Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556908/Gau-12403.inp" -scrdir="/scratch/webmo-13362/556908/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12404. 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 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C27H46OBr2 brominated cholesterol --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 Br 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 C 8 B8 6 A7 1 D6 0 C 9 B9 8 A8 6 D7 0 C 5 B10 6 A9 1 D8 0 C 11 B11 5 A10 6 D9 0 H 12 B12 11 A11 5 D10 0 H 12 B13 11 A12 5 D11 0 C 12 B14 11 A13 5 D12 0 H 15 B15 12 A14 11 D13 0 H 15 B16 12 A15 11 D14 0 C 15 B17 12 A16 11 D15 0 C 10 B18 11 A17 5 D16 0 H 19 B19 10 A18 11 D17 0 C 19 B20 10 A19 11 D18 0 H 21 B21 19 A20 10 D19 0 C 21 B22 19 A21 10 D20 0 C 18 B23 19 A22 10 D21 0 H 24 B24 18 A23 19 D22 0 C 24 B25 18 A24 19 D23 0 C 26 B26 24 A25 18 D24 0 H 27 B27 26 A26 24 D25 0 H 27 B28 26 A27 24 D26 0 H 27 B29 26 A28 24 D27 0 C 26 B30 24 A29 18 D28 0 C 31 B31 26 A30 24 D29 0 C 32 B32 31 A31 26 D30 0 C 33 B33 32 A32 31 D31 0 C 34 B34 33 A33 32 D32 0 H 35 B35 34 A34 33 D33 0 H 35 B36 34 A35 33 D34 0 H 35 B37 34 A36 33 D35 0 C 34 B38 33 A37 32 D36 0 H 39 B39 34 A38 33 D37 0 H 39 B40 34 A39 33 D38 0 H 39 B41 34 A40 33 D39 0 H 34 B42 33 A41 32 D40 0 H 33 B43 32 A42 31 D41 0 H 33 B44 32 A43 31 D42 0 H 32 B45 31 A44 26 D43 0 H 32 B46 31 A45 26 D44 0 H 31 B47 26 A46 24 D45 0 H 31 B48 26 A47 24 D46 0 H 26 B49 24 A48 18 D47 0 H 23 B50 21 A49 19 D48 0 H 23 B51 21 A50 19 D49 0 H 21 B52 19 A51 10 D50 0 C 18 B53 19 A52 10 D51 0 H 54 B54 18 A53 19 D52 0 H 54 B55 18 A54 19 D53 0 H 54 B56 18 A55 19 D54 0 H 11 B57 5 A56 6 D55 0 H 10 B58 11 A57 5 D56 0 H 9 B59 10 A58 11 D57 0 H 9 B60 10 A59 11 D58 0 H 8 B61 9 A60 10 D59 0 Br 8 B62 9 A61 10 D60 0 C 5 B63 6 A62 1 D61 0 H 64 B64 5 A63 6 D62 0 H 64 B65 5 A64 6 D63 0 H 64 B66 5 A65 6 D64 0 H 4 B67 3 A66 2 D65 0 H 4 B68 3 A67 2 D66 0 H 3 B69 2 A68 1 D67 0 H 3 B70 2 A69 1 D68 0 H 2 B71 1 A70 6 D69 0 O 2 B72 1 A71 6 D70 0 H 73 B73 2 A72 1 D71 0 H 1 B74 2 A73 3 D72 0 H 1 B75 2 A74 3 D73 0 Variables: B1 1.5294 B2 1.5296 B3 1.53558 B4 1.55993 B5 1.51656 B6 1.9 B7 1.76915 B8 1.09 B9 1.53685 B10 1.56934 B11 1.54963 B12 1.0965 B13 1.09523 B14 1.54302 B15 1.09901 B16 1.10015 B17 1.5381 B18 1.53336 B19 1.10375 B20 1.54071 B21 1.09497 B22 1.56064 B23 1.56067 B24 1.10011 B25 1.55728 B26 1.5401 B27 1.09705 B28 1.09515 B29 1.093 B30 1.5475 B31 1.53575 B32 1.53596 B33 1.54184 B34 1.53616 B35 1.09806 B36 1.0966 B37 1.09665 B38 1.5365 B39 1.09521 B40 1.0966 B41 1.09834 B42 1.10145 B43 1.10015 B44 1.10122 B45 1.0991 B46 1.09837 B47 1.10102 B48 1.09961 B49 1.10169 B50 1.09388 B51 1.09544 B52 1.09736 B53 1.54403 B54 1.09358 B55 1.09455 B56 1.09605 B57 1.10291 B58 1.09931 B59 1.10351 B60 1.09908 B61 1.09 B62 1.9 B63 1.55119 B64 1.09369 B65 1.09509 B66 1.09537 B67 1.09953 B68 1.0961 B69 1.09762 B70 1.10006 B71 1.10432 B72 1.42741 B73 0.97013 B74 1.10012 B75 1.09534 A1 110.00612 A2 111.20156 A3 114.52313 A4 112.43073 A5 109.47122 A6 128.02177 A7 120.10991 A8 109.47122 A9 110.23268 A10 113.35791 A11 109.49002 A12 109.90681 A13 114.073 A14 109.10694 A15 109.382 A16 111.53583 A17 109.58661 A18 105.51027 A19 119.73386 A20 112.19591 A21 104.20418 A22 99.57281 A23 104.1448 A24 118.4283 A25 115.21097 A26 111.31347 A27 110.70246 A28 112.48382 A29 109.95893 A30 115.61928 A31 112.52595 A32 115.36035 A33 110.51622 A34 110.90876 A35 111.31568 A36 111.40628 A37 112.55738 A38 112.14317 A39 110.93974 A40 110.77383 A41 107.55942 A42 108.51985 A43 109.35381 A44 108.87745 A45 110.18268 A46 109.06951 A47 108.32743 A48 106.67604 A49 110.27038 A50 111.7922 A51 110.82786 A52 112.68267 A53 112.26133 A54 112.25763 A55 110.45283 A56 105.75623 A57 109.22528 A58 109.49434 A59 109.97968 A60 109.47122 A61 109.47122 A62 108.72924 A63 111.54075 A64 111.17875 A65 111.59413 A66 108.45135 A67 109.21696 A68 108.33121 A69 110.02884 A70 108.557 A71 107.00733 A72 107.50611 A73 106.84826 A74 109.59985 D1 56.34029 D2 -56.26159 D3 -53.87498 D4 -68.21796 D5 -167.51344 D6 152.84239 D7 60.53189 D8 -165.85612 D9 -173.99141 D10 -60.23793 D11 55.58434 D12 177.88081 D13 -177.108 D14 66.74939 D15 -53.63082 D16 -177.78679 D17 -58.98938 D18 -178.48949 D19 75.81866 D20 -162.44272 D21 179.38375 D22 68.78021 D23 -174.45278 D24 89.40761 D25 72.20008 D26 -168.60006 D27 -48.68512 D28 -144.67288 D29 173.4998 D30 -173.51534 D31 -175.35083 D32 172.50924 D33 62.61034 D34 -177.6667 D35 -57.248 D36 -63.45773 D37 60.44789 D38 -179.32269 D39 -59.94636 D40 55.17072 D41 -53.52296 D42 61.53013 D43 -51.30181 D44 64.86699 D45 -63.03948 D46 51.8081 D47 -29.53601 D48 126.04174 D49 -115.90517 D50 -43.203 D51 60.96978 D52 -60.17689 D53 60.36936 D54 -179.55798 D55 69.59256 D56 -57.97894 D57 67.97391 D58 -176.96953 D59 -179.46811 D60 -59.46811 D61 71.46833 D62 -49.75023 D63 69.61628 D64 -169.49905 D65 64.73659 D66 -179.62414 D67 -66.15895 D68 177.71136 D69 65.07963 D70 -176.20948 D71 179.8641 D72 68.05684 D73 -176.95823 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 estimate D2E/DX2 ! ! R2 R(1,6) 1.5166 estimate D2E/DX2 ! ! R3 R(1,75) 1.1001 estimate D2E/DX2 ! ! R4 R(1,76) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.5296 estimate D2E/DX2 ! ! R6 R(2,72) 1.1043 estimate D2E/DX2 ! ! R7 R(2,73) 1.4274 estimate D2E/DX2 ! ! R8 R(3,4) 1.5356 estimate D2E/DX2 ! ! R9 R(3,70) 1.0976 estimate D2E/DX2 ! ! R10 R(3,71) 1.1001 estimate D2E/DX2 ! ! R11 R(4,5) 1.5599 estimate D2E/DX2 ! ! R12 R(4,68) 1.0995 estimate D2E/DX2 ! ! R13 R(4,69) 1.0961 estimate D2E/DX2 ! ! R14 R(5,6) 1.5357 estimate D2E/DX2 ! ! R15 R(5,11) 1.5693 estimate D2E/DX2 ! ! R16 R(5,64) 1.5512 estimate D2E/DX2 ! ! R17 R(6,7) 1.9 estimate D2E/DX2 ! ! R18 R(6,8) 1.7692 estimate D2E/DX2 ! ! R19 R(8,9) 1.09 estimate D2E/DX2 ! ! R20 R(8,62) 1.09 estimate D2E/DX2 ! ! R21 R(8,63) 1.9 estimate D2E/DX2 ! ! R22 R(9,10) 1.5368 estimate D2E/DX2 ! ! R23 R(9,60) 1.1035 estimate D2E/DX2 ! ! R24 R(9,61) 1.0991 estimate D2E/DX2 ! ! R25 R(10,11) 1.5541 estimate D2E/DX2 ! ! R26 R(10,19) 1.5334 estimate D2E/DX2 ! ! R27 R(10,59) 1.0993 estimate D2E/DX2 ! ! R28 R(11,12) 1.5496 estimate D2E/DX2 ! ! R29 R(11,58) 1.1029 estimate D2E/DX2 ! ! R30 R(12,13) 1.0965 estimate D2E/DX2 ! ! R31 R(12,14) 1.0952 estimate D2E/DX2 ! ! R32 R(12,15) 1.543 estimate D2E/DX2 ! ! R33 R(15,16) 1.099 estimate D2E/DX2 ! ! R34 R(15,17) 1.1002 estimate D2E/DX2 ! ! R35 R(15,18) 1.5381 estimate D2E/DX2 ! ! R36 R(18,19) 1.5499 estimate D2E/DX2 ! ! R37 R(18,24) 1.5607 estimate D2E/DX2 ! ! R38 R(18,54) 1.544 estimate D2E/DX2 ! ! R39 R(19,20) 1.1037 estimate D2E/DX2 ! ! R40 R(19,21) 1.5407 estimate D2E/DX2 ! ! R41 R(21,22) 1.095 estimate D2E/DX2 ! ! R42 R(21,23) 1.5606 estimate D2E/DX2 ! ! R43 R(21,53) 1.0974 estimate D2E/DX2 ! ! R44 R(23,24) 1.5606 estimate D2E/DX2 ! ! R45 R(23,51) 1.0939 estimate D2E/DX2 ! ! R46 R(23,52) 1.0954 estimate D2E/DX2 ! ! R47 R(24,25) 1.1001 estimate D2E/DX2 ! ! R48 R(24,26) 1.5573 estimate D2E/DX2 ! ! R49 R(26,27) 1.5401 estimate D2E/DX2 ! ! R50 R(26,31) 1.5475 estimate D2E/DX2 ! ! R51 R(26,50) 1.1017 estimate D2E/DX2 ! ! R52 R(27,28) 1.0971 estimate D2E/DX2 ! ! R53 R(27,29) 1.0952 estimate D2E/DX2 ! ! R54 R(27,30) 1.093 estimate D2E/DX2 ! ! R55 R(31,32) 1.5358 estimate D2E/DX2 ! ! R56 R(31,48) 1.101 estimate D2E/DX2 ! ! R57 R(31,49) 1.0996 estimate D2E/DX2 ! ! R58 R(32,33) 1.536 estimate D2E/DX2 ! ! R59 R(32,46) 1.0991 estimate D2E/DX2 ! ! R60 R(32,47) 1.0984 estimate D2E/DX2 ! ! R61 R(33,34) 1.5418 estimate D2E/DX2 ! ! R62 R(33,44) 1.1002 estimate D2E/DX2 ! ! R63 R(33,45) 1.1012 estimate D2E/DX2 ! ! R64 R(34,35) 1.5362 estimate D2E/DX2 ! ! R65 R(34,39) 1.5365 estimate D2E/DX2 ! ! R66 R(34,43) 1.1014 estimate D2E/DX2 ! ! R67 R(35,36) 1.0981 estimate D2E/DX2 ! ! R68 R(35,37) 1.0966 estimate D2E/DX2 ! ! R69 R(35,38) 1.0967 estimate D2E/DX2 ! ! R70 R(39,40) 1.0952 estimate D2E/DX2 ! ! R71 R(39,41) 1.0966 estimate D2E/DX2 ! ! R72 R(39,42) 1.0983 estimate D2E/DX2 ! ! R73 R(54,55) 1.0936 estimate D2E/DX2 ! ! R74 R(54,56) 1.0946 estimate D2E/DX2 ! ! R75 R(54,57) 1.096 estimate D2E/DX2 ! ! R76 R(64,65) 1.0937 estimate D2E/DX2 ! ! R77 R(64,66) 1.0951 estimate D2E/DX2 ! ! R78 R(64,67) 1.0954 estimate D2E/DX2 ! ! R79 R(73,74) 0.9701 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.4307 estimate D2E/DX2 ! ! A2 A(2,1,75) 106.8483 estimate D2E/DX2 ! ! A3 A(2,1,76) 109.5998 estimate D2E/DX2 ! ! A4 A(6,1,75) 110.9354 estimate D2E/DX2 ! ! A5 A(6,1,76) 110.3239 estimate D2E/DX2 ! ! A6 A(75,1,76) 106.4752 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.0061 estimate D2E/DX2 ! ! A8 A(1,2,72) 108.557 estimate D2E/DX2 ! ! A9 A(1,2,73) 107.0073 estimate D2E/DX2 ! ! A10 A(3,2,72) 108.8065 estimate D2E/DX2 ! ! A11 A(3,2,73) 112.367 estimate D2E/DX2 ! ! A12 A(72,2,73) 110.0239 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2016 estimate D2E/DX2 ! ! A14 A(2,3,70) 108.3312 estimate D2E/DX2 ! ! A15 A(2,3,71) 110.0288 estimate D2E/DX2 ! ! A16 A(4,3,70) 111.2083 estimate D2E/DX2 ! ! A17 A(4,3,71) 109.3979 estimate D2E/DX2 ! ! A18 A(70,3,71) 106.5621 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.5231 estimate D2E/DX2 ! ! A20 A(3,4,68) 108.4514 estimate D2E/DX2 ! ! A21 A(3,4,69) 109.217 estimate D2E/DX2 ! ! A22 A(5,4,68) 108.2462 estimate D2E/DX2 ! ! A23 A(5,4,69) 109.6232 estimate D2E/DX2 ! ! A24 A(68,4,69) 106.4641 estimate D2E/DX2 ! ! A25 A(4,5,6) 108.1452 estimate D2E/DX2 ! ! A26 A(4,5,11) 108.5476 estimate D2E/DX2 ! ! A27 A(4,5,64) 109.4844 estimate D2E/DX2 ! ! A28 A(6,5,11) 110.2327 estimate D2E/DX2 ! ! A29 A(6,5,64) 108.7292 estimate D2E/DX2 ! ! A30 A(11,5,64) 111.6353 estimate D2E/DX2 ! ! A31 A(1,6,5) 116.8699 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A33 A(1,6,8) 128.0218 estimate D2E/DX2 ! ! A34 A(5,6,7) 105.6556 estimate D2E/DX2 ! ! A35 A(5,6,8) 105.393 estimate D2E/DX2 ! ! A36 A(7,6,8) 85.1038 estimate D2E/DX2 ! ! A37 A(6,8,9) 120.1099 estimate D2E/DX2 ! ! A38 A(6,8,62) 103.9205 estimate D2E/DX2 ! ! A39 A(6,8,63) 103.9205 estimate D2E/DX2 ! ! A40 A(9,8,62) 109.4712 estimate D2E/DX2 ! ! A41 A(9,8,63) 109.4712 estimate D2E/DX2 ! ! A42 A(62,8,63) 109.4712 estimate D2E/DX2 ! ! A43 A(8,9,10) 109.4712 estimate D2E/DX2 ! ! A44 A(8,9,60) 109.4597 estimate D2E/DX2 ! ! A45 A(8,9,61) 113.1795 estimate D2E/DX2 ! ! A46 A(10,9,60) 109.4943 estimate D2E/DX2 ! ! A47 A(10,9,61) 109.9797 estimate D2E/DX2 ! ! A48 A(60,9,61) 105.1401 estimate D2E/DX2 ! ! A49 A(9,10,11) 117.2336 estimate D2E/DX2 ! ! A50 A(9,10,19) 118.7461 estimate D2E/DX2 ! ! A51 A(9,10,59) 90.5207 estimate D2E/DX2 ! ! A52 A(11,10,19) 109.5866 estimate D2E/DX2 ! ! A53 A(11,10,59) 109.2253 estimate D2E/DX2 ! ! A54 A(19,10,59) 109.3796 estimate D2E/DX2 ! ! A55 A(5,11,10) 112.4552 estimate D2E/DX2 ! ! A56 A(5,11,12) 113.3579 estimate D2E/DX2 ! ! A57 A(5,11,58) 105.7562 estimate D2E/DX2 ! ! A58 A(10,11,12) 112.6401 estimate D2E/DX2 ! ! A59 A(10,11,58) 105.2669 estimate D2E/DX2 ! ! A60 A(12,11,58) 106.5839 estimate D2E/DX2 ! ! A61 A(11,12,13) 109.49 estimate D2E/DX2 ! ! A62 A(11,12,14) 109.9068 estimate D2E/DX2 ! ! A63 A(11,12,15) 114.073 estimate D2E/DX2 ! ! A64 A(13,12,14) 105.8121 estimate D2E/DX2 ! ! A65 A(13,12,15) 108.5722 estimate D2E/DX2 ! ! A66 A(14,12,15) 108.6505 estimate D2E/DX2 ! ! A67 A(12,15,16) 109.1069 estimate D2E/DX2 ! ! A68 A(12,15,17) 109.382 estimate D2E/DX2 ! ! A69 A(12,15,18) 111.5358 estimate D2E/DX2 ! ! A70 A(16,15,17) 106.5056 estimate D2E/DX2 ! ! A71 A(16,15,18) 111.3874 estimate D2E/DX2 ! ! A72 A(17,15,18) 108.7807 estimate D2E/DX2 ! ! A73 A(15,18,19) 107.2089 estimate D2E/DX2 ! ! A74 A(15,18,24) 115.0954 estimate D2E/DX2 ! ! A75 A(15,18,54) 110.204 estimate D2E/DX2 ! ! A76 A(19,18,24) 99.5728 estimate D2E/DX2 ! ! A77 A(19,18,54) 112.6827 estimate D2E/DX2 ! ! A78 A(24,18,54) 111.6411 estimate D2E/DX2 ! ! A79 A(10,19,18) 114.8001 estimate D2E/DX2 ! ! A80 A(10,19,20) 105.5103 estimate D2E/DX2 ! ! A81 A(10,19,21) 119.7339 estimate D2E/DX2 ! ! A82 A(18,19,20) 105.1989 estimate D2E/DX2 ! ! A83 A(18,19,21) 104.2359 estimate D2E/DX2 ! ! A84 A(20,19,21) 106.2239 estimate D2E/DX2 ! ! A85 A(19,21,22) 112.1959 estimate D2E/DX2 ! ! A86 A(19,21,23) 104.2042 estimate D2E/DX2 ! ! A87 A(19,21,53) 110.8279 estimate D2E/DX2 ! ! A88 A(22,21,23) 112.3012 estimate D2E/DX2 ! ! A89 A(22,21,53) 106.5896 estimate D2E/DX2 ! ! A90 A(23,21,53) 110.8143 estimate D2E/DX2 ! ! A91 A(21,23,24) 106.0956 estimate D2E/DX2 ! ! A92 A(21,23,51) 110.2704 estimate D2E/DX2 ! ! A93 A(21,23,52) 111.7922 estimate D2E/DX2 ! ! A94 A(24,23,51) 111.4147 estimate D2E/DX2 ! ! A95 A(24,23,52) 111.0297 estimate D2E/DX2 ! ! A96 A(51,23,52) 106.3211 estimate D2E/DX2 ! ! A97 A(18,24,23) 103.6445 estimate D2E/DX2 ! ! A98 A(18,24,25) 104.1448 estimate D2E/DX2 ! ! A99 A(18,24,26) 118.4283 estimate D2E/DX2 ! ! A100 A(23,24,25) 106.3604 estimate D2E/DX2 ! ! A101 A(23,24,26) 117.4477 estimate D2E/DX2 ! ! A102 A(25,24,26) 105.5282 estimate D2E/DX2 ! ! A103 A(24,26,27) 115.211 estimate D2E/DX2 ! ! A104 A(24,26,31) 109.9589 estimate D2E/DX2 ! ! A105 A(24,26,50) 106.676 estimate D2E/DX2 ! ! A106 A(27,26,31) 110.701 estimate D2E/DX2 ! ! A107 A(27,26,50) 107.2898 estimate D2E/DX2 ! ! A108 A(31,26,50) 106.5304 estimate D2E/DX2 ! ! A109 A(26,27,28) 111.3135 estimate D2E/DX2 ! ! A110 A(26,27,29) 110.7025 estimate D2E/DX2 ! ! A111 A(26,27,30) 112.4838 estimate D2E/DX2 ! ! A112 A(28,27,29) 107.2566 estimate D2E/DX2 ! ! A113 A(28,27,30) 107.6296 estimate D2E/DX2 ! ! A114 A(29,27,30) 107.209 estimate D2E/DX2 ! ! A115 A(26,31,32) 115.6193 estimate D2E/DX2 ! ! A116 A(26,31,48) 109.0695 estimate D2E/DX2 ! ! A117 A(26,31,49) 108.3274 estimate D2E/DX2 ! ! A118 A(32,31,48) 109.1843 estimate D2E/DX2 ! ! A119 A(32,31,49) 108.2828 estimate D2E/DX2 ! ! A120 A(48,31,49) 105.9183 estimate D2E/DX2 ! ! A121 A(31,32,33) 112.526 estimate D2E/DX2 ! ! A122 A(31,32,46) 108.8774 estimate D2E/DX2 ! ! A123 A(31,32,47) 110.1827 estimate D2E/DX2 ! ! A124 A(33,32,46) 109.9969 estimate D2E/DX2 ! ! A125 A(33,32,47) 108.8046 estimate D2E/DX2 ! ! A126 A(46,32,47) 106.2629 estimate D2E/DX2 ! ! A127 A(32,33,34) 115.3603 estimate D2E/DX2 ! ! A128 A(32,33,44) 108.5198 estimate D2E/DX2 ! ! A129 A(32,33,45) 109.3538 estimate D2E/DX2 ! ! A130 A(34,33,44) 108.4105 estimate D2E/DX2 ! ! A131 A(34,33,45) 108.898 estimate D2E/DX2 ! ! A132 A(44,33,45) 105.8771 estimate D2E/DX2 ! ! A133 A(33,34,35) 110.5162 estimate D2E/DX2 ! ! A134 A(33,34,39) 112.5574 estimate D2E/DX2 ! ! A135 A(33,34,43) 107.5594 estimate D2E/DX2 ! ! A136 A(35,34,39) 110.4645 estimate D2E/DX2 ! ! A137 A(35,34,43) 107.7185 estimate D2E/DX2 ! ! A138 A(39,34,43) 107.8257 estimate D2E/DX2 ! ! A139 A(34,35,36) 110.9088 estimate D2E/DX2 ! ! A140 A(34,35,37) 111.3157 estimate D2E/DX2 ! ! A141 A(34,35,38) 111.4063 estimate D2E/DX2 ! ! A142 A(36,35,37) 107.5625 estimate D2E/DX2 ! ! A143 A(36,35,38) 107.622 estimate D2E/DX2 ! ! A144 A(37,35,38) 107.8465 estimate D2E/DX2 ! ! A145 A(34,39,40) 112.1432 estimate D2E/DX2 ! ! A146 A(34,39,41) 110.9397 estimate D2E/DX2 ! ! A147 A(34,39,42) 110.7738 estimate D2E/DX2 ! ! A148 A(40,39,41) 107.5072 estimate D2E/DX2 ! ! A149 A(40,39,42) 107.7267 estimate D2E/DX2 ! ! A150 A(41,39,42) 107.554 estimate D2E/DX2 ! ! A151 A(18,54,55) 112.2613 estimate D2E/DX2 ! ! A152 A(18,54,56) 112.2576 estimate D2E/DX2 ! ! A153 A(18,54,57) 110.4528 estimate D2E/DX2 ! ! A154 A(55,54,56) 106.9667 estimate D2E/DX2 ! ! A155 A(55,54,57) 107.0405 estimate D2E/DX2 ! ! A156 A(56,54,57) 107.5879 estimate D2E/DX2 ! ! A157 A(5,64,65) 111.5407 estimate D2E/DX2 ! ! A158 A(5,64,66) 111.1787 estimate D2E/DX2 ! ! A159 A(5,64,67) 111.5941 estimate D2E/DX2 ! ! A160 A(65,64,66) 107.0189 estimate D2E/DX2 ! ! A161 A(65,64,67) 107.0989 estimate D2E/DX2 ! ! A162 A(66,64,67) 108.185 estimate D2E/DX2 ! ! A163 A(2,73,74) 107.5061 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.875 estimate D2E/DX2 ! ! D2 D(6,1,2,72) 65.0796 estimate D2E/DX2 ! ! D3 D(6,1,2,73) -176.2095 estimate D2E/DX2 ! ! D4 D(75,1,2,3) 68.0568 estimate D2E/DX2 ! ! D5 D(75,1,2,72) -172.9885 estimate D2E/DX2 ! ! D6 D(75,1,2,73) -54.2777 estimate D2E/DX2 ! ! D7 D(76,1,2,3) -176.9582 estimate D2E/DX2 ! ! D8 D(76,1,2,72) -58.0036 estimate D2E/DX2 ! ! D9 D(76,1,2,73) 60.7073 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 51.782 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -68.218 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -167.5134 estimate D2E/DX2 ! ! D13 D(75,1,6,5) -67.7987 estimate D2E/DX2 ! ! D14 D(75,1,6,7) 172.2013 estimate D2E/DX2 ! ! D15 D(75,1,6,8) 72.9058 estimate D2E/DX2 ! ! D16 D(76,1,6,5) 174.4584 estimate D2E/DX2 ! ! D17 D(76,1,6,7) 54.4584 estimate D2E/DX2 ! ! D18 D(76,1,6,8) -44.837 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.3403 estimate D2E/DX2 ! ! D20 D(1,2,3,70) -66.1589 estimate D2E/DX2 ! ! D21 D(1,2,3,71) 177.7114 estimate D2E/DX2 ! ! D22 D(72,2,3,4) -62.4614 estimate D2E/DX2 ! ! D23 D(72,2,3,70) 175.0394 estimate D2E/DX2 ! ! D24 D(72,2,3,71) 58.9097 estimate D2E/DX2 ! ! D25 D(73,2,3,4) 175.4461 estimate D2E/DX2 ! ! D26 D(73,2,3,70) 52.9469 estimate D2E/DX2 ! ! D27 D(73,2,3,71) -63.1828 estimate D2E/DX2 ! ! D28 D(1,2,73,74) 179.8641 estimate D2E/DX2 ! ! D29 D(3,2,73,74) 59.0177 estimate D2E/DX2 ! ! D30 D(72,2,73,74) -62.3812 estimate D2E/DX2 ! ! D31 D(2,3,4,5) -56.2616 estimate D2E/DX2 ! ! D32 D(2,3,4,68) 64.7366 estimate D2E/DX2 ! ! D33 D(2,3,4,69) -179.6241 estimate D2E/DX2 ! ! D34 D(70,3,4,5) 64.5605 estimate D2E/DX2 ! ! D35 D(70,3,4,68) -174.4413 estimate D2E/DX2 ! ! D36 D(70,3,4,69) -58.8021 estimate D2E/DX2 ! ! D37 D(71,3,4,5) -178.0008 estimate D2E/DX2 ! ! D38 D(71,3,4,68) -57.0026 estimate D2E/DX2 ! ! D39 D(71,3,4,69) 58.6367 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 49.2686 estimate D2E/DX2 ! ! D41 D(3,4,5,11) 168.861 estimate D2E/DX2 ! ! D42 D(3,4,5,64) -69.0503 estimate D2E/DX2 ! ! D43 D(68,4,5,6) -71.8426 estimate D2E/DX2 ! ! D44 D(68,4,5,11) 47.7498 estimate D2E/DX2 ! ! D45 D(68,4,5,64) 169.8385 estimate D2E/DX2 ! ! D46 D(69,4,5,6) 172.4127 estimate D2E/DX2 ! ! D47 D(69,4,5,11) -67.9949 estimate D2E/DX2 ! ! D48 D(69,4,5,64) 54.0938 estimate D2E/DX2 ! ! D49 D(4,5,6,1) -47.3311 estimate D2E/DX2 ! ! D50 D(4,5,6,7) 74.679 estimate D2E/DX2 ! ! D51 D(4,5,6,8) 163.8321 estimate D2E/DX2 ! ! D52 D(11,5,6,1) -165.8561 estimate D2E/DX2 ! ! D53 D(11,5,6,7) -43.846 estimate D2E/DX2 ! ! D54 D(11,5,6,8) 45.3071 estimate D2E/DX2 ! ! D55 D(64,5,6,1) 71.4683 estimate D2E/DX2 ! ! D56 D(64,5,6,7) -166.5216 estimate D2E/DX2 ! ! D57 D(64,5,6,8) -77.3685 estimate D2E/DX2 ! ! D58 D(4,5,11,10) -163.0573 estimate D2E/DX2 ! ! D59 D(4,5,11,12) 67.7304 estimate D2E/DX2 ! ! D60 D(4,5,11,58) -48.6856 estimate D2E/DX2 ! ! D61 D(6,5,11,10) -44.7791 estimate D2E/DX2 ! ! D62 D(6,5,11,12) -173.9914 estimate D2E/DX2 ! ! D63 D(6,5,11,58) 69.5926 estimate D2E/DX2 ! ! D64 D(64,5,11,10) 76.1744 estimate D2E/DX2 ! ! D65 D(64,5,11,12) -53.038 estimate D2E/DX2 ! ! D66 D(64,5,11,58) -169.454 estimate D2E/DX2 ! ! D67 D(4,5,64,65) 68.2045 estimate D2E/DX2 ! ! D68 D(4,5,64,66) -172.429 estimate D2E/DX2 ! ! D69 D(4,5,64,67) -51.5443 estimate D2E/DX2 ! ! D70 D(6,5,64,65) -49.7502 estimate D2E/DX2 ! ! D71 D(6,5,64,66) 69.6163 estimate D2E/DX2 ! ! D72 D(6,5,64,67) -169.4991 estimate D2E/DX2 ! ! D73 D(11,5,64,65) -171.5753 estimate D2E/DX2 ! ! D74 D(11,5,64,66) -52.2088 estimate D2E/DX2 ! ! D75 D(11,5,64,67) 68.6758 estimate D2E/DX2 ! ! D76 D(1,6,8,9) 152.8424 estimate D2E/DX2 ! ! D77 D(1,6,8,62) 30.1097 estimate D2E/DX2 ! ! D78 D(1,6,8,63) -84.4249 estimate D2E/DX2 ! ! D79 D(5,6,8,9) -63.0287 estimate D2E/DX2 ! ! D80 D(5,6,8,62) 174.2386 estimate D2E/DX2 ! ! D81 D(5,6,8,63) 59.704 estimate D2E/DX2 ! ! D82 D(7,6,8,9) 41.8833 estimate D2E/DX2 ! ! D83 D(7,6,8,62) -80.8494 estimate D2E/DX2 ! ! D84 D(7,6,8,63) 164.616 estimate D2E/DX2 ! ! D85 D(6,8,9,10) 60.5319 estimate D2E/DX2 ! ! D86 D(6,8,9,60) -59.4893 estimate D2E/DX2 ! ! D87 D(6,8,9,61) -176.4009 estimate D2E/DX2 ! ! D88 D(62,8,9,10) -179.4681 estimate D2E/DX2 ! ! D89 D(62,8,9,60) 60.5107 estimate D2E/DX2 ! ! D90 D(62,8,9,61) -56.4009 estimate D2E/DX2 ! ! D91 D(63,8,9,10) -59.4681 estimate D2E/DX2 ! ! D92 D(63,8,9,60) -179.4893 estimate D2E/DX2 ! ! D93 D(63,8,9,61) 63.5991 estimate D2E/DX2 ! ! D94 D(8,9,10,11) -52.0261 estimate D2E/DX2 ! ! D95 D(8,9,10,19) 172.5487 estimate D2E/DX2 ! ! D96 D(8,9,10,59) 60.0 estimate D2E/DX2 ! ! D97 D(60,9,10,11) 67.9739 estimate D2E/DX2 ! ! D98 D(60,9,10,19) -67.4513 estimate D2E/DX2 ! ! D99 D(60,9,10,59) 180.0 estimate D2E/DX2 ! ! D100 D(61,9,10,11) -176.9695 estimate D2E/DX2 ! ! D101 D(61,9,10,19) 47.6053 estimate D2E/DX2 ! ! D102 D(61,9,10,59) -64.9434 estimate D2E/DX2 ! ! D103 D(9,10,11,5) 42.9918 estimate D2E/DX2 ! ! D104 D(9,10,11,12) 172.5751 estimate D2E/DX2 ! ! D105 D(9,10,11,58) -71.6775 estimate D2E/DX2 ! ! D106 D(19,10,11,5) -177.7868 estimate D2E/DX2 ! ! D107 D(19,10,11,12) -48.2035 estimate D2E/DX2 ! ! D108 D(19,10,11,58) 67.5439 estimate D2E/DX2 ! ! D109 D(59,10,11,5) -57.9789 estimate D2E/DX2 ! ! D110 D(59,10,11,12) 71.6043 estimate D2E/DX2 ! ! D111 D(59,10,11,58) -172.6483 estimate D2E/DX2 ! ! D112 D(9,10,19,18) -165.1324 estimate D2E/DX2 ! ! D113 D(9,10,19,20) 79.53 estimate D2E/DX2 ! ! D114 D(9,10,19,21) -39.9701 estimate D2E/DX2 ! ! D115 D(11,10,19,18) 56.3482 estimate D2E/DX2 ! ! D116 D(11,10,19,20) -58.9894 estimate D2E/DX2 ! ! D117 D(11,10,19,21) -178.4895 estimate D2E/DX2 ! ! D118 D(59,10,19,18) -63.3651 estimate D2E/DX2 ! ! D119 D(59,10,19,20) -178.7027 estimate D2E/DX2 ! ! D120 D(59,10,19,21) 61.7972 estimate D2E/DX2 ! ! D121 D(5,11,12,13) -60.2379 estimate D2E/DX2 ! ! D122 D(5,11,12,14) 55.5843 estimate D2E/DX2 ! ! D123 D(5,11,12,15) 177.8808 estimate D2E/DX2 ! ! D124 D(10,11,12,13) 170.644 estimate D2E/DX2 ! ! D125 D(10,11,12,14) -73.5337 estimate D2E/DX2 ! ! D126 D(10,11,12,15) 48.7627 estimate D2E/DX2 ! ! D127 D(58,11,12,13) 55.6898 estimate D2E/DX2 ! ! D128 D(58,11,12,14) 171.512 estimate D2E/DX2 ! ! D129 D(58,11,12,15) -66.1915 estimate D2E/DX2 ! ! D130 D(11,12,15,16) -177.108 estimate D2E/DX2 ! ! D131 D(11,12,15,17) 66.7494 estimate D2E/DX2 ! ! D132 D(11,12,15,18) -53.6308 estimate D2E/DX2 ! ! D133 D(13,12,15,16) 60.5067 estimate D2E/DX2 ! ! D134 D(13,12,15,17) -55.6359 estimate D2E/DX2 ! ! D135 D(13,12,15,18) -176.0161 estimate D2E/DX2 ! ! D136 D(14,12,15,16) -54.1255 estimate D2E/DX2 ! ! D137 D(14,12,15,17) -170.2681 estimate D2E/DX2 ! ! D138 D(14,12,15,18) 69.3517 estimate D2E/DX2 ! ! D139 D(12,15,18,19) 56.5536 estimate D2E/DX2 ! ! D140 D(12,15,18,24) 166.2658 estimate D2E/DX2 ! ! D141 D(12,15,18,54) -66.4129 estimate D2E/DX2 ! ! D142 D(16,15,18,19) 178.7267 estimate D2E/DX2 ! ! D143 D(16,15,18,24) -71.5611 estimate D2E/DX2 ! ! D144 D(16,15,18,54) 55.7602 estimate D2E/DX2 ! ! D145 D(17,15,18,19) -64.179 estimate D2E/DX2 ! ! D146 D(17,15,18,24) 45.5332 estimate D2E/DX2 ! ! D147 D(17,15,18,54) 172.8545 estimate D2E/DX2 ! ! D148 D(15,18,19,10) -60.4502 estimate D2E/DX2 ! ! D149 D(15,18,19,20) 55.0673 estimate D2E/DX2 ! ! D150 D(15,18,19,21) 166.6359 estimate D2E/DX2 ! ! D151 D(24,18,19,10) 179.3838 estimate D2E/DX2 ! ! D152 D(24,18,19,20) -65.0988 estimate D2E/DX2 ! ! D153 D(24,18,19,21) 46.4699 estimate D2E/DX2 ! ! D154 D(54,18,19,10) 60.9698 estimate D2E/DX2 ! ! D155 D(54,18,19,20) 176.4873 estimate D2E/DX2 ! ! D156 D(54,18,19,21) -71.9441 estimate D2E/DX2 ! ! D157 D(15,18,24,23) -156.5493 estimate D2E/DX2 ! ! D158 D(15,18,24,25) -45.4431 estimate D2E/DX2 ! ! D159 D(15,18,24,26) 71.3239 estimate D2E/DX2 ! ! D160 D(19,18,24,23) -42.326 estimate D2E/DX2 ! ! D161 D(19,18,24,25) 68.7802 estimate D2E/DX2 ! ! D162 D(19,18,24,26) -174.4528 estimate D2E/DX2 ! ! D163 D(54,18,24,23) 76.8597 estimate D2E/DX2 ! ! D164 D(54,18,24,25) -172.0341 estimate D2E/DX2 ! ! D165 D(54,18,24,26) -55.2671 estimate D2E/DX2 ! ! D166 D(15,18,54,55) 59.5253 estimate D2E/DX2 ! ! D167 D(15,18,54,56) -179.9284 estimate D2E/DX2 ! ! D168 D(15,18,54,57) -59.8557 estimate D2E/DX2 ! ! D169 D(19,18,54,55) -60.1769 estimate D2E/DX2 ! ! D170 D(19,18,54,56) 60.3694 estimate D2E/DX2 ! ! D171 D(19,18,54,57) -179.558 estimate D2E/DX2 ! ! D172 D(24,18,54,55) -171.2609 estimate D2E/DX2 ! ! D173 D(24,18,54,56) -50.7146 estimate D2E/DX2 ! ! D174 D(24,18,54,57) 69.358 estimate D2E/DX2 ! ! D175 D(10,19,21,22) 75.8187 estimate D2E/DX2 ! ! D176 D(10,19,21,23) -162.4427 estimate D2E/DX2 ! ! D177 D(10,19,21,53) -43.203 estimate D2E/DX2 ! ! D178 D(18,19,21,22) -154.1454 estimate D2E/DX2 ! ! D179 D(18,19,21,23) -32.4068 estimate D2E/DX2 ! ! D180 D(18,19,21,53) 86.8329 estimate D2E/DX2 ! ! D181 D(20,19,21,22) -43.3203 estimate D2E/DX2 ! ! D182 D(20,19,21,23) 78.4183 estimate D2E/DX2 ! ! D183 D(20,19,21,53) -162.3419 estimate D2E/DX2 ! ! D184 D(19,21,23,24) 5.2666 estimate D2E/DX2 ! ! D185 D(19,21,23,51) 126.0417 estimate D2E/DX2 ! ! D186 D(19,21,23,52) -115.9052 estimate D2E/DX2 ! ! D187 D(22,21,23,24) 126.9355 estimate D2E/DX2 ! ! D188 D(22,21,23,51) -112.2894 estimate D2E/DX2 ! ! D189 D(22,21,23,52) 5.7637 estimate D2E/DX2 ! ! D190 D(53,21,23,24) -113.9824 estimate D2E/DX2 ! ! D191 D(53,21,23,51) 6.7928 estimate D2E/DX2 ! ! D192 D(53,21,23,52) 124.8459 estimate D2E/DX2 ! ! D193 D(21,23,24,18) 23.3918 estimate D2E/DX2 ! ! D194 D(21,23,24,25) -86.0801 estimate D2E/DX2 ! ! D195 D(21,23,24,26) 156.0879 estimate D2E/DX2 ! ! D196 D(51,23,24,18) -96.6409 estimate D2E/DX2 ! ! D197 D(51,23,24,25) 153.8872 estimate D2E/DX2 ! ! D198 D(51,23,24,26) 36.0552 estimate D2E/DX2 ! ! D199 D(52,23,24,18) 145.053 estimate D2E/DX2 ! ! D200 D(52,23,24,25) 35.5811 estimate D2E/DX2 ! ! D201 D(52,23,24,26) -82.2508 estimate D2E/DX2 ! ! D202 D(18,24,26,27) 89.4076 estimate D2E/DX2 ! ! D203 D(18,24,26,31) -144.6729 estimate D2E/DX2 ! ! D204 D(18,24,26,50) -29.536 estimate D2E/DX2 ! ! D205 D(23,24,26,27) -36.2855 estimate D2E/DX2 ! ! D206 D(23,24,26,31) 89.634 estimate D2E/DX2 ! ! D207 D(23,24,26,50) -155.2292 estimate D2E/DX2 ! ! D208 D(25,24,26,27) -154.5637 estimate D2E/DX2 ! ! D209 D(25,24,26,31) -28.6442 estimate D2E/DX2 ! ! D210 D(25,24,26,50) 86.4927 estimate D2E/DX2 ! ! D211 D(24,26,27,28) 72.2001 estimate D2E/DX2 ! ! D212 D(24,26,27,29) -168.6001 estimate D2E/DX2 ! ! D213 D(24,26,27,30) -48.6851 estimate D2E/DX2 ! ! D214 D(31,26,27,28) -53.3372 estimate D2E/DX2 ! ! D215 D(31,26,27,29) 65.8626 estimate D2E/DX2 ! ! D216 D(31,26,27,30) -174.2224 estimate D2E/DX2 ! ! D217 D(50,26,27,28) -169.1976 estimate D2E/DX2 ! ! D218 D(50,26,27,29) -49.9978 estimate D2E/DX2 ! ! D219 D(50,26,27,30) 69.9172 estimate D2E/DX2 ! ! D220 D(24,26,31,32) 173.4998 estimate D2E/DX2 ! ! D221 D(24,26,31,48) -63.0395 estimate D2E/DX2 ! ! D222 D(24,26,31,49) 51.8081 estimate D2E/DX2 ! ! D223 D(27,26,31,32) -58.0612 estimate D2E/DX2 ! ! D224 D(27,26,31,48) 65.3995 estimate D2E/DX2 ! ! D225 D(27,26,31,49) -179.7529 estimate D2E/DX2 ! ! D226 D(50,26,31,32) 58.2706 estimate D2E/DX2 ! ! D227 D(50,26,31,48) -178.2687 estimate D2E/DX2 ! ! D228 D(50,26,31,49) -63.4211 estimate D2E/DX2 ! ! D229 D(26,31,32,33) -173.5153 estimate D2E/DX2 ! ! D230 D(26,31,32,46) -51.3018 estimate D2E/DX2 ! ! D231 D(26,31,32,47) 64.867 estimate D2E/DX2 ! ! D232 D(48,31,32,33) 63.0843 estimate D2E/DX2 ! ! D233 D(48,31,32,46) -174.7022 estimate D2E/DX2 ! ! D234 D(48,31,32,47) -58.5334 estimate D2E/DX2 ! ! D235 D(49,31,32,33) -51.7998 estimate D2E/DX2 ! ! D236 D(49,31,32,46) 70.4138 estimate D2E/DX2 ! ! D237 D(49,31,32,47) -173.4174 estimate D2E/DX2 ! ! D238 D(31,32,33,34) -175.3508 estimate D2E/DX2 ! ! D239 D(31,32,33,44) -53.523 estimate D2E/DX2 ! ! D240 D(31,32,33,45) 61.5301 estimate D2E/DX2 ! ! D241 D(46,32,33,34) 63.0704 estimate D2E/DX2 ! ! D242 D(46,32,33,44) -175.1017 estimate D2E/DX2 ! ! D243 D(46,32,33,45) -60.0486 estimate D2E/DX2 ! ! D244 D(47,32,33,34) -52.9527 estimate D2E/DX2 ! ! D245 D(47,32,33,44) 68.8752 estimate D2E/DX2 ! ! D246 D(47,32,33,45) -176.0717 estimate D2E/DX2 ! ! D247 D(32,33,34,35) 172.5092 estimate D2E/DX2 ! ! D248 D(32,33,34,39) -63.4577 estimate D2E/DX2 ! ! D249 D(32,33,34,43) 55.1707 estimate D2E/DX2 ! ! D250 D(44,33,34,35) 50.6226 estimate D2E/DX2 ! ! D251 D(44,33,34,39) 174.6557 estimate D2E/DX2 ! ! D252 D(44,33,34,43) -66.7159 estimate D2E/DX2 ! ! D253 D(45,33,34,35) -64.1305 estimate D2E/DX2 ! ! D254 D(45,33,34,39) 59.9025 estimate D2E/DX2 ! ! D255 D(45,33,34,43) 178.531 estimate D2E/DX2 ! ! D256 D(33,34,35,36) 62.6103 estimate D2E/DX2 ! ! D257 D(33,34,35,37) -177.6667 estimate D2E/DX2 ! ! D258 D(33,34,35,38) -57.248 estimate D2E/DX2 ! ! D259 D(39,34,35,36) -62.6172 estimate D2E/DX2 ! ! D260 D(39,34,35,37) 57.1058 estimate D2E/DX2 ! ! D261 D(39,34,35,38) 177.5245 estimate D2E/DX2 ! ! D262 D(43,34,35,36) 179.8508 estimate D2E/DX2 ! ! D263 D(43,34,35,37) -60.4262 estimate D2E/DX2 ! ! D264 D(43,34,35,38) 59.9925 estimate D2E/DX2 ! ! D265 D(33,34,39,40) 60.4479 estimate D2E/DX2 ! ! D266 D(33,34,39,41) -179.3227 estimate D2E/DX2 ! ! D267 D(33,34,39,42) -59.9464 estimate D2E/DX2 ! ! D268 D(35,34,39,40) -175.4905 estimate D2E/DX2 ! ! D269 D(35,34,39,41) -55.2611 estimate D2E/DX2 ! ! D270 D(35,34,39,42) 64.1153 estimate D2E/DX2 ! ! D271 D(43,34,39,40) -58.0244 estimate D2E/DX2 ! ! D272 D(43,34,39,41) 62.205 estimate D2E/DX2 ! ! D273 D(43,34,39,42) -178.4187 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 456 maximum allowed number of steps= 456. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.218038 -0.646850 0.047916 2 6 0 -5.425079 -2.141702 -0.200319 3 6 0 -4.555933 -2.603012 -1.371406 4 6 0 -3.074987 -2.280638 -1.124635 5 6 0 -2.778197 -0.775252 -0.843344 6 6 0 -3.756456 -0.288430 0.235745 7 35 0 -3.127803 -1.028115 1.869043 8 6 0 -3.075249 1.229688 0.836729 9 6 0 -2.105118 1.234891 1.333636 10 6 0 -1.030440 0.717170 0.364649 11 6 0 -1.299519 -0.644640 -0.334149 12 6 0 -0.244408 -0.977018 -1.419336 13 1 0 -0.382121 -2.010401 -1.759134 14 1 0 -0.406247 -0.348663 -2.301665 15 6 0 1.215736 -0.803996 -0.951425 16 1 0 1.890357 -1.009384 -1.794358 17 1 0 1.442995 -1.553988 -0.179284 18 6 0 1.458999 0.597793 -0.366991 19 6 0 0.441911 0.796984 0.785351 20 1 0 0.601871 -0.058908 1.463673 21 6 0 0.956373 2.041489 1.533888 22 1 0 0.644967 2.050950 2.583599 23 6 0 2.507395 1.968827 1.376909 24 6 0 2.790372 0.760360 0.430943 25 1 0 2.830137 -0.132551 1.072325 26 6 0 4.132280 0.766176 -0.359237 27 6 0 4.603539 2.150784 -0.841597 28 1 0 4.962386 2.763503 -0.005338 29 1 0 5.431945 2.052288 -1.551102 30 1 0 3.810990 2.709930 -1.345448 31 6 0 5.237450 0.070954 0.471438 32 6 0 6.578503 -0.135012 -0.248069 33 6 0 7.568368 -0.968387 0.579476 34 6 0 8.975475 -1.121394 -0.032007 35 6 0 9.922862 -1.809110 0.962625 36 1 0 9.578490 -2.826068 1.192722 37 1 0 10.938492 -1.887617 0.556603 38 1 0 9.980643 -1.256304 1.907989 39 6 0 8.958059 -1.878762 -1.368769 40 1 0 8.352283 -1.367927 -2.124794 41 1 0 9.971905 -1.982769 -1.773518 42 1 0 8.548043 -2.889354 -1.238624 43 1 0 9.366704 -0.109602 -0.222796 44 1 0 7.669513 -0.506080 1.572642 45 1 0 7.144934 -1.969682 0.754971 46 1 0 6.392042 -0.623671 -1.214750 47 1 0 7.038344 0.835671 -0.477719 48 1 0 5.407159 0.644510 1.395815 49 1 0 4.862883 -0.912253 0.791047 50 1 0 3.974698 0.143736 -1.254479 51 1 0 2.889936 2.903364 0.956350 52 1 0 3.008174 1.837982 2.342361 53 1 0 0.561268 2.959916 1.081579 54 6 0 1.323399 1.667278 -1.472357 55 1 0 0.332884 1.660831 -1.935772 56 1 0 1.491682 2.679874 -1.092387 57 1 0 2.052655 1.487630 -2.270624 58 1 0 -1.187119 -1.404430 0.457367 59 1 0 -1.254400 1.534076 -0.336050 60 1 0 -2.144081 0.582707 2.222948 61 1 0 -1.820266 2.225122 1.716111 62 1 0 -3.835915 1.605767 1.520872 63 35 0 -3.003928 2.340059 -0.703398 64 6 0 -3.012662 0.048753 -2.136492 65 1 0 -4.071837 0.078014 -2.407495 66 1 0 -2.685566 1.086092 -2.009377 67 1 0 -2.473641 -0.377574 -2.989455 68 1 0 -2.730561 -2.866755 -0.260463 69 1 0 -2.484260 -2.617947 -1.984106 70 1 0 -4.921288 -2.116648 -2.285040 71 1 0 -4.673559 -3.686044 -1.524186 72 1 0 -5.122319 -2.693853 0.706870 73 8 0 -6.817475 -2.334853 -0.448158 74 1 0 -6.956726 -3.281388 -0.608872 75 1 0 -5.644440 -0.117883 -0.817326 76 1 0 -5.801438 -0.335104 0.920976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2405432 0.0452266 0.0427820 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4638.9851868683 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 6.83D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6274.85783179 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0064 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89814-482.88882 -61.85952 -61.85142 -56.37795 Alpha occ. eigenvalues -- -56.37434 -56.37419 -56.37004 -56.36660 -56.36634 Alpha occ. eigenvalues -- -19.14492 -10.25949 -10.23792 -10.22748 -10.20592 Alpha occ. eigenvalues -- -10.19900 -10.18634 -10.18400 -10.18358 -10.18334 Alpha occ. eigenvalues -- -10.18261 -10.18229 -10.17763 -10.17641 -10.17508 Alpha occ. eigenvalues -- -10.17490 -10.17436 -10.17371 -10.17327 -10.17322 Alpha occ. eigenvalues -- -10.17302 -10.17126 -10.16860 -10.16859 -10.16747 Alpha occ. eigenvalues -- -10.16703 -10.15425 -10.15259 -8.56927 -8.56277 Alpha occ. eigenvalues -- -6.52105 -6.51454 -6.51025 -6.50968 -6.50393 Alpha occ. eigenvalues -- -6.50359 -2.63715 -2.63409 -2.63362 -2.63076 Alpha occ. eigenvalues -- -2.62766 -2.62740 -2.62507 -2.62495 -2.61902 Alpha occ. eigenvalues -- -2.61888 -1.01840 -0.94816 -0.86024 -0.85369 Alpha occ. eigenvalues -- -0.81288 -0.80549 -0.79466 -0.78299 -0.76846 Alpha occ. eigenvalues -- -0.76164 -0.74527 -0.73075 -0.71978 -0.71251 Alpha occ. eigenvalues -- -0.67771 -0.67673 -0.67618 -0.66718 -0.66230 Alpha occ. eigenvalues -- -0.62518 -0.62387 -0.61059 -0.60392 -0.57452 Alpha occ. eigenvalues -- -0.56779 -0.55340 -0.55149 -0.54541 -0.53265 Alpha occ. eigenvalues -- -0.52571 -0.51687 -0.50364 -0.48297 -0.47826 Alpha occ. eigenvalues -- -0.47261 -0.46844 -0.46001 -0.45555 -0.45122 Alpha occ. eigenvalues -- -0.44767 -0.44480 -0.43653 -0.43168 -0.42644 Alpha occ. eigenvalues -- -0.41844 -0.41710 -0.41356 -0.40666 -0.40236 Alpha occ. eigenvalues -- -0.39901 -0.39163 -0.39076 -0.38402 -0.38240 Alpha occ. eigenvalues -- -0.37867 -0.37773 -0.37103 -0.36617 -0.36535 Alpha occ. eigenvalues -- -0.36002 -0.35904 -0.35519 -0.34897 -0.34748 Alpha occ. eigenvalues -- -0.34251 -0.33665 -0.33238 -0.33171 -0.32506 Alpha occ. eigenvalues -- -0.32372 -0.31987 -0.31827 -0.31414 -0.31268 Alpha occ. eigenvalues -- -0.30987 -0.30772 -0.30107 -0.29563 -0.29366 Alpha occ. eigenvalues -- -0.29234 -0.27867 -0.27439 -0.26843 -0.26007 Alpha occ. eigenvalues -- -0.24632 -0.24296 -0.20944 Alpha virt. eigenvalues -- 0.01103 0.02066 0.04961 0.07242 0.07641 Alpha virt. eigenvalues -- 0.08751 0.09013 0.09241 0.10052 0.10236 Alpha virt. eigenvalues -- 0.10654 0.10827 0.12005 0.12176 0.12238 Alpha virt. eigenvalues -- 0.12671 0.13224 0.13583 0.13886 0.14534 Alpha virt. eigenvalues -- 0.14790 0.15039 0.15339 0.15493 0.15727 Alpha virt. eigenvalues -- 0.16095 0.16404 0.16678 0.16909 0.17033 Alpha virt. eigenvalues -- 0.17338 0.17566 0.17965 0.18570 0.18665 Alpha virt. eigenvalues -- 0.18837 0.19144 0.19392 0.19977 0.20172 Alpha virt. eigenvalues -- 0.20521 0.21158 0.21430 0.21714 0.21777 Alpha virt. eigenvalues -- 0.21848 0.22045 0.22493 0.22811 0.23047 Alpha virt. eigenvalues -- 0.23352 0.23666 0.24014 0.24337 0.24548 Alpha virt. eigenvalues -- 0.24869 0.25248 0.25576 0.25776 0.26455 Alpha virt. eigenvalues -- 0.26760 0.26904 0.27032 0.27462 0.27664 Alpha virt. eigenvalues -- 0.28944 0.29179 0.29424 0.29777 0.29837 Alpha virt. eigenvalues -- 0.30449 0.31364 0.32198 0.32787 0.33609 Alpha virt. eigenvalues -- 0.34779 0.35940 0.36379 0.37012 0.38243 Alpha virt. eigenvalues -- 0.38346 0.39895 0.43155 0.43578 0.44873 Alpha virt. eigenvalues -- 0.46619 0.48087 0.48688 0.49556 0.49969 Alpha virt. eigenvalues -- 0.50376 0.50685 0.50796 0.51610 0.51729 Alpha virt. eigenvalues -- 0.52109 0.52451 0.53011 0.53615 0.53955 Alpha virt. eigenvalues -- 0.54456 0.55267 0.55614 0.56199 0.57303 Alpha virt. eigenvalues -- 0.57646 0.58116 0.58494 0.58582 0.59589 Alpha virt. eigenvalues -- 0.60594 0.61578 0.61763 0.62813 0.63188 Alpha virt. eigenvalues -- 0.64248 0.64677 0.65170 0.65609 0.65874 Alpha virt. eigenvalues -- 0.66530 0.66987 0.67430 0.67755 0.68513 Alpha virt. eigenvalues -- 0.68906 0.69069 0.71095 0.71429 0.71994 Alpha virt. eigenvalues -- 0.72228 0.72695 0.72907 0.73213 0.73684 Alpha virt. eigenvalues -- 0.74091 0.75043 0.75720 0.75840 0.77218 Alpha virt. eigenvalues -- 0.77464 0.78489 0.79300 0.79915 0.80172 Alpha virt. eigenvalues -- 0.80421 0.80669 0.82179 0.83148 0.83520 Alpha virt. eigenvalues -- 0.84024 0.84275 0.84843 0.85148 0.85692 Alpha virt. eigenvalues -- 0.86052 0.86231 0.86515 0.86846 0.87030 Alpha virt. eigenvalues -- 0.87304 0.87572 0.88324 0.88619 0.88804 Alpha virt. eigenvalues -- 0.89231 0.89612 0.89807 0.90288 0.90329 Alpha virt. eigenvalues -- 0.91107 0.91172 0.91380 0.91668 0.92006 Alpha virt. eigenvalues -- 0.92454 0.92846 0.92939 0.93144 0.93414 Alpha virt. eigenvalues -- 0.93882 0.94023 0.94484 0.95227 0.95529 Alpha virt. eigenvalues -- 0.96120 0.96420 0.96997 0.97280 0.97633 Alpha virt. eigenvalues -- 0.97876 0.98516 0.98747 0.99276 0.99375 Alpha virt. eigenvalues -- 0.99947 1.00112 1.00979 1.01159 1.01489 Alpha virt. eigenvalues -- 1.02274 1.02759 1.03255 1.03805 1.04546 Alpha virt. eigenvalues -- 1.04657 1.05056 1.05797 1.07396 1.07888 Alpha virt. eigenvalues -- 1.09157 1.10969 1.11388 1.12387 1.13914 Alpha virt. eigenvalues -- 1.16036 1.17092 1.18987 1.20244 1.21158 Alpha virt. eigenvalues -- 1.21880 1.24075 1.24120 1.25549 1.26964 Alpha virt. eigenvalues -- 1.27416 1.28828 1.29515 1.31844 1.33020 Alpha virt. eigenvalues -- 1.33925 1.34709 1.35739 1.38397 1.39243 Alpha virt. eigenvalues -- 1.40322 1.43068 1.44227 1.45332 1.45902 Alpha virt. eigenvalues -- 1.47488 1.49495 1.50482 1.50692 1.53358 Alpha virt. eigenvalues -- 1.54827 1.55738 1.57458 1.58061 1.58791 Alpha virt. eigenvalues -- 1.59993 1.61427 1.63216 1.64335 1.65896 Alpha virt. eigenvalues -- 1.66087 1.66800 1.67881 1.69493 1.69609 Alpha virt. eigenvalues -- 1.70997 1.71658 1.73236 1.73770 1.74483 Alpha virt. eigenvalues -- 1.74858 1.75285 1.77027 1.77379 1.78909 Alpha virt. eigenvalues -- 1.79256 1.80009 1.80989 1.81899 1.82541 Alpha virt. eigenvalues -- 1.83063 1.83935 1.84407 1.84845 1.86320 Alpha virt. eigenvalues -- 1.86788 1.87466 1.88354 1.88898 1.89688 Alpha virt. eigenvalues -- 1.90180 1.91053 1.91911 1.92148 1.93387 Alpha virt. eigenvalues -- 1.93663 1.94337 1.94932 1.95298 1.96319 Alpha virt. eigenvalues -- 1.96812 1.97568 1.98770 1.99727 2.00580 Alpha virt. eigenvalues -- 2.00843 2.01320 2.01996 2.02135 2.02940 Alpha virt. eigenvalues -- 2.03323 2.03715 2.04373 2.05632 2.06123 Alpha virt. eigenvalues -- 2.07489 2.08123 2.09116 2.10038 2.10414 Alpha virt. eigenvalues -- 2.11343 2.12000 2.12611 2.12929 2.13148 Alpha virt. eigenvalues -- 2.14297 2.15362 2.15463 2.16243 2.17569 Alpha virt. eigenvalues -- 2.18454 2.19298 2.21596 2.22520 2.23336 Alpha virt. eigenvalues -- 2.24532 2.24715 2.25533 2.26197 2.26734 Alpha virt. eigenvalues -- 2.27792 2.28462 2.29049 2.29902 2.30935 Alpha virt. eigenvalues -- 2.31348 2.33254 2.34967 2.35666 2.35828 Alpha virt. eigenvalues -- 2.36637 2.36772 2.39174 2.39969 2.41168 Alpha virt. eigenvalues -- 2.41609 2.42732 2.43802 2.44109 2.45443 Alpha virt. eigenvalues -- 2.46737 2.48146 2.48721 2.49172 2.49650 Alpha virt. eigenvalues -- 2.52099 2.52555 2.52837 2.54956 2.55526 Alpha virt. eigenvalues -- 2.56427 2.58418 2.59068 2.62213 2.63055 Alpha virt. eigenvalues -- 2.64844 2.65783 2.66945 2.67642 2.68475 Alpha virt. eigenvalues -- 2.68682 2.69930 2.74015 2.75198 2.75803 Alpha virt. eigenvalues -- 2.77345 2.77867 2.79372 2.81346 2.81737 Alpha virt. eigenvalues -- 2.84182 2.85691 2.86716 2.89128 2.90042 Alpha virt. eigenvalues -- 2.90729 2.92251 2.94881 2.98231 3.02724 Alpha virt. eigenvalues -- 3.08123 3.41823 3.84939 4.10643 4.13218 Alpha virt. eigenvalues -- 4.15766 4.20571 4.24722 4.27085 4.27956 Alpha virt. eigenvalues -- 4.29023 4.29635 4.31935 4.33738 4.37662 Alpha virt. eigenvalues -- 4.39921 4.42360 4.47061 4.48680 4.52645 Alpha virt. eigenvalues -- 4.56714 4.59126 4.60008 4.62322 4.67141 Alpha virt. eigenvalues -- 4.70849 4.72939 4.81240 4.84086 4.86381 Alpha virt. eigenvalues -- 8.78851 8.82325 75.90877 76.70095 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.304453 2 C 0.145150 3 C -0.295039 4 C -0.285177 5 C 0.080784 6 C 0.024470 7 Br -0.184820 8 C -0.091267 9 C -0.301675 10 C -0.175905 11 C -0.110946 12 C -0.292452 13 H 0.134921 14 H 0.143202 15 C -0.276903 16 H 0.126279 17 H 0.122843 18 C 0.085301 19 C -0.090400 20 H 0.107002 21 C -0.297090 22 H 0.130211 23 C -0.294336 24 C -0.087975 25 H 0.113062 26 C -0.076979 27 C -0.464659 28 H 0.140954 29 H 0.143626 30 H 0.147933 31 C -0.266435 32 C -0.265376 33 C -0.246794 34 C -0.065032 35 C -0.441678 36 H 0.137597 37 H 0.138322 38 H 0.138547 39 C -0.444440 40 H 0.144374 41 H 0.138840 42 H 0.136647 43 H 0.118669 44 H 0.124327 45 H 0.122185 46 H 0.130245 47 H 0.132199 48 H 0.127138 49 H 0.126037 50 H 0.119360 51 H 0.140053 52 H 0.133721 53 H 0.136771 54 C -0.479802 55 H 0.152494 56 H 0.146999 57 H 0.144503 58 H 0.145557 59 H 0.191040 60 H 0.241676 61 H 0.177315 62 H 0.162843 63 Br -0.190837 64 C -0.497080 65 H 0.142399 66 H 0.213910 67 H 0.129384 68 H 0.144446 69 H 0.141074 70 H 0.147008 71 H 0.124143 72 H 0.136358 73 O -0.638006 74 H 0.391616 75 H 0.173328 76 H 0.168688 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037563 2 C 0.281508 3 C -0.023888 4 C 0.000344 5 C 0.080784 6 C 0.024470 7 Br -0.184820 8 C 0.071576 9 C 0.117317 10 C 0.015135 11 C 0.034611 12 C -0.014329 15 C -0.027781 18 C 0.085301 19 C 0.016603 21 C -0.030109 23 C -0.020562 24 C 0.025087 26 C 0.042381 27 C -0.032145 31 C -0.013259 32 C -0.002931 33 C -0.000282 34 C 0.053638 35 C -0.027213 39 C -0.024579 54 C -0.035806 63 Br -0.190837 64 C -0.011386 73 O -0.246390 Electronic spatial extent (au): = 25215.3564 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0769 Y= -1.5816 Z= -0.0206 Tot= 1.9136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -224.1452 YY= -210.2148 ZZ= -213.3358 XY= 10.0221 XZ= 0.4597 YZ= 5.4855 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2466 YY= 5.6838 ZZ= 2.5628 XY= 10.0221 XZ= 0.4597 YZ= 5.4855 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -155.9975 YYY= -19.0054 ZZZ= 40.5080 XYY= -117.8636 XXY= -28.5966 XXZ= 2.4977 XZZ= -78.0527 YZZ= 18.4279 YYZ= 7.8032 XYZ= -20.2279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28171.4314 YYYY= -3252.9872 ZZZZ= -1948.5562 XXXY= 352.6366 XXXZ= -149.6235 YYYX= 254.3861 YYYZ= -75.2382 ZZZX= -103.7643 ZZZY= -103.2727 XXYY= -4862.7476 XXZZ= -4926.0030 YYZZ= -884.6492 XXYZ= 85.6844 YYXZ= 5.5915 ZZXY= -25.3726 N-N= 4.638985186868D+03 E-N=-2.416653652266D+04 KE= 6.234665197038D+03 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 -0.005735650 -0.010700783 -0.017864709 2 6 0.000873073 0.004692934 0.006821054 3 6 0.000669245 -0.000591079 -0.000825954 4 6 0.001541094 0.001973751 0.002784982 5 6 0.012352011 -0.008858035 0.013340354 6 6 0.023237842 0.044382539 -0.043176623 7 35 -0.077810942 0.030404067 0.111156720 8 6 -0.222930859 -0.724030267 0.148731765 9 6 0.191142742 0.716851509 -0.134743721 10 6 0.038841315 0.016367465 -0.017886665 11 6 -0.004946025 0.004558043 0.000088346 12 6 0.001240798 -0.001858856 -0.003156478 13 1 -0.001047372 0.000041878 -0.000293390 14 1 0.000236141 0.000014922 0.000143619 15 6 -0.000460314 0.000284173 -0.000005396 16 1 -0.000187104 -0.000248566 0.000060727 17 1 -0.000077550 -0.000058082 -0.000039797 18 6 0.000159802 -0.001250679 0.000624638 19 6 -0.012812008 0.002938955 0.003047553 20 1 0.000898824 0.002502098 -0.000274875 21 6 0.000257853 -0.000462528 0.000259644 22 1 -0.000214974 0.000292788 0.000070886 23 6 0.000020545 -0.000008777 -0.000064525 24 6 -0.000419765 0.000146683 0.000287594 25 1 0.000024827 -0.000030065 -0.000100061 26 6 0.000025518 -0.000161904 -0.000057076 27 6 0.000021435 -0.000049355 -0.000028080 28 1 0.000005005 0.000015560 0.000027741 29 1 -0.000027905 0.000007317 0.000009249 30 1 -0.000000049 0.000033492 0.000006781 31 6 -0.000066116 0.000021827 0.000036599 32 6 0.000022612 0.000009069 -0.000009782 33 6 -0.000010322 -0.000005828 0.000007517 34 6 0.000015025 -0.000029017 -0.000003559 35 6 -0.000014117 0.000001922 0.000000638 36 1 0.000001118 -0.000001345 -0.000001826 37 1 -0.000004481 0.000002621 -0.000003666 38 1 0.000002171 0.000006905 -0.000001445 39 6 0.000002504 0.000009469 -0.000002051 40 1 0.000001670 -0.000001922 -0.000001853 41 1 -0.000008382 0.000000335 -0.000001872 42 1 0.000003770 0.000006134 0.000000485 43 1 0.000000196 -0.000001061 0.000003546 44 1 0.000000193 -0.000005107 0.000000303 45 1 -0.000002786 -0.000003532 -0.000000300 46 1 -0.000008861 -0.000022439 -0.000006706 47 1 0.000001259 -0.000011164 -0.000011584 48 1 0.000001327 0.000012500 0.000008561 49 1 0.000003244 0.000016429 0.000003399 50 1 -0.000000724 0.000026565 -0.000013609 51 1 -0.000051376 -0.000049609 0.000032550 52 1 -0.000034620 -0.000073460 0.000032425 53 1 0.000231530 0.000123990 -0.000211240 54 6 -0.000322078 -0.000263539 0.000149810 55 1 -0.000166372 0.000114063 -0.000253865 56 1 -0.000061701 -0.000083069 0.000083746 57 1 -0.000029060 0.000090942 0.000017808 58 1 0.006977348 -0.002599467 -0.000294649 59 1 0.029914452 0.025875478 0.013112434 60 1 0.010686720 0.007094732 -0.028923756 61 1 0.004170992 0.006390977 -0.001836111 62 1 -0.006126448 -0.026911180 -0.001504172 63 35 -0.032247600 -0.071630855 -0.111180725 64 6 0.021781751 -0.005988498 0.021306596 65 1 0.000391273 -0.000934963 -0.000376566 66 1 0.019543582 -0.008695591 0.042088055 67 1 -0.001485893 0.000859105 0.007542218 68 1 0.000812166 -0.001409177 0.000238745 69 1 -0.000481283 -0.000386964 -0.000991804 70 1 0.000232004 0.000027349 0.000014693 71 1 -0.000456915 0.000234224 -0.000446813 72 1 0.000444802 -0.002386972 -0.001352006 73 8 0.000468019 -0.000369165 -0.003582977 74 1 0.000221967 0.000687506 -0.000599088 75 1 0.000833431 0.002626850 -0.002068750 76 1 -0.000063538 0.000425731 0.000056348 ------------------------------------------------------------------- Cartesian Forces: Max 0.724030267 RMS 0.073061798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.750953134 RMS 0.037920203 Search for a local minimum. Step number 1 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00236 0.00270 0.00283 0.00288 0.00290 Eigenvalues --- 0.00293 0.00411 0.00442 0.00449 0.00523 Eigenvalues --- 0.00546 0.00653 0.01080 0.01280 0.01329 Eigenvalues --- 0.01525 0.01703 0.01949 0.02121 0.02515 Eigenvalues --- 0.02762 0.03010 0.03108 0.03155 0.03165 Eigenvalues --- 0.03185 0.03292 0.03395 0.03468 0.03471 Eigenvalues --- 0.03583 0.03630 0.03762 0.04148 0.04221 Eigenvalues --- 0.04289 0.04503 0.04539 0.04606 0.04648 Eigenvalues --- 0.04691 0.04693 0.04716 0.04774 0.04794 Eigenvalues --- 0.04835 0.04879 0.04895 0.04970 0.05037 Eigenvalues --- 0.05087 0.05087 0.05153 0.05213 0.05244 Eigenvalues --- 0.05245 0.05320 0.05339 0.05374 0.05382 Eigenvalues --- 0.05399 0.05406 0.05441 0.05465 0.05490 Eigenvalues --- 0.05522 0.05653 0.05729 0.05779 0.05808 Eigenvalues --- 0.05887 0.05983 0.06388 0.06440 0.06831 Eigenvalues --- 0.06911 0.06962 0.07219 0.07251 0.07430 Eigenvalues --- 0.07771 0.08024 0.08093 0.08129 0.08292 Eigenvalues --- 0.08354 0.08534 0.08593 0.08753 0.08795 Eigenvalues --- 0.09014 0.09193 0.09815 0.10100 0.10301 Eigenvalues --- 0.11028 0.11432 0.11990 0.12000 0.12181 Eigenvalues --- 0.12516 0.12545 0.12745 0.13373 0.14097 Eigenvalues --- 0.14315 0.14603 0.14992 0.15846 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16434 0.16670 0.16785 0.17034 0.17065 Eigenvalues --- 0.17697 0.17721 0.18251 0.18251 0.18339 Eigenvalues --- 0.18937 0.19396 0.19675 0.21589 0.21890 Eigenvalues --- 0.21943 0.21950 0.22880 0.23433 0.24808 Eigenvalues --- 0.25408 0.25794 0.26106 0.26598 0.26992 Eigenvalues --- 0.27041 0.27392 0.27550 0.27831 0.27865 Eigenvalues --- 0.27908 0.28112 0.28165 0.28298 0.28357 Eigenvalues --- 0.28510 0.28769 0.28828 0.28831 0.28862 Eigenvalues --- 0.28880 0.28899 0.29119 0.30193 0.33209 Eigenvalues --- 0.33271 0.33297 0.33362 0.33496 0.33523 Eigenvalues --- 0.33548 0.33570 0.33665 0.33665 0.33669 Eigenvalues --- 0.33670 0.33675 0.33725 0.33735 0.33759 Eigenvalues --- 0.33782 0.33784 0.33791 0.33863 0.33867 Eigenvalues --- 0.33897 0.33947 0.33976 0.34010 0.34055 Eigenvalues --- 0.34061 0.34061 0.34072 0.34118 0.34123 Eigenvalues --- 0.34191 0.34199 0.34203 0.34215 0.34217 Eigenvalues --- 0.34224 0.34231 0.34245 0.34292 0.34368 Eigenvalues --- 0.34390 0.34402 0.34469 0.34813 0.41364 Eigenvalues --- 0.53351 1.73517 RFO step: Lambda=-4.84514507D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.04088994 RMS(Int)= 0.00104821 Iteration 2 RMS(Cart)= 0.00166728 RMS(Int)= 0.00023604 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00023604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89015 0.00106 0.00000 0.00034 0.00043 2.89058 R2 2.86589 -0.00921 0.00000 -0.00408 -0.00402 2.86187 R3 2.07893 -0.00143 0.00000 -0.00097 -0.00097 2.07796 R4 2.06990 0.00006 0.00000 0.00004 0.00004 2.06994 R5 2.89052 0.01142 0.00000 0.00454 0.00440 2.89492 R6 2.08687 -0.00261 0.00000 -0.00178 -0.00178 2.08509 R7 2.69741 -0.00183 0.00000 -0.00113 -0.00113 2.69628 R8 2.90183 0.00673 0.00000 0.00247 0.00243 2.90426 R9 2.07419 0.00007 0.00000 0.00005 0.00005 2.07424 R10 2.07882 -0.00044 0.00000 -0.00030 -0.00030 2.07852 R11 2.94785 0.00128 0.00000 0.00124 0.00115 2.94900 R12 2.07780 -0.00143 0.00000 -0.00097 -0.00097 2.07683 R13 2.07132 -0.00079 0.00000 -0.00053 -0.00053 2.07079 R14 2.90208 0.05990 0.00000 0.04328 0.04391 2.94599 R15 2.96562 0.08319 0.00000 0.02999 0.02968 2.99530 R16 2.93132 0.00757 0.00000 0.00553 0.00553 2.93685 R17 3.59048 0.08311 0.00000 0.06913 0.06913 3.65961 R18 3.34322 0.03768 0.00000 0.04834 0.04909 3.39231 R19 2.05980 0.75095 0.00000 0.18749 0.18778 2.24759 R20 2.05980 0.01134 0.00000 0.00756 0.00756 2.06736 R21 3.59048 0.07181 0.00000 0.05972 0.05972 3.65020 R22 2.90422 0.05976 0.00000 0.04951 0.04905 2.95327 R23 2.08533 -0.01572 0.00000 -0.01067 -0.01067 2.07466 R24 2.07697 0.00297 0.00000 0.00200 0.00200 2.07897 R25 2.93684 0.06338 0.00000 0.03509 0.03416 2.97100 R26 2.89762 -0.00955 0.00000 -0.00456 -0.00459 2.89304 R27 2.07739 -0.01500 0.00000 -0.01012 -0.01012 2.06726 R28 2.92838 0.00021 0.00000 -0.00067 -0.00065 2.92774 R29 2.08420 -0.00540 0.00000 -0.00366 -0.00366 2.08054 R30 2.07208 -0.00042 0.00000 -0.00028 -0.00028 2.07180 R31 2.06968 0.00006 0.00000 0.00004 0.00004 2.06972 R32 2.91588 0.00636 0.00000 0.00248 0.00252 2.91839 R33 2.07684 -0.00017 0.00000 -0.00012 -0.00012 2.07672 R34 2.07899 -0.00003 0.00000 -0.00002 -0.00002 2.07897 R35 2.90659 -0.00020 0.00000 0.00183 0.00198 2.90857 R36 2.92879 -0.00322 0.00000 -0.00165 -0.00170 2.92709 R37 2.94923 0.00075 0.00000 0.00029 0.00029 2.94952 R38 2.91779 -0.00020 0.00000 -0.00014 -0.00014 2.91764 R39 2.08578 0.00112 0.00000 0.00076 0.00076 2.08654 R40 2.91151 -0.00065 0.00000 -0.00050 -0.00051 2.91101 R41 2.06919 0.00030 0.00000 0.00020 0.00020 2.06939 R42 2.94918 0.00021 0.00000 0.00017 0.00019 2.94937 R43 2.07371 0.00009 0.00000 0.00006 0.00006 2.07377 R44 2.94901 0.00081 0.00000 0.00058 0.00060 2.94961 R45 2.06713 -0.00005 0.00000 -0.00003 -0.00003 2.06710 R46 2.07009 -0.00006 0.00000 -0.00004 -0.00004 2.07005 R47 2.07891 -0.00010 0.00000 -0.00007 -0.00007 2.07884 R48 2.94284 -0.00007 0.00000 -0.00005 -0.00005 2.94279 R49 2.91036 -0.00002 0.00000 -0.00001 -0.00001 2.91035 R50 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-1.14296 D103 0.75035 0.03917 0.00000 0.01515 0.01525 0.76560 D104 3.01200 0.02822 0.00000 0.01758 0.01752 3.02953 D105 -1.25101 0.02327 0.00000 0.01397 0.01401 -1.23700 D106 -3.10296 0.01691 0.00000 -0.00172 -0.00155 -3.10452 D107 -0.84131 0.00595 0.00000 0.00071 0.00072 -0.84059 D108 1.17886 0.00100 0.00000 -0.00290 -0.00279 1.17608 D109 -1.01192 0.00525 0.00000 -0.01142 -0.01122 -1.02314 D110 1.24973 -0.00571 0.00000 -0.00899 -0.00894 1.24079 D111 -3.01328 -0.01065 0.00000 -0.01260 -0.01245 -3.02573 D112 -2.88210 -0.01523 0.00000 -0.01614 -0.01640 -2.89850 D113 1.38806 -0.01446 0.00000 -0.01482 -0.01498 1.37308 D114 -0.69761 -0.01645 0.00000 -0.01637 -0.01655 -0.71416 D115 0.98346 0.00673 0.00000 0.00489 0.00478 0.98825 D116 -1.02956 0.00750 0.00000 0.00621 0.00620 -1.02336 D117 -3.11523 0.00551 0.00000 0.00466 0.00463 -3.11060 D118 -1.10593 0.00884 0.00000 0.00576 0.00574 -1.10019 D119 -3.11895 0.00961 0.00000 0.00707 0.00716 -3.11179 D120 1.07856 0.00763 0.00000 0.00552 0.00559 1.08415 D121 -1.05135 0.03158 0.00000 0.01330 0.01286 -1.03849 D122 0.97013 0.03070 0.00000 0.01292 0.01247 0.98260 D123 3.10461 0.03593 0.00000 0.01465 0.01407 3.11867 D124 2.97830 -0.02852 0.00000 -0.01181 -0.01154 2.96676 D125 -1.28341 -0.02940 0.00000 -0.01219 -0.01192 -1.29533 D126 0.85107 -0.02417 0.00000 -0.01046 -0.01033 0.84074 D127 0.97197 0.00637 0.00000 0.00295 0.00296 0.97493 D128 2.99345 0.00549 0.00000 0.00256 0.00258 2.99603 D129 -1.15526 0.01072 0.00000 0.00430 0.00417 -1.15109 D130 -3.09112 -0.00032 0.00000 -0.00009 -0.00004 -3.09116 D131 1.16500 0.00212 0.00000 0.00140 0.00142 1.16641 D132 -0.93603 0.00397 0.00000 0.00228 0.00227 -0.93377 D133 1.05604 0.00011 0.00000 0.00016 0.00016 1.05620 D134 -0.97103 0.00255 0.00000 0.00166 0.00162 -0.96941 D135 -3.07206 0.00441 0.00000 0.00253 0.00246 -3.06960 D136 -0.94467 0.00055 0.00000 0.00013 0.00013 -0.94454 D137 -2.97174 0.00299 0.00000 0.00162 0.00158 -2.97015 D138 1.21042 0.00484 0.00000 0.00250 0.00243 1.21285 D139 0.98705 0.00124 0.00000 0.00076 0.00080 0.98785 D140 2.90189 -0.00113 0.00000 -0.00093 -0.00090 2.90098 D141 -1.15912 0.00022 0.00000 0.00004 0.00008 -1.15905 D142 3.11937 0.00335 0.00000 0.00207 0.00207 3.12144 D143 -1.24898 0.00097 0.00000 0.00038 0.00036 -1.24862 D144 0.97320 0.00233 0.00000 0.00135 0.00134 0.97454 D145 -1.12013 0.00088 0.00000 0.00064 0.00066 -1.11947 D146 0.79471 -0.00150 0.00000 -0.00106 -0.00104 0.79366 D147 3.01688 -0.00014 0.00000 -0.00009 -0.00006 3.01682 D148 -1.05506 -0.00072 0.00000 -0.00175 -0.00166 -1.05671 D149 0.96111 -0.00043 0.00000 -0.00124 -0.00123 0.95987 D150 2.90835 -0.00097 0.00000 -0.00173 -0.00171 2.90663 D151 3.13084 0.00090 0.00000 -0.00011 -0.00003 3.13080 D152 -1.13619 0.00118 0.00000 0.00040 0.00039 -1.13580 D153 0.81105 0.00064 0.00000 -0.00008 -0.00009 0.81096 D154 1.06412 0.00030 0.00000 -0.00041 -0.00033 1.06379 D155 3.08028 0.00059 0.00000 0.00010 0.00009 3.08038 D156 -1.25566 0.00004 0.00000 -0.00038 -0.00039 -1.25605 D157 -2.73230 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0.00406 0.00000 0.00253 0.00252 1.32580 D176 -2.83516 0.00499 0.00000 0.00297 0.00296 -2.83220 D177 -0.75403 0.00359 0.00000 0.00209 0.00208 -0.75196 D178 -2.69035 -0.00194 0.00000 -0.00053 -0.00051 -2.69085 D179 -0.56561 -0.00101 0.00000 -0.00008 -0.00007 -0.56567 D180 1.51552 -0.00241 0.00000 -0.00096 -0.00095 1.51457 D181 -0.75608 -0.00034 0.00000 -0.00077 -0.00079 -0.75687 D182 1.36866 0.00059 0.00000 -0.00033 -0.00035 1.36831 D183 -2.83340 -0.00081 0.00000 -0.00121 -0.00123 -2.83463 D184 0.09192 -0.00002 0.00000 -0.00036 -0.00039 0.09153 D185 2.19984 -0.00016 0.00000 -0.00023 -0.00024 2.19960 D186 -2.02293 -0.00012 0.00000 -0.00023 -0.00024 -2.02317 D187 2.21544 0.00015 0.00000 -0.00016 -0.00018 2.21527 D188 -1.95982 0.00001 0.00000 -0.00002 -0.00003 -1.95985 D189 0.10060 0.00005 0.00000 -0.00003 -0.00003 0.10057 D190 -1.98937 0.00035 0.00000 0.00001 -0.00001 -1.98937 D191 0.11856 0.00020 0.00000 0.00014 0.00014 0.11870 D192 2.17897 0.00024 0.00000 0.00014 0.00014 2.17911 D193 0.40826 -0.00019 0.00000 -0.00003 -0.00002 0.40825 D194 -1.50238 0.00002 0.00000 0.00012 0.00013 -1.50225 D195 2.72425 -0.00003 0.00000 0.00013 0.00014 2.72438 D196 -1.68670 -0.00006 0.00000 -0.00008 -0.00009 -1.68679 D197 2.68584 0.00014 0.00000 0.00006 0.00006 2.68590 D198 0.62928 0.00010 0.00000 0.00007 0.00007 0.62935 D199 2.53165 -0.00016 0.00000 -0.00014 -0.00014 2.53151 D200 0.62101 0.00004 0.00000 0.00001 0.00001 0.62102 D201 -1.43555 -0.00000 0.00000 0.00001 0.00001 -1.43553 D202 1.56046 0.00031 0.00000 0.00026 0.00027 1.56073 D203 -2.52502 0.00030 0.00000 0.00025 0.00025 -2.52476 D204 -0.51550 0.00030 0.00000 0.00025 0.00026 -0.51525 D205 -0.63330 -0.00039 0.00000 -0.00033 -0.00033 -0.63364 D206 1.56441 -0.00040 0.00000 -0.00034 -0.00035 1.56406 D207 -2.70926 -0.00040 0.00000 -0.00034 -0.00035 -2.70961 D208 -2.69764 0.00012 0.00000 0.00011 0.00011 -2.69753 D209 -0.49993 0.00010 0.00000 0.00010 0.00010 -0.49984 D210 1.50958 0.00010 0.00000 0.00010 0.00010 1.50968 D211 1.26013 0.00000 0.00000 0.00000 0.00000 1.26013 D212 -2.94263 -0.00002 0.00000 -0.00002 -0.00002 -2.94264 D213 -0.84972 -0.00001 0.00000 -0.00001 -0.00001 -0.84972 D214 -0.93091 0.00001 0.00000 0.00001 0.00001 -0.93090 D215 1.14952 -0.00000 0.00000 -0.00000 -0.00000 1.14952 D216 -3.04075 0.00001 0.00000 0.00001 0.00001 -3.04075 D217 -2.95306 0.00002 0.00000 0.00002 0.00002 -2.95303 D218 -0.87263 0.00000 0.00000 0.00000 0.00000 -0.87262 D219 1.22028 0.00001 0.00000 0.00001 0.00001 1.22030 D220 3.02814 0.00002 0.00000 0.00003 0.00003 3.02817 D221 -1.10025 -0.00000 0.00000 0.00000 0.00000 -1.10025 D222 0.90422 0.00002 0.00000 0.00002 0.00002 0.90424 D223 -1.01336 0.00002 0.00000 0.00002 0.00002 -1.01334 D224 1.14144 -0.00000 0.00000 -0.00000 -0.00000 1.14143 D225 -3.13728 0.00002 0.00000 0.00002 0.00002 -3.13726 D226 1.01701 0.00001 0.00000 0.00002 0.00002 1.01703 D227 -3.11138 -0.00001 0.00000 -0.00001 -0.00001 -3.11139 D228 -1.10691 0.00001 0.00000 0.00001 0.00001 -1.10690 D229 -3.02841 -0.00002 0.00000 -0.00002 -0.00002 -3.02843 D230 -0.89539 -0.00000 0.00000 -0.00000 -0.00000 -0.89539 D231 1.13214 -0.00001 0.00000 -0.00001 -0.00001 1.13213 D232 1.10103 -0.00001 0.00000 -0.00001 -0.00001 1.10102 D233 -3.04913 0.00001 0.00000 0.00001 0.00001 -3.04912 D234 -1.02160 0.00000 0.00000 0.00000 0.00000 -1.02160 D235 -0.90408 -0.00001 0.00000 -0.00001 -0.00001 -0.90408 D236 1.22895 0.00001 0.00000 0.00001 0.00001 1.22896 D237 -3.02670 0.00000 0.00000 0.00000 0.00000 -3.02670 D238 -3.06045 0.00002 0.00000 0.00002 0.00002 -3.06043 D239 -0.93415 0.00001 0.00000 0.00001 0.00001 -0.93414 D240 1.07390 0.00000 0.00000 0.00000 0.00000 1.07391 D241 1.10079 0.00002 0.00000 0.00002 0.00002 1.10081 D242 -3.05610 0.00001 0.00000 0.00001 0.00001 -3.05609 D243 -1.04805 0.00000 0.00000 0.00000 0.00000 -1.04804 D244 -0.92420 0.00000 0.00000 0.00001 0.00001 -0.92419 D245 1.20210 -0.00001 0.00000 -0.00001 -0.00001 1.20209 D246 -3.07303 -0.00001 0.00000 -0.00001 -0.00001 -3.07304 D247 3.01085 -0.00001 0.00000 -0.00002 -0.00002 3.01084 D248 -1.10755 -0.00001 0.00000 -0.00002 -0.00002 -1.10756 D249 0.96291 -0.00001 0.00000 -0.00001 -0.00001 0.96290 D250 0.88353 -0.00000 0.00000 -0.00000 -0.00000 0.88353 D251 3.04832 -0.00000 0.00000 -0.00000 -0.00000 3.04831 D252 -1.16441 0.00000 0.00000 0.00000 0.00000 -1.16441 D253 -1.11929 -0.00000 0.00000 -0.00000 -0.00000 -1.11929 D254 1.04550 -0.00000 0.00000 -0.00000 -0.00000 1.04549 D255 3.11595 0.00000 0.00000 0.00000 0.00000 3.11596 D256 1.09276 0.00001 0.00000 0.00001 0.00001 1.09277 D257 -3.10087 0.00001 0.00000 0.00001 0.00001 -3.10086 D258 -0.99917 0.00001 0.00000 0.00001 0.00001 -0.99916 D259 -1.09288 -0.00001 0.00000 -0.00001 -0.00001 -1.09288 D260 0.99668 -0.00001 0.00000 -0.00000 -0.00000 0.99668 D261 3.09839 -0.00001 0.00000 -0.00001 -0.00001 3.09838 D262 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D263 -1.05464 -0.00000 0.00000 -0.00000 -0.00000 -1.05464 D264 1.04707 -0.00000 0.00000 -0.00000 -0.00000 1.04706 D265 1.05501 0.00001 0.00000 0.00001 0.00001 1.05502 D266 -3.12977 0.00001 0.00000 0.00001 0.00001 -3.12977 D267 -1.04626 0.00000 0.00000 0.00000 0.00000 -1.04626 D268 -3.06289 -0.00000 0.00000 -0.00000 -0.00000 -3.06289 D269 -0.96449 -0.00000 0.00000 -0.00000 -0.00000 -0.96449 D270 1.11902 -0.00001 0.00000 -0.00001 -0.00001 1.11901 D271 -1.01272 -0.00000 0.00000 -0.00000 -0.00000 -1.01272 D272 1.08568 -0.00000 0.00000 -0.00000 -0.00000 1.08568 D273 -3.11399 -0.00001 0.00000 -0.00001 -0.00001 -3.11400 Item Value Threshold Converged? Maximum Force 0.750953 0.000450 NO RMS Force 0.037920 0.000300 NO Maximum Displacement 0.350836 0.001800 NO RMS Displacement 0.040820 0.001200 NO Predicted change in Energy=-2.291805D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.204734 -0.697171 0.042926 2 6 0 -5.391233 -2.192140 -0.221740 3 6 0 -4.523372 -2.644875 -1.400146 4 6 0 -3.043195 -2.313134 -1.153194 5 6 0 -2.752251 -0.804316 -0.880950 6 6 0 -3.747769 -0.322798 0.217872 7 35 0 -3.139451 -1.165557 1.851902 8 6 0 -3.152720 1.252259 0.840459 9 6 0 -2.079909 1.245493 1.353913 10 6 0 -0.987724 0.739125 0.357380 11 6 0 -1.268541 -0.637097 -0.348962 12 6 0 -0.206693 -0.966091 -1.428102 13 1 0 -0.335749 -2.001479 -1.764698 14 1 0 -0.370415 -0.341698 -2.312917 15 6 0 1.252240 -0.783460 -0.955692 16 1 0 1.928085 -0.988133 -1.797738 17 1 0 1.479763 -1.531648 -0.181896 18 6 0 1.496637 0.618362 -0.369054 19 6 0 0.480728 0.816308 0.783332 20 1 0 0.640268 -0.041864 1.459522 21 6 0 0.995098 2.057581 1.536734 22 1 0 0.682450 2.064060 2.586210 23 6 0 2.546175 1.983108 1.380153 24 6 0 2.827807 0.776962 0.430310 25 1 0 2.865725 -0.117625 1.069403 26 6 0 4.169986 0.782739 -0.359358 27 6 0 4.643702 2.167876 -0.837757 28 1 0 5.003252 2.777686 0.000320 29 1 0 5.472205 2.069937 -1.547212 30 1 0 3.852280 2.729710 -1.340361 31 6 0 5.273711 0.083443 0.469821 32 6 0 6.614650 -0.122674 -0.249841 33 6 0 7.602903 -0.959896 0.575732 34 6 0 9.009977 -1.113467 -0.035682 35 6 0 9.955902 -1.805413 0.957412 36 1 0 9.609825 -2.822446 1.184596 37 1 0 10.971556 -1.884427 0.551552 38 1 0 10.014217 -1.255293 1.904310 39 6 0 8.991858 -1.867139 -1.374518 40 1 0 8.387173 -1.353273 -2.129365 41 1 0 10.005688 -1.971640 -1.779172 42 1 0 8.580196 -2.877433 -1.247295 43 1 0 9.402882 -0.101780 -0.223557 44 1 0 7.704445 -0.500474 1.570193 45 1 0 7.177809 -1.960990 0.748338 46 1 0 6.427707 -0.608359 -1.217928 47 1 0 7.076107 0.847909 -0.476671 48 1 0 5.444042 0.654177 1.395829 49 1 0 4.897458 -0.900032 0.786614 50 1 0 4.011723 0.163009 -1.256349 51 1 0 2.930283 2.918440 0.962845 52 1 0 3.046287 1.848335 2.345387 53 1 0 0.601908 2.978149 1.087044 54 6 0 1.362437 1.690426 -1.471983 55 1 0 0.371980 1.686295 -1.935455 56 1 0 1.531836 2.701935 -1.089709 57 1 0 2.091610 1.511672 -2.270519 58 1 0 -1.157802 -1.387008 0.449480 59 1 0 -1.193287 1.554528 -0.342322 60 1 0 -2.080181 0.563558 2.214302 61 1 0 -1.804691 2.225899 1.770299 62 1 0 -3.932331 1.584962 1.532087 63 35 0 -3.180323 2.506508 -0.628280 64 6 0 -2.976457 -0.043443 -2.217391 65 1 0 -4.031427 -0.041344 -2.506608 66 1 0 -2.664259 0.990161 -2.164069 67 1 0 -2.418907 -0.517579 -3.033290 68 1 0 -2.702529 -2.896668 -0.286438 69 1 0 -2.445302 -2.648560 -2.008076 70 1 0 -4.892309 -2.162927 -2.314710 71 1 0 -4.635762 -3.728695 -1.550128 72 1 0 -5.075384 -2.747131 0.678080 73 8 0 -6.783372 -2.394000 -0.460466 74 1 0 -6.915597 -3.340366 -0.626951 75 1 0 -5.642934 -0.159927 -0.810590 76 1 0 -5.786113 -0.406308 0.924528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2292315 0.0447054 0.0419340 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4572.8669540436 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 6.88D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999961 -0.008427 -0.000167 -0.002518 Ang= -1.01 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.05293410 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0067 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 -0.002282670 -0.011706889 -0.015237469 2 6 0.000779848 0.002871190 0.006484252 3 6 0.000152861 -0.000686684 -0.002492800 4 6 0.000656320 0.005680266 0.003122065 5 6 0.005167241 -0.004609454 0.004408700 6 6 0.023465938 0.040791101 -0.047136310 7 35 -0.053149538 0.020439397 0.069809060 8 6 -0.140165255 -0.407546756 0.101079759 9 6 0.121061309 0.405877662 -0.059136387 10 6 0.019668723 -0.009402876 -0.018237748 11 6 -0.005323054 0.002843681 -0.002081272 12 6 0.000793151 -0.000660569 -0.003882896 13 1 -0.000884036 0.000008212 0.000015237 14 1 0.000418567 0.000270911 -0.000172023 15 6 -0.000335388 0.000318660 0.000190370 16 1 -0.000124580 -0.000013548 0.000010258 17 1 0.000088321 -0.000104388 0.000172588 18 6 0.000468633 -0.001713203 0.000883976 19 6 -0.012978516 0.002871746 0.003788002 20 1 0.000678624 0.001785458 -0.000390575 21 6 0.000349587 -0.000599003 -0.000102424 22 1 -0.000066463 0.000223370 0.000182322 23 6 0.000064373 -0.000072275 0.000056147 24 6 -0.000356211 0.000137788 0.000249309 25 1 0.000048752 0.000003869 -0.000047743 26 6 0.000019099 -0.000122914 -0.000068656 27 6 0.000000013 -0.000056005 -0.000032103 28 1 0.000001897 0.000016366 0.000024511 29 1 -0.000026171 0.000008778 0.000010694 30 1 -0.000007949 0.000020140 0.000009312 31 6 -0.000068297 0.000022425 0.000031880 32 6 0.000023983 0.000011282 -0.000011708 33 6 -0.000009501 -0.000002854 0.000009134 34 6 0.000013289 -0.000024676 -0.000005174 35 6 -0.000013609 0.000001992 -0.000000495 36 1 0.000000759 -0.000001164 -0.000001534 37 1 -0.000003897 0.000002364 -0.000003600 38 1 0.000002945 0.000005248 -0.000000495 39 6 0.000001006 0.000007806 -0.000001188 40 1 0.000001662 -0.000003370 -0.000002351 41 1 -0.000007134 0.000000550 -0.000001779 42 1 0.000003457 0.000006385 0.000001380 43 1 -0.000000107 -0.000000619 0.000002753 44 1 0.000000511 -0.000005715 0.000001565 45 1 -0.000002387 -0.000002799 -0.000000449 46 1 -0.000007684 -0.000021042 -0.000005629 47 1 -0.000001302 -0.000009808 -0.000007621 48 1 0.000003142 0.000010606 0.000009085 49 1 0.000005089 0.000016035 0.000005346 50 1 -0.000011702 0.000024054 -0.000016553 51 1 -0.000045512 -0.000072271 0.000042970 52 1 -0.000019299 -0.000064838 0.000057640 53 1 0.000179318 0.000107232 -0.000042254 54 6 -0.000096207 -0.000301694 0.000294150 55 1 -0.000142854 0.000210849 -0.000080453 56 1 -0.000063552 -0.000058503 0.000046423 57 1 -0.000024380 0.000164365 0.000013411 58 1 0.006677036 -0.002149375 0.000304887 59 1 0.025015295 0.009380113 0.007705005 60 1 0.003514200 0.003156025 -0.020031841 61 1 0.005657526 0.002661093 -0.000444453 62 1 -0.001552634 -0.013558206 0.001723713 63 35 -0.008182786 -0.041979058 -0.043097395 64 6 0.005095414 -0.001934914 0.008312387 65 1 -0.000100839 -0.000357329 -0.000026748 66 1 0.005793913 -0.001051563 0.006335373 67 1 -0.002279515 0.000856651 0.003630622 68 1 0.001311650 -0.001089007 0.000094501 69 1 -0.000408431 -0.000520705 -0.000427003 70 1 -0.000312378 -0.000067314 0.000055710 71 1 -0.000131309 0.000453569 -0.000478658 72 1 -0.000050883 -0.002761801 -0.001022974 73 8 0.000622964 -0.000736551 -0.002340151 74 1 -0.000043797 0.000449267 -0.000327598 75 1 0.001172649 0.001613031 -0.001745243 76 1 0.000300762 0.000740199 -0.000032742 ------------------------------------------------------------------- Cartesian Forces: Max 0.407546756 RMS 0.041800951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.416833531 RMS 0.020480606 Search for a local minimum. Step number 2 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-01 DEPred=-2.29D-01 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.0454D-01 1.1421D+00 Trust test= 8.51D-01 RLast= 3.