D223 D(35,37,46,43) 59.8819 -DE/DX = 0.0 ! ! D224 D(35,37,46,47) -179.8652 -DE/DX = 0.0 ! ! D225 D(38,37,46,40) 178.8712 -DE/DX = 0.0 ! ! D226 D(38,37,46,43) -61.3378 -DE/DX = 0.0 ! ! D227 D(38,37,46,47) 58.9151 -DE/DX = 0.0 ! ! D228 D(39,37,46,40) 60.9559 -DE/DX = 0.0 ! ! D229 D(39,37,46,43) -179.253 -DE/DX = 0.0 ! ! D230 D(39,37,46,47) -59.0001 -DE/DX = 0.0 ! ! D231 D(26,40,46,37) 59.4094 -DE/DX = 0.0 ! ! D232 D(26,40,46,43) -60.541 -DE/DX = 0.0 ! ! D233 D(26,40,46,47) 179.5584 -DE/DX = 0.0 ! ! D234 D(41,40,46,37) -179.8297 -DE/DX = 0.0 ! ! D235 D(41,40,46,43) 60.22 -DE/DX = 0.0 ! ! D236 D(41,40,46,47) -59.6807 -DE/DX = 0.0 ! ! D237 D(42,40,46,37) -61.8043 -DE/DX = 0.0 ! ! D238 D(42,40,46,43) 178.2454 -DE/DX = 0.0 ! ! D239 D(42,40,46,47) 58.3448 -DE/DX = 0.0 ! ! D240 D(27,43,46,37) -59.9096 -DE/DX = 0.0 ! ! D241 D(27,43,46,40) 60.0416 -DE/DX = 0.0 ! ! D242 D(27,43,46,47) 179.7929 -DE/DX = 0.0 ! ! D243 D(44,43,46,37) 179.2745 -DE/DX = 0.0 ! ! D244 D(44,43,46,40) -60.7743 -DE/DX = 0.0 ! ! D245 D(44,43,46,47) 58.977 -DE/DX = 0.0 ! ! D246 D(45,43,46,37) 61.3348 -DE/DX = 0.0 ! ! D247 D(45,43,46,40) -178.7139 -DE/DX = 0.0 ! ! D248 D(45,43,46,47) -58.9626 -DE/DX = 0.0 ! ! D249 D(49,48,51,52) 57.6074 -DE/DX = 0.0 ! ! D250 D(49,48,51,57) -62.4078 -DE/DX = 0.0 ! ! D251 D(49,48,51,65) 177.7094 -DE/DX = 0.0 ! ! D252 D(50,48,51,52) -59.7138 -DE/DX = 0.0 ! ! D253 D(50,48,51,57) -179.729 -DE/DX = 0.0 ! ! D254 D(50,48,51,65) 60.3882 -DE/DX = 0.0 ! ! D255 D(53,48,51,52) 179.215 -DE/DX = 0.0 ! ! D256 D(53,48,51,57) 59.1998 -DE/DX = 0.0 ! ! D257 D(53,48,51,65) -60.683 -DE/DX = 0.0 ! ! D258 D(49,48,53,6) -61.7963 -DE/DX = 0.0 ! ! D259 D(49,48,53,54) 63.514 -DE/DX = 0.0 ! ! D260 D(49,48,53,68) -178.7346 -DE/DX = 0.0 ! ! D261 D(50,48,53,6) 55.1664 -DE/DX = 0.0 ! ! D262 D(50,48,53,54) -179.5233 -DE/DX = 0.0 ! ! D263 D(50,48,53,68) -61.7719 -DE/DX = 0.0 ! ! D264 D(51,48,53,6) 176.54 -DE/DX = 0.0 ! ! D265 D(51,48,53,54) -58.1496 -DE/DX = 0.0 ! ! D266 D(51,48,53,68) 59.6018 -DE/DX = 0.0 ! ! D267 D(48,51,57,58) 178.5975 -DE/DX = 0.0 ! ! D268 D(48,51,57,59) 60.7967 -DE/DX = 0.0 ! ! D269 D(48,51,57,60) -60.146 -DE/DX = 0.0 ! ! D270 D(52,51,57,58) 58.7291 -DE/DX = 0.0 ! ! D271 D(52,51,57,59) -59.0717 -DE/DX = 0.0 ! ! D272 D(52,51,57,60) 179.9857 -DE/DX = 0.0 ! ! D273 D(65,51,57,58) -61.5664 -DE/DX = 0.0 ! ! D274 D(65,51,57,59) -179.3672 -DE/DX = 0.0 ! ! D275 D(65,51,57,60) 59.6901 -DE/DX = 0.0 ! ! D276 D(48,51,65,66) -61.1354 -DE/DX = 0.0 ! ! D277 D(48,51,65,67) -179.0305 -DE/DX = 0.0 ! ! D278 D(48,51,65,71) 59.8431 -DE/DX = 0.0 ! ! D279 D(52,51,65,66) 58.801 -DE/DX = 0.0 ! ! D280 D(52,51,65,67) -59.0941 -DE/DX = 0.0 ! ! D281 D(52,51,65,71) 179.7795 -DE/DX = 0.0 ! ! D282 D(57,51,65,66) 179.0775 -DE/DX = 0.0 ! ! D283 D(57,51,65,67) 61.1824 -DE/DX = 0.0 ! ! D284 D(57,51,65,71) -59.944 -DE/DX = 0.0 ! ! D285 D(6,53,54,55) 61.719 -DE/DX = 0.0 ! ! D286 D(6,53,54,56) -55.3252 -DE/DX = 0.0 ! ! D287 D(6,53,54,60) -177.2987 -DE/DX = 0.0 ! ! D288 D(48,53,54,55) -62.712 -DE/DX = 0.0 ! ! D289 D(48,53,54,56) -179.7563 -DE/DX = 0.0 ! ! D290 D(48,53,54,60) 58.2703 -DE/DX = 0.0 ! ! D291 D(68,53,54,55) 179.5857 -DE/DX = 0.0 ! ! D292 D(68,53,54,56) 62.5414 -DE/DX = 0.0 ! ! D293 D(68,53,54,60) -59.432 -DE/DX = 0.0 ! ! D294 D(6,53,68,69) -57.5144 -DE/DX = 0.0 ! ! D295 D(6,53,68,70) 59.5649 -DE/DX = 0.0 ! ! D296 D(6,53,68,71) -178.9672 -DE/DX = 0.0 ! ! D297 D(48,53,68,69) 62.2413 -DE/DX = 0.0 ! ! D298 D(48,53,68,70) 179.3205 -DE/DX = 0.0 ! ! D299 D(48,53,68,71) -59.2116 -DE/DX = 0.0 ! ! D300 D(54,53,68,69) -179.1141 -DE/DX = 0.0 ! ! D301 D(54,53,68,70) -62.0348 -DE/DX = 0.0 ! ! D302 D(54,53,68,71) 59.4331 -DE/DX = 0.0 ! ! D303 D(53,54,60,57) -59.4831 -DE/DX = 0.0 ! ! D304 D(53,54,60,61) -179.4205 -DE/DX = 0.0 ! ! D305 D(53,54,60,62) 60.4627 -DE/DX = 0.0 ! ! D306 D(55,54,60,57) 61.4551 -DE/DX = 0.0 ! ! D307 D(55,54,60,61) -58.4823 -DE/DX = 0.0 ! ! D308 D(55,54,60,62) -178.5991 -DE/DX = 0.0 ! ! D309 D(56,54,60,57) 179.3332 -DE/DX = 0.0 ! ! D310 D(56,54,60,61) 59.3958 -DE/DX = 0.0 ! ! D311 D(56,54,60,62) -60.721 -DE/DX = 0.0 ! ! D312 D(51,57,60,54) 60.2666 -DE/DX = 0.0 ! ! D313 D(51,57,60,61) -179.9555 -DE/DX = 0.0 ! ! D314 D(51,57,60,62) -59.6716 -DE/DX = 0.0 ! ! D315 D(58,57,60,54) -178.5161 -DE/DX = 0.0 ! ! D316 D(58,57,60,61) -58.7382 -DE/DX = 0.0 ! ! D317 D(58,57,60,62) 61.5457 -DE/DX = 0.0 ! ! D318 D(59,57,60,54) -60.6929 -DE/DX = 0.0 ! ! D319 D(59,57,60,61) 59.0849 -DE/DX = 0.0 ! ! D320 D(59,57,60,62) 179.3688 -DE/DX = 0.0 ! ! D321 D(54,60,62,63) 61.0318 -DE/DX = 0.0 ! ! D322 D(54,60,62,64) 178.9522 -DE/DX = 0.0 ! ! D323 D(54,60,62,71) -59.9145 -DE/DX = 0.0 ! ! D324 