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07409143 RMS(Int)= 0.00843726 Iteration 2 RMS(Cart)= 0.01825390 RMS(Int)= 0.00139813 Iteration 3 RMS(Cart)= 0.00017005 RMS(Int)= 0.00139508 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00139508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89058 0.00117 0.00086 0.00000 0.00142 2.89200 R2 2.86187 -0.00508 -0.00805 0.00000 -0.00782 2.85405 R3 2.07796 -0.00051 -0.00194 0.00000 -0.00194 2.07602 R4 2.06994 -0.00023 0.00008 0.00000 0.00008 2.07002 R5 2.89492 0.00428 0.00879 0.00000 0.00804 2.90296 R6 2.08509 -0.00261 -0.00355 0.00000 -0.00355 2.08154 R7 2.69628 -0.00085 -0.00227 0.00000 -0.00227 2.69401 R8 2.90426 0.00558 0.00485 0.00000 0.00472 2.90898 R9 2.07424 -0.00009 0.00010 0.00000 0.00010 2.07434 R10 2.07852 -0.00046 -0.00059 0.00000 -0.00059 2.07793 R11 2.94900 0.00170 0.00230 0.00000 0.00170 2.95070 R12 2.07683 -0.00142 -0.00194 0.00000 -0.00194 2.07490 R13 2.07079 -0.00052 -0.00106 0.00000 -0.00106 2.06973 R14 2.94599 0.02333 0.08782 0.00000 0.09155 3.03754 R15 2.99530 0.03714 0.05936 0.00000 0.05785 3.05316 R16 2.93685 0.00094 0.01105 0.00000 0.01105 2.94790 R17 3.65961 0.05855 0.13826 0.00000 0.13826 3.79787 R18 3.39231 -0.01225 0.09818 0.00000 0.10230 3.49461 R19 2.24759 0.41683 0.37557 0.00000 0.37658 2.62416 R20 2.06736 0.00351 0.01512 0.00000 0.01512 2.08247 R21 3.65020 0.04343 0.11945 0.00000 0.11945 3.76965 R22 2.95327 0.01882 0.09810 0.00000 0.09520 3.04847 R23 2.07466 -0.00978 -0.02134 0.00000 -0.02134 2.05332 R24 2.07897 0.00058 0.00401 0.00000 0.00401 2.08298 R25 2.97100 0.01991 0.06832 0.00000 0.06329 3.03429 R26 2.89304 -0.00709 -0.00917 0.00000 -0.00937 2.88367 R27 2.06726 -0.00146 -0.02025 0.00000 -0.02025 2.04701 R28 2.92774 0.00018 -0.00130 0.00000 -0.00116 2.92657 R29 2.08054 -0.00468 -0.00732 0.00000 -0.00732 2.07321 R30 2.07180 -0.00009 -0.00056 0.00000 -0.00056 2.07124 R31 2.06972 0.00009 0.00007 0.00000 0.00007 2.06979 R32 2.91839 0.00293 0.00503 0.00000 0.00530 2.92369 R33 2.07672 -0.00012 -0.00023 0.00000 -0.00023 2.07649 R34 2.07897 -0.00002 -0.00004 0.00000 -0.00004 2.07892 R35 2.90857 -0.00089 0.00396 0.00000 0.00480 2.91336 R36 2.92709 -0.00125 -0.00340 0.00000 -0.00372 2.92337 R37 2.94952 0.00048 0.00057 0.00000 0.00057 2.95008 R38 2.91764 -0.00033 -0.00029 0.00000 -0.00029 2.91736 R39 2.08654 0.00065 0.00152 0.00000 0.00152 2.08806 R40 2.91101 -0.00064 -0.00101 0.00000 -0.00104 2.90996 R41 2.06939 0.00013 0.00041 0.00000 0.00041 2.06980 R42 2.94937 -0.00029 0.00037 0.00000 0.00044 2.94981 R43 2.07377 -0.00003 0.00012 0.00000 0.00012 2.07388 R44 2.94961 0.00022 0.00119 0.00000 0.00127 2.95088 R45 2.06710 -0.00005 -0.00006 0.00000 -0.00006 2.06703 R46 2.07005 -0.00006 -0.00008 0.00000 -0.00008 2.06997 R47 2.07884 -0.00005 -0.00013 0.00000 -0.00013 2.07871 R48 2.94279 -0.00011 -0.00010 0.00000 -0.00010 2.94269 R49 2.91035 -0.00002 -0.00002 0.00000 -0.00002 2.91033 R50 2.92435 0.00001 0.00001 0.00000 0.00001 2.92436 R51 2.08188 -0.00003 -0.00003 0.00000 -0.00003 2.08185 R52 2.07312 -0.00001 -0.00002 0.00000 -0.00002 2.07311 R53 2.06952 -0.00002 -0.00003 0.00000 -0.00003 2.06948 R54 2.06544 -0.00002 -0.00004 0.00000 -0.00004 2.06540 R55 2.90214 -0.00002 -0.00002 0.00000 -0.00002 2.90212 R56 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 R57 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 R58 2.90253 -0.00002 -0.00003 0.00000 -0.00003 2.90250 R59 2.07701 0.00000 0.00001 0.00000 0.00001 2.07701 R60 2.07563 0.00001 0.00001 0.00000 0.00001 2.07564 R61 2.91365 -0.00000 -0.00000 0.00000 -0.00000 2.91365 R62 2.07898 -0.00000 -0.00000 0.00000 -0.00000 2.07898 R63 2.08100 0.00000 0.00000 0.00000 0.00000 2.08101 R64 2.90293 0.00001 0.00001 0.00000 0.00001 2.90294 R65 2.90356 -0.00001 -0.00001 0.00000 -0.00001 2.90355 R66 2.08143 -0.00000 -0.00000 0.00000 -0.00000 2.08143 R67 2.07503 -0.00000 -0.00000 0.00000 -0.00000 2.07503 R68 2.07226 -0.00000 -0.00000 0.00000 -0.00000 2.07226 R69 2.07237 0.00000 0.00000 0.00000 0.00000 2.07238 R70 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 R71 2.07226 -0.00001 -0.00001 0.00000 -0.00001 2.07225 R72 2.07556 -0.00000 -0.00000 0.00000 -0.00000 2.07556 R73 2.06649 -0.00018 -0.00015 0.00000 -0.00015 2.06634 R74 2.06835 -0.00005 -0.00012 0.00000 -0.00012 2.06823 R75 2.07122 -0.00001 -0.00003 0.00000 -0.00003 2.07119 R76 2.06717 0.00036 0.00080 0.00000 0.00080 2.06797 R77 2.04287 -0.00517 -0.05310 0.00000 -0.05310 1.98977 R78 2.07126 -0.00027 0.00261 0.00000 0.00261 2.07388 R79 1.83295 -0.00033 -0.00066 0.00000 -0.00066 1.83229 A1 1.95939 -0.00635 -0.00579 0.00000 -0.00531 1.95408 A2 1.86985 0.00371 0.00999 0.00000 0.01055 1.88039 A3 1.91141 0.00186 -0.00293 0.00000 -0.00381 1.90760 A4 1.93079 -0.00277 -0.01079 0.00000 -0.01105 1.91975 A5 1.93051 0.00444 0.00998 0.00000 0.01002 1.94053 A6 1.85821 -0.00061 -0.00026 0.00000 -0.00016 1.85805 A7 1.93143 0.00290 0.02291 0.00000 0.02388 1.95530 A8 1.89187 0.00039 -0.00561 0.00000 -0.00579 1.88609 A9 1.86104 -0.00408 -0.01319 0.00000 -0.01368 1.84736 A10 1.89283 -0.00245 -0.01240 0.00000 -0.01271 1.88013 A11 1.96301 0.00245 0.00367 0.00000 0.00361 1.96662 A12 1.92259 0.00079 0.00463 0.00000 0.00472 1.92732 A13 1.93716 0.00340 -0.00735 0.00000 -0.00712 1.93004 A14 1.89732 -0.00002 0.01317 0.00000 0.01294 1.91026 A15 1.91582 -0.00228 -0.00910 0.00000 -0.00901 1.90680 A16 1.94210 0.00000 0.00229 0.00000 0.00222 1.94431 A17 1.91030 -0.00193 0.00190 0.00000 0.00171 1.91201 A18 1.85948 0.00066 -0.00075 0.00000 -0.00066 1.85882 A19 2.00016 0.00049 0.00271 0.00000 0.00133 2.00149 A20 1.88668 -0.00180 -0.01231 0.00000 -0.01128 1.87540 A21 1.91140 0.00141 0.01042 0.00000 0.01026 1.92167 A22 1.89440 0.00160 0.01029 0.00000 0.01053 1.90492 A23 1.90745 -0.00171 -0.01168 0.00000 -0.01105 1.89639 A24 1.85836 -0.00001 0.00042 0.00000 0.00028 1.85864 A25 1.87816 -0.00929 -0.01866 0.00000 -0.01676 1.86140 A26 1.91248 -0.00233 0.03593 0.00000 0.03613 1.94861 A27 1.87176 -0.00278 -0.07820 0.00000 -0.07681 1.79495 A28 1.90562 0.01517 -0.03660 0.00000 -0.03599 1.86963 A29 1.94204 0.00341 0.08872 0.00000 0.08818 2.03023 A30 1.95197 -0.00492 0.00714 0.00000 0.00522 1.95719 A31 2.04494 0.01333 0.01034 0.00000 0.00738 2.05232 A32 1.86721 -0.03328 -0.08684 0.00000 -0.08111 1.78610 A33 2.18445 -0.03977 -0.09990 0.00000 -0.10154 2.08291 A34 1.83353 -0.00264 -0.02101 0.00000 -0.03099 1.80254 A35 1.87946 0.01637 0.08001 0.00000 0.08586 1.96532 A36 1.55586 0.05629 0.14104 0.00000 0.13658 1.69244 A37 2.03055 -0.05465 -0.13153 0.00000 -0.12645 1.90410 A38 1.82334 0.01095 0.01918 0.00000 0.02104 1.84439 A39 1.87683 0.02635 0.12614 0.00000 0.12863 2.00545 A40 1.95152 0.03532 0.08178 0.00000 0.08003 2.03156 A41 1.92286 0.01289 0.02446 0.00000 0.03101 1.95388 A42 1.84736 -0.03003 -0.12654 0.00000 -0.12730 1.72007 A43 1.93579 -0.02056 0.05030 0.00000 0.05241 1.98820 A44 1.91945 0.00741 0.01804 0.00000 0.01672 1.93617 A45 1.96489 0.01174 -0.02093 0.00000 -0.02173 1.94316 A46 1.87407 -0.00119 -0.07394 0.00000 -0.07336 1.80071 A47 1.93399 0.01067 0.02896 0.00000 0.02640 1.96038 A48 1.83070 -0.00762 -0.00868 0.00000 -0.00785 1.82286 A49 2.03228 -0.00469 -0.02766 0.00000 -0.02960 2.00268 A50 2.06757 -0.01381 -0.00988 0.00000 -0.00958 2.05799 A51 1.60582 0.02110 0.05188 0.00000 0.05297 1.65880 A52 1.91820 0.01112 0.01111 0.00000 0.01187 1.93008 A53 1.90874 -0.00635 0.00479 0.00000 0.00412 1.91285 A54 1.89718 -0.00693 -0.02370 0.00000 -0.02351 1.87368 A55 1.99362 0.03560 0.06181 0.00000 0.05773 2.05135 A56 1.96641 -0.01959 -0.02411 0.00000 -0.02233 1.94408 A57 1.83972 -0.00208 -0.01214 0.00000 -0.01020 1.82953 A58 1.95670 -0.01199 -0.01847 0.00000 -0.01785 1.93885 A59 1.82601 -0.00774 -0.02249 0.00000 -0.02098 1.80503 A60 1.86666 0.00564 0.01283 0.00000 0.01149 1.87815 A61 1.91104 -0.00131 0.00015 0.00000 -0.00005 1.91098 A62 1.91686 -0.00093 -0.00275 0.00000 -0.00261 1.91425 A63 1.99247 0.00342 0.00304 0.00000 0.00314 1.99562 A64 1.84707 0.00069 0.00059 0.00000 0.00061 1.84767 A65 1.89315 -0.00243 -0.00358 0.00000 -0.00292 1.89023 A66 1.89750 0.00036 0.00238 0.00000 0.00167 1.89917 A67 1.90135 -0.00185 -0.00585 0.00000 -0.00563 1.89572 A68 1.90721 -0.00084 -0.00373 0.00000 -0.00328 1.90393 A69 1.95444 0.00424 0.01555 0.00000 0.01446 1.96890 A70 1.85989 0.00062 0.00203 0.00000 0.00183 1.86172 A71 1.94337 -0.00089 -0.00141 0.00000 -0.00123 1.94214 A72 1.89493 -0.00146 -0.00731 0.00000 -0.00682 1.88810 A73 1.87110 0.00067 -0.00010 0.00000 -0.00027 1.87083 A74 2.00774 0.00058 -0.00210 0.00000 -0.00191 2.00583 A75 1.92446 -0.00120 0.00208 0.00000 0.00201 1.92647 A76 1.73692 -0.00113 -0.00191 0.00000 -0.00196 1.73495 A77 1.96679 0.00033 0.00021 0.00000 0.00034 1.96712 A78 1.94919 0.00082 0.00137 0.00000 0.00133 1.95052 A79 1.99947 -0.00525 -0.00835 0.00000 -0.00861 1.99086 A80 1.84398 0.00130 0.00496 0.00000 0.00476 1.84874 A81 2.09092 0.00275 0.00234 0.00000 0.00269 2.09361 A82 1.83540 0.00132 -0.00133 0.00000 -0.00155 1.83385 A83 1.82125 0.00130 0.00397 0.00000 0.00422 1.82546 A84 1.85305 -0.00133 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-0.00001 -0.00001 0.00000 -0.00001 -0.84973 D214 -0.93090 0.00002 0.00003 0.00000 0.00003 -0.93087 D215 1.14952 0.00001 -0.00001 0.00000 -0.00001 1.14951 D216 -3.04075 0.00002 0.00001 0.00000 0.00001 -3.04074 D217 -2.95303 0.00001 0.00005 0.00000 0.00005 -2.95299 D218 -0.87262 -0.00000 0.00001 0.00000 0.00001 -0.87261 D219 1.22030 0.00001 0.00003 0.00000 0.00003 1.22033 D220 3.02817 0.00005 0.00005 0.00000 0.00005 3.02822 D221 -1.10025 0.00002 0.00000 0.00000 0.00000 -1.10025 D222 0.90424 0.00004 0.00004 0.00000 0.00004 0.90428 D223 -1.01334 0.00001 0.00005 0.00000 0.00005 -1.01329 D224 1.14143 -0.00002 -0.00000 0.00000 -0.00000 1.14143 D225 -3.13726 -0.00000 0.00003 0.00000 0.00003 -3.13723 D226 1.01703 0.00002 0.00003 0.00000 0.00003 1.01706 D227 -3.11139 -0.00001 -0.00002 0.00000 -0.00002 -3.11140 D228 -1.10690 0.00001 0.00002 0.00000 0.00002 -1.10688 D229 -3.02843 -0.00003 -0.00004 0.00000 -0.00004 -3.02847 D230 -0.89539 -0.00001 -0.00001 0.00000 -0.00001 -0.89539 D231 1.13213 -0.00001 -0.00002 0.00000 -0.00002 1.13211 D232 1.10102 -0.00001 -0.00001 0.00000 -0.00001 1.10101 D233 -3.04912 0.00001 0.00002 0.00000 0.00002 -3.04910 D234 -1.02160 0.00000 0.00000 0.00000 0.00000 -1.02160 D235 -0.90408 -0.00001 -0.00001 0.00000 -0.00001 -0.90410 D236 1.22896 0.00001 0.00002 0.00000 0.00002 1.22898 D237 -3.02670 0.00001 0.00000 0.00000 0.00000 -3.02670 D238 -3.06043 0.00003 0.00004 0.00000 0.00004 -3.06039 D239 -0.93414 0.00001 0.00002 0.00000 0.00002 -0.93413 D240 1.07391 0.00001 0.00001 0.00000 0.00001 1.07391 D241 1.10081 0.00002 0.00004 0.00000 0.00004 1.10085 D242 -3.05609 0.00001 0.00002 0.00000 0.00002 -3.05608 D243 -1.04804 0.00000 0.00001 0.00000 0.00001 -1.04803 D244 -0.92419 0.00001 0.00001 0.00000 0.00001 -0.92418 D245 1.20209 -0.00001 -0.00001 0.00000 -0.00001 1.20208 D246 -3.07304 -0.00001 -0.00002 0.00000 -0.00002 -3.07306 D247 3.01084 -0.00002 -0.00003 0.00000 -0.00003 3.01081 D248 -1.10756 -0.00001 -0.00003 0.00000 -0.00003 -1.10759 D249 0.96290 -0.00001 -0.00002 0.00000 -0.00002 0.96288 D250 0.88353 -0.00000 -0.00001 0.00000 -0.00001 0.88352 D251 3.04831 -0.00000 -0.00000 0.00000 -0.00000 3.04831 D252 -1.16441 0.00000 0.00001 0.00000 0.00001 -1.16440 D253 -1.11929 -0.00000 -0.00001 0.00000 -0.00001 -1.11930 D254 1.04549 -0.00000 -0.00001 0.00000 -0.00001 1.04549 D255 3.11596 0.00000 0.00001 0.00000 0.00001 3.11596 D256 1.09277 0.00001 0.00002 0.00000 0.00002 1.09278 D257 -3.10086 0.00001 0.00002 0.00000 0.00002 -3.10084 D258 -0.99916 0.00001 0.00001 0.00000 0.00001 -0.99915 D259 -1.09288 -0.00001 -0.00001 0.00000 -0.00001 -1.09289 D260 0.99668 -0.00000 -0.00001 0.00000 -0.00001 0.99667 D261 3.09838 -0.00001 -0.00001 0.00000 -0.00001 3.09837 D262 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D263 -1.05464 -0.00000 -0.00000 0.00000 -0.00000 -1.05464 D264 1.04706 -0.00000 -0.00001 0.00000 -0.00001 1.04706 D265 1.05502 0.00001 0.00001 0.00000 0.00001 1.05504 D266 -3.12977 0.00001 0.00001 0.00000 0.00001 -3.12975 D267 -1.04626 0.00000 0.00000 0.00000 0.00000 -1.04626 D268 -3.06289 -0.00000 -0.00001 0.00000 -0.00001 -3.06289 D269 -0.96449 -0.00000 -0.00001 0.00000 -0.00001 -0.96450 D270 1.11901 -0.00001 -0.00002 0.00000 -0.00002 1.11900 D271 -1.01272 -0.00000 -0.00000 0.00000 -0.00000 -1.01272 D272 1.08568 -0.00000 -0.00000 0.00000 -0.00000 1.08568 D273 -3.11400 -0.00001 -0.00001 0.00000 -0.00001 -3.11401 Item Value Threshold Converged? Maximum Force 0.416834 0.000450 NO RMS Force 0.020481 0.000300 NO Maximum Displacement 0.823659 0.001800 NO RMS Displacement 0.080779 0.001200 NO Predicted change in Energy=-1.754140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.170439 -0.785591 0.039706 2 6 0 -5.320672 -2.284856 -0.228050 3 6 0 -4.454329 -2.749001 -1.408672 4 6 0 -2.975149 -2.399370 -1.164882 5 6 0 -2.692542 -0.879919 -0.942371 6 6 0 -3.722909 -0.380165 0.185596 7 35 0 -3.152613 -1.404301 1.818073 8 6 0 -3.314208 1.306375 0.824604 9 6 0 -2.030279 1.293014 1.353460 10 6 0 -0.901037 0.791306 0.316417 11 6 0 -1.202533 -0.628307 -0.370599 12 6 0 -0.125714 -0.975468 -1.428112 13 1 0 -0.237323 -2.022113 -1.733733 14 1 0 -0.291480 -0.380191 -2.332448 15 6 0 1.330027 -0.761577 -0.949844 16 1 0 2.009650 -0.984436 -1.784036 17 1 0 1.557762 -1.487075 -0.154827 18 6 0 1.574009 0.655028 -0.392617 19 6 0 0.558588 0.876787 0.753198 20 1 0 0.717797 0.030804 1.445934 21 6 0 1.069422 2.130510 1.487008 22 1 0 0.752723 2.155898 2.535206 23 6 0 2.620987 2.051255 1.335353 24 6 0 2.903304 0.827327 0.407617 25 1 0 2.937992 -0.054805 1.063858 26 6 0 4.247155 0.815954 -0.379034 27 6 0 4.724304 2.191001 -0.882440 28 1 0 5.083078 2.815864 -0.055200 29 1 0 5.554182 2.078255 -1.588050 30 1 0 3.934992 2.744593 -1.397306 31 6 0 5.347874 0.130611 0.465653 32 6 0 6.689950 -0.091137 -0.247182 33 6 0 7.675083 -0.914203 0.596132 34 6 0 9.083215 -1.081496 -0.009210 35 6 0 10.025849 -1.756066 0.998866 36 1 0 9.677630 -2.768082 1.244429 37 1 0 11.042260 -1.844325 0.596829 38 1 0 10.082991 -1.188270 1.935346 39 6 0 9.066822 -1.860261 -1.333622 40 1 0 8.464618 -1.359788 -2.099373 41 1 0 10.081368 -1.973952 -1.733966 42 1 0 8.653273 -2.867335 -1.188279 43 1 0 9.478155 -0.074154 -0.215273 44 1 0 7.775249 -0.436259 1.581964 45 1 0 7.247994 -1.911187 0.786670 46 1 0 6.504217 -0.594655 -1.206354 47 1 0 7.153441 0.874284 -0.491277 48 1 0 5.517201 0.718415 1.381107 49 1 0 4.969332 -0.846107 0.800140 50 1 0 4.089812 0.179669 -1.264501 51 1 0 3.007320 2.978553 0.902545 52 1 0 3.118554 1.932863 2.303997 53 1 0 0.679141 3.043620 1.019773 54 6 0 1.442665 1.704905 -1.516815 55 1 0 0.453022 1.692595 -1.981692 56 1 0 1.612229 2.723621 -1.154442 57 1 0 2.173122 1.509589 -2.310262 58 1 0 -1.095853 -1.339801 0.457662 59 1 0 -1.070754 1.585319 -0.400614 60 1 0 -1.953409 0.578190 2.168171 61 1 0 -1.775766 2.262039 1.813027 62 1 0 -4.128111 1.566399 1.520556 63 35 0 -3.563811 2.785961 -0.489857 64 6 0 -2.883933 -0.279047 -2.369189 65 1 0 -3.927561 -0.337017 -2.693256 66 1 0 -2.593487 0.727181 -2.477947 67 1 0 -2.288757 -0.857531 -3.087183 68 1 0 -2.645675 -2.960220 -0.280309 69 1 0 -2.362361 -2.750799 -2.001882 70 1 0 -4.825930 -2.293869 -2.335870 71 1 0 -4.560099 -3.836702 -1.530417 72 1 0 -4.983318 -2.827550 0.669158 73 8 0 -6.712149 -2.503493 -0.447951 74 1 0 -6.833707 -3.452281 -0.606566 75 1 0 -5.628164 -0.247781 -0.801800 76 1 0 -5.748396 -0.517289 0.930717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2101887 0.0436054 0.0402436 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4458.9651814832 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 6.95D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.006862 -0.000140 -0.005916 Ang= -1.04 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.17115073 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0069 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 0.003787498 -0.013207929 -0.009715648 2 6 0.000128671 -0.001146482 0.006415592 3 6 -0.000727267 -0.000822306 -0.005633765 4 6 -0.001918594 0.013215425 0.005291024 5 6 -0.005832240 0.002480870 -0.009892590 6 6 0.020519161 0.027556766 -0.044507939 7 35 -0.023504626 0.011391299 0.012893619 8 6 -0.036287780 -0.094587827 0.064890666 9 6 0.045663391 0.102327747 -0.002171710 10 6 -0.009432519 -0.037586913 -0.012739998 11 6 -0.004662746 0.000454286 -0.004963868 12 6 0.000209200 0.001595292 -0.005253987 13 1 -0.000561736 -0.000016609 0.000536523 14 1 0.000663947 0.000615389 -0.000584082 15 6 -0.000280474 0.000339767 0.000412807 16 1 -0.000016093 0.000398062 -0.000116293 17 1 0.000395816 -0.000201075 0.000515986 18 6 0.001102359 -0.002515003 0.001736014 19 6 -0.014536421 0.004379769 0.006350344 20 1 0.000512922 0.001085583 -0.000609431 21 6 0.000589210 -0.000876402 -0.000750204 22 1 0.000228526 0.000077192 0.000386267 23 6 0.000172021 -0.000208796 0.000289134 24 6 -0.000240881 0.000177757 0.000181803 25 1 0.000124586 0.000011825 0.000034451 26 6 0.000033492 -0.000052510 -0.000112551 27 6 -0.000040336 -0.000057064 -0.000033243 28 1 -0.000004803 0.000014117 0.000020634 29 1 -0.000030131 0.000006625 0.000010617 30 1 -0.000013556 -0.000012766 0.000000335 31 6 -0.000085086 0.000031795 0.000032939 32 6 0.000033540 0.000008459 -0.000017236 33 6 -0.000015862 0.000006327 0.000017032 34 6 0.000019679 -0.000018872 -0.000010471 35 6 -0.000017349 0.000003295 -0.000002473 36 1 0.000001218 -0.000000984 -0.000002156 37 1 -0.000004921 -0.000001481 -0.000004294 38 1 0.000005015 0.000003075 0.000001219 39 6 -0.000006131 0.000004692 0.000003053 40 1 0.000007915 -0.000000160 -0.000001113 41 1 -0.000006976 -0.000001480 -0.000002579 42 1 0.000003175 0.000006303 -0.000000588 43 1 0.000000254 0.000000224 0.000003327 44 1 0.000001401 -0.000006258 0.000003240 45 1 -0.000002626 -0.000003040 -0.000002337 46 1 -0.000007796 -0.000018800 -0.000002966 47 1 -0.000007201 -0.000009519 -0.000002164 48 1 0.000007252 -0.000001568 0.000005433 49 1 0.000008629 0.000012061 0.000005252 50 1 -0.000032665 0.000018486 -0.000018652 51 1 -0.000030149 -0.000119650 0.000052766 52 1 0.000000387 -0.000067893 0.000104167 53 1 0.000047169 0.000075395 0.000148297 54 6 0.000273549 -0.000192084 0.000482768 55 1 -0.000091738 0.000134147 0.000162962 56 1 -0.000046763 -0.000027154 -0.000039601 57 1 -0.000057924 0.000175713 0.000006043 58 1 0.005412022 -0.000873615 0.001690318 59 1 0.019490536 -0.007240994 0.000290064 60 1 -0.010596497 -0.001008212 -0.004478210 61 1 0.008551220 -0.002271250 0.001341188 62 1 0.005441647 0.006557385 0.007765798 63 35 0.005690937 -0.005616253 0.005552793 64 6 -0.012596222 -0.000836111 0.014504506 65 1 -0.000569331 0.000455125 0.000542879 66 1 0.004126757 0.001926712 -0.030539347 67 1 -0.003462855 -0.000135811 0.000133385 68 1 0.002422164 -0.000856543 0.000212139 69 1 -0.000739093 -0.000747479 0.000685498 70 1 -0.001330346 -0.000078781 0.000098516 71 1 0.000420719 0.000923058 -0.000492775 72 1 -0.001050070 -0.004370290 -0.000138501 73 8 0.000825066 -0.001765770 0.000162390 74 1 -0.000529516 -0.000032467 0.000211865 75 1 0.001544511 -0.000192969 -0.001103126 76 1 0.000911762 0.001317148 -0.000241758 ------------------------------------------------------------------- Cartesian Forces: Max 0.102327747 RMS 0.012576424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079159396 RMS 0.005972677 Search for a local minimum. Step number 3 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00236 0.00270 0.00283 0.00288 0.00290 Eigenvalues --- 0.00293 0.00412 0.00445 0.00460 0.00526 Eigenvalues --- 0.00559 0.00642 0.01088 0.01294 0.01329 Eigenvalues --- 0.01555 0.01754 0.02000 0.02122 0.02505 Eigenvalues --- 0.02803 0.03008 0.03108 0.03162 0.03166 Eigenvalues --- 0.03185 0.03312 0.03395 0.03471 0.03488 Eigenvalues --- 0.03583 0.03651 0.03743 0.04139 0.04220 Eigenvalues --- 0.04278 0.04474 0.04538 0.04628 0.04648 Eigenvalues --- 0.04691 0.04693 0.04715 0.04763 0.04774 Eigenvalues --- 0.04808 0.04879 0.04929 0.04946 0.05019 Eigenvalues --- 0.05071 0.05087 0.05111 0.05214 0.05229 Eigenvalues --- 0.05244 0.05256 0.05339 0.05354 0.05399 Eigenvalues --- 0.05406 0.05441 0.05465 0.05490 0.05516 Eigenvalues --- 0.05526 0.05540 0.05723 0.05751 0.05801 Eigenvalues --- 0.05925 0.06340 0.06485 0.06749 0.06813 Eigenvalues --- 0.06937 0.07207 0.07236 0.07252 0.07313 Eigenvalues --- 0.07979 0.08076 0.08135 0.08279 0.08291 Eigenvalues --- 0.08319 0.08575 0.08620 0.08754 0.08793 Eigenvalues --- 0.08971 0.09261 0.09679 0.10094 0.10635 Eigenvalues --- 0.10936 0.11394 0.11534 0.12008 0.12180 Eigenvalues --- 0.12516 0.12544 0.12881 0.13189 0.14148 Eigenvalues --- 0.14270 0.14801 0.15272 0.15751 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16091 Eigenvalues --- 0.16512 0.16670 0.16784 0.17066 0.17172 Eigenvalues --- 0.17721 0.17828 0.18225 0.18555 0.18733 Eigenvalues --- 0.19346 0.19356 0.21393 0.21890 0.21943 Eigenvalues --- 0.21950 0.22018 0.23706 0.24287 0.24810 Eigenvalues --- 0.25519 0.25793 0.26101 0.26603 0.26988 Eigenvalues --- 0.27041 0.27407 0.27559 0.27832 0.27865 Eigenvalues --- 0.27951 0.28132 0.28165 0.28357 0.28510 Eigenvalues --- 0.28582 0.28760 0.28831 0.28862 0.28873 Eigenvalues --- 0.28880 0.28899 0.30072 0.30617 0.33206 Eigenvalues --- 0.33271 0.33343 0.33363 0.33496 0.33523 Eigenvalues --- 0.33548 0.33570 0.33665 0.33665 0.33669 Eigenvalues --- 0.33670 0.33675 0.33725 0.33734 0.33781 Eigenvalues --- 0.33782 0.33791 0.33816 0.33863 0.33867 Eigenvalues --- 0.33897 0.33947 0.33976 0.34010 0.34055 Eigenvalues --- 0.34061 0.34061 0.34072 0.34117 0.34123 Eigenvalues --- 0.34191 0.34199 0.34202 0.34215 0.34217 Eigenvalues --- 0.34224 0.34245 0.34292 0.34368 0.34390 Eigenvalues --- 0.34402 0.34469 0.34724 0.35444 0.41366 Eigenvalues --- 0.53351 0.77710 RFO step: Lambda=-6.73218924D-02 EMin= 2.29999973D-03 Quartic linear search produced a step of 0.09595. Iteration 1 RMS(Cart)= 0.08181378 RMS(Int)= 0.00339447 Iteration 2 RMS(Cart)= 0.00799678 RMS(Int)= 0.00058809 Iteration 3 RMS(Cart)= 0.00002447 RMS(Int)= 0.00058801 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00058801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89200 0.00152 0.00014 0.00772 0.00780 2.89979 R2 2.85405 0.00372 -0.00075 0.01213 0.01182 2.86587 R3 2.07602 0.00101 -0.00019 0.00255 0.00236 2.07838 R4 2.07002 -0.00069 0.00001 -0.00177 -0.00176 2.06826 R5 2.90296 -0.00423 0.00077 -0.00663 -0.00722 2.89574 R6 2.08154 -0.00328 -0.00034 -0.00897 -0.00931 2.07222 R7 2.69401 0.00138 -0.00022 0.00295 0.00274 2.69675 R8 2.90898 0.00435 0.00045 0.01101 0.01107 2.92005 R9 2.07434 -0.00052 0.00001 -0.00137 -0.00136 2.07298 R10 2.07793 -0.00046 -0.00006 -0.00123 -0.00129 2.07664 R11 2.95070 0.00492 0.00016 0.01268 0.01283 2.96353 R12 2.07490 -0.00167 -0.00019 -0.00451 -0.00469 2.07020 R13 2.06973 -0.00043 -0.00010 -0.00122 -0.00132 2.06841 R14 3.03754 -0.01275 0.00878 -0.03749 -0.02569 3.01185 R15 3.05316 -0.00827 0.00555 -0.04319 -0.03746 3.01570 R16 2.94790 -0.00526 0.00106 -0.01518 -0.01412 2.93379 R17 3.79787 0.02426 0.01327 0.10957 0.12283 3.92070 R18 3.49461 -0.05944 0.00981 -0.26377 -0.25363 3.24098 R19 2.62416 0.07916 0.03613 0.08132 0.11735 2.74151 R20 2.08247 -0.00824 0.00145 -0.02001 -0.01856 2.06391 R21 3.76965 0.00273 0.01146 0.01743 0.02889 3.79855 R22 3.04847 -0.01993 0.00913 -0.04695 -0.03947 3.00900 R23 2.05332 0.00267 -0.00205 0.00605 0.00400 2.05732 R24 2.08298 -0.00306 0.00038 -0.00775 -0.00737 2.07561 R25 3.03429 -0.01502 0.00607 -0.04962 -0.04338 2.99090 R26 2.88367 -0.00361 -0.00090 -0.00906 -0.00977 2.87390 R27 2.04701 0.01287 -0.00194 0.03178 0.02984 2.07685 R28 2.92657 -0.00002 -0.00011 -0.00187 -0.00197 2.92460 R29 2.07321 -0.00256 -0.00070 -0.00710 -0.00780 2.06541 R30 2.07124 0.00047 -0.00005 0.00119 0.00113 2.07237 R31 2.06979 0.00013 0.00001 0.00034 0.00035 2.07014 R32 2.92369 -0.00136 0.00051 -0.00580 -0.00552 2.91817 R33 2.07649 -0.00004 -0.00002 -0.00012 -0.00014 2.07635 R34 2.07892 -0.00005 -0.00000 -0.00014 -0.00014 2.07878 R35 2.91336 -0.00286 0.00046 -0.00759 -0.00778 2.90558 R36 2.92337 0.00132 -0.00036 0.00515 0.00499 2.92836 R37 2.95008 0.00006 0.00005 -0.00069 -0.00062 2.94946 R38 2.91736 -0.00036 -0.00003 -0.00108 -0.00111 2.91625 R39 2.08806 0.00011 0.00015 0.00040 0.00055 2.08861 R40 2.90996 -0.00060 -0.00010 -0.00184 -0.00190 2.90806 R41 2.06980 -0.00023 0.00004 -0.00057 -0.00053 2.06927 R42 2.94981 -0.00039 0.00004 -0.00037 -0.00043 2.94938 R43 2.07388 -0.00015 0.00001 -0.00038 -0.00037 2.07351 R44 2.95088 -0.00027 0.00012 -0.00047 -0.00045 2.95042 R45 2.06703 -0.00004 -0.00001 -0.00011 -0.00012 2.06692 R46 2.06997 -0.00007 -0.00001 -0.00019 -0.00020 2.06977 R47 2.07871 -0.00003 -0.00001 -0.00008 -0.00009 2.07862 R48 2.94269 -0.00016 -0.00001 -0.00051 -0.00052 2.94217 R49 2.91033 -0.00003 -0.00000 -0.00010 -0.00010 2.91022 R50 2.92436 0.00001 0.00000 0.00004 0.00004 2.92440 R51 2.08185 -0.00004 -0.00000 -0.00010 -0.00011 2.08174 R52 2.07311 -0.00000 -0.00000 -0.00001 -0.00001 2.07309 R53 2.06948 -0.00003 -0.00000 -0.00007 -0.00008 2.06941 R54 2.06540 0.00001 -0.00000 0.00003 0.00003 2.06543 R55 2.90212 -0.00001 -0.00000 -0.00003 -0.00003 2.90208 R56 2.08062 -0.00001 0.00000 -0.00002 -0.00002 2.08060 R57 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 R58 2.90250 -0.00001 -0.00000 -0.00003 -0.00003 2.90247 R59 2.07701 0.00001 0.00000 0.00001 0.00002 2.07703 R60 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 R61 2.91365 -0.00000 -0.00000 -0.00000 -0.00000 2.91365 R62 2.07898 -0.00001 -0.00000 -0.00002 -0.00002 2.07896 R63 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08100 R64 2.90294 0.00000 0.00000 0.00001 0.00001 2.90295 R65 2.90355 -0.00001 -0.00000 -0.00002 -0.00002 2.90353 R66 2.08143 -0.00000 -0.00000 -0.00001 -0.00001 2.08142 R67 2.07503 -0.00000 -0.00000 -0.00001 -0.00001 2.07502 R68 2.07226 -0.00001 -0.00000 -0.00001 -0.00001 2.07225 R69 2.07238 -0.00000 0.00000 -0.00001 -0.00000 2.07237 R70 2.06966 0.00000 0.00000 0.00000 0.00001 2.06966 R71 2.07225 -0.00001 -0.00000 -0.00002 -0.00002 2.07223 R72 2.07556 -0.00000 -0.00000 -0.00001 -0.00001 2.07555 R73 2.06634 -0.00007 -0.00001 -0.00017 -0.00019 2.06615 R74 2.06823 0.00004 -0.00001 0.00010 0.00009 2.06832 R75 2.07119 -0.00004 -0.00000 -0.00012 -0.00012 2.07107 R76 2.06797 -0.00006 0.00008 -0.00011 -0.00003 2.06794 R77 1.98977 0.03033 -0.00509 0.07348 0.06839 2.05816 R78 2.07388 -0.00282 0.00025 -0.00706 -0.00681 2.06707 R79 1.83229 0.00021 -0.00006 0.00032 0.00026 1.83255 A1 1.95408 -0.00027 -0.00051 0.00106 0.00124 1.95532 A2 1.88039 0.00123 0.00101 -0.00036 0.00115 1.88155 A3 1.90760 0.00011 -0.00037 0.00771 0.00638 1.91398 A4 1.91975 -0.00234 -0.00106 -0.01181 -0.01312 1.90662 A5 1.94053 0.00080 0.00096 -0.00096 -0.00015 1.94038 A6 1.85805 0.00052 -0.00002 0.00459 0.00465 1.86271 A7 1.95530 -0.00686 0.00229 -0.02363 -0.02085 1.93445 A8 1.88609 0.00165 -0.00056 0.00362 0.00287 1.88896 A9 1.84736 0.00274 -0.00131 0.00883 0.00743 1.85479 A10 1.88013 0.00201 -0.00122 0.01371 0.01234 1.89247 A11 1.96662 0.00206 0.00035 0.00115 0.00138 1.96800 A12 1.92732 -0.00168 0.00045 -0.00402 -0.00352 1.92379 A13 1.93004 0.00845 -0.00068 0.03713 0.03666 1.96670 A14 1.91026 -0.00448 0.00124 -0.02405 -0.02277 1.88749 A15 1.90680 -0.00102 -0.00086 0.00195 0.00081 1.90761 A16 1.94431 -0.00209 0.00021 -0.01435 -0.01412 1.93019 A17 1.91201 -0.00269 0.00016 -0.00381 -0.00389 1.90813 A18 1.85882 0.00153 -0.00006 0.00186 0.00175 1.86057 A19 2.00149 -0.00460 0.00013 -0.02857 -0.02889 1.97260 A20 1.87540 0.00513 -0.00108 0.03269 0.03261 1.90801 A21 1.92167 -0.00274 0.00098 -0.01942 -0.01919 1.90248 A22 1.90492 0.00067 0.00101 0.01187 0.01309 1.91801 A23 1.89639 0.00297 -0.00106 0.00977 0.00825 1.90465 A24 1.85864 -0.00121 0.00003 -0.00444 -0.00436 1.85428 A25 1.86140 -0.00201 -0.00161 -0.00259 -0.00424 1.85716 A26 1.94861 -0.00434 0.00347 0.01283 0.01631 1.96492 A27 1.79495 0.01169 -0.00737 0.05161 0.04434 1.83929 A28 1.86963 0.01412 -0.00345 0.04154 0.03737 1.90700 A29 2.03023 -0.01327 0.00846 -0.06450 -0.05527 1.97496 A30 1.95719 -0.00677 0.00050 -0.03657 -0.03709 1.92010 A31 2.05232 0.00391 0.00071 -0.01140 -0.01419 2.03813 A32 1.78610 -0.00712 -0.00778 -0.02635 -0.03144 1.75466 A33 2.08291 -0.00606 -0.00974 -0.04877 -0.06260 2.02031 A34 1.80254 0.00986 -0.00297 0.08489 0.08027 1.88281 A35 1.96532 -0.00526 0.00824 -0.01811 -0.01137 1.95394 A36 1.69244 0.00945 0.01310 0.07075 0.08222 1.77467 A37 1.90410 0.00646 -0.01213 0.04273 0.03170 1.93580 A38 1.84439 -0.00268 0.00202 -0.01480 -0.01434 1.83005 A39 2.00545 -0.01252 0.01234 -0.05933 -0.04690 1.95856 A40 2.03156 0.00301 0.00768 0.02103 0.02780 2.05936 A41 1.95388 -0.00078 0.00298 -0.01829 -0.01471 1.93917 A42 1.72007 0.00556 -0.01221 0.02356 0.01124 1.73131 A43 1.98820 -0.01859 0.00503 -0.03741 -0.03243 1.95577 A44 1.93617 -0.00365 0.00160 -0.02102 -0.01891 1.91725 A45 1.94316 0.01235 -0.00209 0.02501 0.02216 1.96532 A46 1.80071 0.01680 -0.00704 0.06618 0.05971 1.86042 A47 1.96038 -0.00249 0.00253 -0.02709 -0.02502 1.93536 A48 1.82286 -0.00309 -0.00075 -0.00054 -0.00092 1.82193 A49 2.00268 0.00504 -0.00284 0.00164 -0.00189 2.00079 A50 2.05799 -0.01235 -0.00092 -0.04595 -0.04725 2.01074 A51 1.65880 0.00931 0.00508 0.07538 0.08068 1.73948 A52 1.93008 0.00343 0.00114 -0.00115 -0.00067 1.92941 A53 1.91285 -0.00675 0.00039 -0.02969 -0.02980 1.88305 A54 1.87368 0.00164 -0.00226 0.01058 0.00927 1.88295 A55 2.05135 -0.00625 0.00554 -0.05769 -0.05153 1.99982 A56 1.94408 0.00466 -0.00214 0.03005 0.02699 1.97107 A57 1.82953 0.00158 -0.00098 0.01325 0.01279 1.84232 A58 1.93885 -0.00169 -0.00171 -0.00879 -0.01107 1.92778 A59 1.80503 0.00614 -0.00201 0.04965 0.04882 1.85385 A60 1.87815 -0.00416 0.00110 -0.02172 -0.02107 1.85708 A61 1.91098 -0.00162 -0.00001 -0.00643 -0.00655 1.90443 A62 1.91425 0.00105 -0.00025 0.00919 0.00901 1.92326 A63 1.99562 0.00120 0.00030 -0.00374 -0.00340 1.99222 A64 1.84767 0.00043 0.00006 0.00221 0.00229 1.84997 A65 1.89023 -0.00016 -0.00028 -0.00096 -0.00146 1.88877 A66 1.89917 -0.00097 0.00016 0.00008 0.00038 1.89955 A67 1.89572 0.00170 -0.00054 0.00647 0.00603 1.90175 A68 1.90393 0.00092 -0.00031 0.00215 0.00193 1.90586 A69 1.96890 -0.00423 0.00139 -0.01572 -0.01464 1.95426 A70 1.86172 -0.00086 0.00018 -0.00168 -0.00157 1.86015 A71 1.94214 0.00018 -0.00012 -0.00110 -0.00122 1.94092 A72 1.88810 0.00248 -0.00065 0.01064 0.01018 1.89828 A73 1.87083 0.00111 -0.00003 0.00519 0.00528 1.87611 A74 2.00583 0.00083 -0.00018 0.00374 0.00364 2.00948 A75 1.92647 -0.00172 0.00019 -0.00722 -0.00720 1.91927 A76 1.73495 -0.00061 -0.00019 -0.00086 -0.00101 1.73394 A77 1.96712 0.00004 0.00003 -0.00100 -0.00101 1.96611 A78 1.95052 0.00055 0.00013 0.00113 0.00127 1.95179 A79 1.99086 -0.00200 -0.00083 -0.00961 -0.01030 1.98055 A80 1.84874 0.00061 0.00046 0.00798 0.00839 1.85714 A81 2.09361 0.00115 0.00026 0.00210 0.00228 2.09589 A82 1.83385 0.00089 -0.00015 0.00422 0.00435 1.83819 A83 1.82546 0.00006 0.00040 -0.00166 -0.00149 1.82398 A84 1.85125 -0.00060 -0.00017 -0.00210 -0.00233 1.84893 A85 1.95951 -0.00034 0.00009 -0.00194 -0.00195 1.95756 A86 1.81533 -0.00019 -0.00022 -0.00097 -0.00106 1.81426 A87 1.93537 0.00033 0.00007 0.00145 0.00153 1.93690 A88 1.96228 0.00029 0.00014 0.00068 0.00078 1.96306 A89 1.86014 0.00009 -0.00001 0.00104 0.00105 1.86120 A90 1.93303 -0.00018 -0.00006 -0.00027 -0.00037 1.93266 A91 1.85170 0.00033 -0.00000 0.00170 0.00168 1.85338 A92 1.92460 -0.00017 0.00000 -0.00154 -0.00155 1.92305 A93 1.95096 -0.00007 -0.00001 0.00032 0.00033 1.95129 A94 1.94500 -0.00031 0.00003 -0.00154 -0.00155 1.94345 A95 1.93750 0.00008 -0.00002 0.00044 0.00048 1.93798 A96 1.85573 0.00012 0.00000 0.00053 0.00053 1.85626 A97 1.81018 0.00007 0.00008 -0.00125 -0.00118 1.80900 A98 1.81744 -0.00000 -0.00001 0.00053 0.00051 1.81795 A99 2.06585 0.00012 -0.00007 0.00072 0.00070 2.06655 A100 1.85440 0.00026 -0.00013 0.00213 0.00210 1.85650 A101 2.05091 -0.00038 0.00007 -0.00159 -0.00161 2.04930 A102 1.84243 -0.00001 0.00004 -0.00002 0.00000 1.84243 A103 2.01084 -0.00011 0.00000 -0.00058 -0.00058 2.01026 A104 1.91912 0.00002 -0.00000 0.00003 0.00003 1.91915 A105 1.86188 0.00003 0.00000 0.00018 0.00018 1.86206 A106 1.93206 0.00006 -0.00000 0.00021 0.00020 1.93227 A107 1.87256 0.00002 -0.00000 0.00012 0.00012 1.87268 A108 1.85930 -0.00001 -0.00000 0.00010 0.00010 1.85940 A109 1.94271 -0.00003 -0.00001 -0.00014 -0.00015 1.94256 A110 1.93207 -0.00002 -0.00000 -0.00008 -0.00008 1.93199 A111 1.96326 -0.00000 0.00000 0.00000 0.00000 1.96326 A112 1.87200 0.00001 0.00000 0.00004 0.00004 1.87205 A113 1.87853 0.00002 0.00000 0.00009 0.00009 1.87862 A114 1.87118 0.00002 0.00000 0.00010 0.00010 1.87128 A115 2.01770 -0.00005 -0.00001 -0.00021 -0.00022 2.01748 A116 1.90371 0.00001 0.00001 -0.00002 -0.00001 1.90370 A117 1.89078 0.00003 0.00001 0.00021 0.00022 1.89099 A118 1.90564 0.00000 0.00000 -0.00007 -0.00007 1.90557 A119 1.88997 0.00002 0.00000 0.00010 0.00010 1.89007 A120 1.84858 -0.00001 -0.00000 0.00000 0.00000 1.84859 A121 1.96387 -0.00004 -0.00000 -0.00014 -0.00014 1.96373 A122 1.90027 0.00001 -0.00000 0.00002 0.00002 1.90029 A123 1.92304 -0.00000 -0.00000 -0.00008 -0.00009 1.92295 A124 1.91989 0.00003 0.00001 0.00020 0.00020 1.92009 A125 1.89903 0.00001 0.00000 0.00002 0.00002 1.89905 A126 1.85462 -0.00001 -0.00000 -0.00000 -0.00000 1.85462 A127 2.01346 0.00001 0.00000 0.00006 0.00006 2.01352 A128 1.89399 -0.00001 -0.00000 -0.00011 -0.00011 1.89388 A129 1.90858 -0.00000 -0.00000 0.00004 0.00004 1.90862 A130 1.89210 -0.00001 -0.00000 -0.00007 -0.00008 1.89202 A131 1.90064 0.00001 0.00000 0.00008 0.00008 1.90073 A132 1.84791 0.00000 0.00000 -0.00000 -0.00000 1.84791 A133 1.92881 -0.00002 -0.00000 -0.00011 -0.00011 1.92870 A134 1.96456 0.00002 0.00000 0.00011 0.00011 1.96467 A135 1.87726 0.00000 -0.00000 0.00000 0.00000 1.87726 A136 1.92797 0.00000 -0.00000 0.00001 0.00001 1.92798 A137 1.88005 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0.00003 -1.04801 D244 -0.92418 0.00000 0.00000 0.00009 0.00009 -0.92409 D245 1.20208 -0.00001 -0.00000 -0.00005 -0.00005 1.20203 D246 -3.07306 -0.00001 -0.00000 -0.00009 -0.00009 -3.07315 D247 3.01081 -0.00002 -0.00000 -0.00022 -0.00023 3.01058 D248 -1.10759 -0.00002 -0.00000 -0.00021 -0.00021 -1.10781 D249 0.96288 -0.00001 -0.00000 -0.00015 -0.00015 0.96273 D250 0.88352 -0.00000 -0.00000 -0.00007 -0.00007 0.88346 D251 3.04831 -0.00000 -0.00000 -0.00005 -0.00005 3.04826 D252 -1.16440 0.00000 0.00000 0.00001 0.00001 -1.16439 D253 -1.11930 -0.00000 -0.00000 -0.00007 -0.00007 -1.11937 D254 1.04549 -0.00000 -0.00000 -0.00005 -0.00005 1.04543 D255 3.11596 0.00000 0.00000 0.00001 0.00001 3.11597 D256 1.09278 0.00001 0.00000 0.00005 0.00005 1.09283 D257 -3.10084 0.00001 0.00000 0.00006 0.00006 -3.10078 D258 -0.99915 0.00001 0.00000 0.00003 0.00003 -0.99912 D259 -1.09289 -0.00000 -0.00000 -0.00002 -0.00002 -1.09291 D260 0.99667 -0.00000 -0.00000 -0.00001 -0.00001 0.99666 D261 3.09837 -0.00001 -0.00000 -0.00004 -0.00004 3.09832 D262 3.13898 -0.00000 -0.00000 -0.00001 -0.00001 3.13897 D263 -1.05464 -0.00000 -0.00000 -0.00001 -0.00001 -1.05465 D264 1.04706 -0.00000 -0.00000 -0.00004 -0.00004 1.04702 D265 1.05504 0.00001 0.00000 0.00007 0.00007 1.05510 D266 -3.12975 0.00001 0.00000 0.00004 0.00004 -3.12971 D267 -1.04626 0.00000 0.00000 0.00000 0.00000 -1.04625 D268 -3.06289 -0.00000 -0.00000 0.00001 0.00001 -3.06288 D269 -0.96450 -0.00000 -0.00000 -0.00001 -0.00001 -0.96451 D270 1.11900 -0.00001 -0.00000 -0.00005 -0.00005 1.11895 D271 -1.01272 0.00000 -0.00000 0.00000 0.00000 -1.01272 D272 1.08568 -0.00000 -0.00000 -0.00002 -0.00002 1.08565 D273 -3.11401 -0.00001 -0.00000 -0.00006 -0.00006 -3.11407 Item Value Threshold Converged? Maximum Force 0.079159 0.000450 NO RMS Force 0.005973 0.000300 NO Maximum Displacement 0.523194 0.001800 NO RMS Displacement 0.086364 0.001200 NO Predicted change in Energy=-4.765799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.134119 -0.617795 -0.023246 2 6 0 -5.398920 -2.068793 -0.446556 3 6 0 -4.487255 -2.472076 -1.610326 4 6 0 -2.989391 -2.261130 -1.294687 5 6 0 -2.645218 -0.778675 -0.916241 6 6 0 -3.662408 -0.360787 0.237406 7 35 0 -3.339133 -1.616369 1.857150 8 6 0 -3.280373 1.172225 0.904731 9 6 0 -1.928743 1.185379 1.431593 10 6 0 -0.854774 0.765930 0.333386 11 6 0 -1.149594 -0.613322 -0.384762 12 6 0 -0.087667 -0.893118 -1.475261 13 1 0 -0.210737 -1.919471 -1.841448 14 1 0 -0.253475 -0.241998 -2.340482 15 6 0 1.370299 -0.723232 -0.995561 16 1 0 2.047696 -0.900223 -1.842365 17 1 0 1.596718 -1.495626 -0.245737 18 6 0 1.612376 0.660015 -0.369349 19 6 0 0.595281 0.832282 0.787009 20 1 0 0.755448 -0.038228 1.448916 21 6 0 1.103851 2.056523 1.568511 22 1 0 0.784911 2.039589 2.615907 23 6 0 2.655350 1.982313 1.415986 24 6 0 2.940590 0.798736 0.438523 25 1 0 2.976522 -0.111133 1.055573 26 6 0 4.285248 0.824905 -0.345844 27 6 0 4.758806 2.222032 -0.787946 28 1 0 5.114635 2.811040 0.066416 29 1 0 5.589910 2.142665 -1.496589 30 1 0 3.968437 2.795269 -1.279184 31 6 0 5.386709 0.106431 0.469888 32 6 0 6.730384 -0.079887 -0.250008 33 6 0 7.716882 -0.935815 0.558235 34 6 0 9.126520 -1.072055 -0.051370 35 6 0 10.069679 -1.786709 0.928200 36 1 0 9.724420 -2.809561 1.128932 37 1 0 11.087053 -1.854096 0.524582 38 1 0 10.123365 -1.259951 1.888560 39 6 0 9.114990 -1.792570 -1.408388 40 1 0 8.512445 -1.261285 -2.152821 41 1 0 10.130600 -1.885406 -1.811378 42 1 0 8.704612 -2.806370 -1.307702 43 1 0 9.518451 -0.055433 -0.212734 44 1 0 7.813979 -0.500883 1.564075 45 1 0 7.292722 -1.941484 0.704525 46 1 0 6.547490 -0.541592 -1.230536 47 1 0 7.191109 0.896722 -0.451030 48 1 0 5.553080 0.654261 1.410323 49 1 0 5.010690 -0.885059 0.760943 50 1 0 4.130849 0.227445 -1.258393 51 1 0 3.041327 2.926561 1.021343 52 1 0 3.151732 1.824850 2.379542 53 1 0 0.715170 2.987363 1.136738 54 6 0 1.478776 1.756852 -1.446661 55 1 0 0.488956 1.761255 -1.911066 56 1 0 1.645801 2.759554 -1.040904 57 1 0 2.209941 1.597049 -2.247281 58 1 0 -1.021727 -1.387234 0.376348 59 1 0 -1.016402 1.569252 -0.399008 60 1 0 -1.841264 0.464938 2.243107 61 1 0 -1.663998 2.147341 1.890882 62 1 0 -4.100603 1.390694 1.592003 63 35 0 -3.558456 2.665121 -0.412253 64 6 0 -2.837421 0.035490 -2.224075 65 1 0 -3.888264 0.063471 -2.528133 66 1 0 -2.498536 1.068434 -2.157827 67 1 0 -2.277566 -0.447046 -3.030435 68 1 0 -2.692402 -2.932091 -0.481215 69 1 0 -2.396534 -2.555666 -2.166362 70 1 0 -4.781397 -1.889900 -2.492312 71 1 0 -4.661340 -3.528256 -1.858895 72 1 0 -5.179773 -2.720722 0.407516 73 8 0 -6.784580 -2.141517 -0.779951 74 1 0 -6.973179 -3.055917 -1.042068 75 1 0 -5.478080 0.037889 -0.836511 76 1 0 -5.739666 -0.374113 0.855282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2164645 0.0428562 0.0399907 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4456.0788578172 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.09D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999561 -0.029471 0.001761 0.002363 Ang= -3.39 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.21812818 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0069 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 0.006070140 -0.010871441 -0.003585183 2 6 0.000603654 -0.000649761 0.000089243 3 6 0.001350645 -0.000006634 -0.001187442 4 6 -0.000161080 0.004135990 -0.001648437 5 6 -0.007624560 0.004748120 0.000706653 6 6 0.012049500 0.018294505 -0.039746366 7 35 0.001013333 0.005567103 -0.005133329 8 6 -0.018940502 -0.046529876 0.056718385 9 6 0.030271742 0.047621241 0.001937785 10 6 -0.010032562 -0.029144651 -0.012302371 11 6 -0.007326843 -0.000876013 -0.004268252 12 6 0.000919678 -0.000809439 0.000773129 13 1 0.000004843 -0.000575724 0.000361592 14 1 -0.000082052 0.000738191 -0.000078409 15 6 -0.000865081 0.000538891 0.000520653 16 1 -0.000111893 -0.000072899 0.000158097 17 1 0.000105835 0.000011868 0.000085340 18 6 0.000577817 0.000339677 -0.000095170 19 6 -0.007018365 0.004942743 0.004673158 20 1 0.000487017 -0.000179335 -0.000249395 21 6 0.000946191 -0.000434951 -0.000660655 22 1 0.000182649 0.000306844 0.000086251 23 6 0.000194625 0.000065367 -0.000019204 24 6 0.000030722 0.000021948 -0.000111006 25 1 0.000015851 -0.000015300 0.000033398 26 6 0.000022599 0.000048216 -0.000124817 27 6 0.000047092 0.000000074 0.000002234 28 1 0.000027958 -0.000003560 0.000015329 29 1 -0.000005109 -0.000005198 -0.000002290 30 1 0.000008375 -0.000014415 -0.000017643 31 6 -0.000007509 -0.000001839 -0.000005594 32 6 0.000023725 0.000023462 -0.000006281 33 6 0.000003274 0.000010106 0.000010979 34 6 0.000004985 -0.000003816 -0.000009946 35 6 -0.000008546 0.000004327 -0.000001376 36 1 0.000001465 -0.000000381 -0.000000739 37 1 -0.000001757 0.000000435 -0.000001648 38 1 0.000003024 0.000000014 0.000000692 39 6 -0.000011214 0.000000467 0.000009106 40 1 -0.000001677 -0.000014142 -0.000005836 41 1 -0.000003225 0.000000329 -0.000001602 42 1 0.000004819 0.000004777 0.000005713 43 1 -0.000001879 -0.000000087 -0.000004347 44 1 -0.000004298 -0.000003948 0.000005048 45 1 0.000007833 -0.000002358 -0.000003611 46 1 -0.000002848 -0.000001924 0.000004259 47 1 -0.000002322 -0.000000703 0.000003200 48 1 -0.000004096 0.000002966 0.000009110 49 1 0.000009607 -0.000005036 0.000004864 50 1 0.000019230 0.000009644 0.000033725 51 1 -0.000075190 0.000048649 -0.000006640 52 1 -0.000019107 -0.000007376 0.000051852 53 1 -0.000023276 -0.000014803 0.000048449 54 6 0.000320955 0.000129309 -0.000473765 55 1 0.000419829 0.000197625 -0.000201110 56 1 0.000028226 -0.000107095 -0.000004994 57 1 -0.000042564 0.000073144 -0.000022459 58 1 -0.002499696 0.002786130 0.001252364 59 1 0.007152429 0.001270976 0.002571192 60 1 -0.007301450 -0.000215741 0.002283208 61 1 0.004660764 -0.005220510 0.000270463 62 1 0.000372640 0.008892702 -0.000257347 63 35 -0.003351221 -0.001447693 0.000064241 64 6 -0.003532152 -0.003991937 -0.003465103 65 1 0.001232072 0.000385902 -0.001297464 66 1 -0.000286114 0.001151077 0.001126544 67 1 -0.000899485 -0.000250013 0.001496057 68 1 -0.000605465 -0.000057857 -0.000704403 69 1 0.000738744 -0.000472492 -0.000119621 70 1 -0.000036293 -0.000148758 0.001256976 71 1 0.000368342 0.000533155 0.000273224 72 1 -0.001685542 -0.001981620 0.000592633 73 8 0.002024145 -0.001179050 -0.000578510 74 1 -0.000332332 0.000239407 0.000110969 75 1 0.000107183 0.000725355 -0.000760743 76 1 0.000473747 0.001447638 -0.000483008 ------------------------------------------------------------------- Cartesian Forces: Max 0.056718385 RMS 0.007534187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048541164 RMS 0.003204248 Search for a local minimum. Step number 4 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.70D-02 DEPred=-4.77D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 8.4853D-01 1.9513D+00 Trust test= 9.86D-01 RLast= 6.50D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00236 0.00270 0.00283 0.00288 0.00290 Eigenvalues --- 0.00293 0.00429 0.00454 0.00471 0.00528 Eigenvalues --- 0.00557 0.00646 0.01177 0.01328 0.01329 Eigenvalues --- 0.01694 0.01781 0.02088 0.02175 0.02506 Eigenvalues --- 0.02896 0.03052 0.03111 0.03167 0.03185 Eigenvalues --- 0.03324 0.03395 0.03470 0.03472 0.03593 Eigenvalues --- 0.03651 0.03714 0.03826 0.04147 0.04229 Eigenvalues --- 0.04243 0.04504 0.04539 0.04618 0.04648 Eigenvalues --- 0.04692 0.04693 0.04734 0.04772 0.04774 Eigenvalues --- 0.04821 0.04880 0.04919 0.04997 0.05048 Eigenvalues --- 0.05081 0.05085 0.05193 0.05218 0.05230 Eigenvalues --- 0.05244 0.05329 0.05338 0.05399 0.05413 Eigenvalues --- 0.05422 0.05442 0.05465 0.05490 0.05557 Eigenvalues --- 0.05577 0.05628 0.05720 0.05748 0.05806 Eigenvalues --- 0.05907 0.06361 0.06466 0.06776 0.06810 Eigenvalues --- 0.06928 0.07212 0.07238 0.07262 0.07674 Eigenvalues --- 0.08074 0.08136 0.08187 0.08226 0.08290 Eigenvalues --- 0.08329 0.08364 0.08541 0.08754 0.08791 Eigenvalues --- 0.08803 0.08994 0.09489 0.10084 0.10235 Eigenvalues --- 0.10545 0.11151 0.11475 0.11628 0.11984 Eigenvalues --- 0.12179 0.12517 0.12542 0.12817 0.13562 Eigenvalues --- 0.14148 0.14433 0.14914 0.15403 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16044 Eigenvalues --- 0.16350 0.16669 0.16784 0.17067 0.17105 Eigenvalues --- 0.17691 0.17714 0.18231 0.18408 0.19142 Eigenvalues --- 0.19237 0.21068 0.21469 0.21890 0.21943 Eigenvalues --- 0.21950 0.22498 0.23077 0.24778 0.25035 Eigenvalues --- 0.25391 0.25789 0.26444 0.26598 0.26934 Eigenvalues --- 0.27041 0.27384 0.27659 0.27828 0.27865 Eigenvalues --- 0.27961 0.28163 0.28258 0.28357 0.28450 Eigenvalues --- 0.28510 0.28831 0.28843 0.28862 0.28880 Eigenvalues --- 0.28899 0.28953 0.29583 0.30181 0.33199 Eigenvalues --- 0.33271 0.33332 0.33415 0.33496 0.33523 Eigenvalues --- 0.33548 0.33570 0.33665 0.33665 0.33669 Eigenvalues --- 0.33670 0.33676 0.33725 0.33736 0.33773 Eigenvalues --- 0.33782 0.33791 0.33806 0.33863 0.33867 Eigenvalues --- 0.33897 0.33947 0.33976 0.34010 0.34055 Eigenvalues --- 0.34061 0.34061 0.34072 0.34118 0.34123 Eigenvalues --- 0.34191 0.34199 0.34202 0.34215 0.34217 Eigenvalues --- 0.34224 0.34245 0.34292 0.34368 0.34388 Eigenvalues --- 0.34402 0.34469 0.34787 0.37586 0.41373 Eigenvalues --- 0.53351 0.69154 RFO step: Lambda=-3.57179719D-02 EMin= 2.29968513D-03 Quartic linear search produced a step of 0.51419. Iteration 1 RMS(Cart)= 0.06379262 RMS(Int)= 0.01095444 Iteration 2 RMS(Cart)= 0.02294514 RMS(Int)= 0.00155568 Iteration 3 RMS(Cart)= 0.00320231 RMS(Int)= 0.00081470 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00081470 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89979 0.00032 0.00401 0.00276 0.00681 2.90661 R2 2.86587 0.00388 0.00608 0.01697 0.02299 2.88885 R3 2.07838 -0.00027 0.00121 -0.00122 -0.00001 2.07837 R4 2.06826 -0.00024 -0.00091 -0.00088 -0.00178 2.06648 R5 2.89574 -0.00217 -0.00371 -0.00346 -0.00831 2.88744 R6 2.07222 -0.00048 -0.00479 -0.00234 -0.00713 2.06510 R7 2.69675 -0.00010 0.00141 -0.00048 0.00093 2.69768 R8 2.92005 -0.00046 0.00569 -0.00388 0.00194 2.92199 R9 2.07298 -0.00029 -0.00070 -0.00108 -0.00177 2.07120 R10 2.07664 0.00025 -0.00066 0.00087 0.00021 2.07685 R11 2.96353 -0.00245 0.00659 -0.01222 -0.00579 2.95774 R12 2.07020 -0.00008 -0.00241 -0.00057 -0.00298 2.06722 R13 2.06841 0.00067 -0.00068 0.00231 0.00163 2.07004 R14 3.01185 -0.01071 -0.01321 -0.03486 -0.04418 2.96767 R15 3.01570 -0.00779 -0.01926 -0.04371 -0.06256 2.95313 R16 2.93379 0.00066 -0.00726 0.00449 -0.00277 2.93102 R17 3.92070 0.00157 0.06316 0.01904 0.08220 4.00290 R18 3.24098 -0.04854 -0.13041 -0.31842 -0.44924 2.79174 R19 2.74151 0.03153 0.06034 0.08116 0.14114 2.88265 R20 2.06391 -0.00212 -0.00954 -0.00618 -0.01573 2.04819 R21 3.79855 -0.00055 0.01486 0.00854 0.02340 3.82194 R22 3.00900 -0.01723 -0.02029 -0.06504 -0.08820 2.92080 R23 2.05732 0.00496 0.00206 0.01644 0.01850 2.07582 R24 2.07561 -0.00192 -0.00379 -0.00678 -0.01057 2.06504 R25 2.99090 -0.00935 -0.02231 -0.03972 -0.05995 2.93095 R26 2.87390 0.00154 -0.00503 0.00874 0.00460 2.87850 R27 2.07685 0.00093 0.01534 0.00121 0.01655 2.09341 R28 2.92460 0.00112 -0.00101 0.00291 0.00192 2.92652 R29 2.06541 0.00382 -0.00401 0.01354 0.00952 2.07493 R30 2.07237 0.00040 0.00058 0.00144 0.00202 2.07438 R31 2.07014 -0.00057 0.00018 -0.00208 -0.00190 2.06824 R32 2.91817 0.00086 -0.00284 0.00120 -0.00261 2.91555 R33 2.07635 -0.00007 -0.00007 -0.00030 -0.00037 2.07598 R34 2.07878 0.00001 -0.00007 0.00002 -0.00005 2.07873 R35 2.90558 0.00071 -0.00400 0.00339 -0.00228 2.90331 R36 2.92836 0.00035 0.00256 0.00427 0.00718 2.93554 R37 2.94946 0.00011 -0.00032 0.00026 -0.00014 2.94932 R38 2.91625 0.00055 -0.00057 0.00241 0.00183 2.91808 R39 2.08861 -0.00047 0.00028 -0.00161 -0.00132 2.08728 R40 2.90806 0.00052 -0.00098 0.00214 0.00129 2.90935 R41 2.06927 -0.00006 -0.00027 -0.00018 -0.00045 2.06882 R42 2.94938 0.00026 -0.00022 0.00066 0.00032 2.94970 R43 2.07351 -0.00003 -0.00019 -0.00008 -0.00027 2.07323 R44 2.95042 -0.00011 -0.00023 -0.00079 -0.00123 2.94920 R45 2.06692 -0.00004 -0.00006 -0.00017 -0.00023 2.06669 R46 2.06977 -0.00001 -0.00010 -0.00003 -0.00013 2.06964 R47 2.07862 0.00001 -0.00005 0.00001 -0.00004 2.07858 R48 2.94217 0.00014 -0.00027 0.00062 0.00035 2.94252 R49 2.91022 0.00004 -0.00005 0.00019 0.00014 2.91036 R50 2.92440 0.00002 0.00002 0.00008 0.00010 2.92450 R51 2.08174 0.00003 -0.00005 0.00010 0.00005 2.08179 R52 2.07309 -0.00002 -0.00001 -0.00009 -0.00010 2.07300 R53 2.06941 -0.00001 -0.00004 -0.00003 -0.00007 2.06934 R54 2.06543 0.00002 0.00002 0.00006 0.00008 2.06551 R55 2.90208 0.00001 -0.00002 0.00005 0.00004 2.90212 R56 2.08060 -0.00000 -0.00001 -0.00001 -0.00002 2.08058 R57 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 R58 2.90247 0.00000 -0.00002 -0.00000 -0.00002 2.90245 R59 2.07703 0.00000 0.00001 0.00001 0.00002 2.07704 R60 2.07564 -0.00000 -0.00000 -0.00001 -0.00001 2.07563 R61 2.91365 -0.00002 -0.00000 -0.00008 -0.00008 2.91356 R62 2.07896 -0.00000 -0.00001 -0.00001 -0.00002 2.07895 R63 2.08100 -0.00001 -0.00000 -0.00003 -0.00003 2.08097 R64 2.90295 0.00001 0.00000 0.00002 0.00003 2.90298 R65 2.90353 -0.00000 -0.00001 -0.00000 -0.00001 2.90351 R66 2.08142 0.00000 -0.00000 0.00001 0.00001 2.08143 R67 2.07502 -0.00000 -0.00000 -0.00001 -0.00001 2.07501 R68 2.07225 -0.00000 -0.00001 -0.00001 -0.00001 2.07223 R69 2.07237 -0.00000 -0.00000 -0.00001 -0.00001 2.07237 R70 2.06966 0.00001 0.00000 0.00005 0.00005 2.06972 R71 2.07223 -0.00000 -0.00001 -0.00001 -0.00002 2.07221 R72 2.07555 0.00000 -0.00000 0.00001 0.00001 2.07556 R73 2.06615 -0.00034 -0.00010 -0.00127 -0.00137 2.06478 R74 2.06832 -0.00001 0.00004 -0.00006 -0.00001 2.06831 R75 2.07107 -0.00004 -0.00006 -0.00016 -0.00022 2.07085 R76 2.06794 -0.00107 -0.00002 -0.00385 -0.00386 2.06408 R77 2.05816 -0.00111 0.03517 -0.01005 0.02511 2.08327 R78 2.06707 -0.00001 -0.00350 0.00023 -0.00328 2.06379 R79 1.83255 0.00009 0.00013 0.00015 0.00028 1.83283 A1 1.95532 0.00155 0.00064 0.01837 0.01880 1.97413 A2 1.88155 0.00110 0.00059 0.00456 0.00622 1.88776 A3 1.91398 -0.00079 0.00328 -0.00049 0.00199 1.91597 A4 1.90662 -0.00215 -0.00675 -0.02055 -0.02765 1.87898 A5 1.94038 -0.00021 -0.00008 -0.00425 -0.00407 1.93631 A6 1.86271 0.00048 0.00239 0.00164 0.00382 1.86653 A7 1.93445 -0.00121 -0.01072 0.00287 -0.00763 1.92683 A8 1.88896 -0.00020 0.00148 -0.00488 -0.00336 1.88560 A9 1.85479 0.00121 0.00382 0.00486 0.00849 1.86328 A10 1.89247 0.00067 0.00635 0.00218 0.00813 1.90060 A11 1.96800 -0.00019 0.00071 -0.00386 -0.00285 1.96515 A12 1.92379 -0.00030 -0.00181 -0.00131 -0.00308 1.92071 A13 1.96670 0.00074 0.01885 -0.00033 0.01856 1.98526 A14 1.88749 -0.00047 -0.01171 0.00338 -0.00837 1.87912 A15 1.90761 0.00044 0.00042 0.00163 0.00194 1.90955 A16 1.93019 -0.00082 -0.00726 -0.00659 -0.01364 1.91655 A17 1.90813 0.00021 -0.00200 0.00404 0.00166 1.90979 A18 1.86057 -0.00014 0.00090 -0.00221 -0.00135 1.85922 A19 1.97260 -0.00217 -0.01485 -0.01117 -0.02676 1.94584 A20 1.90801 0.00328 0.01677 0.01653 0.03448 1.94249 A21 1.90248 -0.00192 -0.00987 -0.01011 -0.02092 1.88156 A22 1.91801 -0.00033 0.00673 0.00067 0.00760 1.92561 A23 1.90465 0.00120 0.00424 -0.00109 0.00252 1.90716 A24 1.85428 0.00006 -0.00224 0.00608 0.00398 1.85826 A25 1.85716 0.00353 -0.00218 0.01003 0.00637 1.86352 A26 1.96492 -0.00231 0.00839 -0.01525 -0.00612 1.95880 A27 1.83929 -0.00056 0.02280 -0.00731 0.01541 1.85470 A28 1.90700 -0.00131 0.01921 -0.02112 -0.00185 1.90515 A29 1.97496 -0.00205 -0.02842 0.01699 -0.00977 1.96519 A30 1.92010 0.00263 -0.01907 0.01685 -0.00367 1.91644 A31 2.03813 -0.00367 -0.00730 -0.02435 -0.03397 2.00416 A32 1.75466 0.00970 -0.01617 0.08981 0.07512 1.82978 A33 2.02031 -0.00777 -0.03219 -0.04617 -0.07981 1.94049 A34 1.88281 -0.00314 0.04127 -0.04239 -0.00124 1.88157 A35 1.95394 0.00974 -0.00585 0.08107 0.07435 2.02829 A36 1.77467 -0.00502 0.04228 -0.06800 -0.02650 1.74817 A37 1.93580 -0.00373 0.01630 -0.01385 0.00264 1.93843 A38 1.83005 0.00548 -0.00737 0.03734 0.02950 1.85955 A39 1.95856 -0.00090 -0.02411 0.01100 -0.01319 1.94537 A40 2.05936 -0.00199 0.01429 -0.03894 -0.02559 2.03377 A41 1.93917 0.00212 -0.00756 0.01864 0.01181 1.95098 A42 1.73131 -0.00055 0.00578 -0.01220 -0.00646 1.72485 A43 1.95577 -0.00173 -0.01667 0.01525 -0.00394 1.95183 A44 1.91725 -0.00396 -0.00972 -0.04117 -0.04927 1.86798 A45 1.96532 0.00099 0.01140 -0.01076 0.00049 1.96581 A46 1.86042 0.00381 0.03070 0.01185 0.04329 1.90371 A47 1.93536 -0.00044 -0.01287 -0.00044 -0.01255 1.92281 A48 1.82193 0.00165 -0.00048 0.02600 0.02504 1.84698 A49 2.00079 -0.00227 -0.00097 -0.03945 -0.04523 1.95557 A50 2.01074 -0.00390 -0.02430 -0.03518 -0.06222 1.94852 A51 1.73948 0.00698 0.04148 0.08133 0.12391 1.86338 A52 1.92941 0.00100 -0.00034 -0.01091 -0.01439 1.91502 A53 1.88305 -0.00103 -0.01532 0.00997 -0.00459 1.87846 A54 1.88295 0.00007 0.00477 0.01083 0.01719 1.90013 A55 1.99982 -0.00092 -0.02649 -0.02298 -0.04949 1.95033 A56 1.97107 -0.00034 0.01388 0.01046 0.02399 1.99506 A57 1.84232 0.00081 0.00658 0.00135 0.00782 1.85014 A58 1.92778 0.00088 -0.00569 0.00912 0.00314 1.93093 A59 1.85385 -0.00003 0.02510 0.00290 0.02997 1.88382 A60 1.85708 -0.00036 -0.01083 -0.00016 -0.01180 1.84528 A61 1.90443 0.00030 -0.00337 0.00148 -0.00184 1.90259 A62 1.92326 0.00035 0.00463 0.00370 0.00824 1.93150 A63 1.99222 -0.00105 -0.00175 -0.00950 -0.01121 1.98101 A64 1.84997 -0.00019 0.00118 -0.00080 0.00039 1.85036 A65 1.88877 0.00026 -0.00075 0.00336 0.00190 1.89067 A66 1.89955 0.00038 0.00020 0.00234 0.00317 1.90272 A67 1.90175 0.00000 0.00310 0.00193 0.00520 1.90695 A68 1.90586 -0.00005 0.00099 -0.00413 -0.00325 1.90261 A69 1.95426 -0.00011 -0.00753 0.00223 -0.00539 1.94887 A70 1.86015 -0.00007 -0.00081 -0.00117 -0.00200 1.85814 A71 1.94092 0.00029 -0.00063 0.00209 0.00157 1.94249 A72 1.89828 -0.00007 0.00523 -0.00126 0.00392 1.90219 A73 1.87611 -0.00110 0.00271 -0.00603 -0.00332 1.87278 A74 2.00948 0.00034 0.00187 -0.00126 0.00046 2.00994 A75 1.91927 0.00053 -0.00370 0.00582 0.00224 1.92152 A76 1.73394 0.00027 -0.00052 0.00149 0.00121 1.73515 A77 1.96611 0.00064 -0.00052 0.00453 0.00387 1.96998 A78 1.95179 -0.00071 0.00065 -0.00493 -0.00437 1.94742 A79 1.98055 -0.00047 -0.00530 0.00146 -0.00291 1.97764 A80 1.85714 -0.00023 0.00432 -0.00147 0.00293 1.86007 A81 2.09589 0.00105 0.00117 0.00469 0.00514 2.10103 A82 1.83819 -0.00021 0.00223 -0.00709 -0.00461 1.83358 A83 1.82398 -0.00046 -0.00076 -0.00207 -0.00338 1.82060 A84 1.84893 0.00023 -0.00120 0.00303 0.00186 1.85079 A85 1.95756 -0.00001 -0.00100 0.00035 -0.00081 1.95675 A86 1.81426 0.00021 -0.00055 0.00176 0.00152 1.81578 A87 1.93690 -0.00006 0.00079 -0.00026 0.00050 1.93740 A88 1.96306 -0.00015 0.00040 -0.00266 -0.00239 1.96067 A89 1.86120 0.00011 0.00054 0.00070 0.00130 1.86249 A90 1.93266 -0.00011 -0.00019 0.00007 -0.00017 1.93248 A91 1.85338 -0.00002 0.00087 0.00024 0.00108 1.85446 A92 1.92305 0.00007 -0.00080 0.00062 -0.00019 1.92285 A93 1.95129 -0.00008 0.00017 -0.00095 -0.00075 1.95054 A94 1.94345 0.00005 -0.00080 0.00112 0.00027 1.94371 A95 1.93798 -0.00002 0.00025 -0.00094 -0.00063 1.93735 A96 1.85626 -0.00001 0.00027 -0.00007 0.00020 1.85646 A97 1.80900 -0.00005 -0.00061 0.00013 -0.00057 1.80843 A98 1.81795 0.00004 0.00026 -0.00038 -0.00012 1.81783 A99 2.06655 -0.00005 0.00036 0.00060 0.00106 2.06761 A100 1.85650 -0.00017 0.00108 -0.00095 0.00028 1.85678 A101 2.04930 0.00020 -0.00083 0.00057 -0.00035 2.04894 A102 1.84243 0.00000 0.00000 -0.00026 -0.00030 1.84213 A103 2.01026 0.00008 -0.00030 0.00074 0.00044 2.01070 A104 1.91915 -0.00006 0.00001 -0.00032 -0.00030 1.91885 A105 1.86206 -0.00000 0.00009 -0.00006 0.00003 1.86210 A106 1.93227 -0.00000 0.00011 0.00002 0.00013 1.93239 A107 1.87268 -0.00003 0.00006 -0.00033 -0.00026 1.87242 A108 1.85940 0.00002 0.00005 -0.00012 -0.00007 1.85933 A109 1.94256 0.00001 -0.00008 0.00010 0.00003 1.94259 A110 1.93199 -0.00001 -0.00004 -0.00008 -0.00012 1.93187 A111 1.96326 0.00002 0.00000 0.00018 0.00019 1.96345 A112 1.87205 -0.00001 0.00002 -0.00012 -0.00010 1.87195 A113 1.87862 -0.00001 0.00005 0.00001 0.00005 1.87867 A114 1.87128 -0.00001 0.00005 -0.00011 -0.00006 1.87122 A115 2.01748 0.00006 -0.00011 0.00031 0.00020 2.01768 A116 1.90370 -0.00002 -0.00000 -0.00006 -0.00006 1.90364 A117 1.89099 -0.00001 0.00011 -0.00008 0.00003 1.89102 A118 1.90557 -0.00002 -0.00004 -0.00010 -0.00014 1.90543 A119 1.89007 -0.00001 0.00005 -0.00007 -0.00002 1.89005 A120 1.84859 0.00001 0.00000 -0.00003 -0.00002 1.84856 A121 1.96373 -0.00002 -0.00007 -0.00013 -0.00020 1.96353 A122 1.90029 0.00001 0.00001 0.00006 0.00007 1.90036 A123 1.92295 0.00000 -0.00004 -0.00000 -0.00004 1.92291 A124 1.92009 0.00001 0.00010 0.00007 0.00017 1.92026 A125 1.89905 0.00000 0.00001 -0.00001 -0.00000 1.89904 A126 1.85462 -0.00000 -0.00000 0.00002 0.00001 1.85463 A127 2.01352 -0.00001 0.00003 -0.00003 -0.00000 2.01351 A128 1.89388 -0.00000 -0.00006 -0.00004 -0.00009 1.89379 A129 1.90862 0.00001 0.00002 0.00004 0.00006 1.90868 A130 1.89202 0.00000 -0.00004 0.00003 -0.00001 1.89201 A131 1.90073 0.00000 0.00004 0.00000 0.00004 1.90077 A132 1.84791 -0.00000 -0.00000 0.00001 0.00000 1.84791 A133 1.92870 0.00000 -0.00006 -0.00001 -0.00007 1.92864 A134 1.96467 -0.00001 0.00006 -0.00010 -0.00004 1.96463 A135 1.87726 0.00000 0.00000 -0.00002 -0.00002 1.87725 A136 1.92798 0.00001 0.00001 0.00007 0.00008 1.92806 A137 1.88004 -0.00000 -0.00001 -0.00000 -0.00001 1.88003 A138 1.88190 0.00000 -0.00000 0.00006 0.00006 1.88195 A139 1.93572 0.00000 0.00000 0.00001 0.00001 1.93573 A140 1.94282 0.00000 -0.00001 0.00001 0.00000 1.94282 A141 1.94445 -0.00000 0.00001 -0.00000 0.00001 1.94445 A142 1.87733 -0.00000 0.00001 0.00000 0.00001 1.87734 A143 1.87836 0.00000 0.00000 0.00000 0.00001 1.87837 A144 1.88223 -0.00000 -0.00001 -0.00002 -0.00003 1.88220 A145 1.95732 -0.00001 0.00002 -0.00003 -0.00001 1.95731 A146 1.93620 -0.00000 -0.00002 -0.00003 -0.00006 1.93614 A147 1.93337 0.00001 0.00000 0.00004 0.00004 1.93341 A148 1.87634 0.00000 -0.00001 0.00004 0.00003 1.87637 A149 1.88022 0.00000 0.00001 0.00002 0.00003 1.88025 A150 1.87716 -0.00000 -0.00000 -0.00002 -0.00003 1.87713 A151 1.95817 0.00050 -0.00066 0.00400 0.00334 1.96151 A152 1.95964 0.00008 0.00023 0.00057 0.00080 1.96044 A153 1.92685 -0.00020 -0.00038 -0.00173 -0.00211 1.92475 A154 1.86704 -0.00022 0.00025 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0.99673 D261 3.09832 0.00000 -0.00002 0.00006 0.00003 3.09836 D262 3.13897 -0.00000 -0.00001 -0.00005 -0.00005 3.13892 D263 -1.05465 -0.00000 -0.00000 -0.00003 -0.00003 -1.05468 D264 1.04702 -0.00000 -0.00002 -0.00005 -0.00007 1.04695 D265 1.05510 -0.00000 0.00004 -0.00007 -0.00003 1.05507 D266 -3.12971 -0.00000 0.00002 -0.00007 -0.00004 -3.12975 D267 -1.04625 -0.00000 0.00000 -0.00009 -0.00009 -1.04635 D268 -3.06288 -0.00000 0.00001 -0.00010 -0.00009 -3.06297 D269 -0.96451 -0.00000 -0.00001 -0.00010 -0.00010 -0.96461 D270 1.11895 -0.00001 -0.00003 -0.00012 -0.00015 1.11880 D271 -1.01272 0.00000 0.00000 -0.00003 -0.00003 -1.01274 D272 1.08565 0.00000 -0.00001 -0.00003 -0.00004 1.08562 D273 -3.11407 -0.00000 -0.00003 -0.00005 -0.00009 -3.11416 Item Value Threshold Converged? Maximum Force 0.048541 0.000450 NO RMS Force 0.003204 0.000300 NO Maximum Displacement 0.565387 0.001800 NO RMS Displacement 0.077493 0.001200 NO Predicted change in Energy=-3.078039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.051431 -0.548139 -0.013038 2 6 0 -5.392671 -1.958761 -0.522433 3 6 0 -4.458188 -2.352837 -1.665293 4 6 0 -2.957792 -2.205725 -1.321688 5 6 0 -2.605559 -0.737852 -0.908128 6 6 0 -3.562618 -0.359166 0.277988 7 35 0 -3.152949 -1.675312 1.886365 8 6 0 -3.307470 0.940207 0.932983 9 6 0 -1.858117 1.045030 1.397028 10 6 0 -0.864555 0.773328 0.244659 11 6 0 -1.122664 -0.596334 -0.435772 12 6 0 -0.072837 -0.862210 -1.542790 13 1 0 -0.196559 -1.887813 -1.914022 14 1 0 -0.243856 -0.207090 -2.402689 15 6 0 1.383664 -0.692283 -1.063107 16 1 0 2.065459 -0.862245 -1.907565 17 1 0 1.608973 -1.470479 -0.319009 18 6 0 1.614439 0.687796 -0.428645 19 6 0 0.580754 0.846937 0.719957 20 1 0 0.742134 -0.028034 1.374477 21 6 0 1.078264 2.069090 1.513103 22 1 0 0.751999 2.043077 2.557805 23 6 0 2.631656 2.003341 1.374908 24 6 0 2.933516 0.827875 0.393692 25 1 0 2.967566 -0.085786 1.005182 26 6 0 4.286966 0.866077 -0.375275 27 6 0 4.758303 2.268170 -0.804079 28 1 0 5.101589 2.854006 0.057501 29 1 0 5.597722 2.196961 -1.503678 30 1 0 3.970697 2.840348 -1.301046 31 6 0 5.382732 0.148400 0.448888 32 6 0 6.735789 -0.026549 -0.256180 33 6 0 7.717106 -0.881916 0.558913 34 6 0 9.134674 -1.006961 -0.034368 35 6 0 10.069842 -1.722042 0.952547 36 1 0 9.727833 -2.747882 1.143317 37 1 0 11.092382 -1.781571 0.560947 38 1 0 10.109011 -1.200477 1.916432 39 6 0 9.143415 -1.719747 -1.395474 40 1 0 8.546891 -1.187492 -2.144094 41 1 0 10.164293 -1.804678 -1.786691 42 1 0 8.737541 -2.736369 -1.305496 43 1 0 9.522896 0.012703 -0.185189 44 1 0 7.799686 -0.452304 1.568320 45 1 0 7.296709 -1.890673 0.694295 46 1 0 6.567005 -0.483377 -1.241521 47 1 0 7.193599 0.953668 -0.445944 48 1 0 5.535246 0.691405 1.394445 49 1 0 5.008630 -0.846779 0.729642 50 1 0 4.146253 0.273223 -1.293057 51 1 0 3.016558 2.952093 0.990491 52 1 0 3.118835 1.841958 2.342424 53 1 0 0.689465 3.001063 1.084259 54 6 0 1.494130 1.791798 -1.501586 55 1 0 0.513229 1.799206 -1.982866 56 1 0 1.653825 2.792543 -1.088137 57 1 0 2.238417 1.637090 -2.290877 58 1 0 -0.968071 -1.381729 0.315810 59 1 0 -1.032584 1.562151 -0.514753 60 1 0 -1.715492 0.287887 2.179998 61 1 0 -1.635683 2.005878 1.867609 62 1 0 -4.069345 1.056572 1.695048 63 35 0 -3.826250 2.486353 -0.263155 64 6 0 -2.841792 0.136774 -2.167060 65 1 0 -3.898700 0.209957 -2.432817 66 1 0 -2.461621 1.165887 -2.058764 67 1 0 -2.329276 -0.333348 -3.009092 68 1 0 -2.660202 -2.904249 -0.534175 69 1 0 -2.381814 -2.478434 -2.212653 70 1 0 -4.704943 -1.724151 -2.528516 71 1 0 -4.664564 -3.389950 -1.964718 72 1 0 -5.255328 -2.659620 0.304700 73 8 0 -6.763724 -1.932624 -0.919206 74 1 0 -6.993939 -2.822076 -1.229957 75 1 0 -5.333513 0.175190 -0.792040 76 1 0 -5.654555 -0.317480 0.869487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2259357 0.0427137 0.0402239 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4481.3352863082 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.11D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999919 -0.011309 -0.002051 -0.005520 Ang= -1.46 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.23519692 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0069 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 0.003960911 -0.004857624 0.012783555 2 6 0.000469342 0.001665151 -0.006349446 3 6 0.002144850 0.001110964 0.003581876 4 6 0.001824217 -0.004285113 -0.003284832 5 6 -0.003437932 0.002857261 0.010523859 6 6 0.005644709 -0.012901686 0.022825073 7 35 -0.002320795 -0.009547796 0.006393678 8 6 -0.004876603 0.011955202 -0.019147032 9 6 0.005099109 0.003763864 -0.007511299 10 6 -0.003715533 -0.009168548 -0.007489979 11 6 0.002974531 0.002720688 0.002379848 12 6 0.000220390 -0.001227334 0.004231789 13 1 0.000499112 -0.000486031 -0.000315861 14 1 0.000006574 -0.000159267 -0.000465928 15 6 -0.000372616 0.000319152 0.000735354 16 1 0.000060218 -0.000359496 0.000187414 17 1 0.000047037 0.000253514 -0.000272036 18 6 -0.000389599 0.001521374 -0.001175196 19 6 0.002740712 0.003964674 0.001356381 20 1 -0.000433897 -0.001079079 -0.000197355 21 6 0.000907279 -0.000166875 -0.000216662 22 1 0.000103007 0.000275941 -0.000195890 23 6 -0.000004625 0.000133282 -0.000078370 24 6 -0.000039487 -0.000069837 0.000022019 25 1 -0.000010279 0.000044897 0.000047964 26 6 -0.000011280 0.000033236 -0.000029618 27 6 0.000014549 0.000018929 0.000001581 28 1 0.000005140 0.000006362 -0.000012722 29 1 0.000021408 0.000003215 0.000006214 30 1 0.000028863 0.000071546 -0.000021529 31 6 0.000027475 -0.000015389 -0.000037907 32 6 -0.000004650 0.000005544 -0.000010692 33 6 0.000007547 0.000000722 -0.000004540 34 6 -0.000001361 0.000009295 -0.000007960 35 6 0.000003480 -0.000001455 -0.000000423 36 1 0.000000884 -0.000000534 0.000001937 37 1 0.000003906 0.000002495 0.000000980 38 1 0.000000322 -0.000002704 -0.000000908 39 6 -0.000007710 -0.000005771 0.000006910 40 1 -0.000002864 0.000007735 0.000000867 41 1 0.000007374 -0.000001426 0.000000169 42 1 0.000001988 0.000001783 0.000000734 43 1 0.000002962 -0.000000862 0.000002153 44 1 -0.000008144 0.000000529 0.000004543 45 1 0.000007105 -0.000003302 0.000002423 46 1 -0.000006135 0.000006813 0.000008261 47 1 0.000004341 -0.000000862 -0.000000751 48 1 -0.000010881 0.000001281 0.000005572 49 1 0.000012475 -0.000015025 0.000002103 50 1 0.000011490 0.000003193 0.000065402 51 1 -0.000014879 0.000072021 -0.000089243 52 1 -0.000018216 0.000056560 -0.000056973 53 1 -0.000160958 -0.000114717 0.000007808 54 6 -0.000008395 0.000682944 -0.000238593 55 1 0.000121256 -0.000423524 0.000150921 56 1 -0.000085827 0.000005207 0.000033856 57 1 0.000026874 -0.000061679 -0.000011289 58 1 -0.001320738 0.001137790 -0.002247903 59 1 -0.003346726 0.005458997 0.000898600 60 1 0.002067810 -0.002643019 -0.004411371 61 1 -0.000030050 -0.005558554 -0.002309765 62 1 -0.003553922 0.009235015 -0.007048625 63 35 -0.002249395 0.002848840 -0.005466833 64 6 0.001146946 -0.002289587 -0.009351159 65 1 0.001055887 0.000730396 -0.001769120 66 1 -0.000679959 -0.000974664 0.010200201 67 1 0.001217199 -0.000519896 0.000804033 68 1 -0.002318356 -0.000630561 -0.000330147 69 1 0.000556566 0.000877669 -0.000707717 70 1 0.000210349 -0.000446849 0.001943289 71 1 0.000127122 0.000316428 0.000509017 72 1 -0.003006802 0.002479854 0.001759159 73 8 0.001872959 -0.000198930 -0.001111024 74 1 -0.000253615 0.000253143 0.000079032 75 1 -0.002204209 0.001931821 0.001035495 76 1 -0.000359838 0.001372671 -0.000623375 ------------------------------------------------------------------- Cartesian Forces: Max 0.022825073 RMS 0.003444585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044010316 RMS 0.002714885 Search for a local minimum. Step number 5 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.71D-02 DEPred=-3.08D-02 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 1.4270D+00 2.2545D+00 Trust test= 5.55D-01 RLast= 7.