D(57,60,62,63) -179.1618 -DE/DX = 0.0 ! ! D325 D(57,60,62,64) -61.2414 -DE/DX = 0.0 ! ! D326 D(57,60,62,71) 59.8919 -DE/DX = 0.0 ! ! D327 D(61,60,62,63) -58.9022 -DE/DX = 0.0 ! ! D328 D(61,60,62,64) 59.0183 -DE/DX = 0.0 ! ! D329 D(61,60,62,71) -179.8485 -DE/DX = 0.0 ! ! D330 D(60,62,71,65) -60.204 -DE/DX = 0.0 ! ! D331 D(60,62,71,68) 59.7314 -DE/DX = 0.0 ! ! D332 D(60,62,71,72) 179.4347 -DE/DX = 0.0 ! ! D333 D(63,62,71,65) 178.8763 -DE/DX = 0.0 ! ! D334 D(63,62,71,68) -61.1883 -DE/DX = 0.0 ! ! D335 D(63,62,71,72) 58.515 -DE/DX = 0.0 ! ! D336 D(64,62,71,65) 60.9953 -DE/DX = 0.0 ! ! D337 D(64,62,71,68) -179.0693 -DE/DX = 0.0 ! ! D338 D(64,62,71,72) -59.366 -DE/DX = 0.0 ! ! D339 D(51,65,71,62) 60.2357 -DE/DX = 0.0 ! ! D340 D(51,65,71,68) -59.5279 -DE/DX = 0.0 ! ! D341 D(51,65,71,72) -179.3994 -DE/DX = 0.0 ! ! D342 D(66,65,71,62) -178.8258 -DE/DX = 0.0 ! ! D343 D(66,65,71,68) 61.4107 -DE/DX = 0.0 ! ! D344 D(66,65,71,72) -58.4609 -DE/DX = 0.0 ! ! D345 D(67,65,71,62) -60.9566 -DE/DX = 0.0 ! ! D346 D(67,65,71,68) 179.2798 -DE/DX = 0.0 ! ! D347 D(67,65,71,72) 59.4083 -DE/DX = 0.0 ! ! D348 D(53,68,71,62) -60.067 -DE/DX = 0.0 ! ! D349 D(53,68,71,65) 59.805 -DE/DX = 0.0 ! ! D350 D(53,68,71,72) 179.9503 -DE/DX = 0.0 ! ! D351 D(69,68,71,62) 178.8696 -DE/DX = 0.0 ! ! D352 D(69,68,71,65) -61.2585 -DE/DX = 0.0 ! ! D353 D(69,68,71,72) 58.8869 -DE/DX = 0.0 ! ! D354 D(70,68,71,62) 60.6242 -DE/DX = 0.0 ! ! D355 D(70,68,71,65) -179.5039 -DE/DX = 0.0 ! ! D356 D(70,68,71,72) -59.3585 -DE/DX = 0.0 ! ! D357 D(15,74,75,18) 33.5647 -DE/DX = 0.0 ! ! D358 D(15,74,75,84) -84.4681 -DE/DX = 0.0 ! ! D359 D(15,74,75,85) 154.6616 -DE/DX = 0.0 ! ! D360 D(82,74,75,18) 155.183 -DE/DX = 0.0 ! ! D361 D(82,74,75,84) 37.1502 -DE/DX = 0.0 ! ! D362 D(82,74,75,85) -83.7201 -DE/DX = 0.0 ! ! D363 D(83,74,75,18) -82.3722 -DE/DX = 0.0 ! ! D364 D(83,74,75,84) 159.595 -DE/DX = 0.0 ! ! D365 D(83,74,75,85) 38.7247 -DE/DX = 0.0 ! ! D366 D(9,76,77,12) -19.611 -DE/DX = 0.0 ! ! D367 D(9,76,77,80) -141.4112 -DE/DX = 0.0 ! ! D368 D(9,76,77,81) 97.143 -DE/DX = 0.0 ! ! D369 D(78,76,77,12) 99.3801 -DE/DX = 0.0 ! ! D370 D(78,76,77,80) -22.4201 -DE/DX = 0.0 ! ! D371 D(78,76,77,81) -143.8659 -DE/DX = 0.0 ! ! D372 D(79,76,77,12) -140.5481 -DE/DX = 0.0 ! ! D373 D(79,76,77,80) 97.6517 -DE/DX = 0.0 ! ! D374 D(79,76,77,81) -23.7941 -DE/DX = 0.0 ! ! D375 D(22,86,87,88) -179.9843 -DE/DX = 0.0 ! ! D376 D(22,86,87,89) -59.9851 -DE/DX = 0.0 ! ! D377 D(22,86,87,90) 59.9852 -DE/DX = 0.0 ! ! D378 D(91,86,87,88) 60.2715 -DE/DX = 0.0 ! ! D379 D(91,86,87,89) -179.7294 -DE/DX = 0.0 ! ! D380 D(91,86,87,90) -59.7591 -DE/DX = 0.0 ! ! D381 D(95,86,87,88) -60.4212 -DE/DX = 0.0 ! ! D382 D(95,86,87,89) 59.5779 -DE/DX = 0.0 ! ! D383 D(95,86,87,90) 179.5483 -DE/DX = 0.0 ! ! D384 D(22,86,91,92) -179.6096 -DE/DX = 0.0 ! ! D385 D(22,86,91,93) -59.6792 -DE/DX = 0.0 ! ! D386 D(22,86,91,94) 60.4506 -DE/DX = 0.0 ! ! D387 D(87,86,91,92) -60.4587 -DE/DX = 0.0 ! ! D388 D(87,86,91,93) 59.4717 -DE/DX = 0.0 ! ! D389 D(87,86,91,94) 179.6014 -DE/DX = 0.0 ! ! D390 D(95,86,91,92) 60.1006 -DE/DX = 0.0 ! ! D391 D(95,86,91,93) -179.969 -DE/DX = 0.0 ! ! D392 D(95,86,91,94) -59.8393 -DE/DX = 0.0 ! ! D393 D(22,86,95,96) -60.6559 -DE/DX = 0.0 ! ! D394 D(22,86,95,97) 59.4791 -DE/DX = 0.0 ! ! D395 D(22,86,95,98) 179.4185 -DE/DX = 0.0 ! ! D396 D(87,86,95,96) -179.6872 -DE/DX = 0.0 ! ! D397 D(87,86,95,97) -59.5522 -DE/DX = 0.0 ! ! D398 D(87,86,95,98) 60.3872 -DE/DX = 0.0 ! ! D399 D(91,86,95,96) 59.6966 -DE/DX = 0.0 ! ! D400 D(91,86,95,97) 179.8315 -DE/DX = 0.0 ! ! D401 D(91,86,95,98) -60.229 -DE/DX = 0.0 ! ! D402 D(4,99,100,101) -93.3829 -DE/DX = 0.0 ! ! D403 D(4,99,100,105) 147.59 -DE/DX = 0.0 ! ! D404 D(4,99,100,111) 24.947 -DE/DX = 0.0 ! ! D405 D(102,99,100,101) 77.6539 -DE/DX = 0.0 ! ! D406 D(102,99,100,105) -41.3732 -DE/DX = 0.0 ! ! D407 D(102,99,100,111) -164.0162 -DE/DX = 0.0 ! ! D408 D(4,99,102,103) 92.2428 -DE/DX = 0.0 ! ! D409 D(4,99,102,104) -25.4884 -DE/DX = 0.0 ! ! D410 D(4,99,102,108) -148.2145 -DE/DX = 0.0 ! ! D411 D(100,99,102,103) -79.5051 -DE/DX = 0.0 ! ! D412 D(100,99,102,104) 162.7637 -DE/DX = 0.0 ! ! D413 D(100,99,102,108) 40.0376 -DE/DX = 0.0 ! ! D414 D(99,100,105,106) 147.0073 -DE/DX = 0.0 ! ! D415 D(99,100,105,107) -93.0543 -DE/DX = 0.0 ! ! D416 D(99,100,105,108) 25.3603 -DE/DX = 0.0 ! ! D417 D(101,100,105,106) 29.126 -DE/DX = 0.0 ! ! D418 D(101,100,105,107) 149.0644 -DE/DX = 0.0 ! ! D419 D(101,100,105,108) -92.521 -DE/DX = 0.0 ! ! D420 D(111,100,105,106) -95.1975 -DE/DX = 0.0 ! ! D421 D(111,100,105,107) 24.7409 -DE/DX = 0.0 ! ! D422 D(111,100,105,108) 143.1555 -DE/DX = 0.0 ! ! D423 D(99,102,108,105) -22.1515 -DE/DX = 0.0 ! ! D424 D(99,102,108,109) -143.5203 -DE/DX = 0.0 ! ! D425 D(99,102,108,110) 96.6847 -DE/DX = 0.0 ! ! D426 D(103,102,108,105) 96.0844 -DE/DX = 0.0 ! ! D427 D(103,102,108,109) -25.2844 -DE/DX = 0.0 ! ! D428 D(103,102,108,110) -145.0794 -DE/DX = 0.0 ! ! D429 D(104,102,108,105) -140.44 -DE/DX = 0.0 ! ! D430 D(104,102,108,109) 98.1912 -DE/DX = 0.0 ! ! D431 D(104,102,108,110) -21.6039 -DE/DX = 0.0 ! ! D432 D(100,105,108,102) -1.8764 -DE/DX = 0.0 ! ! D433 D(100,105,108,109) 118.6338 -DE/DX = 0.0 ! ! D434 D(100,105,108,110) -120.7085 -DE/DX = 0.0 ! ! D435 D(106,105,108,102) -122.755 -DE/DX = 0.0 ! ! D436 D(106,105,108,109) -2.2448 -DE/DX = 0.0 ! ! D437 D(106,105,108,110) 118.4129 -DE/DX = 0.0 ! ! D438 D(107,105,108,102) 116.3256 -DE/DX = 0.0 ! ! D439 D(107,105,108,109) -123.1642 -DE/DX = 0.0 ! ! D440 D(107,105,108,110) -2.5065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.182181D+01 0.463057D+01 0.154459D+02 x -0.152793D+01 -0.388361D+01 -0.129543D+02 y 0.900812D+00 0.228964D+01 0.763740D+01 z -0.415871D+00 -0.105704D+01 -0.352590D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.571310D+03 0.846594D+02 0.941963D+02 aniso 0.537356D+02 0.796279D+01 0.885980D+01 xx 0.558344D+03 0.827381D+02 0.920585D+02 yx 0.383108D+01 0.567708D+00 0.631660D+00 yy 0.584349D+03 0.865916D+02 0.963461D+02 zx -0.194221D+02 -0.287806D+01 -0.320228D+01 zy 0.200386D+02 0.296941D+01 0.330392D+01 zz 0.571236D+03 0.846485D+02 0.941841D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.68617742 2.07996819 -1.47168500 1 0.67009089 -0.46587296 -1.46521998 8 0.26129700 2.78175739 0.81389493 3 -1.05043122 0.98613759 3.75742117 8 -0.54358537 -2.20938281 1.97920490 6 1.01838445 -2.52881258 0.19137333 8 -2.85673340 -1.04239972 6.76290995 8 1.96499581 1.74164531 6.08382061 6 -2.80747334 -0.14772547 9.30502703 1 -4.69065562 0.60314392 9.82380733 1 -1.42640775 1.40212487 9.37814017 6 -3.38252267 -3.67905346 6.80868510 1 -5.44090805 -3.99427377 7.07221043 1 -2.78680304 -4.44431613 4.97400607 6 3.67361403 3.70718517 5.34733381 1 2.69741987 4.87957908 3.94050090 1 4.18333465 4.85815321 7.02319505 6 3.34608671 -0.53429901 6.64524802 1 2.54746458 -2.05085145 5.46474287 1 3.06284755 -1.03144793 8.65181225 6 3.30110355 2.39566704 -2.40521684 6 5.51465483 2.54131080 -3.00176310 6 -1.47303895 