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00236 0.00270 0.00283 0.00288 0.00290 Eigenvalues --- 0.00293 0.00443 0.00469 0.00484 0.00531 Eigenvalues --- 0.00551 0.00639 0.01211 0.01329 0.01358 Eigenvalues --- 0.01683 0.01784 0.02110 0.02213 0.02541 Eigenvalues --- 0.02935 0.03101 0.03109 0.03166 0.03184 Eigenvalues --- 0.03395 0.03473 0.03482 0.03565 0.03609 Eigenvalues --- 0.03721 0.03774 0.03900 0.04148 0.04215 Eigenvalues --- 0.04258 0.04538 0.04561 0.04648 0.04660 Eigenvalues --- 0.04691 0.04693 0.04753 0.04764 0.04774 Eigenvalues --- 0.04836 0.04879 0.04893 0.04945 0.05045 Eigenvalues --- 0.05087 0.05103 0.05178 0.05198 0.05213 Eigenvalues --- 0.05243 0.05338 0.05361 0.05399 0.05418 Eigenvalues --- 0.05443 0.05455 0.05465 0.05490 0.05551 Eigenvalues --- 0.05631 0.05682 0.05703 0.05745 0.05812 Eigenvalues --- 0.05867 0.06326 0.06378 0.06713 0.06813 Eigenvalues --- 0.06931 0.07210 0.07267 0.07354 0.07734 Eigenvalues --- 0.08020 0.08086 0.08152 0.08288 0.08338 Eigenvalues --- 0.08428 0.08441 0.08505 0.08754 0.08792 Eigenvalues --- 0.09016 0.09261 0.10077 0.10138 0.10459 Eigenvalues --- 0.10986 0.11092 0.11384 0.11964 0.12178 Eigenvalues --- 0.12517 0.12544 0.12695 0.13203 0.13883 Eigenvalues --- 0.14220 0.14849 0.15001 0.15919 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16026 0.16099 Eigenvalues --- 0.16669 0.16711 0.16784 0.17066 0.17109 Eigenvalues --- 0.17720 0.18071 0.18249 0.18920 0.19214 Eigenvalues --- 0.19420 0.21211 0.21730 0.21889 0.21943 Eigenvalues --- 0.21950 0.22781 0.24520 0.24779 0.25171 Eigenvalues --- 0.25632 0.25868 0.26591 0.26849 0.27021 Eigenvalues --- 0.27048 0.27365 0.27650 0.27831 0.27865 Eigenvalues --- 0.27928 0.28140 0.28184 0.28303 0.28357 Eigenvalues --- 0.28510 0.28831 0.28834 0.28862 0.28880 Eigenvalues --- 0.28890 0.28899 0.29451 0.30219 0.33228 Eigenvalues --- 0.33271 0.33363 0.33496 0.33523 0.33548 Eigenvalues --- 0.33555 0.33570 0.33665 0.33665 0.33670 Eigenvalues --- 0.33675 0.33721 0.33725 0.33753 0.33779 Eigenvalues --- 0.33782 0.33791 0.33861 0.33863 0.33867 Eigenvalues --- 0.33897 0.33950 0.33976 0.34010 0.34055 Eigenvalues --- 0.34061 0.34061 0.34072 0.34118 0.34123 Eigenvalues --- 0.34191 0.34200 0.34204 0.34217 0.34217 Eigenvalues --- 0.34224 0.34245 0.34292 0.34368 0.34392 Eigenvalues --- 0.34405 0.34469 0.34800 0.37577 0.41375 Eigenvalues --- 0.53351 0.68260 RFO step: Lambda=-1.64218225D-02 EMin= 2.29998731D-03 Quartic linear search produced a step of -0.23981. Iteration 1 RMS(Cart)= 0.06251590 RMS(Int)= 0.00158490 Iteration 2 RMS(Cart)= 0.00266880 RMS(Int)= 0.00047935 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00047934 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90661 -0.00309 -0.00163 -0.00189 -0.00339 2.90321 R2 2.88885 0.00278 -0.00551 0.01217 0.00658 2.89544 R3 2.07837 -0.00291 0.00000 -0.00577 -0.00577 2.07260 R4 2.06648 0.00060 0.00043 0.00076 0.00119 2.06767 R5 2.88744 0.00137 0.00199 0.00406 0.00681 2.89425 R6 2.06510 0.00417 0.00171 0.00737 0.00908 2.07418 R7 2.69768 -0.00091 -0.00022 -0.00124 -0.00146 2.69621 R8 2.92199 -0.00345 -0.00046 -0.00762 -0.00803 2.91396 R9 2.07120 -0.00022 0.00043 -0.00088 -0.00046 2.07074 R10 2.07685 0.00048 -0.00005 0.00124 0.00119 2.07804 R11 2.95774 -0.00101 0.00139 -0.00998 -0.00866 2.94908 R12 2.06722 0.00030 0.00071 0.00036 0.00108 2.06830 R13 2.07004 0.00021 -0.00039 0.00124 0.00085 2.07089 R14 2.96767 0.00276 0.01059 -0.01845 -0.00992 2.95775 R15 2.95313 0.00690 0.01500 -0.01223 0.00330 2.95643 R16 2.93102 0.00387 0.00066 0.00870 0.00936 2.94038 R17 4.00290 -0.00363 -0.01971 -0.01331 -0.03302 3.96987 R18 2.79174 0.04401 0.10773 0.03174 0.13910 2.93084 R19 2.88265 -0.00115 -0.03385 -0.00624 -0.04051 2.84214 R20 2.04819 0.00373 0.00377 0.00231 0.00609 2.05427 R21 3.82194 0.00025 -0.00561 -0.00904 -0.01465 3.80729 R22 2.92080 -0.00187 0.02115 -0.04198 -0.01944 2.90136 R23 2.07582 -0.00509 -0.00444 -0.00174 -0.00618 2.06964 R24 2.06504 0.00110 0.00253 -0.00101 0.00152 2.06656 R25 2.93095 0.01123 0.01438 0.00193 0.01584 2.94679 R26 2.87850 0.00441 -0.00110 0.01673 0.01550 2.89400 R27 2.09341 -0.00595 -0.00397 -0.00751 -0.01148 2.08193 R28 2.92652 0.00077 -0.00046 0.00299 0.00241 2.92894 R29 2.07493 0.00027 -0.00228 0.00559 0.00331 2.07824 R30 2.07438 -0.00023 -0.00048 0.00017 -0.00032 2.07407 R31 2.06824 0.00030 0.00046 -0.00012 0.00034 2.06858 R32 2.91555 0.00120 0.00063 -0.00106 -0.00026 2.91530 R33 2.07598 0.00010 0.00009 0.00011 0.00020 2.07618 R34 2.07873 0.00003 0.00001 0.00007 0.00008 2.07881 R35 2.90331 0.00145 0.00055 0.00199 0.00319 2.90650 R36 2.93554 0.00057 -0.00172 0.00333 0.00154 2.93708 R37 2.94932 0.00023 0.00003 0.00024 0.00026 2.94958 R38 2.91808 -0.00007 -0.00044 0.00064 0.00020 2.91828 R39 2.08728 -0.00067 0.00032 -0.00201 -0.00170 2.08559 R40 2.90935 0.00054 -0.00031 0.00271 0.00237 2.91173 R41 2.06882 0.00004 0.00011 -0.00006 0.00005 2.06887 R42 2.94970 -0.00021 -0.00008 -0.00018 -0.00017 2.94953 R43 2.07323 0.00006 0.00007 0.00005 0.00012 2.07335 R44 2.94920 -0.00018 0.00029 -0.00150 -0.00112 2.94807 R45 2.06669 0.00005 0.00006 0.00004 0.00010 2.06679 R46 2.06964 0.00006 0.00003 0.00011 0.00014 2.06978 R47 2.07858 0.00006 0.00001 0.00013 0.00014 2.07872 R48 2.94252 0.00014 -0.00008 0.00053 0.00045 2.94297 R49 2.91036 0.00004 -0.00003 0.00015 0.00012 2.91048 R50 2.92450 -0.00001 -0.00002 0.00000 -0.00002 2.92448 R51 2.08179 0.00005 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-0.00000 -0.00001 0.00013 0.00012 -0.92392 D245 1.20201 0.00000 0.00001 0.00007 0.00008 1.20208 D246 -3.07320 -0.00000 0.00001 0.00004 0.00005 -3.07314 D247 3.01036 -0.00001 0.00005 -0.00043 -0.00038 3.00998 D248 -1.10801 -0.00001 0.00005 -0.00045 -0.00040 -1.10841 D249 0.96256 -0.00001 0.00004 -0.00041 -0.00037 0.96220 D250 0.88336 -0.00000 0.00002 -0.00033 -0.00030 0.88306 D251 3.04818 -0.00001 0.00002 -0.00034 -0.00032 3.04786 D252 -1.16443 -0.00000 0.00001 -0.00030 -0.00029 -1.16472 D253 -1.11949 -0.00000 0.00003 -0.00032 -0.00029 -1.11978 D254 1.04534 -0.00001 0.00002 -0.00034 -0.00031 1.04502 D255 3.11591 -0.00000 0.00001 -0.00029 -0.00028 3.11563 D256 1.09284 -0.00000 -0.00000 -0.00002 -0.00002 1.09282 D257 -3.10076 -0.00000 -0.00001 0.00000 -0.00000 -3.10076 D258 -0.99913 -0.00000 0.00000 -0.00002 -0.00002 -0.99915 D259 -1.09286 0.00000 -0.00001 0.00003 0.00002 -1.09284 D260 0.99673 0.00000 -0.00002 0.00006 0.00004 0.99677 D261 3.09836 0.00000 -0.00001 0.00003 0.00002 3.09838 D262 3.13892 -0.00000 0.00001 -0.00003 -0.00002 3.13890 D263 -1.05468 0.00000 0.00001 -0.00001 -0.00000 -1.05468 D264 1.04695 -0.00000 0.00002 -0.00003 -0.00002 1.04693 D265 1.05507 -0.00000 0.00001 -0.00010 -0.00009 1.05498 D266 -3.12975 -0.00000 0.00001 -0.00011 -0.00009 -3.12985 D267 -1.04635 -0.00000 0.00002 -0.00012 -0.00010 -1.04644 D268 -3.06297 0.00000 0.00002 -0.00011 -0.00009 -3.06306 D269 -0.96461 0.00000 0.00002 -0.00012 -0.00010 -0.96471 D270 1.11880 0.00000 0.00004 -0.00014 -0.00010 1.11869 D271 -1.01274 -0.00000 0.00001 -0.00010 -0.00010 -1.01284 D272 1.08562 -0.00000 0.00001 -0.00011 -0.00010 1.08551 D273 -3.11416 -0.00000 0.00002 -0.00012 -0.00010 -3.11426 Item Value Threshold Converged? Maximum Force 0.044010 0.000450 NO RMS Force 0.002715 0.000300 NO Maximum Displacement 0.493319 0.001800 NO RMS Displacement 0.061954 0.001200 NO Predicted change in Energy=-1.253352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.042353 -0.562566 -0.085332 2 6 0 -5.366878 -1.988580 -0.555893 3 6 0 -4.375625 -2.460675 -1.623721 4 6 0 -2.901898 -2.266509 -1.213606 5 6 0 -2.585406 -0.779878 -0.859777 6 6 0 -3.568766 -0.365392 0.285200 7 35 0 -3.285785 -1.685686 1.894536 8 6 0 -3.258860 0.988072 0.976211 9 6 0 -1.810328 1.151569 1.346386 10 6 0 -0.863223 0.852339 0.175618 11 6 0 -1.107997 -0.582180 -0.384636 12 6 0 -0.066364 -0.941982 -1.474504 13 1 0 -0.195349 -1.992769 -1.764029 14 1 0 -0.240052 -0.355506 -2.382318 15 6 0 1.392486 -0.739088 -1.015660 16 1 0 2.069324 -0.980796 -1.846647 17 1 0 1.618351 -1.454420 -0.211041 18 6 0 1.631849 0.688060 -0.494543 19 6 0 0.594957 0.947052 0.633917 20 1 0 0.746689 0.122931 1.352132 21 6 0 1.106815 2.223315 1.329099 22 1 0 0.782886 2.282906 2.373179 23 6 0 2.659676 2.133561 1.199729 24 6 0 2.951085 0.880627 0.317117 25 1 0 2.974831 0.018663 1.000108 26 6 0 4.306733 0.843012 -0.448484 27 6 0 4.794518 2.200761 -0.987631 28 1 0 5.142359 2.850529 -0.175108 29 1 0 5.634775 2.064076 -1.676454 30 1 0 4.014709 2.739622 -1.531771 31 6 0 5.392986 0.183283 0.434566 32 6 0 6.746170 -0.061493 -0.249190 33 6 0 7.716653 -0.857374 0.636135 34 6 0 9.134642 -1.043729 0.060186 35 6 0 10.059986 -1.684921 1.105407 36 1 0 9.707462 -2.688536 1.377796 37 1 0 11.083018 -1.785817 0.723676 38 1 0 10.101475 -1.086988 2.023771 39 6 0 9.140284 -1.865038 -1.238344 40 1 0 8.551030 -1.389907 -2.029914 41 1 0 10.161382 -1.991158 -1.617718 42 1 0 8.724350 -2.867094 -1.067361 43 1 0 9.533218 -0.043452 -0.171679 44 1 0 7.800539 -0.348094 1.607677 45 1 0 7.285946 -1.847740 0.851336 46 1 0 6.575580 -0.595065 -1.194848 47 1 0 7.214308 0.895602 -0.516112 48 1 0 5.548491 0.799353 1.333718 49 1 0 5.007979 -0.782176 0.793448 50 1 0 4.162043 0.179187 -1.315747 51 1 0 3.054169 3.045319 0.742299 52 1 0 3.143808 2.045180 2.178221 53 1 0 0.725392 3.122292 0.828961 54 6 0 1.527473 1.704120 -1.652797 55 1 0 0.550162 1.681158 -2.141639 56 1 0 1.692988 2.733220 -1.318973 57 1 0 2.275675 1.481300 -2.421861 58 1 0 -0.943483 -1.292550 0.438635 59 1 0 -1.046746 1.587700 -0.623959 60 1 0 -1.608781 0.429880 2.145148 61 1 0 -1.623075 2.144232 1.765279 62 1 0 -3.930925 1.126157 1.819414 63 35 0 -3.833134 2.537313 -0.176698 64 6 0 -2.813107 0.048974 -2.156788 65 1 0 -3.865367 0.133203 -2.431009 66 1 0 -2.418951 1.065044 -2.089455 67 1 0 -2.305635 -0.460006 -2.981216 68 1 0 -2.644848 -2.912737 -0.368480 69 1 0 -2.272957 -2.578515 -2.055041 70 1 0 -4.582423 -1.900868 -2.542746 71 1 0 -4.558339 -3.518692 -1.861324 72 1 0 -5.298688 -2.651781 0.316033 73 8 0 -6.706939 -1.959440 -1.044846 74 1 0 -6.935012 -2.860805 -1.321121 75 1 0 -5.284971 0.137587 -0.893934 76 1 0 -5.682689 -0.303144 0.763115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2207661 0.0426076 0.0398925 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4465.1454731759 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.12D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999890 0.014690 0.001746 0.000984 Ang= 1.70 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.24408885 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0069 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 0.000418919 -0.000881112 0.000439765 2 6 0.000268132 0.002361572 -0.001755028 3 6 0.000761700 0.000665938 0.000875364 4 6 0.003669426 -0.002381139 -0.000716828 5 6 -0.001020959 0.002256559 0.004117585 6 6 -0.001168557 -0.002053862 -0.004161116 7 35 0.000388951 -0.001040943 -0.004396371 8 6 -0.005931416 -0.009121551 0.008702401 9 6 0.005819136 0.005843756 -0.000691136 10 6 0.000320418 0.003332660 0.000414919 11 6 0.003902407 -0.001182152 0.001569045 12 6 -0.000110382 0.001273997 0.002269402 13 1 0.000305708 -0.000009068 -0.000725401 14 1 -0.000073971 0.000124082 -0.000473752 15 6 0.000083709 0.000075785 0.000228516 16 1 0.000092396 -0.000098715 -0.000028379 17 1 0.000077622 0.000138433 -0.000173221 18 6 -0.000457356 0.000636146 -0.000279093 19 6 0.004200431 0.001855062 -0.000629734 20 1 -0.000868912 -0.000824835 -0.000308204 21 6 0.000363038 -0.000017138 -0.000042617 22 1 -0.000034027 0.000073017 -0.000187804 23 6 -0.000094337 0.000027009 -0.000008747 24 6 -0.000218892 -0.000106004 0.000030236 25 1 -0.000039160 0.000031108 0.000011371 26 6 0.000045761 -0.000051037 0.000070436 27 6 -0.000041088 0.000007345 -0.000000769 28 1 -0.000008143 0.000012621 -0.000003592 29 1 -0.000004426 0.000002657 0.000013541 30 1 0.000004919 0.000043758 -0.000021794 31 6 -0.000016491 0.000020265 -0.000009348 32 6 0.000001331 0.000006033 -0.000015222 33 6 -0.000009670 0.000001570 -0.000000957 34 6 0.000006243 0.000001805 -0.000000301 35 6 -0.000001471 0.000001798 -0.000002632 36 1 0.000000653 -0.000000543 -0.000000537 37 1 0.000000722 -0.000002943 0.000001229 38 1 0.000000438 0.000000735 0.000000243 39 6 -0.000003224 0.000001931 0.000002468 40 1 0.000004408 0.000013527 0.000003450 41 1 0.000004303 -0.000004291 -0.000000582 42 1 -0.000000631 -0.000000347 -0.000012322 43 1 0.000008015 -0.000003812 0.000008970 44 1 -0.000006507 0.000001493 0.000004779 45 1 0.000001893 -0.000007071 0.000006151 46 1 -0.000007989 0.000003628 0.000007497 47 1 0.000003079 -0.000013930 0.000000418 48 1 -0.000012150 -0.000007933 -0.000001854 49 1 0.000013561 -0.000007865 0.000004222 50 1 -0.000000211 0.000009465 0.000013020 51 1 0.000028884 -0.000008812 -0.000036278 52 1 -0.000031613 0.000009118 -0.000091751 53 1 -0.000106327 -0.000048344 0.000026377 54 6 -0.000211455 0.000349552 0.000155673 55 1 -0.000233989 -0.000429867 0.000263207 56 1 -0.000097068 -0.000023229 0.000015543 57 1 0.000007002 -0.000101507 -0.000025897 58 1 -0.001314992 -0.000066673 -0.002142521 59 1 -0.002480909 0.003384643 -0.000070847 60 1 -0.001078911 0.001633063 -0.000657237 61 1 0.000080787 -0.002841209 -0.000694007 62 1 -0.001502872 0.002826471 0.001816577 63 35 0.000667229 -0.001915233 -0.001061746 64 6 -0.000920149 -0.002217675 -0.002767438 65 1 0.000124843 0.000224516 -0.000577590 66 1 -0.000429524 -0.000363855 0.001857021 67 1 0.000214661 -0.000743780 -0.000085132 68 1 -0.000120124 -0.001117116 -0.000021254 69 1 -0.000170419 0.000687721 -0.000597170 70 1 0.000034703 -0.000629848 0.000930630 71 1 -0.000688670 0.000863209 -0.000068086 72 1 -0.000635722 -0.000358162 0.000748501 73 8 0.000535812 -0.000884146 -0.001078230 74 1 -0.000306424 0.000287913 -0.000077536 75 1 -0.001673637 0.000442626 0.000423780 76 1 -0.000328465 0.000033159 -0.000332284 ------------------------------------------------------------------- Cartesian Forces: Max 0.009121551 RMS 0.001493411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009656185 RMS 0.000853049 Search for a local minimum. Step number 6 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -8.89D-03 DEPred=-1.25D-02 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 2.4000D+00 1.7821D+00 Trust test= 7.09D-01 RLast= 5.94D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00233 Eigenvalues --- 0.00236 0.00270 0.00283 0.00288 0.00290 Eigenvalues --- 0.00293 0.00446 0.00480 0.00513 0.00545 Eigenvalues --- 0.00573 0.00643 0.01289 0.01329 0.01364 Eigenvalues --- 0.01692 0.01815 0.02119 0.02218 0.02564 Eigenvalues --- 0.02931 0.03096 0.03109 0.03165 0.03184 Eigenvalues --- 0.03395 0.03473 0.03488 0.03584 0.03647 Eigenvalues --- 0.03735 0.03779 0.03889 0.04149 0.04199 Eigenvalues --- 0.04250 0.04535 0.04568 0.04648 0.04661 Eigenvalues --- 0.04691 0.04693 0.04735 0.04759 0.04774 Eigenvalues --- 0.04802 0.04866 0.04879 0.04936 0.05036 Eigenvalues --- 0.05075 0.05091 0.05156 0.05191 0.05202 Eigenvalues --- 0.05241 0.05334 0.05339 0.05399 0.05419 Eigenvalues --- 0.05433 0.05444 0.05465 0.05490 0.05528 Eigenvalues --- 0.05605 0.05653 0.05678 0.05737 0.05751 Eigenvalues --- 0.05816 0.06239 0.06421 0.06784 0.06826 Eigenvalues --- 0.06951 0.07177 0.07244 0.07266 0.07663 Eigenvalues --- 0.08024 0.08134 0.08161 0.08288 0.08297 Eigenvalues --- 0.08409 0.08440 0.08474 0.08755 0.08795 Eigenvalues --- 0.09087 0.09374 0.10090 0.10144 0.10543 Eigenvalues --- 0.11037 0.11254 0.11426 0.11960 0.12178 Eigenvalues --- 0.12517 0.12545 0.12620 0.13178 0.13765 Eigenvalues --- 0.14107 0.14948 0.15033 0.15940 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16026 0.16187 Eigenvalues --- 0.16669 0.16718 0.16776 0.17066 0.17234 Eigenvalues --- 0.17724 0.17962 0.18208 0.18972 0.19231 Eigenvalues --- 0.19971 0.21332 0.21889 0.21943 0.21950 Eigenvalues --- 0.21961 0.22890 0.24727 0.24888 0.24950 Eigenvalues --- 0.25771 0.26303 0.26588 0.26743 0.27041 Eigenvalues --- 0.27347 0.27502 0.27825 0.27865 0.27925 Eigenvalues --- 0.27994 0.28164 0.28227 0.28356 0.28510 Eigenvalues --- 0.28666 0.28831 0.28862 0.28874 0.28880 Eigenvalues --- 0.28899 0.29315 0.29420 0.30303 0.33197 Eigenvalues --- 0.33269 0.33385 0.33496 0.33523 0.33548 Eigenvalues --- 0.33570 0.33634 0.33655 0.33665 0.33665 Eigenvalues --- 0.33670 0.33679 0.33725 0.33743 0.33773 Eigenvalues --- 0.33782 0.33791 0.33863 0.33867 0.33897 Eigenvalues --- 0.33941 0.33976 0.34010 0.34050 0.34055 Eigenvalues --- 0.34061 0.34061 0.34114 0.34123 0.34188 Eigenvalues --- 0.34191 0.34200 0.34211 0.34217 0.34224 Eigenvalues --- 0.34243 0.34290 0.34292 0.34368 0.34387 Eigenvalues --- 0.34421 0.34469 0.34789 0.37241 0.41377 Eigenvalues --- 0.53351 0.67142 RFO step: Lambda=-3.28854775D-03 EMin= 2.29994084D-03 Quartic linear search produced a step of -0.06017. Iteration 1 RMS(Cart)= 0.05589692 RMS(Int)= 0.00104265 Iteration 2 RMS(Cart)= 0.00196933 RMS(Int)= 0.00009083 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00009082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90321 -0.00075 0.00020 -0.00655 -0.00617 2.89704 R2 2.89544 -0.00042 -0.00040 -0.00081 -0.00118 2.89425 R3 2.07260 -0.00125 0.00035 -0.00515 -0.00480 2.06780 R4 2.06767 0.00041 -0.00007 0.00142 0.00134 2.06901 R5 2.89425 0.00172 -0.00041 0.00670 0.00654 2.90079 R6 2.07418 0.00046 -0.00055 0.00346 0.00291 2.07709 R7 2.69621 0.00028 0.00009 0.00018 0.00026 2.69648 R8 2.91396 -0.00042 0.00048 -0.00173 -0.00127 2.91269 R9 2.07074 0.00020 0.00003 0.00038 0.00041 2.07115 R10 2.07804 -0.00013 -0.00007 -0.00011 -0.00018 2.07786 R11 2.94908 -0.00096 0.00052 -0.00109 -0.00073 2.94835 R12 2.06830 -0.00084 -0.00006 -0.00227 -0.00233 2.06596 R13 2.07089 -0.00037 -0.00005 -0.00091 -0.00096 2.06993 R14 2.95775 0.00290 0.00060 0.00871 0.00908 2.96683 R15 2.95643 0.00556 -0.00020 0.01878 0.01853 2.97496 R16 2.94038 0.00237 -0.00056 0.01072 0.01016 2.95054 R17 3.96987 -0.00302 0.00199 -0.01380 -0.01181 3.95806 R18 2.93084 -0.00678 -0.00837 0.00243 -0.00604 2.92481 R19 2.84214 0.00966 0.00244 0.02057 0.02306 2.86520 R20 2.05427 0.00123 -0.00037 0.00533 0.00497 2.05924 R21 3.80729 0.00225 0.00088 0.01388 0.01476 3.82205 R22 2.90136 0.00060 0.00117 0.00468 0.00582 2.90718 R23 2.06964 0.00136 0.00037 0.00059 0.00096 2.07060 R24 2.06656 0.00014 -0.00009 0.00090 0.00081 2.06737 R25 2.94679 0.00089 -0.00095 0.01417 0.01334 2.96013 R26 2.89400 0.00201 -0.00093 0.01026 0.00928 2.90328 R27 2.08193 -0.00356 0.00069 -0.01321 -0.01252 2.06941 R28 2.92894 0.00070 -0.00015 0.00184 0.00175 2.93068 R29 2.07824 -0.00046 -0.00020 -0.00128 -0.00148 2.07676 R30 2.07407 -0.00070 0.00002 -0.00200 -0.00198 2.07209 R31 2.06858 0.00004 -0.00002 0.00027 0.00025 2.06883 R32 2.91530 0.00063 0.00002 0.00161 0.00167 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0.00049 0.00048 -0.92344 D245 1.20208 0.00000 -0.00000 0.00051 0.00051 1.20259 D246 -3.07314 0.00001 -0.00000 0.00051 0.00051 -3.07263 D247 3.00998 0.00000 0.00002 -0.00028 -0.00025 3.00972 D248 -1.10841 0.00000 0.00002 -0.00027 -0.00024 -1.10865 D249 0.96220 -0.00000 0.00002 -0.00031 -0.00029 0.96191 D250 0.88306 0.00000 0.00002 -0.00029 -0.00028 0.88278 D251 3.04786 -0.00000 0.00002 -0.00029 -0.00027 3.04759 D252 -1.16472 -0.00000 0.00002 -0.00032 -0.00031 -1.16503 D253 -1.11978 -0.00000 0.00002 -0.00033 -0.00031 -1.12009 D254 1.04502 -0.00000 0.00002 -0.00032 -0.00030 1.04472 D255 3.11563 -0.00001 0.00002 -0.00036 -0.00034 3.11529 D256 1.09282 0.00000 0.00000 -0.00003 -0.00003 1.09279 D257 -3.10076 -0.00000 0.00000 -0.00006 -0.00006 -3.10082 D258 -0.99915 0.00000 0.00000 -0.00006 -0.00006 -0.99921 D259 -1.09284 -0.00000 -0.00000 -0.00009 -0.00009 -1.09293 D260 0.99677 -0.00001 -0.00000 -0.00012 -0.00012 0.99664 D261 3.09838 -0.00001 -0.00000 -0.00012 -0.00012 3.09826 D262 3.13890 0.00000 0.00000 0.00003 0.00004 3.13893 D263 -1.05468 0.00000 0.00000 0.00000 0.00000 -1.05468 D264 1.04693 0.00000 0.00000 0.00001 0.00001 1.04694 D265 1.05498 0.00000 0.00001 0.00013 0.00014 1.05512 D266 -3.12985 -0.00000 0.00001 0.00009 0.00010 -3.12975 D267 -1.04644 0.00000 0.00001 0.00013 0.00013 -1.04631 D268 -3.06306 0.00000 0.00001 0.00018 0.00018 -3.06288 D269 -0.96471 0.00000 0.00001 0.00013 0.00014 -0.96457 D270 1.11869 0.00000 0.00001 0.00017 0.00018 1.11887 D271 -1.01284 -0.00000 0.00001 0.00010 0.00010 -1.01274 D272 1.08551 -0.00000 0.00001 0.00005 0.00006 1.08557 D273 -3.11426 -0.00000 0.00001 0.00009 0.00010 -3.11417 Item Value Threshold Converged? Maximum Force 0.009656 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.306518 0.001800 NO RMS Displacement 0.056086 0.001200 NO Predicted change in Energy=-1.966841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.042920 -0.654666 -0.025102 2 6 0 -5.317109 -2.079429 -0.520183 3 6 0 -4.360802 -2.486666 -1.649768 4 6 0 -2.878596 -2.223228 -1.319072 5 6 0 -2.599857 -0.747701 -0.895581 6 6 0 -3.566875 -0.393889 0.289548 7 35 0 -3.184565 -1.687732 1.891670 8 6 0 -3.284904 0.959198 0.986075 9 6 0 -1.822768 1.178154 1.322343 10 6 0 -0.862036 0.898707 0.153749 11 6 0 -1.110536 -0.532201 -0.433155 12 6 0 -0.058883 -0.897457 -1.512855 13 1 0 -0.189231 -1.944413 -1.811539 14 1 0 -0.217336 -0.302166 -2.417872 15 6 0 1.396139 -0.704068 -1.035174 16 1 0 2.079558 -0.947660 -1.860384 17 1 0 1.611302 -1.420909 -0.228985 18 6 0 1.639395 0.722028 -0.510701 19 6 0 0.601262 0.988958 0.613076 20 1 0 0.740154 0.167842 1.336246 21 6 0 1.117381 2.266182 1.304583 22 1 0 0.791567 2.333240 2.347771 23 6 0 2.669963 2.168825 1.180755 24 6 0 2.956929 0.910245 0.304740 25 1 0 2.973042 0.050922 0.991395 26 6 0 4.315249 0.861037 -0.455510 27 6 0 4.817060 2.214661 -0.992058 28 1 0 5.167621 2.860753 -0.177747 29 1 0 5.658759 2.070727 -1.677638 30 1 0 4.044423 2.761010 -1.538823 31 6 0 5.392335 0.192665 0.432242 32 6 0 6.746667 -0.061971 -0.245642 33 6 0 7.707436 -0.865389 0.643471 34 6 0 9.126641 -1.061521 0.073683 35 6 0 10.042828 -1.709694 1.122651 36 1 0 9.682010 -2.710900 1.393033 37 1 0 11.066766 -1.817688 0.745316 38 1 0 10.084560 -1.112458 2.041457 39 6 0 9.132297 -1.882257 -1.225197 40 1 0 8.550075 -1.402584 -2.019201 41 1 0 10.154164 -2.015499 -1.600048 42 1 0 8.708432 -2.881365 -1.056559 43 1 0 9.533331 -0.064017 -0.155998 44 1 0 7.790613 -0.357394 1.615749 45 1 0 7.268650 -1.852785 0.856013 46 1 0 6.576192 -0.593975 -1.192201 47 1 0 7.222987 0.891725 -0.510254 48 1 0 5.548365 0.807191 1.332366 49 1 0 4.998387 -0.770020 0.788841 50 1 0 4.168792 0.198105 -1.323183 51 1 0 3.070275 3.076518 0.720125 52 1 0 3.150507 2.083210 2.161324 53 1 0 0.740805 3.164365 0.799339 54 6 0 1.536442 1.736830 -1.669310 55 1 0 0.558822 1.710823 -2.159240 56 1 0 1.698780 2.766403 -1.335446 57 1 0 2.285538 1.515181 -2.437828 58 1 0 -0.946646 -1.232300 0.397957 59 1 0 -1.039640 1.650079 -0.622849 60 1 0 -1.578288 0.477336 2.128367 61 1 0 -1.689124 2.186998 1.723865 62 1 0 -3.922384 1.072833 1.862522 63 35 0 -3.939342 2.502737 -0.145238 64 6 0 -2.895780 0.146569 -2.140791 65 1 0 -3.959291 0.234373 -2.362446 66 1 0 -2.514710 1.158823 -2.037516 67 1 0 -2.422060 -0.307229 -3.016686 68 1 0 -2.555135 -2.895061 -0.519551 69 1 0 -2.274083 -2.465681 -2.199752 70 1 0 -4.651199 -1.937838 -2.552921 71 1 0 -4.499701 -3.552310 -1.882445 72 1 0 -5.188673 -2.763594 0.330433 73 8 0 -6.677269 -2.086452 -0.951461 74 1 0 -6.886909 -2.990875 -1.231881 75 1 0 -5.361967 0.052564 -0.796710 76 1 0 -5.654941 -0.449384 0.859227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2194516 0.0425961 0.0398457 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4459.4696447986 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.12D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001353 -0.001189 -0.002374 Ang= -0.34 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.24535710 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0069 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 0.000606511 0.000773585 -0.000906220 2 6 0.000383452 0.000905883 -0.001085070 3 6 0.000490219 0.000323724 -0.001047496 4 6 -0.000724942 0.000881528 -0.001836680 5 6 0.000154537 0.001242351 -0.000756503 6 6 -0.000836685 -0.000147948 -0.003727386 7 35 0.001640038 -0.001076760 0.000135335 8 6 -0.001074075 -0.004996167 0.005237850 9 6 0.003781817 0.004244121 -0.000093441 10 6 -0.000502028 0.000238717 0.002225623 11 6 0.001153916 -0.000023051 0.000855223 12 6 -0.001427403 -0.000245716 0.000264584 13 1 -0.000133966 0.000061550 -0.000303646 14 1 0.000049256 -0.001064322 -0.000056353 15 6 0.000173794 -0.000109816 -0.000225905 16 1 0.000011420 0.000055438 -0.000055992 17 1 -0.000075441 -0.000128520 0.000029982 18 6 -0.000536669 -0.000207674 0.000342500 19 6 0.000436299 0.000210937 0.000352090 20 1 -0.000339820 0.000033715 -0.000040235 21 6 -0.000291064 -0.000245554 -0.000032569 22 1 -0.000093131 -0.000148815 0.000041692 23 6 -0.000019844 -0.000097902 0.000078332 24 6 -0.000100137 -0.000064754 0.000019281 25 1 -0.000068711 -0.000045301 -0.000022692 26 6 0.000073789 -0.000070733 0.000049716 27 6 -0.000024161 -0.000007793 0.000066860 28 1 -0.000015206 -0.000008666 0.000001241 29 1 -0.000008872 -0.000025508 -0.000001472 30 1 -0.000058070 -0.000142496 0.000001631 31 6 -0.000004601 0.000029677 0.000037106 32 6 0.000005287 0.000012972 -0.000005886 33 6 -0.000006848 0.000001383 -0.000001204 34 6 0.000001688 0.000001591 -0.000004384 35 6 -0.000003416 0.000001653 -0.000001455 36 1 -0.000000819 0.000001329 -0.000000171 37 1 -0.000000619 -0.000001451 0.000000551 38 1 -0.000000204 0.000000731 0.000001039 39 6 -0.000005518 0.000000969 0.000004269 40 1 0.000001724 -0.000002929 -0.000000153 41 1 -0.000001217 -0.000000248 -0.000001128 42 1 -0.000000096 -0.000000874 -0.000000843 43 1 -0.000000791 -0.000003521 -0.000000492 44 1 -0.000001057 0.000002985 0.000005113 45 1 0.000003840 -0.000001877 0.000000465 46 1 -0.000001356 -0.000001166 0.000006135 47 1 -0.000000717 0.000002579 0.000010004 48 1 -0.000011991 -0.000008909 0.000002082 49 1 0.000006704 0.000001137 0.000005465 50 1 0.000020388 -0.000003420 -0.000053165 51 1 0.000023413 -0.000018730 0.000038995 52 1 -0.000004252 -0.000021695 -0.000000756 53 1 -0.000058495 0.000016568 0.000020859 54 6 0.000085043 -0.000115641 -0.000144046 55 1 -0.000026131 0.000162921 -0.000066506 56 1 0.000085753 -0.000010291 -0.000016732 57 1 0.000067758 -0.000010328 -0.000064946 58 1 -0.000473592 -0.000188824 -0.000081068 59 1 0.000227450 -0.000678052 -0.001158212 60 1 -0.001995247 0.000798267 -0.001316903 61 1 0.001331769 -0.000951259 -0.000358648 62 1 0.000467791 0.000887031 0.002413632 63 35 -0.002032797 -0.000172655 -0.001277055 64 6 0.000472886 0.000452026 0.001849919 65 1 -0.000486829 -0.000306257 0.000711226 66 1 0.000601658 0.000532570 -0.000944953 67 1 0.000558688 0.000383229 0.000447106 68 1 -0.000686592 0.001286629 0.000537877 69 1 -0.000372446 0.000046165 -0.000432414 70 1 -0.000195809 -0.000621904 -0.000507438 71 1 -0.000255451 0.000655239 -0.000109581 72 1 0.000452829 -0.000514563 0.000340038 73 8 -0.000013512 -0.001016512 0.000471001 74 1 -0.000422844 -0.000103900 0.000123595 75 1 -0.000061580 -0.000670026 -0.000174897 76 1 0.000085335 0.000033327 0.000186277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005237850 RMS 0.000853262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004956441 RMS 0.000551723 Search for a local minimum. Step number 7 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.27D-03 DEPred=-1.97D-03 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 2.9972D+00 1.1820D+00 Trust test= 6.45D-01 RLast= 3.94D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00236 Eigenvalues --- 0.00236 0.00270 0.00283 0.00288 0.00290 Eigenvalues --- 0.00293 0.00447 0.00479 0.00523 0.00538 Eigenvalues --- 0.00568 0.00865 0.01248 0.01331 0.01373 Eigenvalues --- 0.01694 0.01811 0.02104 0.02206 0.02536 Eigenvalues --- 0.02921 0.03097 0.03113 0.03166 0.03185 Eigenvalues --- 0.03321 0.03395 0.03472 0.03542 0.03589 Eigenvalues --- 0.03696 0.03754 0.03924 0.04144 0.04182 Eigenvalues --- 0.04232 0.04495 0.04533 0.04623 0.04648 Eigenvalues --- 0.04691 0.04693 0.04730 0.04740 0.04759 Eigenvalues --- 0.04774 0.04833 0.04880 0.04943 0.05032 Eigenvalues --- 0.05076 0.05092 0.05127 0.05186 0.05201 Eigenvalues --- 0.05239 0.05282 0.05338 0.05399 0.05413 Eigenvalues --- 0.05444 0.05448 0.05465 0.05490 0.05511 Eigenvalues --- 0.05554 0.05601 0.05637 0.05713 0.05799 Eigenvalues --- 0.05857 0.06241 0.06481 0.06827 0.06867 Eigenvalues --- 0.06959 0.07204 0.07236 0.07259 0.07957 Eigenvalues --- 0.08052 0.08155 0.08289 0.08333 0.08383 Eigenvalues --- 0.08446 0.08491 0.08734 0.08754 0.08792 Eigenvalues --- 0.09138 0.09400 0.10097 0.10392 0.10629 Eigenvalues --- 0.11112 0.11304 0.11537 0.11970 0.12179 Eigenvalues --- 0.12517 0.12543 0.12884 0.13259 0.13788 Eigenvalues --- 0.14450 0.14961 0.15159 0.15948 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.16051 0.16392 Eigenvalues --- 0.16669 0.16712 0.16773 0.17066 0.17427 Eigenvalues --- 0.17718 0.17980 0.18256 0.18975 0.19227 Eigenvalues --- 0.19815 0.21480 0.21889 0.21943 0.21949 Eigenvalues --- 0.22012 0.22938 0.24691 0.24874 0.25333 Eigenvalues --- 0.25721 0.26197 0.26604 0.26904 0.27042 Eigenvalues --- 0.27234 0.27529 0.27762 0.27864 0.27892 Eigenvalues --- 0.28004 0.28099 0.28188 0.28356 0.28370 Eigenvalues --- 0.28511 0.28723 0.28831 0.28862 0.28880 Eigenvalues --- 0.28899 0.29140 0.29505 0.30276 0.33207 Eigenvalues --- 0.33270 0.33357 0.33496 0.33523 0.33548 Eigenvalues --- 0.33550 0.33570 0.33665 0.33665 0.33670 Eigenvalues --- 0.33673 0.33712 0.33725 0.33729 0.33778 Eigenvalues --- 0.33782 0.33791 0.33863 0.33867 0.33897 Eigenvalues --- 0.33907 0.33976 0.34010 0.34016 0.34055 Eigenvalues --- 0.34061 0.34061 0.34071 0.34122 0.34124 Eigenvalues --- 0.34191 0.34200 0.34207 0.34217 0.34224 Eigenvalues --- 0.34245 0.34292 0.34330 0.34368 0.34395 Eigenvalues --- 0.34461 0.34501 0.34857 0.37091 0.41422 Eigenvalues --- 0.53352 0.65378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.51327932D-03. DidBck=F Rises=F RFO-DIIS coefs: 0.89955 0.10045 Iteration 1 RMS(Cart)= 0.03461537 RMS(Int)= 0.00040871 Iteration 2 RMS(Cart)= 0.00071585 RMS(Int)= 0.00004967 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89704 -0.00096 0.00062 -0.00294 -0.00232 2.89472 R2 2.89425 -0.00091 0.00012 -0.00174 -0.00161 2.89265 R3 2.06780 0.00060 0.00048 -0.00073 -0.00024 2.06756 R4 2.06901 -0.00013 -0.00013 0.00024 0.00010 2.06911 R5 2.90079 -0.00096 -0.00066 0.00151 0.00093 2.90172 R6 2.07709 -0.00045 -0.00029 -0.00044 -0.00073 2.07636 R7 2.69648 0.00129 -0.00003 0.00304 0.00301 2.69949 R8 2.91269 -0.00030 0.00013 -0.00061 -0.00050 2.91219 R9 2.07115 0.00059 -0.00004 0.00151 0.00147 2.07262 R10 2.07786 -0.00014 0.00002 -0.00054 -0.00052 2.07735 R11 2.94835 -0.00284 0.00007 -0.01036 -0.01028 2.93807 R12 2.06596 0.00154 0.00023 0.00209 0.00232 2.06829 R13 2.06993 -0.00048 0.00010 -0.00173 -0.00164 2.06830 R14 2.96683 -0.00059 -0.00091 -0.00117 -0.00228 2.96455 R15 2.97496 -0.00290 -0.00186 -0.00540 -0.00738 2.96758 R16 2.95054 -0.00109 -0.00102 0.00049 -0.00053 2.95000 R17 3.95806 -0.00153 0.00119 -0.00888 -0.00769 3.95036 R18 2.92481 -0.00496 0.00061 -0.05521 -0.05469 2.87011 R19 2.86520 0.00439 -0.00232 0.01373 0.01154 2.87674 R20 2.05924 -0.00079 -0.00050 -0.00158 -0.00208 2.05716 R21 3.82205 0.00044 -0.00148 0.00700 0.00552 3.82757 R22 2.90718 -0.00066 -0.00058 -0.00886 -0.00934 2.89784 R23 2.07060 0.00084 -0.00010 0.00421 0.00411 2.07472 R24 2.06737 0.00002 -0.00008 -0.00043 -0.00051 2.06686 R25 2.96013 -0.00134 -0.00134 -0.00454 -0.00581 2.95432 R26 2.90328 -0.00112 -0.00093 0.00067 -0.00025 2.90303 R27 2.06941 0.00120 0.00126 -0.00027 0.00099 2.07040 R28 2.93068 -0.00177 -0.00018 -0.00346 -0.00366 2.92703 R29 2.07676 0.00006 0.00015 -0.00096 -0.00081 2.07595 R30 2.07209 -0.00032 0.00020 -0.00169 -0.00149 2.07060 R31 2.06883 0.00085 -0.00002 0.00214 0.00212 2.07094 R32 2.91696 -0.00011 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-0.00005 -0.00002 -0.00007 -0.92351 D245 1.20259 -0.00000 -0.00005 0.00006 0.00001 1.20260 D246 -3.07263 -0.00000 -0.00005 0.00005 0.00000 -3.07263 D247 3.00972 -0.00000 0.00003 -0.00055 -0.00053 3.00920 D248 -1.10865 -0.00000 0.00002 -0.00060 -0.00058 -1.10923 D249 0.96191 -0.00000 0.00003 -0.00059 -0.00056 0.96135 D250 0.88278 -0.00000 0.00003 -0.00064 -0.00061 0.88217 D251 3.04759 -0.00000 0.00003 -0.00069 -0.00066 3.04693 D252 -1.16503 -0.00000 0.00003 -0.00068 -0.00065 -1.16568 D253 -1.12009 -0.00000 0.00003 -0.00062 -0.00059 -1.12068 D254 1.04472 -0.00000 0.00003 -0.00067 -0.00064 1.04408 D255 3.11529 -0.00000 0.00003 -0.00067 -0.00063 3.11466 D256 1.09279 -0.00000 0.00000 -0.00010 -0.00010 1.09269 D257 -3.10082 -0.00000 0.00001 -0.00012 -0.00012 -3.10094 D258 -0.99921 -0.00000 0.00001 -0.00012 -0.00011 -0.99932 D259 -1.09293 0.00000 0.00001 -0.00006 -0.00006 -1.09299 D260 0.99664 0.00000 0.00001 -0.00008 -0.00007 0.99657 D261 3.09826 0.00000 0.00001 -0.00008 -0.00007 3.09819 D262 3.13893 -0.00000 -0.00000 -0.00005 -0.00005 3.13888 D263 -1.05468 -0.00000 -0.00000 -0.00007 -0.00007 -1.05475 D264 1.04694 -0.00000 -0.00000 -0.00006 -0.00007 1.04687 D265 1.05512 0.00000 -0.00001 0.00017 0.00015 1.05528 D266 -3.12975 0.00000 -0.00001 0.00014 0.00013 -3.12962 D267 -1.04631 0.00000 -0.00001 0.00016 0.00015 -1.04616 D268 -3.06288 -0.00000 -0.00002 0.00012 0.00010 -3.06278 D269 -0.96457 -0.00000 -0.00001 0.00009 0.00008 -0.96449 D270 1.11887 -0.00000 -0.00002 0.00011 0.00009 1.11896 D271 -1.01274 0.00000 -0.00001 0.00012 0.00011 -1.01262 D272 1.08557 0.00000 -0.00001 0.00010 0.00010 1.08567 D273 -3.11417 0.00000 -0.00001 0.00012 0.00011 -3.11406 Item Value Threshold Converged? Maximum Force 0.004956 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.204527 0.001800 NO RMS Displacement 0.034734 0.001200 NO Predicted change in Energy=-8.101217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.040836 -0.599867 -0.066468 2 6 0 -5.336720 -2.027920 -0.535076 3 6 0 -4.346126 -2.501658 -1.608452 4 6 0 -2.870429 -2.256072 -1.238468 5 6 0 -2.581440 -0.773110 -0.871618 6 6 0 -3.567452 -0.373101 0.281129 7 35 0 -3.259994 -1.653293 1.904869 8 6 0 -3.275218 0.947052 0.972896 9 6 0 -1.806988 1.168935 1.308270 10 6 0 -0.847197 0.878274 0.148166 11 6 0 -1.095404 -0.560596 -0.410518 12 6 0 -0.043879 -0.958294 -1.476009 13 1 0 -0.173152 -2.013001 -1.743354 14 1 0 -0.205931 -0.389820 -2.398810 15 6 0 1.411061 -0.748989 -1.004500 16 1 0 2.095027 -1.009779 -1.824050 17 1 0 1.628847 -1.445725 -0.181664 18 6 0 1.650446 0.689501 -0.514184 19 6 0 0.615955 0.981397 0.604799 20 1 0 0.752484 0.180565 1.350641 21 6 0 1.127467 2.277986 1.262007 22 1 0 0.803096 2.370887 2.303716 23 6 0 2.679843 2.183314 1.135776 24 6 0 2.968820 0.902896 0.292408 25 1 0 2.990133 0.061858 1.001235 26 6 0 4.323805 0.839432 -0.472364 27 6 0 4.812871 2.180192 -1.050930 28 1 0 5.163491 2.852115 -0.257816 29 1 0 5.651350 2.022345 -1.737361 30 1 0 4.032726 2.704897 -1.608424 31 6 0 5.409242 0.204055 0.429464 32 6 0 6.762043 -0.062385 -0.246938 33 6 0 7.731558 -0.833529 0.661066 34 6 0 9.149337 -1.038242 0.090738 35 6 0 10.074200 -1.649042 1.154420 36 1 0 9.720680 -2.643743 1.456583 37 1 0 11.097026 -1.762336 0.775636 38 1 0 10.116535 -1.024117 2.054593 39 6 0 9.154104 -1.897731 -1.182829 40 1 0 8.565473 -1.445669 -1.988220 41 1 0 10.175059 -2.036210 -1.558262 42 1 0 8.737009 -2.893756 -0.982171 43 1 0 9.548889 -0.045718 -0.170821 44 1 0 7.816053 -0.296553 1.617527 45 1 0 7.299598 -1.816743 0.904706 46 1 0 6.590513 -0.623217 -1.176518 47 1 0 7.231378 0.885849 -0.541882 48 1 0 5.565397 0.845679 1.310455 49 1 0 5.022929 -0.750144 0.815966 50 1 0 4.177499 0.150772 -1.319744 51 1 0 3.075008 3.079746 0.649344 52 1 0 3.163831 2.126167 2.116715 53 1 0 0.745430 3.160902 0.734568 54 6 0 1.538702 1.675873 -1.696359 55 1 0 0.557949 1.634761 -2.179272 56 1 0 1.699399 2.713748 -1.388389 57 1 0 2.283914 1.438536 -2.464043 58 1 0 -0.943416 -1.237649 0.441129 59 1 0 -1.027639 1.622253 -0.635603 60 1 0 -1.565578 0.480860 2.129027 61 1 0 -1.682216 2.184966 1.693464 62 1 0 -3.900174 1.051962 1.858036 63 35 0 -3.939451 2.499645 -0.145471 64 6 0 -2.855987 0.073820 -2.153916 65 1 0 -3.916631 0.155276 -2.392902 66 1 0 -2.469038 1.090109 -2.080927 67 1 0 -2.370994 -0.415277 -3.005143 68 1 0 -2.588976 -2.898213 -0.398022 69 1 0 -2.239925 -2.545910 -2.084859 70 1 0 -4.596952 -1.990886 -2.546071 71 1 0 -4.497400 -3.575018 -1.791319 72 1 0 -5.269497 -2.692812 0.337090 73 8 0 -6.677867 -2.005188 -1.026446 74 1 0 -6.911327 -2.912557 -1.277208 75 1 0 -5.326465 0.098777 -0.858539 76 1 0 -5.668587 -0.362140 0.798563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2218455 0.0423635 0.0397100 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4461.2354808831 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.11D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999975 0.006924 0.000890 0.000549 Ang= 0.80 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.24578058 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0069 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 -0.000045129 0.000398321 0.000560167 2 6 -0.000128548 0.000054397 -0.000219985 3 6 0.000476333 -0.000226303 0.000454236 4 6 -0.000682340 0.000087631 -0.000263591 5 6 0.000700865 -0.000921844 -0.000036614 6 6 0.000948267 -0.001535201 0.005570257 7 35 0.000693339 0.001568791 0.001332942 8 6 -0.001608757 -0.000447284 -0.006975350 9 6 0.000031960 0.002713078 -0.000191968 10 6 0.000804900 0.000414632 0.001056446 11 6 -0.001094271 0.000337772 -0.000183296 12 6 -0.000545453 -0.000722048 -0.000421172 13 1 -0.000037555 0.000085478 0.000133956 14 1 -0.000006726 -0.000042771 0.000199855 15 6 0.000047859 -0.000064573 -0.000162325 16 1 -0.000080345 -0.000000633 -0.000011187 17 1 -0.000084550 -0.000083875 0.000060588 18 6 -0.000354239 -0.000052716 0.000226204 19 6 -0.000665854 -0.000744621 0.000254005 20 1 0.000181847 0.000342521 0.000170886 21 6 -0.000186352 -0.000138715 0.000018556 22 1 -0.000007131 -0.000061016 0.000088383 23 6 0.000018829 0.000035721 -0.000032842 24 6 0.000197160 0.000034271 -0.000053108 25 1 -0.000016205 -0.000020584 -0.000000873 26 6 -0.000003417 0.000071874 -0.000007292 27 6 0.000040375 0.000007811 -0.000037980 28 1 0.000020368 -0.000001522 0.000005945 29 1 0.000016140 0.000009601 -0.000009754 30 1 0.000012348 0.000048228 0.000015059 31 6 0.000012564 -0.000037157 0.000002105 32 6 -0.000002771 -0.000006816 0.000000437 33 6 0.000004396 0.000004161 -0.000006256 34 6 0.000001286 0.000005858 -0.000003740 35 6 -0.000000217 0.000002969 -0.000000781 36 1 -0.000000576 -0.000000500 0.000000158 37 1 -0.000000550 0.000001212 0.000000245 38 1 0.000000271 -0.000000067 -0.000000056 39 6 -0.000002658 -0.000002305 0.000006656 40 1 -0.000004641 -0.000012770 -0.000005225 41 1 -0.000001427 0.000001169 -0.000000379 42 1 -0.000002269 0.000000890 0.000002404 43 1 -0.000003556 0.000000868 -0.000003053 44 1 0.000000069 -0.000001678 0.000000925 45 1 0.000001296 0.000000741 -0.000000138 46 1 0.000005198 0.000000499 -0.000000272 47 1 0.000001814 -0.000011804 -0.000008517 48 1 0.000002809 -0.000002351 0.000000825 49 1 -0.000013614 -0.000009564 0.000003011 50 1 -0.000007594 0.000011705 0.000001742 51 1 -0.000007464 0.000030314 0.000035328 52 1 0.000034208 -0.000000979 0.000031085 53 1 -0.000026847 0.000011391 -0.000011074 54 6 0.000098377 -0.000342771 -0.000157546 55 1 0.000107189 0.000241208 -0.000126308 56 1 0.000072285 -0.000028214 0.000035334 57 1 -0.000028149 0.000005544 -0.000005328 58 1 -0.000396929 0.000430762 0.000691062 59 1 0.000437899 -0.000807887 -0.000442908 60 1 -0.001234785 -0.000156427 -0.001659243 61 1 0.001336091 -0.000265950 -0.000408862 62 1 0.000044020 -0.000151910 0.000776031 63 35 -0.000003532 0.000302954 -0.001108714 64 6 0.000317732 0.000578431 -0.000672769 65 1 0.000018084 0.000058303 0.000224078 66 1 -0.000111024 -0.000007747 0.000331763 67 1 0.000060473 0.000134692 -0.000161518 68 1 0.000220475 0.000213228 0.000247568 69 1 0.000006117 -0.000456682 0.000242187 70 1 -0.000123230 0.000164872 -0.000082163 71 1 0.000004964 -0.000098032 0.000062968 72 1 0.000292791 -0.000348506 0.000061391 73 8 0.000368964 -0.000529271 0.000423449 74 1 -0.000271724 0.000073522 0.000054504 75 1 0.000026933 -0.000218804 0.000135721 76 1 0.000123536 0.000076477 -0.000046275 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975350 RMS 0.000724480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008081414 RMS 0.000466477 Search for a local minimum. Step number 8 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.23D-04 DEPred=-8.10D-04 R= 5.23D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 2.9972D+00 7.9124D-01 Trust test= 5.23D-01 RLast= 2.64D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00235 Eigenvalues --- 0.00236 0.00270 0.00283 0.00288 0.00290 Eigenvalues --- 0.00293 0.00440 0.00482 0.00531 0.00536 Eigenvalues --- 0.00558 0.00911 0.01248 0.01357 0.01375 Eigenvalues --- 0.01677 0.01968 0.02187 0.02245 0.02515 Eigenvalues --- 0.02888 0.03100 0.03114 0.03165 0.03177 Eigenvalues --- 0.03185 0.03395 0.03473 0.03587 0.03601 Eigenvalues --- 0.03724 0.03752 0.03927 0.04137 0.04172 Eigenvalues --- 0.04226 0.04426 0.04538 0.04610 0.04647 Eigenvalues --- 0.04691 0.04693 0.04732 0.04746 0.04755 Eigenvalues --- 0.04774 0.04823 0.04880 0.04931 0.05029 Eigenvalues --- 0.05080 0.05085 0.05120 0.05184 0.05206 Eigenvalues --- 0.05242 0.05269 0.05338 0.05399 0.05408 Eigenvalues --- 0.05444 0.05465 0.05471 0.05490 0.05526 Eigenvalues --- 0.05571 0.05580 0.05622 0.05698 0.05798 Eigenvalues --- 0.05868 0.06321 0.06506 0.06816 0.06857 Eigenvalues --- 0.06955 0.07203 0.07237 0.07260 0.07918 Eigenvalues --- 0.08059 0.08159 0.08288 0.08305 0.08397 Eigenvalues --- 0.08461 0.08485 0.08754 0.08790 0.08795 Eigenvalues --- 0.09128 0.09450 0.10093 0.10598 0.10666 Eigenvalues --- 0.11119 0.11313 0.11571 0.11966 0.12178 Eigenvalues --- 0.12517 0.12545 0.12897 0.13265 0.13771 Eigenvalues --- 0.14503 0.14970 0.15209 0.15955 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.16055 0.16455 Eigenvalues --- 0.16669 0.16773 0.17066 0.17088 0.17566 Eigenvalues --- 0.17716 0.18024 0.18227 0.18987 0.19280 Eigenvalues --- 0.20335 0.21492 0.21890 0.21943 0.21951 Eigenvalues --- 0.22163 0.23225 0.24751 0.25021 0.25363 Eigenvalues --- 0.25768 0.26557 0.26690 0.27041 0.27099 Eigenvalues --- 0.27337 0.27671 0.27813 0.27866 0.27943 Eigenvalues --- 0.28039 0.28170 0.28268 0.28357 0.28510 Eigenvalues --- 0.28710 0.28831 0.28862 0.28880 0.28899 Eigenvalues --- 0.29017 0.29446 0.30074 0.32019 0.33216 Eigenvalues --- 0.33273 0.33438 0.33496 0.33523 0.33548 Eigenvalues --- 0.33570 0.33615 0.33665 0.33665 0.33670 Eigenvalues --- 0.33673 0.33711 0.33725 0.33768 0.33782 Eigenvalues --- 0.33791 0.33863 0.33867 0.33868 0.33897 Eigenvalues --- 0.33976 0.33993 0.34010 0.34055 0.34061 Eigenvalues --- 0.34061 0.34061 0.34114 0.34123 0.34191 Eigenvalues --- 0.34200 0.34207 0.34217 0.34222 0.34228 Eigenvalues --- 0.34245 0.34292 0.34368 0.34384 0.34426 Eigenvalues --- 0.34473 0.34798 0.35596 0.37066 0.41399 Eigenvalues --- 0.53352 0.63949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-6.71987856D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85144 0.36776 -0.21920 Iteration 1 RMS(Cart)= 0.01375932 RMS(Int)= 0.00009750 Iteration 2 RMS(Cart)= 0.00013756 RMS(Int)= 0.00001656 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89472 0.00051 -0.00101 0.00123 0.00022 2.89494 R2 2.89265 0.00067 -0.00002 0.00137 0.00134 2.89398 R3 2.06756 0.00012 -0.00102 0.00111 0.00009 2.06765 R4 2.06911 -0.00010 0.00028 -0.00038 -0.00010 2.06901 R5 2.90172 -0.00019 0.00130 -0.00166 -0.00036 2.90136 R6 2.07636 -0.00037 0.00075 -0.00136 -0.00061 2.07575 R7 2.69949 0.00046 -0.00039 0.00157 0.00118 2.70066 R8 2.91219 -0.00004 -0.00020 -0.00120 -0.00139 2.91080 R9 2.07262 -0.00017 -0.00013 0.00023 0.00010 2.07272 R10 2.07735 0.00006 0.00004 -0.00003 0.00000 2.07735 R11 2.93807 0.00062 0.00137 -0.00261 -0.00124 2.93683 R12 2.06829 0.00019 -0.00086 0.00180 0.00095 2.06923 R13 2.06830 0.00009 0.00003 -0.00026 -0.00022 2.06807 R14 2.96455 -0.00050 0.00233 -0.00293 -0.00058 2.96398 R15 2.96758 -0.00093 0.00516 -0.00766 -0.00248 2.96509 R16 2.95000 -0.00033 0.00231 -0.00269 -0.00038 2.94962 R17 3.95036 0.00143 -0.00145 0.00337 0.00192 3.95229 R18 2.87011 0.00808 0.00680 0.01568 0.02245 2.89257 R19 2.87674 0.00166 0.00334 0.00335 0.00667 2.88340 R20 2.05716 -0.00017 0.00140 -0.00145 -0.00006 2.05710 R21 3.82757 0.00047 0.00242 0.00112 0.00353 3.83110 R22 2.89784 0.00049 0.00266 0.00068 0.00331 2.90115 R23 2.07472 -0.00039 -0.00040 0.00017 -0.00023 2.07449 R24 2.06686 0.00015 0.00025 0.00013 0.00038 2.06725 R25 2.95432 0.00076 0.00379 -0.00221 0.00162 2.95594 R26 2.90303 -0.00081 0.00207 -0.00389 -0.00184 2.90119 R27 2.07040 0.00101 -0.00289 0.00377 0.00088 2.07128 R28 2.92703 -0.00076 0.00093 -0.00306 -0.00212 2.92490 R29 2.07595 0.00084 -0.00020 0.00137 0.00116 2.07711 R30 2.07060 0.00013 -0.00021 0.00004 -0.00017 2.07043 R31 2.07094 -0.00004 -0.00026 0.00069 0.00043 2.07137 R32 2.91715 -0.00020 0.00034 -0.00020 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-1.04732 0.00000 0.00010 -0.00034 -0.00025 -1.04757 D244 -0.92351 -0.00001 0.00012 -0.00048 -0.00036 -0.92387 D245 1.20260 -0.00000 0.00011 -0.00037 -0.00027 1.20234 D246 -3.07263 0.00000 0.00011 -0.00035 -0.00024 -3.07287 D247 3.00920 0.00000 0.00002 0.00014 0.00016 3.00936 D248 -1.10923 0.00001 0.00003 0.00011 0.00014 -1.10908 D249 0.96135 0.00000 0.00002 0.00010 0.00012 0.96147 D250 0.88217 0.00000 0.00003 0.00004 0.00007 0.88224 D251 3.04693 0.00000 0.00004 0.00001 0.00005 3.04699 D252 -1.16568 -0.00000 0.00003 -0.00000 0.00003 -1.16565 D253 -1.12068 -0.00000 0.00002 0.00003 0.00005 -1.12063 D254 1.04408 0.00000 0.00003 0.00000 0.00003 1.04411 D255 3.11466 -0.00000 0.00002 -0.00001 0.00001 3.11466 D256 1.09269 -0.00001 0.00001 -0.00010 -0.00009 1.09260 D257 -3.10094 -0.00001 0.00000 -0.00010 -0.00009 -3.10103 D258 -0.99932 -0.00001 0.00000 -0.00009 -0.00009 -0.99941 D259 -1.09299 0.00001 -0.00001 0.00002 0.00000 -1.09298 D260 0.99657 0.00001 -0.00002 0.00002 0.00000 0.99657 D261 3.09819 0.00001 -0.00002 0.00002 0.00001 3.09820 D262 3.13888 -0.00000 0.00002 -0.00007 -0.00006 3.13882 D263 -1.05475 -0.00000 0.00001 -0.00007 -0.00006 -1.05481 D264 1.04687 -0.00000 0.00001 -0.00007 -0.00006 1.04682 D265 1.05528 -0.00001 0.00001 -0.00010 -0.00009 1.05518 D266 -3.12962 -0.00000 0.00000 -0.00008 -0.00008 -3.12970 D267 -1.04616 -0.00000 0.00001 -0.00008 -0.00007 -1.04623 D268 -3.06278 -0.00000 0.00003 -0.00014 -0.00012 -3.06290 D269 -0.96449 -0.00000 0.00002 -0.00013 -0.00011 -0.96460 D270 1.11896 0.00000 0.00003 -0.00012 -0.00009 1.11887 D271 -1.01262 0.00000 0.00001 -0.00006 -0.00005 -1.01268 D272 1.08567 0.00000 -0.00000 -0.00004 -0.00004 1.08563 D273 -3.11406 0.00000 0.00001 -0.00004 -0.00003 -3.11409 Item Value Threshold Converged? Maximum Force 0.008081 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.080390 0.001800 NO RMS Displacement 0.013771 0.001200 NO Predicted change in Energy=-3.378928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.043180 -0.629953 -0.043876 2 6 0 -5.328226 -2.053432 -0.533048 3 6 0 -4.340810 -2.502869 -1.619450 4 6 0 -2.866242 -2.248150 -1.254246 5 6 0 -2.585662 -0.768239 -0.871655 6 6 0 -3.568745 -0.382750 0.288102 7 35 0 -3.210477 -1.660429 1.904698 8 6 0 -3.284429 0.954350 0.976803 9 6 0 -1.813381 1.187436 1.308240 10 6 0 -0.853229 0.884860 0.149164 11 6 0 -1.103156 -0.557125 -0.403085 12 6 0 -0.054095 -0.959488 -1.467621 13 1 0 -0.182307 -2.016111 -1.727442 14 1 0 -0.220358 -0.397716 -2.394038 15 6 0 1.401889 -0.745962 -1.000995 16 1 0 2.084061 -1.007705 -1.821661 17 1 0 1.622140 -1.440938 -0.177345 18 6 0 1.641745 0.693267 -0.512969 19 6 0 0.608819 0.986059 0.606499 20 1 0 0.744995 0.185507 1.353010 21 6 0 1.120247 2.282950 1.262679 22 1 0 0.796322 2.375745 2.304530 23 6 0 2.672642 2.188381 1.134923 24 6 0 2.960969 0.907436 0.291987 25 1 0 2.982774 0.066968 1.001475 26 6 0 4.315205 0.843144 -0.474177 27 6 0 4.804313 2.183344 -1.054066 28 1 0 5.156475 2.855442 -0.261795 29 1 0 5.641727 2.024696 -1.741626 30 1 0 4.023669 2.708216 -1.610690 31 6 0 5.401266 0.207682 0.426750 32 6 0 6.753186 -0.059625 -0.251044 33 6 0 7.723534 -0.830455 0.656334 34 6 0 9.140385 -1.036415 0.084188 35 6 0 10.066404 -1.646948 1.147023 36 1 0 9.712689 -2.641182 1.450495 37 1 0 11.088608 -1.761200 0.766849 38 1 0 10.110440 -1.021331 2.046633 39 6 0 9.142728 -1.896904 -1.188711 40 1 0 8.553101 -1.445126 -1.993545 41 1 0 10.163028 -2.036254 -1.565600 42 1 0 8.725371 -2.892533 -0.986630 43 1 0 9.540130 -0.044325 -0.178723 44 1 0 7.809596 -0.292741 1.612239 45 1 0 7.291410 -1.813253 0.901353 46 1 0 6.580381 -0.621058 -1.180029 47 1 0 7.222431 0.888270 -0.547237 48 1 0 5.558636 0.849643 1.307276 49 1 0 5.014899 -0.746165 0.814082 50 1 0 4.167745 0.154114 -1.321040 51 1 0 3.067365 3.084488 0.647597 52 1 0 3.157685 2.131728 2.115353 53 1 0 0.737282 3.165568 0.735440 54 6 0 1.529344 1.678877 -1.696201 55 1 0 0.547405 1.639910 -2.176415 56 1 0 1.693632 2.716709 -1.390114 57 1 0 2.271893 1.438850 -2.465614 58 1 0 -0.956126 -1.231666 0.452212 59 1 0 -1.030135 1.626433 -0.638334 60 1 0 -1.568761 0.515583 2.141233 61 1 0 -1.693749 2.210750 1.675962 62 1 0 -3.908669 1.060568 1.862257 63 35 0 -3.955315 2.502435 -0.147213 64 6 0 -2.857817 0.091950 -2.145363 65 1 0 -3.916492 0.155956 -2.398333 66 1 0 -2.491095 1.113283 -2.052787 67 1 0 -2.350832 -0.375723 -2.996113 68 1 0 -2.573632 -2.899994 -0.424496 69 1 0 -2.239645 -2.521299 -2.108895 70 1 0 -4.603434 -1.982406 -2.548535 71 1 0 -4.482657 -3.575455 -1.814050 72 1 0 -5.250815 -2.732390 0.326946 73 8 0 -6.672569 -2.036154 -1.017667 74 1 0 -6.902440 -2.943409 -1.272237 75 1 0 -5.350668 0.075511 -0.821654 76 1 0 -5.663036 -0.413466 0.832284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2210270 0.0424827 0.0397868 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4460.9909380265 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.11D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000237 -0.000525 -0.000729 Ang= -0.11 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.24610314 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0069 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 0.000174136 0.000623691 -0.000190453 2 6 -0.000030344 0.000129639 0.000081645 3 6 0.000053070 -0.000143859 0.000244869 4 6 -0.000604143 0.000005192 0.000091902 5 6 0.000115646 -0.000442261 -0.000598543 6 6 0.000624230 -0.000390323 0.001272819 7 35 -0.000355906 -0.000349846 0.001058900 8 6 0.000224776 -0.000652631 -0.002779847 9 6 -0.000335371 0.001223911 0.000444881 10 6 -0.000152029 0.000285774 0.001179299 11 6 -0.000324952 0.000154278 -0.000729437 12 6 0.000030787 -0.000032640 -0.000681606 13 1 0.000025905 0.000155677 0.000098681 14 1 0.000070456 0.000273514 0.000104764 15 6 0.000105708 -0.000023255 -0.000087352 16 1 -0.000038961 0.000033221 -0.000015569 17 1 -0.000038735 -0.000031758 0.000056947 18 6 -0.000058295 -0.000052095 0.000182900 19 6 -0.000715511 -0.000628321 0.000078020 20 1 0.000249333 0.000230084 0.000090574 21 6 -0.000053188 0.000019764 0.000029722 22 1 0.000014108 -0.000013738 0.000055192 23 6 0.000022198 0.000037375 -0.000056767 24 6 0.000168641 0.000058516 -0.000033648 25 1 0.000007587 0.000005706 -0.000002968 26 6 -0.000022760 0.000060674 -0.000006283 27 6 0.000018109 0.000001207 -0.000030747 28 1 0.000007302 0.000000548 -0.000001841 29 1 0.000008780 0.000008491 -0.000005633 30 1 0.000016772 0.000040405 0.000015136 31 6 0.000010985 -0.000025432 -0.000005179 32 6 -0.000009527 -0.000001752 0.000001925 33 6 0.000006266 -0.000001548 -0.000001878 34 6 -0.000001024 0.000004551 -0.000001058 35 6 0.000002572 -0.000000511 -0.000000969 36 1 -0.000000390 -0.000001066 -0.000000082 37 1 0.000000202 0.000001994 -0.000000128 38 1 -0.000000180 -0.000000662 -0.000000691 39 6 0.000003410 -0.000001253 0.000003455 40 1 -0.000002408 -0.000003186 -0.000002085 41 1 0.000000007 0.000000903 0.000000760 42 1 -0.000001974 0.000000776 0.000001648 43 1 -0.000001289 0.000002652 -0.000001630 44 1 0.000001095 -0.000002713 -0.000000924 45 1 -0.000001847 0.000001431 -0.000000726 46 1 0.000001261 0.000000202 -0.000002349 47 1 0.000000071 -0.000005337 -0.000005774 48 1 0.000002890 0.000005174 0.000000019 49 1 -0.000006772 -0.000005301 -0.000002045 50 1 -0.000014625 -0.000000332 0.000005521 51 1 0.000000102 0.000019796 0.000004981 52 1 0.000023097 0.000005315 0.000018642 53 1 0.000026127 0.000011807 -0.000026245 54 6 0.000064400 -0.000192640 -0.000022918 55 1 0.000094055 0.000098658 -0.000006263 56 1 0.000012528 -0.000005129 0.000012556 57 1 -0.000025034 0.000037490 0.000011273 58 1 0.000459455 -0.000016824 0.000315790 59 1 0.000252514 -0.000561854 -0.000089625 60 1 -0.000949463 -0.000267876 -0.001376861 61 1 0.001342912 -0.000259279 -0.000239553 62 1 -0.000054047 -0.000063919 0.001193883 63 35 -0.000803737 0.000571667 -0.000127505 64 6 0.000131785 0.000547385 0.000102833 65 1 -0.000303409 -0.000072111 0.000168818 66 1 -0.000031557 -0.000131354 0.000157566 67 1 -0.000267955 -0.000033526 -0.000050871 68 1 0.000201055 0.000037287 0.000032210 69 1 0.000002818 -0.000299150 0.000321792 70 1 -0.000099030 0.000258553 -0.000080196 71 1 0.000086468 -0.000241774 0.000026780 72 1 0.000063111 0.000214436 -0.000010976 73 8 0.000156349 -0.000213324 0.000093429 74 1 -0.000178809 0.000170602 0.000001435 75 1 0.000536411 -0.000249786 -0.000291111 76 1 0.000063780 0.000080023 0.000006768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779847 RMS 0.000353753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961006 RMS 0.000207432 Search for a local minimum. Step number 9 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.23D-04 DEPred=-3.38D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.9972D+00 4.4339D-01 Trust test= 9.55D-01 RLast= 1.48D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00236 Eigenvalues --- 0.00243 0.00270 0.00283 0.00288 0.00290 Eigenvalues --- 0.00293 0.00441 0.00482 0.00526 0.00538 Eigenvalues --- 0.00621 0.00945 0.01228 0.01358 0.01379 Eigenvalues --- 0.01664 0.01968 0.02164 0.02377 0.02516 Eigenvalues --- 0.02819 0.03093 0.03113 0.03135 0.03165 Eigenvalues --- 0.03185 0.03396 0.03473 0.03590 0.03609 Eigenvalues --- 0.03703 0.03743 0.03936 0.04130 0.04171 Eigenvalues --- 0.04231 0.04395 0.04538 0.04609 0.04648 Eigenvalues --- 0.04691 0.04693 0.04711 0.04739 0.04753 Eigenvalues --- 0.04774 0.04822 0.04879 0.04936 0.05030 Eigenvalues --- 0.05068 0.05086 0.05108 0.05181 0.05205 Eigenvalues --- 0.05242 0.05289 0.05339 0.05399 0.05407 Eigenvalues --- 0.05443 0.05465 0.05478 0.05490 0.05522 Eigenvalues --- 0.05573 0.05589 0.05611 0.05706 0.05797 Eigenvalues --- 0.05863 0.06281 0.06537 0.06752 0.06827 Eigenvalues --- 0.06950 0.07195 0.07240 0.07271 0.07905 Eigenvalues --- 0.08037 0.08173 0.08288 0.08304 0.08401 Eigenvalues --- 0.08471 0.08518 0.08699 0.08754 0.08794 Eigenvalues --- 0.09026 0.09505 0.10093 0.10622 0.10670 Eigenvalues --- 0.11242 0.11378 0.11819 0.11974 0.12178 Eigenvalues --- 0.12516 0.12545 0.12859 0.13626 0.13862 Eigenvalues --- 0.14547 0.15021 0.15341 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16038 0.16145 0.16461 Eigenvalues --- 0.16669 0.16776 0.17054 0.17065 0.17607 Eigenvalues --- 0.17719 0.18071 0.18455 0.18985 0.19297 Eigenvalues --- 0.20456 0.21473 0.21890 0.21943 0.21951 Eigenvalues --- 0.22121 0.23138 0.24749 0.24960 0.25436 Eigenvalues --- 0.25767 0.26557 0.26696 0.27041 0.27097 Eigenvalues --- 0.27635 0.27767 0.27864 0.27892 0.28013 Eigenvalues --- 0.28144 0.28182 0.28356 0.28507 0.28560 Eigenvalues --- 0.28753 0.28831 0.28862 0.28880 0.28899 Eigenvalues --- 0.29186 0.29480 0.29797 0.31749 0.33225 Eigenvalues --- 0.33270 0.33496 0.33507 0.33523 0.33548 Eigenvalues --- 0.33570 0.33665 0.33665 0.33669 0.33670 Eigenvalues --- 0.33692 0.33725 0.33764 0.33782 0.33791 Eigenvalues --- 0.33845 0.33863 0.33866 0.33867 0.33897 Eigenvalues --- 0.33976 0.34009 0.34011 0.34055 0.34060 Eigenvalues --- 0.34061 0.34061 0.34118 0.34123 0.34191 Eigenvalues --- 0.34200 0.34207 0.34217 0.34224 0.34243 Eigenvalues --- 0.34288 0.34304 0.34368 0.34404 0.34429 Eigenvalues --- 0.34486 0.34697 0.34826 0.37218 0.41357 Eigenvalues --- 0.53353 0.62817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-2.27584866D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.15314 -0.06510 -0.00038 -0.08766 Iteration 1 RMS(Cart)= 0.00554188 RMS(Int)= 0.00003105 Iteration 2 RMS(Cart)= 0.00003335 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89494 0.00015 -0.00071 -0.00008 -0.00079 2.89415 R2 2.89398 -0.00084 -0.00004 -0.00290 -0.00294 2.89105 R3 2.06765 0.00053 -0.00043 0.00179 0.00136 2.06900 R4 2.06901 -0.00006 0.00011 -0.00024 -0.00013 2.06888 R5 2.90136 -0.00020 0.00060 -0.00127 -0.00065 2.90071 R6 2.07575 0.00011 0.00010 -0.00011 -0.00001 2.07574 R7 2.70066 0.00006 0.00047 0.00072 0.00119 2.70186 R8 2.91080 -0.00011 -0.00037 -0.00012 -0.00049 2.91031 R9 2.07272 -0.00024 0.00018 -0.00060 -0.00042 2.07231 R10 2.07735 0.00003 -0.00006 0.00008 0.00001 2.07736 R11 2.93683 0.00062 -0.00116 0.00206 0.00089 2.93772 R12 2.06923 -0.00004 0.00014 0.00032 0.00046 2.06970 R13 2.06807 0.00011 -0.00026 0.00021 -0.00005 2.06802 R14 2.96398 -0.00037 0.00051 -0.00256 -0.00207 2.96191 R15 2.96509 0.00046 0.00059 -0.00050 0.00009 2.96519 R16 2.94962 -0.00063 0.00079 -0.00268 -0.00190 2.94772 R17 3.95229 0.00040 -0.00142 0.00048 -0.00094 3.95135 R18 2.89257 0.00196 -0.00191 0.00721 0.00529 2.89785 R19 2.88340 0.00043 0.00406 0.00010 0.00415 2.88756 R20 2.05710 -0.00012 0.00024 -0.00086 -0.00062 2.05648 R21 3.83110 -0.00052 0.00232 -0.00318 -0.00086 3.83023 R22 2.90115 0.00029 0.00019 -0.00029 -0.00010 2.90105 R23 2.07449 -0.00043 0.00041 -0.00037 0.00005 2.07453 R24 2.06725 -0.00000 0.00008 -0.00009 -0.00000 2.06724 R25 2.95594 -0.00007 0.00091 -0.00253 -0.00161 2.95432 R26 2.90119 -0.00025 0.00051 -0.00160 -0.00109 2.90010 R27 2.07128 0.00056 -0.00088 0.00243 0.00155 2.07283 R28 2.92490 0.00016 -0.00049 -0.00002 -0.00051 2.92439 R29 2.07711 -0.00010 -0.00002 0.00037 0.00034 2.07746 R30 2.07043 0.00009 -0.00033 0.00018 -0.00015 2.07029 R31 2.07137 -0.00021 0.00027 -0.00043 -0.00016 2.07121 R32 2.91730 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0.00001 -0.00065 -0.00064 -1.04821 D244 -0.92387 -0.00000 -0.00002 -0.00068 -0.00070 -0.92457 D245 1.20234 -0.00000 0.00000 -0.00064 -0.00064 1.20170 D246 -3.07287 -0.00000 0.00001 -0.00067 -0.00066 -3.07354 D247 3.00936 -0.00000 -0.00004 -0.00032 -0.00036 3.00900 D248 -1.10908 -0.00000 -0.00005 -0.00035 -0.00040 -1.10949 D249 0.96147 -0.00000 -0.00006 -0.00032 -0.00038 0.96109 D250 0.88224 -0.00000 -0.00007 -0.00032 -0.00039 0.88186 D251 3.04699 -0.00000 -0.00007 -0.00036 -0.00043 3.04655 D252 -1.16565 0.00000 -0.00008 -0.00033 -0.00041 -1.16606 D253 -1.12063 -0.00000 -0.00007 -0.00031 -0.00038 -1.12101 D254 1.04411 0.00000 -0.00008 -0.00034 -0.00042 1.04369 D255 3.11466 0.00000 -0.00008 -0.00031 -0.00039 3.11427 D256 1.09260 -0.00000 -0.00003 -0.00008 -0.00011 1.09249 D257 -3.10103 -0.00000 -0.00003 -0.00007 -0.00010 -3.10113 D258 -0.99941 -0.00000 -0.00003 -0.00006 -0.00009 -0.99950 D259 -1.09298 0.00000 -0.00001 0.00001 -0.00001 -1.09299 D260 0.99657 0.00000 -0.00002 0.00002 0.00000 0.99658 D261 3.09820 0.00000 -0.00002 0.00003 0.00001 3.09821 D262 3.13882 -0.00000 -0.00001 -0.00007 -0.00008 3.13874 D263 -1.05481 -0.00000 -0.00002 -0.00005 -0.00007 -1.05488 D264 1.04682 -0.00000 -0.00001 -0.00005 -0.00006 1.04676 D265 1.05518 -0.00000 0.00001 -0.00006 -0.00005 1.05513 D266 -3.12970 0.00000 0.00001 -0.00003 -0.00002 -3.12972 D267 -1.04623 0.00000 0.00001 -0.00003 -0.00002 -1.04625 D268 -3.06290 -0.00000 0.00001 -0.00011 -0.00010 -3.06301 D269 -0.96460 0.00000 0.00000 -0.00008 -0.00007 -0.96467 D270 1.11887 0.00000 0.00001 -0.00008 -0.00007 1.11880 D271 -1.01268 -0.00000 0.00001 -0.00007 -0.00006 -1.01274 D272 1.08563 0.00000 0.00001 -0.00004 -0.00003 1.08559 D273 -3.11409 0.00000 0.00001 -0.00004 -0.00003 -3.11412 Item Value Threshold Converged? Maximum Force 0.001961 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.044327 0.001800 NO RMS Displacement 0.005544 0.001200 NO Predicted change in Energy=-1.145217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.039576 -0.629402 -0.045400 2 6 0 -5.325204 -2.055509 -0.525183 3 6 0 -4.342261 -2.509011 -1.613464 4 6 0 -2.866791 -2.249801 -1.256236 5 6 0 -2.585301 -0.769682 -0.873196 6 6 0 -3.566540 -0.383081 0.286276 7 35 0 -3.203458 -1.663228 1.899200 8 6 0 -3.283763 0.957308 0.975439 9 6 0 -1.810826 1.197056 1.303845 10 6 0 -0.852746 0.883011 0.146176 11 6 0 -1.102942 -0.558841 -0.403879 12 6 0 -0.052856 -0.962514 -1.466515 13 1 0 -0.178406 -2.020435 -1.721993 14 1 0 -0.218785 -0.404993 -2.395458 15 6 0 1.403005 -0.747129 -1.000760 16 1 0 2.085669 -1.010702 -1.820328 17 1 0 1.622578 -1.440158 -0.175269 18 6 0 1.641873 0.692871 -0.516216 19 6 0 0.608830 0.985669 0.602756 20 1 0 0.747242 0.185596 1.349630 21 6 0 1.118657 2.283609 1.258023 22 1 0 0.794574 2.375953 2.299830 23 6 0 2.671366 2.191353 1.129802 24 6 0 2.961234 0.909821 0.288260 25 1 0 2.983458 0.070474 0.999068 26 6 0 4.316189 0.845015 -0.476781 27 6 0 4.806726 2.184683 -1.056846 28 1 0 5.157723 2.857314 -0.264515 29 1 0 5.645345 2.025280 -1.742787 30 1 0 4.027284 2.709298 -1.615284 31 6 0 5.401093 0.209669 0.425490 32 6 0 6.753479 -0.058668 -0.250924 33 6 0 7.723279 -0.827811 0.658475 34 6 0 9.140283 -1.035458 0.087325 35 6 0 10.065840 -1.643481 1.152001 36 1 0 9.711777 -2.636837 1.457927 37 1 0 11.088136 -1.758969 0.772443 38 1 0 10.109754 -1.015557 2.050009 39 6 0 9.142767 -1.899212 -1.183366 40 1 0 8.553386 -1.449375 -1.989476 41 1 0 10.163122 -2.039737 -1.559667 42 1 0 8.725156 -2.894231 -0.978805 43 1 0 9.540309 -0.044117 -0.177971 44 1 0 7.809098 -0.288066 1.613253 45 1 0 7.290785 -1.809960 0.905443 46 1 0 6.581347 -0.621710 -1.179061 47 1 0 7.222790 0.888785 -0.548453 48 1 0 5.557985 0.852219 1.305673 49 1 0 5.013889 -0.743694 0.813191 50 1 0 4.169322 0.155533 -1.323361 51 1 0 3.064837 3.087419 0.641429 52 1 0 3.156935 2.136274 2.110045 53 1 0 0.734170 3.165546 0.730737 54 6 0 1.528899 1.675661 -1.702242 55 1 0 0.548919 1.631607 -2.185534 56 1 0 1.688415 2.714879 -1.398483 57 1 0 2.274742 1.436544 -2.468707 58 1 0 -0.956360 -1.233186 0.451882 59 1 0 -1.029436 1.623299 -0.643720 60 1 0 -1.567445 0.542272 2.150709 61 1 0 -1.692131 2.227305 1.651981 62 1 0 -3.906127 1.057848 1.862474 63 35 0 -3.963526 2.505808 -0.141828 64 6 0 -2.863568 0.090213 -2.144548 65 1 0 -3.924161 0.146145 -2.392964 66 1 0 -2.503780 1.113626 -2.051789 67 1 0 -2.356827 -0.373637 -2.997291 68 1 0 -2.565330 -2.903942 -0.431152 69 1 0 -2.248286 -2.520642 -2.117452 70 1 0 -4.610374 -1.991809 -2.542542 71 1 0 -4.483984 -3.582481 -1.803262 72 1 0 -5.243291 -2.730353 0.337621 73 8 0 -6.671986 -2.043361 -1.005022 74 1 0 -6.906386 -2.955323 -1.237648 75 1 0 -5.345610 0.072525 -0.827949 76 1 0 -5.658578 -0.407284 0.829868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2209195 0.0424887 0.0397715 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4460.5072368950 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.11D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000385 -0.000095 -0.000168 Ang= 0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.24625662 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0069 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 -0.000376760 0.000227520 -0.000117975 2 6 -0.000224616 -0.000363325 0.000527180 3 6 -0.000316714 -0.000192757 -0.000107460 4 6 -0.000186781 0.000245997 0.000479901 5 6 -0.000003078 -0.000342569 -0.000498502 6 6 0.000723492 0.000374530 0.000213720 7 35 -0.000654837 -0.000204037 0.000390564 8 6 0.000814439 -0.000085177 -0.001945360 9 6 -0.001096928 0.000006220 0.000838128 10 6 -0.000038513 0.000049818 0.000589977 11 6 -0.000346455 0.000177490 -0.000572886 12 6 0.000300197 -0.000056216 -0.000330258 13 1 -0.000059260 -0.000079590 0.000205155 14 1 0.000009845 0.000115938 0.000048965 15 6 0.000036035 0.000039021 -0.000033634 16 1 -0.000009986 -0.000023706 0.000049101 17 1 0.000025315 0.000030187 0.000023805 18 6 0.000223579 -0.000030579 -0.000041043 19 6 -0.000470794 -0.000276380 -0.000032113 20 1 0.000149680 0.000069276 0.000010045 21 6 0.000032373 0.000104251 0.000009570 22 1 0.000021760 0.000034563 0.000000536 23 6 0.000002203 -0.000011018 -0.000010774 24 6 0.000029735 0.000041838 0.000000693 25 1 0.000009125 0.000003994 0.000005623 26 6 -0.000031972 -0.000002742 -0.000020227 27 6 -0.000022381 -0.000007329 0.000012651 28 1 -0.000012932 -0.000002999 -0.000002131 29 1 -0.000008654 -0.000006957 0.000000152 30 1 -0.000016048 -0.000040050 -0.000001278 31 6 0.000004997 0.000010708 -0.000001463 32 6 -0.000007201 0.000008681 0.000002701 33 6 0.000002731 -0.000003588 0.000001656 34 6 -0.000001745 0.000000766 0.000001228 35 6 0.000001531 -0.000001796 0.000000330 36 1 -0.000000075 -0.000000120 0.000000169 37 1 0.000000183 0.000000343 -0.000000126 38 1 0.000000148 -0.000000483 -0.000000621 39 6 0.000005189 -0.000000822 -0.000001477 40 1 -0.000000259 0.000001654 0.000000503 41 1 0.000000305 -0.000000715 0.000000504 42 1 -0.000000229 0.000000738 0.000000187 43 1 0.000000665 0.000001316 0.000000038 44 1 0.000001140 -0.000002962 -0.000002769 45 1 -0.000002184 0.000002108 -0.000000616 46 1 0.000000298 -0.000000215 -0.000002677 47 1 -0.000002529 0.000010175 0.000006030 48 1 -0.000000593 0.000009025 0.000000516 49 1 0.000007694 0.000006911 -0.000003558 50 1 0.000001213 -0.000018681 0.000001663 51 1 0.000002580 -0.000024575 -0.000016334 52 1 -0.000002031 0.000005789 -0.000002495 53 1 0.000056528 0.000004584 -0.000027747 54 6 0.000016142 0.000073652 0.000024979 55 1 0.000007893 -0.000015640 0.000003008 56 1 -0.000022656 0.000044262 -0.000038937 57 1 -0.000003555 0.000044857 0.000027762 58 1 0.000470369 -0.000183143 0.000172378 59 1 0.000180547 -0.000256828 0.000215302 60 1 -0.000343266 -0.000204434 -0.000849839 61 1 0.001003081 -0.000202589 -0.000126143 62 1 -0.000227025 0.000001654 0.001011637 63 35 -0.000620140 0.000469926 0.000147150 64 6 0.000186470 0.000333757 0.000292948 65 1 0.000121980 0.000053370 -0.000008406 66 1 0.000006515 -0.000107482 -0.000114759 67 1 -0.000082070 -0.000006864 -0.000099784 68 1 0.000135682 -0.000130913 -0.000149523 69 1 0.000229542 0.000064721 0.000093614 70 1 0.000067805 0.000142464 -0.000011227 71 1 0.000162239 -0.000190660 -0.000044773 72 1 -0.000001611 0.000114060 -0.000173170 73 8 0.000129630 0.000061539 0.000008034 74 1 -0.000098904 0.000111747 -0.000039412 75 1 0.000150101 0.000119017 -0.000022654 76 1 -0.000038194 -0.000140526 0.000034045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945360 RMS 0.000260400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714057 RMS 0.000124701 Search for a local minimum. Step number 10 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.53D-04 DEPred=-1.15D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 2.9972D+00 2.8241D-01 Trust test= 1.34D+00 RLast= 9.41D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00230 0.00230 0.00231 0.00234 Eigenvalues --- 0.00236 0.00270 0.00283 0.00288 0.00290 Eigenvalues --- 0.00293 0.00442 0.00478 0.00537 0.00541 Eigenvalues --- 0.00612 0.00732 0.01205 0.01354 0.01393 Eigenvalues --- 0.01613 0.01924 0.02044 0.02299 0.02431 Eigenvalues --- 0.02782 0.03062 0.03112 0.03113 0.03166 Eigenvalues --- 0.03185 0.03396 0.03473 0.03589 0.03612 Eigenvalues --- 0.03676 0.03754 0.03945 0.04131 0.04177 Eigenvalues --- 0.04239 0.04381 0.04538 0.04603 0.04648 Eigenvalues --- 0.04672 0.04691 0.04693 0.04750 0.04767 Eigenvalues --- 0.04774 0.04819 0.04879 0.04944 0.05029 Eigenvalues --- 0.05083 0.05090 0.05119 0.05183 0.05200 Eigenvalues --- 0.05242 0.05292 0.05339 0.05399 0.05409 Eigenvalues --- 0.05443 0.05465 0.05490 0.05495 0.05525 Eigenvalues --- 0.05582 0.05601 0.05615 0.05703 0.05809 Eigenvalues --- 0.05894 0.06289 0.06599 0.06794 0.06832 Eigenvalues --- 0.06949 0.07224 