5.59844755 -3.79586365 1 0.37077742 6.25666872 -4.52555567 1 -1.76297481 6.49368631 -1.93646152 6 -1.40196567 2.69487430 -3.44204374 6 -3.59842494 6.34879827 -5.63126492 1 -3.61794190 8.42522623 -5.85311714 6 -3.13079167 5.09402065 -8.21322258 1 -1.31410090 5.75308766 -9.00867342 1 -4.63053490 5.64118156 -9.56233547 6 -0.95681383 1.47000294 -6.04302602 1 -0.89076189 -0.60386314 -5.84690273 1 0.89202088 2.06972948 -6.80395542 6 -3.08272463 2.20409964 -7.88861339 1 -2.73378939 1.29664364 -9.73625010 6 -5.63820430 1.30586164 -6.82647489 1 -7.17643956 1.78421897 -8.15842008 1 -5.63073435 -0.77371132 -6.61444881 6 -3.98653603 1.83595048 -2.40624717 1 -4.29142050 2.71200902 -0.54468998 1 -3.96471733 -0.22650226 -2.10528332 6 -6.15455575 5.45457205 -4.56865826 1 -6.51943335 6.36887709 -2.72455290 1 -7.70317297 6.01700716 -5.85509440 6 -6.11259810 2.56413733 -4.24682608 1 -7.94389738 1.91932550 -3.47741127 6 2.70369521 -4.62869246 -3.77397803 1 2.22308015 -2.96813338 -4.93854002 1 4.63965157 -4.31448004 -3.05030553 6 2.62408402 -7.04050581 -5.39452024 1 3.94262356 -6.83944732 -7.00030107 6 0.85001286 -4.84592720 -1.53732195 6 -1.84073136 -5.30564781 -2.54096234 1 -2.45025165 -3.67363131 -3.68552301 1 -3.16159667 -5.45152708 -0.93435024 6 -0.07995273 -7.43988779 -6.39508529 1 -0.15258950 -9.14348176 -7.60333945 1 -0.64752457 -5.81675257 -7.58348294 6 -1.91892630 -7.72099404 -4.15670093 1 -3.85763361 -8.00887675 -4.87563587 6 -1.13070886 -10.00119463 -2.53259315 1 -2.45922696 -10.23315046 -0.93638094 1 -1.21396863 -11.75538162 -3.66544077 6 3.40393970 -9.32302146 -3.76918482 1 5.35588046 -9.06612205 -3.06834136 1 3.38649796 -11.06671325 -4.92095574 6 1.63518197 -7.16640091 0.07695142 1 3.55623196 -6.86420218 0.84490154 1 0.33837937 -7.33614796 1.70302442 6 1.56822676 -9.58955904 -1.52885254 1 2.13397881 -11.21429922 -0.34584886 1 3.04132572 -1.99543414 0.55592386 6 5.96289621 2.32499934 4.27571163 6 6.13222927 0.01727883 6.02673533 6 -2.08940610 -2.44479741 10.97546517 6 -1.88479694 -4.65560794 9.07778889 1 -3.56825134 -2.80944364 12.39671481 1 -0.30341443 -2.13433806 11.99927021 1 -2.63455302 -6.44649893 9.83108285 1 0.09850636 -4.96683408 8.52021847 1 7.69194085 3.48771021 4.27788847 1 5.55388749 1.74679047 2.31700531 1 7.18768662 0.49867129 7.76038222 1 7.07448156 -1.61324877 