0.07254 0.07497 0.07745 Eigenvalues --- 0.08016 0.08170 0.08288 0.08378 0.08439 Eigenvalues --- 0.08474 0.08512 0.08653 0.08754 0.08794 Eigenvalues --- 0.09007 0.09430 0.10094 0.10337 0.10774 Eigenvalues --- 0.11187 0.11352 0.11904 0.11978 0.12178 Eigenvalues --- 0.12517 0.12544 0.12952 0.13597 0.13862 Eigenvalues --- 0.14675 0.15177 0.15293 0.15981 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16090 0.16203 0.16472 Eigenvalues --- 0.16669 0.16795 0.17063 0.17193 0.17673 Eigenvalues --- 0.17747 0.18120 0.18421 0.19009 0.19300 Eigenvalues --- 0.20501 0.21468 0.21890 0.21943 0.21954 Eigenvalues --- 0.22093 0.23203 0.24762 0.25137 0.25529 Eigenvalues --- 0.25763 0.26555 0.26737 0.27052 0.27083 Eigenvalues --- 0.27600 0.27742 0.27859 0.27868 0.27989 Eigenvalues --- 0.28141 0.28247 0.28356 0.28506 0.28582 Eigenvalues --- 0.28748 0.28831 0.28862 0.28880 0.28899 Eigenvalues --- 0.29230 0.29566 0.30784 0.31711 0.33225 Eigenvalues --- 0.33274 0.33496 0.33523 0.33548 0.33569 Eigenvalues --- 0.33575 0.33665 0.33665 0.33670 0.33678 Eigenvalues --- 0.33695 0.33725 0.33753 0.33772 0.33782 Eigenvalues --- 0.33792 0.33863 0.33867 0.33897 0.33940 Eigenvalues --- 0.33975 0.34010 0.34027 0.34029 0.34055 Eigenvalues --- 0.34061 0.34061 0.34093 0.34124 0.34190 Eigenvalues --- 0.34194 0.34208 0.34217 0.34223 0.34234 Eigenvalues --- 0.34246 0.34298 0.34369 0.34392 0.34475 Eigenvalues --- 0.34569 0.34741 0.35696 0.37287 0.41582 Eigenvalues --- 0.53357 0.64423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.94926754D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.02717 -0.51846 -0.38489 -0.19310 0.06928 Iteration 1 RMS(Cart)= 0.00862840 RMS(Int)= 0.00005949 Iteration 2 RMS(Cart)= 0.00006553 RMS(Int)= 0.00001400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89415 0.00017 -0.00056 0.00028 -0.00028 2.89388 R2 2.89105 0.00006 -0.00245 0.00129 -0.00117 2.88988 R3 2.06900 -0.00003 0.00174 -0.00129 0.00045 2.06946 R4 2.06888 0.00002 -0.00027 0.00031 0.00004 2.06892 R5 2.90071 0.00016 -0.00119 0.00140 0.00023 2.90094 R6 2.07574 -0.00000 -0.00061 0.00041 -0.00020 2.07553 R7 2.70186 -0.00017 0.00218 -0.00113 0.00105 2.70291 R8 2.91031 0.00030 -0.00118 0.00147 0.00029 2.91060 R9 2.07231 -0.00008 -0.00022 -0.00011 -0.00033 2.07197 R10 2.07736 -0.00004 -0.00003 -0.00015 -0.00019 2.07717 R11 2.93772 0.00043 -0.00093 0.00162 0.00069 2.93841 R12 2.06970 -0.00022 0.00141 -0.00148 -0.00007 2.06962 R13 2.06802 0.00024 -0.00031 0.00087 0.00056 2.06858 R14 2.96191 0.00024 -0.00333 0.00326 -0.00014 2.96178 R15 2.96519 -0.00006 -0.00337 0.00212 -0.00127 2.96391 R16 2.94772 -0.00012 -0.00291 0.00168 -0.00123 2.94649 R17 3.95135 0.00034 -0.00012 -0.00087 -0.00099 3.95036 R18 2.89785 0.00054 0.01050 -0.00492 0.00557 2.90342 R19 2.88756 -0.00042 0.00749 -0.00229 0.00523 2.89278 R20 2.05648 0.00009 -0.00126 0.00115 -0.00011 2.05637 R21 3.83023 -0.00057 0.00057 -0.00311 -0.00254 3.82770 R22 2.90105 0.00042 0.00002 0.00097 0.00104 2.90209 R23 2.07453 -0.00039 0.00037 -0.00087 -0.00050 2.07403 R24 2.06724 -0.00004 0.00007 -0.00015 -0.00007 2.06717 R25 2.95432 -0.00031 -0.00247 -0.00028 -0.00276 2.95157 R26 2.90010 0.00006 -0.00273 0.00225 -0.00047 2.89963 R27 2.07283 0.00015 0.00303 -0.00185 0.00118 2.07402 R28 2.92439 0.00025 -0.00218 0.00179 -0.00039 2.92401 R29 2.07746 -0.00029 0.00095 -0.00126 -0.00031 2.07715 R30 2.07029 0.00020 -0.00028 0.00059 0.00031 2.07060 R31 2.07121 -0.00010 0.00030 -0.00039 -0.00009 2.07112 R32 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-3.05706 D243 -1.04821 -0.00000 -0.00081 -0.00014 -0.00095 -1.04916 D244 -0.92457 0.00000 -0.00094 0.00001 -0.00094 -0.92551 D245 1.20170 0.00000 -0.00082 -0.00009 -0.00092 1.20078 D246 -3.07354 -0.00000 -0.00084 -0.00012 -0.00096 -3.07450 D247 3.00900 -0.00000 -0.00033 -0.00034 -0.00067 3.00833 D248 -1.10949 -0.00000 -0.00039 -0.00032 -0.00071 -1.11020 D249 0.96109 -0.00000 -0.00038 -0.00030 -0.00068 0.96041 D250 0.88186 0.00000 -0.00042 -0.00021 -0.00063 0.88122 D251 3.04655 -0.00000 -0.00048 -0.00019 -0.00067 3.04588 D252 -1.16606 0.00000 -0.00046 -0.00018 -0.00064 -1.16669 D253 -1.12101 0.00000 -0.00041 -0.00021 -0.00062 -1.12163 D254 1.04369 0.00000 -0.00048 -0.00019 -0.00066 1.04303 D255 3.11427 0.00000 -0.00046 -0.00017 -0.00063 3.11364 D256 1.09249 0.00000 -0.00017 0.00001 -0.00016 1.09232 D257 -3.10113 0.00000 -0.00016 0.00001 -0.00015 -3.10128 D258 -0.99950 0.00000 -0.00015 0.00000 -0.00015 -0.99965 D259 -1.09299 -0.00000 -0.00000 -0.00008 -0.00009 -1.09307 D260 0.99658 -0.00000 0.00000 -0.00008 -0.00007 0.99651 D261 3.09821 -0.00000 0.00001 -0.00009 -0.00007 3.09814 D262 3.13874 -0.00000 -0.00012 -0.00001 -0.00013 3.13861 D263 -1.05488 0.00000 -0.00011 -0.00001 -0.00012 -1.05499 D264 1.04676 -0.00000 -0.00010 -0.00002 -0.00012 1.04664 D265 1.05513 0.00000 -0.00009 -0.00001 -0.00010 1.05503 D266 -3.12972 0.00000 -0.00005 -0.00001 -0.00007 -3.12979 D267 -1.04625 0.00000 -0.00004 -0.00003 -0.00007 -1.04631 D268 -3.06301 -0.00000 -0.00017 0.00002 -0.00015 -3.06316 D269 -0.96467 0.00000 -0.00013 0.00002 -0.00011 -0.96479 D270 1.11880 -0.00000 -0.00012 0.00000 -0.00011 1.11869 D271 -1.01274 -0.00000 -0.00009 -0.00005 -0.00014 -1.01288 D272 1.08559 -0.00000 -0.00005 -0.00005 -0.00010 1.08549 D273 -3.11412 -0.00000 -0.00004 -0.00006 -0.00010 -3.11422 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.057277 0.001800 NO RMS Displacement 0.008628 0.001200 NO Predicted change in Energy=-9.512829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.037343 -0.631224 -0.045066 2 6 0 -5.323383 -2.058810 -0.519709 3 6 0 -4.343561 -2.513226 -1.610593 4 6 0 -2.866863 -2.253210 -1.258401 5 6 0 -2.583630 -0.773393 -0.873996 6 6 0 -3.564682 -0.383655 0.284486 7 35 0 -3.200443 -1.658232 1.900879 8 6 0 -3.284094 0.961305 0.972204 9 6 0 -1.808319 1.210190 1.293886 10 6 0 -0.851275 0.878042 0.139685 11 6 0 -1.101984 -0.564654 -0.403740 12 6 0 -0.053154 -0.971083 -1.466268 13 1 0 -0.178773 -2.030238 -1.717259 14 1 0 -0.220219 -0.417695 -2.397416 15 6 0 1.403694 -0.754589 -1.003723 16 1 0 2.084824 -1.020861 -1.823625 17 1 0 1.623939 -1.445789 -0.176824 18 6 0 1.643645 0.686374 -0.523051 19 6 0 0.610356 0.982869 0.594757 20 1 0 0.750608 0.185263 1.344068 21 6 0 1.120347 2.283088 1.245486 22 1 0 0.796242 2.378868 2.286953 23 6 0 2.673102 2.190263 1.117541 24 6 0 2.962895 0.905213 0.281266 25 1 0 2.984629 0.068579 0.995301 26 6 0 4.317794 0.837867 -0.483362 27 6 0 4.803910 2.174615 -1.073701 28 1 0 5.152595 2.854521 -0.286571 29 1 0 5.642955 2.012842 -1.758554 30 1 0 4.022475 2.692177 -1.636018 31 6 0 5.404590 0.212400 0.423590 32 6 0 6.757495 -0.058196 -0.250866 33 6 0 7.729643 -0.816575 0.665040 34 6 0 9.146707 -1.026565 0.094878 35 6 0 10.074553 -1.621568 1.164902 36 1 0 9.723031 -2.612563 1.481245 37 1 0 11.096802 -1.738570 0.785682 38 1 0 10.117750 -0.984413 2.056419 39 6 0 9.150202 -1.903160 -1.166996 40 1 0 8.558980 -1.462969 -1.977078 41 1 0 10.170558 -2.045019 -1.542793 42 1 0 8.735206 -2.897059 -0.951934 43 1 0 9.544158 -0.037010 -0.180752 44 1 0 7.814910 -0.267583 1.614577 45 1 0 7.299496 -1.797282 0.921655 46 1 0 6.586623 -0.629887 -1.173933 47 1 0 7.224164 0.887846 -0.556896 48 1 0 5.560162 0.862336 1.298581 49 1 0 5.019823 -0.738750 0.819054 50 1 0 4.172411 0.141753 -1.324763 51 1 0 3.066490 3.084258 0.625278 52 1 0 3.158916 2.139292 2.097884 53 1 0 0.736240 3.163437 0.715194 54 6 0 1.533747 1.665987 -1.712141 55 1 0 0.555488 1.620472 -2.198498 56 1 0 1.692642 2.706051 -1.410793 57 1 0 2.282165 1.424505 -2.475340 58 1 0 -0.955533 -1.238316 0.452370 59 1 0 -1.027135 1.613052 -0.656173 60 1 0 -1.564588 0.580872 2.159405 61 1 0 -1.690221 2.249936 1.612633 62 1 0 -3.902519 1.052641 1.862908 63 35 0 -3.981063 2.508324 -0.134021 64 6 0 -2.859292 0.086306 -2.145250 65 1 0 -3.917889 0.124173 -2.405458 66 1 0 -2.518603 1.115200 -2.045208 67 1 0 -2.335339 -0.365650 -2.993776 68 1 0 -2.560405 -2.909398 -0.436843 69 1 0 -2.252911 -2.522350 -2.123777 70 1 0 -4.614533 -1.995628 -2.538412 71 1 0 -4.485956 -3.586451 -1.800691 72 1 0 -5.237916 -2.730999 0.344685 73 8 0 -6.672118 -2.050049 -0.995776 74 1 0 -6.913113 -2.966492 -1.202323 75 1 0 -5.343224 0.067967 -0.830452 76 1 0 -5.656340 -0.405527 0.829319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2210601 0.0424271 0.0397203 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4458.7294605416 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.12D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001471 -0.000045 -0.000282 Ang= 0.17 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.24634567 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0069 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 -0.000348188 -0.000214567 -0.000121812 2 6 -0.000179602 -0.000544492 0.000622424 3 6 -0.000501388 -0.000101068 -0.000272588 4 6 -0.000078868 0.000175134 0.000558136 5 6 -0.000098980 -0.000422165 -0.000320287 6 6 0.000654077 0.000780638 -0.000738715 7 35 -0.000394277 -0.000026948 0.000215139 8 6 0.001286929 0.000550391 -0.000935153 9 6 -0.001529094 -0.001233456 0.000929073 10 6 0.000013127 -0.000071953 -0.000010030 11 6 -0.000272106 0.000033909 -0.000434385 12 6 0.000556062 0.000184059 -0.000044755 13 1 -0.000043646 -0.000120846 0.000117186 14 1 -0.000000864 0.000185839 -0.000038522 15 6 -0.000118062 0.000078955 0.000066635 16 1 0.000014494 -0.000022588 0.000032354 17 1 0.000053885 0.000057437 -0.000016154 18 6 0.000374656 -0.000057751 -0.000107236 19 6 -0.000336098 0.000032174 -0.000141325 20 1 0.000024825 -0.000059917 -0.000032778 21 6 0.000061695 0.000137874 0.000005242 22 1 0.000013991 0.000035516 -0.000025020 23 6 -0.000027910 0.000022035 0.000025852 24 6 -0.000014258 -0.000033931 -0.000028072 25 1 0.000049364 0.000015713 0.000017743 26 6 -0.000055249 0.000003556 -0.000042639 27 6 0.000024500 0.000001151 -0.000048347 28 1 0.000017485 0.000009879 0.000008211 29 1 -0.000000188 0.000013410 0.000001144 30 1 0.000037527 0.000099013 -0.000021710 31 6 -0.000022363 -0.000009960 -0.000011537 32 6 0.000005424 -0.000011974 0.000001853 33 6 -0.000003875 -0.000000774 0.000001611 34 6 -0.000000365 -0.000003419 0.000000950 35 6 -0.000000659 -0.000001288 0.000002325 36 1 0.000000308 0.000000606 0.000000161 37 1 0.000000278 -0.000000941 0.000000028 38 1 0.000000596 -0.000000066 0.000000022 39 6 0.000002047 -0.000000844 -0.000004191 40 1 0.000000342 0.000001000 0.000001284 41 1 0.000000129 -0.000001037 -0.000000872 42 1 0.000001629 0.000000038 -0.000000292 43 1 0.000000959 -0.000000110 0.000000233 44 1 0.000000080 -0.000000590 -0.000002826 45 1 -0.000000363 0.000001576 -0.000000471 46 1 0.000000890 0.000000609 -0.000003489 47 1 0.000000467 0.000003528 -0.000000979 48 1 0.000006885 0.000001103 0.000001737 49 1 -0.000001207 0.000003189 0.000001142 50 1 -0.000005456 0.000007882 0.000028830 51 1 -0.000018284 -0.000013414 0.000000092 52 1 -0.000018722 -0.000004058 -0.000007917 53 1 0.000034827 0.000001542 -0.000003109 54 6 -0.000063171 0.000087868 0.000097931 55 1 -0.000067668 -0.000115056 0.000028954 56 1 -0.000040769 -0.000006717 0.000013224 57 1 -0.000050458 -0.000030820 0.000047038 58 1 0.000291545 -0.000150644 0.000028228 59 1 0.000163367 0.000052842 0.000374919 60 1 0.000189892 -0.000051818 -0.000135478 61 1 0.000471450 -0.000077383 -0.000020847 62 1 -0.000134951 0.000102924 0.000610779 63 35 -0.000156573 0.000241203 0.000406019 64 6 -0.000158124 0.000025405 0.000273018 65 1 0.000085260 -0.000021971 -0.000138448 66 1 -0.000024965 -0.000093148 -0.000394939 67 1 -0.000141200 -0.000027078 -0.000035166 68 1 -0.000053698 -0.000066233 -0.000190165 69 1 0.000114365 0.000200787 -0.000048080 70 1 0.000092072 0.000039343 0.000059809 71 1 0.000130356 -0.000133519 -0.000031215 72 1 -0.000016205 0.000108984 -0.000144368 73 8 0.000114744 0.000412945 -0.000052805 74 1 -0.000002561 -0.000001933 -0.000041521 75 1 0.000101304 0.000162014 0.000016582 76 1 -0.000011421 -0.000137596 0.000052337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529094 RMS 0.000250290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474615 RMS 0.000124977 Search for a local minimum. Step number 11 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -8.91D-05 DEPred=-9.51D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.9972D+00 4.1736D-01 Trust test= 9.36D-01 RLast= 1.39D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00217 0.00230 0.00230 0.00231 0.00236 Eigenvalues --- 0.00247 0.00270 0.00283 0.00288 0.00290 Eigenvalues --- 0.00293 0.00451 0.00473 0.00528 0.00548 Eigenvalues --- 0.00596 0.00689 0.01174 0.01381 0.01390 Eigenvalues --- 0.01585 0.01948 0.02142 0.02263 0.02428 Eigenvalues --- 0.02758 0.03074 0.03112 0.03116 0.03165 Eigenvalues --- 0.03184 0.03396 0.03473 0.03589 0.03617 Eigenvalues --- 0.03663 0.03753 0.03918 0.04122 0.04186 Eigenvalues --- 0.04269 0.04364 0.04550 0.04593 0.04648 Eigenvalues --- 0.04672 0.04691 0.04693 0.04757 0.04774 Eigenvalues --- 0.04777 0.04825 0.04879 0.04943 0.05039 Eigenvalues --- 0.05078 0.05088 0.05120 0.05181 0.05201 Eigenvalues --- 0.05244 0.05289 0.05339 0.05399 0.05417 Eigenvalues --- 0.05445 0.05465 0.05490 0.05498 0.05538 Eigenvalues --- 0.05586 0.05599 0.05633 0.05709 0.05808 Eigenvalues --- 0.05895 0.06252 0.06608 0.06731 0.06834 Eigenvalues --- 0.06949 0.07205 0.07250 0.07561 0.07580 Eigenvalues --- 0.08004 0.08170 0.08288 0.08376 0.08409 Eigenvalues --- 0.08472 0.08509 0.08696 0.08755 0.08796 Eigenvalues --- 0.08913 0.09542 0.10092 0.10243 0.10845 Eigenvalues --- 0.11172 0.11344 0.11776 0.11972 0.12178 Eigenvalues --- 0.12517 0.12546 0.13061 0.13534 0.13892 Eigenvalues --- 0.14723 0.15108 0.15309 0.15984 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16033 0.16074 0.16223 0.16488 Eigenvalues --- 0.16669 0.16846 0.17063 0.17202 0.17688 Eigenvalues --- 0.17786 0.18072 0.18406 0.19022 0.19322 Eigenvalues --- 0.20575 0.21489 0.21889 0.21943 0.21954 Eigenvalues --- 0.22144 0.23179 0.24770 0.25122 0.25630 Eigenvalues --- 0.25761 0.26566 0.26738 0.27053 0.27085 Eigenvalues --- 0.27637 0.27778 0.27861 0.27871 0.27997 Eigenvalues --- 0.28151 0.28240 0.28357 0.28493 0.28601 Eigenvalues --- 0.28744 0.28831 0.28862 0.28880 0.28899 Eigenvalues --- 0.29259 0.29592 0.30835 0.31879 0.33230 Eigenvalues --- 0.33275 0.33496 0.33523 0.33548 0.33570 Eigenvalues --- 0.33574 0.33650 0.33665 0.33665 0.33670 Eigenvalues --- 0.33687 0.33725 0.33768 0.33782 0.33784 Eigenvalues --- 0.33793 0.33863 0.33867 0.33897 0.33938 Eigenvalues --- 0.33976 0.34000 0.34010 0.34032 0.34055 Eigenvalues --- 0.34061 0.34061 0.34094 0.34125 0.34190 Eigenvalues --- 0.34196 0.34208 0.34217 0.34223 0.34234 Eigenvalues --- 0.34247 0.34299 0.34369 0.34385 0.34476 Eigenvalues --- 0.34568 0.34838 0.35386 0.37362 0.41674 Eigenvalues --- 0.53355 0.66647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-5.33248223D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77681 0.77445 -0.38000 -0.14943 -0.07791 RFO-DIIS coefs: 0.05608 Iteration 1 RMS(Cart)= 0.00592563 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89388 0.00015 -0.00004 0.00033 0.00029 2.89417 R2 2.88988 0.00038 -0.00110 0.00171 0.00061 2.89049 R3 2.06946 -0.00010 0.00093 -0.00103 -0.00010 2.06936 R4 2.06892 -0.00001 -0.00017 0.00017 -0.00000 2.06892 R5 2.90094 -0.00008 -0.00082 0.00066 -0.00015 2.90079 R6 2.07553 0.00001 -0.00024 0.00023 -0.00001 2.07553 R7 2.70291 -0.00043 0.00067 -0.00102 -0.00035 2.70256 R8 2.91060 0.00028 -0.00051 0.00091 0.00040 2.91100 R9 2.07197 -0.00001 -0.00013 0.00004 -0.00009 2.07188 R10 2.07717 -0.00003 0.00005 -0.00010 -0.00005 2.07712 R11 2.93841 0.00027 -0.00006 0.00075 0.00070 2.93912 R12 2.06962 -0.00012 0.00062 -0.00083 -0.00021 2.06941 R13 2.06858 0.00008 -0.00018 0.00045 0.00027 2.06885 R14 2.96178 -0.00025 -0.00177 0.00144 -0.00036 2.96141 R15 2.96391 0.00028 -0.00129 0.00169 0.00038 2.96429 R16 2.94649 0.00009 -0.00142 0.00142 -0.00000 2.94649 R17 3.95036 0.00027 0.00053 -0.00026 0.00027 3.95063 R18 2.90342 -0.00079 0.00466 -0.00428 0.00038 2.90380 R19 2.89278 -0.00147 0.00122 -0.00205 -0.00081 2.89197 R20 2.05637 0.00007 -0.00065 0.00078 0.00013 2.05650 R21 3.82770 -0.00047 -0.00001 -0.00185 -0.00187 3.82583 R22 2.90209 0.00011 -0.00025 0.00059 0.00038 2.90247 R23 2.07403 -0.00018 0.00013 -0.00052 -0.00038 2.07365 R24 2.06717 -0.00005 0.00002 -0.00008 -0.00006 2.06711 R25 2.95157 -0.00036 -0.00087 -0.00010 -0.00097 2.95060 R26 2.89963 0.00015 -0.00134 0.00160 0.00027 2.89990 R27 2.07402 -0.00016 0.00147 -0.00151 -0.00005 2.07397 R28 2.92401 0.00050 -0.00074 0.00141 0.00067 2.92467 R29 2.07715 -0.00024 0.00052 -0.00080 -0.00028 2.07687 R30 2.07060 0.00012 -0.00010 0.00036 0.00026 2.07086 R31 2.07112 -0.00013 0.00004 -0.00027 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-0.00000 -0.00021 -0.00002 -0.00023 -1.04939 D244 -0.92551 -0.00000 -0.00027 0.00005 -0.00021 -0.92572 D245 1.20078 -0.00000 -0.00022 -0.00001 -0.00023 1.20055 D246 -3.07450 -0.00000 -0.00022 -0.00001 -0.00023 -3.07473 D247 3.00833 -0.00000 -0.00002 -0.00007 -0.00008 3.00824 D248 -1.11020 -0.00000 -0.00004 -0.00005 -0.00009 -1.11029 D249 0.96041 -0.00000 -0.00003 -0.00005 -0.00008 0.96033 D250 0.88122 0.00000 -0.00006 0.00000 -0.00005 0.88117 D251 3.04588 0.00000 -0.00008 0.00002 -0.00005 3.04583 D252 -1.16669 0.00000 -0.00007 0.00002 -0.00005 -1.16674 D253 -1.12163 0.00000 -0.00006 0.00000 -0.00006 -1.12169 D254 1.04303 0.00000 -0.00008 0.00002 -0.00006 1.04297 D255 3.11364 0.00000 -0.00007 0.00002 -0.00005 3.11359 D256 1.09232 0.00000 -0.00004 -0.00001 -0.00005 1.09227 D257 -3.10128 0.00000 -0.00004 -0.00001 -0.00005 -3.10133 D258 -0.99965 0.00000 -0.00003 -0.00002 -0.00005 -0.99970 D259 -1.09307 -0.00000 0.00002 -0.00007 -0.00005 -1.09313 D260 0.99651 -0.00000 0.00002 -0.00007 -0.00005 0.99646 D261 3.09814 -0.00000 0.00003 -0.00008 -0.00005 3.09809 D262 3.13861 0.00000 -0.00003 -0.00002 -0.00005 3.13856 D263 -1.05499 0.00000 -0.00002 -0.00002 -0.00005 -1.05504 D264 1.04664 -0.00000 -0.00002 -0.00003 -0.00005 1.04659 D265 1.05503 0.00000 -0.00003 -0.00007 -0.00010 1.05493 D266 -3.12979 0.00000 -0.00001 -0.00007 -0.00009 -3.12988 D267 -1.04631 -0.00000 -0.00001 -0.00008 -0.00009 -1.04641 D268 -3.06316 -0.00000 -0.00005 -0.00005 -0.00010 -3.06326 D269 -0.96479 -0.00000 -0.00004 -0.00005 -0.00009 -0.96488 D270 1.11869 -0.00000 -0.00004 -0.00006 -0.00010 1.11859 D271 -1.01288 -0.00000 -0.00002 -0.00009 -0.00010 -1.01298 D272 1.08549 -0.00000 -0.00000 -0.00009 -0.00009 1.08540 D273 -3.11422 -0.00000 -0.00000 -0.00010 -0.00010 -3.11432 Item Value Threshold Converged? Maximum Force 0.001475 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.029578 0.001800 NO RMS Displacement 0.005923 0.001200 NO Predicted change in Energy=-2.037857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.034671 -0.635974 -0.044357 2 6 0 -5.318742 -2.064463 -0.517957 3 6 0 -4.339912 -2.515509 -1.611016 4 6 0 -2.863045 -2.253334 -1.260211 5 6 0 -2.581826 -0.772640 -0.876206 6 6 0 -3.561839 -0.385581 0.283795 7 35 0 -3.195200 -1.660289 1.899726 8 6 0 -3.283856 0.960157 0.971500 9 6 0 -1.808688 1.213321 1.290571 10 6 0 -0.851212 0.880685 0.136604 11 6 0 -1.099779 -0.561532 -0.407599 12 6 0 -0.050260 -0.964822 -1.471155 13 1 0 -0.175680 -2.023454 -1.725041 14 1 0 -0.216707 -0.408995 -2.400820 15 6 0 1.406199 -0.748447 -1.007277 16 1 0 2.087794 -1.013643 -1.827148 17 1 0 1.626488 -1.440322 -0.180931 18 6 0 1.644805 0.692399 -0.525388 19 6 0 0.610303 0.987215 0.592136 20 1 0 0.751379 0.189164 1.340769 21 6 0 1.119070 2.287313 1.244265 22 1 0 0.794022 2.382297 2.285510 23 6 0 2.671949 2.195468 1.117905 24 6 0 2.963361 0.911697 0.280269 25 1 0 2.984859 0.074208 0.993308 26 6 0 4.319592 0.845711 -0.482139 27 6 0 4.810204 2.184420 -1.064391 28 1 0 5.159305 2.859076 -0.272947 29 1 0 5.650126 2.024120 -1.748517 30 1 0 4.031327 2.707205 -1.625323 31 6 0 5.403156 0.213386 0.423914 32 6 0 6.756821 -0.056925 -0.249124 33 6 0 7.725463 -0.821766 0.665120 34 6 0 9.143145 -1.032360 0.096720 35 6 0 10.067583 -1.634329 1.165797 36 1 0 9.713194 -2.625934 1.476986 37 1 0 11.090284 -1.751959 0.787993 38 1 0 10.110536 -1.001311 2.060268 39 6 0 9.147097 -1.903203 -1.169130 40 1 0 8.558350 -1.458042 -1.978296 41 1 0 10.167843 -2.045581 -1.543668 42 1 0 8.729538 -2.897162 -0.959369 43 1 0 9.543358 -0.042461 -0.173633 44 1 0 7.810139 -0.277349 1.617341 45 1 0 7.292591 -1.802661 0.916382 46 1 0 6.586584 -0.623816 -1.175261 47 1 0 7.226176 0.889545 -0.549669 48 1 0 5.558425 0.858679 1.302386 49 1 0 5.015495 -0.738830 0.813949 50 1 0 4.174555 0.154063 -1.327292 51 1 0 3.065275 3.090331 0.627177 52 1 0 3.156714 2.143593 2.098724 53 1 0 0.735213 3.167883 0.714129 54 6 0 1.534167 1.672535 -1.713820 55 1 0 0.555410 1.627441 -2.199357 56 1 0 1.693508 2.712412 -1.412053 57 1 0 2.281810 1.431050 -2.477737 58 1 0 -0.950772 -1.236491 0.446857 59 1 0 -1.027605 1.614442 -0.660255 60 1 0 -1.562314 0.588461 2.158312 61 1 0 -1.691470 2.254625 1.604414 62 1 0 -3.901135 1.046796 1.863551 63 35 0 -3.989746 2.504760 -0.130630 64 6 0 -2.861189 0.087774 -2.146166 65 1 0 -3.919741 0.120731 -2.407018 66 1 0 -2.526399 1.118530 -2.044451 67 1 0 -2.334700 -0.359855 -2.995255 68 1 0 -2.555173 -2.908157 -0.438242 69 1 0 -2.248632 -2.522025 -2.125582 70 1 0 -4.612527 -1.996650 -2.537591 71 1 0 -4.480796 -3.588446 -1.803685 72 1 0 -5.229182 -2.735789 0.346687 73 8 0 -6.668433 -2.059260 -0.990804 74 1 0 -6.908735 -2.976854 -1.192850 75 1 0 -5.341408 0.062036 -0.830386 76 1 0 -5.654119 -0.410446 0.829750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2207975 0.0424428 0.0397231 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4458.3694956962 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.12D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000416 -0.000004 -0.000162 Ang= -0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.24636714 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0069 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 -0.000240313 -0.000254887 -0.000098507 2 6 -0.000094686 -0.000404925 0.000410651 3 6 -0.000331014 -0.000017274 -0.000223314 4 6 0.000023373 0.000069446 0.000369687 5 6 -0.000091071 -0.000315525 -0.000171851 6 6 0.000460831 0.000574055 -0.000710838 7 35 -0.000221641 0.000082686 0.000052218 8 6 0.000965578 0.000483667 -0.000566581 9 6 -0.001198924 -0.001133750 0.000719623 10 6 0.000070461 -0.000087662 -0.000041316 11 6 -0.000168592 0.000026466 -0.000197152 12 6 0.000373328 0.000135259 0.000053604 13 1 -0.000026873 -0.000077771 0.000026409 14 1 -0.000001324 0.000073121 -0.000032882 15 6 -0.000111050 0.000056459 0.000080817 16 1 0.000023989 -0.000004529 0.000010763 17 1 0.000038833 0.000029168 -0.000020050 18 6 0.000262183 -0.000064196 -0.000123619 19 6 -0.000227487 0.000122279 -0.000128710 20 1 -0.000026259 -0.000066494 -0.000030571 21 6 0.000037843 0.000088596 0.000012160 22 1 0.000001869 0.000013201 -0.000020224 23 6 -0.000004377 -0.000035867 0.000034356 24 6 -0.000111394 -0.000003508 0.000015310 25 1 0.000007410 -0.000006040 -0.000004556 26 6 -0.000001212 -0.000030678 -0.000012248 27 6 0.000008618 0.000002488 0.000032186 28 1 -0.000006564 -0.000001476 0.000003186 29 1 -0.000002223 -0.000002442 0.000002911 30 1 -0.000003797 -0.000034607 -0.000001158 31 6 0.000003342 0.000011680 0.000010017 32 6 0.000004807 -0.000005830 -0.000001123 33 6 -0.000002845 0.000000502 0.000001316 34 6 -0.000000239 -0.000003882 0.000000989 35 6 -0.000000402 -0.000000796 0.000001198 36 1 0.000000725 0.000000288 0.000000222 37 1 0.000000349 -0.000000945 0.000000158 38 1 0.000000467 0.000000051 0.000000394 39 6 0.000000493 0.000000134 -0.000003579 40 1 0.000001345 0.000001703 0.000001085 41 1 0.000000145 -0.000000927 -0.000001150 42 1 0.000001942 -0.000000407 -0.000000176 43 1 0.000000910 -0.000000361 0.000000249 44 1 0.000000244 0.000000916 -0.000001298 45 1 0.000000285 0.000000490 -0.000000337 46 1 -0.000000818 -0.000000426 -0.000002229 47 1 0.000001886 0.000003560 -0.000000442 48 1 -0.000002423 -0.000003602 -0.000001326 49 1 0.000006641 0.000004521 0.000001072 50 1 0.000017312 0.000005176 -0.000004511 51 1 -0.000014470 -0.000007363 0.000000074 52 1 -0.000011703 -0.000001144 0.000001460 53 1 0.000019282 -0.000001816 0.000006018 54 6 -0.000027620 0.000138005 0.000027260 55 1 -0.000030065 -0.000064991 -0.000000395 56 1 -0.000019203 0.000002772 0.000001587 57 1 0.000026346 0.000005623 -0.000003700 58 1 0.000119221 -0.000090864 0.000010903 59 1 0.000118984 0.000069006 0.000248212 60 1 0.000162129 0.000031409 0.000023766 61 1 0.000275690 -0.000079924 -0.000021436 62 1 -0.000066964 0.000156931 0.000439853 63 35 -0.000047242 0.000140906 0.000260281 64 6 -0.000167402 0.000056102 0.000226162 65 1 0.000038949 -0.000032363 -0.000106278 66 1 -0.000020986 -0.000018454 -0.000339589 67 1 -0.000056455 0.000016059 0.000019724 68 1 -0.000051340 -0.000024480 -0.000126154 69 1 0.000024304 0.000123666 -0.000065535 70 1 0.000056257 -0.000011899 0.000050330 71 1 0.000076895 -0.000061912 -0.000004997 72 1 0.000005917 0.000052267 -0.000069462 73 8 0.000086312 0.000377077 -0.000051002 74 1 0.000010371 -0.000032060 -0.000025310 75 1 0.000044671 0.000097324 0.000023916 76 1 0.000008439 -0.000066984 0.000033481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198924 RMS 0.000190113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001320849 RMS 0.000093899 Search for a local minimum. Step number 12 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.15D-05 DEPred=-2.04D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 2.9972D+00 1.1082D-01 Trust test= 1.05D+00 RLast= 3.69D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.00230 0.00230 0.00231 0.00236 Eigenvalues --- 0.00270 0.00283 0.00286 0.00288 0.00291 Eigenvalues --- 0.00293 0.00440 0.00457 0.00528 0.00540 Eigenvalues --- 0.00566 0.00716 0.01208 0.01375 0.01396 Eigenvalues --- 0.01582 0.01930 0.02039 0.02309 0.02488 Eigenvalues --- 0.02874 0.03053 0.03108 0.03150 0.03165 Eigenvalues --- 0.03184 0.03396 0.03473 0.03594 0.03606 Eigenvalues --- 0.03694 0.03758 0.03859 0.04118 0.04187 Eigenvalues --- 0.04263 0.04364 0.04498 0.04621 0.04648 Eigenvalues --- 0.04660 0.04691 0.04693 0.04749 0.04774 Eigenvalues --- 0.04774 0.04833 0.04879 0.04942 0.05044 Eigenvalues --- 0.05083 0.05117 0.05135 0.05176 0.05206 Eigenvalues --- 0.05244 0.05300 0.05339 0.05399 0.05427 Eigenvalues --- 0.05464 0.05465 0.05490 0.05499 0.05544 Eigenvalues --- 0.05593 0.05611 0.05636 0.05748 0.05811 Eigenvalues --- 0.05891 0.06230 0.06611 0.06804 0.06849 Eigenvalues --- 0.06949 0.07246 0.07358 0.07391 0.07673 Eigenvalues --- 0.08095 0.08165 0.08276 0.08288 0.08407 Eigenvalues --- 0.08467 0.08511 0.08635 0.08755 0.08796 Eigenvalues --- 0.08906 0.09546 0.09995 0.10122 0.10805 Eigenvalues --- 0.11125 0.11382 0.11593 0.11984 0.12178 Eigenvalues --- 0.12517 0.12547 0.13007 0.13273 0.13816 Eigenvalues --- 0.14838 0.15201 0.15323 0.15979 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16051 0.16152 0.16188 0.16496 Eigenvalues --- 0.16668 0.17062 0.17064 0.17606 0.17669 Eigenvalues --- 0.17739 0.17906 0.18542 0.19002 0.19463 Eigenvalues --- 0.20477 0.21493 0.21889 0.21943 0.21955 Eigenvalues --- 0.22158 0.23220 0.24952 0.25235 0.25627 Eigenvalues --- 0.25751 0.26606 0.26689 0.27058 0.27077 Eigenvalues --- 0.27554 0.27768 0.27860 0.27954 0.27978 Eigenvalues --- 0.28117 0.28196 0.28357 0.28482 0.28710 Eigenvalues --- 0.28831 0.28852 0.28862 0.28880 0.28899 Eigenvalues --- 0.29197 0.29706 0.30471 0.31847 0.33234 Eigenvalues --- 0.33273 0.33496 0.33523 0.33529 0.33548 Eigenvalues --- 0.33570 0.33622 0.33665 0.33667 0.33671 Eigenvalues --- 0.33684 0.33725 0.33776 0.33782 0.33791 Eigenvalues --- 0.33835 0.33863 0.33867 0.33897 0.33929 Eigenvalues --- 0.33976 0.34001 0.34010 0.34055 0.34061 Eigenvalues --- 0.34061 0.34079 0.34112 0.34170 0.34190 Eigenvalues --- 0.34198 0.34216 0.34217 0.34224 0.34236 Eigenvalues --- 0.34257 0.34302 0.34367 0.34378 0.34485 Eigenvalues --- 0.34680 0.34841 0.34937 0.37101 0.41341 Eigenvalues --- 0.53352 0.63988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-3.97777362D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24062 0.16202 -0.54558 -0.08596 0.15588 RFO-DIIS coefs: 0.08048 -0.00745 Iteration 1 RMS(Cart)= 0.00558738 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89417 0.00012 0.00014 0.00043 0.00057 2.89474 R2 2.89049 0.00032 -0.00010 0.00167 0.00157 2.89205 R3 2.06936 -0.00007 -0.00007 -0.00009 -0.00017 2.06919 R4 2.06892 -0.00002 0.00006 -0.00016 -0.00010 2.06882 R5 2.90079 -0.00010 0.00021 -0.00092 -0.00071 2.90008 R6 2.07553 -0.00000 0.00013 -0.00018 -0.00005 2.07548 R7 2.70256 -0.00036 -0.00032 -0.00065 -0.00097 2.70159 R8 2.91100 0.00014 0.00063 -0.00024 0.00038 2.91138 R9 2.07188 0.00002 -0.00023 0.00021 -0.00001 2.07187 R10 2.07712 -0.00000 -0.00006 0.00004 -0.00001 2.07711 R11 2.93912 0.00013 0.00135 -0.00051 0.00084 2.93995 R12 2.06941 -0.00006 -0.00055 0.00042 -0.00013 2.06928 R13 2.06885 -0.00000 0.00046 -0.00034 0.00012 2.06898 R14 2.96141 -0.00022 0.00052 -0.00186 -0.00132 2.96009 R15 2.96429 0.00008 0.00081 -0.00031 0.00051 2.96480 R16 2.94649 -0.00004 -0.00002 -0.00034 -0.00037 2.94613 R17 3.95063 0.00019 -0.00016 0.00125 0.00109 3.95172 R18 2.90380 -0.00076 0.00039 -0.00135 -0.00095 2.90286 R19 2.89197 -0.00132 -0.00088 -0.00141 -0.00230 2.88967 R20 2.05650 0.00003 0.00028 -0.00017 0.00011 2.05661 R21 3.82583 -0.00028 -0.00245 -0.00011 -0.00256 3.82327 R22 2.90247 0.00006 0.00049 -0.00001 0.00047 2.90293 R23 2.07365 -0.00004 -0.00054 0.00019 -0.00035 2.07329 R24 2.06711 -0.00002 -0.00009 0.00005 -0.00004 2.06708 R25 2.95060 -0.00026 -0.00096 -0.00037 -0.00135 2.94925 R26 2.89990 0.00007 0.00054 -0.00025 0.00028 2.90019 R27 2.07397 -0.00013 -0.00012 -0.00007 -0.00019 2.07378 R28 2.92467 0.00032 0.00084 0.00034 0.00119 2.92586 R29 2.07687 -0.00012 -0.00046 0.00017 -0.00029 2.07658 R30 2.07086 0.00003 0.00034 -0.00012 0.00022 2.07107 R31 2.07089 -0.00004 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-0.00011 -3.05740 D243 -1.04939 -0.00000 -0.00029 0.00019 -0.00010 -1.04949 D244 -0.92572 0.00000 -0.00024 0.00018 -0.00006 -0.92578 D245 1.20055 -0.00000 -0.00027 0.00016 -0.00011 1.20044 D246 -3.07473 -0.00000 -0.00029 0.00018 -0.00011 -3.07484 D247 3.00824 -0.00000 -0.00024 0.00004 -0.00020 3.00804 D248 -1.11029 -0.00000 -0.00024 0.00005 -0.00020 -1.11048 D249 0.96033 -0.00000 -0.00023 0.00003 -0.00019 0.96014 D250 0.88117 0.00000 -0.00019 0.00004 -0.00014 0.88102 D251 3.04583 -0.00000 -0.00019 0.00005 -0.00014 3.04569 D252 -1.16674 0.00000 -0.00017 0.00004 -0.00013 -1.16688 D253 -1.12169 0.00000 -0.00018 0.00004 -0.00014 -1.12183 D254 1.04297 -0.00000 -0.00018 0.00005 -0.00014 1.04283 D255 3.11359 0.00000 -0.00017 0.00003 -0.00013 3.11345 D256 1.09227 0.00000 -0.00004 -0.00002 -0.00006 1.09221 D257 -3.10133 0.00000 -0.00003 -0.00003 -0.00005 -3.10139 D258 -0.99970 0.00000 -0.00003 -0.00003 -0.00006 -0.99977 D259 -1.09313 -0.00000 -0.00004 -0.00004 -0.00008 -1.09321 D260 0.99646 -0.00000 -0.00004 -0.00004 -0.00008 0.99638 D261 3.09809 -0.00000 -0.00004 -0.00005 -0.00009 3.09800 D262 3.13856 0.00000 -0.00004 -0.00003 -0.00007 3.13849 D263 -1.05504 0.00000 -0.00003 -0.00003 -0.00006 -1.05510 D264 1.04659 -0.00000 -0.00003 -0.00004 -0.00007 1.04652 D265 1.05493 0.00000 -0.00005 -0.00009 -0.00013 1.05480 D266 -3.12988 0.00000 -0.00004 -0.00010 -0.00013 -3.13001 D267 -1.04641 0.00000 -0.00004 -0.00010 -0.00015 -1.04655 D268 -3.06326 0.00000 -0.00005 -0.00008 -0.00013 -3.06338 D269 -0.96488 -0.00000 -0.00004 -0.00009 -0.00013 -0.96501 D270 1.11859 -0.00000 -0.00004 -0.00010 -0.00014 1.11845 D271 -1.01298 -0.00000 -0.00007 -0.00008 -0.00014 -1.01312 D272 1.08540 -0.00000 -0.00005 -0.00009 -0.00014 1.08525 D273 -3.11432 -0.00000 -0.00006 -0.00009 -0.00016 -3.11447 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.026677 0.001800 NO RMS Displacement 0.005583 0.001200 NO Predicted change in Energy=-1.661020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.033865 -0.637775 -0.040359 2 6 0 -5.317886 -2.066445 -0.514416 3 6 0 -4.342877 -2.511857 -1.612657 4 6 0 -2.865120 -2.249185 -1.265097 5 6 0 -2.584000 -0.768192 -0.880380 6 6 0 -3.559597 -0.385709 0.283910 7 35 0 -3.187104 -1.664857 1.895733 8 6 0 -3.282518 0.959089 0.972695 9 6 0 -1.807972 1.215170 1.286418 10 6 0 -0.851303 0.882799 0.131376 11 6 0 -1.100431 -0.557540 -0.415495 12 6 0 -0.051238 -0.957706 -1.481465 13 1 0 -0.179364 -2.014700 -1.741250 14 1 0 -0.215461 -0.396261 -2.407991 15 6 0 1.405116 -0.745988 -1.015198 16 1 0 2.086919 -1.010067 -1.835303 17 1 0 1.623704 -1.440525 -0.190633 18 6 0 1.645497 0.693436 -0.529443 19 6 0 0.610128 0.987335 0.588144 20 1 0 0.749555 0.187579 1.335161 21 6 0 1.120657 2.285151 1.243497 22 1 0 0.794764 2.378893 2.284597 23 6 0 2.673392 2.190651 1.118600 24 6 0 2.963521 0.908564 0.278006 25 1 0 2.983237 0.069244 0.988912 26 6 0 4.320142 0.842416 -0.483785 27 6 0 4.810314 2.180506 -1.067775 28 1 0 5.158384 2.856613 -0.277125 29 1 0 5.650861 2.019630 -1.750999 30 1 0 4.031537 2.701909 -1.630177 31 6 0 5.403799 0.211814 0.423370 32 6 0 6.758285 -0.057157 -0.248554 33 6 0 7.727375 -0.819811 0.667041 34 6 0 9.145736 -1.028932 0.099798 35 6 0 10.070351 -1.628368 1.170144 36 1 0 9.717193 -2.620129 1.482236 37 1 0 11.093460 -1.744955 0.793124 38 1 0 10.111827 -0.994275 2.063924 39 6 0 9.151843 -1.901138 -1.165103 40 1 0 8.562880 -1.457810 -1.975115 41 1 0 10.173045 -2.042282 -1.538864 42 1 0 8.735761 -2.895540 -0.954516 43 1 0 9.544668 -0.038738 -0.171365 44 1 0 7.810658 -0.274358 1.618795 45 1 0 7.295715 -1.801070 0.918959 46 1 0 6.589481 -0.625053 -1.174334 47 1 0 7.226540 0.889716 -0.549558 48 1 0 5.557662 0.857815 1.301570 49 1 0 5.017064 -0.740664 0.813679 50 1 0 4.175924 0.149682 -1.328200 51 1 0 3.068767 3.086100 0.630634 52 1 0 3.156905 2.135437 2.099858 53 1 0 0.739252 3.167483 0.714507 54 6 0 1.537611 1.676814 -1.715218 55 1 0 0.558854 1.635335 -2.201311 56 1 0 1.699004 2.715479 -1.410410 57 1 0 2.285132 1.435783 -2.479436 58 1 0 -0.949112 -1.235447 0.436021 59 1 0 -1.026445 1.616184 -0.665964 60 1 0 -1.556968 0.593307 2.154748 61 1 0 -1.689821 2.257553 1.596233 62 1 0 -3.896226 1.038338 1.867961 63 35 0 -4.000114 2.502508 -0.121016 64 6 0 -2.869118 0.096647 -2.145809 65 1 0 -3.928456 0.129122 -2.403507 66 1 0 -2.536494 1.128290 -2.041015 67 1 0 -2.344532 -0.346627 -2.998197 68 1 0 -2.555664 -2.902962 -0.442979 69 1 0 -2.250977 -2.517263 -2.130934 70 1 0 -4.618694 -1.989714 -2.536428 71 1 0 -4.483028 -3.583996 -1.810197 72 1 0 -5.221799 -2.738373 0.349029 73 8 0 -6.669471 -2.063650 -0.980276 74 1 0 -6.909945 -2.981734 -1.179710 75 1 0 -5.342315 0.060183 -0.825640 76 1 0 -5.652080 -0.413238 0.834812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2209816 0.0424188 0.0397043 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4458.1535529517 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.12D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000615 -0.000130 -0.000185 Ang= -0.08 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6275.24638086 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0069 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 -0.000096709 -0.000129520 -0.000013216 2 6 0.000015180 -0.000123123 0.000029501 3 6 0.000019409 0.000086667 -0.000041847 4 6 0.000177863 -0.000099123 0.000051508 5 6 -0.000088244 -0.000008686 0.000069550 6 6 0.000111143 0.000028818 -0.000320493 7 35 -0.000152093 0.000121445 -0.000244068 8 6 0.000315370 0.000403512 -0.000146533 9 6 -0.000538421 -0.000764552 0.000252361 10 6 0.000090174 -0.000040834 0.000013742 11 6 0.000066334 0.000054655 0.000136551 12 6 0.000002560 0.000001010 0.000097701 13 1 0.000004739 -0.000001088 -0.000061490 14 1 -0.000005698 -0.000107651 -0.000014052 15 6 -0.000046380 -0.000028482 0.000038649 16 1 0.000014560 0.000012745 -0.000015142 17 1 0.000003522 -0.000010538 -0.000019760 18 6 0.000040693 0.000006866 -0.000049627 19 6 0.000014489 0.000113239 -0.000066814 20 1 -0.000021287 -0.000036237 -0.000002623 21 6 0.000024443 -0.000008663 0.000009892 22 1 0.000001520 -0.000003507 -0.000006851 23 6 0.000029215 0.000014441 0.000007742 24 6 -0.000007931 -0.000023704 0.000030118 25 1 0.000021812 0.000010249 0.000015426 26 6 -0.000005152 -0.000016767 -0.000010975 27 6 -0.000014756 -0.000008689 -0.000027316 28 1 0.000005006 0.000005042 -0.000007261 29 1 -0.000008606 -0.000000960 0.000000706 30 1 0.000006755 0.000040069 -0.000008687 31 6 -0.000017231 0.000006687 -0.000020112 32 6 0.000001271 0.000004514 0.000001953 33 6 -0.000001474 0.000000860 0.000003497 34 6 -0.000000085 -0.000001889 0.000001404 35 6 0.000000809 0.000000178 0.000000587 36 1 0.000000865 -0.000000677 0.000000194 37 1 0.000000723 -0.000000170 0.000000308 38 1 0.000000399 -0.000000053 0.000000631 39 6 -0.000000671 0.000000752 -0.000001197 40 1 0.000000345 -0.000001049 -0.000000501 41 1 0.000000954 -0.000000389 -0.000000802 42 1 0.000001438 -0.000000978 -0.000000505 43 1 0.000000136 -0.000000118 -0.000000457 44 1 -0.000000025 -0.000000734 0.000000620 45 1 0.000001227 0.000000396 0.000000267 46 1 0.000001638 0.000000036 0.000000936 47 1 -0.000003868 0.000004673 0.000005480 48 1 0.000003621 0.000004612 0.000001229 49 1 -0.000003465 -0.000001674 -0.000000399 50 1 -0.000020736 -0.000006979 0.000011589 51 1 0.000014852 0.000007931 -0.000014563 52 1 -0.000001750 -0.000002822 0.000005058 53 1 -0.000007636 -0.000001837 0.000002013 54 6 -0.000033786 0.000000479 0.000023358 55 1 0.000003232 0.000001379 -0.000013813 56 1 0.000000439 -0.000007287 0.000004297 57 1 -0.000013042 -0.000026005 -0.000000935 58 1 -0.000020100 -0.000018643 -0.000030560 59 1 0.000002032 0.000065168 0.000017467 60 1 0.000043449 0.000067502 0.000142337 61 1 0.000004120 -0.000073311 -0.000016862 62 1 -0.000031021 0.000147544 0.000126052 63 35 0.000017564 0.000062167 0.000022984 64 6 -0.000034581 0.000092495 0.000087918 65 1 0.000027221 -0.000006144 -0.000018892 66 1 -0.000014505 0.000043860 -0.000005989 67 1 0.000090674 0.000049782 0.000036928 68 1 0.000032944 -0.000047199 -0.000026659 69 1 -0.000032782 -0.000018697 -0.000032571 70 1 0.000016965 -0.000038039 -0.000005528 71 1 0.000011492 0.000015047 0.000027908 72 1 0.000000895 -0.000002710 0.000010839 73 8 -0.000011724 0.000169429 -0.000054583 74 1 0.000034231 -0.000029675 -0.000006635 75 1 -0.000048426 0.000024244 0.000032991 76 1 0.000003864 0.000030710 -0.000013975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764552 RMS 0.000089111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792987 RMS 0.000055329 Search for a local minimum. Step number 13 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.37D-05 DEPred=-1.66D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 2.9972D+00 1.3575D-01 Trust test= 8.26D-01 RLast= 4.52D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.00230 0.00230 0.00231 0.00236 Eigenvalues --- 0.00270 0.00283 0.00288 0.00290 0.00293 Eigenvalues --- 0.00300 0.00438 0.00458 0.00520 0.00535 Eigenvalues --- 0.00580 0.00682 0.01221 0.01390 0.01426 Eigenvalues --- 0.01526 0.01991 0.02090 0.02290 0.02480 Eigenvalues --- 0.02810 0.03045 0.03102 0.03160 0.03169 Eigenvalues --- 0.03184 0.03396 0.03473 0.03591 0.03636 Eigenvalues --- 0.03698 0.03754 0.03843 0.04136 0.04197 Eigenvalues --- 0.04293 0.04402 0.04575 0.04604 0.04648 Eigenvalues --- 0.04653 0.04691 0.04693 0.04744 0.04774 Eigenvalues --- 0.04798 0.04838 0.04879 0.04942 0.05055 Eigenvalues --- 0.05102 0.05114 0.05156 0.05191 0.05204 Eigenvalues --- 0.05243 0.05315 0.05339 0.05399 0.05427 Eigenvalues --- 0.05452 0.05465 0.05490 0.05504 0.05556 Eigenvalues --- 0.05592 0.05606 0.05677 0.05739 0.05809 Eigenvalues --- 0.05931 0.06300 0.06602 0.06769 0.06854 Eigenvalues --- 0.06960 0.07246 0.07266 0.07446 0.07625 Eigenvalues --- 0.08087 0.08138 0.08287 0.08321 0.08423 Eigenvalues --- 0.08460 0.08530 0.08569 0.08755 0.08796 Eigenvalues --- 0.08936 0.09590 0.10083 0.10160 0.10643 Eigenvalues --- 0.11118 0.11389 0.11581 0.11995 0.12177 Eigenvalues --- 0.12517 0.12547 0.12910 0.13454 0.13910 Eigenvalues --- 0.14853 0.15316 0.15568 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16021 0.16061 0.16136 0.16246 0.16473 Eigenvalues --- 0.16668 0.17063 0.17114 0.17482 0.17698 Eigenvalues --- 0.17723 0.17885 0.18504 0.19036 0.19413 Eigenvalues --- 0.20501 0.21523 0.21889 0.21943 0.21957 Eigenvalues --- 0.22167 0.23269 0.24919 0.25240 0.25632 Eigenvalues --- 0.25757 0.26673 0.26753 0.27051 0.27075 Eigenvalues --- 0.27392 0.27773 0.27863 0.27920 0.27967 Eigenvalues --- 0.28154 0.28230 0.28357 0.28550 0.28711 Eigenvalues --- 0.28831 0.28856 0.28862 0.28880 0.28898 Eigenvalues --- 0.29455 0.30034 0.30168 0.31922 0.33233 Eigenvalues --- 0.33270 0.33495 0.33504 0.33523 0.33548 Eigenvalues --- 0.33570 0.33637 0.33665 0.33669 0.33671 Eigenvalues --- 0.33687 0.33725 0.33781 0.33782 0.33791 Eigenvalues --- 0.33856 0.33862 0.33867 0.33870 0.33897 Eigenvalues --- 0.33976 0.34007 0.34011 0.34055 0.34061 Eigenvalues --- 0.34061 0.34091 0.34145 0.34148 0.34191 Eigenvalues --- 0.34192 0.34209 0.34217 0.34225 0.34231 Eigenvalues --- 0.34247 0.34297 0.34371 0.34415 0.34534 Eigenvalues --- 0.34664 0.34811 0.35112 0.37390 0.41107 Eigenvalues --- 0.53350 0.60547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.94835611D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71507 0.67501 -0.24509 -0.30238 0.07058 RFO-DIIS coefs: 0.05210 0.04614 -0.01144 Iteration 1 RMS(Cart)= 0.00315036 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89474 0.00002 0.00002 0.00009 0.00011 2.89485 R2 2.89205 0.00008 0.00001 0.00027 0.00029 2.89234 R3 2.06919 -0.00005 -0.00019 0.00011 -0.00009 2.06910 R4 2.06882 0.00000 0.00007 -0.00009 -0.00002 2.06880 R5 2.90008 0.00008 0.00035 -0.00042 -0.00007 2.90001 R6 2.07548 0.00000 0.00009 -0.00005 0.00004 2.07552 R7 2.70159 -0.00015 -0.00010 -0.00033 -0.00043 2.70116 R8 2.91138 -0.00006 0.00029 -0.00039 -0.00010 2.91128 R9 2.07187 0.00004 -0.00007 0.00014 0.00007 2.07193 R10 2.07711 0.00003 -0.00003 0.00010 0.00007 2.07717 R11 2.93995 -0.00004 0.00045 -0.00035 0.00010 2.94005 R12 2.06928 -0.00006 -0.00032 0.00020 -0.00012 2.06917 R13 2.06898 -0.00004 0.00023 -0.00031 -0.00009 2.06889 R14 2.96009 0.00015 0.00077 -0.00047 0.00032 2.96041 R15 2.96480 -0.00015 0.00049 -0.00047 0.00002 2.96482 R16 2.94613 -0.00015 0.00039 -0.00083 -0.00044 2.94569 R17 3.95172 0.00005 -0.00024 0.00063 0.00039 3.95211 R18 2.90286 -0.00032 0.00027 -0.00083 -0.00055 2.90231 R19 2.88967 -0.00079 -0.00027 -0.00100 -0.00127 2.88839 R20 2.05661 0.00003 0.00024 -0.00014 0.00009 2.05670 R21 3.82327 -0.00006 -0.00056 0.00001 -0.00055 3.82272 R22 2.90293 0.00014 0.00028 0.00009 0.00036 2.90329 R23 2.07329 0.00009 -0.00024 0.00031 0.00006 2.07336 R24 2.06708 0.00001 -0.00003 0.00007 0.00004 2.06712 R25 2.94925 -0.00002 0.00007 -0.00002 0.00004 2.94929 R26 2.90019 0.00006 0.00040 -0.00029 0.00011 2.90029 R27 2.07378 -0.00005 -0.00029 0.00013 -0.00016 2.07362 R28 2.92586 -0.00003 0.00028 -0.00014 0.00013 2.92600 R29 2.07658 -0.00002 -0.00022 0.00014 -0.00008 2.07650 R30 2.07107 -0.00006 0.00015 -0.00025 -0.00010 2.07098 R31 2.07064 0.00008 -0.00011 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0.00095 3.14114 D172 -2.99802 0.00001 0.00046 0.00074 0.00120 -2.99682 D173 -0.89240 -0.00000 0.00052 0.00053 0.00106 -0.89134 D174 1.20333 0.00001 0.00057 0.00060 0.00116 1.20449 D175 1.34020 0.00000 -0.00062 0.00008 -0.00054 1.33966 D176 -2.82139 -0.00001 -0.00076 0.00017 -0.00059 -2.82198 D177 -0.73910 0.00000 -0.00078 0.00020 -0.00057 -0.73967 D178 -2.68876 -0.00001 -0.00003 -0.00077 -0.00080 -2.68956 D179 -0.56716 -0.00003 -0.00018 -0.00067 -0.00085 -0.56801 D180 1.51513 -0.00001 -0.00019 -0.00064 -0.00083 1.51429 D181 -0.74995 0.00001 -0.00060 0.00003 -0.00057 -0.75052 D182 1.37165 -0.00001 -0.00074 0.00012 -0.00062 1.37103 D183 -2.82925 0.00001 -0.00075 0.00015 -0.00060 -2.82985 D184 0.09141 0.00001 0.00016 0.00058 0.00075 0.09216 D185 2.19940 0.00001 0.00010 0.00067 0.00077 2.20017 D186 -2.02381 0.00001 0.00008 0.00072 0.00081 -2.02301 D187 2.21335 0.00000 0.00021 0.00052 0.00073 2.21408 D188 -1.96185 0.00000 0.00015 0.00061 0.00076 -1.96109 D189 0.09812 0.00000 0.00013 0.00066 0.00079 0.09892 D190 -1.99168 0.00000 0.00009 0.00067 0.00076 -1.99092 D191 0.11630 0.00000 0.00002 0.00076 0.00078 0.11709 D192 2.17628 0.00000 0.00001 0.00081 0.00082 2.17710 D193 0.41132 -0.00000 -0.00005 -0.00028 -0.00033 0.41099 D194 -1.49904 0.00001 0.00001 -0.00024 -0.00023 -1.49927 D195 2.72710 0.00005 0.00025 -0.00018 0.00007 2.72717 D196 -1.68323 -0.00002 0.00005 -0.00044 -0.00039 -1.68362 D197 2.68960 -0.00001 0.00011 -0.00040 -0.00029 2.68930 D198 0.63255 0.00003 0.00035 -0.00034 0.00001 0.63256 D199 2.53442 -0.00002 -0.00000 -0.00040 -0.00041 2.53402 D200 0.62406 -0.00000 0.00006 -0.00036 -0.00030 0.62376 D201 -1.43298 0.00004 0.00030 -0.00030 -0.00000 -1.43298 D202 1.55739 0.00004 0.00259 -0.00005 0.00253 1.55992 D203 -2.52891 0.00002 0.00237 -0.00003 0.00234 -2.52657 D204 -0.51917 0.00001 0.00237 -0.00014 0.00223 -0.51694 D205 -0.63516 0.00002 0.00243 -0.00022 0.00221 -0.63295 D206 1.56172 0.00000 0.00222 -0.00019 0.00202 1.56374 D207 -2.71173 -0.00001 0.00221 -0.00030 0.00191 -2.70982 D208 -2.70001 0.00003 0.00255 -0.00022 0.00233 -2.69768 D209 -0.50314 0.00001 0.00233 -0.00019 0.00214 -0.50099 D210 1.50660 0.00000 0.00233 -0.00030 0.00203 1.50863 D211 1.26100 -0.00001 0.00025 0.00019 0.00044 1.26143 D212 -2.94212 -0.00002 0.00020 0.00017 0.00037 -2.94176 D213 -0.84900 -0.00001 0.00025 0.00013 0.00039 -0.84862 D214 -0.92880 0.00002 0.00047 0.00022 0.00069 -0.92811 D215 1.15126 0.00001 0.00042 0.00020 0.00062 1.15189 D216 -3.03880 0.00002 0.00048 0.00017 0.00064 -3.03816 D217 -2.95128 0.00001 0.00036 0.00024 0.00059 -2.95069 D218 -0.87122 -0.00000 0.00031 0.00022 0.00052 -0.87070 D219 1.22190 0.00000 0.00036 0.00018 0.00054 1.22245 D220 3.03053 -0.00002 -0.00040 -0.00051 -0.00090 3.02963 D221 -1.09826 -0.00001 -0.00035 -0.00045 -0.00080 -1.09907 D222 0.90616 -0.00002 -0.00036 -0.00047 -0.00083 0.90533 D223 -1.01178 -0.00001 -0.00057 -0.00039 -0.00096 -1.01274 D224 1.14262 -0.00000 -0.00052 -0.00034 -0.00087 1.14175 D225 -3.13614 -0.00001 -0.00053 -0.00036 -0.00090 -3.13704 D226 1.01888 0.00001 -0.00036 -0.00038 -0.00074 1.01814 D227 -3.10991 0.00001 -0.00031 -0.00033 -0.00064 -3.11055 D228 -1.10549 0.00001 -0.00032 -0.00035 -0.00067 -1.10616 D229 -3.03280 0.00001 0.00017 0.00021 0.00039 -3.03242 D230 -0.89945 0.00001 0.00017 0.00020 0.00037 -0.89908 D231 1.12805 0.00001 0.00018 0.00021 0.00039 1.12845 D232 1.09719 -0.00000 0.00010 0.00018 0.00027 1.09746 D233 -3.05264 -0.00000 0.00010 0.00016 0.00026 -3.05239 D234 -1.02514 -0.00000 0.00011 0.00017 0.00028 -1.02486 D235 -0.90789 0.00000 0.00014 0.00017 0.00031 -0.90758 D236 1.22546 0.00000 0.00014 0.00015 0.00030 1.22576 D237 -3.03022 0.00000 0.00016 0.00017 0.00032 -3.02990 D238 -3.06163 -0.00000 -0.00005 0.00011 0.00006 -3.06158 D239 -0.93541 -0.00000 -0.00006 0.00011 0.00005 -0.93536 D240 1.07249 0.00000 -0.00007 0.00012 0.00005 1.07255 D241 1.09956 -0.00000 -0.00006 0.00012 0.00006 1.09962 D242 -3.05740 -0.00000 -0.00007 0.00012 0.00005 -3.05735 D243 -1.04949 0.00000 -0.00007 0.00013 0.00006 -1.04944 D244 -0.92578 0.00000 -0.00005 0.00011 0.00006 -0.92572 D245 1.20044 0.00000 -0.00006 0.00011 0.00005 1.20049 D246 -3.07484 0.00000 -0.00007 0.00012 0.00006 -3.07478 D247 3.00804 0.00000 -0.00002 0.00004 0.00002 3.00806 D248 -1.11048 0.00000 -0.00001 0.00004 0.00003 -1.11045 D249 0.96014 -0.00000 -0.00001 0.00003 0.00002 0.96016 D250 0.88102 0.00000 0.00000 0.00003 0.00003 0.88105 D251 3.04569 0.00000 0.00000 0.00003 0.00004 3.04572 D252 -1.16688 0.00000 0.00001 0.00003 0.00003 -1.16685 D253 -1.12183 0.00000 0.00000 0.00003 0.00003 -1.12180 D254 1.04283 0.00000 0.00000 0.00003 0.00003 1.04287 D255 3.11345 -0.00000 0.00001 0.00002 0.00003 3.11348 D256 1.09221 0.00000 0.00000 -0.00001 -0.00001 1.09220 D257 -3.10139 0.00000 0.00000 -0.00001 -0.00001 -3.10140 D258 -0.99977 0.00000 0.00000 -0.00001 -0.00001 -0.99978 D259 -1.09321 -0.00000 -0.00001 -0.00001 -0.00002 -1.09323 D260 0.99638 -0.00000 -0.00001 -0.00002 -0.00002 0.99635 D261 3.09800 -0.00000 -0.00001 -0.00002 -0.00002 3.09797 D262 3.13849 0.00000 -0.00000 -0.00001 -0.00001 3.13848 D263 -1.05510 0.00000 0.00000 -0.00002 -0.00001 -1.05512 D264 1.04652 0.00000 0.00000 -0.00001 -0.00001 1.04650 D265 1.05480 -0.00000 -0.00000 -0.00004 -0.00004 1.05475 D266 -3.13001 -0.00000 0.00000 -0.00005 -0.00005 -3.13006 D267 -1.04655 -0.00000 0.00000 -0.00005 -0.00005 -1.04660 D268 -3.06338 0.00000 0.00000 -0.00003 -0.00003 -3.06342 D269 -0.96501 0.00000 0.00000 -0.00004 -0.00004 -0.96504 D270 1.11845 0.00000 0.00000 -0.00004 -0.00004 1.11841 D271 -1.01312 -0.00000 -0.00001 -0.00003 -0.00004 -1.01316 D272 1.08525 -0.00000 -0.00000 -0.00004 -0.00004 1.08521 D273 -3.11447 -0.00000 -0.00000 -0.00004 -0.00004 -3.11452 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000055 0.000300 YES Maximum Displacement 0.016416 0.001800 NO RMS Displacement 0.003150 0.001200 NO Predicted change in Energy=-4.452970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.032498 -0.640660 -0.040576 2 6 0 -5.314750 -2.069847 -0.514323 3 6 0 -4.340387 -2.513423 -1.613829 4 6 0 -2.862627 -2.249951 -1.267125 5 6 0 -2.582453 -0.769061 -0.881110 6 6 0 -3.558288 -0.386828 0.283289 7 35 0 -3.185698 -1.663640 1.897208 8 6 0 -3.282546 0.958093 0.971729 9 6 0 -1.808699 1.215135 1.284662 10 6 0 -0.851287 0.883471 0.129780 11 6 0 -1.098863 -0.557281 -0.416772 12 6 0 -0.049674 -0.955552 -1.483559 13 1 0 -0.176811 -2.012397 -1.744214 14 1 0 -0.214993 -0.393426 -2.409543 15 6 0 1.406521 -0.742585 -1.017335 16 1 0 2.088575 -1.005356 -1.837674 17 1 0 1.625988 -1.437421 -0.193282 18 6 0 1.645766 0.696765 -0.530518 19 6 0 0.609937 0.989336 0.587093 20 1 0 0.749700 0.189487 1.333908 21 6 0 1.119415 2.287374 1.242792 22 1 0 0.792772 2.381021 2.283664 23 6 0 2.672271 2.193396 1.118987 24 6 0 2.963296 0.911998 0.277701 25 1 0 2.982955 0.072149 0.987983 26 6 0 4.320520 0.846784 -0.483026 27 6 0 4.812471 2.185969 -1.063050 28 1 0 5.160846 2.859517 -0.270346 29 1 0 5.653254 2.026024 -1.746191 30 1 0 4.034677 2.709825 -1.624482 31 6 0 5.402701 0.213066 0.423752 32 6 0 6.757352 -0.056507 -0.247607 33 6 0 7.724497 -0.822606 0.667172 34 6 0 9.143046 -1.032588 0.100717 35 6 0 10.065825 -1.635769 1.170546 36 1 0 9.710911 -2.627685 1.480138 37 1 0 11.089089 -1.753055 0.794162 38 1 0 10.107465 -1.003713 2.065760 39 6 0 9.148986 -1.901993 -1.166108 40 1 0 8.561370 -1.456017 -1.975646 41 1 0 10.170307 -2.043786 -1.539297 42 1 0 8.731282 -2.896257 -0.958094 43 1 0 9.543689 -0.042391 -0.167899 44 1 0 7.807751 -0.279357 1.620188 45 1 0 7.291164 -1.803773 0.916565 46 1 0 6.588487 -0.622160 -1.174749 47 1 0 7.227312 0.890290 -0.546164 48 1 0 5.556748 0.857166 1.303314 49 1 0 5.014393 -0.739640 0.811938 50 1 0 4.176532 0.156187 -1.329232 51 1 0 3.067840 3.089298 0.631979 52 1 0 3.155034 2.137557 2.100576 53 1 0 0.738022 3.169539 0.713516 54 6 0 1.537359 1.680972 -1.715518 55 1 0 0.558342 1.639956 -2.201148 56 1 0 1.698876 2.719405 -1.410020 57 1 0 2.284427 1.440543 -2.480360 58 1 0 -0.946373 -1.235205 0.434470 59 1 0 -1.026484 1.616221 -0.668014 60 1 0 -1.556516 0.592962 2.152471 61 1 0 -1.691095 2.257560 1.594622 62 1 0 -3.895398 1.035694 1.867786 63 35 0 -4.002745 2.500742 -0.120821 64 6 0 -2.867080 0.095867 -2.146305 65 1 0 -3.926141 0.128049 -2.405214 66 1 0 -2.535034 1.127672 -2.040664 67 1 0 -2.341113 -0.346920 -2.998188 68 1 0 -2.552113 -2.904058 -0.445753 69 1 0 -2.248791 -2.516621 -2.133557 70 1 0 -4.617364 -1.990669 -2.536949 71 1 0 -4.479736 -3.585507 -1.812428 72 1 0 -5.216338 -2.741724 0.348929 73 8 0 -6.666792 -2.068975 -0.978168 74 1 0 -6.905908 -2.987166 -1.178712 75 1 0 -5.342024 0.056687 -0.825914 76 1 0 -5.650618 -0.416710 0.834798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2208010 0.0424339 0.0397147 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4458.0912408888 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.12D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000071 0.000027 -0.000060 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. SCF Done: E(RB3LYP) = -6275.24638477 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0069 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 -0.000009091 -0.000036049 0.000020807 2 6 0.000015034 -0.000045775 -0.000038931 3 6 0.000046481 0.000053191 -0.000007298 4 6 0.000009669 -0.000026745 -0.000068033 5 6 -0.000048293 0.000032808 0.000057650 6 6 0.000068369 -0.000103664 -0.000119936 7 35 0.000054542 0.000111099 -0.000065895 8 6 0.000173494 0.000293057 -0.000087108 9 6 -0.000247680 -0.000440446 0.000104473 10 6 0.000003236 0.000014198 0.000026399 11 6 0.000062956 -0.000001849 0.000103976 12 6 -0.000047697 0.000011659 0.000042890 13 1 0.000011715 0.000009006 -0.000022900 14 1 -0.000007997 -0.000042909 -0.000011974 15 6 -0.000013161 -0.000021113 0.000009527 16 1 0.000005528 0.000008424 -0.000012239 17 1 -0.000007232 -0.000012327 -0.000003611 18 6 -0.000017028 0.000013710 -0.000003231 19 6 0.000031947 0.000046390 -0.000051203 20 1 -0.000007503 -0.000010349 -0.000002968 21 6 -0.000006501 -0.000000602 0.000016889 22 1 -0.000000005 -0.000003144 -0.000006293 23 6 0.000018992 -0.000008726 -0.000001584 24 6 -0.000010249 -0.000001073 0.000022107 25 1 0.000000128 -0.000005735 -0.000003589 26 6 0.000007633 -0.000006306 -0.000001731 27 6 -0.000009243 0.000001496 0.000014647 28 1 -0.000004957 -0.000001324 -0.000002331 29 1 0.000000129 -0.000000196 0.000000657 30 1 -0.000007936 -0.000018704 0.000000615 31 6 0.000004472 0.000008871 0.000002320 32 6 -0.000000214 0.000000213 -0.000001849 33 6 0.000000301 0.000001692 -0.000000020 34 6 0.000000267 -0.000000771 0.000000264 35 6 0.000000748 -0.000000023 0.000000085 36 1 0.000000854 -0.000000592 0.000000475 37 1 0.000000607 -0.000000298 0.000000223 38 1 0.000000296 -0.000000090 0.000000657 39 6 -0.000000155 0.000000240 -0.000000670 40 1 0.000000566 -0.000000565 -0.000000775 41 1 0.000000787 -0.000000480 -0.000000617 42 1 0.000001037 -0.000000916 -0.000000287 43 1 0.000000089 -0.000000043 -0.000000260 44 1 -0.000000021 0.000000275 0.000001071 45 1 0.000000824 -0.000001189 0.000000098 46 1 -0.000000694 -0.000000289 -0.000000015 47 1 0.000000942 -0.000000763 -0.000001270 48 1 -0.000000421 -0.000000623 0.000000140 49 1 0.000002740 0.000001209 0.000000526 50 1 -0.000000934 -0.000001072 -0.000005640 51 1 0.000002431 0.000006628 -0.000006690 52 1 -0.000002807 0.000000267 0.000004775 53 1 -0.000007412 0.000000232 0.000004503 54 6 -0.000009004 0.000019307 0.000005031 55 1 0.000011949 0.000005558 0.000000943 56 1 0.000008877 0.000000691 -0.000003697 57 1 0.000009966 0.000002043 -0.000009678 58 1 -0.000047933 0.000009335 -0.000021473 59 1 -0.000025244 0.000034177 -0.000021247 60 1 -0.000007703 0.000038187 0.000069514 61 1 -0.000000581 -0.000041417 -0.000003102 62 1 0.000003277 0.000067574 0.000060517 63 35 0.000052391 0.000029209 0.000008267 64 6 -0.000025647 -0.000025419 -0.000024894 65 1 0.000006547 -0.000005766 0.000000258 66 1 -0.000010710 -0.000000888 0.000026890 67 1 0.000028617 0.000006191 -0.000005699 68 1 -0.000021128 0.000016638 0.000020792 69 1 -0.000019971 -0.000002489 -0.000021238 70 1 0.000006414 -0.000023313 -0.000011439 71 1 -0.000011971 0.000018727 0.000013437 72 1 0.000003132 -0.000005034 0.000008191 73 8 -0.000034042 0.000046514 -0.000011938 74 1 0.000030129 -0.000026392 0.000001810 75 1 -0.000021260 -0.000003075 0.000016430 76 1 0.000004310 0.000019724 -0.000004505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440446 RMS 0.000048426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465726 RMS 0.000027953 Search for a local minimum. Step number 14 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -3.91D-06 DEPred=-4.45D-06 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 2.9972D+00 4.2918D-02 Trust test= 8.79D-01 RLast= 1.43D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00230 0.00230 0.00232 0.00236 Eigenvalues --- 0.00269 0.00283 0.00288 0.00290 0.00293 Eigenvalues --- 0.00340 0.00434 0.00464 0.00524 0.00539 Eigenvalues --- 0.00603 0.00720 0.01220 0.01382 0.01418 Eigenvalues --- 0.01629 0.01997 0.02107 0.02307 0.02493 Eigenvalues --- 0.02847 0.03042 0.03114 0.03162 0.03184 Eigenvalues --- 0.03204 0.03396 0.03473 0.03583 0.03642 Eigenvalues --- 0.03692 0.03751 0.03887 0.04141 0.04195 Eigenvalues --- 0.04296 0.04423 0.04580 0.04639 0.04648 Eigenvalues --- 0.04654 0.04691 0.04693 0.04741 0.04774 Eigenvalues --- 0.04803 0.04832 0.04879 0.04939 0.05051 Eigenvalues --- 0.05089 0.05120 0.05150 0.05202 0.05226 Eigenvalues --- 0.05244 0.05318 0.05339 0.05399 0.05427 Eigenvalues --- 0.05465 0.05466 0.05473 0.05490 0.05540 Eigenvalues --- 0.05584 0.05603 0.05703 0.05744 0.05804 Eigenvalues --- 0.05967 0.06309 0.06591 0.06786 0.06862 Eigenvalues --- 0.06964 0.07247 0.07328 0.07587 0.07724 Eigenvalues --- 0.08105 0.08202 0.08287 0.08369 0.08415 Eigenvalues --- 0.08460 0.08519 0.08683 0.08755 0.08797 Eigenvalues --- 0.09244 0.09969 0.10041 0.10131 0.10405 Eigenvalues --- 0.11165 0.11304 0.11972 0.12067 0.12177 Eigenvalues --- 0.12517 0.12548 0.12904 0.13490 0.13931 Eigenvalues --- 0.15039 0.15325 0.15650 0.15921 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16025 0.16077 0.16108 0.16235 0.16464 Eigenvalues --- 0.16669 0.17063 0.17108 0.17587 0.17666 Eigenvalues --- 0.17759 0.18060 0.18476 0.19079 0.19451 Eigenvalues --- 0.20555 0.21502 0.21890 0.21943 0.21961 Eigenvalues --- 0.22128 0.23505 0.25008 0.25253 0.25643 Eigenvalues --- 0.25787 0.26693 0.26864 0.27061 0.27099 Eigenvalues --- 0.27542 0.27851 0.27881 0.27928 0.28006 Eigenvalues --- 0.28155 0.28250 0.28357 0.28624 0.28776 Eigenvalues --- 0.28805 0.28831 0.28862 0.28880 0.28899 Eigenvalues --- 0.29390 0.29977 0.30661 0.31990 0.33226 Eigenvalues --- 0.33269 0.33479 0.33500 0.33523 0.33548 Eigenvalues --- 0.33570 0.33633 0.33665 0.33669 0.33672 Eigenvalues --- 0.33688 0.33725 0.33781 0.33783 0.33792 Eigenvalues --- 0.33797 0.33863 0.33867 0.33897 0.33940 Eigenvalues --- 0.33976 0.34010 0.34038 0.34055 0.34061 Eigenvalues --- 0.34061 0.34084 0.34131 0.34166 0.34186 Eigenvalues --- 0.34192 0.34213 0.34217 0.34224 0.34246 Eigenvalues --- 0.34270 0.34297 0.34372 0.34402 0.34601 Eigenvalues --- 0.34715 0.35040 0.35112 0.37498 0.40744 Eigenvalues --- 0.53315 0.53801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.85829325D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88432 0.10275 0.10515 -0.01118 -0.21731 RFO-DIIS coefs: 0.11982 0.01030 0.01163 -0.00549 Iteration 1 RMS(Cart)= 0.00053905 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89485 -0.00003 0.00007 -0.00007 -0.00001 2.89484 R2 2.89234 0.00002 0.00029 -0.00014 0.00015 2.89249 R3 2.06910 -0.00001 -0.00017 0.00013 -0.00004 2.06907 R4 2.06880 -0.00000 0.00003 -0.00004 -0.00001 2.06879 R5 2.90001 0.00000 0.00015 -0.00017 -0.00003 2.89998 R6 2.07552 -0.00000 0.00001 0.00002 0.00003 2.07555 R7 2.70116 -0.00002 -0.00008 -0.00009 -0.00018 2.70099 R8 2.91128 -0.00004 0.00015 -0.00032 -0.00017 2.91111 R9 2.07193 0.00003 0.00000 0.00007 0.00007 2.07201 R10 2.07717 0.00001 -0.00003 0.00007 0.00004 2.07722 R11 2.94005 -0.00009 0.00006 -0.00026 -0.00021 2.93984 R12 2.06917 0.00003 -0.00012 0.00017 0.00005 2.06922 R13 2.06889 -0.00003 0.00010 -0.00018 -0.00008 2.06881 R14 2.96041 -0.00008 0.00029 -0.00047 -0.00017 2.96024 R15 2.96482 -0.00007 0.00010 -0.00002 0.00008 2.96490 R16 2.94569 0.00002 0.00028 -0.00032 -0.00004 2.94565 R17 3.95211 0.00003 -0.00004 0.00031 0.00027 3.95238 R18 2.90231 -0.00012 -0.00022 -0.00003 -0.00025 2.90206 R19 2.88839 -0.00047 -0.00009 -0.00079 -0.00089 2.88750 R20 2.05670 -0.00000 0.00012 -0.00008 0.00004 2.05674 R21 3.82272 -0.00002 -0.00017 -0.00005 -0.00023 3.82250 R22 2.90329 0.00001 0.00012 0.00011 0.00022 2.90352 R23 2.07336 0.00006 -0.00010 0.00019 0.00009 2.07345 R24 2.06712 0.00000 -0.00001 0.00003 0.00002 2.06714 R25 2.94929 -0.00000 0.00000 0.00016 0.00016 2.94945 R26 2.90029 0.00004 0.00020 -0.00007 0.00014 2.90043 R27 2.07362 -0.00002 -0.00019 0.00007 -0.00012 2.07350 R28 2.92600 -0.00005 0.00014 -0.00021 -0.00007 2.92593 R29 2.07650 0.00002 -0.00011 0.00009 -0.00002 2.07649 R30 2.07098 -0.00002 0.00008 -0.00014 -0.00007 2.07091 R31 2.07075 0.00003 -0.00003 0.00011 0.00008 2.07083 R32 2.91730 -0.00001 0.00006 -0.00010 -0.00004 2.91726 R33 2.07629 0.00000 0.00001 0.00000 0.00001 2.07631 R34 2.07872 -0.00001 0.00001 -0.00004 -0.00002 2.07870 R35 2.90671 0.00001 0.00011 -0.00009 0.00002 2.90674 R36 2.93218 -0.00001 0.00012 -0.00006 0.00006 2.93224 R37 2.94908 -0.00004 -0.00001 -0.00003 -0.00004 2.94904 R38 2.91817 -0.00000 -0.00011 0.00007 -0.00004 2.91813 R39 2.08472 -0.00001 -0.00004 0.00001 -0.00003 2.08470 R40 2.91190 -0.00001 0.00005 -0.00010 -0.00005 2.91185 R41 2.06912 -0.00000 0.00001 -0.00001 -0.00000 2.06912 R42 2.94914 0.00001 -0.00006 0.00009 0.00003 2.94917 R43 2.07337 -0.00000 0.00001 -0.00002 -0.00001 2.07337 R44 2.94848 -0.00000 0.00000 0.00000 0.00001 2.94849 R45 2.06689 0.00001 0.00001 0.00001 0.00002 2.06691 R46 2.06983 -0.00000 0.00001 -0.00001 -0.00000 2.06983 R47 2.07890 -0.00001 0.00000 -0.00002 -0.00001 2.07889 R48 2.94277 -0.00001 -0.00004 0.00002 -0.00002 2.94275 R49 2.91034 -0.00002 -0.00001 -0.00000 -0.00002 2.91032 R50 2.92448 0.00001 0.00002 0.00000 0.00002 2.92450 R51 2.08189 -0.00000 0.00001 -0.00001 -0.00001 2.08189 R52 2.07303 0.00000 0.00000 0.00000 0.00000 2.07304 R53 2.06938 0.00000 -0.00000 0.00000 0.00000 2.06938 R54 2.06542 0.00002 0.00002 -0.00001 0.00000 2.06542 R55 2.90211 0.00000 0.00000 -0.00000 0.00000 2.90212 R56 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 R57 2.07794 -0.00000 -0.00000 0.00000 -0.00000 2.07794 R58 2.90250 0.00000 -0.00000 0.00001 0.00000 2.90250 R59 2.07704 -0.00000 -0.00000 0.00000 -0.00000 2.07704 R60 2.07562 0.00000 -0.00000 0.00000 0.00000 2.07562 R61 2.91364 0.00000 0.00000 -0.00000 0.00000 2.91364 R62 2.07895 -0.00000 0.00000 -0.00000 -0.00000 2.07895 R63 2.08098 -0.00000 0.00000 -0.00000 -0.00000 2.08098 R64 2.90298 0.00000 -0.00000 0.00000 0.00000 2.90298 R65 2.90351 -0.00000 0.00000 -0.00000 -0.00000 2.90351 R66 2.08141 0.00000 -0.00000 0.00000 0.00000 2.08141 R67 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 R68 2.07224 0.00000 -0.00000 0.00000 0.00000 2.07224 R69 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-0.00001 -0.00001 -0.00002 -0.00003 -3.07449 D120 1.11413 -0.00002 0.00006 -0.00013 -0.00007 1.11406 D121 -1.03015 -0.00002 0.00078 -0.00030 0.00048 -1.02967 D122 1.00042 -0.00002 0.00072 -0.00019 0.00053 1.00095 D123 3.14094 -0.00002 0.00048 0.00004 0.00053 3.14147 D124 3.01283 0.00000 0.00069 -0.00035 0.00034 3.01316 D125 -1.23979 -0.00000 0.00062 -0.00023 0.00039 -1.23940 D126 0.90073 0.00000 0.00039 0.00000 0.00039 0.90112 D127 1.00081 -0.00000 0.00070 -0.00019 0.00051 1.00132 D128 3.03137 -0.00001 0.00064 -0.00007 0.00057 3.03194 D129 -1.11128 -0.00000 0.00040 0.00016 0.00056 -1.11072 D130 -3.10034 0.00001 -0.00014 -0.00010 -0.00024 -3.10057 D131 1.15826 0.00001 -0.00011 -0.00020 -0.00031 1.15794 D132 -0.94384 0.00001 -0.00022 -0.00005 -0.00027 -0.94412 D133 1.05946 -0.00000 -0.00025 -0.00001 -0.00027 1.05919 D134 -0.96513 -0.00000 -0.00023 -0.00011 -0.00034 -0.96548 D135 -3.06723 -0.00001 -0.00034 0.00004 -0.00030 -3.06753 D136 -0.94733 -0.00001 -0.00034 -0.00009 -0.00043 -0.94776 D137 -2.97192 -0.00001 -0.00032 -0.00018 -0.00050 -2.97242 D138 1.20917 -0.00001 -0.00043 -0.00003 -0.00046 1.20870 D139 0.97384 -0.00000 -0.00009 0.00019 0.00011 0.97394 D140 2.88964 0.00000 0.00001 0.00017 0.00018 2.88983 D141 -1.17378 -0.00002 -0.00003 0.00013 0.00010 -1.17368 D142 3.10824 0.00001 -0.00028 0.00048 0.00020 3.10844 D143 -1.25914 0.00001 -0.00018 0.00045 0.00027 -1.25886 D144 0.96063 -0.00001 -0.00023 0.00042 0.00019 0.96082 D145 -1.13094 0.00001 -0.00027 0.00041 0.00014 -1.13080 D146 0.78487 0.00001 -0.00017 0.00039 0.00022 0.78509 D147 3.00463 -0.00001 -0.00022 0.00035 0.00013 3.00477 D148 -1.05492 0.00001 0.00036 -0.00018 0.00018 -1.05474 D149 0.96358 -0.00000 0.00025 -0.00022 0.00003 0.96361 D150 2.91355 0.00000 0.00017 -0.00010 0.00008 2.91363 D151 3.12973 0.00001 0.00023 -0.00008 0.00015 3.12988 D152 -1.13495 -0.00001 0.00013 -0.00013 0.00000 -1.13495 D153 0.81502 -0.00000 0.00005 -0.00000 0.00005 0.81507 D154 1.06400 0.00002 0.00035 -0.00023 0.00013 1.06412 D155 3.08250 0.00001 0.00025 -0.00027 -0.00002 3.08248 D156 -1.25071 0.00001 0.00017 -0.00015 0.00002 -1.25069 D157 -2.74083 0.00000 -0.00023 0.00029 0.00006 -2.74077 D158 -0.80148 -0.00000 -0.00013 0.00029 0.00016 -0.80133 D159 1.23715 0.00001 -0.00002 0.00023 0.00021 1.23736 D160 -0.74243 -0.00000 -0.00006 0.00022 0.00016 -0.74228 D161 1.19691 -0.00000 0.00004 0.00021 0.00026 1.19717 D162 -3.04764 0.00000 0.00015 0.00015 0.00030 -3.04734 D163 1.33685 0.00001 -0.00021 0.00040 0.00019 1.33704 D164 -3.00699 0.00001 -0.00010 0.00039 0.00029 -3.00670 D165 -0.96836 0.00002 0.00001 0.00033 0.00034 -0.96802 D166 1.03331 -0.00000 0.00038 -0.00063 -0.00025 1.03307 D167 3.13879 0.00000 0.00035 -0.00056 -0.00021 3.13859 D168 -1.04856 -0.00000 0.00036 -0.00057 -0.00021 -1.04877 D169 -1.06017 -0.00001 0.00030 -0.00059 -0.00028 -1.06045 D170 1.04531 0.00000 0.00028 -0.00052 -0.00024 1.04507 D171 3.14114 -0.00001 0.00028 -0.00053 -0.00025 3.14089 D172 -2.99682 -0.00001 0.00041 -0.00074 -0.00033 -2.99715 D173 -0.89134 0.00000 0.00038 -0.00067 -0.00029 -0.89163 D174 1.20449 -0.00001 0.00039 -0.00068 -0.00030 1.20420 D175 1.33966 0.00000 -0.00018 0.00004 -0.00014 1.33952 D176 -2.82198 0.00001 -0.00022 0.00009 -0.00013 -2.82210 D177 -0.73967 0.00000 -0.00027 0.00016 -0.00011 -0.73978 D178 -2.68956 0.00000 0.00001 -0.00022 -0.00021 -2.68977 D179 -0.56801 0.00001 -0.00003 -0.00017 -0.00020 -0.56821 D180 1.51429 0.00001 -0.00008 -0.00010 -0.00018 1.51411 D181 -0.75052 -0.00000 -0.00007 -0.00004 -0.00011 -0.75063 D182 1.37103 0.00001 -0.00011 0.00001 -0.00010 1.37093 D183 -2.82985 0.00000 -0.00016 0.00008 -0.00008 -2.82993 D184 0.09216 -0.00001 0.00001 0.00029 0.00031 0.09247 D185 2.20017 -0.00001 -0.00003 0.00042 0.00039 2.20056 D186 -2.02301 -0.00001 -0.00006 0.00043 0.00037 -2.02264 D187 2.21408 0.00000 0.00008 0.00027 0.00035 2.21444 D188 -1.96109 0.00000 0.00004 0.00039 0.00044 -1.96066 D189 0.09892 0.00000 0.00001 0.00040 0.00041 0.09933 D190 -1.99092 -0.00000 0.00003 0.00030 0.00033 -1.99058 D191 0.11709 0.00000 -0.00001 0.00043 0.00042 0.11751 D192 2.17710 0.00000 -0.00004 0.00043 0.00039 2.17749 D193 0.41099 0.00001 0.00004 -0.00032 -0.00028 0.41071 D194 -1.49927 -0.00000 -0.00007 -0.00029 -0.00036 -1.49963 D195 2.72717 -0.00002 -0.00016 -0.00022 -0.00038 2.72679 D196 -1.68362 0.00001 0.00012 -0.00050 -0.00038 -1.68400 D197 2.68930 -0.00000 0.00001 -0.00047 -0.00046 2.68885 D198 0.63256 -0.00002 -0.00008 -0.00040 -0.00048 0.63208 D199 2.53402 0.00001 0.00008 -0.00043 -0.00035 2.53367 D200 0.62376 -0.00000 -0.00003 -0.00040 -0.00042 0.62333 D201 -1.43298 -0.00002 -0.00012 -0.00033 -0.00045 -1.43343 D202 1.55992 -0.00002 -0.00043 0.00007 -0.00036 