5.13671960 6 8.21383120 2.64244788 -3.67099896 6 9.51053269 0.21923585 -2.68225427 1 11.54357181 0.24462369 -3.15878438 1 9.31920619 0.07209475 -0.61032736 1 8.65312806 -1.48052033 -3.53543088 6 8.49677778 2.79687062 -6.57039881 1 10.51719013 2.86036315 -7.09427947 1 7.63079883 1.13585458 -7.48861572 1 7.57012701 4.51035137 -7.31678794 6 9.43643834 4.98376431 -2.43056898 1 8.53069393 6.73851155 -3.10282341 1 9.24525756 4.90538348 -0.35495740 1 11.46861093 5.06939675 -2.90346246 8 -3.87333933 3.55792869 4.30238897 6 -6.49561891 3.16530213 4.73142297 1 -7.51462564 3.23356151 2.90095720 6 -3.56487881 6.20044481 3.91594777 1 -4.11355648 6.68396392 1.95564685 1 -1.55406966 6.65284628 4.16342185 6 -7.30463459 5.36085254 6.45554864 1 -9.26364788 5.95552378 6.07801755 1 -7.18574044 4.79404681 8.45598134 6 -5.34031340 7.45714353 5.85309537 1 -6.21723349 9.17716127 5.07407625 1 -4.29341077 8.00260302 7.56827689 1 -6.71784097 1.27719350 5.56270199 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.182181D+01 0.463057D+01 0.154459D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.182181D+01 0.463057D+01 0.154459D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.571310D+03 0.846594D+02 0.941963D+02 aniso 0.537356D+02 0.796279D+01 0.885980D+01 xx 0.574055D+03 0.850662D+02 0.946490D+02 yx 0.528584D+01 0.783280D+00 0.871517D+00 yy 0.589638D+03 0.873753D+02 0.972181D+02 zx -0.150872D+02 -0.223569D+01 -0.248754D+01 zy -0.176964D+02 -0.262233D+01 -0.291774D+01 zz 0.550236D+03 0.815366D+02 0.907217D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-2-14\Freq\RB3LYP\def2SVPP\C40H65Li1O5\RZEPA\07-Oct-2021\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVPP Freq \\Title Card Required\\0,1\C,0.436705403,-1.1440613176,-0.6709996681\H ,0.8850506728,-0.0662073713,0.0014974785\O,-0.7991334262,-0.9193814597 ,-0.9421518502\Li,-2.0813241334,0.3775153673,-0.2457197786\O,-0.606583 9533,1.3571853874,0.5802704131\C,0.5971645416,1.3038427314,0.18659124\ 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ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 4 days 13 hours 35 minutes 56.1 seconds. Elapsed time: 0 days 3 hours 27 minutes 31.8 seconds. File lengths (MBytes): RWF= 7928 Int= 0 D2E= 0 Chk= 112 Scr= 16 Normal termination of Gaussian 16 at Thu Oct 7 11:32:57 2021.