1.55956 D203 -2.52657 -0.00001 -0.00043 0.00003 -0.00040 -2.52697 D204 -0.51694 -0.00000 -0.00037 0.00002 -0.00035 -0.51730 D205 -0.63295 -0.00001 -0.00022 -0.00004 -0.00026 -0.63321 D206 1.56374 -0.00000 -0.00022 -0.00008 -0.00029 1.56344 D207 -2.70982 0.00001 -0.00016 -0.00009 -0.00025 -2.71007 D208 -2.69768 -0.00002 -0.00031 0.00001 -0.00030 -2.69799 D209 -0.50099 -0.00001 -0.00032 -0.00003 -0.00034 -0.50134 D210 1.50863 0.00000 -0.00026 -0.00004 -0.00030 1.50834 D211 1.26143 0.00001 0.00007 -0.00008 -0.00001 1.26142 D212 -2.94176 0.00001 0.00008 -0.00009 -0.00001 -2.94177 D213 -0.84862 0.00001 0.00009 -0.00009 -0.00000 -0.84862 D214 -0.92811 -0.00001 0.00007 -0.00007 -0.00000 -0.92811 D215 1.15189 -0.00000 0.00008 -0.00008 -0.00000 1.15188 D216 -3.03816 -0.00001 0.00009 -0.00009 0.00000 -3.03815 D217 -2.95069 -0.00001 0.00002 -0.00006 -0.00004 -2.95073 D218 -0.87070 -0.00000 0.00004 -0.00007 -0.00004 -0.87073 D219 1.22245 -0.00000 0.00005 -0.00008 -0.00003 1.22241 D220 3.02963 0.00001 0.00009 0.00007 0.00016 3.02978 D221 -1.09907 0.00001 0.00010 0.00004 0.00014 -1.09893 D222 0.90533 0.00001 0.00010 0.00005 0.00015 0.90548 D223 -1.01274 -0.00001 0.00002 0.00009 0.00011 -1.01263 D224 1.14175 -0.00001 0.00003 0.00006 0.00009 1.14184 D225 -3.13704 -0.00001 0.00003 0.00007 0.00010 -3.13694 D226 1.01814 -0.00000 0.00004 0.00010 0.00014 1.01828 D227 -3.11055 -0.00000 0.00005 0.00007 0.00012 -3.11043 D228 -1.10616 -0.00000 0.00005 0.00008 0.00013 -1.10602 D229 -3.03242 -0.00000 0.00005 -0.00002 0.00003 -3.03238 D230 -0.89908 -0.00000 0.00005 -0.00003 0.00003 -0.89905 D231 1.12845 -0.00000 0.00006 -0.00004 0.00002 1.12847 D232 1.09746 0.00000 0.00004 0.00001 0.00005 1.09751 D233 -3.05239 0.00000 0.00004 0.00000 0.00004 -3.05234 D234 -1.02486 0.00000 0.00005 -0.00001 0.00004 -1.02482 D235 -0.90758 0.00000 0.00006 -0.00001 0.00004 -0.90753 D236 1.22576 0.00000 0.00006 -0.00002 0.00004 1.22580 D237 -3.02990 -0.00000 0.00006 -0.00003 0.00004 -3.02986 D238 -3.06158 0.00000 0.00000 0.00008 0.00008 -3.06150 D239 -0.93536 0.00000 -0.00001 0.00009 0.00008 -0.93528 D240 1.07255 0.00000 -0.00001 0.00009 0.00008 1.07263 D241 1.09962 0.00000 -0.00000 0.00008 0.00008 1.09971 D242 -3.05735 0.00000 -0.00001 0.00009 0.00009 -3.05726 D243 -1.04944 0.00000 -0.00001 0.00010 0.00009 -1.04935 D244 -0.92572 0.00000 0.00000 0.00008 0.00009 -0.92563 D245 1.20049 0.00000 -0.00001 0.00009 0.00009 1.20058 D246 -3.07478 0.00000 -0.00001 0.00010 0.00009 -3.07469 D247 3.00806 0.00000 -0.00001 0.00005 0.00004 3.00810 D248 -1.11045 0.00000 -0.00001 0.00006 0.00004 -1.11041 D249 0.96016 0.00000 -0.00001 0.00005 0.00004 0.96020 D250 0.88105 0.00000 -0.00000 0.00004 0.00004 0.88109 D251 3.04572 -0.00000 -0.00000 0.00004 0.00004 3.04576 D252 -1.16685 -0.00000 -0.00000 0.00004 0.00004 -1.16681 D253 -1.12180 -0.00000 -0.00000 0.00004 0.00003 -1.12177 D254 1.04287 -0.00000 -0.00000 0.00004 0.00004 1.04291 D255 3.11348 -0.00000 -0.00000 0.00004 0.00003 3.11352 D256 1.09220 0.00000 0.00000 0.00000 0.00000 1.09220 D257 -3.10140 0.00000 0.00000 0.00000 0.00000 -3.10140 D258 -0.99978 0.00000 -0.00000 0.00000 0.00000 -0.99977 D259 -1.09323 -0.00000 -0.00001 0.00000 -0.00000 -1.09324 D260 0.99635 -0.00000 -0.00001 0.00000 -0.00001 0.99635 D261 3.09797 -0.00000 -0.00001 0.00000 -0.00001 3.09797 D262 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D263 -1.05512 0.00000 -0.00000 0.00000 -0.00000 -1.05512 D264 1.04650 0.00000 -0.00000 0.00000 0.00000 1.04650 D265 1.05475 -0.00000 -0.00000 -0.00001 -0.00001 1.05475 D266 -3.13006 -0.00000 -0.00000 -0.00001 -0.00001 -3.13007 D267 -1.04660 -0.00000 -0.00000 -0.00001 -0.00001 -1.04661 D268 -3.06342 0.00000 0.00000 -0.00000 -0.00000 -3.06342 D269 -0.96504 0.00000 0.00000 -0.00000 -0.00000 -0.96505 D270 1.11841 0.00000 -0.00000 -0.00000 -0.00000 1.11841 D271 -1.01316 0.00000 -0.00000 -0.00000 -0.00001 -1.01317 D272 1.08521 -0.00000 -0.00000 -0.00000 -0.00001 1.08520 D273 -3.11452 -0.00000 -0.00001 -0.00000 -0.00001 -3.11452 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002894 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-8.486500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.032648 -0.641307 -0.039808 2 6 0 -5.314586 -2.070424 -0.513948 3 6 0 -4.340436 -2.513360 -1.613881 4 6 0 -2.862787 -2.249823 -1.267155 5 6 0 -2.582825 -0.768960 -0.881332 6 6 0 -3.558295 -0.386842 0.283288 7 35 0 -3.184325 -1.663169 1.897461 8 6 0 -3.282736 0.958068 0.971520 9 6 0 -1.809327 1.215289 1.284079 10 6 0 -0.851503 0.883733 0.129350 11 6 0 -1.099094 -0.557045 -0.417368 12 6 0 -0.050001 -0.955110 -1.484273 13 1 0 -0.177208 -2.011796 -1.745392 14 1 0 -0.215315 -0.392491 -2.410007 15 6 0 1.406099 -0.742518 -1.017654 16 1 0 2.088399 -1.005263 -1.837806 17 1 0 1.625159 -1.437490 -0.193625 18 6 0 1.645607 0.696707 -0.530557 19 6 0 0.609706 0.989433 0.586990 20 1 0 0.749106 0.189524 1.333785 21 6 0 1.119429 2.287288 1.242797 22 1 0 0.792566 2.381107 2.283583 23 6 0 2.672297 2.192756 1.119363 24 6 0 2.963110 0.911504 0.277777 25 1 0 2.982666 0.071445 0.987803 26 6 0 4.320328 0.846412 -0.482950 27 6 0 4.812134 2.185677 -1.062886 28 1 0 5.160442 2.859217 -0.270143 29 1 0 5.652932 2.025850 -1.746036 30 1 0 4.034286 2.709494 -1.624280 31 6 0 5.402609 0.212772 0.423783 32 6 0 6.757326 -0.056456 -0.247585 33 6 0 7.724587 -0.822536 0.667091 34 6 0 9.143215 -1.032077 0.100672 35 6 0 10.066059 -1.635332 1.170403 36 1 0 9.711337 -2.627403 1.479722 37 1 0 11.089370 -1.752306 0.794051 38 1 0 10.107512 -1.003495 2.065780 39 6 0 9.149424 -1.901156 -1.166374 40 1 0 8.561762 -1.455103 -1.975835 41 1 0 10.170800 -2.042628 -1.539535 42 1 0 8.731927 -2.895566 -0.958643 43 1 0 9.543665 -0.041726 -0.167669 44 1 0 7.807665 -0.279477 1.620230 45 1 0 7.291455 -1.803852 0.916243 46 1 0 6.588580 -0.621995 -1.174819 47 1 0 7.227124 0.890471 -0.545984 48 1 0 5.556524 0.856796 1.303422 49 1 0 5.014478 -0.740057 0.811844 50 1 0 4.176367 0.155850 -1.329185 51 1 0 3.068392 3.088678 0.632798 52 1 0 3.154729 2.136387 2.101083 53 1 0 0.738432 3.169553 0.713411 54 6 0 1.537580 1.681017 -1.715477 55 1 0 0.558711 1.640091 -2.201418 56 1 0 1.699069 2.719424 -1.409884 57 1 0 2.284833 1.440651 -2.480162 58 1 0 -0.946483 -1.234880 0.433913 59 1 0 -1.026265 1.616563 -0.668378 60 1 0 -1.556710 0.592833 2.151619 61 1 0 -1.691894 2.257709 1.594157 62 1 0 -3.895153 1.035063 1.867949 63 35 0 -4.003415 2.500447 -0.120871 64 6 0 -2.868010 0.095796 -2.146492 65 1 0 -3.926991 0.126837 -2.405928 66 1 0 -2.537253 1.127971 -2.040489 67 1 0 -2.341028 -0.346194 -2.998203 68 1 0 -2.552389 -2.903794 -0.445595 69 1 0 -2.248804 -2.516447 -2.133443 70 1 0 -4.617663 -1.990312 -2.536803 71 1 0 -4.479592 -3.585436 -1.812790 72 1 0 -5.215555 -2.742623 0.349002 73 8 0 -6.666755 -2.069686 -0.977133 74 1 0 -6.905360 -2.987616 -1.179479 75 1 0 -5.343030 0.056097 -0.824729 76 1 0 -5.650250 -0.417921 0.836069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2208256 0.0424335 0.0397157 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4458.1576389718 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.12D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000013 -0.000017 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -6275.24638571 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0069 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 0.000019677 0.000015292 0.000012222 2 6 0.000010521 0.000004046 -0.000045567 3 6 0.000038073 0.000013440 0.000029678 4 6 0.000000749 -0.000009941 -0.000057912 5 6 -0.000033973 0.000049841 0.000034698 6 6 0.000039374 -0.000133818 -0.000046555 7 35 0.000034108 0.000067412 -0.000015213 8 6 0.000072982 0.000188788 -0.000024167 9 6 -0.000079882 -0.000186748 0.000048070 10 6 -0.000016150 -0.000003526 0.000025163 11 6 0.000032190 -0.000007623 0.000051337 12 6 -0.000056660 -0.000004202 0.000004790 13 1 0.000009372 0.000006792 -0.000002529 14 1 -0.000004681 -0.000011280 0.000002587 15 6 0.000010818 -0.000016073 -0.000007048 16 1 -0.000000167 0.000004344 -0.000005875 17 1 -0.000007360 -0.000008485 0.000006145 18 6 -0.000027455 0.000005510 0.000009250 19 6 0.000017923 0.000012030 -0.000015306 20 1 0.000000842 0.000006938 0.000002379 21 6 -0.000009207 -0.000006060 0.000011515 22 1 -0.000001246 -0.000001518 -0.000001864 23 6 0.000006797 -0.000009039 -0.000008654 24 6 -0.000004421 -0.000000767 0.000013403 25 1 -0.000003908 -0.000002527 -0.000002654 26 6 0.000005668 0.000000605 -0.000002022 27 6 -0.000000835 0.000000929 0.000009059 28 1 -0.000001558 -0.000000533 0.000000460 29 1 0.000000263 -0.000000877 -0.000001029 30 1 -0.000005266 -0.000012200 0.000000168 31 6 0.000003126 0.000003149 0.000002872 32 6 0.000000167 0.000000253 -0.000000521 33 6 0.000000529 0.000000534 0.000000007 34 6 0.000000356 -0.000000190 -0.000000194 35 6 0.000000469 -0.000000233 0.000000035 36 1 0.000000776 -0.000000543 0.000000528 37 1 0.000000510 -0.000000419 0.000000107 38 1 0.000000249 -0.000000101 0.000000636 39 6 0.000000440 -0.000000347 -0.000000323 40 1 0.000000493 -0.000000490 -0.000000848 41 1 0.000000609 -0.000000499 -0.000000514 42 1 0.000000808 -0.000000810 -0.000000240 43 1 -0.000000057 -0.000000096 -0.000000264 44 1 0.000000094 0.000000228 0.000000873 45 1 0.000000558 -0.000000851 0.000000309 46 1 -0.000000085 -0.000000148 -0.000000118 47 1 0.000000031 -0.000000363 -0.000000501 48 1 -0.000000919 -0.000001103 0.000000242 49 1 0.000000897 0.000000287 0.000000415 50 1 0.000002768 0.000001060 -0.000004240 51 1 -0.000005009 0.000002366 0.000000019 52 1 -0.000003508 0.000000883 0.000003206 53 1 -0.000002108 0.000000553 0.000000090 54 6 -0.000001337 0.000001870 -0.000005934 55 1 0.000007416 0.000009098 -0.000002146 56 1 0.000005064 0.000001942 -0.000006035 57 1 0.000005543 0.000004660 -0.000004588 58 1 -0.000031230 0.000009092 -0.000005963 59 1 -0.000012270 -0.000018735 -0.000029798 60 1 -0.000030147 0.000012291 0.000014597 61 1 0.000007203 -0.000013252 0.000004179 62 1 0.000006717 0.000018183 0.000014576 63 35 0.000022661 0.000011435 -0.000007630 64 6 0.000012032 -0.000005959 -0.000053219 65 1 -0.000003060 0.000010260 0.000004575 66 1 -0.000000215 0.000004968 0.000024041 67 1 0.000005486 -0.000002748 -0.000007230 68 1 -0.000000879 0.000006388 0.000019290 69 1 -0.000000730 -0.000006959 0.000002438 70 1 -0.000005042 -0.000000772 0.000004725 71 1 -0.000014309 0.000009155 0.000002626 72 1 -0.000003300 -0.000000297 0.000005027 73 8 -0.000039752 -0.000004099 0.000000597 74 1 0.000026686 -0.000014613 0.000005188 75 1 -0.000005410 -0.000007180 -0.000003512 76 1 0.000001089 0.000011401 -0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188788 RMS 0.000025745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230434 RMS 0.000014249 Search for a local minimum. Step number 15 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -9.39D-07 DEPred=-8.49D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.20D-03 DXMaxT set to 1.78D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00232 0.00235 0.00243 Eigenvalues --- 0.00268 0.00283 0.00288 0.00290 0.00293 Eigenvalues --- 0.00348 0.00454 0.00466 0.00538 0.00542 Eigenvalues --- 0.00657 0.00730 0.01074 0.01332 0.01420 Eigenvalues --- 0.01608 0.02042 0.02111 0.02320 0.02451 Eigenvalues --- 0.02856 0.03020 0.03107 0.03162 0.03184 Eigenvalues --- 0.03196 0.03396 0.03473 0.03574 0.03647 Eigenvalues --- 0.03692 0.03815 0.03870 0.04146 0.04228 Eigenvalues --- 0.04304 0.04434 0.04578 0.04632 0.04648 Eigenvalues --- 0.04671 0.04691 0.04693 0.04755 0.04774 Eigenvalues --- 0.04815 0.04838 0.04879 0.04944 0.05038 Eigenvalues --- 0.05069 0.05121 0.05164 0.05201 0.05224 Eigenvalues --- 0.05245 0.05281 0.05339 0.05399 0.05426 Eigenvalues --- 0.05465 0.05469 0.05483 0.05490 0.05522 Eigenvalues --- 0.05582 0.05605 0.05709 0.05756 0.05809 Eigenvalues --- 0.06000 0.06342 0.06612 0.06790 0.06867 Eigenvalues --- 0.06967 0.07248 0.07331 0.07648 0.07744 Eigenvalues --- 0.08130 0.08191 0.08287 0.08364 0.08420 Eigenvalues --- 0.08457 0.08525 0.08755 0.08768 0.08800 Eigenvalues --- 0.09235 0.09767 0.10039 0.10115 0.10269 Eigenvalues --- 0.11159 0.11297 0.11950 0.12115 0.12177 Eigenvalues --- 0.12517 0.12548 0.12925 0.13472 0.13933 Eigenvalues --- 0.14960 0.15338 0.15678 0.15960 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16028 0.16097 0.16159 0.16224 0.16454 Eigenvalues --- 0.16669 0.16989 0.17063 0.17573 0.17669 Eigenvalues --- 0.17767 0.18140 0.18543 0.19091 0.19513 Eigenvalues --- 0.20576 0.21522 0.21890 0.21943 0.21959 Eigenvalues --- 0.22166 0.23558 0.25053 0.25267 0.25752 Eigenvalues --- 0.25816 0.26695 0.26884 0.27051 0.27084 Eigenvalues --- 0.27803 0.27838 0.27891 0.27949 0.28106 Eigenvalues --- 0.28159 0.28259 0.28357 0.28623 0.28719 Eigenvalues --- 0.28831 0.28838 0.28862 0.28880 0.28899 Eigenvalues --- 0.29185 0.30342 0.30940 0.31983 0.33207 Eigenvalues --- 0.33277 0.33497 0.33523 0.33548 0.33561 Eigenvalues --- 0.33570 0.33633 0.33665 0.33667 0.33672 Eigenvalues --- 0.33685 0.33725 0.33778 0.33782 0.33792 Eigenvalues --- 0.33862 0.33867 0.33884 0.33897 0.33976 Eigenvalues --- 0.33999 0.34010 0.34052 0.34055 0.34061 Eigenvalues --- 0.34061 0.34118 0.34160 0.34172 0.34191 Eigenvalues --- 0.34203 0.34214 0.34217 0.34224 0.34246 Eigenvalues --- 0.34298 0.34341 0.34388 0.34547 0.34616 Eigenvalues --- 0.34738 0.34995 0.35120 0.37354 0.40004 Eigenvalues --- 0.45765 0.53356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.54532675D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35134 -0.09746 -0.22296 -0.18435 0.13430 RFO-DIIS coefs: 0.04569 -0.01444 -0.00581 -0.00387 -0.00244 Iteration 1 RMS(Cart)= 0.00049081 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89484 -0.00001 -0.00004 -0.00002 -0.00006 2.89478 R2 2.89249 -0.00002 0.00003 -0.00010 -0.00007 2.89242 R3 2.06907 0.00001 -0.00001 0.00002 0.00001 2.06907 R4 2.06879 0.00000 -0.00001 0.00001 -0.00000 2.06879 R5 2.89998 0.00001 -0.00003 0.00008 0.00006 2.90004 R6 2.07555 0.00000 0.00002 0.00001 0.00003 2.07559 R7 2.70099 0.00002 -0.00010 0.00008 -0.00002 2.70097 R8 2.91111 -0.00001 -0.00018 0.00012 -0.00006 2.91105 R9 2.07201 -0.00000 0.00006 -0.00005 0.00001 2.07202 R10 2.07722 0.00000 0.00004 -0.00002 0.00002 2.07724 R11 2.93984 -0.00002 -0.00020 0.00009 -0.00011 2.93973 R12 2.06922 0.00001 0.00005 0.00000 0.00005 2.06927 R13 2.06881 -0.00000 -0.00012 0.00009 -0.00002 2.06879 R14 2.96024 -0.00005 -0.00002 -0.00018 -0.00020 2.96004 R15 2.96490 -0.00007 -0.00002 -0.00012 -0.00014 2.96476 R16 2.94565 0.00001 -0.00015 0.00018 0.00003 2.94568 R17 3.95238 0.00003 0.00013 0.00022 0.00035 3.95273 R18 2.90206 -0.00003 -0.00037 0.00014 -0.00024 2.90182 R19 2.88750 -0.00023 -0.00036 -0.00026 -0.00062 2.88688 R20 2.05674 -0.00001 0.00000 0.00000 0.00000 2.05674 R21 3.82250 0.00000 0.00013 -0.00020 -0.00007 3.82243 R22 2.90352 -0.00002 0.00010 -0.00005 0.00005 2.90356 R23 2.07345 0.00003 0.00013 -0.00004 0.00009 2.07353 R24 2.06714 -0.00001 0.00003 -0.00004 -0.00001 2.06713 R25 2.94945 -0.00000 0.00020 -0.00011 0.00010 2.94955 R26 2.90043 0.00000 0.00002 0.00004 0.00006 2.90049 R27 2.07350 0.00002 -0.00008 0.00011 0.00003 2.07353 R28 2.92593 -0.00005 -0.00011 -0.00007 -0.00018 2.92575 R29 2.07649 0.00002 0.00003 -0.00002 0.00001 2.07650 R30 2.07091 -0.00000 -0.00011 0.00008 -0.00002 2.07089 R31 2.07083 0.00000 0.00010 -0.00006 0.00004 2.07087 R32 2.91726 -0.00001 -0.00002 -0.00002 -0.00004 2.91722 R33 2.07631 -0.00000 0.00001 -0.00001 -0.00000 2.07631 R34 2.07870 0.00000 -0.00003 0.00002 -0.00001 2.07869 R35 2.90674 0.00000 0.00002 -0.00002 -0.00000 2.90673 R36 2.93224 -0.00001 -0.00005 0.00001 -0.00004 2.93220 R37 2.94904 -0.00002 -0.00007 0.00005 -0.00002 2.94901 R38 2.91813 0.00001 0.00002 -0.00002 -0.00000 2.91812 R39 2.08470 0.00001 -0.00001 0.00002 0.00000 2.08470 R40 2.91185 -0.00001 -0.00006 -0.00001 -0.00006 2.91179 R41 2.06912 0.00000 -0.00000 -0.00000 -0.00000 2.06912 R42 2.94917 0.00000 0.00003 -0.00002 0.00001 2.94918 R43 2.07337 0.00000 -0.00001 0.00001 -0.00000 2.07336 R44 2.94849 0.00001 -0.00000 0.00005 0.00004 2.94853 R45 2.06691 -0.00000 0.00001 -0.00001 -0.00000 2.06691 R46 2.06983 0.00000 -0.00000 0.00001 0.00000 2.06983 R47 2.07889 -0.00000 -0.00001 -0.00000 -0.00001 2.07888 R48 2.94275 0.00000 -0.00002 0.00003 0.00001 2.94276 R49 2.91032 -0.00001 -0.00001 0.00000 -0.00001 2.91031 R50 2.92450 0.00000 0.00001 -0.00000 0.00001 2.92451 R51 2.08189 -0.00000 -0.00001 -0.00000 -0.00001 2.08188 R52 2.07304 -0.00000 0.00000 -0.00001 -0.00000 2.07303 R53 2.06938 0.00000 -0.00000 0.00000 0.00000 2.06939 R54 2.06542 0.00001 0.00000 0.00000 0.00001 2.06543 R55 2.90212 0.00000 0.00000 -0.00000 0.00000 2.90212 R56 2.08061 -0.00000 -0.00000 -0.00000 -0.00000 2.08060 R57 2.07794 -0.00000 0.00000 -0.00000 0.00000 2.07794 R58 2.90250 0.00000 0.00000 -0.00000 0.00000 2.90250 R59 2.07704 0.00000 0.00000 -0.00000 0.00000 2.07704 R60 2.07562 0.00000 -0.00000 0.00000 0.00000 2.07563 R61 2.91364 -0.00000 -0.00000 0.00000 -0.00000 2.91364 R62 2.07895 -0.00000 -0.00000 -0.00000 -0.00000 2.07895 R63 2.08098 -0.00000 -0.00000 0.00000 -0.00000 2.08098 R64 2.90298 -0.00000 0.00000 -0.00000 -0.00000 2.90298 R65 2.90351 0.00000 -0.00000 0.00000 -0.00000 2.90351 R66 2.08141 0.00000 0.00000 -0.00000 0.00000 2.08141 R67 2.07501 0.00000 -0.00000 0.00000 0.00000 2.07501 R68 2.07224 -0.00000 0.00000 -0.00000 0.00000 2.07224 R69 2.07236 -0.00000 -0.00000 0.00000 -0.00000 2.07236 R70 2.06969 0.00000 0.00000 -0.00000 0.00000 2.06969 R71 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R72 2.07552 0.00000 -0.00000 0.00000 0.00000 2.07552 R73 2.06664 -0.00001 -0.00001 -0.00001 -0.00002 2.06662 R74 2.06815 0.00001 -0.00001 0.00002 0.00001 2.06816 R75 2.07087 0.00001 0.00001 -0.00001 0.00000 2.07087 R76 2.06120 -0.00001 0.00005 -0.00006 -0.00001 2.06119 R77 2.05800 -0.00002 0.00002 -0.00007 -0.00005 2.05795 R78 2.06878 0.00000 0.00010 -0.00008 0.00002 2.06880 R79 1.83262 0.00001 0.00001 0.00000 0.00001 1.83263 A1 1.97981 -0.00000 -0.00001 0.00004 0.00003 1.97985 A2 1.89670 0.00000 -0.00004 0.00005 0.00001 1.89671 A3 1.91151 0.00000 0.00005 -0.00004 0.00001 1.91153 A4 1.89493 0.00000 0.00021 -0.00014 0.00007 1.89500 A5 1.91835 -0.00001 -0.00024 0.00009 -0.00015 1.91819 A6 1.85841 -0.00000 0.00003 -0.00000 0.00003 1.85843 A7 1.95442 0.00001 0.00017 -0.00004 0.00013 1.95455 A8 1.88723 0.00000 0.00017 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0.00006 0.00009 0.00016 1.06428 D155 3.08248 0.00001 0.00001 0.00012 0.00014 3.08261 D156 -1.25069 0.00002 0.00018 -0.00004 0.00014 -1.25056 D157 -2.74077 0.00000 -0.00006 0.00005 -0.00001 -2.74078 D158 -0.80133 -0.00000 -0.00000 0.00002 0.00002 -0.80130 D159 1.23736 0.00000 0.00002 0.00005 0.00007 1.23743 D160 -0.74228 0.00000 -0.00002 0.00008 0.00006 -0.74222 D161 1.19717 -0.00001 0.00004 0.00005 0.00009 1.19725 D162 -3.04734 -0.00000 0.00006 0.00007 0.00014 -3.04720 D163 1.33704 0.00001 -0.00005 0.00015 0.00010 1.33714 D164 -3.00670 0.00000 0.00001 0.00012 0.00013 -3.00657 D165 -0.96802 0.00000 0.00003 0.00014 0.00018 -0.96784 D166 1.03307 -0.00000 -0.00006 -0.00012 -0.00017 1.03290 D167 3.13859 0.00000 -0.00008 0.00000 -0.00008 3.13851 D168 -1.04877 -0.00000 -0.00007 -0.00004 -0.00012 -1.04889 D169 -1.06045 -0.00000 -0.00015 -0.00010 -0.00024 -1.06070 D170 1.04507 0.00000 -0.00017 0.00002 -0.00015 1.04492 D171 3.14089 -0.00000 -0.00017 -0.00003 -0.00019 3.14070 D172 -2.99715 -0.00000 -0.00011 -0.00013 -0.00024 -2.99739 D173 -0.89163 0.00000 -0.00013 -0.00002 -0.00015 -0.89177 D174 1.20420 -0.00000 -0.00013 -0.00006 -0.00019 1.20401 D175 1.33952 -0.00000 0.00000 -0.00014 -0.00014 1.33938 D176 -2.82210 0.00001 0.00003 -0.00016 -0.00013 -2.82223 D177 -0.73978 0.00000 0.00006 -0.00019 -0.00013 -0.73991 D178 -2.68977 0.00000 -0.00024 0.00008 -0.00016 -2.68994 D179 -0.56821 0.00001 -0.00022 0.00007 -0.00015 -0.56836 D180 1.51411 0.00000 -0.00019 0.00003 -0.00015 1.51396 D181 -0.75063 -0.00000 0.00004 -0.00021 -0.00018 -0.75081 D182 1.37093 0.00000 0.00006 -0.00023 -0.00016 1.37077 D183 -2.82993 -0.00000 0.00009 -0.00026 -0.00017 -2.83010 D184 0.09247 -0.00001 0.00020 -0.00003 0.00017 0.09264 D185 2.20056 -0.00000 0.00025 0.00002 0.00027 2.20082 D186 -2.02264 -0.00000 0.00026 -0.00002 0.00024 -2.02240 D187 2.21444 -0.00000 0.00020 0.00001 0.00020 2.21464 D188 -1.96066 0.00000 0.00025 0.00005 0.00030 -1.96036 D189 0.09933 0.00000 0.00026 0.00002 0.00028 0.09960 D190 -1.99058 -0.00000 0.00023 -0.00003 0.00019 -1.99039 D191 0.11751 0.00000 0.00028 0.00001 0.00029 0.11779 D192 2.17749 0.00000 0.00029 -0.00002 0.00026 2.17776 D193 0.41071 0.00000 -0.00011 -0.00003 -0.00014 0.41057 D194 -1.49963 -0.00000 -0.00016 -0.00002 -0.00017 -1.49980 D195 2.72679 -0.00001 -0.00020 0.00001 -0.00020 2.72659 D196 -1.68400 0.00001 -0.00019 -0.00003 -0.00022 -1.68422 D197 2.68885 0.00000 -0.00024 -0.00001 -0.00025 2.68860 D198 0.63208 -0.00001 -0.00028 0.00001 -0.00027 0.63181 D199 2.53367 0.00000 -0.00016 -0.00007 -0.00023 2.53344 D200 0.62333 -0.00000 -0.00021 -0.00005 -0.00026 0.62307 D201 -1.43343 -0.00001 -0.00026 -0.00003 -0.00029 -1.43372 D202 1.55956 -0.00001 -0.00036 -0.00001 -0.00037 1.55919 D203 -2.52697 -0.00001 -0.00036 0.00001 -0.00035 -2.52732 D204 -0.51730 -0.00000 -0.00035 0.00001 -0.00034 -0.51764 D205 -0.63321 -0.00001 -0.00028 -0.00003 -0.00030 -0.63351 D206 1.56344 0.00000 -0.00028 -0.00001 -0.00028 1.56316 D207 -2.71007 0.00000 -0.00026 -0.00001 -0.00027 -2.71034 D208 -2.69799 -0.00001 -0.00033 0.00001 -0.00033 -2.69831 D209 -0.50134 -0.00000 -0.00033 0.00003 -0.00030 -0.50164 D210 1.50834 -0.00000 -0.00032 0.00003 -0.00029 1.50805 D211 1.26142 0.00000 0.00004 0.00019 0.00023 1.26165 D212 -2.94177 0.00001 0.00005 0.00017 0.00022 -2.94154 D213 -0.84862 0.00001 0.00004 0.00019 0.00023 -0.84839 D214 -0.92811 -0.00000 0.00005 0.00014 0.00019 -0.92792 D215 1.15188 -0.00000 0.00006 0.00013 0.00019 1.15207 D216 -3.03815 -0.00000 0.00005 0.00015 0.00020 -3.03795 D217 -2.95073 -0.00000 0.00001 0.00019 0.00020 -2.95053 D218 -0.87073 -0.00000 0.00002 0.00017 0.00019 -0.87054 D219 1.22241 -0.00000 0.00001 0.00019 0.00020 1.22261 D220 3.02978 0.00001 -0.00009 0.00016 0.00006 3.02985 D221 -1.09893 0.00001 -0.00008 0.00013 0.00005 -1.09888 D222 0.90548 0.00001 -0.00008 0.00013 0.00006 0.90553 D223 -1.01263 -0.00000 -0.00011 0.00019 0.00008 -1.01256 D224 1.14184 -0.00000 -0.00010 0.00016 0.00007 1.14190 D225 -3.13694 -0.00000 -0.00010 0.00017 0.00007 -3.13687 D226 1.01828 -0.00000 -0.00008 0.00014 0.00006 1.01834 D227 -3.11043 -0.00000 -0.00007 0.00012 0.00005 -3.11038 D228 -1.10602 -0.00000 -0.00007 0.00012 0.00005 -1.10597 D229 -3.03238 -0.00000 0.00010 -0.00010 0.00000 -3.03238 D230 -0.89905 -0.00000 0.00009 -0.00009 -0.00000 -0.89906 D231 1.12847 -0.00000 0.00009 -0.00009 -0.00000 1.12847 D232 1.09751 0.00000 0.00008 -0.00007 0.00002 1.09753 D233 -3.05234 0.00000 0.00007 -0.00006 0.00001 -3.05233 D234 -1.02482 0.00000 0.00008 -0.00006 0.00001 -1.02480 D235 -0.90753 0.00000 0.00008 -0.00007 0.00001 -0.90752 D236 1.22580 0.00000 0.00007 -0.00006 0.00001 1.22580 D237 -3.02986 -0.00000 0.00007 -0.00007 0.00001 -3.02985 D238 -3.06150 0.00000 0.00007 0.00002 0.00009 -3.06141 D239 -0.93528 0.00000 0.00007 0.00002 0.00009 -0.93519 D240 1.07263 0.00000 0.00007 0.00002 0.00009 1.07272 D241 1.09971 0.00000 0.00007 0.00002 0.00009 1.09980 D242 -3.05726 0.00000 0.00007 0.00002 0.00009 -3.05717 D243 -1.04935 0.00000 0.00008 0.00001 0.00009 -1.04926 D244 -0.92563 0.00000 0.00007 0.00002 0.00009 -0.92554 D245 1.20058 0.00000 0.00007 0.00002 0.00009 1.20067 D246 -3.07469 0.00000 0.00008 0.00001 0.00009 -3.07460 D247 3.00810 0.00000 0.00003 -0.00001 0.00001 3.00811 D248 -1.11041 0.00000 0.00003 -0.00001 0.00002 -1.11040 D249 0.96020 0.00000 0.00003 -0.00001 0.00002 0.96022 D250 0.88109 -0.00000 0.00002 -0.00001 0.00001 0.88110 D251 3.04576 -0.00000 0.00002 -0.00001 0.00001 3.04578 D252 -1.16681 -0.00000 0.00002 -0.00001 0.00001 -1.16680 D253 -1.12177 -0.00000 0.00002 -0.00001 0.00001 -1.12176 D254 1.04291 -0.00000 0.00002 -0.00001 0.00001 1.04292 D255 3.11352 -0.00000 0.00002 -0.00001 0.00001 3.11353 D256 1.09220 0.00000 0.00000 0.00001 0.00001 1.09222 D257 -3.10140 0.00000 0.00000 0.00001 0.00001 -3.10138 D258 -0.99977 0.00000 0.00000 0.00001 0.00001 -0.99976 D259 -1.09324 0.00000 -0.00000 0.00001 0.00001 -1.09323 D260 0.99635 0.00000 -0.00000 0.00001 0.00001 0.99636 D261 3.09797 0.00000 -0.00000 0.00001 0.00001 3.09798 D262 3.13848 -0.00000 0.00000 0.00001 0.00001 3.13849 D263 -1.05512 -0.00000 0.00000 0.00001 0.00001 -1.05511 D264 1.04650 -0.00000 0.00000 0.00001 0.00001 1.04651 D265 1.05475 0.00000 -0.00000 0.00002 0.00002 1.05476 D266 -3.13007 0.00000 -0.00000 0.00002 0.00002 -3.13005 D267 -1.04661 0.00000 -0.00000 0.00002 0.00002 -1.04659 D268 -3.06342 0.00000 0.00000 0.00002 0.00002 -3.06340 D269 -0.96505 0.00000 -0.00000 0.00002 0.00002 -0.96503 D270 1.11841 0.00000 0.00000 0.00002 0.00002 1.11843 D271 -1.01317 0.00000 0.00000 0.00002 0.00002 -1.01315 D272 1.08520 0.00000 -0.00000 0.00002 0.00002 1.08522 D273 -3.11452 0.00000 -0.00000 0.00002 0.00002 -3.11450 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002468 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.598880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.032784 -0.641278 -0.039352 2 6 0 -5.314757 -2.070289 -0.513688 3 6 0 -4.340838 -2.513193 -1.613881 4 6 0 -2.863154 -2.249486 -1.267574 5 6 0 -2.583096 -0.768784 -0.881447 6 6 0 -3.558374 -0.386684 0.283198 7 35 0 -3.183435 -1.663218 1.897223 8 6 0 -3.282719 0.957968 0.971618 9 6 0 -1.809600 1.215084 1.284018 10 6 0 -0.851757 0.883599 0.129254 11 6 0 -1.099424 -0.557257 -0.417369 12 6 0 -0.050432 -0.955593 -1.484135 13 1 0 -0.177560 -2.012328 -1.745043 14 1 0 -0.215878 -0.393161 -2.409984 15 6 0 1.405646 -0.742940 -1.017549 16 1 0 2.088043 -1.005842 -1.837570 17 1 0 1.624515 -1.437815 -0.193392 18 6 0 1.645314 0.696317 -0.530630 19 6 0 0.609486 0.989363 0.586872 20 1 0 0.748880 0.189609 1.333838 21 6 0 1.119287 2.287312 1.242353 22 1 0 0.792350 2.381506 2.283082 23 6 0 2.672157 2.192505 1.119061 24 6 0 2.962851 0.911098 0.277626 25 1 0 2.982394 0.071125 0.987749 26 6 0 4.320033 0.845885 -0.483170 27 6 0 4.811613 2.184988 -1.063657 28 1 0 5.160099 2.858798 -0.271222 29 1 0 5.652241 2.024991 -1.746978 30 1 0 4.033584 2.708591 -1.625005 31 6 0 5.402485 0.212715 0.423699 32 6 0 6.757202 -0.056501 -0.247675 33 6 0 7.724656 -0.822126 0.667180 34 6 0 9.143316 -1.031502 0.100782 35 6 0 10.066316 -1.634288 1.170643 36 1 0 9.711823 -2.626363 1.480210 37 1 0 11.089646 -1.751124 0.794300 38 1 0 10.107644 -1.002224 2.065865 39 6 0 9.149688 -1.900895 -1.166048 40 1 0 8.561925 -1.455162 -1.975613 41 1 0 10.171089 -2.042251 -1.539185 42 1 0 8.732395 -2.895339 -0.958067 43 1 0 9.543545 -0.041131 -0.167814 44 1 0 7.807639 -0.278801 1.620177 45 1 0 7.291742 -1.803471 0.916597 46 1 0 6.588490 -0.622368 -1.174714 47 1 0 7.226817 0.890411 -0.546412 48 1 0 5.556351 0.857059 1.303110 49 1 0 5.014542 -0.740051 0.812103 50 1 0 4.176082 0.155000 -1.329140 51 1 0 3.068481 3.088339 0.632522 52 1 0 3.154430 2.136091 2.100858 53 1 0 0.738444 3.169471 0.712683 54 6 0 1.537499 1.680432 -1.715730 55 1 0 0.558736 1.639447 -2.201856 56 1 0 1.699016 2.718902 -1.410351 57 1 0 2.284863 1.439892 -2.480253 58 1 0 -0.947141 -1.234907 0.434127 59 1 0 -1.026561 1.616526 -0.668397 60 1 0 -1.556902 0.592323 2.151374 61 1 0 -1.692108 2.257433 1.594300 62 1 0 -3.894962 1.034586 1.868201 63 35 0 -4.003270 2.500559 -0.120490 64 6 0 -2.867973 0.096431 -2.146385 65 1 0 -3.926923 0.127742 -2.405896 66 1 0 -2.537025 1.128475 -2.039977 67 1 0 -2.340944 -0.345313 -2.998210 68 1 0 -2.552486 -2.903734 -0.446300 69 1 0 -2.249424 -2.515836 -2.134109 70 1 0 -4.618437 -1.990362 -2.536822 71 1 0 -4.479932 -3.585349 -1.812461 72 1 0 -5.215444 -2.742665 0.349115 73 8 0 -6.667062 -2.069488 -0.976436 74 1 0 -6.905154 -2.987132 -1.180704 75 1 0 -5.343676 0.056288 -0.823932 76 1 0 -5.649919 -0.418205 0.836933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2208533 0.0424350 0.0397174 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4458.2781934082 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.12D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000010 -0.000013 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -6275.24638606 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0069 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 0.000020297 0.000026871 0.000009082 2 6 0.000003831 0.000019536 -0.000017310 3 6 0.000011333 -0.000012575 0.000017017 4 6 -0.000008249 -0.000000656 -0.000021973 5 6 -0.000010197 0.000033602 0.000016170 6 6 0.000026669 -0.000099474 0.000019735 7 35 -0.000008882 0.000029900 0.000010967 8 6 0.000006343 0.000100419 -0.000012867 9 6 -0.000007168 -0.000022890 0.000028803 10 6 -0.000006222 0.000008448 0.000004589 11 6 0.000013286 0.000002953 -0.000006411 12 6 -0.000019696 -0.000008569 -0.000014392 13 1 0.000001442 0.000001646 0.000005774 14 1 0.000002655 0.000008145 0.000005718 15 6 0.000012123 0.000001379 -0.000009550 16 1 -0.000002810 -0.000001141 0.000000503 17 1 -0.000001491 0.000001681 0.000004764 18 6 -0.000014565 -0.000000305 0.000006997 19 6 0.000003485 -0.000012722 0.000009028 20 1 -0.000000302 0.000005681 0.000003467 21 6 -0.000006437 -0.000003861 0.000003819 22 1 -0.000001091 0.000000905 0.000001058 23 6 -0.000002982 -0.000001592 -0.000005724 24 6 0.000002275 0.000003967 0.000001101 25 1 -0.000003025 0.000000900 -0.000001801 26 6 0.000000730 0.000001210 0.000001130 27 6 0.000001419 0.000000030 0.000002294 28 1 -0.000001852 0.000000187 -0.000000249 29 1 -0.000000057 -0.000000125 -0.000001131 30 1 -0.000001739 -0.000004184 0.000000166 31 6 0.000000180 -0.000001110 0.000002008 32 6 0.000000297 -0.000000494 -0.000000313 33 6 0.000000308 -0.000000264 0.000000032 34 6 0.000000264 0.000000096 -0.000000188 35 6 0.000000382 -0.000000294 0.000000320 36 1 0.000000738 -0.000000432 0.000000500 37 1 0.000000485 -0.000000402 0.000000123 38 1 0.000000278 -0.000000123 0.000000604 39 6 0.000000692 -0.000000750 -0.000000316 40 1 0.000000308 -0.000000602 -0.000000874 41 1 0.000000536 -0.000000593 -0.000000530 42 1 0.000000725 -0.000000658 -0.000000313 43 1 -0.000000074 -0.000000161 -0.000000208 44 1 0.000000096 0.000000074 0.000000494 45 1 0.000000463 -0.000000315 0.000000370 46 1 0.000000323 -0.000000135 -0.000000302 47 1 -0.000000300 -0.000000479 -0.000000528 48 1 -0.000000937 -0.000000205 0.000000104 49 1 0.000000145 -0.000000304 0.000000255 50 1 0.000002695 0.000000683 -0.000001064 51 1 -0.000002959 0.000000711 0.000002819 52 1 -0.000000660 0.000001422 0.000001725 53 1 0.000000378 -0.000000242 -0.000000514 54 6 0.000004062 -0.000003883 -0.000007787 55 1 -0.000002066 0.000001367 -0.000001123 56 1 -0.000000831 0.000001372 -0.000001098 57 1 0.000002693 0.000003792 -0.000001240 58 1 0.000002445 0.000003592 -0.000002046 59 1 -0.000004349 -0.000009076 -0.000012785 60 1 -0.000022959 -0.000002819 -0.000021960 61 1 0.000011303 -0.000000799 0.000002760 62 1 0.000002081 -0.000008369 -0.000009028 63 35 0.000000542 -0.000008835 -0.000013013 64 6 0.000009030 -0.000012039 -0.000016674 65 1 -0.000010228 -0.000001198 0.000010746 66 1 -0.000001418 -0.000002004 0.000013900 67 1 -0.000006902 -0.000004201 -0.000001891 68 1 0.000006116 -0.000000651 0.000001860 69 1 0.000006201 -0.000006255 0.000006167 70 1 -0.000000670 0.000001321 -0.000005301 71 1 -0.000002967 0.000001969 -0.000003147 72 1 -0.000005310 -0.000003497 -0.000001671 73 8 -0.000024696 -0.000013597 0.000001821 74 1 0.000019686 -0.000004091 0.000004672 75 1 0.000006023 -0.000004435 -0.000007144 76 1 -0.000001271 -0.000002449 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100419 RMS 0.000012411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049340 RMS 0.000005600 Search for a local minimum. Step number 16 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -3.51D-07 DEPred=-3.60D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 5.55D-03 DXMaxT set to 1.78D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00232 0.00234 0.00237 Eigenvalues --- 0.00268 0.00283 0.00288 0.00290 0.00293 Eigenvalues --- 0.00356 0.00445 0.00469 0.00533 0.00540 Eigenvalues --- 0.00655 0.00721 0.00981 0.01314 0.01427 Eigenvalues --- 0.01650 0.02015 0.02116 0.02341 0.02536 Eigenvalues --- 0.02865 0.03044 0.03124 0.03163 0.03184 Eigenvalues --- 0.03219 0.03396 0.03473 0.03545 0.03648 Eigenvalues --- 0.03710 0.03798 0.03969 0.04145 0.04226 Eigenvalues --- 0.04318 0.04418 0.04575 0.04616 0.04648 Eigenvalues --- 0.04680 0.04691 0.04693 0.04748 0.04774 Eigenvalues --- 0.04812 0.04838 0.04879 0.04947 0.05057 Eigenvalues --- 0.05103 0.05129 0.05156 0.05202 0.05241 Eigenvalues --- 0.05252 0.05339 0.05346 0.05399 0.05428 Eigenvalues --- 0.05465 0.05477 0.05490 0.05495 0.05541 Eigenvalues --- 0.05604 0.05648 0.05724 0.05758 0.05807 Eigenvalues --- 0.06015 0.06371 0.06652 0.06860 0.06934 Eigenvalues --- 0.06965 0.07250 0.07349 0.07656 0.07724 Eigenvalues --- 0.08137 0.08218 0.08287 0.08364 0.08423 Eigenvalues --- 0.08469 0.08531 0.08682 0.08755 0.08797 Eigenvalues --- 0.09186 0.09958 0.10116 0.10145 0.10527 Eigenvalues --- 0.11168 0.11341 0.11772 0.12018 0.12177 Eigenvalues --- 0.12517 0.12548 0.12909 0.13470 0.13951 Eigenvalues --- 0.14856 0.15361 0.15637 0.15978 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16031 0.16110 0.16210 0.16252 0.16466 Eigenvalues --- 0.16669 0.16922 0.17063 0.17565 0.17744 Eigenvalues --- 0.17777 0.18181 0.18568 0.19188 0.19725 Eigenvalues --- 0.20672 0.21525 0.21890 0.21943 0.21962 Eigenvalues --- 0.22122 0.23490 0.25099 0.25303 0.25613 Eigenvalues --- 0.25807 0.26706 0.26918 0.27064 0.27079 Eigenvalues --- 0.27629 0.27832 0.27885 0.27989 0.28056 Eigenvalues --- 0.28170 0.28261 0.28357 0.28663 0.28819 Eigenvalues --- 0.28831 0.28862 0.28880 0.28897 0.28935 Eigenvalues --- 0.29270 0.30472 0.30848 0.31991 0.33230 Eigenvalues --- 0.33273 0.33497 0.33523 0.33523 0.33548 Eigenvalues --- 0.33570 0.33658 0.33665 0.33671 0.33677 Eigenvalues --- 0.33694 0.33725 0.33781 0.33782 0.33794 Eigenvalues --- 0.33863 0.33867 0.33897 0.33908 0.33975 Eigenvalues --- 0.33982 0.34011 0.34054 0.34055 0.34061 Eigenvalues --- 0.34061 0.34129 0.34158 0.34174 0.34191 Eigenvalues --- 0.34213 0.34217 0.34222 0.34246 0.34247 Eigenvalues --- 0.34297 0.34337 0.34375 0.34464 0.34611 Eigenvalues --- 0.34745 0.34989 0.35382 0.36915 0.40115 Eigenvalues --- 0.44234 0.53354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.63676568D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01955 0.20414 -0.15761 -0.05268 -0.07961 RFO-DIIS coefs: 0.05655 0.02890 -0.01388 -0.00091 -0.00444 Iteration 1 RMS(Cart)= 0.00033848 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89478 -0.00001 -0.00003 0.00001 -0.00002 2.89476 R2 2.89242 -0.00002 -0.00001 -0.00005 -0.00007 2.89235 R3 2.06907 0.00001 0.00001 0.00000 0.00002 2.06909 R4 2.06879 0.00000 -0.00001 0.00001 0.00000 2.06879 R5 2.90004 0.00000 -0.00002 0.00005 0.00003 2.90007 R6 2.07559 0.00000 0.00001 -0.00000 0.00000 2.07559 R7 2.70097 0.00002 -0.00003 0.00005 0.00003 2.70099 R8 2.91105 0.00000 -0.00009 0.00009 -0.00000 2.91105 R9 2.07202 -0.00000 0.00003 -0.00002 0.00000 2.07202 R10 2.07724 -0.00000 0.00002 -0.00002 -0.00000 2.07723 R11 2.93973 -0.00001 -0.00012 0.00006 -0.00006 2.93966 R12 2.06927 -0.00000 0.00004 -0.00004 0.00001 2.06927 R13 2.06879 0.00001 -0.00006 0.00007 0.00001 2.06880 R14 2.96004 -0.00001 -0.00007 0.00001 -0.00006 2.95998 R15 2.96476 0.00001 -0.00003 0.00003 -0.00000 2.96476 R16 2.94568 0.00001 -0.00007 0.00009 0.00002 2.94570 R17 3.95273 0.00003 0.00006 0.00011 0.00017 3.95290 R18 2.90182 0.00004 -0.00021 0.00031 0.00010 2.90192 R19 2.88688 -0.00005 -0.00016 -0.00002 -0.00018 2.88671 R20 2.05674 -0.00000 -0.00001 0.00001 -0.00000 2.05674 R21 3.82243 0.00002 0.00005 0.00000 0.00005 3.82248 R22 2.90356 -0.00001 0.00002 -0.00002 -0.00000 2.90356 R23 2.07353 -0.00000 0.00007 -0.00005 0.00002 2.07355 R24 2.06713 -0.00000 0.00001 -0.00002 -0.00001 2.06712 R25 2.94955 0.00000 0.00007 -0.00006 0.00001 2.94955 R26 2.90049 -0.00002 -0.00000 -0.00004 -0.00004 2.90045 R27 2.07353 0.00001 -0.00001 0.00003 0.00003 2.07355 R28 2.92575 -0.00001 -0.00007 0.00001 -0.00006 2.92569 R29 2.07650 0.00000 0.00002 -0.00002 0.00000 2.07651 R30 2.07089 0.00001 -0.00005 0.00006 0.00001 2.07089 R31 2.07087 -0.00001 0.00005 -0.00005 -0.00000 2.07086 R32 2.91722 0.00000 -0.00002 0.00002 0.00001 2.91723 R33 2.07631 -0.00000 0.00000 -0.00001 -0.00001 2.07630 R34 2.07869 0.00000 -0.00001 0.00002 0.00001 2.07870 R35 2.90673 -0.00000 -0.00001 0.00000 -0.00000 2.90673 R36 2.93220 -0.00001 -0.00003 -0.00001 -0.00004 2.93216 R37 2.94901 -0.00001 -0.00003 0.00003 -0.00001 2.94900 R38 2.91812 0.00001 0.00001 0.00000 0.00001 2.91814 R39 2.08470 0.00001 -0.00000 0.00001 0.00001 2.08471 R40 2.91179 -0.00000 -0.00003 0.00001 -0.00002 2.91177 R41 2.06912 0.00000 -0.00000 0.00000 0.00000 2.06912 R42 2.94918 0.00000 0.00002 -0.00002 0.00000 2.94918 R43 2.07336 0.00000 -0.00000 0.00001 0.00000 2.07337 R44 2.94853 0.00000 0.00000 0.00002 0.00002 2.94855 R45 2.06691 -0.00000 0.00000 -0.00001 -0.00001 2.06690 R46 2.06983 0.00000 -0.00000 0.00000 0.00000 2.06983 R47 2.07888 0.00000 -0.00000 0.00000 0.00000 2.07888 R48 2.94276 0.00000 -0.00000 0.00001 0.00000 2.94277 R49 2.91031 -0.00000 -0.00001 0.00001 -0.00000 2.91031 R50 2.92451 -0.00000 0.00001 -0.00001 -0.00000 2.92451 R51 2.08188 0.00000 -0.00000 0.00000 0.00000 2.08188 R52 2.07303 0.00000 0.00000 -0.00000 0.00000 2.07303 R53 2.06939 0.00000 -0.00000 0.00000 0.00000 2.06939 R54 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R55 2.90212 -0.00000 0.00000 -0.00000 -0.00000 2.90212 R56 2.08060 0.00000 -0.00000 0.00000 -0.00000 2.08060 R57 2.07794 -0.00000 0.00000 -0.00000 0.00000 2.07794 R58 2.90250 -0.00000 0.00000 -0.00000 -0.00000 2.90250 R59 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 R60 2.07563 0.00000 0.00000 -0.00000 0.00000 2.07563 R61 2.91364 -0.00000 -0.00000 -0.00000 -0.00000 2.91364 R62 2.07895 0.00000 -0.00000 0.00000 -0.00000 2.07895 R63 2.08098 0.00000 -0.00000 0.00000 0.00000 2.08098 R64 2.90298 0.00000 0.00000 -0.00000 0.00000 2.90298 R65 2.90351 0.00000 -0.00000 0.00000 0.00000 2.90351 R66 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 R67 2.07501 0.00000 -0.00000 0.00000 0.00000 2.07501 R68 2.07224 -0.00000 0.00000 -0.00000 -0.00000 2.07224 R69 2.07236 -0.00000 -0.00000 0.00000 -0.00000 2.07236 R70 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 R71 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 R72 2.07552 0.00000 -0.00000 0.00000 0.00000 2.07552 R73 2.06662 -0.00000 -0.00001 0.00001 -0.00000 2.06661 R74 2.06816 0.00000 -0.00001 0.00001 0.00000 2.06817 R75 2.07087 0.00000 0.00000 0.00000 0.00000 2.07088 R76 2.06119 0.00001 0.00003 -0.00002 0.00001 2.06120 R77 2.05795 -0.00001 0.00002 -0.00006 -0.00004 2.05791 R78 2.06880 -0.00001 0.00004 -0.00004 -0.00000 2.06879 R79 1.83263 0.00000 0.00000 0.00000 0.00001 1.83264 A1 1.97985 0.00001 -0.00000 0.00004 0.00004 1.97989 A2 1.89671 -0.00000 -0.00001 -0.00000 -0.00001 1.89670 A3 1.91153 -0.00000 0.00002 -0.00000 0.00002 1.91154 A4 1.89500 -0.00001 0.00010 -0.00013 -0.00003 1.89497 A5 1.91819 -0.00000 -0.00012 0.00012 -0.00000 1.91819 A6 1.85843 0.00000 0.00002 -0.00004 -0.00001 1.85842 A7 1.95455 -0.00001 0.00008 -0.00002 0.00005 1.95460 A8 1.88723 0.00000 0.00008 -0.00006 0.00002 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0.00015 -0.00000 -2.99739 D173 -0.89177 0.00000 -0.00015 0.00015 0.00001 -0.89177 D174 1.20401 -0.00000 -0.00015 0.00015 -0.00001 1.20400 D175 1.33938 -0.00000 0.00002 0.00002 0.00004 1.33942 D176 -2.82223 0.00000 0.00004 0.00001 0.00005 -2.82218 D177 -0.73991 -0.00000 0.00005 -0.00001 0.00004 -0.73987 D178 -2.68994 0.00000 -0.00008 0.00007 -0.00002 -2.68995 D179 -0.56836 0.00000 -0.00007 0.00006 -0.00000 -0.56837 D180 1.51396 0.00000 -0.00005 0.00004 -0.00002 1.51394 D181 -0.75081 -0.00000 0.00003 -0.00002 0.00001 -0.75080 D182 1.37077 0.00000 0.00005 -0.00003 0.00002 1.37079 D183 -2.83010 -0.00000 0.00006 -0.00005 0.00001 -2.83009 D184 0.09264 -0.00000 0.00007 -0.00007 0.00001 0.09265 D185 2.20082 -0.00000 0.00010 -0.00008 0.00003 2.20085 D186 -2.02240 -0.00000 0.00010 -0.00008 0.00003 -2.02237 D187 2.21464 -0.00000 0.00007 -0.00005 0.00002 2.21466 D188 -1.96036 -0.00000 0.00010 -0.00006 0.00004 -1.96032 D189 0.09960 0.00000 0.00010 -0.00006 0.00004 0.09965 D190 -1.99039 -0.00000 0.00009 -0.00006 0.00002 -1.99037 D191 0.11779 -0.00000 0.00011 -0.00008 0.00004 0.11783 D192 2.17776 0.00000 0.00012 -0.00007 0.00004 2.17780 D193 0.41057 0.00000 -0.00005 0.00004 -0.00002 0.41055 D194 -1.49980 -0.00000 -0.00008 0.00005 -0.00004 -1.49984 D195 2.72659 -0.00001 -0.00011 0.00006 -0.00005 2.72654 D196 -1.68422 0.00000 -0.00010 0.00006 -0.00003 -1.68425 D197 2.68860 0.00000 -0.00012 0.00007 -0.00005 2.68855 D198 0.63181 -0.00000 -0.00016 0.00009 -0.00006 0.63175 D199 2.53344 0.00000 -0.00008 0.00004 -0.00004 2.53340 D200 0.62307 -0.00000 -0.00011 0.00005 -0.00006 0.62301 D201 -1.43372 -0.00000 -0.00014 0.00007 -0.00007 -1.43379 D202 1.55919 -0.00001 -0.00029 -0.00002 -0.00031 1.55888 D203 -2.52732 -0.00000 -0.00028 -0.00001 -0.00029 -2.52761 D204 -0.51764 -0.00000 -0.00027 -0.00002 -0.00029 -0.51793 D205 -0.63351 -0.00000 -0.00024 -0.00005 -0.00029 -0.63380 D206 1.56316 0.00000 -0.00023 -0.00003 -0.00026 1.56290 D207 -2.71034 0.00000 -0.00022 -0.00005 -0.00027 -2.71060 D208 -2.69831 -0.00000 -0.00027 -0.00002 -0.00028 -2.69860 D209 -0.50164 -0.00000 -0.00026 -0.00000 -0.00026 -0.50190 D210 1.50805 -0.00000 -0.00025 -0.00001 -0.00026 1.50778 D211 1.26165 -0.00000 -0.00000 -0.00000 -0.00000 1.26165 D212 -2.94154 0.00000 0.00000 -0.00000 0.00000 -2.94154 D213 -0.84839 0.00000 -0.00000 0.00000 0.00000 -0.84839 D214 -0.92792 -0.00000 -0.00001 -0.00001 -0.00002 -0.92793 D215 1.15207 -0.00000 -0.00000 -0.00001 -0.00001 1.15206 D216 -3.03795 -0.00000 -0.00001 -0.00000 -0.00001 -3.03797 D217 -2.95053 -0.00000 -0.00002 0.00001 -0.00001 -2.95054 D218 -0.87054 0.00000 -0.00002 0.00001 -0.00000 -0.87055 D219 1.22261 -0.00000 -0.00002 0.00002 -0.00001 1.22261 D220 3.02985 0.00000 0.00001 -0.00001 0.00000 3.02985 D221 -1.09888 0.00000 0.00001 -0.00001 0.00000 -1.09888 D222 0.90553 0.00000 0.00001 -0.00001 -0.00000 0.90553 D223 -1.01256 -0.00000 0.00000 0.00001 0.00001 -1.01254 D224 1.14190 -0.00000 0.00000 0.00001 0.00001 1.14192 D225 -3.13687 -0.00000 0.00000 0.00001 0.00001 -3.13686 D226 1.01834 -0.00000 0.00001 -0.00001 -0.00000 1.01834 D227 -3.11038 -0.00000 0.00001 -0.00001 -0.00000 -3.11039 D228 -1.10597 -0.00000 0.00001 -0.00001 -0.00001 -1.10598 D229 -3.03238 -0.00000 0.00002 -0.00004 -0.00002 -3.03240 D230 -0.89906 -0.00000 0.00002 -0.00004 -0.00002 -0.89908 D231 1.12847 -0.00000 0.00001 -0.00003 -0.00002 1.12845 D232 1.09753 0.00000 0.00002 -0.00003 -0.00001 1.09751 D233 -3.05233 0.00000 0.00002 -0.00003 -0.00002 -3.05235 D234 -1.02480 0.00000 0.00002 -0.00003 -0.00002 -1.02482 D235 -0.90752 -0.00000 0.00002 -0.00003 -0.00002 -0.90754 D236 1.22580 -0.00000 0.00001 -0.00003 -0.00002 1.22579 D237 -3.02985 -0.00000 0.00001 -0.00003 -0.00002 -3.02987 D238 -3.06141 -0.00000 0.00003 -0.00003 0.00000 -3.06141 D239 -0.93519 0.00000 0.00003 -0.00003 0.00000 -0.93519 D240 1.07272 0.00000 0.00003 -0.00003 0.00000 1.07272 D241 1.09980 -0.00000 0.00003 -0.00003 0.00000 1.09980 D242 -3.05717 0.00000 0.00003 -0.00003 0.00001 -3.05717 D243 -1.04926 0.00000 0.00003 -0.00003 0.00001 -1.04925 D244 -0.92554 -0.00000 0.00003 -0.00003 0.00000 -0.92554 D245 1.20067 -0.00000 0.00003 -0.00003 0.00000 1.20067 D246 -3.07460 -0.00000 0.00003 -0.00003 0.00000 -3.07460 D247 3.00811 0.00000 0.00001 0.00000 0.00001 3.00813 D248 -1.11040 0.00000 0.00001 0.00000 0.00002 -1.11038 D249 0.96022 0.00000 0.00001 0.00000 0.00001 0.96023 D250 0.88110 -0.00000 0.00001 0.00000 0.00001 0.88111 D251 3.04578 0.00000 0.00001 0.00000 0.00001 3.04579 D252 -1.16680 -0.00000 0.00001 0.00000 0.00001 -1.16679 D253 -1.12176 -0.00000 0.00001 0.00000 0.00001 -1.12175 D254 1.04292 0.00000 0.00001 0.00000 0.00001 1.04293 D255 3.11353 -0.00000 0.00001 0.00000 0.00001 3.11354 D256 1.09222 -0.00000 0.00000 0.00000 0.00000 1.09222 D257 -3.10138 -0.00000 0.00000 0.00000 0.00000 -3.10138 D258 -0.99976 -0.00000 0.00000 0.00000 0.00000 -0.99976 D259 -1.09323 0.00000 0.00000 0.00000 0.00001 -1.09322 D260 0.99636 0.00000 -0.00000 0.00001 0.00001 0.99636 D261 3.09798 0.00000 0.00000 0.00000 0.00001 3.09798 D262 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D263 -1.05511 -0.00000 0.00000 0.00000 0.00000 -1.05511 D264 1.04651 -0.00000 0.00000 0.00000 0.00000 1.04651 D265 1.05476 -0.00000 0.00000 0.00000 0.00000 1.05476 D266 -3.13005 -0.00000 -0.00000 0.00000 0.00000 -3.13005 D267 -1.04659 -0.00000 0.00000 0.00000 0.00000 -1.04659 D268 -3.06340 -0.00000 0.00000 -0.00000 0.00000 -3.06340 D269 -0.96503 -0.00000 0.00000 0.00000 0.00000 -0.96503 D270 1.11843 -0.00000 0.00000 0.00000 0.00000 1.11843 D271 -1.01315 0.00000 0.00000 0.00000 0.00000 -1.01315 D272 1.08522 0.00000 0.00000 0.00000 0.00000 1.08523 D273 -3.11450 0.00000 0.00000 0.00000 0.00001 -3.11450 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002066 0.001800 NO RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-7.394596D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.032882 -0.641011 -0.039355 2 6 0 -5.315076 -2.069963 -0.513701 3 6 0 -4.341112 -2.513161 -1.613757 4 6 0 -2.863418 -2.249605 -1.267384 5 6 0 -2.583208 -0.768946 -0.881337 6 6 0 -3.558477 -0.386593 0.283191 7 35 0 -3.183518 -1.662995 1.897433 8 6 0 -3.282622 0.958079 0.971612 9 6 0 -1.809576 1.215051 1.284017 10 6 0 -0.851753 0.883362 0.129295 11 6 0 -1.099522 -0.557503 -0.417267 12 6 0 -0.050584 -0.956030 -1.483966 13 1 0 -0.177701 -2.012821 -1.744663 14 1 0 -0.216062 -0.393802 -2.409931 15 6 0 1.405526 -0.743322 -1.017489 16 1 0 2.087881 -1.006252 -1.837531 17 1 0 1.624421 -1.438189 -0.193328 18 6 0 1.645241 0.695936 -0.530603 19 6 0 0.609475 0.989037 0.586912 20 1 0 0.748852 0.189289 1.333898 21 6 0 1.119304 2.286987 1.242341 22 1 0 0.792390 2.381229 2.283074 23 6 0 2.672170 2.192149 1.119008 24 6 0 2.962818 0.910712 0.277585 25 1 0 2.982398 0.070769 0.987742 26 6 0 4.319946 0.845474 -0.483309 27 6 0 4.811288 2.184485 -1.064213 28 1 0 5.159742 2.858567 -0.271996 29 1 0 5.651879 2.024421 -1.747565 30 1 0 4.033129 2.707815 -1.625640 31 6 0 5.402555 0.212684 0.423633 32 6 0 6.757249 -0.056530 -0.247786 33 6 0 7.724888 -0.821767 0.667198 34 6 0 9.143528 -1.031101 0.100735 35 6 0 10.066699 -1.633483 1.170677 36 1 0 9.712367 -2.625525 1.480532 37 1 0 11.090014 -1.750276 0.794278 38 1 0 10.108015 -1.001179 2.065731 39 6 0 9.149905 -1.900826 -1.165867 40 1 0 8.562015 -1.455381 -1.975498 41 1 0 10.171292 -2.042148 -1.539054 42 1 0 8.732759 -2.895269 -0.957589 43 1 0 9.543600 -0.040747 -0.168156 44 1 0 7.807876 -0.278170 1.620038 45 1 0 7.292132 -1.803104 0.916920 46 1 0 6.588535 -0.622679 -1.174652 47 1 0 7.226704 0.890366 -0.546829 48 1 0 5.556408 0.857283 1.302860 49 1 0 5.014768 -0.740030 0.812322 50 1 0 4.176021 0.154349 -1.329087 51 1 0 3.068504 3.087969 0.632460 52 1 0 3.154457 2.135724 2.100799 53 1 0 0.738465 3.169135 0.712645 54 6 0 1.537433 1.680046 -1.715717 55 1 0 0.558659 1.639090 -2.201818 56 1 0 1.699003 2.718516 -1.410361 57 1 0 2.284779 1.439467 -2.480248 58 1 0 -0.947310 -1.235057 0.434320 59 1 0 -1.026505 1.616332 -0.668346 60 1 0 -1.556992 0.592427 2.151517 61 1 0 -1.691974 2.257436 1.594118 62 1 0 -3.894898 1.034805 1.868162 63 35 0 -4.002909 2.500743 -0.120620 64 6 0 -2.868138 0.096111 -2.146385 65 1 0 -3.927121 0.127270 -2.405808 66 1 0 -2.537256 1.128170 -2.040133 67 1 0 -2.341151 -0.345711 -2.998192 68 1 0 -2.552829 -2.903893 -0.446109 69 1 0 -2.249725 -2.516055 -2.133922 70 1 0 -4.618578 -1.990425 -2.536794 71 1 0 -4.480341 -3.585335 -1.812138 72 1 0 -5.216053 -2.742358 0.349123 73 8 0 -6.667326 -2.068902 -0.976656 74 1 0 -6.905275 -2.986408 -1.181730 75 1 0 -5.343661 0.056605 -0.823947 76 1 0 -5.649996 -0.417825 0.836918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2208682 0.0424339 0.0397173 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4458.2850194077 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.12D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000038 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -6275.24638612 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0069 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 0.000011455 0.000018799 0.000002594 2 6 0.000005501 0.000015520 -0.000002755 3 6 -0.000002258 -0.000011335 0.000009942 4 6 -0.000004206 0.000004024 -0.000000622 5 6 -0.000003025 0.000016750 0.000002959 6 6 0.000018486 -0.000053660 0.000000684 7 35 -0.000012878 0.000005880 0.000021261 8 6 -0.000007277 0.000049715 0.000013999 9 6 0.000005962 0.000011462 0.000023696 10 6 -0.000006040 -0.000000228 -0.000002041 11 6 -0.000004683 -0.000000334 -0.000014720 12 6 -0.000002498 -0.000007935 -0.000012841 13 1 -0.000000381 -0.000000435 0.000004818 14 1 0.000003564 0.000006567 0.000001150 15 6 0.000005479 0.000006533 -0.000006054 16 1 -0.000002016 -0.000002385 0.000001413 17 1 0.000000837 0.000002717 0.000001454 18 6 -0.000004651 0.000000666 0.000004108 19 6 -0.000000882 -0.000012109 0.000009676 20 1 0.000000299 0.000002299 0.000001477 21 6 -0.000002146 -0.000000463 0.000000001 22 1 -0.000000334 0.000001415 0.000001632 23 6 -0.000003315 0.000002062 -0.000002891 24 6 0.000005294 0.000002408 -0.000001265 25 1 -0.000000688 0.000000861 0.000000227 26 6 -0.000001974 0.000001239 0.000000767 27 6 0.000000141 0.000000009 -0.000001768 28 1 -0.000001050 0.000000718 -0.000000375 29 1 -0.000000504 0.000000534 -0.000000833 30 1 -0.000000063 0.000001842 -0.000000331 31 6 -0.000000525 -0.000001170 0.000000282 32 6 -0.000000156 -0.000000190 -0.000000225 33 6 0.000000404 -0.000000378 0.000000103 34 6 0.000000280 0.000000068 -0.000000069 35 6 0.000000503 -0.000000388 0.000000329 36 1 0.000000752 -0.000000476 0.000000464 37 1 0.000000507 -0.000000346 0.000000137 38 1 0.000000292 -0.000000131 0.000000573 39 6 0.000000789 -0.000000687 -0.000000337 40 1 0.000000391 -0.000000426 -0.000000780 41 1 0.000000560 -0.000000602 -0.000000540 42 1 0.000000751 -0.000000652 -0.000000315 43 1 0.000000008 -0.000000054 -0.000000186 44 1 0.000000109 -0.000000027 0.000000414 45 1 0.000000427 -0.000000261 0.000000358 46 1 0.000000148 -0.000000193 -0.000000508 47 1 -0.000000294 -0.000000162 -0.000000442 48 1 -0.000000319 0.000000561 0.000000355 49 1 0.000000139 -0.000000243 0.000000184 50 1 0.000000267 -0.000000290 0.000000259 51 1 -0.000000767 0.000000535 0.000001190 52 1 0.000000266 0.000000893 0.000001037 53 1 0.000000149 0.000000311 -0.000000089 54 6 0.000004181 -0.000005048 -0.000002801 55 1 -0.000002386 -0.000000645 0.000000638 56 1 -0.000002217 0.000000649 0.000000728 57 1 -0.000000907 0.000001180 -0.000000067 58 1 0.000005070 0.000000269 0.000002627 59 1 -0.000002009 -0.000006927 -0.000001582 60 1 -0.000012015 -0.000005485 -0.000021580 61 1 0.000008974 0.000001540 0.000000435 62 1 0.000001622 -0.000012500 -0.000008857 63 35 -0.000001850 -0.000011509 -0.000010067 64 6 0.000007731 -0.000009345 -0.000010280 65 1 -0.000001710 0.000002020 0.000002612 66 1 -0.000000470 0.000000106 -0.000001453 67 1 -0.000005147 -0.000001876 -0.000001259 68 1 0.000003159 -0.000002178 -0.000000836 69 1 0.000004534 -0.000001862 0.000004364 70 1 -0.000000846 0.000003902 -0.000000917 71 1 0.000000784 -0.000000585 -0.000002406 72 1 -0.000005080 0.000001811 -0.000003776 73 8 -0.000018963 -0.000006457 -0.000000802 74 1 0.000014961 -0.000002478 0.000002975 75 1 0.000002422 -0.000000089 -0.000005546 76 1 -0.000000670 -0.000003322 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053660 RMS 0.000007326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020393 RMS 0.000003317 Search for a local minimum. Step number 17 out of a maximum of 456 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -5.67D-08 DEPred=-7.39D-08 R= 7.67D-01 Trust test= 7.67D-01 RLast= 2.33D-03 DXMaxT set to 1.78D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00233 0.00236 0.00241 Eigenvalues --- 0.00268 0.00283 0.00288 0.00290 0.00293 Eigenvalues --- 0.00366 0.00442 0.00470 0.00531 0.00540 Eigenvalues --- 0.00682 0.00694 0.00793 0.01309 0.01437 Eigenvalues --- 0.01629 0.01971 0.02140 0.02365 0.02553 Eigenvalues --- 0.02830 0.03033 0.03116 0.03163 0.03184 Eigenvalues --- 0.03219 0.03396 0.03473 0.03568 0.03644 Eigenvalues --- 0.03713 0.03794 0.04024 0.04137 0.04204 Eigenvalues --- 0.04320 0.04427 0.04577 0.04643 0.04648 Eigenvalues --- 0.04687 0.04692 0.04693 0.04745 0.04774 Eigenvalues --- 0.04812 0.04848 0.04879 0.04943 0.05049 Eigenvalues --- 0.05094 0.05130 0.05171 0.05224 0.05246 Eigenvalues --- 0.05287 0.05338 0.05340 0.05399 0.05429 Eigenvalues --- 0.05465 0.05473 0.05490 0.05518 0.05544 Eigenvalues --- 0.05599 0.05619 0.05729 0.05760 0.05813 Eigenvalues --- 0.06055 0.06373 0.06644 0.06859 0.06958 Eigenvalues --- 0.07085 0.07251 0.07399 0.07639 0.07884 Eigenvalues --- 0.08146 0.08268 0.08288 0.08387 0.08429 Eigenvalues --- 0.08468 0.08532 0.08677 0.08755 0.08798 Eigenvalues --- 0.09247 0.10020 0.10123 0.10144 0.10470 Eigenvalues --- 0.11170 0.11402 0.11897 0.12006 0.12177 Eigenvalues --- 0.12517 0.12548 0.12964 0.13504 0.13926 Eigenvalues --- 0.15237 0.15383 0.15706 0.15973 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16018 Eigenvalues --- 0.16040 0.16137 0.16168 0.16247 0.16500 Eigenvalues --- 0.16669 0.16871 0.17063 0.17613 0.17724 Eigenvalues --- 0.17794 0.18206 0.18755 0.19117 0.19866 Eigenvalues --- 0.21465 0.21629 0.21891 0.21945 0.21965 Eigenvalues --- 0.22647 0.23418 0.25113 0.25449 0.25762 Eigenvalues --- 0.26535 0.26745 0.26961 0.27082 0.27167 Eigenvalues --- 0.27673 0.27851 0.27887 0.28011 0.28117 Eigenvalues --- 0.28172 0.28254 0.28357 0.28681 0.28831 Eigenvalues --- 0.28839 0.28862 0.28880 0.28892 0.28907 Eigenvalues --- 0.29748 0.29966 0.30664 0.32236 0.33221 Eigenvalues --- 0.33279 0.33497 0.33523 0.33541 0.33548 Eigenvalues --- 0.33570 0.33665 0.33665 0.33671 0.33684 Eigenvalues --- 0.33725 0.33735 0.33781 0.33784 0.33793 Eigenvalues --- 0.33863 0.33867 0.33876 0.33897 0.33976 Eigenvalues --- 0.34005 0.34029 0.34055 0.34061 0.34061 Eigenvalues --- 0.34067 0.34098 0.34143 0.34179 0.34192 Eigenvalues --- 0.34196 0.34215 0.34217 0.34226 0.34247 Eigenvalues --- 0.34281 0.34303 0.34386 0.34423 0.34628 Eigenvalues --- 0.34785 0.35166 0.35409 0.38530 0.40436 Eigenvalues --- 0.44429 0.53350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.69810224D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.47083 -0.22816 -0.24676 -0.02808 0.02622 RFO-DIIS coefs: 0.03125 -0.02529 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023714 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89476 -0.00000 -0.00002 -0.00000 -0.00003 2.89474 R2 2.89235 -0.00002 -0.00005 -0.00004 -0.00009 2.89226 R3 2.06909 0.00000 0.00001 0.00000 0.00001 2.06910 R4 2.06879 0.00000 0.00000 -0.00000 0.00000 2.06880 R5 2.90007 -0.00000 0.00003 -0.00002 0.00001 2.90008 R6 2.07559 0.00000 0.00001 -0.00000 0.00001 2.07560 R7 2.70099 0.00001 0.00002 0.00001 0.00003 2.70103 R8 2.91105 0.00000 -0.00000 0.00002 0.00002 2.91106 R9 2.07202 -0.00000 0.00000 -0.00001 -0.00001 2.07202 R10 2.07723 -0.00000 -0.00000 -0.00001 -0.00001 2.07723 R11 2.93966 0.00001 -0.00005 0.00004 -0.00001 2.93965 R12 2.06927 -0.00000 0.00001 -0.00002 -0.00000 2.06927 R13 2.06880 0.00001 0.00001 0.00001 0.00002 2.06881 R14 2.95998 -0.00000 -0.00009 0.00004 -0.00005 2.95994 R15 2.96476 0.00000 -0.00003 0.00000 -0.00003 2.96473 R16 2.94570 0.00001 0.00003 0.00001 0.00005 2.94575 R17 3.95290 0.00002 0.00015 0.00003 0.00018 3.95309 R18 2.90192 0.00002 0.00002 0.00002 0.00004 2.90196 R19 2.88671 -0.00000 -0.00020 0.00011 -0.00009 2.88662 R20 2.05674 -0.00000 0.00000 -0.00001 -0.00001 2.05673 R21 3.82248 0.00002 -0.00001 0.00011 0.00010 3.82258 R22 2.90356 -0.00001 0.00000 -0.00003 -0.00003 2.90353 R23 2.07355 -0.00001 0.00002 -0.00002 -0.00000 2.07355 R24 2.06712 -0.00000 -0.00001 0.00000 -0.00001 2.06712 R25 2.94955 -0.00001 0.00001 -0.00005 -0.00004 2.94952 R26 2.90045 -0.00001 -0.00000 -0.00003 -0.00003 2.90042 R27 2.07355 0.00001 0.00002 -0.00000 0.00002 2.07358 R28 2.92569 0.00000 -0.00007 0.00004 -0.00003 2.92566 R29 2.07651 -0.00000 0.00000 0.00000 0.00000 2.07651 R30 2.07089 0.00001 0.00001 0.00001 0.00001 2.07091 R31 2.07086 -0.00000 -0.00000 -0.00000 -0.00000 2.07086 R32 2.91723 0.00000 -0.00001 0.00002 0.00001 2.91724 R33 2.07630 -0.00000 -0.00000 -0.00000 -0.00001 2.07629 R34 2.07870 0.00000 0.00000 0.00001 0.00001 2.07871 R35 2.90673 -0.00001 -0.00001 -0.00002 -0.00003 2.90670 R36 2.93216 0.00000 -0.00003 0.00001 -0.00002 2.93214 R37 2.94900 0.00000 0.00000 0.00001 0.00001 2.94901 R38 2.91814 0.00000 0.00000 0.00001 0.00002 2.91815 R39 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 R40 2.91177 0.00000 -0.00002 0.00002 -0.00000 2.91176 R41 2.06912 -0.00000 0.00000 -0.00000 -0.00000 2.06912 R42 2.94918 0.00000 0.00000 0.00000 0.00001 2.94919 R43 2.07337 0.00000 0.00000 0.00000 0.00000 2.07337 R44 2.94855 0.00000 0.00002 -0.00001 0.00001 2.94856 R45 2.06690 -0.00000 -0.00000 0.00000 -0.00000 2.06690 R46 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 R47 2.07888 0.00000 -0.00000 0.00000 0.00000 2.07888 R48 2.94277 -0.00000 0.00001 -0.00001 -0.00001 2.94276 R49 2.91031 0.00000 -0.00000 0.00000 0.00000 2.91031 R50 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92450 R51 2.08188 0.00000 -0.00000 0.00000 0.00000 2.08188 R52 2.07303 0.00000 -0.00000 0.00000 0.00000 2.07304 R53 2.06939 0.00000 0.00000 -0.00000 0.00000 2.06939 R54 2.06543 -0.00000 0.00000 -0.00000 0.00000 2.06543 R55 2.90212 -0.00000 -0.00000 -0.00000 -0.00000 2.90211 R56 2.08060 0.00000 -0.00000 0.00000 0.00000 2.08060 R57 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 R58 2.90250 -0.00000 0.00000 -0.00000 -0.00000 2.90250 R59 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 R60 2.07563 0.00000 0.00000 -0.00000 0.00000 2.07563 R61 2.91364 0.00000 -0.00000 0.00000 -0.00000 2.91364 R62 2.07895 -0.00000 -0.00000 0.00000 -0.00000 2.07895 R63 2.08098 0.00000 -0.00000 0.00000 0.00000 2.08098 R64 2.90298 -0.00000 -0.00000 -0.00000 -0.00000 2.90298 R65 2.90351 0.00000 0.00000 0.00000 0.00000 2.90351 R66 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 R67 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 R68 2.07224 -0.00000 -0.00000 0.00000 -0.00000 2.07224 R69 2.07236 0.00000 -0.00000 0.00000 0.00000 2.07236 R70 2.06969 -0.00000 0.00000 -0.00000 0.00000 2.06969 R71 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 R72 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R73 2.06661 0.00000 -0.00001 0.00001 0.00000 2.06661 R74 2.06817 -0.00000 0.00000 -0.00001 -0.00000 2.06816 R75 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R76 2.06120 -0.00000 0.00000 -0.00000 0.00000 2.06120 R77 2.05791 0.00000 -0.00004 0.00002 -0.00001 2.05790 R78 2.06879 -0.00000 -0.00001 -0.00000 -0.00001 2.06879 R79 1.83264 0.00000 0.00001 0.00000 0.00001 1.83264 A1 1.97989 0.00000 0.00003 -0.00005 -0.00002 1.97987 A2 1.89670 0.00001 -0.00000 0.00005 0.00004 1.89674 A3 1.91154 -0.00000 0.00001 -0.00001 -0.00000 1.91154 A4 1.89497 -0.00000 -0.00002 0.00000 -0.00001 1.89496 A5 1.91819 0.00000 -0.00002 0.00003 0.00001 1.91820 A6 1.85842 -0.00000 -0.00000 -0.00002 -0.00002 1.85840 A7 1.95460 0.00000 0.00004 -0.00003 0.00001 1.95461 A8 1.88725 -0.00000 -0.00000 0.00001 0.00000 1.88726 A9 1.84824 0.00000 0.00001 0.00001 0.00002 1.84825 A10 1.90613 0.00000 -0.00004 0.00006 0.00002 1.90615 A11 1.94816 -0.00000 0.00001 -0.00004 -0.00003 1.94813 A12 1.91792 -0.00000 -0.00001 -0.00001 -0.00002 1.91790 A13 1.98036 -0.00000 0.00001 0.00001 0.00002 1.98038 A14 1.88089 0.00000 0.00000 -0.00002 -0.00002 1.88088 A15 1.90781 0.00000 -0.00005 0.00003 -0.00001 1.90779 A16 1.92886 0.00000 0.00001 -0.00002 -0.00001 1.92885 A17 1.90600 0.00000 -0.00000 -0.00001 -0.00001 1.90599 A18 1.85567 0.00000 0.00003 0.00000 0.00003 1.85570 A19 1.97299 -0.00000 0.00004 -0.00001 0.00003 1.97302 A20 1.91611 0.00000 -0.00002 0.00003 0.00001 1.91612 A21 1.89454 -0.00000 -0.00003 -0.00002 -0.00005 1.89449 A22 1.90870 -0.00000 0.00003 -0.00002 0.00001 1.90871 A23 1.90405 0.00000 -0.00001 0.00002 0.00002 1.90406 A24 1.86422 -0.00000 -0.00002 0.00000 -0.00002 1.86420 A25 1.88041 -0.00000 0.00002 0.00001 0.00003 1.88044 A26 1.95200 0.00000 -0.00001 0.00003 0.00001 1.95201 A27 1.86909 0.00000 0.00000 -0.00003 -0.00003 1.86906 A28 1.91348 0.00000 -0.00002 0.00002 0.00000 1.91348 A29 1.93273 -0.00001 -0.00005 -0.00001 -0.00006 1.93267 A30 1.91572 -0.00000 0.00006 -0.00002 0.00004 1.91576 A31 1.98508 0.00001 0.00006 -0.00001 0.00005 1.98513 A32 1.80685 -0.00001 0.00007 -0.00008 -0.00001 1.80684 A33 1.99662 0.00000 0.00001 0.00002 0.00003 1.99665 A34 1.88933 0.00000 -0.00013 0.00006 -0.00008 1.88925 A35 2.02105 -0.00001 0.00003 0.00001 0.00004 2.02109 A36 1.72760 0.00001 -0.00007 0.00000 -0.00006 1.72754 A37 1.99567 0.00001 0.00005 0.00001 0.00007 1.99574 A38 1.90706 0.00000 -0.00006 0.00008 0.00002 1.90707 A39 1.94097 -0.00001 -0.00002 -0.00003 -0.00006 1.94091 A40 1.94137 0.00000 0.00002 0.00005 0.00007 1.94144 A41 1.90235 -0.00000 -0.00005 -0.00001 -0.00006 1.90229 A42 1.76269 -0.00000 0.00006 -0.00012 -0.00005 1.76263 A43 1.99448 -0.00001 -0.00000 -0.00005 -0.00005 1.99442 A44 1.86315 -0.00000 -0.00001 0.00004 0.00004 1.86318 A45 1.89859 0.00001 0.00002 -0.00002 -0.00001 1.89858 A46 1.90516 0.00002 0.00005 0.00014 0.00019 1.90535 A47 1.93023 -0.00001 -0.00006 -0.00006 -0.00011 1.93012 A48 1.86695 -0.00001 -0.00000 -0.00005 -0.00005 1.86690 A49 1.94281 0.00001 0.00003 0.00002 0.00005 1.94285 A50 1.93323 -0.00000 0.00000 0.00000 0.00001 1.93323 A51 1.87845 -0.00000 -0.00009 0.00000 -0.00009 1.87837 A52 1.89556 -0.00000 0.00002 -0.00001 0.00001 1.89558 A53 1.91433 -0.00000 0.00005 -0.00004 0.00001 1.91434 A54 1.89902 0.00000 -0.00001 0.00002 0.00001 1.89903 A55 1.95856 -0.00000 -0.00003 0.00002 -0.00001 1.95854 A56 1.98475 0.00000 0.00000 -0.00002 -0.00002 1.98473 A57 1.85161 0.00000 -0.00000 0.00001 0.00001 1.85162 A58 1.95125 0.00000 0.00005 -0.00001 0.00004 1.95129 A59 1.85027 0.00000 -0.00006 0.00005 -0.00001 1.85026 A60 1.85603 -0.00000 0.00004 -0.00004 -0.00001 1.85603 A61 1.91086 -0.00000 0.00002 -0.00004 -0.00002 1.91084 A62 1.92602 0.00000 -0.00001 0.00005 0.00005 1.92607 A63 1.97730 0.00000 0.00001 0.00001 0.00002 1.97732 A64 1.85066 0.00000 -0.00001 -0.00000 -0.00001 1.85065 A65 1.89038 -0.00000 -0.00004 0.00001 -0.00002 1.89036 A66 1.90400 -0.00000 0.00002 -0.00004 -0.00002 1.90398 A67 1.90423 -0.00000 0.00002 -0.00004 -0.00001 1.90421 A68 1.90399 0.00000 -0.00006 0.00007 0.00001 1.90400 A69 1.95150 -0.00001 0.00003 -0.00006 -0.00003 1.95147 A70 1.85922 -0.00000 0.00000 -0.00000 0.00000 1.85923 A71 1.94269 0.00000 -0.00001 0.00003 0.00002 1.94270 A72 1.89959 0.00000 0.00001 0.00001 0.00002 1.89961 A73 1.87622 0.00000 0.00001 -0.00002 -0.00001 1.87620 A74 2.00897 -0.00000 0.00001 -0.00000 0.00001 2.00898 A75 1.92037 -0.00000 -0.00002 0.00000 -0.00002 1.92036 A76 1.73616 0.00000 0.00001 0.00001 0.00002 1.73618 A77 1.96682 -0.00000 0.00001 -0.00001 0.00000 1.96682 A78 1.94840 0.00000 -0.00003 0.00003 0.00000 1.94840 A79 1.99081 0.00000 -0.00001 0.00002 0.00002 1.99083 A80 1.84653 0.00000 0.00002 -0.00001 0.00002 1.84655 A81 2.09420 -0.00000 -0.00001 -0.00002 -0.00004 2.09416 A82 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-2.71060 -0.00000 -0.00012 0.00002 -0.00010 -2.71070 D208 -2.69860 0.00000 -0.00013 0.00004 -0.00009 -2.69868 D209 -0.50190 0.00000 -0.00012 0.00002 -0.00009 -0.50199 D210 1.50778 0.00000 -0.00012 0.00003 -0.00009 1.50770 D211 1.26165 -0.00000 0.00005 -0.00013 -0.00008 1.26156 D212 -2.94154 -0.00000 0.00005 -0.00013 -0.00008 -2.94162 D213 -0.84839 -0.00000 0.00005 -0.00013 -0.00008 -0.84847 D214 -0.92793 0.00000 0.00004 -0.00011 -0.00008 -0.92801 D215 1.15206 0.00000 0.00004 -0.00011 -0.00007 1.15199 D216 -3.03797 0.00000 0.00004 -0.00011 -0.00007 -3.03804 D217 -2.95054 0.00000 0.00005 -0.00013 -0.00008 -2.95062 D218 -0.87055 0.00000 0.00005 -0.00012 -0.00008 -0.87062 D219 1.22261 0.00000 0.00005 -0.00013 -0.00008 1.22253 D220 3.02985 -0.00000 0.00003 -0.00000 0.00002 3.02987 D221 -1.09888 -0.00000 0.00002 -0.00000 0.00002 -1.09886 D222 0.90553 -0.00000 0.00002 -0.00000 0.00002 0.90556 D223 -1.01254 0.00000 0.00004 -0.00002 0.00002 -1.01253 D224 1.14192 0.00000 0.00003 -0.00002 0.00001 1.14193 D225 -3.13686 0.00000 0.00003 -0.00002 0.00001 -3.13684 D226 1.01834 0.00000 0.00003 -0.00001 0.00002 1.01835 D227 -3.11039 -0.00000 0.00002 -0.00001 0.00001 -3.11037 D228 -1.10598 0.00000 0.00002 -0.00001 0.00002 -1.10596 D229 -3.03240 -0.00000 -0.00002 -0.00001 -0.00003 -3.03243 D230 -0.89908 -0.00000 -0.00002 -0.00001 -0.00003 -0.89911 D231 1.12845 -0.00000 -0.00002 -0.00001 -0.00003 1.12842 D232 1.09751 -0.00000 -0.00001 -0.00001 -0.00003 1.09749 D233 -3.05235 0.00000 -0.00001 -0.00001 -0.00003 -3.05237 D234 -1.02482 -0.00000 -0.00001 -0.00001 -0.00003 -1.02485 D235 -0.90754 -0.00000 -0.00002 -0.00001 -0.00003 -0.90757 D236 1.22579 -0.00000 -0.00002 -0.00001 -0.00003 1.22576 D237 -3.02987 -0.00000 -0.00002 -0.00001 -0.00003 -3.02990 D238 -3.06141 -0.00000 0.00002 -0.00003 -0.00001 -3.06142 D239 -0.93519 0.00000 0.00002 -0.00003 -0.00001 -0.93520 D240 1.07272 -0.00000 0.00002 -0.00003 -0.00001 1.07271 D241 1.09980 -0.00000 0.00002 -0.00003 -0.00001 1.09979 D242 -3.05717 0.00000 0.00002 -0.00003 -0.00001 -3.05718 D243 -1.04925 -0.00000 0.00002 -0.00003 -0.00001 -1.04927 D244 -0.92554 -0.00000 0.00002 -0.00003 -0.00001 -0.92556 D245 1.20067 -0.00000 0.00002 -0.00003 -0.00001 1.20066 D246 -3.07460 -0.00000 0.00002 -0.00003 -0.00001 -3.07461 D247 3.00813 -0.00000 0.00001 -0.00001 0.00000 3.00813 D248 -1.11038 -0.00000 0.00001 -0.00001 0.00000 -1.11038 D249 0.96023 -0.00000 0.00001 -0.00001 0.00000 0.96023 D250 0.88111 -0.00000 0.00001 -0.00001 -0.00000 0.88111 D251 3.04579 -0.00000 0.00001 -0.00001 -0.00000 3.04579 D252 -1.16679 -0.00000 0.00001 -0.00001 -0.00000 -1.16679 D253 -1.12175 0.00000 0.00001 -0.00001 0.00000 -1.12175 D254 1.04293 0.00000 0.00001 -0.00001 -0.00000 1.04293 D255 3.11354 0.00000 0.00001 -0.00001 -0.00000 3.11354 D256 1.09222 -0.00000 0.00000 -0.00000 0.00000 1.09222 D257 -3.10138 -0.00000 0.00000 -0.00000 0.00000 -3.10138 D258 -0.99976 -0.00000 0.00000 -0.00000 0.00000 -0.99976 D259 -1.09322 0.00000 0.00000 -0.00000 0.00000 -1.09322 D260 0.99636 0.00000 0.00000 -0.00000 0.00000 0.99637 D261 3.09798 0.00000 0.00000 -0.00000 0.00000 3.09799 D262 3.13849 -0.00000 0.00000 -0.00000 0.00000 3.13850 D263 -1.05511 0.00000 0.00000 -0.00000 0.00000 -1.05510 D264 1.04651 -0.00000 0.00000 -0.00000 0.00000 1.04652 D265 1.05476 0.00000 0.00000 0.00000 0.00000 1.05477 D266 -3.13005 0.00000 0.00001 0.00000 0.00001 -3.13004 D267 -1.04659 0.00000 0.00001 0.00000 0.00001 -1.04658 D268 -3.06340 -0.00000 0.00000 -0.00000 0.00000 -3.06339 D269 -0.96503 0.00000 0.00001 -0.00000 0.00000 -0.96502 D270 1.11843 -0.00000 0.00001 -0.00000 0.00001 1.11844 D271 -1.01315 -0.00000 0.00001 -0.00000 0.00001 -1.01314 D272 1.08523 0.00000 0.00001 -0.00000 0.00001 1.08523 D273 -3.11450 0.00000 0.00001 -0.00000 0.00001 -3.11449 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-3.704037D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5306 -DE/DX = 0.0 ! ! R3 R(1,75) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,76) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = 0.0 ! ! R6 R(2,72) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,73) 1.4293 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5405 -DE/DX = 0.0 ! ! R9 R(3,70) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,71) 1.0992 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5556 -DE/DX = 0.0 ! ! R12 R(4,68) 1.095 -DE/DX = 0.0 ! ! R13 R(4,69) 1.0948 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5664 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5689 -DE/DX = 0.0 ! ! R16 R(5,64) 1.5588 -DE/DX = 0.0 ! ! R17 R(6,7) 2.0918 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5356 -DE/DX = 0.0 ! ! R19 R(8,9) 1.5276 -DE/DX = 0.0 ! ! R20 R(8,62) 1.0884 -DE/DX = 0.0 ! ! R21 R(8,63) 2.0228 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5365 -DE/DX = 0.0 ! ! R23 R(9,60) 1.0973 -DE/DX = 0.0 ! ! R24 R(9,61) 1.0939 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5608 -DE/DX = 0.0 ! ! R26 R(10,19) 1.5349 -DE/DX = 0.0 ! ! R27 R(10,59) 1.0973 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5482 -DE/DX = 0.0 ! ! R29 R(11,58) 1.0988 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0959 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0959 -DE/DX = 0.0 ! ! R32 R(12,15) 1.5437 -DE/DX = 0.0 ! ! R33 R(15,16) 1.0987 -DE/DX = 0.0 ! ! R34 R(15,17) 1.1 -DE/DX = 0.0 ! ! R35 R(15,18) 1.5382 -DE/DX = 0.0 ! ! R36 R(18,19) 1.5516 -DE/DX = 0.0 ! ! R37 R(18,24) 1.5605 -DE/DX = 0.0 ! ! R38 R(18,54) 1.5442 -DE/DX = 0.0 ! ! R39 R(19,20) 1.1032 -DE/DX = 0.0 ! ! R40 R(19,21) 1.5408 -DE/DX = 0.0 ! ! R41 R(21,22) 1.0949 -DE/DX = 0.0 ! ! R42 R(21,23) 1.5606 -DE/DX = 0.0 ! ! R43 R(21,53) 1.0972 -DE/DX = 0.0 ! ! R44 R(23,24) 1.5603 -DE/DX = 0.0 ! ! R45 R(23,51) 1.0938 -DE/DX = 0.0 ! ! R46 R(23,52) 1.0953 -DE/DX = 0.0 ! ! R47 R(24,25) 1.1001 -DE/DX = 0.0 ! ! R48 R(24,26) 1.5572 -DE/DX = 0.0 ! ! R49 R(26,27) 1.5401 -DE/DX = 0.0 ! ! R50 R(26,31) 1.5476 -DE/DX = 0.0 ! ! R51 R(26,50) 1.1017 -DE/DX = 0.0 ! ! R52 R(27,28) 1.097 -DE/DX = 0.0 ! ! R53 R(27,29) 1.0951 -DE/DX = 0.0 ! ! R54 R(27,30) 1.093 -DE/DX = 0.0 ! ! R55 R(31,32) 1.5357 -DE/DX = 0.0 ! ! R56 R(31,48) 1.101 -DE/DX = 0.0 ! ! R57 R(31,49) 1.0996 -DE/DX = 0.0 ! ! R58 R(32,33) 1.5359 -DE/DX = 0.0 ! ! R59 R(32,46) 1.0991 -DE/DX = 0.0 ! ! R60 R(32,47) 1.0984 -DE/DX = 0.0 ! ! R61 R(33,34) 1.5418 -DE/DX = 0.0 ! ! R62 R(33,44) 1.1001 -DE/DX = 0.0 ! ! R63 R(33,45) 1.1012 -DE/DX = 0.0 ! ! R64 R(34,35) 1.5362 -DE/DX = 0.0 ! ! R65 R(34,39) 1.5365 -DE/DX = 0.0 ! ! R66 R(34,43) 1.1014 -DE/DX = 0.0 ! ! R67 R(35,36) 1.098 -DE/DX = 0.0 ! ! R68 R(35,37) 1.0966 -DE/DX = 0.0 ! ! R69 R(35,38) 1.0966 -DE/DX = 0.0 ! ! R70 R(39,40) 1.0952 -DE/DX = 0.0 ! ! R71 R(39,41) 1.0966 -DE/DX = 0.0 ! ! R72 R(39,42) 1.0983 -DE/DX = 0.0 ! ! R73 R(54,55) 1.0936 -DE/DX = 0.0 ! ! R74 R(54,56) 1.0944 -DE/DX = 0.0 ! ! R75 R(54,57) 1.0959 -DE/DX = 0.0 ! ! R76 R(64,65) 1.0907 -DE/DX = 0.0 ! ! R77 R(64,66) 1.089 -DE/DX = 0.0 ! ! R78 R(64,67) 1.0948 -DE/DX = 0.0 ! ! R79 R(73,74) 0.9698 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.4392 -DE/DX = 0.0 ! ! A2 A(2,1,75) 108.6729 -DE/DX = 0.0 ! ! A3 A(2,1,76) 109.5232 -DE/DX = 0.0 ! ! A4 A(6,1,75) 108.5737 -DE/DX = 0.0 ! ! A5 A(6,1,76) 109.9042 -DE/DX = 0.0 ! ! A6 A(75,1,76) 106.4797 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9902 -DE/DX = 0.0 ! ! A8 A(1,2,72) 108.1316 -DE/DX = 0.0 ! ! A9 A(1,2,73) 105.8961 -DE/DX = 0.0 ! ! A10 A(3,2,72) 109.2133 -DE/DX = 0.0 ! ! A11 A(3,2,73) 111.6214 -DE/DX = 0.0 ! ! A12 A(72,2,73) 109.8887 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.466 -DE/DX = 0.0 ! ! A14 A(2,3,70) 107.7672 -DE/DX = 0.0 ! ! A15 A(2,3,71) 109.3093 -DE/DX = 0.0 ! ! A16 A(4,3,70) 110.5156 -DE/DX = 0.0 ! ! A17 A(4,3,71) 109.2056 -DE/DX = 0.0 ! ! A18 A(70,3,71) 106.3219 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.044 -DE/DX = 0.0 ! ! A20 A(3,4,68) 109.7852 -DE/DX = 0.0 ! ! A21 A(3,4,69) 108.5491 -DE/DX = 0.0 ! ! A22 A(5,4,68) 109.3604 -DE/DX = 0.0 ! ! A23 A(5,4,69) 109.0938 -DE/DX = 0.0 ! ! A24 A(68,4,69) 106.812 -DE/DX = 0.0 ! ! A25 A(4,5,6) 107.7395 -DE/DX = 0.0 ! ! A26 A(4,5,11) 111.8412 -DE/DX = 0.0 ! ! A27 A(4,5,64) 107.091 -DE/DX = 0.0 ! ! A28 A(6,5,11) 109.634 -DE/DX = 0.0 ! ! A29 A(6,5,64) 110.7373 -DE/DX = 0.0 ! ! A30 A(11,5,64) 109.7627 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.737 -DE/DX = 0.0 ! ! A32 A(1,6,7) 103.5251 -DE/DX = 0.0 ! ! A33 A(1,6,8) 114.398 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.2506 -DE/DX = 0.0 ! ! A35 A(5,6,8) 115.7976 -DE/DX = 0.0 ! ! A36 A(7,6,8) 98.9843 -DE/DX = 0.0 ! ! A37 A(6,8,9) 114.3436 -DE/DX = 0.0 ! ! A38 A(6,8,62) 109.2662 -DE/DX = 0.0 ! ! A39 A(6,8,63) 111.2095 -DE/DX = 0.0 ! ! A40 A(9,8,62) 111.2323 -DE/DX = 0.0 ! ! A41 A(9,8,63) 108.9966 -DE/DX = 0.0 ! ! A42 A(62,8,63) 100.9944 -DE/DX = 0.0 ! ! A43 A(8,9,10) 114.275 -DE/DX = 0.0 ! ! A44 A(8,9,60) 106.7505 -DE/DX = 0.0 ! ! A45 A(8,9,61) 108.781 -DE/DX = 0.0 ! ! A46 A(10,9,60) 109.1574 -DE/DX = 0.0 ! ! A47 A(10,9,61) 110.594 -DE/DX = 0.0 ! ! A48 A(60,9,61) 106.9685 -DE/DX = 0.0 ! ! A49 A(9,10,11) 111.3146 -DE/DX = 0.0 ! ! A50 A(9,10,19) 110.7657 -DE/DX = 0.0 ! ! A51 A(9,10,59) 107.6275 -DE/DX = 0.0 ! ! A52 A(11,10,19) 108.6078 -DE/DX = 0.0 ! ! A53 A(11,10,59) 109.683 -DE/DX = 0.0 ! ! A54 A(19,10,59) 108.8059 -DE/DX = 0.0 ! ! A55 A(5,11,10) 112.217 -DE/DX = 0.0 ! ! A56 A(5,11,12) 113.7178 -DE/DX = 0.0 ! ! A57 A(5,11,58) 106.0893 -DE/DX = 0.0 ! ! A58 A(10,11,12) 111.7984 -DE/DX = 0.0 ! ! A59 A(10,11,58) 106.0124 -DE/DX = 0.0 ! ! A60 A(12,11,58) 106.3429 -DE/DX = 0.0 ! ! A61 A(11,12,13) 109.4842 -DE/DX = 0.0 ! ! A62 A(11,12,14) 110.353 -DE/DX = 0.0 ! ! A63 A(11,12,15) 113.2909 -DE/DX = 0.0 ! ! A64 A(13,12,14) 106.0352 -DE/DX = 0.0 ! ! A65 A(13,12,15) 108.3109 -DE/DX = 0.0 ! ! A66 A(14,12,15) 109.0911 -DE/DX = 0.0 ! ! A67 A(12,15,16) 109.1042 -DE/DX = 0.0 ! ! A68 A(12,15,17) 109.0905 -DE/DX = 0.0 ! ! A69 A(12,15,18) 111.8128 -DE/DX = 0.0 ! ! A70 A(16,15,17) 106.5257 -DE/DX = 0.0 ! ! A71 A(16,15,18) 111.3077 -DE/DX = 0.0 ! ! A72 A(17,15,18) 108.8386 -DE/DX = 0.0 ! ! A73 A(15,18,19) 107.4993 -DE/DX = 0.0 ! ! A74 A(15,18,24) 115.1055 -DE/DX = 0.0 ! ! A75 A(15,18,54) 110.0293 -DE/DX = 0.0 ! ! A76 A(19,18,24) 99.4746 -DE/DX = 0.0 ! ! A77 A(19,18,54) 112.6903 -DE/DX = 0.0 ! ! A78 A(24,18,54) 111.6349 -DE/DX = 0.0 ! ! A79 A(10,19,18) 114.0651 -DE/DX = 0.0 ! ! A80 A(10,19,20) 105.7983 -DE/DX = 0.0 ! ! A81 A(10,19,21) 119.9886 -DE/DX = 0.0 ! ! A82 A(18,19,20) 105.4499 -DE/DX = 0.0 ! ! A83 A(18,19,21) 104.1588 -DE/DX = 0.0 ! ! A84 A(20,19,21) 106.3103 -DE/DX = 0.0 ! ! A85 A(19,21,22) 112.2116 -DE/DX = 0.0 ! ! A86 A(19,21,23) 104.1477 -DE/DX = 0.0 ! ! A87 A(19,21,53) 110.92 -DE/DX = 0.0 ! ! A88 A(22,21,23) 112.1745 -DE/DX = 0.0 ! ! A89 A(22,21,53) 106.6213 -DE/DX = 0.0 ! ! A90 A(23,21,53) 110.8599 -DE/DX = 0.0 ! ! A91 A(21,23,24) 106.1333 -DE/DX = 0.0 ! ! A92 A(21,23,51) 110.239 -DE/DX = 0.0 ! ! A93 A(21,23,52) 111.7416 -DE/DX = 0.0 ! ! A94 A(24,23,51) 111.4236 -DE/DX = 0.0 ! ! A95 A(24,23,52) 111.0419 -DE/DX = 0.0 ! ! A96 A(51,23,52) 106.3424 -DE/DX = 0.0 ! ! A97 A(18,24,23) 103.5939 -DE/DX = 0.0 ! ! A98 A(18,24,25) 104.1383 -DE/DX = 0.0 ! ! A99 A(18,24,26) 118.4891 -DE/DX = 0.0 ! ! A100 A(23,24,25) 106.3947 -DE/DX = 0.0 ! ! A101 A(23,24,26) 117.4025 -DE/DX = 0.0 ! ! A102 A(25,24,26) 105.5408 -DE/DX = 0.0 ! ! A103 A(24,26,27) 115.2088 -DE/DX = 0.0 ! ! A104 A(24,26,31) 109.9033 -DE/DX = 0.0 ! ! A105 A(24,26,50) 106.711 -DE/DX = 0.0 ! ! A106 A(27,26,31) 110.6939 -DE/DX = 0.0 ! ! A107 A(27,26,50) 107.3098 -DE/DX = 0.0 ! ! A108 A(31,26,50) 106.5462 -DE/DX = 0.0 ! ! A109 A(26,27,28) 111.2968 -DE/DX = 0.0 ! ! A110 A(26,27,29) 110.6826 -DE/DX = 0.0 ! ! A111 A(26,27,30) 112.514 -DE/DX = 0.0 ! ! A112 A(28,27,29) 107.2558 -DE/DX = 0.0 ! ! A113 A(28,27,30) 107.6308 -DE/DX = 0.0 ! ! A114 A(29,27,30) 107.2149 -DE/DX = 0.0 ! ! A115 A(26,31,32) 115.6293 -DE/DX = 0.0 ! ! A116 A(26,31,48) 109.0476 -DE/DX = 0.0 ! ! A117 A(26,31,49) 108.3439 -DE/DX = 0.0 ! ! A118 A(32,31,48) 109.1776 -DE/DX = 0.0 ! ! A119 A(32,31,49) 108.2852 -DE/DX = 0.0 ! ! A120 A(48,31,49) 105.9178 -DE/DX = 0.0 ! ! A121 A(31,32,33) 112.4963 -DE/DX = 0.0 ! ! A122 A(31,32,46) 108.879 -DE/DX = 0.0 ! ! A123 A(31,32,47) 110.1776 -DE/DX = 0.0 ! ! A124 A(33,32,46) 110.0249 -DE/DX = 0.0 ! ! A125 A(33,32,47) 108.8102 -DE/DX = 0.0 ! ! A126 A(46,32,47) 106.2645 -DE/DX = 0.0 ! ! A127 A(32,33,34) 115.3687 -DE/DX = 0.0 ! ! A128 A(32,33,44) 108.4998 -DE/DX = 0.0 ! ! A129 A(32,33,45) 109.3599 -DE/DX = 0.0 ! ! A130 A(34,33,44) 108.4143 -DE/DX = 0.0 ! ! A131 A(34,33,45) 108.8995 -DE/DX = 0.0 ! ! A132 A(44,33,45) 105.8767 -DE/DX = 0.0 ! ! A133 A(33,34,35) 110.5047 -DE/DX = 0.0 ! ! A134 A(33,34,39) 112.553 -DE/DX = 0.0 ! ! A135 A(33,34,43) 107.567 -DE/DX = 0.0 ! ! A136 A(35,34,39) 110.4688 -DE/DX = 0.0 ! ! A137 A(35,34,43) 107.718 -DE/DX = 0.0 ! ! A138 A(39,34,43) 107.831 -DE/DX = 0.0 ! ! A139 A(34,35,36) 110.9093 -DE/DX = 0.0 ! ! A140 A(34,35,37) 111.3148 -DE/DX = 0.0 ! ! A141 A(34,35,38) 111.4079 -DE/DX = 0.0 ! ! A142 A(36,35,37) 107.5638 -DE/DX = 0.0 ! ! A143 A(36,35,38) 107.6234 -DE/DX = 0.0 ! ! A144 A(37,35,38) 107.8425 -DE/DX = 0.0 ! ! A145 A(34,39,40) 112.1444 -DE/DX = 0.0 ! ! A146 A(34,39,41) 110.9384 -DE/DX = 0.0 ! ! A147 A(34,39,42) 110.7699 -DE/DX = 0.0 ! ! A148 A(40,39,41) 107.5061 -DE/DX = 0.0 ! ! A149 A(40,39,42) 107.7318 -DE/DX = 0.0 ! ! A150 A(41,39,42) 107.5544 -DE/DX = 0.0 ! ! A151 A(18,54,55) 112.318 -DE/DX = 0.0 ! ! A152 A(18,54,56) 112.3505 -DE/DX = 0.0 ! ! A153 A(18,54,57) 110.3589 -DE/DX = 0.0 ! ! A154 A(55,54,56) 106.9587 -DE/DX = 0.0 ! ! A155 A(55,54,57) 106.98 -DE/DX = 0.0 ! ! A156 A(56,54,57) 107.5948 -DE/DX = 0.0 ! ! A157 A(5,64,65) 112.7269 -DE/DX = 0.0 ! ! A158 A(5,64,66) 113.0301 -DE/DX = 0.0 ! ! A159 A(5,64,67) 108.6324 -DE/DX = 0.0 ! ! A160 A(65,64,66) 106.9253 -DE/DX = 0.0 ! ! A161 A(65,64,67) 107.0873 -DE/DX = 0.0 ! ! A162 A(66,64,67) 108.1878 -DE/DX = 0.0 ! ! A163 A(2,73,74) 107.4531 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -48.7217 -DE/DX = 0.0 ! ! D2 D(6,1,2,72) 71.6554 -DE/DX = 0.0 ! ! D3 D(6,1,2,73) -170.6047 -DE/DX = 0.0 ! ! D4 D(75,1,2,3) 72.141 -DE/DX = 0.0 ! ! D5 D(75,1,2,72) -167.4819 -DE/DX = 0.0 ! ! D6 D(75,1,2,73) -49.742 -DE/DX = 0.0 ! ! D7 D(76,1,2,3) -171.9124 -DE/DX = 0.0 ! ! D8 D(76,1,2,72) -51.5353 -DE/DX = 0.0 ! ! D9 D(76,1,2,73) 66.2046 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.1791 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -64.0564 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -170.6436 -DE/DX = 0.0 ! ! D13 D(75,1,6,5) -67.7394 -DE/DX = 0.0 ! ! D14 D(75,1,6,7) 175.0251 -DE/DX = 0.0 ! ! D15 D(75,1,6,8) 68.4379 -DE/DX = 0.0 ! ! D16 D(76,1,6,5) 176.1604 -DE/DX = 0.0 ! ! D17 D(76,1,6,7) 58.9248 -DE/DX = 0.0 ! ! D18 D(76,1,6,8) -47.6623 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 49.2649 -DE/DX = 0.0 ! ! D20 D(1,2,3,70) -73.4391 -DE/DX = 0.0 ! ! D21 D(1,2,3,71) 171.412 -DE/DX = 0.0 ! ! D22 D(72,2,3,4) -70.4806 -DE/DX = 0.0 ! ! D23 D(72,2,3,70) 166.8154 -DE/DX = 0.0 ! ! D24 D(72,2,3,71) 51.6665 -DE/DX = 0.0 ! ! D25 D(73,2,3,4) 167.8068 -DE/DX = 0.0 ! ! D26 D(73,2,3,70) 45.1029 -DE/DX = 0.0 ! ! D27 D(73,2,3,71) -70.046 -DE/DX = 0.0 ! ! D28 D(1,2,73,74) -173.2238 -DE/DX = 0.0 ! ! D29 D(3,2,73,74) 64.657 -DE/DX = 0.0 ! ! D30 D(72,2,73,74) -56.6644 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -54.1532 -DE/DX = 0.0 ! ! D32 D(2,3,4,68) 68.2504 -DE/DX = 0.0 ! ! D33 D(2,3,4,69) -175.3309 -DE/DX = 0.0 ! ! D34 D(70,3,4,5) 67.0203 -DE/DX = 0.0 ! ! D35 D(70,3,4,68) -170.5761 -DE/DX = 0.0 ! ! D36 D(70,3,4,69) -54.1574 -DE/DX = 0.0 ! ! D37 D(71,3,4,5) -176.3579 -DE/DX = 0.0 ! ! D38 D(71,3,4,68) -53.9543 -DE/DX = 0.0 ! ! D39 D(71,3,4,69) 62.4644 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 54.6087 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 175.1584 -DE/DX = 0.0 ! ! D42 D(3,4,5,64) -64.5543 -DE/DX = 0.0 ! ! D43 D(68,4,5,6) -68.0318 -DE/DX = 0.0 ! ! D44 D(68,4,5,11) 52.5179 -DE/DX = 0.0 ! ! D45 D(68,4,5,64) 172.8052 -DE/DX = 0.0 ! ! D46 D(69,4,5,6) 175.4777 -DE/DX = 0.0 ! ! D47 D(69,4,5,11) -63.9726 -DE/DX = 0.0 ! ! D48 D(69,4,5,64) 56.3148 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -54.4691 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 59.9889 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 169.9898 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -176.3967 -DE/DX = 0.0 ! ! D53 D(11,5,6,7) -61.9386 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) 48.0623 -DE/DX = 0.0 ! ! D55 D(64,5,6,1) 62.3423 -DE/DX = 0.0 ! ! D56 D(64,5,6,7) 176.8003 -DE/DX = 0.0 ! ! D57 D(64,5,6,8) -73.1988 -DE/DX = 0.0 ! ! D58 D(4,5,11,10) -173.327 -DE/DX = 0.0 ! ! D59 D(4,5,11,12) 58.5341 -DE/DX = 0.0 ! ! D60 D(4,5,11,58) -57.9913 -DE/DX = 0.0 ! ! D61 D(6,5,11,10) -53.8875 -DE/DX = 0.0 ! ! D62 D(6,5,11,12) 177.9736 -DE/DX = 0.0 ! ! D63 D(6,5,11,58) 61.4482 -DE/DX = 0.0 ! ! D64 D(64,5,11,10) 67.9591 -DE/DX = 0.0 ! ! D65 D(64,5,11,12) -60.1798 -DE/DX = 0.0 ! ! D66 D(64,5,11,58) -176.7052 -DE/DX = 0.0 ! ! D67 D(4,5,64,65) 68.6995 -DE/DX = 0.0 ! ! D68 D(4,5,64,66) -169.8997 -DE/DX = 0.0 ! ! D69 D(4,5,64,67) -49.8169 -DE/DX = 0.0 ! ! D70 D(6,5,64,65) -48.511 -DE/DX = 0.0 ! ! D71 D(6,5,64,66) 72.8898 -DE/DX = 0.0 ! ! D72 D(6,5,64,67) -167.0273 -DE/DX = 0.0 ! ! D73 D(11,5,64,65) -169.6961 -DE/DX = 0.0 ! ! D74 D(11,5,64,66) -48.2953 -DE/DX = 0.0 ! ! D75 D(11,5,64,67) 71.7876 -DE/DX = 0.0 ! ! D76 D(1,6,8,9) -179.5883 -DE/DX = 0.0 ! ! D77 D(1,6,8,62) 55.0164 -DE/DX = 0.0 ! ! D78 D(1,6,8,63) -55.6147 -DE/DX = 0.0 ! ! D79 D(5,6,8,9) -44.3384 -DE/DX = 0.0 ! ! D80 D(5,6,8,62) -169.7337 -DE/DX = 0.0 ! ! D81 D(5,6,8,63) 79.6353 -DE/DX = 0.0 ! ! D82 D(7,6,8,9) 71.0393 -DE/DX = 0.0 ! ! D83 D(7,6,8,62) -54.356 -DE/DX = 0.0 ! ! D84 D(7,6,8,63) -164.9871 -DE/DX = 0.0 ! ! D85 D(6,8,9,10) 45.3748 -DE/DX = 0.0 ! ! D86 D(6,8,9,60) -75.4013 -DE/DX = 0.0 ! ! D87 D(6,8,9,61) 169.4944 -DE/DX = 0.0 ! ! D88 D(62,8,9,10) 169.7294 -DE/DX = 0.0 ! ! D89 D(62,8,9,60) 48.9533 -DE/DX = 0.0 ! ! D90 D(62,8,9,61) -66.151 -DE/DX = 0.0 ! ! D91 D(63,8,9,10) -79.7747 -DE/DX = 0.0 ! ! D92 D(63,8,9,60) 159.4492 -DE/DX = 0.0 ! ! D93 D(63,8,9,61) 44.345 -DE/DX = 0.0 ! ! D94 D(8,9,10,11) -51.4346 -DE/DX = 0.0 ! ! D95 D(8,9,10,19) -172.3827 -DE/DX = 0.0 ! ! D96 D(8,9,10,59) 68.7863 -DE/DX = 0.0 ! ! D97 D(60,9,10,11) 67.9961 -DE/DX = 0.0 ! ! D98 D(60,9,10,19) -52.9519 -DE/DX = 0.0 ! ! D99 D(60,9,10,59) -171.7829 -DE/DX = 0.0 ! ! D100 D(61,9,10,11) -174.579 -DE/DX = 0.0 ! ! D101 D(61,9,10,19) 64.473 -DE/DX = 0.0 ! ! D102 D(61,9,10,59) -54.3581 -DE/DX = 0.0 ! ! D103 D(9,10,11,5) 56.5347 -DE/DX = 0.0 ! ! D104 D(9,10,11,12) -174.3192 -DE/DX = 0.0 ! ! D105 D(9,10,11,58) -58.8477 -DE/DX = 0.0 ! ! D106 D(19,10,11,5) 178.739 -DE/DX = 0.0 ! ! D107 D(19,10,11,12) -52.1149 -DE/DX = 0.0 ! ! D108 D(19,10,11,58) 63.3566 -DE/DX = 0.0 ! ! D109 D(59,10,11,5) -62.4651 -DE/DX = 0.0 ! ! D110 D(59,10,11,12) 66.681 -DE/DX = 0.0 ! ! D111 D(59,10,11,58) -177.8475 -DE/DX = 0.0 ! ! D112 D(9,10,19,18) -178.8529 -DE/DX = 0.0 ! ! D113 D(9,10,19,20) 65.7071 -DE/DX = 0.0 ! ! D114 D(9,10,19,21) -54.3099 -DE/DX = 0.0 ! ! D115 D(11,10,19,18) 58.6097 -DE/DX = 0.0 ! ! D116 D(11,10,19,20) -56.8303 -DE/DX = 0.0 ! ! D117 D(11,10,19,21) -176.8473 -DE/DX = 0.0 ! ! D118 D(59,10,19,18) -60.737 -DE/DX = 0.0 ! ! D119 D(59,10,19,20) -176.177 -DE/DX = 0.0 ! ! D120 D(59,10,19,21) 63.806 -DE/DX = 0.0 ! ! D121 D(5,11,12,13) -59.0261 -DE/DX = 0.0 ! ! D122 D(5,11,12,14) 57.3185 -DE/DX = 0.0 ! ! D123 D(5,11,12,15) 179.9676 -DE/DX = 0.0 ! ! D124 D(10,11,12,13) 172.6204 -DE/DX = 0.0 ! ! D125 D(10,11,12,14) -71.035 -DE/DX = 0.0 ! ! D126 D(10,11,12,15) 51.6141 -DE/DX = 0.0 ! ! D127 D(58,11,12,13) 57.351 -DE/DX = 0.0 ! ! D128 D(58,11,12,14) 173.6957 -DE/DX = 0.0 ! ! D129 D(58,11,12,15) -63.6553 -DE/DX = 0.0 ! ! D130 D(11,12,15,16) -177.6407 -DE/DX = 0.0 ! ! D131 D(11,12,15,17) 66.3563 -DE/DX = 0.0 ! ! D132 D(11,12,15,18) -54.0789 -DE/DX = 0.0 ! ! D133 D(13,12,15,16) 60.6933 -DE/DX = 0.0 ! ! D134 D(13,12,15,17) -55.3097 -DE/DX = 0.0 ! ! D135 D(13,12,15,18) -175.7449 -DE/DX = 0.0 ! ! D136 D(14,12,15,16) -54.2949 -DE/DX = 0.0 ! ! D137 D(14,12,15,17) -170.2979 -DE/DX = 0.0 ! ! D138 D(14,12,15,18) 69.2669 -DE/DX = 0.0 ! ! D139 D(12,15,18,19) 55.798 -DE/DX = 0.0 ! ! D140 D(12,15,18,24) 165.5734 -DE/DX = 0.0 ! ! D141 D(12,15,18,54) -67.257 -DE/DX = 0.0 ! ! D142 D(16,15,18,19) 178.1078 -DE/DX = 0.0 ! ! D143 D(16,15,18,24) -72.1168 -DE/DX = 0.0 ! ! D144 D(16,15,18,54) 55.0529 -DE/DX = 0.0 ! ! D145 D(17,15,18,19) -64.7841 -DE/DX = 0.0 ! ! D146 D(17,15,18,24) 44.9912 -DE/DX = 0.0 ! ! D147 D(17,15,18,54) 172.1609 -DE/DX = 0.0 ! ! D148 D(15,18,19,10) -60.427 -DE/DX = 0.0 ! ! D149 D(15,18,19,20) 55.217 -DE/DX = 0.0 ! ! D150 D(15,18,19,21) 166.9462 -DE/DX = 0.0 ! ! D151 D(24,18,19,10) 179.3316 -DE/DX = 0.0 ! ! D152 D(24,18,19,20) -65.0245 -DE/DX = 0.0 ! ! D153 D(24,18,19,21) 46.7047 -DE/DX = 0.0 ! ! D154 D(54,18,19,10) 60.9771 -DE/DX = 0.0 ! ! D155 D(54,18,19,20) 176.621 -DE/DX = 0.0 ! ! D156 D(54,18,19,21) -71.6497 -DE/DX = 0.0 ! ! D157 D(15,18,24,23) -157.0351 -DE/DX = 0.0 ! ! D158 D(15,18,24,25) -45.9122 -DE/DX = 0.0 ! ! D159 D(15,18,24,26) 70.8998 -DE/DX = 0.0 ! ! D160 D(19,18,24,23) -42.525 -DE/DX = 0.0 ! ! D161 D(19,18,24,25) 68.5978 -DE/DX = 0.0 ! ! D162 D(19,18,24,26) -174.5901 -DE/DX = 0.0 ! ! D163 D(54,18,24,23) 76.6131 -DE/DX = 0.0 ! ! D164 D(54,18,24,25) -172.264 -DE/DX = 0.0 ! ! D165 D(54,18,24,26) -55.452 -DE/DX = 0.0 ! ! D166 D(15,18,54,55) 59.1811 -DE/DX = 0.0 ! ! D167 D(15,18,54,56) 179.8244 -DE/DX = 0.0 ! ! D168 D(15,18,54,57) -60.097 -DE/DX = 0.0 ! ! D169 D(19,18,54,55) -60.7741 -DE/DX = 0.0 ! ! D170 D(19,18,54,56) 59.8693 -DE/DX = 0.0 ! ! D171 D(19,18,54,57) 179.9479 -DE/DX = 0.0 ! ! D172 D(24,18,54,55) -171.7379 -DE/DX = 0.0 ! ! D173 D(24,18,54,56) -51.0946 -DE/DX = 0.0 ! ! D174 D(24,18,54,57) 68.984 -DE/DX = 0.0 ! ! D175 D(10,19,21,22) 76.7431 -DE/DX = 0.0 ! ! D176 D(10,19,21,23) -161.699 -DE/DX = 0.0 ! ! D177 D(10,19,21,53) -42.3916 -DE/DX = 0.0 ! ! D178 D(18,19,21,22) -154.1228 -DE/DX = 0.0 ! ! D179 D(18,19,21,23) -32.565 -DE/DX = 0.0 ! ! D180 D(18,19,21,53) 86.7425 -DE/DX = 0.0 ! ! D181 D(20,19,21,22) -43.0176 -DE/DX = 0.0 ! ! D182 D(20,19,21,23) 78.5403 -DE/DX = 0.0 ! ! D183 D(20,19,21,53) -162.1523 -DE/DX = 0.0 ! ! D184 D(19,21,23,24) 5.3083 -DE/DX = 0.0 ! ! D185 D(19,21,23,51) 126.0993 -DE/DX = 0.0 ! ! D186 D(19,21,23,52) -115.8732 -DE/DX = 0.0 ! ! D187 D(22,21,23,24) 126.8908 -DE/DX = 0.0 ! ! D188 D(22,21,23,51) -112.3182 -DE/DX = 0.0 ! ! D189 D(22,21,23,52) 5.7093 -DE/DX = 0.0 ! ! D190 D(53,21,23,24) -114.0399 -DE/DX = 0.0 ! ! D191 D(53,21,23,51) 6.7511 -DE/DX = 0.0 ! ! D192 D(53,21,23,52) 124.7786 -DE/DX = 0.0 ! ! D193 D(21,23,24,18) 23.5226 -DE/DX = 0.0 ! ! D194 D(21,23,24,25) -85.9344 -DE/DX = 0.0 ! ! D195 D(21,23,24,26) 156.2194 -DE/DX = 0.0 ! ! D196 D(51,23,24,18) -96.5004 -DE/DX = 0.0 ! ! D197 D(51,23,24,25) 154.0426 -DE/DX = 0.0 ! ! D198 D(51,23,24,26) 36.1964 -DE/DX = 0.0 ! ! D199 D(52,23,24,18) 145.1531 -DE/DX = 0.0 ! ! D200 D(52,23,24,25) 35.6961 -DE/DX = 0.0 ! ! D201 D(52,23,24,26) -82.1501 -DE/DX = 0.0 ! ! D202 D(18,24,26,27) 89.3171 -DE/DX = 0.0 ! ! D203 D(18,24,26,31) -144.8215 -DE/DX = 0.0 ! ! D204 D(18,24,26,50) -29.675 -DE/DX = 0.0 ! ! D205 D(23,24,26,27) -36.3139 -DE/DX = 0.0 ! ! D206 D(23,24,26,31) 89.5474 -DE/DX = 0.0 ! ! D207 D(23,24,26,50) -155.3061 -DE/DX = 0.0 ! ! D208 D(25,24,26,27) -154.6181 -DE/DX = 0.0 ! ! D209 D(25,24,26,31) -28.7568 -DE/DX = 0.0 ! ! D210 D(25,24,26,50) 86.3897 -DE/DX = 0.0 ! ! D211 D(24,26,27,28) 72.2871 -DE/DX = 0.0 ! ! D212 D(24,26,27,29) -168.5379 -DE/DX = 0.0 ! ! D213 D(24,26,27,30) -48.6089 -DE/DX = 0.0 ! ! D214 D(31,26,27,28) -53.1666 -DE/DX = 0.0 ! ! D215 D(31,26,27,29) 66.0084 -DE/DX = 0.0 ! ! D216 D(31,26,27,30) -174.0626 -DE/DX = 0.0 ! ! D217 D(50,26,27,28) -169.0536 -DE/DX = 0.0 ! ! D218 D(50,26,27,29) -49.8786 -DE/DX = 0.0 ! ! D219 D(50,26,27,30) 70.0504 -DE/DX = 0.0 ! ! D220 D(24,26,31,32) 173.5975 -DE/DX = 0.0 ! ! D221 D(24,26,31,48) -62.9611 -DE/DX = 0.0 ! ! D222 D(24,26,31,49) 51.8832 -DE/DX = 0.0 ! ! D223 D(27,26,31,32) -58.0145 -DE/DX = 0.0 ! ! D224 D(27,26,31,48) 65.4269 -DE/DX = 0.0 ! ! D225 D(27,26,31,49) -179.7288 -DE/DX = 0.0 ! ! D226 D(50,26,31,32) 58.3464 -DE/DX = 0.0 ! ! D227 D(50,26,31,48) -178.2121 -DE/DX = 0.0 ! ! D228 D(50,26,31,49) -63.3679 -DE/DX = 0.0 ! ! D229 D(26,31,32,33) -173.7438 -DE/DX = 0.0 ! ! D230 D(26,31,32,46) -51.5134 -DE/DX = 0.0 ! ! D231 D(26,31,32,47) 64.6554 -DE/DX = 0.0 ! ! D232 D(48,31,32,33) 62.883 -DE/DX = 0.0 ! ! D233 D(48,31,32,46) -174.8866 -DE/DX = 0.0 ! ! D234 D(48,31,32,47) -58.7178 -DE/DX = 0.0 ! ! D235 D(49,31,32,33) -51.9981 -DE/DX = 0.0 ! ! D236 D(49,31,32,46) 70.2323 -DE/DX = 0.0 ! ! D237 D(49,31,32,47) -173.5989 -DE/DX = 0.0 ! ! D238 D(31,32,33,34) -175.4056 -DE/DX = 0.0 ! ! D239 D(31,32,33,44) -53.5824 -DE/DX = 0.0 ! ! D240 D(31,32,33,45) 61.4625 -DE/DX = 0.0 ! ! D241 D(46,32,33,34) 63.014 -DE/DX = 0.0 ! ! D242 D(46,32,33,44) -175.1628 -DE/DX = 0.0 ! ! D243 D(46,32,33,45) -60.1179 -DE/DX = 0.0 ! ! D244 D(47,32,33,34) -53.0297 -DE/DX = 0.0 ! ! D245 D(47,32,33,44) 68.7935 -DE/DX = 0.0 ! ! D246 D(47,32,33,45) -176.1616 -DE/DX = 0.0 ! ! D247 D(32,33,34,35) 172.3531 -DE/DX = 0.0 ! ! D248 D(32,33,34,39) -63.6201 -DE/DX = 0.0 ! ! D249 D(32,33,34,43) 55.0171 -DE/DX = 0.0 ! ! D250 D(44,33,34,35) 50.484 -DE/DX = 0.0 ! ! D251 D(44,33,34,39) 174.5108 -DE/DX = 0.0 ! ! D252 D(44,33,34,43) -66.852 -DE/DX = 0.0 ! ! D253 D(45,33,34,35) -64.2715 -DE/DX = 0.0 ! ! D254 D(45,33,34,39) 59.7553 -DE/DX = 0.0 ! ! D255 D(45,33,34,43) 178.3926 -DE/DX = 0.0 ! ! D256 D(33,34,35,36) 62.5795 -DE/DX = 0.0 ! ! D257 D(33,34,35,37) -177.696 -DE/DX = 0.0 ! ! D258 D(33,34,35,38) -57.282 -DE/DX = 0.0 ! ! D259 D(39,34,35,36) -62.6371 -DE/DX = 0.0 ! ! D260 D(39,34,35,37) 57.0873 -DE/DX = 0.0 ! ! D261 D(39,34,35,38) 177.5014 -DE/DX = 0.0 ! ! D262 D(43,34,35,36) 179.8224 -DE/DX = 0.0 ! ! D263 D(43,34,35,37) -60.4532 -DE/DX = 0.0 ! ! D264 D(43,34,35,38) 59.9609 -DE/DX = 0.0 ! ! D265 D(33,34,39,40) 60.4335 -DE/DX = 0.0 ! ! D266 D(33,34,39,41) -179.3386 -DE/DX = 0.0 ! ! D267 D(33,34,39,42) -59.9652 -DE/DX = 0.0 ! ! D268 D(35,34,39,40) -175.5198 -DE/DX = 0.0 ! ! D269 D(35,34,39,41) -55.292 -DE/DX = 0.0 ! ! D270 D(35,34,39,42) 64.0814 -DE/DX = 0.0 ! ! D271 D(43,34,39,40) -58.0489 -DE/DX = 0.0 ! ! D272 D(43,34,39,41) 62.1789 -DE/DX = 0.0 ! ! D273 D(43,34,39,42) -178.4477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.032882 -0.641011 -0.039355 2 6 0 -5.315076 -2.069963 -0.513701 3 6 0 -4.341112 -2.513161 -1.613757 4 6 0 -2.863418 -2.249605 -1.267384 5 6 0 -2.583208 -0.768946 -0.881337 6 6 0 -3.558477 -0.386593 0.283191 7 35 0 -3.183518 -1.662995 1.897433 8 6 0 -3.282622 0.958079 0.971612 9 6 0 -1.809576 1.215051 1.284017 10 6 0 -0.851753 0.883362 0.129295 11 6 0 -1.099522 -0.557503 -0.417267 12 6 0 -0.050584 -0.956030 -1.483966 13 1 0 -0.177701 -2.012821 -1.744663 14 1 0 -0.216062 -0.393802 -2.409931 15 6 0 1.405526 -0.743322 -1.017489 16 1 0 2.087881 -1.006252 -1.837531 17 1 0 1.624421 -1.438189 -0.193328 18 6 0 1.645241 0.695936 -0.530603 19 6 0 0.609475 0.989037 0.586912 20 1 0 0.748852 0.189289 1.333898 21 6 0 1.119304 2.286987 1.242341 22 1 0 0.792390 2.381229 2.283074 23 6 0 2.672170 2.192149 1.119008 24 6 0 2.962818 0.910712 0.277585 25 1 0 2.982398 0.070769 0.987742 26 6 0 4.319946 0.845474 -0.483309 27 6 0 4.811288 2.184485 -1.064213 28 1 0 5.159742 2.858567 -0.271996 29 1 0 5.651879 2.024421 -1.747565 30 1 0 4.033129 2.707815 -1.625640 31 6 0 5.402555 0.212684 0.423633 32 6 0 6.757249 -0.056530 -0.247786 33 6 0 7.724888 -0.821767 0.667198 34 6 0 9.143528 -1.031101 0.100735 35 6 0 10.066699 -1.633483 1.170677 36 1 0 9.712367 -2.625525 1.480532 37 1 0 11.090014 -1.750276 0.794278 38 1 0 10.108015 -1.001179 2.065731 39 6 0 9.149905 -1.900826 -1.165867 40 1 0 8.562015 -1.455381 -1.975498 41 1 0 10.171292 -2.042148 -1.539054 42 1 0 8.732759 -2.895269 -0.957589 43 1 0 9.543600 -0.040747 -0.168156 44 1 0 7.807876 -0.278170 1.620038 45 1 0 7.292132 -1.803104 0.916920 46 1 0 6.588535 -0.622679 -1.174652 47 1 0 7.226704 0.890366 -0.546829 48 1 0 5.556408 0.857283 1.302860 49 1 0 5.014768 -0.740030 0.812322 50 1 0 4.176021 0.154349 -1.329087 51 1 0 3.068504 3.087969 0.632460 52 1 0 3.154457 2.135724 2.100799 53 1 0 0.738465 3.169135 0.712645 54 6 0 1.537433 1.680046 -1.715717 55 1 0 0.558659 1.639090 -2.201818 56 1 0 1.699003 2.718516 -1.410361 57 1 0 2.284779 1.439467 -2.480248 58 1 0 -0.947310 -1.235057 0.434320 59 1 0 -1.026505 1.616332 -0.668346 60 1 0 -1.556992 0.592427 2.151517 61 1 0 -1.691974 2.257436 1.594118 62 1 0 -3.894898 1.034805 1.868162 63 35 0 -4.002909 2.500743 -0.120620 64 6 0 -2.868138 0.096111 -2.146385 65 1 0 -3.927121 0.127270 -2.405808 66 1 0 -2.537256 1.128170 -2.040133 67 1 0 -2.341151 -0.345711 -2.998192 68 1 0 -2.552829 -2.903893 -0.446109 69 1 0 -2.249725 -2.516055 -2.133922 70 1 0 -4.618578 -1.990425 -2.536794 71 1 0 -4.480341 -3.585335 -1.812138 72 1 0 -5.216053 -2.742358 0.349123 73 8 0 -6.667326 -2.068902 -0.976656 74 1 0 -6.905275 -2.986408 -1.181730 75 1 0 -5.343661 0.056605 -0.823947 76 1 0 -5.649996 -0.417825 0.836918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2208682 0.0424339 0.0397173 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89889-482.89674 -61.85948 -61.85825 -56.37880 Alpha occ. eigenvalues -- -56.37811 -56.37513 -56.37504 -56.37445 -56.37438 Alpha occ. eigenvalues -- -19.14223 -10.26819 -10.25516 -10.23434 -10.21509 Alpha occ. eigenvalues -- -10.19104 -10.19069 -10.18890 -10.18744 -10.18674 Alpha occ. eigenvalues -- -10.18518 -10.18431 -10.18426 -10.18353 -10.18072 Alpha occ. eigenvalues -- -10.17917 -10.17864 -10.17783 -10.17720 -10.17646 Alpha occ. eigenvalues -- -10.17480 -10.17479 -10.17453 -10.17405 -10.17102 Alpha occ. eigenvalues -- -10.16926 -10.16914 -10.16865 -8.56807 -8.56771 Alpha occ. eigenvalues -- -6.52113 -6.52006 -6.50906 -6.50888 -6.50872 Alpha occ. eigenvalues -- -6.50848 -2.63677 -2.63572 -2.63346 -2.63332 Alpha occ. eigenvalues -- -2.63268 -2.63248 -2.62370 -2.62369 -2.62345 Alpha occ. eigenvalues -- -2.62344 -1.01555 -0.88211 -0.85612 -0.81632 Alpha occ. eigenvalues -- -0.81424 -0.80432 -0.78489 -0.77041 -0.76253 Alpha occ. eigenvalues -- -0.75455 -0.73496 -0.73014 -0.72089 -0.70278 Alpha occ. eigenvalues -- -0.68061 -0.67798 -0.67734 -0.67458 -0.66352 Alpha occ. eigenvalues -- -0.63525 -0.61633 -0.61012 -0.60744 -0.57675 Alpha occ. eigenvalues -- -0.56795 -0.56163 -0.55328 -0.53555 -0.52473 Alpha occ. eigenvalues -- -0.52110 -0.50286 -0.48385 -0.47674 -0.47436 Alpha occ. eigenvalues -- -0.46902 -0.45854 -0.45299 -0.45147 -0.44672 Alpha occ. eigenvalues -- -0.44519 -0.43569 -0.43341 -0.42867 -0.42697 Alpha occ. eigenvalues -- -0.41868 -0.41302 -0.40756 -0.40416 -0.40239 Alpha occ. eigenvalues -- -0.39554 -0.39141 -0.38631 -0.38328 -0.38197 Alpha occ. eigenvalues -- -0.38152 -0.37893 -0.36896 -0.36659 -0.36428 Alpha occ. eigenvalues -- -0.36063 -0.35888 -0.35599 -0.35146 -0.34851 Alpha occ. eigenvalues -- -0.34389 -0.33698 -0.33386 -0.32995 -0.32882 Alpha occ. eigenvalues -- -0.32454 -0.32133 -0.31908 -0.31506 -0.31375 Alpha occ. eigenvalues -- -0.31114 -0.30980 -0.30809 -0.30195 -0.29645 Alpha occ. eigenvalues -- -0.29424 -0.28317 -0.27995 -0.27550 -0.26943 Alpha occ. eigenvalues -- -0.26702 -0.26524 -0.25690 Alpha virt. eigenvalues -- -0.04324 0.01314 0.07130 0.07236 0.08192 Alpha virt. eigenvalues -- 0.08453 0.08736 0.09591 0.10230 0.10461 Alpha virt. eigenvalues -- 0.10789 0.11415 0.11991 0.12022 0.12799 Alpha virt. eigenvalues -- 0.13076 0.13106 0.13552 0.14075 0.14649 Alpha virt. eigenvalues -- 0.14896 0.15105 0.15334 0.15536 0.15882 Alpha virt. eigenvalues -- 0.15954 0.16234 0.16535 0.16668 0.17061 Alpha virt. eigenvalues -- 0.17138 0.17513 0.17529 0.17876 0.18275 Alpha virt. eigenvalues -- 0.18330 0.18972 0.19014 0.19489 0.19616 Alpha virt. eigenvalues -- 0.20091 0.20592 0.20843 0.21236 0.21376 Alpha virt. eigenvalues -- 0.21721 0.21912 0.22073 0.22332 0.22520 Alpha virt. eigenvalues -- 0.23227 0.23303 0.23555 0.23841 0.24240 Alpha virt. eigenvalues -- 0.24448 0.24760 0.24970 0.25331 0.25740 Alpha virt. eigenvalues -- 0.25984 0.26419 0.26920 0.27128 0.27263 Alpha virt. eigenvalues -- 0.27926 0.28675 0.28908 0.29119 0.29414 Alpha virt. eigenvalues -- 0.30279 0.31189 0.31424 0.32052 0.32636 Alpha virt. eigenvalues -- 0.33338 0.33713 0.35401 0.36045 0.37118 Alpha virt. eigenvalues -- 0.37738 0.41255 0.42578 0.43868 0.44696 Alpha virt. eigenvalues -- 0.45213 0.46586 0.46842 0.48771 0.49393 Alpha virt. eigenvalues -- 0.49787 0.50020 0.50254 0.50463 0.50847 Alpha virt. eigenvalues -- 0.51188 0.51550 0.51993 0.52234 0.52539 Alpha virt. eigenvalues -- 0.52947 0.53693 0.54034 0.55001 0.55476 Alpha virt. eigenvalues -- 0.56675 0.56824 0.57141 0.57744 0.58192 Alpha virt. eigenvalues -- 0.58429 0.58810 0.60526 0.61153 0.61657 Alpha virt. eigenvalues -- 0.62718 0.63799 0.64061 0.64245 0.64707 Alpha virt. eigenvalues -- 0.65072 0.65680 0.66290 0.66501 0.67449 Alpha virt. eigenvalues -- 0.67685 0.68065 0.68506 0.68609 0.69528 Alpha virt. eigenvalues -- 0.69986 0.70597 0.71678 0.72261 0.72556 Alpha virt. eigenvalues -- 0.72888 0.73262 0.73649 0.74091 0.74513 Alpha virt. eigenvalues -- 0.75266 0.75740 0.76884 0.77812 0.78953 Alpha virt. eigenvalues -- 0.79506 0.79745 0.80260 0.81242 0.81676 Alpha virt. eigenvalues -- 0.83221 0.83464 0.83876 0.84433 0.84667 Alpha virt. eigenvalues -- 0.85274 0.85539 0.85970 0.86515 0.86582 Alpha virt. eigenvalues -- 0.86878 0.87478 0.87898 0.88045 0.88444 Alpha virt. eigenvalues -- 0.88667 0.89140 0.89658 0.89819 0.90028 Alpha virt. eigenvalues -- 0.90528 0.90870 0.90956 0.91119 0.91482 Alpha virt. eigenvalues -- 0.91773 0.92138 0.92552 0.92803 0.93036 Alpha virt. eigenvalues -- 0.93185 0.93451 0.94076 0.94684 0.94855 Alpha virt. eigenvalues -- 0.95268 0.95534 0.96159 0.96676 0.97267 Alpha virt. eigenvalues -- 0.97500 0.97812 0.98387 0.98543 0.99055 Alpha virt. eigenvalues -- 0.99558 0.99770 0.99891 1.00494 1.01162 Alpha virt. eigenvalues -- 1.01587 1.01639 1.01890 1.01997 1.03212 Alpha virt. eigenvalues -- 1.03650 1.03727 1.04781 1.05303 1.05530 Alpha virt. eigenvalues -- 1.06631 1.06848 1.08174 1.08765 1.09693 Alpha virt. eigenvalues -- 1.12472 1.13249 1.14485 1.16328 1.17184 Alpha virt. eigenvalues -- 1.19450 1.19772 1.20713 1.22295 1.23130 Alpha virt. eigenvalues -- 1.25577 1.27227 1.27680 1.29850 1.31433 Alpha virt. eigenvalues -- 1.32604 1.33576 1.33885 1.36131 1.36854 Alpha virt. eigenvalues -- 1.38163 1.39327 1.42955 1.44294 1.45734 Alpha virt. eigenvalues -- 1.46645 1.48126 1.50578 1.51407 1.51985 Alpha virt. eigenvalues -- 1.53290 1.54008 1.55730 1.57073 1.58420 Alpha virt. eigenvalues -- 1.59517 1.60307 1.61600 1.62874 1.63118 Alpha virt. eigenvalues -- 1.64542 1.65553 1.65760 1.67030 1.67525 Alpha virt. eigenvalues -- 1.68373 1.69843 1.71109 1.72617 1.73859 Alpha virt. eigenvalues -- 1.73976 1.74723 1.74936 1.76294 1.77851 Alpha virt. eigenvalues -- 1.78002 1.78691 1.79392 1.80440 1.80691 Alpha virt. eigenvalues -- 1.82119 1.82248 1.83610 1.83949 1.84366 Alpha virt. eigenvalues -- 1.85856 1.86840 1.86896 1.88151 1.88389 Alpha virt. eigenvalues -- 1.88908 1.90872 1.91325 1.91399 1.92210 Alpha virt. eigenvalues -- 1.92895 1.93097 1.94329 1.94692 1.95021 Alpha virt. eigenvalues -- 1.96211 1.96882 1.97077 1.97564 1.99029 Alpha virt. eigenvalues -- 1.99386 1.99810 2.00870 2.01334 2.02280 Alpha virt. eigenvalues -- 2.02496 2.02826 2.03155 2.03449 2.04159 Alpha virt. eigenvalues -- 2.04833 2.05548 2.06056 2.07007 2.07955 Alpha virt. eigenvalues -- 2.08631 2.10096 2.10388 2.11339 2.12029 Alpha virt. eigenvalues -- 2.12570 2.12932 2.13679 2.14477 2.14687 Alpha virt. eigenvalues -- 2.16565 2.18075 2.18596 2.19062 2.20240 Alpha virt. eigenvalues -- 2.21808 2.23344 2.23722 2.24542 2.25409 Alpha virt. eigenvalues -- 2.25481 2.26388 2.26783 2.28314 2.29155 Alpha virt. eigenvalues -- 2.29961 2.30883 2.31797 2.32316 2.33663 Alpha virt. eigenvalues -- 2.34955 2.35751 2.36200 2.37197 2.38292 Alpha virt. eigenvalues -- 2.39590 2.39908 2.41275 2.41510 2.43396 Alpha virt. eigenvalues -- 2.44299 2.44870 2.46227 2.47524 2.48715 Alpha virt. eigenvalues -- 2.49238 2.50530 2.51904 2.52370 2.52638 Alpha virt. eigenvalues -- 2.54003 2.55191 2.56004 2.58221 2.60190 Alpha virt. eigenvalues -- 2.61203 2.62740 2.63115 2.64883 2.65715 Alpha virt. eigenvalues -- 2.66800 2.67318 2.68483 2.69460 2.72110 Alpha virt. eigenvalues -- 2.74536 2.75037 2.76801 2.78467 2.79443 Alpha virt. eigenvalues -- 2.80374 2.83111 2.85335 2.87155 2.88365 Alpha virt. eigenvalues -- 2.89937 2.90256 2.91691 2.93912 2.96621 Alpha virt. eigenvalues -- 2.98106 3.07338 3.82834 4.09753 4.12088 Alpha virt. eigenvalues -- 4.15434 4.20825 4.22627 4.24773 4.26573 Alpha virt. eigenvalues -- 4.28565 4.29175 4.30614 4.31586 4.36315 Alpha virt. eigenvalues -- 4.37827 4.40945 4.44575 4.46079 4.48581 Alpha virt. eigenvalues -- 4.54277 4.57208 4.60399 4.61465 4.65655 Alpha virt. eigenvalues -- 4.67727 4.72350 4.76366 4.80041 4.83175 Alpha virt. eigenvalues -- 8.70246 8.76242 74.33520 75.47124 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.290176 2 C 0.138819 3 C -0.298267 4 C -0.293239 5 C 0.086506 6 C 0.021805 7 Br -0.183815 8 C -0.137702 9 C -0.287451 10 C -0.107826 11 C -0.107479 12 C -0.293891 13 H 0.137030 14 H 0.138974 15 C -0.277017 16 H 0.127241 17 H 0.124963 18 C 0.083536 19 C -0.092127 20 H 0.113937 21 C -0.293721 22 H 0.134760 23 C -0.294373 24 C -0.089063 25 H 0.113644 26 C -0.077001 27 C -0.464839 28 H 0.141593 29 H 0.144218 30 H 0.147351 31 C -0.266640 32 C -0.265486 33 C -0.246867 34 C -0.065115 35 C -0.441756 36 H 0.137754 37 H 0.138484 38 H 0.138703 39 C -0.444445 40 H 0.144125 41 H 0.139066 42 H 0.136760 43 H 0.118717 44 H 0.124556 45 H 0.122389 46 H 0.130186 47 H 0.132340 48 H 0.127574 49 H 0.126327 50 H 0.119229 51 H 0.140698 52 H 0.135086 53 H 0.136840 54 C -0.480030 55 H 0.146886 56 H 0.148156 57 H 0.146667 58 H 0.137926 59 H 0.135297 60 H 0.166418 61 H 0.164977 62 H 0.198088 63 Br -0.159809 64 C -0.485014 65 H 0.160972 66 H 0.173601 67 H 0.149155 68 H 0.155441 69 H 0.140332 70 H 0.148430 71 H 0.125725 72 H 0.136939 73 O -0.635108 74 H 0.389312 75 H 0.186388 76 H 0.164338 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060550 2 C 0.275758 3 C -0.024112 4 C 0.002534 5 C 0.086506 6 C 0.021805 7 Br -0.183815 8 C 0.060386 9 C 0.043944 10 C 0.027471 11 C 0.030447 12 C -0.017888 15 C -0.024813 18 C 0.083536 19 C 0.021810 21 C -0.022121 23 C -0.018589 24 C 0.024581 26 C 0.042228 27 C -0.031677 31 C -0.012739 32 C -0.002959 33 C 0.000078 34 C 0.053602 35 C -0.026815 39 C -0.024495 54 C -0.038321 63 Br -0.159809 64 C -0.001287 73 O -0.245796 Electronic spatial extent (au): = 26785.0902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7543 Y= -1.6022 Z= -0.9370 Tot= 2.5540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -225.9428 YY= -211.1061 ZZ= -213.4304 XY= 11.9354 XZ= 2.3528 YZ= 5.0896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1164 YY= 5.7203 ZZ= 3.3960 XY= 11.9354 XZ= 2.3528 YZ= 5.0896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -183.3257 YYY= -22.3953 ZZZ= 51.2305 XYY= -122.4432 XXY= -49.9814 XXZ= 6.6363 XZZ= -91.5447 YZZ= 8.4418 YYZ= 4.6464 XYZ= -18.6968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29321.5463 YYYY= -3505.7733 ZZZZ= -2002.9449 XXXY= 433.9107 XXXZ= -217.1569 YYYX= 156.2072 YYYZ= -76.3159 ZZZX= -138.2441 ZZZY= -86.8956 XXYY= -5138.5292 XXZZ= -5135.7767 YYZZ= -928.4383 XXYZ= 92.6016 YYXZ= 42.6314 ZZXY= -16.0944 N-N= 4.458285019408D+03 E-N=-2.380366343188D+04 KE= 6.232399066371D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C27H46Br2O1\BESSELMAN\18-Jan -2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C27H46OBr2 brom inated cholesterol\\0,1\C,-0.0506104926,0.0871134828,0.0097699477\C,0. 0829092621,-0.1577101863,1.5160154708\C,1.5419552899,-0.0750477557,1.9 845287396\C,2.2750012111,1.1857596384,1.4885232005\C,2.2070857243,1.36 17662656,-0.055598452\C,0.6977892911,1.3317163449,-0.4734418629\Br,-0. 2830779144,2.9014420026,0.5009460404\C,0.3986963262,1.7273900027,-1.92 67647923\C,1.1538018362,2.9639027851,-2.4108607159\C,2.6452839529,2.97 79037934,-2.0419311228\C,2.8552893717,2.7135685981,-0.5180425212\C,4.3 40465807,2.8645384693,-0.1076725631\H,4.4264765476,2.8021036551,0.9830 303901\H,4.9324174044,2.0328279098,-0.5061012585\C,4.9685193225,4.1974 173498,-0.5681984763\H,6.0285389481,4.2141361228,-0.2795992781\H,4.485 0796422,5.0272212647,-0.0318130545\C,4.7975642534,4.4172582226,-2.0809 533489\C,3.2809760836,4.3291047638,-2.3967830368\H,2.799685128,5.07015 18117,-1.7363146327\C,3.1614224731,4.8839834202,-3.829265316\H,2.17024 05989,5.3041463699,-4.0290156422\C,4.2865505606,5.9620285781,-3.915893 1173\C,5.0787366053,5.8706693884,-2.5747575278\H,4.5441165805,6.507379 7815,-1.854345884\C,6.5489751492,6.3839065841,-2.574411451\C,7.3390282 068,6.1118053314,-3.8680849603\H,6.9961379958,6.7558397674,-4.68726810 41\H,8.4050022356,6.3142529258,-3.7201052875\H,7.2500527182,5.07508133 54,-4.2025898698\C,6.5811137465,7.8901483978,-2.2205583395\C,7.9785489 645,8.4986557725,-2.0324859799\C,7.9251039788,9.9508709791,-1.53517042 27\C,9.2883135617,10.6633517144,-1.429004307\C,9.093395647,12.15293945 01,-1.1080403613\H,8.604310669,12.2831168675,-0.1335869647\H,10.053489 543,12.681366448,-1.0696386101\H,8.4681884991,12.646366137,-1.86188561 55\C,10.2168416059,10.0079573371,-0.3950620131\H,10.4379001706,8.96402 95514,-0.6418137627\H,11.1727142898,10.541721081,-0.3327991143\H,9.761 4940938,10.0262735168,0.604253056\H,9.7773409959,10.5937781251,-2.4134 700964\H,7.2826644261,10.5294089884,-2.2155051319\H,7.4287647825,9.982 2382623,-0.552661455\H,8.5439816467,7.8783724886,-1.3228341069\H,8.535 3341523,8.4686453086,-2.9788020884\H,6.0430024508,8.4535707029,-2.9985 113597\H,6.0118677603,8.0396536287,-1.2917271436\H,7.0677546163,5.8584 10678,-1.756835208\H,4.9331352179,5.76584396,-4.7759768881\H,3.8754604 918,6.9666701386,-4.062170631\H,3.3216771612,4.0915438486,-4.570991891 \C,5.6303824439,3.3788792704,-2.8637516471\H,5.3390157981,2.3511247572 ,-2.6296641461\H,5.5336662039,3.4991956519,-3.9472357744\H,6.692875959 9,3.4752507201,-2.6132863949\H,2.3073431609,3.5089830463,0.0059025943\ H,3.1392442707,2.1905588501,-2.6251168483\H,0.6621404365,3.8329610121, -1.955862615\H,1.0243227571,3.0542776884,-3.4932782745\H,-0.6757255642 ,1.8473679451,-2.0524435769\Br,0.7663494193,0.1936181519,-3.1932437425 \C,2.9787170228,0.1638474318,-0.6876037459\H,2.4666047509,-0.788807408 3,-0.546515502\H,3.1430702394,0.279983399,-1.7578461504\H,3.9548414433 ,0.0797587884,-0.1991298589\H,1.8557475075,2.0733115491,1.9738371095\H ,3.3238001548,1.1224273945,1.7959502242\H,2.0561836605,-0.9795884925,1 .6386753351\H,1.5731264603,-0.102848696,3.0829600532\H,-0.5087571457,0 .604985281,2.0400495446\O,-0.4737787709,-1.4526381813,1.7530168171\H,- 0.5000097451,-1.5866844301,2.7131390078\H,0.342150047,-0.7849074653,-0 .5232934436\H,-1.1099027886,0.1624978379,-0.2561503444\\Version=ES64L- G16RevC.01\State=1-A\HF=-6275.2463861\RMSD=4.103e-09\RMSF=7.326e-06\Di pole=0.7208305,0.3864295,0.5836999\Quadrupole=-3.2099462,-4.1688758,7. 378822,-5.1484902,-2.3278389,-7.6373994\PG=C01 [X(C27H46Br2O1)]\\@ The archive entry for this job was punched. LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 12 hours 11 minutes 32.2 seconds. Elapsed time: 0 days 1 hours 1 minutes 9.2 seconds. File lengths (MBytes): RWF= 210 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 19:18:17 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" --------------------------------- C27H46OBr2 brominated cholesterol --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0506104926,0.0871134828,0.0097699477 C,0,0.0829092621,-0.1577101863,1.5160154708 C,0,1.5419552899,-0.0750477557,1.9845287396 C,0,2.2750012111,1.1857596384,1.4885232005 C,0,2.2070857243,1.3617662656,-0.055598452 C,0,0.6977892911,1.3317163449,-0.4734418629 Br,0,-0.2830779144,2.9014420026,0.5009460404 C,0,0.3986963262,1.7273900027,-1.9267647923 C,0,1.1538018362,2.9639027851,-2.4108607159 C,0,2.6452839529,2.9779037934,-2.0419311228 C,0,2.8552893717,2.7135685981,-0.5180425212 C,0,4.340465807,2.8645384693,-0.1076725631 H,0,4.4264765476,2.8021036551,0.9830303901 H,0,4.9324174044,2.0328279098,-0.5061012585 C,0,4.9685193225,4.1974173498,-0.5681984763 H,0,6.0285389481,4.2141361228,-0.2795992781 H,0,4.4850796422,5.0272212647,-0.0318130545 C,0,4.7975642534,4.4172582226,-2.0809533489 C,0,3.2809760836,4.3291047638,-2.3967830368 H,0,2.799685128,5.0701518117,-1.7363146327 C,0,3.1614224731,4.8839834202,-3.829265316 H,0,2.1702405989,5.3041463699,-4.0290156422 C,0,4.2865505606,5.9620285781,-3.9158931173 C,0,5.0787366053,5.8706693884,-2.5747575278 H,0,4.5441165805,6.5073797815,-1.854345884 C,0,6.5489751492,6.3839065841,-2.574411451 C,0,7.3390282068,6.1118053314,-3.8680849603 H,0,6.9961379958,6.7558397674,-4.6872681041 H,0,8.4050022356,6.3142529258,-3.7201052875 H,0,7.2500527182,5.0750813354,-4.2025898698 C,0,6.5811137465,7.8901483978,-2.2205583395 C,0,7.9785489645,8.4986557725,-2.0324859799 C,0,7.9251039788,9.9508709791,-1.5351704227 C,0,9.2883135617,10.6633517144,-1.429004307 C,0,9.093395647,12.1529394501,-1.1080403613 H,0,8.604310669,12.2831168675,-0.1335869647 H,0,10.053489543,12.681366448,-1.0696386101 H,0,8.4681884991,12.646366137,-1.8618856155 C,0,10.2168416059,10.0079573371,-0.3950620131 H,0,10.4379001706,8.9640295514,-0.6418137627 H,0,11.1727142898,10.541721081,-0.3327991143 H,0,9.7614940938,10.0262735168,0.604253056 H,0,9.7773409959,10.5937781251,-2.4134700964 H,0,7.2826644261,10.5294089884,-2.2155051319 H,0,7.4287647825,9.9822382623,-0.552661455 H,0,8.5439816467,7.8783724886,-1.3228341069 H,0,8.5353341523,8.4686453086,-2.9788020884 H,0,6.0430024508,8.4535707029,-2.9985113597 H,0,6.0118677603,8.0396536287,-1.2917271436 H,0,7.0677546163,5.858410678,-1.756835208 H,0,4.9331352179,5.76584396,-4.7759768881 H,0,3.8754604918,6.9666701386,-4.062170631 H,0,3.3216771612,4.0915438486,-4.570991891 C,0,5.6303824439,3.3788792704,-2.8637516471 H,0,5.3390157981,2.3511247572,-2.6296641461 H,0,5.5336662039,3.4991956519,-3.9472357744 H,0,6.6928759599,3.4752507201,-2.6132863949 H,0,2.3073431609,3.5089830463,0.0059025943 H,0,3.1392442707,2.1905588501,-2.6251168483 H,0,0.6621404365,3.8329610121,-1.955862615 H,0,1.0243227571,3.0542776884,-3.4932782745 H,0,-0.6757255642,1.8473679451,-2.0524435769 Br,0,0.7663494193,0.1936181519,-3.1932437425 C,0,2.9787170228,0.1638474318,-0.6876037459 H,0,2.4666047509,-0.7888074083,-0.546515502 H,0,3.1430702394,0.279983399,-1.7578461504 H,0,3.9548414433,0.0797587884,-0.1991298589 H,0,1.8557475075,2.0733115491,1.9738371095 H,0,3.3238001548,1.1224273945,1.7959502242 H,0,2.0561836605,-0.9795884925,1.6386753351 H,0,1.5731264603,-0.102848696,3.0829600532 H,0,-0.5087571457,0.604985281,2.0400495446 O,0,-0.4737787709,-1.4526381813,1.7530168171 H,0,-0.5000097451,-1.5866844301,2.7131390078 H,0,0.342150047,-0.7849074653,-0.5232934436 H,0,-1.1099027886,0.1624978379,-0.2561503444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5306 calculate D2E/DX2 analytically ! ! R3 R(1,75) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,76) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5347 calculate D2E/DX2 analytically ! ! R6 R(2,72) 1.0984 calculate D2E/DX2 analytically ! ! R7 R(2,73) 1.4293 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5405 calculate D2E/DX2 analytically ! ! R9 R(3,70) 1.0965 calculate D2E/DX2 analytically ! ! R10 R(3,71) 1.0992 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5556 calculate D2E/DX2 analytically ! ! R12 R(4,68) 1.095 calculate D2E/DX2 analytically ! ! R13 R(4,69) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5664 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.5689 calculate D2E/DX2 analytically ! ! R16 R(5,64) 1.5588 calculate D2E/DX2 analytically ! ! R17 R(6,7) 2.0918 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.5356 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.5276 calculate D2E/DX2 analytically ! ! R20 R(8,62) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(8,63) 2.0228 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5365 calculate D2E/DX2 analytically ! ! R23 R(9,60) 1.0973 calculate D2E/DX2 analytically ! ! R24 R(9,61) 1.0939 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.5608 calculate D2E/DX2 analytically ! ! R26 R(10,19) 1.5349 calculate D2E/DX2 analytically ! ! R27 R(10,59) 1.0973 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5482 calculate D2E/DX2 analytically ! ! R29 R(11,58) 1.0988 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0959 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0959 calculate D2E/DX2 analytically ! ! R32 R(12,15) 1.5437 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.0987 calculate D2E/DX2 analytically ! ! R34 R(15,17) 1.1 calculate D2E/DX2 analytically ! ! R35 R(15,18) 1.5382 calculate D2E/DX2 analytically ! ! R36 R(18,19) 1.5516 calculate D2E/DX2 analytically ! ! R37 R(18,24) 1.5605 calculate D2E/DX2 analytically ! ! R38 R(18,54) 1.5442 calculate D2E/DX2 analytically ! ! R39 R(19,20) 1.1032 calculate D2E/DX2 analytically ! ! R40 R(19,21) 1.5408 calculate D2E/DX2 analytically ! ! R41 R(21,22) 1.0949 calculate D2E/DX2 analytically ! ! R42 R(21,23) 1.5606 calculate D2E/DX2 analytically ! ! R43 R(21,53) 1.0972 calculate D2E/DX2 analytically ! ! R44 R(23,24) 1.5603 calculate D2E/DX2 analytically ! ! R45 R(23,51) 1.0938 calculate D2E/DX2 analytically ! ! R46 R(23,52) 1.0953 calculate D2E/DX2 analytically ! ! R47 R(24,25) 1.1001 calculate D2E/DX2 analytically ! ! R48 R(24,26) 1.5572 calculate D2E/DX2 analytically ! ! R49 R(26,27) 1.5401 calculate D2E/DX2 analytically ! ! R50 R(26,31) 1.5476 calculate D2E/DX2 analytically ! ! R51 R(26,50) 1.1017 calculate D2E/DX2 analytically ! ! R52 R(27,28) 1.097 calculate D2E/DX2 analytically ! ! R53 R(27,29) 1.0951 calculate D2E/DX2 analytically ! ! R54 R(27,30) 1.093 calculate D2E/DX2 analytically ! ! R55 R(31,32) 1.5357 calculate D2E/DX2 analytically ! ! R56 R(31,48) 1.101 calculate D2E/DX2 analytically ! ! R57 R(31,49) 1.0996 calculate D2E/DX2 analytically ! ! R58 R(32,33) 1.5359 calculate D2E/DX2 analytically ! ! R59 R(32,46) 1.0991 calculate D2E/DX2 analytically ! ! R60 R(32,47) 1.0984 calculate D2E/DX2 analytically ! ! R61 R(33,34) 1.5418 calculate D2E/DX2 analytically ! ! R62 R(33,44) 1.1001 calculate D2E/DX2 analytically ! ! R63 R(33,45) 1.1012 calculate D2E/DX2 analytically ! ! R64 R(34,35) 1.5362 calculate D2E/DX2 analytically ! ! R65 R(34,39) 1.5365 calculate D2E/DX2 analytically ! ! R66 R(34,43) 1.1014 calculate D2E/DX2 analytically ! ! R67 R(35,36) 1.098 calculate D2E/DX2 analytically ! ! R68 R(35,37) 1.0966 calculate D2E/DX2 analytically ! ! R69 R(35,38) 1.0966 calculate D2E/DX2 analytically ! ! R70 R(39,40) 1.0952 calculate D2E/DX2 analytically ! ! R71 R(39,41) 1.0966 calculate D2E/DX2 analytically ! ! R72 R(39,42) 1.0983 calculate D2E/DX2 analytically ! ! R73 R(54,55) 1.0936 calculate D2E/DX2 analytically ! ! R74 R(54,56) 1.0944 calculate D2E/DX2 analytically ! ! R75 R(54,57) 1.0959 calculate D2E/DX2 analytically ! ! R76 R(64,65) 1.0907 calculate D2E/DX2 analytically ! ! R77 R(64,66) 1.089 calculate D2E/DX2 analytically ! ! R78 R(64,67) 1.0948 calculate D2E/DX2 analytically ! ! R79 R(73,74) 0.9698 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.4392 calculate D2E/DX2 analytically ! ! A2 A(2,1,75) 108.6729 calculate D2E/DX2 analytically ! ! A3 A(2,1,76) 109.5232 calculate D2E/DX2 analytically ! ! A4 A(6,1,75) 108.5737 calculate D2E/DX2 analytically ! ! A5 A(6,1,76) 109.9042 calculate D2E/DX2 analytically ! ! A6 A(75,1,76) 106.4797 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9902 calculate D2E/DX2 analytically ! ! A8 A(1,2,72) 108.1316 calculate D2E/DX2 analytically ! ! A9 A(1,2,73) 105.8961 calculate D2E/DX2 analytically ! ! A10 A(3,2,72) 109.2133 calculate D2E/DX2 analytically ! ! A11 A(3,2,73) 111.6214 calculate D2E/DX2 analytically ! ! A12 A(72,2,73) 109.8887 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.466 calculate D2E/DX2 analytically ! ! A14 A(2,3,70) 107.7672 calculate D2E/DX2 analytically ! ! A15 A(2,3,71) 109.3093 calculate D2E/DX2 analytically ! ! A16 A(4,3,70) 110.5156 calculate D2E/DX2 analytically ! ! A17 A(4,3,71) 109.2056 calculate D2E/DX2 analytically ! ! A18 A(70,3,71) 106.3219 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.044 calculate D2E/DX2 analytically ! ! A20 A(3,4,68) 109.7852 calculate D2E/DX2 analytically ! ! A21 A(3,4,69) 108.5491 calculate D2E/DX2 analytically ! ! A22 A(5,4,68) 109.3604 calculate D2E/DX2 analytically ! ! A23 A(5,4,69) 109.0938 calculate D2E/DX2 analytically ! ! A24 A(68,4,69) 106.812 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 107.7395 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 111.8412 calculate D2E/DX2 analytically ! ! A27 A(4,5,64) 107.091 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 109.634 calculate D2E/DX2 analytically ! ! A29 A(6,5,64) 110.7373 calculate D2E/DX2 analytically ! ! A30 A(11,5,64) 109.7627 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.737 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 103.5251 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 114.398 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.2506 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 115.7976 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 98.9843 calculate D2E/DX2 analytically ! ! A37 A(6,8,9) 114.3436 calculate D2E/DX2 analytically ! ! A38 A(6,8,62) 109.2662 calculate D2E/DX2 analytically ! ! A39 A(6,8,63) 111.2095 calculate D2E/DX2 analytically ! ! A40 A(9,8,62) 111.2323 calculate D2E/DX2 analytically ! ! A41 A(9,8,63) 108.9966 calculate D2E/DX2 analytically ! ! A42 A(62,8,63) 100.9944 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 114.275 calculate D2E/DX2 analytically ! ! A44 A(8,9,60) 106.7505 calculate D2E/DX2 analytically ! ! A45 A(8,9,61) 108.781 calculate D2E/DX2 analytically ! ! A46 A(10,9,60) 109.1574 calculate D2E/DX2 analytically ! ! A47 A(10,9,61) 110.594 calculate D2E/DX2 analytically ! ! A48 A(60,9,61) 106.9685 calculate D2E/DX2 analytically ! ! A49 A(9,10,11) 111.3146 calculate D2E/DX2 analytically ! ! A50 A(9,10,19) 110.7657 calculate D2E/DX2 analytically ! ! A51 A(9,10,59) 107.6275 calculate D2E/DX2 analytically ! ! A52 A(11,10,19) 108.6078 calculate D2E/DX2 analytically ! ! A53 A(11,10,59) 109.683 calculate D2E/DX2 analytically ! ! A54 A(19,10,59) 108.8059 calculate D2E/DX2 analytically ! ! A55 A(5,11,10) 112.217 calculate D2E/DX2 analytically ! ! A56 A(5,11,12) 113.7178 calculate D2E/DX2 analytically ! ! A57 A(5,11,58) 106.0893 calculate D2E/DX2 analytically ! ! A58 A(10,11,12) 111.7984 calculate D2E/DX2 analytically ! ! A59 A(10,11,58) 106.0124 calculate D2E/DX2 analytically ! ! A60 A(12,11,58) 106.3429 calculate D2E/DX2 analytically ! ! A61 A(11,12,13) 109.4842 calculate D2E/DX2 analytically ! ! A62 A(11,12,14) 110.353 calculate D2E/DX2 analytically ! ! A63 A(11,12,15) 113.2909 calculate D2E/DX2 analytically ! ! A64 A(13,12,14) 106.0352 calculate D2E/DX2 analytically ! ! A65 A(13,12,15) 108.3109 calculate D2E/DX2 analytically ! ! A66 A(14,12,15) 109.0911 calculate D2E/DX2 analytically ! ! A67 A(12,15,16) 109.1042 calculate D2E/DX2 analytically ! ! A68 A(12,15,17) 109.0905 calculate D2E/DX2 analytically ! ! A69 A(12,15,18) 111.8128 calculate D2E/DX2 analytically ! ! A70 A(16,15,17) 106.5257 calculate D2E/DX2 analytically ! ! A71 A(16,15,18) 111.3077 calculate D2E/DX2 analytically ! ! A72 A(17,15,18) 108.8386 calculate D2E/DX2 analytically ! ! A73 A(15,18,19) 107.4993 calculate D2E/DX2 analytically ! ! A74 A(15,18,24) 115.1055 calculate D2E/DX2 analytically ! ! A75 A(15,18,54) 110.0293 calculate D2E/DX2 analytically ! ! A76 A(19,18,24) 99.4746 calculate D2E/DX2 analytically ! ! A77 A(19,18,54) 112.6903 calculate D2E/DX2 analytically ! ! A78 A(24,18,54) 111.6349 calculate D2E/DX2 analytically ! ! A79 A(10,19,18) 114.0651 calculate D2E/DX2 analytically ! ! A80 A(10,19,20) 105.7983 calculate D2E/DX2 analytically ! ! A81 A(10,19,21) 119.9886 calculate D2E/DX2 analytically ! ! A82 A(18,19,20) 105.4499 calculate D2E/DX2 analytically ! ! A83 A(18,19,21) 104.1588 calculate D2E/DX2 analytically ! ! A84 A(20,19,21) 106.3103 calculate D2E/DX2 analytically ! ! A85 A(19,21,22) 112.2116 calculate D2E/DX2 analytically ! ! A86 A(19,21,23) 104.1477 calculate D2E/DX2 analytically ! ! A87 A(19,21,53) 110.92 calculate D2E/DX2 analytically ! ! A88 A(22,21,23) 112.1745 calculate D2E/DX2 analytically ! ! A89 A(22,21,53) 106.6213 calculate D2E/DX2 analytically ! ! A90 A(23,21,53) 110.8599 calculate D2E/DX2 analytically ! ! A91 A(21,23,24) 106.1333 calculate D2E/DX2 analytically ! ! A92 A(21,23,51) 110.239 calculate D2E/DX2 analytically ! ! A93 A(21,23,52) 111.7416 calculate D2E/DX2 analytically ! ! A94 A(24,23,51) 111.4236 calculate D2E/DX2 analytically ! ! A95 A(24,23,52) 111.0419 calculate D2E/DX2 analytically ! ! A96 A(51,23,52) 106.3424 calculate D2E/DX2 analytically ! ! A97 A(18,24,23) 103.5939 calculate D2E/DX2 analytically ! ! A98 A(18,24,25) 104.1383 calculate D2E/DX2 analytically ! ! A99 A(18,24,26) 118.4891 calculate D2E/DX2 analytically ! ! A100 A(23,24,25) 106.3947 calculate D2E/DX2 analytically ! ! A101 A(23,24,26) 117.4025 calculate D2E/DX2 analytically ! ! A102 A(25,24,26) 105.5408 calculate D2E/DX2 analytically ! ! A103 A(24,26,27) 115.2088 calculate D2E/DX2 analytically ! ! A104 A(24,26,31) 109.9033 calculate D2E/DX2 analytically ! ! A105 A(24,26,50) 106.711 calculate D2E/DX2 analytically ! ! A106 A(27,26,31) 110.6939 calculate D2E/DX2 analytically ! ! A107 A(27,26,50) 107.3098 calculate D2E/DX2 analytically ! ! A108 A(31,26,50) 106.5462 calculate D2E/DX2 analytically ! ! A109 A(26,27,28) 111.2968 calculate D2E/DX2 analytically ! ! A110 A(26,27,29) 110.6826 calculate D2E/DX2 analytically ! ! A111 A(26,27,30) 112.514 calculate D2E/DX2 analytically ! ! A112 A(28,27,29) 107.2558 calculate D2E/DX2 analytically ! ! A113 A(28,27,30) 107.6308 calculate D2E/DX2 analytically ! ! A114 A(29,27,30) 107.2149 calculate D2E/DX2 analytically ! ! A115 A(26,31,32) 115.6293 calculate D2E/DX2 analytically ! ! A116 A(26,31,48) 109.0476 calculate D2E/DX2 analytically ! ! A117 A(26,31,49) 108.3439 calculate D2E/DX2 analytically ! ! A118 A(32,31,48) 109.1776 calculate D2E/DX2 analytically ! ! A119 A(32,31,49) 108.2852 calculate D2E/DX2 analytically ! ! A120 A(48,31,49) 105.9178 calculate D2E/DX2 analytically ! ! A121 A(31,32,33) 112.4963 calculate D2E/DX2 analytically ! ! A122 A(31,32,46) 108.879 calculate D2E/DX2 analytically ! ! A123 A(31,32,47) 110.1776 calculate D2E/DX2 analytically ! ! A124 A(33,32,46) 110.0249 calculate D2E/DX2 analytically ! ! A125 A(33,32,47) 108.8102 calculate D2E/DX2 analytically ! ! A126 A(46,32,47) 106.2645 calculate D2E/DX2 analytically ! ! A127 A(32,33,34) 115.3687 calculate D2E/DX2 analytically ! ! A128 A(32,33,44) 108.4998 calculate D2E/DX2 analytically ! ! A129 A(32,33,45) 109.3599 calculate D2E/DX2 analytically ! ! A130 A(34,33,44) 108.4143 calculate D2E/DX2 analytically ! ! A131 A(34,33,45) 108.8995 calculate D2E/DX2 analytically ! ! A132 A(44,33,45) 105.8767 calculate D2E/DX2 analytically ! ! A133 A(33,34,35) 110.5047 calculate D2E/DX2 analytically ! ! A134 A(33,34,39) 112.553 calculate D2E/DX2 analytically ! ! A135 A(33,34,43) 107.567 calculate D2E/DX2 analytically ! ! A136 A(35,34,39) 110.4688 calculate D2E/DX2 analytically ! ! A137 A(35,34,43) 107.718 calculate D2E/DX2 analytically ! ! A138 A(39,34,43) 107.831 calculate D2E/DX2 analytically ! ! A139 A(34,35,36) 110.9093 calculate D2E/DX2 analytically ! ! A140 A(34,35,37) 111.3148 calculate D2E/DX2 analytically ! ! A141 A(34,35,38) 111.4079 calculate D2E/DX2 analytically ! ! A142 A(36,35,37) 107.5638 calculate D2E/DX2 analytically ! ! A143 A(36,35,38) 107.6234 calculate D2E/DX2 analytically ! ! A144 A(37,35,38) 107.8425 calculate D2E/DX2 analytically ! ! A145 A(34,39,40) 112.1444 calculate D2E/DX2 analytically ! ! A146 A(34,39,41) 110.9384 calculate D2E/DX2 analytically ! ! A147 A(34,39,42) 110.7699 calculate D2E/DX2 analytically ! ! A148 A(40,39,41) 107.5061 calculate D2E/DX2 analytically ! ! A149 A(40,39,42) 107.7318 calculate D2E/DX2 analytically ! ! A150 A(41,39,42) 107.5544 calculate D2E/DX2 analytically ! ! A151 A(18,54,55) 112.318 calculate D2E/DX2 analytically ! ! A152 A(18,54,56) 112.3505 calculate D2E/DX2 analytically ! ! A153 A(18,54,57) 110.3589 calculate D2E/DX2 analytically ! ! A154 A(55,54,56) 106.9587 calculate D2E/DX2 analytically ! ! A155 A(55,54,57) 106.98 calculate D2E/DX2 analytically ! ! A156 A(56,54,57) 107.5948 calculate D2E/DX2 analytically ! ! A157 A(5,64,65) 112.7269 calculate D2E/DX2 analytically ! ! A158 A(5,64,66) 113.0301 calculate D2E/DX2 analytically ! ! A159 A(5,64,67) 108.6324 calculate D2E/DX2 analytically ! ! A160 A(65,64,66) 106.9253 calculate D2E/DX2 analytically ! ! A161 A(65,64,67) 107.0873 calculate D2E/DX2 analytically ! ! A162 A(66,64,67) 108.1878 calculate D2E/DX2 analytically ! ! A163 A(2,73,74) 107.4531 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -48.7217 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,72) 71.6554 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,73) -170.6047 calculate D2E/DX2 analytically ! ! D4 D(75,1,2,3) 72.141 calculate D2E/DX2 analytically ! ! D5 D(75,1,2,72) -167.4819 calculate D2E/DX2 analytically ! ! D6 D(75,1,2,73) -49.742 calculate D2E/DX2 analytically ! ! D7 D(76,1,2,3) -171.9124 calculate D2E/DX2 analytically ! ! D8 D(76,1,2,72) -51.5353 calculate D2E/DX2 analytically ! ! D9 D(76,1,2,73) 66.2046 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 53.1791 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -64.0564 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -170.6436 calculate D2E/DX2 analytically ! ! D13 D(75,1,6,5) -67.7394 calculate D2E/DX2 analytically ! ! D14 D(75,1,6,7) 175.0251 calculate D2E/DX2 analytically ! ! D15 D(75,1,6,8) 68.4379 calculate D2E/DX2 analytically ! ! D16 D(76,1,6,5) 176.1604 calculate D2E/DX2 analytically ! ! D17 D(76,1,6,7) 58.9248 calculate D2E/DX2 analytically ! ! D18 D(76,1,6,8) -47.6623 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 49.2649 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,70) -73.4391 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,71) 171.412 calculate D2E/DX2 analytically ! ! D22 D(72,2,3,4) -70.4806 calculate D2E/DX2 analytically ! ! D23 D(72,2,3,70) 166.8154 calculate D2E/DX2 analytically ! ! D24 D(72,2,3,71) 51.6665 calculate D2E/DX2 analytically ! ! D25 D(73,2,3,4) 167.8068 calculate D2E/DX2 analytically ! ! D26 D(73,2,3,70) 45.1029 calculate D2E/DX2 analytically ! ! D27 D(73,2,3,71) -70.046 calculate D2E/DX2 analytically ! ! D28 D(1,2,73,74) -173.2238 calculate D2E/DX2 analytically ! ! D29 D(3,2,73,74) 64.657 calculate D2E/DX2 analytically ! ! D30 D(72,2,73,74) -56.6644 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) -54.1532 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,68) 68.2504 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,69) -175.3309 calculate D2E/DX2 analytically ! ! D34 D(70,3,4,5) 67.0203 calculate D2E/DX2 analytically ! ! D35 D(70,3,4,68) -170.5761 calculate D2E/DX2 analytically ! ! D36 D(70,3,4,69) -54.1574 calculate D2E/DX2 analytically ! ! D37 D(71,3,4,5) -176.3579 calculate D2E/DX2 analytically ! ! D38 D(71,3,4,68) -53.9543 calculate D2E/DX2 analytically ! ! D39 D(71,3,4,69) 62.4644 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 54.6087 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) 175.1584 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,64) -64.5543 calculate D2E/DX2 analytically ! ! D43 D(68,4,5,6) -68.0318 calculate D2E/DX2 analytically ! ! D44 D(68,4,5,11) 52.5179 calculate D2E/DX2 analytically ! ! D45 D(68,4,5,64) 172.8052 calculate D2E/DX2 analytically ! ! D46 D(69,4,5,6) 175.4777 calculate D2E/DX2 analytically ! ! D47 D(69,4,5,11) -63.9726 calculate D2E/DX2 analytically ! ! D48 D(69,4,5,64) 56.3148 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) -54.4691 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) 59.9889 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,8) 169.9898 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) -176.3967 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,7) -61.9386 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,8) 48.0623 calculate D2E/DX2 analytically ! ! D55 D(64,5,6,1) 62.3423 calculate D2E/DX2 analytically ! ! D56 D(64,5,6,7) 176.8003 calculate D2E/DX2 analytically ! ! D57 D(64,5,6,8) -73.1988 calculate D2E/DX2 analytically ! ! D58 D(4,5,11,10) -173.327 calculate D2E/DX2 analytically ! ! D59 D(4,5,11,12) 58.5341 calculate D2E/DX2 analytically ! ! D60 D(4,5,11,58) -57.9913 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,10) -53.8875 calculate D2E/DX2 analytically ! ! D62 D(6,5,11,12) 177.9736 calculate D2E/DX2 analytically ! ! D63 D(6,5,11,58) 61.4482 calculate D2E/DX2 analytically ! ! D64 D(64,5,11,10) 67.9591 calculate D2E/DX2 analytically ! ! D65 D(64,5,11,12) -60.1798 calculate D2E/DX2 analytically ! ! D66 D(64,5,11,58) -176.7052 calculate D2E/DX2 analytically ! ! D67 D(4,5,64,65) 68.6995 calculate D2E/DX2 analytically ! ! D68 D(4,5,64,66) -169.8997 calculate D2E/DX2 analytically ! ! D69 D(4,5,64,67) -49.8169 calculate D2E/DX2 analytically ! ! D70 D(6,5,64,65) -48.511 calculate D2E/DX2 analytically ! ! D71 D(6,5,64,66) 72.8898 calculate D2E/DX2 analytically ! ! D72 D(6,5,64,67) -167.0273 calculate D2E/DX2 analytically ! ! D73 D(11,5,64,65) -169.6961 calculate D2E/DX2 analytically ! ! D74 D(11,5,64,66) -48.2953 calculate D2E/DX2 analytically ! ! D75 D(11,5,64,67) 71.7876 calculate D2E/DX2 analytically ! ! D76 D(1,6,8,9) -179.5883 calculate D2E/DX2 analytically ! ! D77 D(1,6,8,62) 55.0164 calculate D2E/DX2 analytically ! ! D78 D(1,6,8,63) -55.6147 calculate D2E/DX2 analytically ! ! D79 D(5,6,8,9) -44.3384 calculate D2E/DX2 analytically ! ! D80 D(5,6,8,62) -169.7337 calculate D2E/DX2 analytically ! ! D81 D(5,6,8,63) 79.6353 calculate D2E/DX2 analytically ! ! D82 D(7,6,8,9) 71.0393 calculate D2E/DX2 analytically ! ! D83 D(7,6,8,62) -54.356 calculate D2E/DX2 analytically ! ! D84 D(7,6,8,63) -164.9871 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,10) 45.3748 calculate D2E/DX2 analytically ! ! D86 D(6,8,9,60) -75.4013 calculate D2E/DX2 analytically ! ! D87 D(6,8,9,61) 169.4944 calculate D2E/DX2 analytically ! ! D88 D(62,8,9,10) 169.7294 calculate D2E/DX2 analytically ! ! D89 D(62,8,9,60) 48.9533 calculate D2E/DX2 analytically ! ! D90 D(62,8,9,61) -66.151 calculate D2E/DX2 analytically ! ! D91 D(63,8,9,10) -79.7747 calculate D2E/DX2 analytically ! ! D92 D(63,8,9,60) 159.4492 calculate D2E/DX2 analytically ! ! D93 D(63,8,9,61) 44.345 calculate D2E/DX2 analytically ! ! D94 D(8,9,10,11) -51.4346 calculate D2E/DX2 analytically ! ! D95 D(8,9,10,19) -172.3827 calculate D2E/DX2 analytically ! ! D96 D(8,9,10,59) 68.7863 calculate D2E/DX2 analytically ! ! D97 D(60,9,10,11) 67.9961 calculate D2E/DX2 analytically ! ! D98 D(60,9,10,19) -52.9519 calculate D2E/DX2 analytically ! ! D99 D(60,9,10,59) -171.7829 calculate D2E/DX2 analytically ! ! D100 D(61,9,10,11) -174.579 calculate D2E/DX2 analytically ! ! D101 D(61,9,10,19) 64.473 calculate D2E/DX2 analytically ! ! D102 D(61,9,10,59) -54.3581 calculate D2E/DX2 analytically ! ! D103 D(9,10,11,5) 56.5347 calculate D2E/DX2 analytically ! ! D104 D(9,10,11,12) -174.3192 calculate D2E/DX2 analytically ! ! D105 D(9,10,11,58) -58.8477 calculate D2E/DX2 analytically ! ! D106 D(19,10,11,5) 178.739 calculate D2E/DX2 analytically ! ! D107 D(19,10,11,12) -52.1149 calculate D2E/DX2 analytically ! ! D108 D(19,10,11,58) 63.3566 calculate D2E/DX2 analytically ! ! D109 D(59,10,11,5) -62.4651 calculate D2E/DX2 analytically ! ! D110 D(59,10,11,12) 66.681 calculate D2E/DX2 analytically ! ! D111 D(59,10,11,58) -177.8475 calculate D2E/DX2 analytically ! ! D112 D(9,10,19,18) -178.8529 calculate D2E/DX2 analytically ! ! D113 D(9,10,19,20) 65.7071 calculate D2E/DX2 analytically ! ! D114 D(9,10,19,21) -54.3099 calculate D2E/DX2 analytically ! ! D115 D(11,10,19,18) 58.6097 calculate D2E/DX2 analytically ! ! D116 D(11,10,19,20) -56.8303 calculate D2E/DX2 analytically ! ! D117 D(11,10,19,21) -176.8473 calculate D2E/DX2 analytically ! ! D118 D(59,10,19,18) -60.737 calculate D2E/DX2 analytically ! ! D119 D(59,10,19,20) -176.177 calculate D2E/DX2 analytically ! ! D120 D(59,10,19,21) 63.806 calculate D2E/DX2 analytically ! ! D121 D(5,11,12,13) -59.0261 calculate D2E/DX2 analytically ! ! D122 D(5,11,12,14) 57.3185 calculate D2E/DX2 analytically ! ! D123 D(5,11,12,15) 179.9676 calculate D2E/DX2 analytically ! ! D124 D(10,11,12,13) 172.6204 calculate D2E/DX2 analytically ! ! D125 D(10,11,12,14) -71.035 calculate D2E/DX2 analytically ! ! D126 D(10,11,12,15) 51.6141 calculate D2E/DX2 analytically ! ! D127 D(58,11,12,13) 57.351 calculate D2E/DX2 analytically ! ! D128 D(58,11,12,14) 173.6957 calculate D2E/DX2 analytically ! ! D129 D(58,11,12,15) -63.6553 calculate D2E/DX2 analytically ! ! D130 D(11,12,15,16) -177.6407 calculate D2E/DX2 analytically ! ! D131 D(11,12,15,17) 66.3563 calculate D2E/DX2 analytically ! ! D132 D(11,12,15,18) -54.0789 calculate D2E/DX2 analytically ! ! D133 D(13,12,15,16) 60.6933 calculate D2E/DX2 analytically ! ! D134 D(13,12,15,17) -55.3097 calculate D2E/DX2 analytically ! ! D135 D(13,12,15,18) -175.7449 calculate D2E/DX2 analytically ! ! D136 D(14,12,15,16) -54.2949 calculate D2E/DX2 analytically ! ! D137 D(14,12,15,17) -170.2979 calculate D2E/DX2 analytically ! ! D138 D(14,12,15,18) 69.2669 calculate D2E/DX2 analytically ! ! D139 D(12,15,18,19) 55.798 calculate D2E/DX2 analytically ! ! D140 D(12,15,18,24) 165.5734 calculate D2E/DX2 analytically ! ! D141 D(12,15,18,54) -67.257 calculate D2E/DX2 analytically ! ! D142 D(16,15,18,19) 178.1078 calculate D2E/DX2 analytically ! ! D143 D(16,15,18,24) -72.1168 calculate D2E/DX2 analytically ! ! D144 D(16,15,18,54) 55.0529 calculate D2E/DX2 analytically ! ! D145 D(17,15,18,19) -64.7841 calculate D2E/DX2 analytically ! ! D146 D(17,15,18,24) 44.9912 calculate D2E/DX2 analytically ! ! D147 D(17,15,18,54) 172.1609 calculate D2E/DX2 analytically ! ! D148 D(15,18,19,10) -60.427 calculate D2E/DX2 analytically ! ! D149 D(15,18,19,20) 55.217 calculate D2E/DX2 analytically ! ! D150 D(15,18,19,21) 166.9462 calculate D2E/DX2 analytically ! ! D151 D(24,18,19,10) 179.3316 calculate D2E/DX2 analytically ! ! D152 D(24,18,19,20) -65.0245 calculate D2E/DX2 analytically ! ! D153 D(24,18,19,21) 46.7047 calculate D2E/DX2 analytically ! ! D154 D(54,18,19,10) 60.9771 calculate D2E/DX2 analytically ! ! D155 D(54,18,19,20) 176.621 calculate D2E/DX2 analytically ! ! D156 D(54,18,19,21) -71.6497 calculate D2E/DX2 analytically ! ! D157 D(15,18,24,23) -157.0351 calculate D2E/DX2 analytically ! ! D158 D(15,18,24,25) -45.9122 calculate D2E/DX2 analytically ! ! D159 D(15,18,24,26) 70.8998 calculate D2E/DX2 analytically ! ! D160 D(19,18,24,23) -42.525 calculate D2E/DX2 analytically ! ! D161 D(19,18,24,25) 68.5978 calculate D2E/DX2 analytically ! ! D162 D(19,18,24,26) -174.5901 calculate D2E/DX2 analytically ! ! D163 D(54,18,24,23) 76.6131 calculate D2E/DX2 analytically ! ! D164 D(54,18,24,25) -172.264 calculate D2E/DX2 analytically ! ! D165 D(54,18,24,26) -55.452 calculate D2E/DX2 analytically ! ! D166 D(15,18,54,55) 59.1811 calculate D2E/DX2 analytically ! ! D167 D(15,18,54,56) 179.8244 calculate D2E/DX2 analytically ! ! D168 D(15,18,54,57) -60.097 calculate D2E/DX2 analytically ! ! D169 D(19,18,54,55) -60.7741 calculate D2E/DX2 analytically ! ! D170 D(19,18,54,56) 59.8693 calculate D2E/DX2 analytically ! ! D171 D(19,18,54,57) 179.9479 calculate D2E/DX2 analytically ! ! D172 D(24,18,54,55) -171.7379 calculate D2E/DX2 analytically ! ! D173 D(24,18,54,56) -51.0946 calculate D2E/DX2 analytically ! ! D174 D(24,18,54,57) 68.984 calculate D2E/DX2 analytically ! ! D175 D(10,19,21,22) 76.7431 calculate D2E/DX2 analytically ! ! D176 D(10,19,21,23) -161.699 calculate D2E/DX2 analytically ! ! D177 D(10,19,21,53) -42.3916 calculate D2E/DX2 analytically ! ! D178 D(18,19,21,22) -154.1228 calculate D2E/DX2 analytically ! ! D179 D(18,19,21,23) -32.565 calculate D2E/DX2 analytically ! ! D180 D(18,19,21,53) 86.7425 calculate D2E/DX2 analytically ! ! D181 D(20,19,21,22) -43.0176 calculate D2E/DX2 analytically ! ! D182 D(20,19,21,23) 78.5403 calculate D2E/DX2 analytically ! ! D183 D(20,19,21,53) -162.1523 calculate D2E/DX2 analytically ! ! D184 D(19,21,23,24) 5.3083 calculate D2E/DX2 analytically ! ! D185 D(19,21,23,51) 126.0993 calculate D2E/DX2 analytically ! ! D186 D(19,21,23,52) -115.8732 calculate D2E/DX2 analytically ! ! D187 D(22,21,23,24) 126.8908 calculate D2E/DX2 analytically ! ! D188 D(22,21,23,51) -112.3182 calculate D2E/DX2 analytically ! ! D189 D(22,21,23,52) 5.7093 calculate D2E/DX2 analytically ! ! D190 D(53,21,23,24) -114.0399 calculate D2E/DX2 analytically ! ! D191 D(53,21,23,51) 6.7511 calculate D2E/DX2 analytically ! ! D192 D(53,21,23,52) 124.7786 calculate D2E/DX2 analytically ! ! D193 D(21,23,24,18) 23.5226 calculate D2E/DX2 analytically ! ! D194 D(21,23,24,25) -85.9344 calculate D2E/DX2 analytically ! ! D195 D(21,23,24,26) 156.2194 calculate D2E/DX2 analytically ! ! D196 D(51,23,24,18) -96.5004 calculate D2E/DX2 analytically ! ! D197 D(51,23,24,25) 154.0426 calculate D2E/DX2 analytically ! ! D198 D(51,23,24,26) 36.1964 calculate D2E/DX2 analytically ! ! D199 D(52,23,24,18) 145.1531 calculate D2E/DX2 analytically ! ! D200 D(52,23,24,25) 35.6961 calculate D2E/DX2 analytically ! ! D201 D(52,23,24,26) -82.1501 calculate D2E/DX2 analytically ! ! D202 D(18,24,26,27) 89.3171 calculate D2E/DX2 analytically ! ! D203 D(18,24,26,31) -144.8215 calculate D2E/DX2 analytically ! ! D204 D(18,24,26,50) -29.675 calculate D2E/DX2 analytically ! ! D205 D(23,24,26,27) -36.3139 calculate D2E/DX2 analytically ! ! D206 D(23,24,26,31) 89.5474 calculate D2E/DX2 analytically ! ! D207 D(23,24,26,50) -155.3061 calculate D2E/DX2 analytically ! ! D208 D(25,24,26,27) -154.6181 calculate D2E/DX2 analytically ! ! D209 D(25,24,26,31) -28.7568 calculate D2E/DX2 analytically ! ! D210 D(25,24,26,50) 86.3897 calculate D2E/DX2 analytically ! ! D211 D(24,26,27,28) 72.2871 calculate D2E/DX2 analytically ! ! D212 D(24,26,27,29) -168.5379 calculate D2E/DX2 analytically ! ! D213 D(24,26,27,30) -48.6089 calculate D2E/DX2 analytically ! ! D214 D(31,26,27,28) -53.1666 calculate D2E/DX2 analytically ! ! D215 D(31,26,27,29) 66.0084 calculate D2E/DX2 analytically ! ! D216 D(31,26,27,30) -174.0626 calculate D2E/DX2 analytically ! ! D217 D(50,26,27,28) -169.0536 calculate D2E/DX2 analytically ! ! D218 D(50,26,27,29) -49.8786 calculate D2E/DX2 analytically ! ! D219 D(50,26,27,30) 70.0504 calculate D2E/DX2 analytically ! ! D220 D(24,26,31,32) 173.5975 calculate D2E/DX2 analytically ! ! D221 D(24,26,31,48) -62.9611 calculate D2E/DX2 analytically ! ! D222 D(24,26,31,49) 51.8832 calculate D2E/DX2 analytically ! ! D223 D(27,26,31,32) -58.0145 calculate D2E/DX2 analytically ! ! D224 D(27,26,31,48) 65.4269 calculate D2E/DX2 analytically ! ! D225 D(27,26,31,49) -179.7288 calculate D2E/DX2 analytically ! ! D226 D(50,26,31,32) 58.3464 calculate D2E/DX2 analytically ! ! D227 D(50,26,31,48) -178.2121 calculate D2E/DX2 analytically ! ! D228 D(50,26,31,49) -63.3679 calculate D2E/DX2 analytically ! ! D229 D(26,31,32,33) -173.7438 calculate D2E/DX2 analytically ! ! D230 D(26,31,32,46) -51.5134 calculate D2E/DX2 analytically ! ! D231 D(26,31,32,47) 64.6554 calculate D2E/DX2 analytically ! ! D232 D(48,31,32,33) 62.883 calculate D2E/DX2 analytically ! ! D233 D(48,31,32,46) -174.8866 calculate D2E/DX2 analytically ! ! D234 D(48,31,32,47) -58.7178 calculate D2E/DX2 analytically ! ! D235 D(49,31,32,33) -51.9981 calculate D2E/DX2 analytically ! ! D236 D(49,31,32,46) 70.2323 calculate D2E/DX2 analytically ! ! D237 D(49,31,32,47) -173.5989 calculate D2E/DX2 analytically ! ! D238 D(31,32,33,34) -175.4056 calculate D2E/DX2 analytically ! ! D239 D(31,32,33,44) -53.5824 calculate D2E/DX2 analytically ! ! D240 D(31,32,33,45) 61.4625 calculate D2E/DX2 analytically ! ! D241 D(46,32,33,34) 63.014 calculate D2E/DX2 analytically ! ! D242 D(46,32,33,44) -175.1628 calculate D2E/DX2 analytically ! ! D243 D(46,32,33,45) -60.1179 calculate D2E/DX2 analytically ! ! D244 D(47,32,33,34) -53.0297 calculate D2E/DX2 analytically ! ! D245 D(47,32,33,44) 68.7935 calculate D2E/DX2 analytically ! ! D246 D(47,32,33,45) -176.1616 calculate D2E/DX2 analytically ! ! D247 D(32,33,34,35) 172.3531 calculate D2E/DX2 analytically ! ! D248 D(32,33,34,39) -63.6201 calculate D2E/DX2 analytically ! ! D249 D(32,33,34,43) 55.0171 calculate D2E/DX2 analytically ! ! D250 D(44,33,34,35) 50.484 calculate D2E/DX2 analytically ! ! D251 D(44,33,34,39) 174.5108 calculate D2E/DX2 analytically ! ! D252 D(44,33,34,43) -66.852 calculate D2E/DX2 analytically ! ! D253 D(45,33,34,35) -64.2715 calculate D2E/DX2 analytically ! ! D254 D(45,33,34,39) 59.7553 calculate D2E/DX2 analytically ! ! D255 D(45,33,34,43) 178.3926 calculate D2E/DX2 analytically ! ! D256 D(33,34,35,36) 62.5795 calculate D2E/DX2 analytically ! ! D257 D(33,34,35,37) -177.696 calculate D2E/DX2 analytically ! ! D258 D(33,34,35,38) -57.282 calculate D2E/DX2 analytically ! ! D259 D(39,34,35,36) -62.6371 calculate D2E/DX2 analytically ! ! D260 D(39,34,35,37) 57.0873 calculate D2E/DX2 analytically ! ! D261 D(39,34,35,38) 177.5014 calculate D2E/DX2 analytically ! ! D262 D(43,34,35,36) 179.8224 calculate D2E/DX2 analytically ! ! D263 D(43,34,35,37) -60.4532 calculate D2E/DX2 analytically ! ! D264 D(43,34,35,38) 59.9609 calculate D2E/DX2 analytically ! ! D265 D(33,34,39,40) 60.4335 calculate D2E/DX2 analytically ! ! D266 D(33,34,39,41) -179.3386 calculate D2E/DX2 analytically ! ! D267 D(33,34,39,42) -59.9652 calculate D2E/DX2 analytically ! ! D268 D(35,34,39,40) -175.5198 calculate D2E/DX2 analytically ! ! D269 D(35,34,39,41) -55.292 calculate D2E/DX2 analytically ! ! D270 D(35,34,39,42) 64.0814 calculate D2E/DX2 analytically ! ! D271 D(43,34,39,40) -58.0489 calculate D2E/DX2 analytically ! ! D272 D(43,34,39,41) 62.1789 calculate D2E/DX2 analytically ! ! D273 D(43,34,39,42) -178.4477 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H46Br2O Framework group C1[X(C27H46Br2O)] Deg. of freedom 222 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 -5.032882 -0.641011 -0.039355 2 6 0 -5.315076 -2.069963 -0.513701 3 6 0 -4.341112 -2.513161 -1.613757 4 6 0 -2.863418 -2.249605 -1.267384 5 6 0 -2.583208 -0.768946 -0.881337 6 6 0 -3.558477 -0.386593 0.283191 7 35 0 -3.183518 -1.662995 1.897433 8 6 0 -3.282622 0.958079 0.971612 9 6 0 -1.809576 1.215051 1.284017 10 6 0 -0.851753 0.883362 0.129295 11 6 0 -1.099522 -0.557503 -0.417267 12 6 0 -0.050584 -0.956030 -1.483966 13 1 0 -0.177701 -2.012821 -1.744663 14 1 0 -0.216062 -0.393802 -2.409931 15 6 0 1.405526 -0.743322 -1.017489 16 1 0 2.087881 -1.006252 -1.837531 17 1 0 1.624421 -1.438189 -0.193328 18 6 0 1.645241 0.695936 -0.530603 19 6 0 0.609475 0.989037 0.586912 20 1 0 0.748852 0.189289 1.333898 21 6 0 1.119304 2.286987 1.242341 22 1 0 0.792390 2.381229 2.283074 23 6 0 2.672170 2.192149 1.119008 24 6 0 2.962818 0.910712 0.277585 25 1 0 2.982398 0.070769 0.987742 26 6 0 4.319946 0.845474 -0.483309 27 6 0 4.811288 2.184485 -1.064213 28 1 0 5.159742 2.858567 -0.271996 29 1 0 5.651879 2.024421 -1.747565 30 1 0 4.033129 2.707815 -1.625640 31 6 0 5.402555 0.212684 0.423633 32 6 0 6.757249 -0.056530 -0.247786 33 6 0 7.724888 -0.821767 0.667198 34 6 0 9.143528 -1.031101 0.100735 35 6 0 10.066699 -1.633483 1.170677 36 1 0 9.712367 -2.625525 1.480532 37 1 0 11.090014 -1.750276 0.794278 38 1 0 10.108015 -1.001179 2.065731 39 6 0 9.149905 -1.900826 -1.165867 40 1 0 8.562015 -1.455381 -1.975498 41 1 0 10.171292 -2.042148 -1.539054 42 1 0 8.732759 -2.895269 -0.957589 43 1 0 9.543600 -0.040747 -0.168156 44 1 0 7.807876 -0.278170 1.620038 45 1 0 7.292132 -1.803104 0.916920 46 1 0 6.588535 -0.622679 -1.174652 47 1 0 7.226704 0.890366 -0.546829 48 1 0 5.556408 0.857283 1.302860 49 1 0 5.014768 -0.740030 0.812322 50 1 0 4.176021 0.154349 -1.329087 51 1 0 3.068504 3.087969 0.632460 52 1 0 3.154457 2.135724 2.100799 53 1 0 0.738465 3.169135 0.712645 54 6 0 1.537433 1.680046 -1.715717 55 1 0 0.558659 1.639090 -2.201818 56 1 0 1.699003 2.718516 -1.410361 57 1 0 2.284779 1.439467 -2.480248 58 1 0 -0.947310 -1.235057 0.434320 59 1 0 -1.026505 1.616332 -0.668346 60 1 0 -1.556992 0.592427 2.151517 61 1 0 -1.691974 2.257436 1.594118 62 1 0 -3.894898 1.034805 1.868162 63 35 0 -4.002909 2.500743 -0.120620 64 6 0 -2.868138 0.096111 -2.146385 65 1 0 -3.927121 0.127270 -2.405808 66 1 0 -2.537256 1.128170 -2.040133 67 1 0 -2.341151 -0.345711 -2.998192 68 1 0 -2.552829 -2.903893 -0.446109 69 1 0 -2.249725 -2.516055 -2.133922 70 1 0 -4.618578 -1.990425 -2.536794 71 1 0 -4.480341 -3.585335 -1.812138 72 1 0 -5.216053 -2.742358 0.349123 73 8 0 -6.667326 -2.068902 -0.976656 74 1 0 -6.905275 -2.986408 -1.181730 75 1 0 -5.343661 0.056605 -0.823947 76 1 0 -5.649996 -0.417825 0.836918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2208682 0.0424339 0.0397173 Standard basis: 6-31G(d) (6D, 7F) There are 572 symmetry adapted cartesian basis functions of A symmetry. There are 572 symmetry adapted basis functions of A symmetry. 572 basis functions, 1134 primitive gaussians, 572 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 4458.2850194077 Hartrees. NAtoms= 76 NActive= 76 NUniq= 76 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 572 RedAO= T EigKep= 7.12D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 Initial guess from the checkpoint file: "/scratch/webmo-13362/556908/Gau-12404.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -6275.24638612 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 572 NBasis= 572 NAE= 143 NBE= 143 NFC= 0 NFV= 0 NROrb= 572 NOA= 143 NOB= 143 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.19461620D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 77 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111 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 231 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 228 vectors produced by pass 0 Test12= 6.13D-14 1.00D-09 XBig12= 2.36D+02 2.87D+00. AX will form 72 AO Fock derivatives at one time. 228 vectors produced by pass 1 Test12= 6.13D-14 1.00D-09 XBig12= 2.05D+01 4.56D-01. 228 vectors produced by pass 2 Test12= 6.13D-14 1.00D-09 XBig12= 3.03D-01 4.59D-02. 228 vectors produced by pass 3 Test12= 6.13D-14 1.00D-09 XBig12= 9.64D-04 2.18D-03. 228 vectors produced by pass 4 Test12= 6.13D-14 1.00D-09 XBig12= 1.19D-06 9.27D-05. 105 vectors produced by pass 5 Test12= 6.13D-14 1.00D-09 XBig12= 1.06D-09 2.12D-06. 4 vectors produced by pass 6 Test12= 6.13D-14 1.00D-09 XBig12= 8.04D-13 5.89D-08. 3 vectors produced by pass 7 Test12= 6.13D-14 1.00D-09 XBig12= 7.04D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1252 with 231 vectors. Isotropic polarizability for W= 0.000000 313.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89889-482.89674 -61.85948 -61.85825 -56.37880 Alpha occ. eigenvalues -- -56.37811 -56.37513 -56.37504 -56.37445 -56.37438 Alpha occ. eigenvalues -- -19.14223 -10.26819 -10.25516 -10.23434 -10.21509 Alpha occ. eigenvalues -- -10.19104 -10.19069 -10.18890 -10.18744 -10.18674 Alpha occ. eigenvalues -- -10.18518 -10.18431 -10.18426 -10.18353 -10.18072 Alpha occ. eigenvalues -- -10.17917 -10.17864 -10.17783 -10.17720 -10.17646 Alpha occ. eigenvalues -- -10.17480 -10.17479 -10.17453 -10.17405 -10.17102 Alpha occ. eigenvalues -- -10.16926 -10.16914 -10.16865 -8.56807 -8.56771 Alpha occ. eigenvalues -- -6.52113 -6.52006 -6.50906 -6.50888 -6.50872 Alpha occ. eigenvalues -- -6.50848 -2.63677 -2.63572 -2.63346 -2.63332 Alpha occ. eigenvalues -- -2.63268 -2.63248 -2.62370 -2.62369 -2.62345 Alpha occ. eigenvalues -- -2.62344 -1.01555 -0.88211 -0.85612 -0.81632 Alpha occ. eigenvalues -- -0.81424 -0.80432 -0.78489 -0.77041 -0.76253 Alpha occ. eigenvalues -- -0.75455 -0.73496 -0.73014 -0.72089 -0.70278 Alpha occ. eigenvalues -- -0.68061 -0.67798 -0.67734 -0.67458 -0.66352 Alpha occ. eigenvalues -- -0.63525 -0.61633 -0.61012 -0.60744 -0.57675 Alpha occ. eigenvalues -- -0.56795 -0.56163 -0.55328 -0.53555 -0.52473 Alpha occ. eigenvalues -- -0.52110 -0.50286 -0.48385 -0.47674 -0.47436 Alpha occ. eigenvalues -- -0.46902 -0.45854 -0.45299 -0.45147 -0.44672 Alpha occ. eigenvalues -- -0.44519 -0.43569 -0.43341 -0.42867 -0.42697 Alpha occ. eigenvalues -- -0.41868 -0.41302 -0.40756 -0.40416 -0.40239 Alpha occ. eigenvalues -- -0.39554 -0.39141 -0.38631 -0.38328 -0.38197 Alpha occ. eigenvalues -- -0.38152 -0.37893 -0.36896 -0.36659 -0.36428 Alpha occ. eigenvalues -- -0.36063 -0.35888 -0.35599 -0.35146 -0.34851 Alpha occ. eigenvalues -- -0.34389 -0.33698 -0.33386 -0.32995 -0.32882 Alpha occ. eigenvalues -- -0.32454 -0.32133 -0.31908 -0.31506 -0.31375 Alpha occ. eigenvalues -- -0.31114 -0.30980 -0.30809 -0.30195 -0.29645 Alpha occ. eigenvalues -- -0.29424 -0.28317 -0.27995 -0.27550 -0.26943 Alpha occ. eigenvalues -- -0.26702 -0.26524 -0.25690 Alpha virt. eigenvalues -- -0.04324 0.01314 0.07130 0.07236 0.08192 Alpha virt. eigenvalues -- 0.08453 0.08736 0.09591 0.10230 0.10461 Alpha virt. eigenvalues -- 0.10789 0.11415 0.11991 0.12022 0.12799 Alpha virt. eigenvalues -- 0.13076 0.13106 0.13552 0.14075 0.14649 Alpha virt. eigenvalues -- 0.14896 0.15105 0.15334 0.15536 0.15882 Alpha virt. eigenvalues -- 0.15954 0.16234 0.16535 0.16668 0.17061 Alpha virt. eigenvalues -- 0.17138 0.17513 0.17529 0.17876 0.18275 Alpha virt. eigenvalues -- 0.18330 0.18972 0.19014 0.19489 0.19616 Alpha virt. eigenvalues -- 0.20091 0.20592 0.20843 0.21236 0.21376 Alpha virt. eigenvalues -- 0.21721 0.21912 0.22073 0.22332 0.22520 Alpha virt. eigenvalues -- 0.23227 0.23303 0.23555 0.23841 0.24240 Alpha virt. eigenvalues -- 0.24448 0.24760 0.24970 0.25331 0.25740 Alpha virt. eigenvalues -- 0.25984 0.26419 0.26920 0.27128 0.27263 Alpha virt. eigenvalues -- 0.27926 0.28675 0.28908 0.29119 0.29414 Alpha virt. eigenvalues -- 0.30279 0.31189 0.31424 0.32052 0.32636 Alpha virt. eigenvalues -- 0.33338 0.33713 0.35401 0.36045 0.37118 Alpha virt. eigenvalues -- 0.37738 0.41255 0.42578 0.43868 0.44696 Alpha virt. eigenvalues -- 0.45213 0.46586 0.46842 0.48771 0.49393 Alpha virt. eigenvalues -- 0.49787 0.50020 0.50254 0.50463 0.50847 Alpha virt. eigenvalues -- 0.51188 0.51550 0.51993 0.52234 0.52539 Alpha virt. eigenvalues -- 0.52947 0.53693 0.54034 0.55001 0.55476 Alpha virt. eigenvalues -- 0.56675 0.56824 0.57141 0.57744 0.58192 Alpha virt. eigenvalues -- 0.58429 0.58810 0.60526 0.61153 0.61657 Alpha virt. eigenvalues -- 0.62718 0.63799 0.64061 0.64245 0.64707 Alpha virt. eigenvalues -- 0.65072 0.65680 0.66290 0.66501 0.67449 Alpha virt. eigenvalues -- 0.67685 0.68065 0.68506 0.68609 0.69528 Alpha virt. eigenvalues -- 0.69986 0.70597 0.71678 0.72261 0.72556 Alpha virt. eigenvalues -- 0.72888 0.73262 0.73649 0.74091 0.74513 Alpha virt. eigenvalues -- 0.75266 0.75740 0.76884 0.77812 0.78953 Alpha virt. eigenvalues -- 0.79506 0.79745 0.80260 0.81242 0.81676 Alpha virt. eigenvalues -- 0.83221 0.83464 0.83876 0.84433 0.84667 Alpha virt. eigenvalues -- 0.85274 0.85539 0.85970 0.86515 0.86582 Alpha virt. eigenvalues -- 0.86878 0.87478 0.87898 0.88045 0.88444 Alpha virt. eigenvalues -- 0.88667 0.89140 0.89658 0.89819 0.90028 Alpha virt. eigenvalues -- 0.90528 0.90870 0.90956 0.91119 0.91482 Alpha virt. eigenvalues -- 0.91773 0.92138 0.92552 0.92803 0.93036 Alpha virt. eigenvalues -- 0.93185 0.93451 0.94076 0.94684 0.94855 Alpha virt. eigenvalues -- 0.95268 0.95534 0.96159 0.96676 0.97267 Alpha virt. eigenvalues -- 0.97500 0.97812 0.98387 0.98543 0.99055 Alpha virt. eigenvalues -- 0.99558 0.99770 0.99891 1.00494 1.01162 Alpha virt. eigenvalues -- 1.01587 1.01639 1.01890 1.01997 1.03212 Alpha virt. eigenvalues -- 1.03650 1.03727 1.04781 1.05303 1.05530 Alpha virt. eigenvalues -- 1.06631 1.06848 1.08174 1.08765 1.09693 Alpha virt. eigenvalues -- 1.12472 1.13249 1.14485 1.16328 1.17184 Alpha virt. eigenvalues -- 1.19450 1.19772 1.20713 1.22295 1.23130 Alpha virt. eigenvalues -- 1.25577 1.27227 1.27680 1.29850 1.31433 Alpha virt. eigenvalues -- 1.32604 1.33576 1.33885 1.36131 1.36854 Alpha virt. eigenvalues -- 1.38163 1.39327 1.42955 1.44294 1.45734 Alpha virt. eigenvalues -- 1.46645 1.48126 1.50578 1.51407 1.51985 Alpha virt. eigenvalues -- 1.53290 1.54008 1.55730 1.57073 1.58420 Alpha virt. eigenvalues -- 1.59517 1.60307 1.61600 1.62874 1.63118 Alpha virt. eigenvalues -- 1.64542 1.65553 1.65760 1.67030 1.67525 Alpha virt. eigenvalues -- 1.68373 1.69843 1.71109 1.72616 1.73859 Alpha virt. eigenvalues -- 1.73976 1.74723 1.74936 1.76294 1.77851 Alpha virt. eigenvalues -- 1.78002 1.78691 1.79392 1.80440 1.80691 Alpha virt. eigenvalues -- 1.82119 1.82248 1.83610 1.83949 1.84366 Alpha virt. eigenvalues -- 1.85856 1.86840 1.86896 1.88151 1.88389 Alpha virt. eigenvalues -- 1.88908 1.90872 1.91325 1.91399 1.92210 Alpha virt. eigenvalues -- 1.92895 1.93097 1.94329 1.94692 1.95021 Alpha virt. eigenvalues -- 1.96211 1.96882 1.97077 1.97564 1.99029 Alpha virt. eigenvalues -- 1.99386 1.99810 2.00870 2.01334 2.02280 Alpha virt. eigenvalues -- 2.02496 2.02826 2.03155 2.03449 2.04159 Alpha virt. eigenvalues -- 2.04833 2.05548 2.06056 2.07007 2.07955 Alpha virt. eigenvalues -- 2.08631 2.10096 2.10388 2.11339 2.12029 Alpha virt. eigenvalues -- 2.12570 2.12932 2.13679 2.14477 2.14687 Alpha virt. eigenvalues -- 2.16565 2.18075 2.18596 2.19062 2.20240 Alpha virt. eigenvalues -- 2.21808 2.23344 2.23722 2.24542 2.25409 Alpha virt. eigenvalues -- 2.25481 2.26388 2.26783 2.28314 2.29155 Alpha virt. eigenvalues -- 2.29961 2.30883 2.31797 2.32316 2.33663 Alpha virt. eigenvalues -- 2.34955 2.35751 2.36200 2.37197 2.38292 Alpha virt. eigenvalues -- 2.39590 2.39908 2.41275 2.41510 2.43396 Alpha virt. eigenvalues -- 2.44299 2.44870 2.46227 2.47524 2.48715 Alpha virt. eigenvalues -- 2.49238 2.50530 2.51904 2.52370 2.52638 Alpha virt. eigenvalues -- 2.54003 2.55191 2.56004 2.58221 2.60190 Alpha virt. eigenvalues -- 2.61203 2.62740 2.63115 2.64883 2.65715 Alpha virt. eigenvalues -- 2.66800 2.67318 2.68483 2.69460 2.72110 Alpha virt. eigenvalues -- 2.74536 2.75037 2.76801 2.78467 2.79443 Alpha virt. eigenvalues -- 2.80374 2.83111 2.85335 2.87155 2.88365 Alpha virt. eigenvalues -- 2.89937 2.90256 2.91691 2.93912 2.96621 Alpha virt. eigenvalues -- 2.98106 3.07338 3.82834 4.09753 4.12088 Alpha virt. eigenvalues -- 4.15434 4.20825 4.22627 4.24773 4.26573 Alpha virt. eigenvalues -- 4.28565 4.29175 4.30614 4.31586 4.36315 Alpha virt. eigenvalues -- 4.37827 4.40945 4.44575 4.46079 4.48581 Alpha virt. eigenvalues -- 4.54277 4.57208 4.60399 4.61465 4.65655 Alpha virt. eigenvalues -- 4.67727 4.72350 4.76366 4.80041 4.83175 Alpha virt. eigenvalues -- 8.70246 8.76242 74.33520 75.47124 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.290176 2 C 0.138819 3 C -0.298266 4 C -0.293239 5 C 0.086507 6 C 0.021805 7 Br -0.183815 8 C -0.137702 9 C -0.287451 10 C -0.107826 11 C -0.107480 12 C -0.293891 13 H 0.137030 14 H 0.138974 15 C -0.277017 16 H 0.127241 17 H 0.124963 18 C 0.083535 19 C -0.092127 20 H 0.113937 21 C -0.293721 22 H 0.134760 23 C -0.294373 24 C -0.089063 25 H 0.113644 26 C -0.077001 27 C -0.464839 28 H 0.141593 29 H 0.144218 30 H 0.147351 31 C -0.266640 32 C -0.265485 33 C -0.246867 34 C -0.065115 35 C -0.441756 36 H 0.137754 37 H 0.138484 38 H 0.138703 39 C -0.444445 40 H 0.144125 41 H 0.139066 42 H 0.136760 43 H 0.118717 44 H 0.124556 45 H 0.122389 46 H 0.130186 47 H 0.132340 48 H 0.127574 49 H 0.126327 50 H 0.119229 51 H 0.140698 52 H 0.135086 53 H 0.136840 54 C -0.480030 55 H 0.146886 56 H 0.148156 57 H 0.146667 58 H 0.137926 59 H 0.135297 60 H 0.166418 61 H 0.164977 62 H 0.198088 63 Br -0.159809 64 C -0.485014 65 H 0.160972 66 H 0.173600 67 H 0.149155 68 H 0.155441 69 H 0.140332 70 H 0.148430 71 H 0.125724 72 H 0.136939 73 O -0.635108 74 H 0.389312 75 H 0.186388 76 H 0.164338 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060550 2 C 0.275758 3 C -0.024112 4 C 0.002534 5 C 0.086507 6 C 0.021805 7 Br -0.183815 8 C 0.060386 9 C 0.043944 10 C 0.027471 11 C 0.030447 12 C -0.017888 15 C -0.024813 18 C 0.083535 19 C 0.021810 21 C -0.022121 23 C -0.018589 24 C 0.024582 26 C 0.042228 27 C -0.031677 31 C -0.012739 32 C -0.002959 33 C 0.000078 34 C 0.053602 35 C -0.026815 39 C -0.024495 54 C -0.038321 63 Br -0.159809 64 C -0.001287 73 O -0.245796 APT charges: 1 1 C -0.068884 2 C 0.519386 3 C 0.050224 4 C 0.052075 5 C -0.001861 6 C 0.395086 7 Br -0.403449 8 C 0.369722 9 C -0.010054 10 C 0.043151 11 C 0.041353 12 C 0.083562 13 H -0.049689 14 H -0.027435 15 C 0.098854 16 H -0.064073 17 H -0.040706 18 C 0.045414 19 C 0.078590 20 H -0.055622 21 C 0.075160 22 H -0.048024 23 C 0.060103 24 C 0.073744 25 H -0.059119 26 C 0.120317 27 C 0.023659 28 H -0.016202 29 H -0.027599 30 H -0.011291 31 C 0.104747 32 C 0.080978 33 C 0.101408 34 C 0.151941 35 C 0.066737 36 H -0.025389 37 H -0.048760 38 H -0.029569 39 C 0.053732 40 H -0.023067 41 H -0.039977 42 H -0.023358 43 H -0.078954 44 H -0.054853 45 H -0.052102 46 H -0.041828 47 H -0.042389 48 H -0.049170 49 H -0.049520 50 H -0.065420 51 H -0.033581 52 H -0.047990 53 H -0.040458 54 C 0.016476 55 H -0.024125 56 H -0.006428 57 H -0.018791 58 H -0.018390 59 H -0.019271 60 H -0.005557 61 H -0.009994 62 H -0.053601 63 Br -0.341051 64 C -0.008032 65 H -0.000766 66 H 0.018034 67 H -0.017145 68 H -0.009948 69 H -0.033799 70 H -0.019582 71 H -0.069724 72 H -0.062779 73 O -0.620742 74 H 0.234329 75 H 0.025404 76 H -0.014065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057545 2 C 0.456607 3 C -0.039083 4 C 0.008329 5 C -0.001861 6 C 0.395086 7 Br -0.403449 8 C 0.316121 9 C -0.025605 10 C 0.023879 11 C 0.022963 12 C 0.006438 15 C -0.005925 18 C 0.045414 19 C 0.022968 21 C -0.013322 23 C -0.021469 24 C 0.014625 26 C 0.054897 27 C -0.031434 31 C 0.006058 32 C -0.003240 33 C -0.005546 34 C 0.072986 35 C -0.036981 39 C -0.032670 54 C -0.032868 63 Br -0.341051 64 C -0.007908 73 O -0.386413 Electronic spatial extent (au): = 26785.0902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7543 Y= -1.6022 Z= -0.9370 Tot= 2.5540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -225.9428 YY= -211.1061 ZZ= -213.4304 XY= 11.9354 XZ= 2.3528 YZ= 5.0896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1163 YY= 5.7203 ZZ= 3.3960 XY= 11.9354 XZ= 2.3528 YZ= 5.0896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -183.3256 YYY= -22.3953 ZZZ= 51.2305 XYY= -122.4432 XXY= -49.9814 XXZ= 6.6364 XZZ= -91.5446 YZZ= 8.4418 YYZ= 4.6464 XYZ= -18.6968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29321.5472 YYYY= -3505.7733 ZZZZ= -2002.9450 XXXY= 433.9109 XXXZ= -217.1572 YYYX= 156.2073 YYYZ= -76.3159 ZZZX= -138.2442 ZZZY= -86.8956 XXYY= -5138.5291 XXZZ= -5135.7769 YYZZ= -928.4383 XXYZ= 92.6015 YYXZ= 42.6314 ZZXY= -16.0944 N-N= 4.458285019408D+03 E-N=-2.380366343156D+04 KE= 6.232399066107D+03 Exact polarizability: 374.234 3.380 293.765 6.350 -0.933 271.659 Approx polarizability: 438.264 -11.449 468.627 13.249 -33.720 455.007 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 --- -2.0153 -0.0060 0.0025 0.0029 2.0619 2.8032 Low frequencies --- 15.0200 18.9110 23.3026 Diagonal vibrational polarizability: 28.9368430 14.4155035 43.3085687 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 -- 15.0106 18.9078 23.2947 Red. masses -- 4.4667 4.5164 2.8367 Frc consts -- 0.0006 0.0010 0.0009 IR Inten -- 0.0424 0.0636 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 -0.01 0.03 -0.04 0.00 -0.01 0.03 2 6 -0.06 0.06 -0.00 -0.03 0.02 -0.02 0.01 -0.01 0.04 3 6 -0.08 0.05 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.02 4 6 -0.07 0.02 -0.02 -0.01 -0.03 0.05 -0.01 0.01 -0.00 5 6 -0.04 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.01 -0.01 6 6 -0.02 0.01 0.01 -0.02 0.01 -0.00 0.00 0.00 0.01 7 35 -0.03 -0.02 -0.01 -0.08 0.03 0.02 0.04 0.01 0.00 8 6 0.01 -0.00 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.00 9 6 0.02 -0.03 0.01 -0.02 -0.01 0.02 0.01 0.02 -0.02 10 6 0.00 -0.04 -0.01 0.00 -0.03 0.04 -0.00 0.02 -0.03 11 6 -0.03 -0.03 -0.02 -0.00 -0.04 0.05 -0.01 0.02 -0.03 12 6 -0.04 -0.04 -0.03 0.01 -0.06 0.07 -0.02 0.03 -0.04 13 1 -0.06 -0.04 -0.03 0.01 -0.07 0.09 -0.02 0.03 -0.06 14 1 -0.04 -0.03 -0.03 0.02 -0.08 0.06 -0.02 0.04 -0.04 15 6 -0.03 -0.06 -0.04 0.01 -0.06 0.08 -0.01 0.02 -0.05 16 1 -0.05 -0.07 -0.05 0.01 -0.07 0.09 -0.02 0.02 -0.06 17 1 -0.03 -0.07 -0.05 0.00 -0.04 0.10 -0.01 0.01 -0.06 18 6 -0.01 -0.07 -0.04 0.00 -0.05 0.07 -0.00 0.01 -0.04 19 6 0.01 -0.06 -0.03 -0.00 -0.04 0.06 -0.00 0.01 -0.04 20 1 0.01 -0.06 -0.03 -0.01 -0.04 0.06 -0.00 0.01 -0.04 21 6 0.03 -0.07 -0.03 -0.01 -0.04 0.05 0.01 0.00 -0.03 22 1 0.05 -0.07 -0.02 -0.02 -0.03 0.05 0.00 0.00 -0.03 23 6 0.03 -0.08 -0.05 -0.01 -0.04 0.07 0.01 -0.01 -0.03 24 6 0.00 -0.08 -0.06 0.00 -0.04 0.06 -0.00 -0.01 -0.03 25 1 0.00 -0.09 -0.06 0.02 -0.04 0.06 -0.02 -0.01 -0.03 26 6 0.00 -0.09 -0.06 -0.00 -0.01 0.05 0.00 -0.02 -0.02 27 6 -0.02 -0.10 -0.11 -0.01 0.00 0.08 0.03 -0.02 0.00 28 1 -0.01 -0.08 -0.14 0.00 -0.02 0.09 0.03 -0.03 0.01 29 1 -0.02 -0.12 -0.11 -0.03 0.02 0.06 0.03 -0.02 0.01 30 1 -0.03 -0.13 -0.12 -0.02 0.02 0.11 0.04 -0.00 -0.00 31 6 0.01 -0.04 -0.04 0.01 -0.04 0.02 -0.02 -0.05 -0.01 32 6 0.03 -0.01 -0.01 0.01 0.03 -0.01 0.00 -0.01 0.02 33 6 0.05 0.07 0.03 0.03 -0.02 -0.06 -0.05 -0.09 0.01 34 6 0.07 0.13 0.07 0.04 0.08 -0.07 0.00 0.01 0.10 35 6 0.08 0.21 0.11 0.05 -0.01 -0.12 -0.08 -0.15 0.09 36 1 0.13 0.20 0.13 0.07 -0.06 -0.24 -0.10 -0.20 -0.10 37 1 0.10 0.25 0.13 0.05 0.06 -0.12 -0.05 -0.08 0.16 38 1 0.03 0.24 0.09 0.01 -0.12 -0.05 -0.17 -0.29 0.19 39 6 0.15 0.09 0.10 0.09 0.23 -0.17 0.12 0.20 -0.03 40 1 0.13 0.03 0.07 0.09 0.30 -0.13 0.19 0.33 -0.02 41 1 0.16 0.13 0.12 0.10 0.29 -0.17 0.15 0.26 0.04 42 1 0.20 0.07 0.12 0.11 0.19 -0.29 0.10 0.17 -0.22 43 1 0.02 0.14 0.05 0.02 0.12 0.05 0.02 0.05 0.29 44 1 0.00 0.10 0.02 -0.00 -0.11 -0.01 -0.13 -0.20 0.08 45 1 0.10 0.05 0.06 0.06 -0.06 -0.16 -0.04 -0.13 -0.13 46 1 0.06 -0.06 0.01 0.02 0.09 -0.04 0.04 0.06 -0.03 47 1 -0.01 -0.00 -0.04 -0.00 0.05 0.06 0.02 0.01 0.12 48 1 -0.02 -0.01 -0.05 0.00 -0.07 0.05 -0.06 -0.09 0.02 49 1 0.03 -0.04 -0.02 0.03 -0.06 -0.03 -0.03 -0.07 -0.07 50 1 0.01 -0.12 -0.04 -0.01 0.01 0.03 0.00 -0.01 -0.03 51 1 0.03 -0.09 -0.05 -0.00 -0.04 0.08 0.01 -0.01 -0.02 52 1 0.04 -0.09 -0.06 -0.02 -0.05 0.07 0.00 -0.02 -0.02 53 1 0.03 -0.06 -0.02 0.00 -0.04 0.04 0.01 0.01 -0.03 54 6 -0.02 -0.06 -0.04 0.01 -0.06 0.05 0.01 0.02 -0.03 55 1 -0.03 -0.04 -0.02 0.01 -0.08 0.04 0.01 0.03 -0.03 56 1 0.01 -0.06 -0.04 -0.01 -0.06 0.05 0.02 0.02 -0.02 57 1 -0.04 -0.07 -0.05 0.02 -0.06 0.07 0.01 0.02 -0.03 58 1 -0.03 -0.04 -0.02 -0.03 -0.03 0.06 0.01 0.02 -0.03 59 1 0.00 -0.03 0.00 0.02 -0.04 0.03 -0.01 0.02 -0.03 60 1 0.02 -0.05 -0.00 -0.05 -0.00 0.03 0.02 0.03 -0.02 61 1 0.04 -0.04 0.02 -0.01 -0.01 0.01 0.00 0.02 -0.03 62 1 0.03 -0.01 0.03 -0.04 0.04 -0.04 0.02 0.00 0.01 63 35 0.03 0.02 0.05 0.05 0.01 -0.07 -0.03 -0.00 0.01 64 6 -0.03 0.03 0.01 0.04 -0.05 0.00 -0.03 0.01 -0.00 65 1 -0.03 0.04 0.01 0.05 -0.03 -0.01 -0.04 -0.00 0.01 66 1 -0.02 0.02 0.02 0.07 -0.05 -0.02 -0.04 0.01 -0.01 67 1 -0.04 0.03 -0.00 0.04 -0.08 0.02 -0.04 0.01 -0.01 68 1 -0.07 0.00 -0.03 -0.04 -0.02 0.07 0.01 0.01 -0.01 69 1 -0.08 0.02 -0.03 0.01 -0.06 0.07 -0.02 0.01 -0.01 70 1 -0.07 0.06 -0.01 0.03 -0.03 -0.00 -0.03 -0.01 0.03 71 1 -0.10 0.05 -0.02 -0.02 -0.01 0.03 -0.01 -0.01 0.02 72 1 -0.06 0.04 -0.01 -0.06 0.04 -0.01 0.03 -0.01 0.04 73 8 -0.06 0.09 0.01 -0.01 0.04 -0.06 -0.00 -0.03 0.06 74 1 -0.08 0.10 0.00 -0.02 0.04 -0.05 0.00 -0.03 0.07 75 1 -0.02 0.06 0.03 0.02 0.02 -0.05 -0.02 -0.02 0.03 76 1 -0.01 0.04 0.02 -0.03 0.05 -0.05 0.01 -0.01 0.04 4 5 6 A A A Frequencies -- 41.4190 55.7616 67.3557 Red. masses -- 4.0795 5.1747 3.2687 Frc consts -- 0.0041 0.0095 0.0087 IR Inten -- 0.0033 0.2184 0.0062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.01 0.00 0.04 0.01 -0.01 -0.02 2 6 0.00 -0.03 0.05 -0.03 0.00 0.05 0.02 -0.01 -0.03 3 6 -0.02 -0.01 0.02 -0.04 -0.02 0.05 0.04 -0.02 0.00 4 6 -0.02 0.01 -0.01 -0.04 -0.04 0.04 0.04 -0.01 0.03 5 6 -0.03 0.02 -0.02 -0.03 -0.03 0.00 0.02 -0.00 0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 7 35 0.05 0.04 -0.00 -0.00 -0.02 0.02 -0.03 -0.01 0.02 8 6 -0.02 0.03 -0.03 0.01 -0.02 0.01 -0.00 -0.01 0.01 9 6 -0.02 0.04 -0.04 0.01 -0.06 0.05 -0.01 -0.00 0.03 10 6 -0.01 0.02 -0.03 -0.01 -0.04 0.02 -0.00 0.02 0.03 11 6 -0.02 0.03 -0.05 -0.01 -0.02 -0.03 0.01 0.01 0.03 12 6 -0.03 0.07 -0.08 -0.04 0.08 -0.10 0.01 0.02 0.03 13 1 -0.05 0.09 -0.14 -0.03 0.10 -0.18 0.02 0.01 0.03 14 1 -0.03 0.13 -0.04 -0.09 0.15 -0.04 -0.00 0.01 0.02 15 6 -0.03 0.03 -0.07 -0.03 0.08 -0.14 0.01 0.04 0.01 16 1 -0.03 0.06 -0.08 -0.06 0.15 -0.19 0.01 0.05 0.01 17 1 -0.04 -0.02 -0.10 0.02 0.02 -0.20 0.03 0.05 0.02 18 6 -0.00 -0.00 0.01 -0.03 0.04 -0.04 -0.01 0.04 0.01 19 6 -0.02 -0.03 0.00 -0.01 -0.05 0.00 -0.00 0.04 0.01 20 1 -0.05 -0.06 -0.03 0.01 -0.11 -0.06 0.02 0.04 0.02 21 6 0.01 -0.07 0.07 -0.02 -0.10 0.10 -0.00 0.05 0.00 22 1 -0.03 -0.10 0.06 0.00 -0.19 0.11 0.02 0.04 0.01 23 6 0.01 -0.13 0.12 -0.02 -0.07 0.06 -0.00 0.07 -0.03 24 6 -0.01 -0.08 0.04 -0.02 -0.00 -0.04 -0.00 0.06 -0.01 25 1 -0.03 -0.13 -0.01 -0.01 -0.05 -0.10 0.00 0.07 0.00 26 6 0.00 -0.05 0.06 -0.02 0.06 -0.04 -0.02 0.04 -0.05 27 6 0.02 -0.02 0.15 -0.04 0.10 0.02 0.04 0.06 0.06 28 1 0.05 -0.09 0.19 -0.07 0.08 0.05 0.08 -0.03 0.12 29 1 0.01 0.02 0.12 -0.03 0.15 0.03 0.03 0.08 0.04 30 1 0.02 0.04 0.20 -0.05 0.11 0.03 0.06 0.14 0.12 31 6 -0.01 -0.12 0.02 -0.02 0.05 -0.05 -0.05 -0.12 -0.12 32 6 -0.01 -0.07 0.01 -0.01 0.08 -0.03 -0.06 -0.13 -0.12 33 6 0.04 -0.03 -0.01 -0.05 0.05 -0.01 -0.08 -0.13 -0.10 34 6 0.03 0.02 -0.05 -0.04 -0.01 0.03 -0.02 -0.01 -0.00 35 6 0.12 0.14 -0.06 -0.10 -0.03 0.07 -0.03 0.12 0.08 36 1 0.19 0.14 0.02 -0.15 -0.01 0.07 0.04 0.11 0.11 37 1 0.11 0.18 -0.10 -0.09 -0.08 0.10 0.00 0.19 0.14 38 1 0.12 0.20 -0.10 -0.09 -0.02 0.06 -0.13 0.17 0.05 39 6 0.04 -0.05 -0.00 -0.04 -0.02 0.04 0.14 -0.06 0.03 40 1 -0.04 -0.14 0.00 -0.00 -0.01 0.02 0.10 -0.17 -0.00 41 1 0.03 0.01 -0.05 -0.04 -0.07 0.07 0.17 0.07 0.07 42 1 0.12 -0.07 0.07 -0.09 -0.00 0.05 0.27 -0.11 0.05 43 1 -0.04 0.03 -0.12 0.01 -0.03 0.03 -0.10 0.02 -0.01 44 1 0.04 -0.02 -0.01 -0.05 0.06 -0.01 -0.17 -0.17 -0.07 45 1 0.09 -0.05 0.01 -0.09 0.07 -0.01 -0.04 -0.16 -0.17 46 1 0.00 -0.07 0.01 0.02 0.10 -0.05 -0.04 -0.12 -0.13 47 1 -0.04 -0.05 0.01 0.00 0.09 0.01 -0.05 -0.13 -0.10 48 1 -0.01 -0.17 0.07 -0.04 0.03 -0.03 -0.02 -0.21 -0.05 49 1 -0.01 -0.14 -0.04 -0.02 0.04 -0.09 -0.11 -0.14 -0.21 50 1 -0.00 0.00 0.01 -0.00 0.10 -0.07 -0.08 0.12 -0.11 51 1 0.06 -0.11 0.21 -0.04 -0.03 0.11 -0.03 0.07 -0.06 52 1 -0.04 -0.22 0.14 0.00 -0.13 0.04 0.02 0.10 -0.04 53 1 0.06 -0.03 0.09 -0.04 -0.06 0.17 -0.03 0.04 0.01 54 6 0.05 0.06 0.05 -0.06 0.13 0.04 -0.02 0.04 0.01 55 1 0.06 0.10 0.03 -0.07 0.15 0.05 -0.01 0.02 -0.01 56 1 0.05 0.04 0.11 -0.07 0.11 0.11 -0.05 0.05 0.01 57 1 0.06 0.08 0.06 -0.07 0.20 0.01 -0.00 0.06 0.01 58 1 0.00 0.02 -0.07 0.03 -0.06 -0.07 0.02 0.01 0.03 59 1 0.02 0.03 -0.03 -0.03 -0.01 0.05 -0.02 0.01 0.03 60 1 -0.02 0.07 -0.03 -0.01 -0.10 0.02 -0.01 -0.01 0.02 61 1 -0.02 0.05 -0.06 0.03 -0.08 0.08 -0.01 -0.01 0.04 62 1 -0.01 0.03 -0.03 -0.02 0.02 -0.01 -0.01 -0.01 0.01 63 35 -0.05 0.00 -0.05 0.15 -0.01 -0.06 0.01 -0.01 0.01 64 6 -0.05 0.01 -0.02 -0.04 -0.06 -0.01 0.02 -0.01 0.01 65 1 -0.06 0.02 0.00 -0.06 0.03 0.06 0.02 -0.02 0.01 66 1 -0.04 0.01 -0.04 0.06 -0.08 -0.08 0.02 -0.01 0.01 67 1 -0.07 0.00 -0.03 -0.14 -0.14 -0.03 0.02 -0.02 0.02 68 1 0.01 0.02 -0.01 -0.04 -0.02 0.05 0.02 -0.00 0.04 69 1 -0.03 0.02 -0.02 -0.05 -0.06 0.04 0.05 -0.01 0.04 70 1 -0.05 -0.01 0.03 -0.04 -0.03 0.05 0.06 -0.03 -0.01 71 1 -0.01 -0.01 0.02 -0.06 -0.02 0.06 0.05 -0.02 0.01 72 1 0.05 -0.02 0.05 -0.04 0.01 0.06 -0.01 -0.01 -0.02 73 8 -0.01 -0.06 0.10 -0.04 0.01 0.06 0.03 -0.00 -0.07 74 1 0.00 -0.07 0.11 -0.05 0.02 0.07 0.03 -0.00 -0.07 75 1 -0.04 -0.03 0.03 -0.02 0.00 0.04 0.02 -0.01 -0.02 76 1 0.00 -0.02 0.04 0.00 0.01 0.05 -0.01 -0.01 -0.03 7 8 9 A A A Frequencies -- 85.4228 89.6876 95.3157 Red. masses -- 4.4868 3.0652 4.4781 Frc consts -- 0.0193 0.0145 0.0240 IR Inten -- 0.2852 0.0141 0.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.00 0.02 0.02 -0.00 -0.01 0.02 2 6 -0.00 -0.01 0.03 -0.04 0.03 0.04 0.02 -0.00 0.01 3 6 -0.02 0.02 -0.00 -0.07 0.01 0.02 -0.03 0.10 -0.08 4 6 -0.02 0.02 -0.03 -0.05 -0.01 -0.02 -0.03 0.07 -0.09 5 6 -0.01 0.02 -0.01 -0.01 -0.02 -0.02 0.00 0.05 -0.01 6 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 7 35 0.05 -0.04 -0.03 0.02 -0.01 -0.02 0.08 -0.00 -0.04 8 6 -0.00 -0.01 0.02 0.02 -0.01 -0.01 -0.02 0.02 -0.01 9 6 -0.01 -0.02 0.03 0.02 -0.01 -0.04 -0.03 0.02 0.03 10 6 -0.03 0.02 0.01 0.00 -0.03 -0.06 0.00 -0.01 0.06 11 6 -0.02 0.02 -0.01 -0.01 -0.04 -0.02 -0.01 -0.01 0.05 12 6 -0.01 0.02 0.01 0.02 -0.09 0.02 0.01 -0.08 0.10 13 1 -0.01 0.02 0.01 0.02 -0.10 0.07 0.00 -0.09 0.16 14 1 0.01 0.02 0.00 0.04 -0.13 -0.01 0.05 -0.13 0.06 15 6 -0.02 0.02 0.04 0.01 -0.07 0.04 -0.00 -0.07 0.14 16 1 0.00 -0.00 0.06 0.03 -0.11 0.06 0.02 -0.10 0.17 17 1 -0.05 0.03 0.06 -0.00 -0.03 0.07 -0.03 -0.04 0.17 18 6 -0.03 0.03 0.01 0.01 -0.04 -0.02 -0.02 -0.05 0.09 19 6 -0.04 0.06 -0.01 -0.01 -0.01 -0.05 -0.01 -0.04 0.09 20 1 -0.03 0.09 0.03 -0.01 0.02 -0.02 -0.03 -0.04 0.10 21 6 -0.06 0.10 -0.06 -0.05 0.02 -0.10 -0.00 -0.04 0.09 22 1 -0.05 0.13 -0.06 -0.10 0.08 -0.12 0.02 -0.05 0.10 23 6 -0.06 0.12 -0.07 -0.05 0.02 -0.02 -0.00 -0.01 0.05 24 6 -0.05 0.05 0.04 -0.00 0.01 -0.00 -0.01 -0.01 0.05 25 1 -0.10 0.10 0.10 0.02 0.02 0.01 0.05 -0.00 0.05 26 6 -0.04 -0.05 0.07 0.02 0.08 0.02 -0.05 0.01 -0.03 27 6 0.01 -0.11 -0.00 0.04 0.14 0.19 -0.10 0.02 -0.06 28 1 0.03 -0.07 -0.04 0.03 0.04 0.28 -0.09 0.04 -0.08 29 1 0.01 -0.18 0.01 0.04 0.22 0.18 -0.12 0.02 -0.09 30 1 0.04 -0.12 -0.04 0.05 0.22 0.24 -0.13 -0.01 -0.04 31 6 -0.08 -0.05 0.12 -0.02 -0.03 -0.02 0.01 0.04 -0.08 32 6 -0.11 -0.13 0.10 0.03 0.09 0.03 -0.02 -0.00 -0.12 33 6 -0.05 -0.08 0.07 -0.01 0.00 -0.01 -0.04 0.02 -0.08 34 6 -0.07 0.03 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 35 6 0.06 0.09 -0.09 -0.01 0.02 0.00 -0.10 0.00 0.07 36 1 0.17 0.04 -0.10 -0.02 0.03 0.04 -0.14 0.02 0.07 37 1 0.04 0.20 -0.16 -0.01 -0.01 -0.00 -0.08 -0.02 0.15 38 1 0.05 0.06 -0.07 0.01 0.05 -0.02 -0.15 0.02 0.06 39 6 -0.08 0.08 -0.04 -0.01 -0.04 0.01 0.05 -0.02 0.01 40 1 -0.16 0.06 0.01 -0.03 -0.07 0.01 0.10 -0.03 -0.02 41 1 -0.09 0.17 -0.10 -0.01 -0.02 -0.00 0.07 -0.03 0.07 42 1 0.01 0.04 -0.05 0.01 -0.04 0.05 0.03 -0.01 0.00 43 1 -0.17 0.08 -0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.01 44 1 -0.05 -0.08 0.07 -0.01 -0.06 0.02 -0.08 0.04 -0.09 45 1 0.02 -0.11 0.08 -0.04 -0.00 -0.08 -0.05 0.03 -0.07 46 1 -0.17 -0.19 0.14 0.09 0.21 -0.06 -0.05 -0.05 -0.09 47 1 -0.11 -0.16 0.01 0.02 0.14 0.18 -0.01 -0.02 -0.17 48 1 -0.04 -0.00 0.08 -0.09 -0.16 0.09 0.06 0.07 -0.11 49 1 -0.12 -0.01 0.18 -0.02 -0.10 -0.18 0.02 0.06 -0.02 50 1 -0.06 -0.10 0.11 0.04 0.18 -0.07 -0.08 0.01 -0.01 51 1 -0.08 0.08 -0.16 -0.03 0.02 0.00 -0.03 -0.01 0.03 52 1 -0.04 0.22 -0.08 -0.10 0.02 0.01 0.02 0.00 0.03 53 1 -0.08 0.07 -0.09 -0.03 -0.01 -0.17 -0.03 -0.04 0.10 54 6 -0.02 -0.00 -0.01 0.05 -0.10 -0.07 -0.06 -0.09 0.07 55 1 -0.03 0.01 0.00 0.08 -0.16 -0.13 -0.06 -0.12 0.08 56 1 0.02 0.00 -0.04 -0.02 -0.08 -0.10 -0.08 -0.08 0.04 57 1 -0.03 -0.04 -0.02 0.11 -0.10 -0.01 -0.07 -0.09 0.06 58 1 -0.02 0.02 -0.01 -0.03 -0.02 0.00 -0.07 -0.01 0.05 59 1 -0.07 0.03 0.02 -0.00 -0.05 -0.07 0.04 -0.01 0.06 60 1 -0.00 -0.05 0.01 0.04 -0.01 -0.04 -0.06 0.04 0.05 61 1 -0.01 -0.03 0.07 0.04 -0.01 -0.06 -0.03 0.03 0.00 62 1 -0.03 -0.00 -0.00 0.04 -0.01 0.00 -0.05 0.03 -0.02 63 35 0.10 0.01 -0.02 0.02 0.01 0.02 0.00 0.01 -0.05 64 6 -0.02 0.02 -0.01 -0.01 -0.01 -0.02 0.06 0.10 0.01 65 1 -0.02 0.05 0.01 -0.00 -0.05 -0.04 0.06 0.17 0.01 66 1 0.02 0.01 -0.03 -0.05 -0.00 0.01 0.12 0.08 0.04 67 1 -0.05 -0.01 -0.02 0.04 0.02 -0.01 0.03 0.09 0.00 68 1 -0.00 0.01 -0.05 -0.04 -0.02 -0.03 -0.03 0.02 -0.13 69 1 -0.03 0.03 -0.04 -0.08 -0.02 -0.04 -0.04 0.11 -0.11 70 1 -0.05 0.04 0.01 -0.09 0.01 0.02 -0.07 0.19 -0.02 71 1 -0.02 0.02 -0.02 -0.09 0.01 0.02 -0.04 0.12 -0.18 72 1 0.04 -0.01 0.02 -0.02 0.03 0.04 0.13 -0.03 -0.02 73 8 -0.02 -0.03 0.07 -0.05 0.04 0.08 -0.02 -0.06 0.13 74 1 -0.01 -0.03 0.07 -0.08 0.04 0.10 0.02 -0.06 0.10 75 1 -0.03 -0.00 0.04 -0.00 0.02 0.01 -0.03 -0.00 0.04 76 1 0.01 -0.02 0.04 0.01 0.05 0.02 0.01 -0.03 0.04 10 11 12 A A A Frequencies -- 103.4103 119.7105 123.4814 Red. masses -- 7.4592 5.3005 2.1176 Frc consts -- 0.0470 0.0448 0.0190 IR Inten -- 0.4260 0.8009 0.0772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.12 0.04 -0.01 -0.02 0.00 -0.03 0.00 2 6 -0.09 0.14 -0.03 0.01 0.00 -0.06 0.03 -0.02 -0.04 3 6 -0.08 0.13 -0.02 0.06 -0.09 0.03 0.04 0.02 -0.05 4 6 -0.07 0.02 0.04 0.04 -0.07 0.05 0.02 0.01 -0.01 5 6 -0.00 0.00 0.05 0.02 -0.05 -0.01 0.00 0.01 0.01 6 6 0.03 -0.01 0.08 0.03 -0.01 -0.02 -0.00 -0.00 0.01 7 35 0.08 -0.05 0.04 0.11 0.05 0.02 0.02 0.02 0.02 8 6 0.02 -0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 0.01 9 6 0.01 0.04 0.02 0.01 0.00 -0.04 -0.01 0.00 0.02 10 6 0.01 0.01 0.02 -0.01 -0.03 -0.04 -0.01 0.00 0.02 11 6 0.00 0.00 0.03 0.01 -0.04 -0.02 -0.01 0.01 0.01 12 6 -0.01 0.02 0.01 0.01 -0.06 -0.01 -0.02 -0.01 0.01 13 1 -0.01 0.02 0.00 0.01 -0.07 0.01 -0.02 -0.01 0.02 14 1 -0.03 0.03 0.02 0.02 -0.08 -0.03 -0.02 -0.01 0.01 15 6 -0.00 0.02 -0.00 -0.00 -0.05 -0.00 -0.02 -0.01 -0.00 16 1 -0.01 0.03 -0.01 0.01 -0.05 0.01 -0.02 -0.01 -0.00 17 1 0.01 0.02 -0.01 -0.01 -0.05 0.00 -0.01 -0.01 -0.00 18 6 0.00 0.02 0.00 -0.03 -0.05 -0.00 -0.02 -0.01 -0.00 19 6 0.01 0.02 0.01 -0.03 -0.05 -0.02 -0.01 -0.01 0.02 20 1 0.02 0.03 0.01 -0.05 -0.06 -0.02 -0.01 -0.02 0.01 21 6 0.01 0.03 -0.00 -0.05 -0.06 0.01 0.01 -0.02 0.02 22 1 0.02 0.03 -0.00 -0.09 -0.06 -0.01 0.05 -0.04 0.03 23 6 0.01 0.03 -0.01 -0.05 -0.09 0.07 0.01 -0.01 -0.04 24 6 0.01 0.02 0.00 -0.05 -0.05 0.01 -0.02 -0.02 -0.02 25 1 -0.00 0.03 0.01 -0.04 -0.08 -0.02 -0.02 -0.01 -0.01 26 6 0.01 0.01 0.01 -0.07 -0.01 0.00 -0.03 -0.05 -0.03 27 6 0.03 0.00 0.01 -0.09 0.01 0.03 -0.00 -0.06 -0.03 28 1 0.03 0.00 0.01 -0.08 -0.01 0.04 0.02 -0.07 -0.04 29 1 0.03 -0.00 0.02 -0.11 0.04 -0.00 -0.02 -0.09 -0.05 30 1 0.03 0.01 0.00 -0.11 0.02 0.07 0.00 -0.05 -0.02 31 6 0.00 -0.00 0.02 -0.06 -0.00 -0.01 -0.06 -0.08 -0.01 32 6 0.00 -0.01 0.02 -0.11 -0.09 -0.05 0.04 0.17 0.09 33 6 0.00 -0.01 0.01 -0.08 0.05 0.01 -0.04 -0.03 -0.01 34 6 0.00 -0.00 0.00 -0.08 0.05 0.01 -0.04 -0.00 -0.01 35 6 0.02 0.00 -0.01 -0.09 0.04 0.01 -0.01 0.04 -0.02 36 1 0.03 -0.00 -0.01 -0.08 0.03 -0.02 -0.00 0.05 0.04 37 1 0.02 0.01 -0.02 -0.08 0.06 0.03 -0.02 0.01 -0.05 38 1 0.02 0.00 -0.01 -0.12 0.02 0.02 0.03 0.08 -0.05 39 6 -0.00 0.00 -0.00 -0.10 0.07 -0.00 -0.04 -0.03 0.01 40 1 -0.01 -0.00 0.01 -0.05 0.11 -0.01 -0.11 -0.09 0.02 41 1 -0.00 0.01 -0.01 -0.09 0.02 0.02 -0.05 0.04 -0.05 42 1 0.01 -0.00 -0.00 -0.15 0.08 -0.03 0.05 -0.05 0.05 43 1 -0.01 0.00 -0.00 -0.08 0.05 0.02 -0.06 0.00 -0.03 44 1 0.01 -0.02 0.02 -0.08 0.14 -0.04 -0.05 -0.20 0.09 45 1 0.01 -0.02 0.01 -0.03 0.05 0.12 -0.09 -0.06 -0.19 46 1 0.00 -0.00 0.02 -0.17 -0.22 0.04 0.18 0.42 -0.09 47 1 0.00 -0.01 0.02 -0.13 -0.13 -0.21 0.03 0.28 0.41 48 1 -0.00 -0.01 0.02 -0.01 0.04 -0.05 -0.22 -0.21 0.11 49 1 -0.01 -0.00 0.01 -0.08 0.03 0.06 -0.01 -0.18 -0.21 50 1 0.01 0.01 0.01 -0.06 -0.00 -0.01 -0.04 -0.05 -0.03 51 1 0.00 0.03 -0.03 -0.00 -0.07 0.14 -0.02 -0.01 -0.08 52 1 0.02 0.05 -0.02 -0.09 -0.16 0.08 0.05 0.03 -0.06 53 1 0.00 0.02 -0.00 -0.01 -0.05 -0.01 -0.01 -0.01 0.05 54 6 0.00 0.03 0.00 -0.02 -0.06 -0.01 -0.04 -0.01 0.00 55 1 0.00 0.03 0.00 -0.01 -0.08 -0.03 -0.04 -0.01 0.01 56 1 0.01 0.02 0.01 -0.06 -0.05 -0.01 -0.04 -0.01 0.00 57 1 0.00 0.03 0.00 -0.00 -0.04 0.01 -0.05 -0.01 -0.01 58 1 0.02 0.00 0.03 0.01 -0.02 -0.01 -0.01 0.00 0.01 59 1 0.00 0.00 0.01 0.00 -0.04 -0.05 -0.00 0.01 0.02 60 1 0.03 0.07 0.04 0.02 0.03 -0.03 -0.02 0.01 0.02 61 1 0.00 0.05 -0.02 0.02 0.01 -0.08 -0.01 0.00 0.01 62 1 0.02 0.03 0.05 0.02 -0.02 -0.02 -0.02 0.01 -0.00 63 35 -0.06 -0.13 -0.08 0.01 0.05 0.05 0.01 0.01 -0.00 64 6 0.00 0.01 0.05 -0.01 -0.09 -0.02 0.00 0.02 0.02 65 1 -0.01 0.16 0.14 -0.00 -0.19 -0.06 -0.00 0.06 0.04 66 1 0.17 -0.04 -0.02 -0.11 -0.05 -0.01 0.04 0.01 0.01 67 1 -0.14 -0.10 0.02 0.07 -0.04 -0.00 -0.03 0.01 0.00 68 1 -0.14 -0.01 0.04 0.03 -0.03 0.08 0.00 0.01 -0.01 69 1 -0.06 -0.01 0.05 0.06 -0.10 0.07 0.04 0.02 0.00 70 1 -0.01 0.20 -0.00 0.10 -0.17 -0.03 0.05 0.04 -0.03 71 1 -0.14 0.15 -0.08 0.06 -0.11 0.11 0.04 0.02 -0.08 72 1 -0.23 0.03 -0.10 -0.13 -0.00 -0.04 0.03 -0.04 -0.06 73 8 -0.06 0.37 -0.13 0.05 0.10 -0.20 0.03 -0.03 -0.06 74 1 -0.17 0.43 -0.27 0.01 0.12 -0.25 0.06 -0.02 -0.10 75 1 0.01 0.14 0.20 0.05 0.01 -0.01 -0.01 -0.01 0.02 76 1 0.06 -0.00 0.16 0.03 -0.02 -0.03 -0.00 -0.06 0.01 13 14 15 A A A Frequencies -- 133.5537 135.6051 142.5706 Red. masses -- 2.4664 2.5421 3.1235 Frc consts -- 0.0259 0.0275 0.0374 IR Inten -- 0.7692 0.3473 1.2089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.02 -0.02 -0.01 0.02 -0.00 -0.05 0.02 2 6 0.03 -0.02 -0.04 -0.00 -0.01 0.01 0.02 -0.03 -0.08 3 6 0.02 0.07 -0.09 0.03 -0.03 0.04 -0.01 0.09 -0.15 4 6 0.01 0.04 -0.04 0.02 0.01 0.03 -0.02 0.02 -0.07 5 6 -0.00 0.02 0.01 -0.02 0.02 0.01 -0.01 0.00 -0.01 6 6 -0.00 -0.01 0.02 -0.02 0.00 0.02 -0.00 -0.02 0.01 7 35 -0.02 0.00 0.04 0.00 -0.04 -0.01 -0.01 0.04 0.08 8 6 -0.00 -0.00 0.02 -0.02 0.00 0.02 0.00 -0.02 0.00 9 6 0.00 -0.00 0.01 -0.02 0.02 0.02 0.01 -0.03 -0.02 10 6 -0.00 0.01 0.01 -0.03 0.07 -0.00 -0.00 -0.03 -0.03 11 6 -0.00 0.01 0.01 -0.02 0.06 0.00 -0.00 -0.02 -0.02 12 6 -0.02 0.00 0.01 -0.03 0.06 0.01 -0.01 -0.01 -0.04 13 1 -0.02 -0.00 0.02 -0.06 0.07 -0.02 -0.00 -0.01 -0.04 14 1 -0.02 -0.01 0.00 -0.00 0.09 0.02 -0.02 -0.01 -0.03 15 6 -0.02 -0.01 -0.01 -0.05 0.00 0.05 -0.00 -0.01 -0.04 16 1 -0.02 -0.02 -0.01 -0.02 -0.05 0.09 -0.01 -0.01 -0.05 17 1 -0.02 -0.00 -0.00 -0.12 0.02 0.08 -0.00 -0.02 -0.05 18 6 -0.01 -0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.04 19 6 0.00 0.02 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 -0.05 20 1 0.01 0.03 -0.00 -0.03 0.15 0.05 0.01 0.00 -0.03 21 6 0.02 0.03 -0.04 0.01 0.12 -0.12 -0.03 0.00 -0.07 22 1 0.00 0.07 -0.05 -0.13 0.32 -0.18 -0.11 0.07 -0.10 23 6 0.02 -0.02 -0.02 0.02 -0.08 0.12 -0.03 -0.05 0.04 24 6 -0.00 -0.02 -0.03 -0.01 -0.05 0.04 -0.01 -0.01 -0.01 25 1 -0.00 -0.02 -0.03 -0.01 -0.09 -0.01 -0.01 -0.04 -0.04 26 6 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 0.04 0.04 27 6 0.04 0.01 0.07 -0.05 -0.03 -0.02 -0.04 0.05 0.00 28 1 0.12 -0.10 0.13 0.00 -0.03 -0.05 -0.13 0.11 -0.01 29 1 -0.01 0.04 0.01 -0.09 -0.04 -0.07 0.02 0.07 0.07 30 1 0.04 0.11 0.18 -0.08 -0.03 0.02 -0.03 -0.03 -0.07 31 6 -0.05 -0.13 -0.07 0.02 0.00 -0.02 0.04 0.13 0.07 32 6 -0.02 -0.06 -0.04 0.02 0.06 -0.03 -0.01 -0.02 0.01 33 6 0.05 0.14 0.06 0.01 0.02 -0.05 -0.04 -0.10 -0.02 34 6 0.02 0.04 0.02 0.02 -0.01 -0.02 -0.02 -0.03 -0.00 35 6 -0.01 -0.04 -0.01 -0.03 -0.01 0.03 0.01 0.03 -0.00 36 1 -0.07 -0.03 -0.04 -0.08 0.01 0.04 0.07 0.01 0.00 37 1 -0.02 -0.08 -0.01 -0.02 -0.06 0.06 0.02 0.09 0.00 38 1 0.02 -0.08 0.02 -0.03 0.01 0.01 -0.03 0.04 -0.00 39 6 -0.09 0.05 0.01 0.04 -0.03 0.00 0.05 -0.02 -0.01 40 1 0.04 0.17 -0.02 0.06 -0.04 -0.02 -0.04 -0.09 0.01 41 1 -0.10 -0.15 0.07 0.05 -0.04 0.02 0.05 0.12 -0.05 42 1 -0.29 0.13 -0.02 0.04 -0.02 0.01 0.19 -0.07 -0.00 43 1 0.09 0.01 0.01 0.05 -0.02 -0.02 -0.08 0.00 0.01 44 1 0.09 0.32 -0.05 0.00 -0.00 -0.04 -0.07 -0.18 0.03 45 1 0.08 0.18 0.26 -0.01 0.02 -0.08 -0.04 -0.12 -0.11 46 1 0.04 -0.18 0.03 0.04 0.10 -0.06 -0.12 -0.03 0.04 47 1 -0.11 -0.05 -0.14 0.01 0.08 0.02 0.06 -0.07 -0.03 48 1 -0.08 -0.21 -0.00 0.01 -0.00 -0.01 0.13 0.25 -0.03 49 1 -0.06 -0.16 -0.18 0.06 -0.01 -0.02 0.03 0.20 0.23 50 1 -0.03 0.05 -0.09 -0.03 -0.04 0.02 0.08 0.01 0.06 51 1 0.05 -0.02 0.00 0.23 -0.08 0.30 0.05 -0.03 0.14 52 1 -0.00 -0.04 -0.01 -0.17 -0.27 0.20 -0.12 -0.13 0.08 53 1 0.05 0.02 -0.08 0.19 0.09 -0.31 0.03 -0.02 -0.15 54 6 0.01 -0.02 -0.03 0.06 -0.03 -0.01 0.03 -0.02 -0.05 55 1 0.02 -0.02 -0.05 0.04 0.06 0.02 0.02 -0.01 -0.05 56 1 0.00 -0.01 -0.03 0.18 -0.04 -0.06 0.05 -0.02 -0.06 57 1 0.03 -0.02 -0.01 0.01 -0.14 -0.03 0.02 -0.05 -0.05 58 1 -0.01 0.01 0.01 -0.01 0.07 0.01 -0.00 -0.03 -0.03 59 1 -0.01 0.01 0.01 -0.06 0.07 0.01 -0.01 -0.03 -0.03 60 1 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.03 -0.02 -0.02 61 1 -0.01 -0.00 0.02 -0.04 0.01 0.05 0.02 -0.03 -0.03 62 1 -0.00 0.01 0.01 -0.03 0.01 0.02 0.02 -0.01 0.01 63 35 0.01 -0.02 -0.01 0.02 0.00 -0.01 0.02 -0.02 0.01 64 6 0.00 0.06 0.03 -0.05 -0.00 0.00 -0.01 0.05 0.02 65 1 -0.01 0.15 0.08 -0.05 -0.02 0.02 -0.02 0.17 0.09 66 1 0.09 0.03 0.02 -0.06 0.00 -0.02 0.10 0.02 0.02 67 1 -0.07 0.02 0.00 -0.05 -0.02 0.00 -0.11 0.01 -0.02 68 1 -0.02 0.01 -0.04 0.05 0.03 0.03 -0.09 -0.01 -0.07 69 1 0.03 0.06 -0.02 0.02 0.02 0.03 0.02 0.04 -0.04 70 1 0.03 0.14 -0.04 0.02 -0.07 0.02 0.01 0.21 -0.09 71 1 0.02 0.08 -0.17 0.05 -0.04 0.08 -0.03 0.11 -0.28 72 1 0.09 -0.06 -0.08 -0.04 -0.01 0.02 0.10 -0.09 -0.13 73 8 0.02 -0.06 -0.00 0.02 -0.00 -0.05 0.00 -0.05 -0.01 74 1 0.06 -0.05 -0.06 0.02 -0.00 -0.05 0.05 -0.04 -0.11 75 1 -0.03 -0.01 0.05 -0.02 -0.01 0.03 -0.04 -0.01 0.07 76 1 -0.00 -0.08 0.03 -0.02 -0.02 0.02 0.00 -0.13 0.04 16 17 18 A A A Frequencies -- 159.2497 177.1507 194.2835 Red. masses -- 4.1175 7.7422 4.1951 Frc consts -- 0.0615 0.1432 0.0933 IR Inten -- 0.3277 0.3138 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.04 -0.01 0.03 -0.08 0.04 -0.02 -0.02 2 6 -0.05 -0.06 -0.05 -0.04 0.02 -0.02 -0.00 0.01 -0.03 3 6 -0.02 -0.03 -0.03 -0.05 -0.01 -0.03 -0.06 0.03 -0.09 4 6 -0.04 -0.02 0.01 -0.04 -0.02 -0.03 -0.04 -0.07 -0.05 5 6 -0.07 -0.01 0.01 -0.01 -0.01 -0.07 0.04 -0.08 -0.02 6 6 -0.06 -0.03 0.01 -0.00 -0.01 -0.06 0.04 -0.04 -0.03 7 35 0.05 -0.01 0.03 0.01 0.17 -0.04 -0.01 -0.05 0.07 8 6 -0.07 -0.00 -0.01 0.00 -0.06 0.02 0.02 -0.02 -0.06 9 6 -0.07 -0.01 0.01 -0.00 -0.08 0.04 0.01 -0.02 -0.07 10 6 -0.06 -0.01 0.01 -0.03 -0.02 0.01 0.02 -0.06 -0.04 11 6 -0.06 0.00 -0.00 -0.01 -0.01 -0.06 0.06 -0.08 -0.03 12 6 -0.06 0.02 -0.01 0.01 0.07 -0.06 0.08 0.02 -0.05 13 1 -0.06 0.03 -0.03 0.01 0.10 -0.17 0.12 0.03 -0.13 14 1 -0.05 0.04 0.00 0.07 0.16 -0.02 0.07 0.08 -0.01 15 6 -0.05 -0.01 0.01 -0.01 0.01 0.05 0.07 0.05 -0.03 16 1 -0.05 -0.02 0.02 0.04 0.00 0.09 0.09 0.11 -0.03 17 1 -0.08 -0.01 0.01 -0.10 -0.00 0.05 0.09 0.02 -0.06 18 6 -0.03 -0.01 0.02 -0.01 0.00 0.07 0.03 0.03 0.04 19 6 -0.05 -0.01 0.02 -0.04 0.02 0.03 -0.00 0.00 -0.00 20 1 -0.05 -0.01 0.02 -0.04 0.06 0.07 0.00 0.03 0.02 21 6 -0.06 -0.00 0.02 -0.08 0.07 -0.03 -0.05 0.04 -0.03 22 1 0.01 -0.06 0.04 -0.09 0.12 -0.04 -0.09 0.09 -0.05 23 6 -0.06 0.10 -0.10 -0.07 0.09 -0.01 -0.04 0.06 0.04 24 6 -0.01 0.03 0.02 -0.03 0.02 0.09 -0.01 0.03 0.09 25 1 -0.01 0.08 0.08 -0.04 0.07 0.15 -0.03 0.05 0.11 26 6 0.02 0.01 0.03 -0.05 -0.05 0.06 -0.04 -0.06 0.06 27 6 0.02 0.02 0.05 -0.04 -0.09 -0.01 -0.00 -0.12 -0.04 28 1 -0.04 0.03 0.06 0.05 -0.08 -0.05 0.16 -0.13 -0.11 29 1 0.05 0.04 0.08 -0.10 -0.14 -0.07 -0.11 -0.21 -0.15 30 1 0.02 -0.00 0.01 -0.06 -0.06 0.05 -0.03 -0.06 0.05 31 6 0.07 0.01 0.01 0.00 -0.06 -0.00 -0.01 -0.06 0.01 32 6 0.08 -0.00 -0.02 0.02 0.05 -0.04 -0.02 0.04 -0.04 33 6 0.13 0.04 -0.02 0.06 0.08 -0.06 0.01 0.06 -0.06 34 6 0.14 -0.04 -0.01 0.07 -0.00 -0.04 0.01 0.02 -0.04 35 6 0.09 -0.09 0.01 -0.03 -0.04 0.03 -0.08 0.01 0.03 36 1 0.03 -0.08 -0.00 -0.15 0.01 0.06 -0.20 0.07 0.10 37 1 0.09 -0.15 0.02 -0.03 -0.17 0.08 -0.08 -0.13 0.08 38 1 0.11 -0.10 0.01 -0.00 -0.00 0.00 -0.05 0.07 -0.02 39 6 0.14 -0.06 0.00 0.08 -0.04 -0.01 0.02 -0.01 -0.02 40 1 0.19 -0.05 -0.03 0.16 -0.03 -0.06 0.08 -0.00 -0.05 41 1 0.15 -0.11 0.04 0.10 -0.12 0.06 0.03 -0.07 0.04 42 1 0.09 -0.04 -0.00 0.01 -0.01 -0.00 -0.04 0.01 -0.01 43 1 0.20 -0.06 -0.01 0.14 -0.03 -0.04 0.05 -0.00 -0.05 44 1 0.17 0.09 -0.05 0.09 0.11 -0.08 0.01 0.07 -0.07 45 1 0.13 0.06 0.06 0.06 0.09 -0.01 0.00 0.06 -0.04 46 1 0.07 -0.04 0.01 0.04 0.06 -0.06 -0.00 0.07 -0.06 47 1 0.05 -0.01 -0.06 -0.05 0.09 -0.01 -0.07 0.08 -0.00 48 1 0.09 0.01 0.00 -0.00 -0.11 0.04 -0.02 -0.10 0.04 49 1 0.08 0.01 0.03 0.05 -0.10 -0.05 0.03 -0.09 -0.03 50 1 0.02 0.02 0.03 -0.11 -0.07 0.09 -0.11 -0.09 0.10 51 1 -0.18 0.07 -0.24 -0.08 0.06 -0.09 -0.02 0.04 0.02 52 1 0.03 0.27 -0.13 -0.08 0.19 -0.00 -0.09 0.09 0.06 53 1 -0.15 -0.01 0.08 -0.09 0.03 -0.09 -0.05 0.01 -0.09 54 6 -0.04 -0.01 0.02 0.02 0.02 0.08 0.08 0.09 0.08 55 1 -0.04 -0.02 0.02 -0.01 0.11 0.13 0.08 0.15 0.07 56 1 -0.06 -0.01 0.02 0.12 -0.00 0.07 0.12 0.07 0.12 57 1 -0.04 -0.00 0.02 -0.04 -0.05 0.04 0.07 0.09 0.07 58 1 -0.05 -0.01 -0.01 0.00 -0.05 -0.09 0.08 -0.09 -0.04 59 1 -0.05 0.00 0.02 -0.06 0.00 0.04 0.02 -0.09 -0.07 60 1 -0.08 -0.02 0.01 0.02 -0.10 0.01 -0.00 -0.00 -0.05 61 1 -0.07 -0.02 0.02 -0.01 -0.09 0.06 0.03 -0.02 -0.09 62 1 -0.09 0.02 -0.02 0.00 -0.13 0.02 0.02 -0.02 -0.06 63 35 0.01 0.07 -0.01 0.05 -0.15 0.08 -0.02 0.07 -0.01 64 6 -0.11 -0.02 0.01 0.01 -0.05 -0.10 0.07 -0.06 -0.02 65 1 -0.12 -0.00 0.06 0.01 -0.06 -0.12 0.08 -0.09 -0.06 66 1 -0.09 -0.02 -0.00 0.01 -0.05 -0.12 0.03 -0.05 0.02 67 1 -0.15 -0.03 -0.01 0.02 -0.08 -0.08 0.12 -0.03 -0.00 68 1 -0.05 -0.01 0.02 -0.06 -0.01 -0.01 -0.11 -0.09 -0.04 69 1 -0.01 -0.01 0.02 -0.04 -0.06 -0.02 -0.02 -0.10 -0.03 70 1 -0.00 -0.03 -0.03 -0.05 -0.03 -0.04 -0.03 0.11 -0.06 71 1 -0.01 -0.03 -0.05 -0.06 -0.02 -0.01 -0.11 0.05 -0.16 72 1 -0.09 -0.10 -0.07 -0.01 0.04 -0.00 0.05 -0.02 -0.06 73 8 -0.03 -0.03 -0.12 -0.05 0.01 0.02 -0.04 0.05 0.08 74 1 -0.00 -0.02 -0.21 -0.07 0.00 0.07 -0.10 0.06 0.11 75 1 -0.11 -0.03 0.10 0.03 -0.00 -0.12 0.06 0.00 -0.02 76 1 -0.04 -0.15 0.07 -0.02 0.08 -0.10 0.05 -0.00 -0.02 19 20 21 A A A Frequencies -- 203.1254 222.2129 227.3773 Red. masses -- 2.8590 2.3291 1.4667 Frc consts -- 0.0695 0.0678 0.0447 IR Inten -- 0.5519 0.2084 0.5377 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.04 -0.04 0.01 0.02 0.01 -0.02 2 6 0.03 0.01 0.03 -0.05 -0.03 -0.02 0.01 0.01 0.00 3 6 0.04 -0.01 0.04 -0.05 -0.01 -0.02 -0.00 -0.02 0.00 4 6 0.04 0.06 -0.02 -0.04 -0.04 0.02 0.01 0.02 -0.06 5 6 -0.02 0.06 -0.03 -0.02 -0.03 0.00 -0.00 0.02 -0.04 6 6 0.01 0.02 0.01 -0.03 -0.02 -0.01 0.01 -0.00 -0.02 7 35 -0.03 -0.02 0.03 0.01 0.01 -0.01 -0.00 -0.01 0.04 8 6 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 9 6 0.03 0.03 -0.04 -0.02 -0.03 0.03 0.00 0.00 -0.02 10 6 0.02 0.05 -0.06 0.01 -0.03 0.05 -0.01 0.02 -0.03 11 6 -0.01 0.07 -0.07 -0.00 -0.02 -0.00 -0.00 0.02 -0.04 12 6 -0.01 0.06 -0.07 0.00 0.08 -0.03 0.02 -0.00 -0.01 13 1 -0.06 0.09 -0.13 -0.03 0.12 -0.19 0.02 -0.01 0.02 14 1 0.06 0.12 -0.05 0.05 0.22 0.04 0.05 -0.03 -0.03 15 6 -0.02 -0.05 0.02 -0.01 -0.03 0.05 0.00 0.00 0.03 16 1 0.02 -0.11 0.07 0.02 -0.07 0.09 0.03 -0.01 0.05 17 1 -0.13 -0.07 0.04 -0.10 -0.04 0.06 -0.02 0.02 0.05 18 6 0.03 -0.06 0.02 0.04 -0.03 0.05 -0.01 0.01 0.01 19 6 0.01 -0.03 -0.02 0.04 -0.01 0.05 -0.02 0.01 -0.00 20 1 -0.06 -0.06 -0.04 0.04 0.01 0.07 -0.03 0.00 -0.01 21 6 0.00 -0.07 0.07 0.05 0.01 -0.00 -0.02 0.00 0.02 22 1 0.09 -0.22 0.11 0.07 0.06 -0.00 -0.02 -0.02 0.02 23 6 -0.01 0.05 -0.08 0.06 0.01 -0.02 -0.02 0.00 0.02 24 6 0.01 -0.02 0.05 0.06 0.00 0.01 -0.01 0.01 0.01 25 1 0.01 0.03 0.11 0.12 0.02 0.02 -0.00 0.01 -0.00 26 6 -0.00 -0.02 0.05 0.04 0.04 -0.04 -0.02 0.01 -0.01 27 6 -0.01 -0.03 0.04 0.09 0.03 -0.03 -0.04 0.01 -0.03 28 1 0.03 -0.04 0.04 0.03 0.05 -0.02 -0.09 0.04 -0.03 29 1 -0.03 -0.04 0.02 0.14 0.00 0.04 -0.01 0.02 0.00 30 1 -0.01 -0.01 0.07 0.14 0.02 -0.12 -0.04 -0.03 -0.06 31 6 0.02 0.02 0.04 0.02 0.02 -0.05 -0.01 -0.01 -0.03 32 6 -0.03 0.03 -0.04 0.02 0.00 -0.02 0.02 0.01 0.00 33 6 -0.03 0.03 -0.06 -0.05 -0.03 0.01 0.00 -0.02 0.01 34 6 -0.03 0.02 -0.03 -0.05 0.01 0.02 0.01 -0.01 0.02 35 6 -0.10 0.04 0.03 -0.00 0.05 -0.00 0.06 0.00 -0.02 36 1 -0.19 0.09 0.10 0.17 -0.05 -0.14 0.31 -0.17 -0.27 37 1 -0.10 -0.08 0.07 0.04 0.29 0.04 0.13 0.37 0.05 38 1 -0.08 0.11 -0.02 -0.17 -0.04 0.07 -0.19 -0.19 0.13 39 6 -0.01 0.01 -0.02 -0.09 0.02 0.01 -0.00 -0.03 0.02 40 1 0.00 -0.00 -0.03 0.04 0.12 -0.02 0.19 0.08 -0.06 41 1 -0.00 -0.00 -0.00 -0.09 -0.14 0.08 0.02 -0.24 0.15 42 1 -0.02 0.01 -0.02 -0.26 0.09 -0.02 -0.23 0.06 -0.02 43 1 -0.01 0.01 -0.04 -0.09 0.02 0.02 -0.00 -0.01 0.01 44 1 -0.04 0.02 -0.05 -0.09 -0.07 0.03 -0.00 -0.03 0.02 45 1 -0.03 0.03 -0.06 -0.06 -0.04 -0.05 -0.01 -0.02 -0.01 46 1 -0.08 0.03 -0.03 0.03 0.02 -0.03 0.05 0.03 -0.02 47 1 -0.04 0.02 -0.05 0.06 -0.01 0.01 0.03 0.02 0.05 48 1 0.05 0.06 0.01 0.02 0.01 -0.04 -0.03 -0.04 -0.00 49 1 0.05 0.03 0.09 0.01 0.02 -0.06 -0.01 -0.02 -0.06 50 1 0.01 -0.04 0.06 0.03 0.05 -0.05 -0.03 0.01 -0.01 51 1 -0.15 0.01 -0.26 0.05 0.01 -0.03 -0.01 0.01 0.04 52 1 0.12 0.23 -0.13 0.06 0.03 -0.02 -0.02 -0.01 0.03 53 1 -0.10 -0.03 0.21 0.05 -0.01 -0.04 -0.01 0.01 0.03 54 6 0.13 -0.10 -0.01 0.12 -0.03 0.05 -0.03 0.00 0.01 55 1 0.17 -0.10 -0.09 0.07 0.16 0.12 -0.04 -0.01 0.02 56 1 0.12 -0.09 -0.03 0.35 -0.06 0.03 -0.03 0.00 0.00 57 1 0.19 -0.13 0.06 0.01 -0.18 -0.00 -0.04 0.00 -0.01 58 1 -0.01 0.06 -0.08 0.02 -0.06 -0.04 -0.02 0.03 -0.03 59 1 0.05 0.08 -0.04 0.02 -0.02 0.05 -0.00 0.03 -0.02 60 1 0.06 0.01 -0.06 -0.05 -0.04 0.03 0.02 -0.01 -0.03 61 1 0.03 0.02 -0.02 -0.02 -0.04 0.04 -0.00 -0.00 -0.01 62 1 0.05 0.02 0.02 -0.03 -0.01 -0.02 0.01 -0.02 -0.01 63 35 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.00 64 6 -0.09 0.06 -0.01 -0.02 -0.05 -0.00 -0.02 0.03 -0.02 65 1 -0.10 -0.02 -0.01 -0.03 0.03 0.05 0.01 -0.20 -0.16 66 1 -0.17 0.08 0.00 0.06 -0.07 -0.04 -0.27 0.10 0.07 67 1 -0.06 0.11 -0.02 -0.09 -0.10 -0.02 0.19 0.19 0.03 68 1 0.11 0.07 -0.03 -0.09 -0.03 0.04 0.06 0.02 -0.09 69 1 0.01 0.09 -0.05 -0.02 -0.07 0.04 -0.03 0.06 -0.10 70 1 0.00 -0.07 0.02 -0.02 0.02 -0.01 -0.05 -0.08 -0.02 71 1 0.07 -0.03 0.10 -0.05 0.00 -0.06 0.02 -0.04 0.06 72 1 -0.00 0.01 0.03 -0.05 -0.05 -0.03 -0.00 0.02 0.01 73 8 0.05 0.01 -0.02 -0.06 -0.03 -0.02 0.00 0.03 0.01 74 1 0.05 0.01 -0.03 -0.04 -0.03 -0.05 -0.04 0.03 0.08 75 1 -0.01 0.01 0.04 -0.06 -0.02 0.03 0.04 0.00 -0.04 76 1 0.02 -0.01 0.04 -0.02 -0.05 0.02 0.01 0.03 -0.04 22 23 24 A A A Frequencies -- 233.3073 235.9205 249.6643 Red. masses -- 1.5081 1.9286 1.4346 Frc consts -- 0.0484 0.0632 0.0527 IR Inten -- 0.4269 0.0587 0.2398 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.05 -0.04 0.03 0.01 -0.00 0.00 2 6 0.04 0.01 0.01 -0.05 -0.03 -0.01 0.01 0.00 -0.01 3 6 0.04 0.03 0.01 -0.04 0.00 -0.02 0.01 0.02 -0.02 4 6 0.03 -0.01 0.06 -0.04 -0.01 0.00 0.00 -0.02 0.03 5 6 0.02 -0.00 0.03 -0.03 -0.01 0.01 0.00 -0.01 -0.01 6 6 0.01 0.02 0.02 -0.03 -0.02 0.01 0.01 0.00 -0.01 7 35 -0.01 -0.00 -0.03 0.00 0.01 -0.01 -0.01 -0.01 0.00 8 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 9 6 0.01 0.01 0.00 -0.00 0.03 -0.04 0.01 0.02 -0.03 10 6 0.00 -0.01 0.00 -0.00 0.04 -0.05 -0.00 0.03 -0.03 11 6 0.01 -0.01 0.02 -0.01 0.01 0.02 0.00 0.02 -0.03 12 6 -0.02 0.00 -0.01 0.01 -0.08 0.08 0.01 0.02 -0.02 13 1 -0.02 0.00 -0.02 0.06 -0.12 0.23 0.00 0.03 -0.03 14 1 -0.05 0.01 -0.00 -0.03 -0.22 -0.00 0.04 0.03 -0.02 15 6 -0.01 -0.00 -0.05 0.03 0.04 0.01 -0.00 -0.00 0.04 16 1 -0.02 0.03 -0.07 -0.01 0.04 -0.02 0.03 -0.04 0.07 17 1 0.02 -0.03 -0.08 0.11 0.07 0.02 -0.06 0.01 0.06 18 6 -0.01 -0.02 -0.01 0.02 0.06 -0.02 0.00 0.00 0.02 19 6 -0.01 -0.02 -0.01 0.01 0.04 -0.03 -0.01 0.02 -0.00 20 1 -0.00 -0.01 -0.01 -0.01 0.01 -0.07 -0.04 0.00 -0.01 21 6 -0.03 -0.01 -0.03 0.03 -0.00 0.06 -0.00 -0.01 0.04 22 1 -0.04 -0.00 -0.03 0.04 -0.10 0.08 0.01 -0.06 0.05 23 6 -0.04 0.01 -0.03 0.03 -0.01 0.05 -0.00 0.01 0.02 24 6 -0.02 -0.02 0.01 0.01 0.02 0.00 -0.00 0.01 0.02 25 1 -0.04 -0.00 0.03 -0.01 -0.00 -0.02 0.01 0.01 0.02 26 6 -0.02 -0.02 0.04 0.02 -0.01 0.02 -0.03 0.01 -0.02 27 6 -0.04 -0.02 0.04 0.06 -0.04 -0.03 -0.05 0.02 -0.03 28 1 -0.04 -0.02 0.03 0.32 -0.13 -0.07 0.08 -0.03 -0.05 29 1 -0.05 -0.00 0.02 -0.10 -0.12 -0.21 -0.15 0.02 -0.15 30 1 -0.06 -0.03 0.05 0.02 0.09 0.16 -0.11 0.07 0.09 31 6 0.00 0.01 0.04 0.01 0.02 0.03 -0.02 -0.01 -0.04 32 6 -0.01 0.02 -0.00 -0.00 0.02 -0.00 0.01 0.00 -0.01 33 6 0.00 0.00 -0.03 -0.01 -0.00 -0.02 0.00 0.03 0.03 34 6 0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.03 35 6 -0.01 0.02 0.00 -0.03 0.03 0.01 0.04 -0.05 -0.02 36 1 0.16 -0.09 -0.18 0.02 -0.01 -0.04 0.18 -0.16 -0.22 37 1 0.06 0.28 0.11 0.00 0.10 0.06 0.07 0.17 -0.01 38 1 -0.24 -0.10 0.10 -0.12 0.00 0.03 -0.09 -0.21 0.09 39 6 0.02 -0.04 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.03 40 1 0.27 0.09 -0.12 0.11 0.06 -0.06 -0.28 -0.19 0.14 41 1 0.05 -0.30 0.18 0.01 -0.14 0.08 -0.03 0.28 -0.16 42 1 -0.27 0.07 -0.05 -0.15 0.04 -0.03 0.33 -0.12 0.13 43 1 0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.00 -0.01 0.03 44 1 0.01 -0.02 -0.02 -0.02 -0.03 -0.01 0.02 0.07 0.01 45 1 0.00 -0.00 -0.05 -0.01 -0.01 -0.05 -0.01 0.05 0.08 46 1 -0.02 0.05 -0.02 -0.02 0.03 -0.01 0.03 -0.02 0.00 47 1 -0.01 0.03 0.02 -0.00 0.02 0.01 -0.00 0.00 -0.02 48 1 0.02 0.02 0.02 0.03 0.04 0.01 -0.03 -0.03 -0.02 49 1 0.03 0.01 0.06 0.03 0.02 0.06 -0.02 -0.02 -0.07 50 1 0.00 -0.04 0.05 0.00 -0.04 0.04 -0.06 0.02 -0.02 51 1 -0.05 -0.01 -0.06 0.04 0.00 0.07 -0.02 0.01 0.00 52 1 -0.03 0.05 -0.03 0.04 -0.04 0.04 0.02 0.02 0.01 53 1 -0.05 -0.02 -0.04 0.04 0.05 0.15 -0.02 0.02 0.09 54 6 -0.01 -0.01 -0.01 0.05 0.04 -0.03 0.03 -0.03 -0.01 55 1 0.00 -0.04 -0.03 0.15 -0.17 -0.23 0.07 -0.08 -0.07 56 1 -0.05 -0.00 -0.01 -0.24 0.08 0.01 -0.04 -0.01 -0.01 57 1 0.01 0.01 0.00 0.25 0.21 0.11 0.09 -0.01 0.05 58 1 0.03 -0.01 0.01 -0.05 0.07 0.07 0.01 0.04 -0.02 59 1 0.00 -0.02 -0.00 -0.00 0.02 -0.07 0.01 0.04 -0.03 60 1 0.01 0.02 0.01 0.04 0.04 -0.04 0.03 0.02 -0.04 61 1 0.03 0.02 -0.01 -0.03 0.03 -0.05 -0.00 0.02 -0.03 62 1 0.02 0.02 0.02 0.02 -0.00 0.01 0.02 -0.01 -0.00 63 35 -0.01 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.01 64 6 0.03 -0.02 0.02 -0.06 -0.02 0.01 -0.01 -0.05 -0.05 65 1 0.01 0.25 0.17 -0.06 -0.04 0.03 -0.04 0.12 0.08 66 1 0.31 -0.09 -0.09 -0.08 -0.01 -0.00 0.18 -0.10 -0.15 67 1 -0.21 -0.19 -0.04 -0.06 -0.01 0.00 -0.19 -0.20 -0.08 68 1 -0.01 0.00 0.08 -0.05 -0.02 0.00 -0.05 -0.00 0.06 69 1 0.05 -0.03 0.09 -0.03 -0.01 0.01 0.03 -0.06 0.06 70 1 0.07 0.08 0.03 -0.03 0.02 -0.01 0.04 0.06 -0.01 71 1 0.01 0.04 -0.03 -0.04 0.01 -0.05 -0.02 0.03 -0.06 72 1 0.05 0.01 0.01 -0.05 -0.05 -0.03 0.03 -0.01 -0.02 73 8 0.04 -0.00 0.02 -0.04 -0.04 -0.03 0.00 0.01 0.02 74 1 0.07 0.00 -0.04 -0.01 -0.03 -0.10 -0.00 0.01 0.02 75 1 -0.00 0.01 0.03 -0.08 -0.01 0.07 -0.01 0.01 0.02 76 1 0.02 0.00 0.03 -0.02 -0.08 0.06 0.02 -0.02 0.02 25 26 27 A A A Frequencies -- 254.8519 263.8239 267.2460 Red. masses -- 1.4470 1.8858 1.6275 Frc consts -- 0.0554 0.0773 0.0685 IR Inten -- 0.1577 3.3171 0.8380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.00 0.05 -0.10 0.01 -0.02 0.05 2 6 -0.01 -0.01 0.02 -0.00 0.03 -0.04 0.02 -0.02 0.03 3 6 -0.00 -0.02 0.03 -0.00 0.00 -0.03 0.01 -0.01 0.02 4 6 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.02 0.00 -0.02 5 6 -0.00 0.01 0.02 0.00 0.01 -0.02 0.00 0.00 -0.02 6 6 -0.01 -0.00 0.01 -0.01 0.02 -0.04 0.02 -0.01 0.01 7 35 0.00 0.01 -0.01 0.02 -0.02 0.03 -0.01 0.01 -0.01 8 6 -0.00 -0.00 0.01 -0.02 -0.01 0.01 0.02 -0.00 -0.01 9 6 0.00 -0.03 0.03 -0.03 -0.01 0.05 0.02 -0.01 -0.02 10 6 0.01 -0.05 0.05 -0.02 0.04 0.03 0.02 -0.02 -0.01 11 6 0.01 -0.03 0.02 -0.02 0.04 -0.00 0.01 -0.01 -0.04 12 6 -0.01 0.01 -0.02 -0.03 0.05 -0.01 0.02 0.01 -0.04 13 1 -0.02 0.02 -0.07 -0.07 0.06 -0.05 0.02 0.01 -0.07 14 1 -0.03 0.05 0.01 -0.01 0.08 0.01 0.04 0.03 -0.03 15 6 0.00 -0.01 -0.05 -0.04 -0.01 0.01 0.01 -0.02 0.01 16 1 -0.02 0.04 -0.08 -0.03 -0.04 0.03 0.04 -0.01 0.04 17 1 0.03 -0.05 -0.09 -0.09 -0.00 0.03 -0.03 -0.03 0.01 18 6 0.01 -0.03 0.01 -0.02 -0.01 -0.01 0.01 -0.02 0.04 19 6 0.02 -0.04 0.02 -0.00 0.02 0.01 0.00 -0.02 0.02 20 1 0.05 -0.01 0.05 -0.00 0.02 0.00 -0.01 -0.00 0.04 21 6 0.00 0.01 -0.06 0.05 0.00 0.01 -0.03 0.01 -0.02 22 1 -0.01 0.10 -0.08 0.08 -0.01 0.03 -0.05 0.06 -0.03 23 6 0.00 0.01 -0.04 0.04 -0.02 -0.04 -0.02 0.02 0.02 24 6 0.01 -0.02 0.00 -0.00 -0.02 -0.03 0.01 0.02 0.02 25 1 0.01 -0.00 0.02 -0.01 -0.03 -0.03 0.04 0.02 0.03 26 6 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.01 0.03 -0.03 27 6 0.02 -0.01 0.02 0.00 0.02 0.03 -0.04 0.04 -0.05 28 1 0.36 -0.16 -0.00 0.30 -0.13 0.03 0.23 -0.06 -0.09 29 1 -0.21 -0.04 -0.26 -0.20 0.01 -0.22 -0.24 0.01 -0.29 30 1 -0.07 0.18 0.32 -0.09 0.19 0.32 -0.14 0.15 0.20 31 6 0.01 0.03 0.02 0.02 0.04 0.03 0.00 0.01 -0.04 32 6 -0.01 0.02 -0.01 0.00 -0.00 0.02 0.02 -0.02 0.01 33 6 -0.01 0.03 -0.01 -0.01 -0.03 -0.00 -0.01 -0.07 0.03 34 6 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 0.04 35 6 -0.02 -0.01 -0.00 0.01 0.01 0.01 0.08 0.00 -0.00 36 1 0.09 -0.11 -0.18 -0.03 0.06 0.09 -0.01 0.10 0.22 37 1 0.03 0.19 0.07 -0.01 -0.07 -0.02 -0.00 -0.21 -0.16 38 1 -0.20 -0.14 0.09 0.07 0.08 -0.04 0.33 0.14 -0.12 39 6 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.03 0.01 40 1 -0.16 -0.12 0.06 0.12 0.08 -0.05 0.13 0.17 -0.02 41 1 -0.02 0.15 -0.09 0.02 -0.11 0.07 -0.01 -0.13 0.10 42 1 0.18 -0.08 0.07 -0.13 0.05 -0.06 -0.21 0.09 -0.07 43 1 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.03 -0.00 0.05 44 1 0.01 0.04 -0.02 -0.02 -0.07 0.02 -0.06 -0.13 0.07 45 1 -0.02 0.04 0.02 -0.00 -0.04 -0.05 -0.01 -0.09 -0.05 46 1 -0.03 0.00 0.01 -0.03 -0.00 0.02 0.05 -0.01 -0.00 47 1 -0.01 0.01 -0.04 0.02 -0.01 0.00 0.06 -0.03 0.03 48 1 0.03 0.07 -0.01 0.03 0.10 -0.01 -0.00 -0.00 -0.03 49 1 0.03 0.04 0.07 0.02 0.07 0.10 -0.02 0.01 -0.05 50 1 0.02 -0.02 0.02 0.05 -0.01 -0.00 -0.04 0.03 -0.02 51 1 0.02 -0.01 -0.05 0.03 -0.03 -0.07 -0.00 0.02 0.04 52 1 -0.02 0.02 -0.03 0.08 -0.01 -0.05 -0.05 0.01 0.03 53 1 0.00 -0.04 -0.15 0.05 0.02 0.05 -0.02 -0.02 -0.07 54 6 -0.01 0.01 0.04 -0.05 -0.04 -0.04 -0.03 -0.01 0.05 55 1 0.01 -0.02 0.01 -0.03 -0.12 -0.07 -0.00 -0.09 0.00 56 1 -0.07 0.01 0.07 -0.13 -0.02 -0.06 -0.14 -0.00 0.08 57 1 0.03 0.07 0.05 -0.00 -0.01 -0.01 0.03 0.07 0.08 58 1 0.01 -0.07 -0.01 -0.01 0.03 -0.01 0.01 -0.03 -0.05 59 1 0.02 -0.05 0.05 -0.04 0.06 0.06 0.04 -0.01 -0.01 60 1 -0.03 -0.04 0.04 -0.04 -0.04 0.02 0.01 -0.01 -0.02 61 1 0.02 -0.04 0.03 -0.04 -0.02 0.09 0.03 -0.01 -0.02 62 1 -0.02 0.01 -0.00 -0.05 -0.03 -0.01 0.02 0.00 -0.01 63 35 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 64 6 0.01 0.06 0.05 0.07 -0.05 -0.08 -0.05 0.02 0.01 65 1 0.02 -0.06 -0.03 0.07 -0.01 -0.11 -0.07 0.10 0.11 66 1 -0.13 0.09 0.15 0.12 -0.06 -0.13 0.04 -0.01 -0.02 67 1 0.13 0.18 0.07 0.06 -0.13 -0.04 -0.16 -0.02 -0.04 68 1 0.06 0.00 -0.06 -0.05 0.02 0.05 0.05 0.00 -0.03 69 1 -0.03 0.06 -0.06 0.02 -0.05 0.05 -0.00 0.02 -0.03 70 1 -0.03 -0.06 0.02 0.02 -0.01 -0.04 -0.00 -0.02 0.02 71 1 0.02 -0.03 0.07 -0.01 0.00 -0.02 0.02 -0.02 0.03 72 1 -0.04 0.00 0.03 0.03 0.08 -0.01 -0.00 -0.04 0.01 73 8 0.00 -0.00 -0.02 -0.02 -0.01 0.00 0.03 0.03 0.01 74 1 0.01 -0.00 -0.04 -0.13 -0.07 0.39 0.05 0.06 -0.14 75 1 0.00 -0.01 -0.01 0.08 0.02 -0.16 -0.04 -0.02 0.08 76 1 -0.01 0.01 -0.00 -0.05 0.11 -0.15 0.05 -0.06 0.08 28 29 30 A A A Frequencies -- 281.7054 284.5796 288.0125 Red. masses -- 1.2352 2.3879 1.8717 Frc consts -- 0.0578 0.1139 0.0915 IR Inten -- 70.2696 1.0292 29.7151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.04 0.06 -0.06 0.03 -0.04 0.04 2 6 -0.01 -0.01 -0.00 -0.04 0.03 0.00 0.04 -0.01 -0.06 3 6 0.01 -0.04 0.02 -0.02 0.03 0.04 0.03 0.02 -0.09 4 6 0.01 0.02 -0.02 -0.02 0.02 0.04 0.01 -0.04 0.03 5 6 -0.00 0.02 -0.01 -0.00 0.01 0.04 0.01 -0.05 0.06 6 6 -0.00 -0.00 -0.01 -0.03 0.02 0.01 0.02 -0.03 0.05 7 35 0.00 0.00 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.03 8 6 -0.00 -0.00 -0.01 -0.02 0.01 0.02 0.01 0.01 0.01 9 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.04 0.01 10 6 0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.00 0.01 0.01 11 6 -0.00 -0.01 -0.01 -0.00 -0.02 0.05 0.01 -0.01 0.04 12 6 0.01 -0.03 0.00 -0.02 0.03 0.01 -0.02 0.03 0.01 13 1 0.02 -0.04 0.05 -0.03 0.05 -0.05 -0.03 0.05 -0.05 14 1 -0.01 -0.07 -0.02 -0.05 0.08 0.05 -0.03 0.09 0.04 15 6 0.01 -0.00 -0.01 0.00 0.01 -0.06 -0.02 0.01 -0.01 16 1 0.01 0.02 -0.02 -0.05 0.06 -0.12 -0.03 0.01 -0.03 17 1 0.03 -0.01 -0.02 0.06 -0.03 -0.11 -0.01 -0.01 -0.02 18 6 0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 19 6 0.00 -0.01 0.01 -0.01 -0.02 -0.02 0.00 0.01 -0.00 20 1 0.01 -0.00 0.02 0.01 -0.02 -0.03 0.00 0.01 -0.01 21 6 -0.01 0.00 -0.02 -0.06 -0.02 -0.01 0.02 0.00 0.01 22 1 -0.03 0.04 -0.03 -0.07 -0.04 -0.01 0.04 -0.03 0.02 23 6 -0.01 0.01 0.01 -0.06 0.02 0.01 0.01 0.00 -0.03 24 6 0.01 0.01 0.01 -0.01 -0.00 0.03 -0.01 -0.02 0.00 25 1 0.02 0.01 0.01 0.00 0.01 0.04 -0.02 -0.01 0.01 26 6 0.01 0.00 -0.00 -0.04 0.01 -0.02 -0.02 -0.01 -0.00 27 6 0.02 -0.01 -0.01 -0.09 0.01 -0.05 -0.07 0.02 0.02 28 1 -0.05 0.03 -0.01 -0.18 0.07 -0.06 -0.06 -0.00 0.02 29 1 0.08 -0.02 0.06 -0.04 0.03 0.00 -0.10 0.06 -0.03 30 1 0.06 -0.05 -0.09 -0.09 -0.06 -0.12 -0.11 0.01 0.07 31 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.00 0.00 -0.00 32 6 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 33 6 -0.00 0.01 -0.00 -0.01 -0.02 0.02 -0.00 -0.01 0.01 34 6 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.01 0.01 35 6 -0.01 0.00 0.00 0.06 -0.02 -0.01 0.02 -0.01 -0.00 36 1 -0.00 -0.00 -0.01 0.05 0.01 0.06 0.02 0.00 0.02 37 1 -0.00 0.01 0.01 0.02 -0.08 -0.10 0.01 -0.03 -0.03 38 1 -0.02 -0.01 0.01 0.17 0.01 -0.04 0.06 0.01 -0.01 39 6 -0.01 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.01 40 1 -0.03 -0.01 0.01 0.01 0.04 0.02 0.02 0.02 -0.00 41 1 -0.01 0.02 -0.02 -0.01 -0.01 0.03 0.00 -0.02 0.02 42 1 0.01 -0.00 0.01 -0.04 0.02 0.00 -0.02 0.01 -0.01 43 1 -0.00 0.00 -0.00 -0.01 -0.00 0.04 -0.00 -0.00 0.01 44 1 -0.00 0.01 -0.01 -0.04 -0.04 0.03 -0.01 -0.02 0.01 45 1 -0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 46 1 0.01 0.00 -0.01 0.05 -0.00 -0.02 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.03 -0.01 0.01 0.00 -0.00 0.00 48 1 0.00 -0.02 0.00 -0.03 -0.04 -0.03 -0.01 0.01 -0.01 49 1 0.00 -0.01 -0.02 -0.02 -0.02 -0.09 0.00 0.01 0.01 50 1 -0.01 0.00 0.00 -0.07 0.01 -0.01 -0.01 -0.01 -0.01 51 1 0.01 0.01 0.03 -0.08 0.02 -0.01 -0.01 -0.01 -0.07 52 1 -0.03 -0.01 0.03 -0.06 0.06 0.01 0.04 0.04 -0.04 53 1 -0.01 -0.01 -0.05 -0.08 -0.02 -0.01 0.00 0.02 0.04 54 6 0.00 0.01 0.03 0.17 -0.00 -0.01 0.04 -0.01 -0.02 55 1 0.03 -0.04 -0.02 0.32 -0.15 -0.29 0.04 0.01 -0.03 56 1 -0.07 0.02 0.05 -0.07 0.02 0.04 0.06 -0.01 -0.03 57 1 0.05 0.07 0.05 0.42 0.11 0.20 0.04 -0.04 -0.01 58 1 -0.02 -0.01 -0.01 0.02 -0.02 0.04 0.05 -0.00 0.04 59 1 0.02 -0.01 0.00 -0.00 -0.04 -0.01 -0.01 -0.02 -0.01 60 1 -0.00 -0.02 -0.01 -0.01 0.03 0.03 0.01 0.07 0.03 61 1 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.05 -0.03 62 1 0.00 -0.00 -0.00 -0.02 0.02 0.03 0.00 0.02 0.01 63 35 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 64 6 -0.02 0.06 0.01 0.10 0.04 0.04 -0.05 -0.06 0.08 65 1 -0.05 0.25 0.15 0.13 0.01 -0.08 -0.03 -0.34 -0.03 66 1 0.18 -0.00 -0.04 0.05 0.05 0.11 -0.35 0.02 0.17 67 1 -0.22 -0.04 -0.06 0.22 0.09 0.09 0.15 0.12 0.12 68 1 0.07 0.02 -0.04 -0.03 0.02 0.04 -0.08 -0.07 0.04 69 1 -0.01 0.05 -0.05 -0.02 0.01 0.04 0.08 -0.04 0.07 70 1 -0.02 -0.08 0.01 -0.01 0.02 0.03 0.08 0.09 -0.07 71 1 0.03 -0.05 0.07 -0.01 0.02 0.04 -0.01 0.04 -0.17 72 1 -0.07 0.00 0.01 -0.04 0.08 0.04 0.08 -0.06 -0.10 73 8 0.00 0.01 -0.07 -0.03 -0.08 -0.05 0.02 0.05 0.02 74 1 -0.31 -0.09 0.77 0.05 -0.11 0.02 -0.23 -0.01 0.56 75 1 -0.02 -0.01 0.01 0.05 0.03 -0.12 -0.01 0.02 0.12 76 1 0.00 -0.02 0.01 -0.09 0.14 -0.11 0.04 -0.15 0.08 31 32 33 A A A Frequencies -- 294.2573 301.9857 306.2426 Red. masses -- 1.6144 2.1649 2.9443 Frc consts -- 0.0824 0.1163 0.1627 IR Inten -- 2.5057 3.2228 1.2483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.05 -0.05 0.01 0.01 0.10 -0.03 2 6 -0.00 -0.00 0.01 0.04 -0.04 0.01 0.07 0.09 -0.04 3 6 0.01 -0.00 0.02 0.02 -0.05 -0.02 0.05 0.08 -0.04 4 6 0.01 0.01 0.00 0.03 -0.02 -0.04 0.01 0.01 0.06 5 6 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.02 0.02 6 6 -0.00 -0.00 0.01 0.02 -0.03 -0.01 -0.00 0.05 0.02 7 35 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.02 -0.00 8 6 -0.01 0.00 0.01 -0.03 -0.03 0.01 0.01 0.04 0.04 9 6 -0.01 -0.02 0.01 -0.04 -0.08 0.09 0.01 0.05 -0.01 10 6 -0.02 -0.02 0.00 -0.03 -0.02 0.07 -0.02 -0.02 -0.01 11 6 -0.00 -0.02 0.02 -0.00 -0.00 0.01 -0.04 -0.00 -0.00 12 6 0.01 -0.00 0.01 -0.01 0.06 -0.02 -0.05 -0.01 0.00 13 1 0.02 0.00 -0.00 -0.03 0.08 -0.09 -0.06 -0.01 -0.01 14 1 0.01 0.01 0.02 -0.01 0.11 0.02 -0.03 -0.00 0.01 15 6 0.01 0.01 0.01 -0.02 0.01 0.01 -0.04 -0.04 0.00 16 1 0.01 -0.02 0.02 -0.01 -0.02 0.03 -0.05 -0.05 -0.00 17 1 0.00 0.04 0.04 -0.07 0.01 0.03 -0.05 -0.05 -0.00 18 6 -0.00 0.03 -0.04 -0.02 0.02 -0.01 -0.02 -0.04 0.03 19 6 -0.02 -0.01 -0.04 -0.02 0.01 0.01 -0.04 -0.07 0.01 20 1 0.01 -0.05 -0.08 0.03 -0.00 -0.01 -0.05 -0.06 0.02 21 6 -0.06 -0.05 0.06 -0.02 -0.00 0.03 -0.11 -0.04 -0.04 22 1 -0.07 -0.15 0.07 -0.04 -0.01 0.02 -0.16 0.02 -0.06 23 6 -0.06 0.00 0.06 -0.02 -0.01 0.05 -0.10 -0.01 0.05 24 6 -0.02 0.05 -0.01 -0.01 0.03 -0.02 0.00 0.03 0.00 25 1 -0.02 0.03 -0.04 -0.00 0.01 -0.04 0.06 0.02 -0.01 26 6 -0.01 0.04 0.00 0.00 0.02 -0.01 0.03 0.05 -0.02 27 6 0.05 0.00 -0.04 0.08 -0.02 -0.04 0.20 -0.03 -0.06 28 1 0.29 -0.07 -0.09 -0.01 0.03 -0.04 0.26 -0.03 -0.09 29 1 -0.11 -0.09 -0.21 0.16 -0.08 0.08 0.21 -0.18 -0.02 30 1 0.01 0.12 0.12 0.16 -0.05 -0.17 0.29 0.05 -0.13 31 6 -0.03 -0.00 0.01 -0.02 -0.00 0.01 0.02 0.02 -0.02 32 6 -0.02 -0.00 0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 33 6 0.01 0.00 0.01 0.01 0.02 -0.00 -0.00 0.00 -0.00 34 6 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 35 6 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.00 0.00 -0.00 37 1 0.01 -0.03 -0.03 -0.01 0.00 0.02 -0.00 0.01 0.01 38 1 0.04 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.00 0.01 39 6 0.03 -0.01 -0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 40 1 0.07 -0.00 -0.03 0.03 -0.02 -0.02 -0.05 0.00 0.02 41 1 0.04 -0.04 0.04 0.03 -0.01 0.01 -0.03 0.03 -0.03 42 1 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.01 43 1 0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.00 44 1 0.02 0.01 0.00 0.03 0.03 -0.01 -0.01 0.01 -0.01 45 1 0.01 0.01 0.02 0.01 0.02 0.03 -0.01 0.00 -0.01 46 1 -0.01 -0.00 0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 47 1 -0.03 0.01 0.01 -0.02 0.00 0.01 0.04 -0.01 -0.02 48 1 -0.04 -0.02 0.02 -0.02 -0.01 0.01 0.03 0.01 -0.02 49 1 -0.05 -0.01 -0.02 -0.03 -0.00 -0.01 0.01 0.02 -0.03 50 1 -0.04 0.03 0.01 -0.00 0.01 0.00 -0.00 0.04 -0.01 51 1 -0.08 0.04 0.11 0.00 0.01 0.12 -0.06 0.03 0.13 52 1 -0.06 -0.05 0.06 -0.05 -0.08 0.06 -0.18 -0.06 0.08 53 1 -0.09 -0.02 0.13 -0.01 0.00 0.03 -0.11 -0.09 -0.12 54 6 0.05 -0.03 -0.10 0.03 -0.07 -0.09 -0.03 0.00 0.08 55 1 -0.08 0.27 0.12 0.18 -0.36 -0.36 -0.00 -0.03 0.02 56 1 0.47 -0.06 -0.22 -0.33 -0.00 -0.11 -0.11 -0.01 0.15 57 1 -0.20 -0.34 -0.25 0.31 0.08 0.14 0.03 0.10 0.11 58 1 0.00 -0.02 0.01 0.01 -0.04 -0.03 -0.05 -0.00 -0.00 59 1 -0.04 -0.03 0.00 -0.07 0.01 0.10 0.01 -0.03 -0.03 60 1 -0.01 -0.02 0.01 -0.09 -0.17 0.05 0.03 0.10 0.02 61 1 0.01 -0.02 0.02 -0.02 -0.11 0.19 0.03 0.07 -0.07 62 1 -0.01 0.01 0.01 -0.09 -0.04 -0.03 0.02 0.04 0.04 63 35 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 64 6 0.03 0.04 0.03 0.02 0.01 0.00 -0.09 -0.07 -0.03 65 1 0.03 0.08 0.03 0.01 0.02 0.01 -0.08 -0.23 -0.07 66 1 0.07 0.02 0.05 0.03 -0.00 0.02 -0.24 -0.02 -0.06 67 1 0.02 0.04 0.02 0.00 0.01 -0.01 0.01 -0.03 0.01 68 1 0.03 0.00 -0.01 0.06 -0.03 -0.06 -0.08 0.04 0.12 69 1 -0.00 0.02 -0.01 0.02 0.02 -0.06 0.09 -0.03 0.13 70 1 -0.00 -0.00 0.02 0.00 -0.06 -0.02 0.11 0.09 -0.05 71 1 0.01 -0.00 0.02 0.04 -0.05 0.00 -0.00 0.08 -0.05 72 1 -0.02 0.00 0.02 0.03 -0.06 -0.01 0.15 0.12 -0.03 73 8 0.01 0.00 -0.02 0.03 0.10 0.07 0.06 -0.03 0.01 74 1 -0.04 -0.02 0.11 -0.03 0.16 -0.11 0.11 -0.07 0.13 75 1 0.00 -0.01 0.00 0.03 -0.06 0.01 0.05 0.12 -0.03 76 1 -0.00 0.00 0.01 0.04 -0.06 0.01 -0.03 0.08 -0.06 34 35 36 A A A Frequencies -- 322.3786 331.9993 343.4773 Red. masses -- 2.7497 2.5940 2.5731 Frc consts -- 0.1684 0.1685 0.1789 IR Inten -- 5.5278 0.0681 4.1891 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.06 0.01 -0.07 0.02 -0.03 -0.06 0.15 2 6 0.06 -0.03 -0.01 -0.03 -0.06 0.02 -0.01 -0.04 0.06 3 6 0.02 -0.09 -0.03 -0.02 -0.04 0.02 0.01 0.07 0.04 4 6 0.03 -0.01 -0.07 -0.01 -0.03 -0.01 0.01 0.03 0.02 5 6 -0.01 -0.00 -0.02 0.02 -0.03 0.03 0.02 0.03 -0.03 6 6 0.00 -0.01 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.01 7 35 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 8 6 -0.04 -0.01 -0.01 -0.01 0.01 -0.04 -0.02 -0.00 0.01 9 6 -0.06 0.07 0.01 -0.02 0.17 -0.12 -0.02 -0.04 0.02 10 6 -0.06 0.03 0.01 -0.00 0.02 -0.05 -0.03 0.03 -0.01 11 6 -0.06 0.01 0.07 0.00 -0.00 0.02 0.00 0.03 -0.02 12 6 -0.08 -0.06 0.10 -0.04 0.09 -0.04 0.01 0.00 -0.01 13 1 -0.06 -0.09 0.22 -0.09 0.14 -0.21 0.00 -0.01 0.03 14 1 -0.14 -0.16 0.05 0.01 0.24 0.05 0.04 -0.03 -0.03 15 6 -0.05 0.00 -0.03 -0.06 -0.03 0.04 0.01 0.01 -0.02 16 1 -0.13 0.04 -0.11 -0.01 -0.09 0.10 0.01 0.02 -0.03 17 1 0.06 -0.01 -0.07 -0.17 -0.02 0.07 0.03 0.00 -0.02 18 6 -0.02 -0.01 -0.01 -0.03 -0.02 0.02 -0.01 0.00 -0.02 19 6 -0.04 0.00 -0.02 -0.02 0.00 0.01 -0.03 0.01 -0.03 20 1 -0.06 -0.00 -0.02 -0.06 0.01 0.02 -0.04 -0.01 -0.04 21 6 -0.02 -0.01 -0.02 -0.01 -0.00 0.01 -0.04 -0.01 -0.00 22 1 0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.05 -0.04 -0.00 23 6 -0.03 -0.02 -0.06 -0.02 -0.02 0.00 -0.04 -0.00 0.00 24 6 -0.02 -0.05 -0.00 -0.01 -0.00 -0.02 -0.01 -0.01 0.02 25 1 -0.00 -0.04 0.01 0.01 -0.01 -0.03 -0.03 -0.01 0.02 26 6 -0.00 -0.02 -0.02 0.01 0.02 -0.02 0.01 -0.04 0.03 27 6 0.01 -0.01 0.03 0.08 0.00 -0.01 0.02 -0.05 0.04 28 1 0.06 -0.07 0.06 0.09 -0.01 -0.00 0.02 -0.06 0.05 29 1 -0.00 -0.01 0.01 0.09 -0.05 0.01 0.03 -0.05 0.05 30 1 0.04 0.06 0.06 0.12 0.04 -0.04 0.04 -0.03 0.03 31 6 0.05 0.04 -0.04 -0.01 0.02 0.01 0.09 -0.00 -0.04 32 6 0.04 0.01 -0.05 -0.01 0.00 0.01 0.07 0.01 -0.09 33 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.03 -0.04 34 6 0.00 -0.00 0.03 -0.00 -0.00 -0.01 0.02 0.01 0.04 35 6 0.03 -0.00 0.01 -0.01 0.00 -0.01 0.03 0.01 0.04 36 1 0.05 -0.00 0.02 -0.01 0.00 -0.01 0.05 -0.00 0.04 37 1 0.02 0.00 -0.03 -0.01 -0.00 0.00 0.03 0.03 0.04 38 1 0.07 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 0.04 39 6 -0.05 0.02 0.02 0.02 -0.01 -0.01 -0.10 0.04 0.03 40 1 -0.09 0.04 0.06 0.04 -0.01 -0.02 -0.21 0.06 0.12 41 1 -0.07 0.03 -0.04 0.03 -0.01 0.02 -0.15 0.05 -0.12 42 1 -0.04 0.02 0.03 0.01 -0.01 -0.01 -0.08 0.04 0.06 43 1 -0.01 0.00 0.04 -0.00 -0.00 -0.01 0.02 0.01 0.05 44 1 -0.07 -0.05 0.01 0.02 0.02 -0.00 -0.10 -0.08 -0.00 45 1 -0.03 -0.03 -0.07 0.00 0.01 0.02 -0.02 -0.05 -0.14 46 1 0.03 0.01 -0.05 -0.01 -0.00 0.02 0.06 0.02 -0.09 47 1 0.08 -0.01 -0.05 -0.00 -0.00 0.00 0.10 -0.00 -0.07 48 1 0.07 0.09 -0.09 -0.01 0.04 -0.01 0.14 0.02 -0.06 49 1 0.09 0.05 0.04 -0.02 0.03 0.02 0.14 -0.00 0.02 50 1 0.01 -0.02 -0.02 0.02 0.02 -0.02 -0.00 -0.04 0.03 51 1 -0.05 -0.05 -0.13 -0.00 -0.01 0.02 -0.05 -0.01 -0.01 52 1 0.01 0.06 -0.07 -0.02 -0.04 0.00 -0.05 0.03 0.01 53 1 -0.04 -0.00 0.00 -0.01 0.00 0.01 -0.05 -0.00 0.02 54 6 0.12 0.08 0.06 -0.08 -0.02 0.02 -0.04 -0.00 -0.02 55 1 0.10 0.30 0.08 -0.05 -0.08 -0.02 -0.05 -0.01 0.01 56 1 0.33 0.02 0.13 -0.17 -0.02 0.05 -0.04 0.00 -0.04 57 1 0.06 -0.01 0.03 -0.03 0.06 0.05 -0.06 0.00 -0.05 58 1 -0.11 0.05 0.10 0.07 0.01 0.01 -0.00 0.04 -0.01 59 1 -0.05 0.00 -0.01 0.08 -0.03 -0.12 -0.06 0.05 0.02 60 1 -0.03 0.13 0.04 0.06 0.38 0.01 -0.03 -0.12 -0.03 61 1 -0.10 0.09 -0.06 -0.10 0.25 -0.35 -0.00 -0.07 0.11 62 1 -0.07 -0.04 -0.02 0.04 -0.01 -0.01 -0.03 -0.00 0.00 63 35 0.01 -0.00 0.01 0.03 -0.01 0.02 -0.00 0.01 0.00 64 6 0.02 0.01 -0.03 0.16 0.05 0.06 0.14 -0.03 -0.11 65 1 0.00 0.13 0.03 0.18 0.13 -0.02 0.17 -0.15 -0.28 66 1 0.15 -0.03 -0.08 0.21 0.02 0.15 0.02 0.00 -0.09 67 1 -0.09 -0.07 -0.05 0.20 0.07 0.08 0.33 -0.02 0.01 68 1 0.10 -0.03 -0.11 0.02 -0.05 -0.04 0.01 0.05 0.04 69 1 0.00 0.06 -0.11 -0.04 -0.01 -0.04 -0.00 -0.00 0.02 70 1 -0.01 -0.16 -0.06 -0.04 -0.00 0.04 -0.00 0.17 0.10 71 1 0.07 -0.11 0.05 -0.01 -0.03 -0.02 -0.00 0.10 -0.08 72 1 0.05 -0.03 -0.01 -0.08 -0.09 0.00 -0.06 -0.11 0.00 73 8 0.03 0.10 0.09 -0.03 0.01 -0.01 0.02 0.01 -0.05 74 1 -0.02 0.17 -0.15 -0.08 0.03 -0.02 -0.07 -0.01 0.14 75 1 0.08 -0.08 -0.11 0.01 -0.08 -0.00 -0.16 -0.03 0.23 76 1 -0.00 -0.01 -0.11 0.01 -0.05 0.01 0.08 -0.16 0.25 37 38 39 A A A Frequencies -- 347.8467 367.9263 382.7844 Red. masses -- 2.6906 2.2701 2.6534 Frc consts -- 0.1918 0.1811 0.2291 IR Inten -- 1.0691 1.3585 2.2505 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.11 0.01 0.02 -0.02 -0.01 -0.08 -0.05 2 6 -0.01 0.02 -0.04 0.01 0.02 0.01 -0.02 -0.08 -0.06 3 6 -0.01 -0.04 -0.02 0.02 0.02 0.02 0.05 -0.04 -0.03 4 6 -0.01 -0.03 0.02 0.01 -0.02 0.05 0.00 0.03 0.18 5 6 0.00 -0.03 0.04 0.01 -0.02 0.03 -0.00 0.07 0.01 6 6 0.01 -0.02 0.02 0.00 -0.02 0.02 -0.03 0.01 -0.00 7 35 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 8 6 0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.05 -0.00 0.00 9 6 0.00 0.01 -0.02 0.02 -0.12 -0.03 -0.03 -0.04 -0.02 10 6 0.00 0.00 -0.01 -0.02 -0.01 -0.07 -0.01 0.08 -0.05 11 6 0.02 -0.01 -0.00 0.01 -0.02 -0.05 0.02 0.09 -0.06 12 6 0.02 0.03 -0.03 0.01 -0.04 -0.04 0.04 -0.04 -0.03 13 1 0.03 0.04 -0.06 0.02 -0.04 -0.04 0.01 -0.07 0.11 14 1 -0.01 0.05 -0.01 0.08 -0.03 -0.05 0.06 -0.16 -0.10 15 6 0.02 0.03 -0.01 -0.06 -0.03 0.12 0.06 -0.03 -0.06 16 1 0.03 0.05 -0.01 0.07 -0.23 0.30 0.03 0.07 -0.12 17 1 0.00 0.02 -0.02 -0.25 0.12 0.30 0.13 -0.09 -0.13 18 6 0.01 0.03 -0.01 -0.04 0.02 -0.02 0.02 -0.05 0.02 19 6 -0.00 0.03 -0.01 -0.04 0.05 -0.05 -0.01 -0.02 -0.00 20 1 0.00 0.02 -0.02 -0.05 0.05 -0.05 -0.08 -0.02 0.01 21 6 -0.02 0.01 0.04 -0.00 0.01 0.01 -0.01 -0.02 -0.02 22 1 -0.03 -0.03 0.04 0.04 -0.08 0.03 -0.03 0.01 -0.03 23 6 -0.01 0.03 0.05 -0.00 -0.04 -0.04 -0.01 0.00 -0.00 24 6 0.01 0.03 0.04 -0.04 -0.04 -0.04 0.02 -0.00 0.02 25 1 -0.04 0.02 0.04 -0.05 -0.06 -0.05 0.05 0.01 0.03 26 6 0.02 -0.04 0.06 -0.03 -0.03 -0.03 0.01 0.03 -0.00 27 6 -0.00 -0.05 0.04 0.03 -0.02 0.04 0.01 0.03 -0.03 28 1 -0.03 -0.03 0.03 0.01 -0.09 0.10 0.03 0.04 -0.05 29 1 0.00 -0.04 0.04 0.06 -0.02 0.08 -0.01 0.00 -0.05 30 1 -0.02 -0.09 0.03 0.09 0.04 0.02 -0.00 0.01 -0.02 31 6 0.10 -0.03 -0.03 -0.00 0.05 -0.01 -0.01 -0.01 -0.00 32 6 0.08 -0.00 -0.10 -0.00 0.02 -0.02 -0.00 -0.01 0.03 33 6 0.01 -0.03 -0.05 -0.02 0.01 -0.01 0.01 0.00 0.02 34 6 0.03 0.01 0.04 -0.01 0.01 0.02 -0.01 -0.01 -0.01 35 6 0.02 0.01 0.05 0.03 -0.02 -0.02 -0.02 0.01 0.00 36 1 0.04 0.00 0.05 0.03 -0.02 -0.02 -0.01 0.01 0.01 37 1 0.04 0.04 0.08 0.00 -0.03 -0.08 -0.01 0.02 0.02 38 1 -0.02 0.02 0.05 0.09 -0.03 -0.01 -0.04 0.03 -0.01 39 6 -0.12 0.05 0.02 0.01 -0.00 0.03 0.01 -0.01 -0.02 40 1 -0.27 0.07 0.15 0.03 -0.01 0.01 0.03 -0.00 -0.03 41 1 -0.20 0.06 -0.18 0.02 -0.01 0.05 0.02 0.01 0.00 42 1 -0.10 0.04 0.07 0.00 0.00 0.04 0.02 -0.01 -0.05 43 1 0.03 0.01 0.05 -0.01 0.01 0.02 -0.02 -0.01 -0.02 44 1 -0.11 -0.09 -0.01 -0.05 -0.01 0.00 0.05 0.03 0.00 45 1 -0.00 -0.06 -0.17 -0.03 0.00 -0.04 0.01 0.01 0.07 46 1 0.07 0.02 -0.11 -0.02 0.02 -0.02 0.01 -0.02 0.03 47 1 0.10 -0.00 -0.06 0.01 0.01 -0.03 -0.00 -0.01 0.02 48 1 0.17 -0.04 -0.03 0.01 0.13 -0.08 -0.03 -0.04 0.03 49 1 0.16 -0.05 -0.01 0.04 0.07 0.09 -0.04 -0.02 -0.05 50 1 -0.02 -0.04 0.07 0.01 -0.03 -0.04 0.01 0.03 -0.01 51 1 -0.02 0.03 0.04 -0.00 -0.06 -0.07 -0.01 -0.00 -0.00 52 1 -0.02 0.04 0.05 0.03 -0.03 -0.06 -0.03 0.02 0.01 53 1 -0.02 0.03 0.07 0.01 0.07 0.11 -0.01 -0.04 -0.05 54 6 -0.09 -0.06 -0.09 0.02 0.11 0.04 -0.01 -0.03 0.05 55 1 -0.12 -0.15 -0.01 0.05 0.17 -0.02 -0.04 -0.00 0.11 56 1 -0.12 -0.02 -0.20 0.00 0.07 0.18 0.03 -0.04 0.06 57 1 -0.14 -0.10 -0.12 0.07 0.21 0.06 -0.06 -0.04 0.01 58 1 0.07 -0.01 -0.01 0.06 0.00 -0.03 0.02 0.14 -0.02 59 1 -0.01 -0.01 -0.02 -0.07 0.00 -0.05 0.02 0.14 0.01 60 1 0.02 0.03 -0.01 0.01 -0.27 -0.13 -0.02 -0.15 -0.10 61 1 -0.00 0.01 -0.04 0.08 -0.18 0.14 -0.03 -0.08 0.12 62 1 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.04 0.01 0.01 63 35 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 64 6 -0.06 0.05 0.13 0.02 0.05 0.09 0.03 0.09 0.02 65 1 -0.08 0.14 0.23 0.03 0.10 0.08 0.05 0.07 -0.06 66 1 0.01 0.02 0.17 0.04 0.03 0.18 -0.00 0.09 0.09 67 1 -0.17 0.08 0.04 0.03 0.11 0.07 0.11 0.14 0.05 68 1 -0.03 -0.04 0.02 -0.03 -0.00 0.08 -0.16 0.18 0.36 69 1 0.01 -0.03 0.03 0.03 -0.06 0.08 0.15 -0.15 0.35 70 1 0.02 -0.09 -0.06 0.06 0.07 0.03 0.15 -0.03 -0.06 71 1 -0.00 -0.06 0.04 -0.02 0.04 -0.02 0.14 -0.04 -0.07 72 1 0.02 0.07 -0.00 0.01 0.04 0.02 -0.01 -0.11 -0.08 73 8 -0.04 -0.01 0.03 0.01 -0.00 0.00 -0.08 0.06 0.08 74 1 0.02 0.01 -0.09 0.02 -0.01 0.03 -0.17 0.11 -0.06 75 1 0.13 0.01 -0.18 0.05 0.01 -0.04 -0.01 -0.11 -0.08 76 1 -0.07 0.13 -0.20 -0.01 0.06 -0.04 -0.05 -0.09 -0.08 40 41 42 A A A Frequencies -- 386.0273 412.7680 430.3964 Red. masses -- 2.2271 2.6647 2.6167 Frc consts -- 0.1955 0.2675 0.2856 IR Inten -- 0.0228 0.8661 0.6018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 0.00 -0.00 2 6 -0.01 -0.00 -0.00 -0.00 -0.06 -0.07 -0.02 0.01 -0.00 3 6 -0.01 0.00 -0.00 0.00 -0.09 -0.05 0.00 0.01 0.01 4 6 -0.00 0.00 0.00 -0.04 0.05 0.04 0.01 0.02 0.01 5 6 0.01 0.00 -0.00 -0.04 0.07 -0.01 0.03 0.02 -0.01 6 6 0.01 -0.00 -0.01 -0.01 0.06 0.02 0.00 0.00 -0.00 7 35 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.01 0.05 0.05 0.06 -0.06 0.00 0.02 9 6 -0.00 0.02 0.00 0.08 0.04 0.05 -0.07 0.06 0.04 10 6 0.01 0.02 0.01 0.04 -0.07 0.05 -0.03 -0.01 0.05 11 6 0.02 0.01 -0.01 -0.03 -0.02 0.03 0.04 0.00 -0.00 12 6 0.02 -0.01 -0.01 0.02 0.05 0.04 0.14 0.05 0.02 13 1 0.02 -0.02 0.03 0.01 0.08 -0.08 0.12 0.07 -0.06 14 1 -0.01 -0.04 -0.03 0.07 0.15 0.10 0.19 0.10 0.04 15 6 0.03 0.01 -0.06 0.01 -0.01 0.10 0.13 0.01 0.05 16 1 0.00 0.13 -0.13 0.05 -0.22 0.20 0.16 -0.01 0.08 17 1 0.12 -0.06 -0.14 -0.11 0.12 0.24 0.12 0.07 0.09 18 6 -0.00 -0.01 0.03 0.05 0.03 -0.07 0.01 0.02 -0.02 19 6 0.01 0.00 0.03 0.06 -0.07 -0.04 -0.02 -0.04 -0.01 20 1 -0.00 0.01 0.04 0.14 -0.08 -0.08 0.01 -0.05 -0.03 21 6 0.02 0.02 0.01 -0.02 -0.06 -0.05 -0.03 -0.05 -0.03 22 1 0.02 0.05 0.01 -0.06 -0.05 -0.06 -0.04 -0.01 -0.04 23 6 0.02 0.01 0.01 -0.02 0.00 -0.00 -0.03 -0.03 -0.03 24 6 -0.01 -0.00 0.02 0.02 0.03 -0.03 -0.02 -0.02 -0.03 25 1 -0.01 0.00 0.03 -0.03 0.02 -0.04 -0.04 -0.03 -0.03 26 6 -0.04 -0.02 0.01 0.02 -0.02 0.03 -0.04 -0.08 -0.06 27 6 0.06 -0.05 0.05 -0.04 -0.02 0.01 0.00 -0.07 0.07 28 1 0.03 -0.08 0.08 -0.06 0.01 -0.01 -0.03 -0.18 0.18 29 1 0.11 -0.10 0.13 -0.05 0.04 -0.02 0.05 -0.02 0.12 30 1 0.14 0.00 -0.03 -0.09 -0.07 0.03 0.06 0.03 0.08 31 6 -0.03 0.04 -0.01 0.00 -0.03 0.03 0.01 0.05 -0.06 32 6 -0.06 0.05 -0.08 -0.02 -0.00 -0.02 0.03 0.04 -0.02 33 6 -0.09 0.04 -0.04 -0.00 -0.01 -0.05 -0.04 0.04 0.06 34 6 -0.05 0.08 0.06 0.02 0.07 0.01 -0.08 -0.12 0.02 35 6 0.06 -0.07 -0.12 -0.00 -0.02 -0.03 0.03 0.02 0.02 36 1 0.02 -0.07 -0.18 -0.07 -0.02 -0.10 0.17 0.01 0.15 37 1 -0.05 -0.14 -0.37 -0.02 -0.07 -0.06 0.01 0.11 -0.04 38 1 0.34 -0.19 -0.05 0.05 -0.09 0.02 0.02 0.12 -0.05 39 6 0.06 -0.01 0.14 -0.01 0.00 0.06 0.03 -0.00 -0.07 40 1 0.17 -0.13 0.00 -0.03 -0.06 0.04 0.10 0.09 -0.07 41 1 0.11 -0.08 0.30 -0.03 -0.06 0.05 0.08 0.13 0.01 42 1 0.04 0.02 0.24 -0.03 0.04 0.18 0.08 -0.07 -0.29 43 1 -0.05 0.08 0.07 0.03 0.07 0.01 -0.09 -0.11 0.02 44 1 -0.20 -0.00 -0.01 -0.09 -0.08 0.00 0.07 0.17 -0.02 45 1 -0.10 0.02 -0.13 0.04 -0.05 -0.14 -0.16 0.13 0.23 46 1 -0.08 0.05 -0.07 -0.05 0.01 -0.02 0.08 0.02 -0.01 47 1 -0.06 0.04 -0.08 -0.05 0.01 -0.02 0.08 0.02 -0.01 48 1 0.02 0.10 -0.06 0.02 -0.05 0.04 -0.00 0.17 -0.15 49 1 0.03 0.06 0.08 0.00 -0.03 0.02 0.09 0.07 0.08 50 1 -0.05 -0.02 0.02 0.03 -0.03 0.04 -0.04 -0.08 -0.06 51 1 0.03 -0.01 -0.01 -0.03 0.03 0.05 -0.04 -0.02 -0.02 52 1 0.03 0.01 0.01 -0.06 -0.03 0.01 -0.04 -0.02 -0.02 53 1 0.03 0.01 -0.01 -0.05 -0.10 -0.09 -0.04 -0.07 -0.07 54 6 -0.02 -0.06 -0.01 -0.01 0.09 -0.04 -0.00 0.02 -0.04 55 1 -0.03 -0.08 0.02 -0.00 0.06 -0.05 0.00 0.00 -0.04 56 1 0.00 -0.04 -0.08 -0.08 0.08 0.04 -0.03 0.02 -0.03 57 1 -0.04 -0.12 -0.01 0.01 0.21 -0.06 0.01 0.04 -0.03 58 1 0.02 0.02 -0.01 -0.08 -0.08 -0.01 0.02 -0.03 -0.03 59 1 0.03 0.03 0.02 0.04 -0.08 0.03 -0.03 -0.02 0.04 60 1 -0.00 0.03 0.01 0.07 0.12 0.11 -0.06 0.18 0.12 61 1 -0.02 0.02 -0.01 0.10 0.07 -0.06 -0.10 0.11 -0.09 62 1 -0.00 -0.01 -0.01 0.07 0.07 0.07 -0.09 -0.02 0.00 63 35 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 64 6 -0.02 -0.00 -0.00 -0.00 0.03 -0.07 -0.05 0.00 -0.01 65 1 -0.02 -0.02 0.01 0.00 0.01 -0.09 -0.07 -0.01 0.07 66 1 -0.03 0.00 -0.01 0.01 0.03 -0.13 -0.06 0.01 -0.04 67 1 -0.02 0.00 -0.01 0.02 -0.04 -0.03 -0.10 -0.00 -0.04 68 1 -0.01 0.00 0.01 -0.09 0.13 0.12 0.01 0.03 0.02 69 1 -0.00 -0.01 0.01 0.06 -0.00 0.13 0.01 0.00 0.01 70 1 -0.00 0.00 -0.00 0.01 -0.21 -0.12 0.01 -0.01 -0.00 71 1 0.00 0.00 -0.00 0.12 -0.13 0.07 0.02 0.01 0.02 72 1 -0.01 -0.00 -0.00 0.01 -0.07 -0.08 -0.02 0.01 -0.00 73 8 -0.02 -0.01 -0.00 -0.05 0.01 0.03 -0.03 -0.01 0.00 74 1 -0.01 -0.01 -0.01 -0.08 0.04 -0.05 -0.01 -0.01 -0.01 75 1 -0.01 -0.00 0.00 -0.05 -0.03 0.03 -0.01 0.01 0.01 76 1 0.01 -0.00 0.00 -0.03 -0.13 0.00 0.01 0.00 0.01 43 44 45 A A A Frequencies -- 435.5344 440.0875 455.4330 Red. masses -- 2.8358 2.9485 2.9901 Frc consts -- 0.3169 0.3365 0.3654 IR Inten -- 0.3612 5.5278 2.0759 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.03 -0.00 -0.01 0.03 -0.01 0.01 2 6 0.01 -0.03 -0.05 -0.04 -0.01 -0.02 -0.03 -0.01 -0.03 3 6 -0.01 -0.08 -0.04 -0.05 -0.04 -0.03 -0.03 -0.04 -0.02 4 6 -0.05 0.02 0.02 -0.01 -0.02 -0.10 -0.02 0.01 -0.02 5 6 -0.04 0.03 -0.00 0.02 -0.04 0.06 0.03 0.01 0.01 6 6 0.01 0.05 0.02 0.04 -0.03 0.08 0.05 0.01 0.05 7 35 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 8 6 0.11 0.04 0.03 0.09 0.01 0.08 0.05 0.03 0.07 9 6 0.13 -0.03 -0.02 0.10 -0.01 0.08 0.05 0.04 0.06 10 6 0.07 -0.05 -0.01 -0.01 0.15 -0.05 0.01 0.04 0.03 11 6 -0.03 -0.05 -0.00 0.01 0.13 0.02 0.05 0.03 -0.04 12 6 -0.11 -0.05 -0.03 -0.00 0.05 0.05 0.06 -0.03 -0.05 13 1 -0.04 -0.06 0.02 -0.10 0.06 0.08 0.03 -0.05 0.03 14 1 -0.16 -0.09 -0.04 0.03 0.04 0.04 0.08 -0.09 -0.09 15 6 -0.11 0.03 -0.03 0.03 -0.06 -0.01 0.04 -0.02 -0.02 16 1 -0.12 0.07 -0.05 -0.02 -0.08 -0.04 0.07 0.06 -0.01 17 1 -0.10 -0.01 -0.07 0.04 -0.07 -0.02 0.05 -0.04 -0.04 18 6 -0.03 0.03 0.03 0.05 -0.05 -0.02 -0.05 -0.02 0.02 19 6 0.03 0.03 0.03 -0.00 -0.01 -0.09 -0.02 0.01 0.04 20 1 0.06 0.05 0.05 -0.10 -0.03 -0.09 -0.03 0.01 0.05 21 6 0.01 0.06 0.05 -0.05 -0.05 -0.04 0.00 0.02 0.01 22 1 0.02 0.05 0.06 -0.08 -0.12 -0.05 0.02 0.04 0.02 23 6 0.01 0.05 0.05 -0.05 -0.01 0.00 -0.01 -0.03 -0.02 24 6 -0.02 0.02 0.04 0.02 -0.01 0.03 -0.07 -0.01 -0.04 25 1 -0.02 0.03 0.05 0.03 -0.01 0.04 -0.03 -0.01 -0.05 26 6 -0.04 -0.02 0.01 0.02 0.01 0.02 -0.10 0.01 -0.06 27 6 0.01 -0.04 0.04 0.01 0.00 -0.01 0.04 0.00 0.01 28 1 0.01 -0.07 0.07 0.02 0.04 -0.05 0.05 -0.08 0.07 29 1 0.05 -0.07 0.08 -0.01 -0.02 -0.03 0.08 -0.07 0.08 30 1 0.07 0.01 -0.00 -0.01 -0.02 -0.02 0.15 0.12 -0.04 31 6 0.01 0.03 -0.04 0.03 -0.01 -0.01 -0.13 0.06 0.03 32 6 0.02 0.04 -0.04 0.02 0.00 -0.01 -0.10 0.02 0.01 33 6 -0.05 0.04 0.05 -0.03 0.02 0.04 0.06 -0.01 -0.10 34 6 -0.07 -0.12 0.03 -0.06 -0.02 0.01 0.15 -0.02 -0.00 35 6 0.04 0.01 0.03 -0.02 0.01 -0.03 0.10 -0.03 0.11 36 1 0.20 0.00 0.17 0.01 0.00 -0.00 0.10 -0.03 0.12 37 1 0.03 0.11 -0.05 -0.03 0.02 -0.08 0.14 -0.01 0.21 38 1 0.05 0.12 -0.05 0.02 0.02 -0.04 -0.00 0.01 0.09 39 6 0.02 -0.00 -0.07 0.02 -0.00 -0.00 -0.05 0.01 -0.02 40 1 0.08 0.11 -0.05 0.08 -0.01 -0.05 -0.19 0.11 0.13 41 1 0.06 0.13 -0.01 0.06 0.04 0.08 -0.15 -0.07 -0.26 42 1 0.07 -0.06 -0.29 0.05 -0.02 -0.06 -0.12 0.04 0.01 43 1 -0.08 -0.12 0.03 -0.08 -0.01 0.00 0.22 -0.05 0.01 44 1 0.05 0.18 -0.05 0.01 0.08 -0.00 -0.00 -0.12 -0.04 45 1 -0.17 0.14 0.21 -0.07 0.05 0.10 0.11 -0.06 -0.21 46 1 0.05 0.02 -0.03 0.05 -0.01 -0.01 -0.19 0.05 0.01 47 1 0.05 0.03 -0.03 0.03 -0.00 -0.00 -0.15 0.03 -0.01 48 1 0.01 0.06 -0.07 0.03 -0.06 0.02 -0.16 0.17 -0.05 49 1 0.06 0.02 0.00 0.03 -0.03 -0.06 -0.14 0.10 0.12 50 1 -0.09 -0.01 0.01 0.01 0.02 0.02 -0.07 0.02 -0.07 51 1 0.03 0.04 0.04 -0.06 -0.01 -0.01 0.01 -0.03 -0.00 52 1 0.02 0.04 0.04 -0.08 0.03 0.02 0.01 -0.07 -0.03 53 1 0.01 0.07 0.06 -0.06 -0.04 0.00 0.01 0.01 -0.00 54 6 -0.00 -0.03 -0.02 -0.04 0.00 0.05 0.03 -0.02 0.03 55 1 -0.00 -0.04 -0.02 -0.08 -0.00 0.13 0.06 0.04 -0.03 56 1 0.03 -0.01 -0.10 -0.08 -0.02 0.13 0.08 -0.04 0.04 57 1 -0.01 -0.11 0.00 -0.09 0.12 -0.04 0.07 -0.07 0.08 58 1 -0.05 -0.07 -0.01 0.07 0.22 0.09 0.07 0.03 -0.04 59 1 0.07 -0.07 -0.03 -0.06 0.22 0.03 0.02 0.08 0.06 60 1 0.12 -0.07 -0.04 0.15 -0.20 -0.07 0.07 0.05 0.06 61 1 0.20 -0.05 0.01 0.10 -0.08 0.30 0.06 0.05 0.04 62 1 0.16 0.08 0.06 0.08 0.04 0.07 0.03 0.04 0.06 63 35 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 64 6 0.05 0.02 -0.04 0.04 -0.08 0.06 0.00 -0.02 0.00 65 1 0.06 0.01 -0.11 0.04 -0.03 0.06 -0.00 -0.03 0.03 66 1 0.05 0.02 -0.04 0.11 -0.10 -0.01 0.02 -0.02 -0.04 67 1 0.10 -0.01 0.01 -0.00 -0.16 0.07 -0.02 -0.05 0.00 68 1 -0.09 0.06 0.07 0.10 -0.16 -0.25 -0.01 -0.02 -0.04 69 1 0.02 -0.02 0.08 -0.10 0.13 -0.22 -0.03 0.02 -0.03 70 1 -0.01 -0.17 -0.10 -0.09 -0.08 -0.04 -0.04 -0.12 -0.06 71 1 0.05 -0.10 0.06 -0.04 -0.05 0.02 0.01 -0.06 0.05 72 1 0.03 -0.04 -0.06 -0.05 -0.01 -0.01 -0.03 -0.01 -0.04 73 8 -0.00 -0.01 0.01 -0.05 -0.03 -0.02 -0.06 -0.03 -0.01 74 1 -0.02 0.00 -0.02 -0.02 -0.04 -0.04 -0.01 -0.04 -0.03 75 1 -0.03 0.01 0.06 0.11 0.01 -0.03 0.04 0.03 0.04 76 1 0.00 -0.10 0.04 -0.02 0.03 -0.05 0.03 -0.03 0.02 46 47 48 A A A Frequencies -- 470.3638 477.4224 479.3984 Red. masses -- 2.9527 2.5490 2.7156 Frc consts -- 0.3849 0.3423 0.3677 IR Inten -- 1.9116 5.1585 2.9745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.05 -0.11 0.07 0.06 -0.01 -0.02 -0.03 2 6 0.03 0.05 -0.07 -0.01 0.11 -0.10 0.03 -0.04 0.03 3 6 -0.00 -0.08 -0.05 0.09 -0.03 -0.02 -0.00 0.01 0.00 4 6 -0.03 0.04 -0.04 0.11 0.03 -0.04 -0.02 0.05 -0.02 5 6 -0.03 0.01 0.04 0.01 -0.00 0.03 -0.04 0.02 0.05 6 6 -0.04 0.04 0.12 -0.08 0.01 -0.04 -0.06 0.01 0.09 7 35 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 8 6 -0.07 0.06 0.13 -0.04 -0.01 -0.08 -0.10 0.03 0.09 9 6 -0.04 0.02 0.01 -0.04 -0.06 -0.09 -0.07 0.01 0.00 10 6 -0.06 -0.04 -0.03 0.01 -0.01 -0.04 -0.04 -0.03 -0.02 11 6 0.02 -0.07 -0.07 0.01 -0.00 0.06 -0.00 -0.05 -0.04 12 6 0.07 -0.06 -0.11 -0.00 0.05 0.05 0.03 -0.05 -0.07 13 1 0.12 -0.08 -0.06 -0.02 0.08 -0.08 0.03 -0.05 -0.08 14 1 0.08 -0.11 -0.14 -0.01 0.16 0.12 0.06 -0.04 -0.08 15 6 0.04 0.02 -0.02 0.01 -0.01 0.01 0.02 -0.05 -0.01 16 1 0.11 0.09 0.02 -0.03 -0.00 -0.03 0.07 -0.10 0.05 17 1 0.02 -0.00 -0.03 0.04 -0.02 -0.02 -0.05 -0.01 0.04 18 6 -0.03 0.01 0.03 0.02 -0.01 -0.00 0.03 -0.02 -0.03 19 6 -0.06 0.06 0.00 0.01 -0.01 -0.02 -0.00 0.02 -0.04 20 1 -0.08 0.08 0.03 -0.02 -0.01 -0.02 -0.01 0.02 -0.04 21 6 -0.00 0.05 0.04 0.02 -0.02 -0.01 0.06 0.00 -0.01 22 1 0.04 -0.00 0.06 0.01 -0.02 -0.01 0.07 -0.04 0.00 23 6 0.01 -0.01 -0.00 0.02 -0.01 -0.01 0.06 -0.01 -0.01 24 6 -0.00 -0.02 0.01 0.01 -0.00 -0.00 0.02 0.00 0.03 25 1 0.01 -0.03 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.02 26 6 0.01 -0.01 -0.04 -0.00 0.01 0.02 0.04 0.07 0.11 27 6 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 0.04 -0.04 28 1 0.00 -0.03 0.03 0.01 0.03 -0.03 0.03 0.19 -0.18 29 1 0.00 0.04 -0.01 0.00 -0.01 -0.00 -0.03 -0.04 -0.07 30 1 -0.00 0.04 0.03 0.01 -0.01 -0.02 -0.05 -0.09 -0.09 31 6 0.05 0.01 -0.04 -0.03 -0.00 0.03 -0.01 -0.05 0.07 32 6 0.08 -0.04 0.05 -0.05 0.02 -0.02 -0.08 0.04 -0.07 33 6 0.03 -0.04 0.06 -0.02 0.02 -0.04 -0.06 0.05 -0.06 34 6 -0.02 0.07 -0.04 0.01 -0.03 0.02 -0.02 -0.08 0.05 35 6 -0.09 0.02 -0.06 0.04 -0.01 0.03 0.08 -0.02 0.04 36 1 -0.19 0.03 -0.14 0.09 -0.02 0.06 0.21 -0.04 0.13 37 1 -0.07 -0.05 0.00 0.04 0.02 0.00 0.05 0.06 -0.07 38 1 -0.10 -0.04 -0.02 0.05 0.01 0.01 0.13 0.04 -0.00 39 6 0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.01 40 1 0.04 -0.11 -0.06 -0.02 0.05 0.03 0.00 0.10 0.04 41 1 0.03 -0.04 0.08 -0.02 0.01 -0.04 0.00 0.07 -0.02 42 1 0.02 0.01 0.12 -0.01 -0.00 -0.05 0.01 -0.02 -0.14 43 1 -0.06 0.09 -0.04 0.03 -0.04 0.02 0.01 -0.09 0.06 44 1 0.04 -0.08 0.09 -0.02 0.03 -0.04 -0.06 0.14 -0.11 45 1 0.09 -0.07 0.02 -0.04 0.03 -0.02 -0.14 0.11 0.03 46 1 0.14 -0.06 0.05 -0.08 0.03 -0.02 -0.15 0.05 -0.06 47 1 0.13 -0.06 0.05 -0.07 0.03 -0.03 -0.14 0.06 -0.08 48 1 0.04 0.05 -0.07 -0.03 -0.03 0.05 0.03 -0.22 0.20 49 1 0.05 0.03 0.01 -0.04 -0.02 -0.01 -0.04 -0.11 -0.12 50 1 0.00 -0.00 -0.05 0.01 0.01 0.02 0.08 0.05 0.11 51 1 0.01 -0.03 -0.04 0.01 -0.01 -0.01 0.06 -0.03 -0.05 52 1 0.03 0.02 -0.01 0.02 -0.01 -0.01 0.08 0.02 -0.02 53 1 0.03 0.11 0.11 0.02 -0.01 -0.00 0.09 0.05 0.05 54 6 0.01 -0.03 0.01 -0.02 -0.01 0.01 -0.01 0.02 0.00 55 1 0.01 -0.03 0.00 -0.03 -0.02 0.03 -0.02 0.02 0.03 56 1 0.02 -0.02 -0.02 -0.04 -0.01 0.02 -0.04 0.01 0.06 57 1 0.01 -0.07 0.03 -0.03 0.02 -0.02 -0.02 0.10 -0.04 58 1 0.08 -0.09 -0.09 0.01 0.02 0.08 0.03 -0.07 -0.06 59 1 -0.11 -0.06 -0.04 0.02 -0.04 -0.08 -0.09 -0.06 -0.03 60 1 0.00 0.07 0.04 -0.07 -0.15 -0.14 -0.04 0.08 0.04 61 1 0.03 0.04 -0.07 -0.03 -0.10 0.02 -0.04 0.03 -0.08 62 1 -0.05 0.10 0.14 0.01 -0.00 -0.05 -0.09 0.06 0.09 63 35 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 64 6 0.06 -0.03 0.01 0.04 -0.03 0.03 0.01 -0.04 0.00 65 1 0.07 0.00 -0.04 0.03 -0.02 0.06 0.03 -0.04 -0.05 66 1 0.12 -0.05 -0.06 0.05 -0.03 -0.01 0.04 -0.04 -0.07 67 1 0.07 -0.13 0.07 0.00 -0.06 0.02 0.04 -0.13 0.06 68 1 0.01 -0.01 -0.09 0.19 -0.01 -0.10 0.03 -0.01 -0.09 69 1 0.00 0.14 -0.05 0.08 0.13 -0.09 -0.04 0.15 -0.06 70 1 -0.03 -0.31 -0.17 0.15 -0.30 -0.19 -0.06 0.07 0.05 71 1 0.06 -0.14 0.22 0.13 -0.09 0.27 0.02 0.02 -0.06 72 1 0.09 0.06 -0.06 0.08 0.13 -0.09 0.01 -0.04 0.03 73 8 0.00 -0.01 0.02 -0.07 -0.00 0.07 0.06 0.03 -0.00 74 1 0.05 -0.02 0.01 0.02 -0.01 -0.02 -0.02 0.04 0.03 75 1 -0.03 0.14 0.14 -0.26 0.25 0.28 0.10 -0.11 -0.16 76 1 -0.06 -0.12 0.07 0.02 -0.19 0.22 -0.15 0.07 -0.16 49 50 51 A A A Frequencies -- 489.8687 508.9383 531.5981 Red. masses -- 2.3223 3.1146 2.7260 Frc consts -- 0.3283 0.4753 0.4539 IR Inten -- 1.7237 5.7994 1.6118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.08 -0.01 0.01 0.00 -0.06 0.02 0.01 2 6 -0.03 -0.09 0.03 0.09 -0.02 0.04 0.04 0.02 0.00 3 6 0.05 0.07 0.03 -0.08 -0.05 -0.03 -0.00 -0.02 -0.01 4 6 0.06 0.13 -0.02 -0.13 -0.04 -0.00 0.00 -0.07 -0.03 5 6 0.00 0.06 0.09 -0.10 -0.01 -0.01 -0.06 -0.04 0.03 6 6 -0.06 0.00 0.05 -0.06 0.06 0.02 -0.08 -0.01 0.03 7 35 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.01 0.02 0.01 -0.02 0.06 -0.00 -0.06 0.02 -0.02 9 6 0.03 -0.06 -0.09 0.01 -0.05 -0.06 -0.05 0.02 -0.00 10 6 0.05 -0.04 -0.04 -0.05 0.01 -0.09 0.05 0.06 0.02 11 6 0.02 -0.02 0.04 -0.07 -0.02 0.05 -0.04 0.09 -0.09 12 6 -0.01 0.02 0.01 0.04 0.10 0.12 -0.03 -0.04 -0.08 13 1 0.00 0.03 -0.07 0.03 0.16 -0.12 -0.02 -0.10 0.17 14 1 -0.03 0.09 0.06 0.06 0.28 0.22 0.01 -0.25 -0.21 15 6 -0.01 0.01 0.00 0.10 0.03 0.02 -0.03 -0.01 -0.00 16 1 -0.02 0.03 -0.01 -0.03 0.15 -0.14 0.02 -0.15 0.09 17 1 0.01 -0.01 -0.01 0.27 -0.05 -0.10 -0.16 0.05 0.08 18 6 0.00 0.01 0.02 0.05 -0.01 0.04 0.04 0.01 -0.02 19 6 0.02 -0.00 0.01 -0.02 -0.00 -0.06 0.08 -0.11 0.06 20 1 0.02 0.00 0.02 -0.10 -0.01 -0.05 0.09 -0.16 -0.00 21 6 -0.01 0.01 0.01 0.03 -0.02 -0.02 0.02 -0.07 -0.03 22 1 -0.02 0.01 0.01 0.02 -0.05 -0.02 -0.06 0.09 -0.07 23 6 -0.01 0.02 0.02 0.04 0.00 0.01 0.03 0.11 0.06 24 6 -0.00 0.02 -0.01 0.03 0.01 0.01 0.05 0.11 -0.02 25 1 0.00 0.03 0.00 0.04 0.02 0.03 0.03 0.16 0.04 26 6 -0.04 -0.03 -0.06 -0.03 -0.03 -0.06 -0.01 -0.06 -0.05 27 6 -0.01 -0.03 0.03 0.00 -0.02 0.02 -0.04 -0.05 0.04 28 1 -0.02 -0.11 0.11 -0.02 -0.09 0.10 -0.10 -0.14 0.14 29 1 0.03 0.01 0.06 0.04 0.02 0.06 -0.00 0.07 0.05 30 1 0.03 0.05 0.04 0.04 0.05 0.02 -0.04 -0.01 0.09 31 6 -0.02 0.03 -0.03 -0.05 0.03 -0.02 -0.02 0.01 -0.01 32 6 0.01 -0.01 0.03 -0.03 0.01 0.02 -0.01 0.01 0.01 33 6 0.02 -0.02 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 34 6 0.02 0.02 -0.02 0.03 0.00 -0.01 0.01 -0.00 -0.00 35 6 -0.02 0.00 -0.00 0.02 -0.01 0.02 0.01 -0.00 0.01 36 1 -0.06 0.01 -0.03 0.00 -0.00 0.01 0.00 -0.00 0.01 37 1 -0.00 -0.02 0.04 0.03 -0.01 0.05 0.01 -0.00 0.01 38 1 -0.04 -0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.00 39 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 40 1 -0.01 -0.02 -0.00 -0.03 0.01 0.02 -0.01 0.00 0.00 41 1 -0.01 -0.03 -0.02 -0.02 -0.03 -0.05 -0.00 -0.01 -0.01 42 1 -0.01 0.01 0.04 -0.02 0.01 0.01 -0.00 0.00 -0.00 43 1 0.02 0.02 -0.02 0.05 -0.00 -0.01 0.01 -0.00 -0.00 44 1 0.02 -0.06 0.04 0.01 -0.04 0.01 0.00 -0.01 0.01 45 1 0.06 -0.04 -0.02 0.04 -0.02 -0.04 0.00 -0.00 -0.02 46 1 0.04 -0.01 0.02 -0.04 0.01 0.02 0.00 0.02 0.00 47 1 0.03 -0.02 0.03 -0.04 0.01 0.02 -0.02 0.01 0.02 48 1 -0.04 0.13 -0.10 -0.09 0.13 -0.08 -0.04 0.11 -0.08 49 1 -0.00 0.07 0.08 -0.05 0.07 0.08 0.00 0.04 0.09 50 1 -0.06 -0.03 -0.06 -0.06 -0.02 -0.06 -0.07 -0.08 -0.02 51 1 -0.00 0.04 0.05 0.03 0.01 0.01 0.02 0.21 0.22 52 1 -0.02 -0.01 0.02 0.03 0.01 0.01 -0.04 -0.02 0.09 53 1 -0.02 -0.00 0.01 0.05 0.01 0.01 -0.03 -0.20 -0.21 54 6 -0.01 -0.01 0.00 -0.03 -0.05 0.03 0.02 0.03 -0.03 55 1 -0.01 -0.02 0.00 -0.06 -0.10 0.10 0.02 0.04 -0.03 56 1 0.00 -0.01 -0.03 -0.07 -0.03 -0.00 0.04 0.03 -0.03 57 1 -0.01 -0.04 0.01 -0.07 -0.02 -0.02 0.02 0.02 -0.02 58 1 0.03 -0.02 0.04 -0.11 0.02 0.09 0.04 0.11 -0.09 59 1 0.06 -0.09 -0.09 -0.08 -0.03 -0.12 0.19 0.18 0.10 60 1 0.03 -0.10 -0.12 -0.00 -0.22 -0.18 -0.08 -0.00 -0.01 61 1 0.07 -0.08 -0.03 0.09 -0.12 0.12 -0.08 0.01 0.04 62 1 0.07 0.08 0.06 0.04 0.08 0.03 -0.04 0.03 -0.01 63 35 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 64 6 -0.02 -0.10 -0.00 0.01 0.04 -0.00 0.05 -0.04 0.05 65 1 -0.03 -0.18 0.01 0.03 0.12 -0.08 0.08 0.05 -0.07 66 1 -0.06 -0.06 -0.20 0.08 0.01 0.05 0.12 -0.07 0.13 67 1 -0.04 -0.23 0.06 0.04 0.03 0.03 0.12 -0.04 0.10 68 1 0.20 0.01 -0.16 -0.22 -0.00 0.06 0.04 -0.12 -0.08 69 1 -0.02 0.31 -0.13 -0.03 -0.09 0.08 -0.02 0.02 -0.07 70 1 0.00 0.18 0.10 -0.15 -0.04 -0.00 0.01 0.00 -0.01 71 1 0.15 0.09 -0.15 -0.13 -0.05 -0.00 -0.08 -0.01 -0.01 72 1 -0.08 -0.11 0.02 0.10 -0.00 0.05 0.06 0.04 0.01 73 8 -0.04 0.04 0.01 0.16 0.03 -0.02 0.05 0.02 0.01 74 1 -0.16 0.08 -0.02 0.09 0.03 0.05 0.03 0.02 0.03 75 1 0.09 -0.21 -0.26 -0.01 -0.06 -0.06 -0.04 0.02 -0.00 76 1 -0.18 0.12 -0.22 -0.09 -0.00 -0.05 -0.11 -0.01 -0.02 52 53 54 A A A Frequencies -- 547.6090 562.1910 586.0225 Red. masses -- 2.6787 3.9889 3.2341 Frc consts -- 0.4733 0.7428 0.6544 IR Inten -- 2.5332 37.1251 13.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.06 -0.02 -0.01 0.18 -0.02 0.03 2 6 0.01 -0.02 0.00 0.01 -0.04 0.01 -0.00 0.06 -0.03 3 6 -0.03 -0.02 -0.01 -0.08 -0.03 -0.02 -0.07 0.01 -0.00 4 6 -0.03 0.00 -0.01 -0.09 0.05 -0.01 -0.11 0.16 0.03 5 6 -0.02 -0.00 0.03 0.06 0.03 0.06 0.04 0.07 0.04 6 6 -0.01 0.03 0.03 0.05 0.16 -0.10 0.13 -0.12 0.08 7 35 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 8 6 0.01 0.08 -0.04 -0.05 0.26 -0.21 -0.06 -0.11 -0.01 9 6 0.02 -0.02 -0.06 -0.06 0.02 0.01 -0.10 -0.05 -0.09 10 6 0.03 0.01 -0.01 0.04 0.04 0.07 -0.01 0.00 -0.04 11 6 0.00 0.04 -0.03 0.09 0.01 0.04 0.02 0.01 0.02 12 6 0.04 0.04 0.01 0.01 -0.04 -0.04 -0.03 0.01 0.03 13 1 0.16 -0.02 0.18 -0.11 -0.02 -0.08 -0.05 0.01 0.01 14 1 0.01 -0.12 -0.08 0.02 0.02 -0.01 -0.05 0.03 0.05 15 6 -0.02 0.19 0.06 0.01 -0.12 -0.04 -0.03 -0.00 0.00 16 1 0.04 0.22 0.10 0.05 -0.16 0.01 -0.06 -0.00 -0.02 17 1 -0.01 0.20 0.07 -0.05 -0.09 0.01 -0.02 -0.01 -0.01 18 6 -0.06 0.09 0.07 -0.02 -0.05 -0.06 -0.01 0.00 0.01 19 6 -0.03 -0.08 0.13 0.02 0.04 0.01 -0.01 -0.03 0.04 20 1 -0.03 -0.11 0.09 0.06 0.06 0.03 -0.04 -0.06 0.02 21 6 -0.04 -0.06 -0.03 -0.02 0.05 0.03 -0.00 -0.03 0.00 22 1 -0.02 0.21 -0.06 -0.01 -0.04 0.05 -0.01 0.05 -0.01 23 6 -0.04 -0.11 -0.09 -0.04 0.02 0.01 0.02 0.05 0.01 24 6 -0.02 -0.08 -0.02 -0.04 0.01 -0.03 0.04 0.06 -0.06 25 1 -0.02 -0.13 -0.08 -0.04 0.02 -0.02 0.03 0.09 -0.02 26 6 0.05 0.02 0.03 -0.00 0.01 0.02 0.06 -0.04 -0.03 27 6 0.02 0.04 -0.03 -0.00 -0.01 0.00 -0.01 -0.01 0.01 28 1 0.04 0.11 -0.10 0.01 0.01 -0.02 -0.08 -0.04 0.05 29 1 -0.02 0.01 -0.07 -0.01 -0.02 -0.01 -0.01 0.14 -0.03 30 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.00 -0.09 -0.05 0.08 31 6 0.03 -0.03 0.04 0.02 -0.01 0.00 0.01 -0.02 0.03 32 6 -0.00 0.00 -0.02 0.02 -0.00 -0.01 -0.01 0.01 -0.00 33 6 -0.01 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.02 34 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 35 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 36 1 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.01 37 1 -0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.00 0.01 -0.02 38 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.00 39 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 0.01 0.01 41 1 0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.01 0.01 42 1 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 43 1 -0.01 -0.01 0.01 -0.02 0.00 0.00 -0.00 -0.01 0.01 44 1 -0.02 0.03 -0.02 0.00 0.01 0.00 -0.02 0.02 -0.02 45 1 -0.03 0.02 0.01 -0.00 0.00 0.02 -0.03 0.02 -0.01 46 1 -0.03 -0.00 -0.01 0.03 -0.01 -0.01 -0.04 0.02 -0.01 47 1 -0.01 0.00 -0.03 0.03 -0.01 -0.00 -0.05 0.02 -0.01 48 1 0.04 -0.11 0.10 0.04 -0.03 0.01 0.00 0.00 0.02 49 1 0.02 -0.06 -0.06 0.03 -0.02 -0.01 0.02 -0.02 0.05 50 1 0.12 0.02 0.02 0.00 0.00 0.02 0.08 -0.07 -0.02 51 1 -0.09 -0.16 -0.22 0.00 0.03 0.07 0.01 0.12 0.15 52 1 0.02 0.03 -0.11 -0.05 -0.07 0.01 -0.03 -0.08 0.03 53 1 -0.01 -0.19 -0.26 -0.05 0.08 0.11 -0.02 -0.08 -0.06 54 6 0.01 -0.01 -0.02 0.01 0.03 -0.02 0.01 -0.00 0.01 55 1 0.05 -0.06 -0.11 0.02 0.12 -0.05 0.03 0.03 -0.04 56 1 0.05 0.05 -0.23 0.03 -0.01 0.11 0.04 -0.01 0.01 57 1 0.06 -0.22 0.09 0.02 0.11 -0.03 0.03 -0.03 0.04 58 1 0.03 0.06 -0.02 0.12 0.00 0.03 0.02 0.03 0.04 59 1 0.17 0.07 0.01 0.05 0.03 0.05 0.05 -0.02 -0.07 60 1 -0.04 -0.14 -0.13 -0.34 -0.25 -0.11 -0.04 -0.06 -0.11 61 1 0.10 -0.07 0.08 0.11 -0.08 0.28 -0.14 -0.06 -0.05 62 1 0.07 0.09 -0.01 -0.04 0.15 -0.20 -0.06 -0.10 -0.02 63 35 0.00 -0.01 0.01 0.01 -0.03 0.02 0.00 0.01 -0.00 64 6 0.01 -0.03 0.03 -0.01 -0.06 0.07 0.01 -0.02 -0.01 65 1 0.02 -0.02 -0.00 -0.04 -0.15 0.18 -0.00 -0.11 0.02 66 1 0.04 -0.04 0.02 -0.07 -0.02 -0.03 -0.01 0.01 -0.19 67 1 0.03 -0.06 0.06 -0.08 -0.07 0.04 -0.02 -0.15 0.04 68 1 -0.02 -0.03 -0.04 -0.12 -0.00 -0.04 -0.21 0.17 0.08 69 1 -0.02 0.05 -0.02 -0.09 0.08 -0.01 -0.05 0.05 0.11 70 1 -0.05 -0.02 -0.01 -0.18 -0.09 -0.03 -0.17 -0.25 -0.12 71 1 -0.02 -0.02 -0.01 0.01 -0.05 0.04 0.10 -0.06 0.28 72 1 0.00 -0.02 0.00 0.00 -0.05 0.01 0.03 0.06 -0.03 73 8 0.01 0.00 -0.01 0.03 -0.01 -0.02 0.00 -0.04 -0.02 74 1 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.12 -0.09 0.03 75 1 0.02 -0.03 -0.03 -0.14 -0.05 0.04 0.31 0.11 0.10 76 1 -0.03 0.01 -0.03 0.16 -0.08 0.07 0.21 0.02 0.04 55 56 57 A A A Frequencies -- 603.7644 618.5517 637.1965 Red. masses -- 2.6461 4.0470 2.5802 Frc consts -- 0.5683 0.9123 0.6172 IR Inten -- 0.3265 8.5088 1.9080 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 0.14 -0.00 0.02 -0.01 -0.01 -0.02 2 6 0.00 0.02 -0.01 -0.06 -0.01 -0.01 0.01 -0.01 0.00 3 6 -0.02 0.01 -0.00 0.06 0.01 0.03 -0.02 0.01 0.00 4 6 -0.04 0.05 0.01 0.10 -0.06 -0.00 -0.04 0.07 0.01 5 6 0.01 0.02 0.02 0.04 -0.03 -0.04 0.02 0.01 0.04 6 6 0.03 -0.03 0.01 0.12 0.05 0.05 -0.00 0.03 -0.10 7 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.03 -0.03 -0.03 -0.05 0.23 -0.01 0.00 -0.05 -0.03 9 6 -0.04 -0.01 -0.01 -0.04 0.03 0.04 -0.00 0.01 0.05 10 6 0.01 -0.00 0.01 -0.14 -0.06 -0.05 0.01 -0.02 0.02 11 6 0.00 0.01 0.00 -0.07 -0.08 -0.03 0.02 -0.00 -0.00 12 6 -0.02 0.00 -0.00 -0.05 0.00 0.00 -0.03 0.01 -0.05 13 1 -0.01 -0.01 0.05 0.08 -0.03 0.06 0.10 -0.07 0.20 14 1 -0.03 -0.04 -0.03 -0.11 -0.07 -0.03 -0.12 -0.22 -0.17 15 6 -0.01 0.01 0.00 -0.05 0.09 0.02 -0.05 0.11 -0.00 16 1 0.01 -0.11 0.06 -0.06 0.05 0.03 0.01 -0.02 0.09 17 1 -0.10 0.06 0.07 -0.09 0.08 0.02 -0.20 0.12 0.05 18 6 0.03 0.02 -0.03 0.03 0.03 0.04 0.13 0.03 0.03 19 6 0.04 -0.05 -0.04 -0.06 -0.04 -0.09 0.04 0.06 -0.09 20 1 0.05 -0.08 -0.08 -0.13 -0.08 -0.12 0.07 0.08 -0.07 21 6 0.08 -0.07 -0.06 0.06 -0.09 -0.06 -0.08 0.00 -0.02 22 1 0.00 0.02 -0.09 0.02 -0.06 -0.08 -0.10 -0.17 -0.01 23 6 0.06 -0.02 0.01 0.10 0.05 0.04 -0.05 -0.03 0.02 24 6 -0.04 -0.04 0.17 0.08 0.05 0.06 0.11 -0.08 0.07 25 1 -0.07 -0.08 0.13 0.09 0.08 0.09 0.16 -0.10 0.04 26 6 -0.16 0.10 0.09 0.02 -0.02 -0.04 0.06 -0.05 -0.08 27 6 0.01 0.00 0.01 -0.00 -0.01 0.00 0.02 0.01 -0.01 28 1 0.15 0.04 -0.09 -0.05 -0.04 0.06 -0.05 -0.05 0.06 29 1 0.02 -0.35 0.11 0.02 0.08 0.01 0.04 0.14 -0.02 30 1 0.20 0.11 -0.16 -0.02 -0.00 0.03 -0.02 0.01 0.04 31 6 -0.04 0.06 -0.09 -0.02 0.01 -0.00 -0.04 0.01 -0.01 32 6 0.03 -0.02 0.01 -0.03 0.01 0.01 -0.06 0.01 0.03 33 6 0.03 -0.03 0.05 -0.01 0.01 -0.01 -0.01 0.01 -0.02 34 6 0.03 0.02 -0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.00 35 6 -0.01 0.01 -0.00 0.01 -0.00 0.01 0.02 -0.01 0.01 36 1 -0.07 0.02 -0.03 0.01 -0.00 0.01 0.02 -0.01 0.02 37 1 0.01 -0.03 0.06 0.01 -0.00 0.01 0.02 -0.00 0.01 38 1 -0.05 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.01 0.01 39 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 41 1 -0.01 -0.03 -0.03 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 42 1 -0.01 0.01 0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.00 43 1 0.01 0.03 -0.02 0.02 -0.00 -0.00 0.03 -0.01 -0.00 44 1 0.04 -0.05 0.06 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 45 1 0.07 -0.05 0.04 -0.00 0.00 -0.02 -0.01 0.01 -0.04 46 1 0.11 -0.03 0.01 -0.03 0.01 0.01 -0.09 0.02 0.03 47 1 0.11 -0.05 0.03 -0.05 0.01 0.01 -0.10 0.02 0.01 48 1 -0.01 0.02 -0.07 -0.05 0.06 -0.04 -0.11 0.09 -0.06 49 1 -0.04 0.06 -0.09 -0.03 0.03 0.04 -0.06 0.04 0.05 50 1 -0.27 0.15 0.07 -0.03 -0.03 -0.02 0.04 -0.04 -0.09 51 1 0.00 -0.14 -0.26 0.04 0.09 0.04 -0.10 -0.08 -0.12 52 1 0.14 0.23 -0.01 0.06 0.09 0.06 -0.07 0.17 0.04 53 1 0.13 -0.11 -0.15 0.09 -0.09 -0.08 -0.07 0.08 0.11 54 6 -0.02 0.05 -0.06 0.00 -0.03 0.04 0.00 -0.04 0.04 55 1 -0.06 -0.03 0.02 -0.02 -0.12 0.09 -0.09 -0.25 0.25 56 1 -0.07 0.07 -0.10 -0.04 0.00 -0.06 -0.13 0.01 -0.06 57 1 -0.07 0.08 -0.12 -0.03 -0.06 0.01 -0.12 0.02 -0.10 58 1 0.01 0.00 -0.00 -0.08 -0.09 -0.04 0.08 -0.03 -0.04 59 1 0.02 0.00 0.01 -0.23 -0.10 -0.07 -0.11 -0.02 0.04 60 1 -0.05 0.01 0.01 -0.16 -0.16 -0.06 -0.00 0.13 0.14 61 1 -0.07 -0.00 -0.02 0.21 -0.04 0.18 -0.09 0.06 -0.08 62 1 -0.04 -0.04 -0.04 -0.07 0.16 -0.02 -0.06 -0.09 -0.07 63 35 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 64 6 0.01 -0.02 0.01 -0.00 0.03 -0.03 0.02 -0.04 0.06 65 1 0.01 -0.04 0.01 -0.01 0.03 0.00 0.01 -0.08 0.09 66 1 0.00 -0.01 -0.04 -0.03 0.03 0.03 -0.01 -0.03 0.01 67 1 0.00 -0.06 0.04 -0.02 0.11 -0.08 -0.00 -0.06 0.06 68 1 -0.06 0.05 0.02 0.20 -0.06 -0.04 -0.07 0.05 0.00 69 1 -0.02 0.03 0.03 0.03 -0.00 -0.07 -0.02 0.07 0.02 70 1 -0.06 -0.08 -0.04 0.17 0.15 0.07 -0.08 -0.06 -0.02 71 1 0.04 -0.02 0.09 0.00 0.05 -0.15 0.06 -0.01 0.07 72 1 0.02 0.02 -0.01 -0.13 -0.02 -0.02 0.03 -0.00 0.01 73 8 0.01 -0.01 -0.00 -0.14 -0.04 -0.02 0.03 0.01 0.00 74 1 0.04 -0.02 0.01 -0.05 -0.06 -0.04 0.01 0.01 0.00 75 1 0.06 0.03 0.03 0.20 0.02 0.02 -0.15 -0.01 0.03 76 1 0.06 -0.01 0.02 0.15 0.07 0.01 0.08 -0.06 0.06 58 59 60 A A A Frequencies -- 662.1714 698.9724 727.5192 Red. masses -- 3.4230 3.3716 2.5023 Frc consts -- 0.8843 0.9705 0.7803 IR Inten -- 5.2741 0.9905 4.0929 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 -0.01 0.01 -0.01 -0.05 -0.00 0.01 2 6 -0.01 0.05 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 3 6 0.02 -0.01 -0.01 -0.05 -0.03 -0.01 -0.02 -0.00 -0.02 4 6 0.04 -0.07 -0.01 0.01 -0.11 -0.03 0.00 -0.03 -0.02 5 6 -0.07 -0.01 -0.02 0.16 0.01 -0.04 0.06 0.00 -0.01 6 6 -0.00 -0.14 0.21 -0.01 0.10 -0.02 -0.03 -0.04 0.06 7 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.05 0.09 -0.10 -0.14 0.01 0.24 -0.05 0.02 -0.01 9 6 -0.05 -0.00 -0.04 -0.06 -0.02 -0.08 -0.01 -0.00 -0.00 10 6 0.09 -0.02 0.07 0.06 0.03 -0.07 0.05 -0.01 0.02 11 6 -0.02 0.03 -0.01 0.14 -0.01 0.08 0.08 0.01 0.05 12 6 -0.01 0.01 0.02 -0.04 -0.00 0.02 0.00 0.04 -0.00 13 1 -0.02 0.01 0.04 -0.08 0.01 -0.00 0.11 -0.02 0.21 14 1 0.01 -0.01 0.00 -0.16 0.04 0.07 -0.14 -0.14 -0.09 15 6 0.02 -0.03 -0.01 -0.06 -0.02 -0.02 -0.05 0.11 -0.00 16 1 -0.02 -0.09 -0.03 -0.04 -0.12 0.03 0.03 0.03 0.09 17 1 0.02 -0.02 -0.01 -0.16 0.01 0.03 -0.18 0.14 0.06 18 6 0.11 -0.01 -0.03 0.03 0.00 -0.00 -0.00 -0.01 -0.02 19 6 0.10 0.06 0.03 0.04 -0.01 0.07 0.06 0.02 -0.09 20 1 0.22 0.12 0.07 0.02 -0.03 0.05 0.11 0.03 -0.08 21 6 -0.08 0.11 0.05 -0.03 -0.00 0.02 0.03 -0.04 -0.07 22 1 -0.06 -0.02 0.07 -0.09 0.13 -0.01 0.11 -0.32 -0.01 23 6 -0.10 -0.05 -0.00 -0.02 0.00 0.03 -0.02 -0.00 -0.06 24 6 0.03 -0.11 0.03 0.04 -0.04 0.04 -0.06 0.06 -0.08 25 1 0.06 -0.15 -0.02 0.05 -0.06 0.02 -0.07 0.09 -0.05 26 6 0.01 -0.01 -0.03 0.02 -0.01 -0.02 -0.06 0.05 0.06 27 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.03 0.03 28 1 0.01 -0.01 0.01 -0.01 -0.01 0.02 0.04 0.01 -0.03 29 1 0.02 0.01 -0.00 0.01 0.04 -0.01 -0.04 -0.17 0.04 30 1 0.02 0.02 -0.01 -0.00 0.01 0.01 0.03 -0.01 -0.03 31 6 -0.02 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.01 0.00 32 6 -0.03 0.00 0.01 -0.02 0.00 0.01 0.03 -0.00 -0.02 33 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 34 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 35 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 36 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 37 1 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 39 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 -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 -0.01 -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 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 44 1 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 45 1 0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.01 0.02 46 1 -0.03 -0.00 0.02 -0.02 0.00 0.01 0.04 -0.02 -0.01 47 1 -0.03 0.00 0.00 -0.03 0.01 0.00 0.07 -0.02 -0.03 48 1 -0.06 0.04 -0.03 -0.04 0.03 -0.03 0.04 -0.07 0.05 49 1 -0.03 0.02 0.00 -0.02 0.01 0.01 0.02 -0.02 -0.07 50 1 0.01 0.00 -0.04 -0.00 -0.01 -0.03 -0.03 0.04 0.06 51 1 -0.08 -0.14 -0.15 -0.10 -0.04 -0.10 0.14 0.08 0.22 52 1 -0.07 0.10 -0.01 0.02 0.15 0.01 -0.15 -0.31 -0.02 53 1 -0.10 0.15 0.13 -0.01 -0.08 -0.12 -0.10 0.06 0.18 54 6 0.00 0.03 -0.04 -0.01 0.05 -0.05 0.01 -0.11 0.14 55 1 -0.06 -0.07 0.11 -0.02 -0.00 -0.01 0.01 -0.10 0.14 56 1 -0.09 0.04 -0.03 -0.03 0.06 -0.10 0.02 -0.13 0.17 57 1 -0.09 0.14 -0.17 -0.04 0.05 -0.08 0.01 -0.11 0.13 58 1 -0.06 -0.02 -0.04 0.15 0.06 0.13 0.13 -0.01 0.02 59 1 0.15 0.01 0.07 0.18 -0.04 -0.15 0.00 -0.05 -0.01 60 1 -0.21 -0.09 -0.05 0.08 -0.12 -0.19 -0.06 0.00 0.01 61 1 0.00 -0.04 0.06 0.02 -0.07 0.05 -0.01 -0.00 -0.01 62 1 0.02 0.18 -0.05 -0.09 -0.01 0.28 -0.02 0.07 0.01 63 35 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 64 6 -0.02 0.06 -0.10 -0.00 0.05 -0.07 -0.00 0.04 -0.06 65 1 0.01 0.13 -0.25 -0.07 -0.10 0.20 -0.03 -0.04 0.03 66 1 0.05 0.03 -0.06 -0.17 0.11 -0.08 -0.07 0.07 -0.10 67 1 0.07 0.03 -0.04 -0.16 0.17 -0.23 -0.06 0.06 -0.10 68 1 0.05 -0.04 0.01 -0.05 -0.10 0.00 -0.10 -0.00 0.04 69 1 0.04 -0.09 -0.00 -0.02 -0.21 -0.02 0.04 -0.14 0.04 70 1 0.09 0.02 -0.01 -0.05 0.03 0.02 -0.06 -0.05 -0.03 71 1 -0.08 0.01 -0.02 -0.14 -0.01 -0.06 -0.04 -0.02 0.05 72 1 -0.01 0.03 -0.02 -0.01 0.01 0.03 0.02 0.00 0.00 73 8 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 74 1 0.04 -0.03 0.02 0.00 0.00 -0.01 0.01 0.01 0.01 75 1 0.37 0.04 -0.04 -0.13 0.00 0.03 0.03 -0.02 -0.03 76 1 -0.16 0.13 -0.12 0.03 -0.05 0.04 -0.12 0.03 -0.05 61 62 63 A A A Frequencies -- 749.2597 757.6812 806.1317 Red. masses -- 1.1580 2.5713 2.1197 Frc consts -- 0.3830 0.8697 0.8116 IR Inten -- 1.6629 10.8947 2.4095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.14 0.01 -0.02 0.04 -0.01 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 -0.07 3 6 -0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.03 -0.05 0.05 4 6 0.00 0.00 -0.00 -0.00 -0.04 0.04 -0.05 -0.05 0.09 5 6 0.01 -0.00 -0.00 -0.07 0.02 0.02 -0.07 0.03 0.11 6 6 -0.01 -0.01 0.01 0.04 0.11 -0.08 -0.00 -0.00 -0.00 7 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.01 0.00 -0.01 -0.07 -0.02 0.10 0.01 -0.05 -0.04 9 6 0.00 0.00 0.00 -0.04 -0.04 -0.05 -0.00 0.01 0.01 10 6 -0.00 0.01 0.00 0.04 -0.06 -0.02 0.03 0.06 0.01 11 6 0.01 -0.00 0.01 -0.08 0.05 -0.08 0.05 -0.04 0.09 12 6 0.00 -0.00 -0.00 -0.01 0.05 0.05 0.02 -0.05 -0.06 13 1 0.00 -0.00 -0.00 0.02 0.03 0.11 0.02 -0.03 -0.16 14 1 -0.01 -0.00 -0.00 0.07 -0.04 -0.02 -0.05 0.05 0.02 15 6 -0.00 0.00 -0.00 0.02 0.02 0.02 0.02 0.02 -0.01 16 1 0.01 -0.00 0.01 -0.09 0.02 -0.07 0.14 0.02 0.09 17 1 -0.01 0.00 0.00 0.10 0.00 -0.02 -0.06 0.06 0.05 18 6 -0.01 0.00 0.00 0.07 -0.01 -0.02 -0.05 0.02 0.01 19 6 -0.00 0.00 -0.01 0.07 -0.01 0.02 0.00 0.02 -0.03 20 1 -0.01 -0.00 -0.01 0.16 0.04 0.05 -0.02 0.00 -0.05 21 6 0.00 -0.01 -0.00 -0.01 0.07 0.02 0.01 -0.05 -0.02 22 1 -0.01 -0.00 -0.01 0.11 -0.06 0.06 -0.07 -0.06 -0.05 23 6 0.00 -0.00 0.00 -0.04 -0.03 -0.06 0.00 0.01 0.02 24 6 -0.00 0.00 0.01 -0.02 0.00 -0.06 -0.01 0.00 0.01 25 1 -0.02 0.00 0.01 -0.03 0.00 -0.06 -0.02 -0.01 0.00 26 6 0.00 -0.00 0.00 -0.04 0.04 0.04 0.00 -0.01 -0.01 27 6 0.01 0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 -0.01 28 1 0.01 0.06 -0.03 0.04 0.02 -0.04 -0.01 -0.00 0.01 29 1 -0.00 0.04 -0.03 -0.03 -0.14 0.03 0.02 0.06 -0.02 30 1 -0.02 0.00 -0.01 0.02 -0.01 -0.03 0.00 0.02 0.00 31 6 -0.01 -0.05 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 32 6 -0.02 -0.06 -0.02 0.01 -0.02 -0.02 0.00 0.00 0.00 33 6 0.00 -0.04 -0.03 0.00 -0.02 0.00 0.01 0.01 -0.01 34 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 35 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 36 1 -0.02 0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.00 0.01 37 1 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.02 38 1 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 39 6 -0.00 0.02 0.03 0.00 0.01 0.01 -0.00 0.00 0.01 40 1 -0.02 0.03 0.04 -0.01 0.00 0.01 0.01 0.01 0.01 41 1 -0.02 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.02 0.01 42 1 -0.02 0.03 0.04 -0.01 0.01 0.02 0.00 -0.01 -0.01 43 1 -0.03 0.02 0.02 -0.02 0.01 0.00 0.01 -0.01 -0.00 44 1 0.06 0.27 -0.21 0.02 0.08 -0.06 0.00 -0.02 0.01 45 1 0.08 0.02 0.31 0.03 -0.00 0.11 -0.00 0.00 -0.04 46 1 0.17 0.36 -0.31 0.06 0.09 -0.09 0.00 -0.02 0.02 47 1 -0.03 0.11 0.49 0.04 0.01 0.12 -0.02 0.01 -0.02 48 1 0.19 0.18 -0.19 0.06 0.00 -0.02 0.00 0.01 -0.01 49 1 -0.07 0.11 0.32 -0.03 0.02 0.02 0.02 -0.01 0.04 50 1 -0.02 0.03 -0.02 -0.02 0.05 0.03 -0.00 -0.02 -0.01 51 1 -0.01 -0.01 -0.02 0.11 -0.01 0.09 -0.06 0.00 -0.04 52 1 0.01 0.02 0.00 -0.10 -0.22 -0.04 0.03 0.08 0.01 53 1 0.01 -0.01 -0.01 -0.09 0.10 0.14 0.03 -0.05 -0.04 54 6 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.01 -0.01 0.03 55 1 0.00 0.00 -0.01 -0.02 -0.06 0.10 0.02 0.00 -0.03 56 1 0.00 -0.00 0.00 -0.03 -0.03 0.06 0.02 -0.01 -0.01 57 1 0.00 -0.01 0.01 -0.03 0.04 -0.05 0.02 -0.08 0.08 58 1 0.02 -0.00 0.01 -0.13 0.02 -0.09 0.10 0.00 0.11 59 1 -0.01 -0.00 0.00 0.14 -0.00 0.01 -0.00 -0.00 -0.03 60 1 -0.00 -0.00 0.00 0.01 0.03 -0.01 0.00 -0.03 -0.02 61 1 0.00 0.00 0.01 -0.02 -0.02 -0.14 -0.10 0.00 0.09 62 1 0.01 0.01 -0.01 -0.08 -0.10 0.11 0.00 -0.03 -0.05 63 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 64 6 -0.00 0.01 -0.01 -0.00 -0.04 0.06 -0.04 0.08 -0.10 65 1 -0.00 -0.01 0.01 0.03 0.06 -0.07 -0.01 0.10 -0.23 66 1 -0.01 0.01 -0.02 0.08 -0.07 0.12 -0.00 0.08 -0.15 67 1 -0.01 0.01 -0.01 0.09 -0.06 0.13 0.06 -0.03 0.02 68 1 -0.02 0.01 0.01 0.22 -0.11 -0.11 0.30 -0.21 -0.17 69 1 0.01 -0.02 0.01 -0.10 0.21 -0.11 -0.24 0.31 -0.16 70 1 -0.01 -0.02 -0.01 0.12 0.17 0.10 0.19 0.20 0.12 71 1 0.01 -0.00 0.02 -0.09 0.02 -0.19 -0.18 0.02 -0.21 72 1 0.00 -0.00 -0.00 -0.03 0.04 0.01 0.04 0.09 -0.01 73 8 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.01 -0.00 0.01 74 1 -0.00 0.00 0.00 0.02 -0.03 -0.02 0.03 -0.01 0.00 75 1 0.00 -0.01 -0.01 -0.03 0.09 0.12 -0.05 0.15 0.12 76 1 -0.03 0.01 -0.01 0.28 -0.10 0.11 0.09 -0.23 0.05 64 65 66 A A A Frequencies -- 820.2709 822.8602 830.5078 Red. masses -- 2.3787 2.2349 2.0621 Frc consts -- 0.9430 0.8916 0.8380 IR Inten -- 0.4865 1.3445 1.7270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.03 -0.01 2 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 3 6 -0.00 -0.00 -0.01 -0.03 -0.04 -0.03 0.01 0.04 0.02 4 6 0.00 -0.01 -0.00 0.01 -0.05 0.00 -0.00 0.02 -0.01 5 6 0.01 0.01 -0.00 0.02 0.05 0.03 -0.00 -0.02 -0.05 6 6 -0.00 0.01 0.00 -0.01 0.04 0.03 0.00 -0.02 -0.02 7 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 0.02 0.01 -0.03 -0.07 0.01 0.04 9 6 0.00 -0.02 -0.01 0.01 -0.11 -0.05 -0.01 0.04 0.03 10 6 -0.00 -0.02 0.01 -0.03 -0.11 0.04 0.10 0.04 -0.01 11 6 0.00 0.02 -0.01 0.05 0.12 -0.02 -0.03 -0.04 -0.05 12 6 0.00 0.02 0.01 0.01 0.09 0.05 0.00 -0.06 0.02 13 1 -0.01 0.01 0.06 -0.08 0.03 0.35 0.03 0.01 -0.26 14 1 0.01 -0.03 -0.02 0.06 -0.16 -0.11 0.12 0.17 0.13 15 6 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.05 0.02 0.06 16 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.04 -0.11 0.25 -0.07 17 1 0.00 -0.01 -0.01 -0.01 -0.05 -0.03 0.20 -0.03 -0.05 18 6 -0.00 -0.00 -0.00 -0.07 -0.03 -0.02 -0.07 0.01 0.01 19 6 0.01 -0.00 -0.02 -0.03 -0.01 -0.04 0.10 0.00 -0.06 20 1 0.02 -0.00 -0.02 0.02 0.02 -0.01 0.16 0.02 -0.05 21 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 -0.02 -0.06 22 1 -0.06 0.01 -0.02 -0.01 -0.08 -0.02 0.00 -0.25 -0.04 23 6 0.01 0.02 0.03 0.04 0.04 0.04 -0.01 0.02 0.02 24 6 -0.02 -0.01 0.01 -0.04 -0.02 0.05 -0.04 -0.03 0.04 25 1 -0.00 -0.02 -0.00 -0.07 -0.01 0.06 -0.07 -0.04 0.04 26 6 -0.04 -0.01 -0.05 -0.00 -0.04 -0.02 -0.02 -0.04 -0.01 27 6 -0.01 0.01 -0.02 0.03 0.07 -0.04 0.03 0.08 -0.04 28 1 -0.01 -0.12 0.09 -0.01 0.07 -0.02 0.01 0.08 -0.03 29 1 0.05 0.02 0.04 0.04 0.14 -0.05 0.04 0.10 -0.04 30 1 0.08 0.16 -0.02 0.01 0.05 -0.02 0.03 0.08 -0.04 31 6 0.00 0.04 0.06 0.01 -0.07 0.02 0.01 -0.08 0.02 32 6 0.04 0.00 0.02 0.01 0.00 0.01 0.02 0.00 0.01 33 6 0.12 -0.06 -0.13 0.00 0.05 0.01 0.03 0.05 -0.01 34 6 -0.03 -0.13 0.01 -0.02 0.00 0.01 -0.02 -0.02 0.01 35 6 -0.10 0.02 -0.09 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 36 1 0.10 -0.00 0.06 0.04 -0.01 0.02 0.07 -0.02 0.04 37 1 -0.12 0.17 -0.21 -0.01 0.03 -0.03 -0.04 0.07 -0.07 38 1 -0.09 0.16 -0.19 0.01 0.01 -0.00 -0.00 0.04 -0.04 39 6 -0.00 0.08 0.18 -0.01 -0.02 -0.02 -0.01 -0.00 0.01 40 1 -0.00 0.26 0.28 0.03 -0.02 -0.05 0.03 0.03 -0.00 41 1 -0.00 0.17 0.15 0.02 0.04 0.03 0.02 0.09 0.07 42 1 -0.02 0.05 0.01 0.03 -0.04 -0.06 0.03 -0.04 -0.08 43 1 0.02 -0.13 0.04 0.05 -0.03 -0.02 0.07 -0.07 -0.02 44 1 0.32 0.09 -0.23 -0.08 -0.14 0.13 -0.04 -0.16 0.12 45 1 0.09 0.01 0.12 -0.03 0.00 -0.22 -0.00 0.00 -0.25 46 1 -0.21 0.01 0.06 0.10 -0.08 0.04 0.10 -0.09 0.05 47 1 0.11 -0.07 -0.10 -0.13 0.05 -0.04 -0.14 0.06 -0.05 48 1 -0.19 -0.11 0.19 0.08 0.10 -0.12 0.08 0.11 -0.13 49 1 0.01 -0.06 -0.18 0.05 0.00 0.24 0.05 0.00 0.26 50 1 -0.01 -0.08 -0.00 -0.04 -0.00 -0.04 -0.06 0.01 -0.05 51 1 -0.04 -0.01 -0.05 0.03 0.00 -0.03 0.06 -0.02 -0.00 52 1 0.06 0.09 0.01 0.05 0.10 0.04 -0.09 0.05 0.06 53 1 0.04 -0.00 -0.03 0.03 0.05 0.05 -0.09 0.04 0.10 54 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.02 -0.01 0.01 55 1 -0.01 0.00 0.01 0.02 0.12 -0.10 0.02 0.06 -0.08 56 1 -0.00 -0.01 0.01 0.04 -0.04 0.09 0.03 -0.02 0.01 57 1 -0.00 0.01 -0.01 0.04 0.02 0.03 0.03 -0.07 0.08 58 1 0.01 0.01 -0.02 0.11 0.05 -0.08 -0.11 -0.01 -0.02 59 1 -0.02 -0.01 0.02 -0.12 -0.06 0.11 0.19 0.07 0.00 60 1 -0.01 0.03 0.03 -0.03 0.19 0.17 -0.02 -0.06 -0.05 61 1 0.01 0.00 -0.07 0.03 -0.00 -0.41 -0.02 0.00 0.16 62 1 0.00 0.01 0.00 0.07 0.08 0.00 -0.09 -0.04 0.03 63 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 64 6 0.00 -0.00 0.01 0.00 0.02 -0.00 0.00 -0.04 0.03 65 1 0.00 -0.01 0.01 0.00 -0.03 -0.00 0.00 0.01 0.03 66 1 -0.00 0.00 -0.00 -0.01 0.03 -0.09 0.03 -0.06 0.12 67 1 -0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 0.02 0.00 68 1 -0.01 -0.00 0.00 0.03 -0.07 -0.02 -0.03 0.05 0.03 69 1 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.05 0.01 70 1 -0.01 0.00 -0.00 -0.01 0.05 0.02 -0.01 -0.05 -0.02 71 1 -0.01 -0.00 -0.01 -0.11 -0.02 -0.12 0.05 0.02 0.11 72 1 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.01 0.00 -0.02 73 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 75 1 0.01 -0.00 -0.00 0.01 0.03 0.01 0.01 -0.02 -0.00 76 1 -0.00 0.01 0.00 -0.00 0.01 0.01 0.02 -0.02 -0.00 67 68 69 A A A Frequencies -- 843.6400 846.9872 852.7882 Red. masses -- 1.9401 2.2293 1.5913 Frc consts -- 0.8136 0.9423 0.6818 IR Inten -- 0.4955 0.9658 0.2397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.07 -0.03 -0.10 -0.09 0.01 -0.01 -0.00 2 6 0.02 0.03 -0.07 0.02 0.04 -0.09 0.00 0.01 -0.00 3 6 -0.03 0.05 0.08 -0.02 0.09 0.11 0.00 0.02 0.01 4 6 -0.03 -0.01 0.03 -0.05 0.02 0.04 0.00 0.00 -0.00 5 6 0.05 -0.01 -0.02 0.04 -0.05 -0.04 -0.00 -0.01 -0.02 6 6 -0.01 -0.04 0.03 -0.01 -0.07 0.01 -0.00 -0.00 -0.00 7 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.03 0.05 -0.00 0.00 0.05 0.01 -0.03 0.02 0.01 9 6 0.03 -0.02 0.01 0.04 0.02 0.01 0.00 -0.01 0.01 10 6 0.02 -0.04 0.01 -0.05 -0.02 -0.02 0.02 -0.01 -0.01 11 6 0.02 0.04 -0.07 -0.02 -0.00 -0.01 -0.01 0.00 -0.02 12 6 0.00 0.00 0.04 -0.01 0.05 0.02 0.00 0.01 0.02 13 1 -0.08 0.02 0.02 -0.02 0.01 0.17 0.01 0.01 -0.00 14 1 0.13 0.03 0.03 -0.08 -0.09 -0.06 0.02 0.02 0.02 15 6 -0.05 -0.01 0.05 0.02 -0.01 -0.03 -0.01 0.01 -0.00 16 1 -0.16 0.20 -0.10 0.02 -0.17 0.02 -0.04 -0.00 -0.02 17 1 0.17 -0.11 -0.09 -0.10 0.03 0.03 0.04 0.04 0.02 18 6 -0.07 -0.01 0.03 0.08 -0.01 -0.01 -0.01 0.01 -0.06 19 6 0.01 0.01 -0.03 -0.04 -0.02 0.05 0.05 0.03 -0.06 20 1 0.04 0.04 -0.00 -0.07 -0.04 0.03 0.11 -0.02 -0.12 21 6 -0.00 -0.01 -0.04 -0.00 0.03 0.05 -0.01 0.00 0.07 22 1 0.01 -0.17 -0.02 0.05 0.20 0.05 -0.38 0.27 -0.07 23 6 0.02 0.02 0.02 -0.01 -0.02 -0.03 0.00 -0.01 0.09 24 6 0.03 -0.02 0.03 -0.02 0.02 -0.03 -0.05 0.03 -0.08 25 1 0.05 -0.03 0.02 -0.02 0.04 -0.00 -0.09 -0.05 -0.17 26 6 0.04 -0.00 -0.01 -0.03 0.01 0.02 -0.00 0.00 -0.00 27 6 -0.01 -0.03 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 28 1 -0.02 -0.08 0.05 0.02 0.07 -0.05 -0.01 -0.03 0.02 29 1 0.01 0.02 0.01 -0.02 -0.05 -0.00 -0.00 0.02 -0.01 30 1 -0.01 0.00 0.04 0.00 -0.02 -0.03 -0.01 0.01 0.02 31 6 0.01 0.07 -0.01 -0.01 -0.05 0.00 0.01 -0.00 0.02 32 6 -0.02 0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 -0.01 33 6 -0.05 -0.05 0.00 0.04 0.04 -0.00 -0.02 -0.00 0.01 34 6 0.02 0.03 -0.02 -0.02 -0.03 0.01 0.00 0.02 0.00 35 6 0.03 -0.00 0.02 -0.03 0.00 -0.02 0.01 -0.00 0.01 36 1 -0.08 0.02 -0.05 0.06 -0.01 0.04 -0.02 0.00 -0.02 37 1 0.04 -0.09 0.08 -0.04 0.07 -0.07 0.02 -0.03 0.03 38 1 0.02 -0.06 0.06 -0.02 0.05 -0.06 0.02 -0.03 0.03 39 6 0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.02 40 1 -0.04 -0.05 -0.01 0.03 0.04 0.02 -0.00 -0.04 -0.04 41 1 -0.02 -0.11 -0.09 0.02 0.09 0.07 -0.00 -0.03 -0.02 42 1 -0.04 0.05 0.10 0.03 -0.04 -0.08 -0.00 -0.00 0.01 43 1 -0.09 0.09 0.03 0.08 -0.07 -0.02 -0.03 0.03 0.00 44 1 0.03 0.18 -0.13 -0.02 -0.14 0.11 -0.03 0.02 0.00 45 1 -0.02 0.01 0.27 0.02 -0.01 -0.22 -0.02 0.00 0.03 46 1 -0.15 0.09 -0.03 0.12 -0.07 0.02 0.01 0.01 -0.02 47 1 0.14 -0.06 0.04 -0.11 0.05 -0.02 0.03 -0.01 0.00 48 1 -0.10 -0.12 0.15 0.08 0.10 -0.13 0.03 -0.04 0.04 49 1 -0.01 -0.03 -0.26 -0.01 0.03 0.21 0.02 -0.02 -0.01 50 1 0.08 -0.07 0.03 -0.07 0.07 -0.03 0.04 -0.03 0.01 51 1 0.03 0.00 0.00 0.02 0.00 0.03 -0.33 -0.04 -0.24 52 1 -0.06 0.08 0.06 0.03 -0.13 -0.06 0.39 0.26 -0.09 53 1 -0.05 0.05 0.09 0.03 -0.02 -0.06 0.28 -0.08 -0.27 54 6 -0.03 0.02 -0.03 0.03 -0.00 -0.00 0.00 -0.07 0.08 55 1 0.02 0.11 -0.13 -0.03 -0.09 0.12 0.01 -0.00 0.07 56 1 0.04 0.01 -0.00 -0.05 0.01 -0.01 0.02 -0.11 0.18 57 1 0.04 -0.03 0.05 -0.05 0.07 -0.10 0.02 -0.00 0.07 58 1 0.03 0.03 -0.07 0.01 -0.01 -0.02 -0.04 -0.00 -0.02 59 1 -0.00 0.03 0.07 -0.05 -0.03 -0.03 -0.02 -0.00 0.01 60 1 -0.00 0.08 0.10 0.05 -0.03 -0.02 -0.00 0.02 0.03 61 1 0.08 0.02 -0.14 0.15 0.00 0.03 0.01 0.00 -0.03 62 1 -0.01 0.08 0.01 0.01 0.06 0.02 -0.04 0.01 0.00 63 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 64 6 0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.01 0.01 65 1 -0.01 -0.01 0.06 -0.01 0.01 0.06 0.00 0.01 0.01 66 1 -0.01 -0.00 0.03 -0.02 -0.01 0.08 0.02 -0.02 0.05 67 1 -0.02 0.05 -0.05 -0.03 0.11 -0.11 0.01 0.01 0.00 68 1 0.08 -0.06 -0.05 0.07 -0.05 -0.06 -0.01 0.01 0.01 69 1 -0.21 -0.01 -0.10 -0.27 0.01 -0.11 -0.01 -0.02 -0.00 70 1 0.04 -0.02 0.02 0.05 -0.05 0.01 -0.00 -0.02 -0.01 71 1 -0.04 0.04 0.15 0.03 0.06 0.26 0.01 0.01 0.05 72 1 0.07 0.05 -0.06 0.09 0.05 -0.09 0.00 0.00 -0.01 73 8 0.03 0.01 0.02 0.03 0.01 0.02 -0.00 -0.00 0.00 74 1 0.03 0.01 0.02 0.02 0.01 0.02 0.01 -0.00 0.00 75 1 -0.09 0.02 0.05 -0.12 0.00 0.04 0.01 -0.01 -0.00 76 1 -0.03 -0.26 -0.02 -0.04 -0.33 -0.04 0.01 -0.01 -0.00 70 71 72 A A A Frequencies -- 878.4034 903.7263 912.5138 Red. masses -- 2.0694 1.9371 1.7896 Frc consts -- 0.9408 0.9321 0.8780 IR Inten -- 0.8539 1.8640 12.5464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.03 0.03 -0.03 0.05 -0.07 0.09 2 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.03 -0.01 3 6 0.02 0.03 0.01 -0.02 -0.05 -0.01 0.02 0.09 -0.01 4 6 -0.01 0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.05 0.02 5 6 -0.04 -0.03 -0.02 0.05 0.05 0.01 -0.03 -0.05 0.03 6 6 0.00 -0.01 -0.03 0.01 -0.02 0.04 -0.03 0.09 -0.05 7 35 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.03 0.00 0.01 -0.04 -0.02 0.01 -0.00 9 6 -0.00 0.04 -0.02 0.00 -0.02 0.03 0.01 -0.07 -0.00 10 6 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 -0.00 11 6 -0.03 -0.02 0.05 -0.00 -0.01 -0.05 0.03 0.03 0.03 12 6 0.03 0.05 -0.00 -0.04 -0.05 -0.00 -0.03 -0.04 -0.02 13 1 0.09 0.00 0.16 -0.07 -0.01 -0.18 -0.12 -0.00 -0.10 14 1 -0.12 -0.10 -0.07 0.06 0.09 0.07 -0.03 0.06 0.03 15 6 0.05 0.03 -0.06 -0.03 -0.02 0.04 0.02 -0.03 -0.00 16 1 0.17 -0.20 0.11 -0.14 0.08 -0.09 0.06 -0.00 0.02 17 1 -0.21 0.13 0.09 0.15 -0.07 -0.05 0.03 -0.01 0.01 18 6 -0.01 -0.03 -0.04 0.09 0.04 0.04 0.01 0.04 0.04 19 6 0.00 -0.06 0.01 -0.00 0.02 0.01 -0.00 0.03 -0.00 20 1 0.01 -0.05 0.02 -0.05 -0.04 -0.05 -0.02 0.02 -0.01 21 6 0.02 0.04 0.00 0.01 -0.02 0.02 0.01 -0.03 -0.01 22 1 0.07 -0.03 0.03 0.04 0.14 0.02 0.02 -0.01 -0.01 23 6 0.02 0.08 0.03 -0.03 -0.04 -0.06 -0.02 -0.04 -0.03 24 6 -0.09 -0.07 0.04 -0.03 0.04 -0.01 0.01 0.04 0.00 25 1 -0.14 -0.04 0.08 -0.02 0.09 0.06 0.02 0.04 0.01 26 6 -0.05 -0.08 -0.04 -0.09 -0.03 -0.02 -0.02 -0.00 -0.01 27 6 0.02 0.10 -0.08 -0.01 0.07 -0.06 -0.01 0.01 -0.02 28 1 -0.01 -0.10 0.10 -0.01 -0.15 0.12 -0.02 -0.07 0.05 29 1 0.12 0.18 0.02 0.09 0.08 0.06 0.03 0.04 0.02 30 1 0.14 0.31 -0.05 0.16 0.33 -0.06 0.04 0.09 -0.00 31 6 0.05 -0.01 0.07 0.04 -0.04 0.08 0.01 -0.01 0.02 32 6 0.02 0.01 -0.01 0.04 -0.00 -0.01 0.01 -0.00 -0.00 33 6 -0.04 -0.03 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 34 6 -0.00 0.04 -0.00 -0.02 0.03 0.01 -0.01 0.01 0.00 35 6 0.03 0.00 0.03 0.02 -0.00 0.02 0.00 -0.00 0.01 36 1 -0.06 0.01 -0.05 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 37 1 0.03 -0.08 0.06 0.00 -0.03 0.00 -0.00 -0.00 -0.00 38 1 0.05 -0.08 0.08 0.05 -0.05 0.06 0.02 -0.01 0.02 39 6 0.01 -0.01 -0.04 -0.01 -0.01 -0.03 -0.00 -0.00 -0.01 40 1 -0.02 -0.08 -0.06 0.00 -0.07 -0.07 0.00 -0.02 -0.02 41 1 -0.01 -0.10 -0.06 0.00 -0.03 -0.00 0.00 -0.00 0.00 42 1 -0.02 0.03 0.08 0.01 -0.00 0.02 0.00 -0.00 0.00 43 1 -0.11 0.09 0.04 -0.06 0.05 0.02 -0.01 0.01 0.01 44 1 -0.01 0.13 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.01 45 1 -0.07 0.03 0.16 -0.03 0.02 0.03 -0.00 0.00 0.00 46 1 -0.12 0.03 0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 47 1 0.11 -0.05 -0.04 0.05 -0.01 -0.02 0.01 -0.00 -0.00 48 1 -0.04 -0.11 0.16 0.06 -0.08 0.11 0.02 -0.02 0.03 49 1 0.14 -0.11 -0.06 0.11 -0.08 0.05 0.02 -0.02 0.01 50 1 0.02 -0.18 0.03 -0.11 -0.15 0.08 -0.06 -0.05 0.04 51 1 0.15 0.03 0.05 -0.01 0.02 0.06 -0.04 -0.01 0.00 52 1 -0.06 0.00 0.06 -0.01 -0.19 -0.07 -0.02 -0.05 -0.03 53 1 -0.11 0.03 0.07 0.05 -0.08 -0.09 0.04 -0.02 -0.01 54 6 -0.00 -0.02 -0.00 0.05 0.02 0.00 0.01 0.02 0.02 55 1 -0.01 0.01 0.01 -0.05 -0.22 0.22 -0.00 -0.10 0.04 56 1 0.01 -0.04 0.06 -0.11 0.10 -0.16 -0.02 0.08 -0.15 57 1 -0.01 0.02 -0.02 -0.09 0.05 -0.13 -0.02 -0.08 0.02 58 1 -0.05 -0.04 0.03 -0.00 0.02 -0.02 0.06 0.10 0.07 59 1 0.09 -0.06 -0.07 -0.10 0.06 0.05 -0.05 0.07 0.07 60 1 0.01 -0.12 -0.14 -0.00 0.08 0.10 0.05 0.13 0.13 61 1 0.04 -0.02 0.17 -0.02 0.02 -0.09 -0.03 0.01 -0.24 62 1 0.01 -0.05 0.05 -0.03 0.06 -0.06 -0.02 -0.01 -0.00 63 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 64 6 -0.01 -0.02 -0.00 0.02 0.02 0.01 -0.03 0.01 -0.04 65 1 0.00 0.06 -0.04 -0.00 -0.13 0.11 -0.01 0.13 -0.10 66 1 0.03 -0.04 0.11 -0.06 0.06 -0.17 0.04 -0.03 0.12 67 1 0.02 0.04 -0.01 -0.04 -0.06 0.01 0.02 0.10 -0.05 68 1 -0.02 0.02 0.00 0.02 0.04 0.03 -0.02 -0.19 -0.09 69 1 -0.00 0.01 0.00 0.02 -0.04 0.01 -0.08 0.05 -0.06 70 1 0.01 -0.04 -0.02 -0.03 0.10 0.08 0.06 -0.24 -0.21 71 1 0.06 0.01 0.08 -0.07 -0.01 -0.17 0.05 0.02 0.38 72 1 0.00 -0.02 -0.02 -0.02 0.06 0.06 0.05 -0.18 -0.17 73 8 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 74 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.05 -0.04 0.03 75 1 0.02 -0.03 -0.01 -0.08 0.10 0.06 0.21 -0.29 -0.18 76 1 0.02 0.01 -0.00 0.00 -0.08 0.03 -0.08 0.25 -0.09 73 74 75 A A A Frequencies -- 928.3404 937.9731 941.9417 Red. masses -- 1.9920 1.2324 1.8562 Frc consts -- 1.0115 0.6388 0.9703 IR Inten -- 2.3236 2.3565 4.9657 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.00 -0.00 -0.00 0.00 0.01 -0.03 2 6 0.00 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 3 6 -0.04 0.01 0.03 0.00 -0.00 0.00 0.01 -0.00 0.01 4 6 0.06 -0.04 -0.06 0.00 0.00 -0.00 -0.00 0.02 -0.02 5 6 0.01 0.08 -0.02 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 6 6 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 7 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.03 9 6 0.04 -0.03 -0.01 -0.00 0.00 -0.00 -0.01 0.04 -0.04 10 6 0.01 -0.02 0.01 0.00 -0.00 0.00 0.02 -0.03 0.04 11 6 -0.09 0.06 0.05 -0.00 0.00 0.00 0.00 0.00 0.02 12 6 -0.05 -0.06 -0.04 -0.00 0.01 -0.00 -0.01 0.05 -0.02 13 1 -0.21 -0.00 -0.17 -0.00 -0.00 0.02 -0.05 -0.00 0.21 14 1 -0.11 0.09 0.06 -0.00 -0.01 -0.01 -0.04 -0.13 -0.12 15 6 0.11 -0.03 -0.07 0.00 -0.00 -0.00 0.03 -0.04 -0.00 16 1 0.31 -0.18 0.15 0.01 -0.00 0.00 0.05 -0.01 0.00 17 1 -0.05 0.17 0.15 -0.01 -0.01 -0.00 -0.05 -0.11 -0.04 18 6 -0.03 0.08 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.04 19 6 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.06 -0.00 20 1 0.04 0.02 0.01 0.00 0.02 0.01 0.04 0.17 0.11 21 6 -0.02 0.02 -0.02 0.00 -0.00 -0.01 0.03 -0.03 -0.05 22 1 0.02 -0.09 -0.00 -0.00 -0.02 -0.00 0.02 -0.15 -0.05 23 6 0.02 -0.02 0.00 -0.00 -0.01 0.00 -0.05 -0.11 -0.00 24 6 -0.01 0.01 0.01 0.01 0.01 -0.00 0.06 0.11 0.02 25 1 -0.04 -0.04 -0.05 0.02 0.00 -0.01 0.15 0.05 -0.06 26 6 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.05 -0.02 27 6 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.03 28 1 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.08 -0.25 0.18 29 1 -0.01 0.03 -0.02 -0.00 -0.03 0.01 0.07 0.08 0.06 30 1 -0.04 -0.06 0.02 0.01 0.01 -0.00 0.06 0.17 0.04 31 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.04 32 6 -0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.03 0.01 33 6 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.03 0.03 -0.03 34 6 0.01 -0.00 -0.00 -0.05 0.02 -0.03 -0.03 0.03 0.02 35 6 -0.00 0.00 -0.01 -0.00 -0.08 0.02 -0.00 0.01 0.04 36 1 -0.01 0.00 -0.00 0.31 -0.08 0.36 0.01 -0.02 -0.06 37 1 0.00 -0.00 0.01 0.02 0.18 -0.01 -0.06 0.00 -0.11 38 1 -0.01 0.01 -0.01 -0.07 0.22 -0.19 0.14 -0.11 0.11 39 6 0.00 0.00 0.01 -0.02 0.07 -0.05 -0.03 -0.03 -0.02 40 1 -0.00 0.01 0.02 -0.01 -0.39 -0.31 0.05 0.02 -0.04 41 1 -0.00 -0.00 -0.01 0.02 -0.13 0.15 0.02 0.10 0.06 42 1 -0.01 0.01 0.00 0.06 0.13 0.42 0.04 -0.09 -0.17 43 1 -0.00 -0.00 -0.00 0.11 0.06 0.33 0.01 -0.02 -0.09 44 1 0.01 -0.00 0.00 0.06 0.01 -0.03 -0.06 -0.01 0.00 45 1 -0.01 0.00 0.01 0.02 0.01 -0.01 0.11 -0.02 -0.08 46 1 -0.01 -0.00 0.00 0.03 -0.02 0.02 0.04 0.04 -0.04 47 1 0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.09 48 1 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.09 -0.07 0.08 49 1 -0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.06 0.01 -0.03 50 1 0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.15 -0.12 0.14 51 1 0.04 -0.06 -0.05 -0.02 -0.01 -0.01 -0.22 -0.09 -0.11 52 1 0.00 0.04 0.02 0.00 0.02 -0.00 0.02 0.09 -0.03 53 1 -0.04 0.06 0.07 0.01 0.01 0.01 0.18 0.10 0.08 54 6 -0.01 0.01 0.06 -0.00 0.00 -0.00 -0.03 0.02 -0.01 55 1 0.04 -0.12 -0.03 0.00 0.02 -0.02 0.03 0.11 -0.14 56 1 0.03 0.09 -0.23 0.01 -0.00 -0.00 0.06 0.01 -0.03 57 1 0.02 -0.27 0.19 0.01 -0.01 0.01 0.05 -0.06 0.09 58 1 -0.22 0.09 0.08 0.00 -0.01 -0.01 0.03 -0.10 -0.07 59 1 0.01 0.01 0.04 0.01 -0.01 -0.01 0.07 -0.12 -0.06 60 1 0.05 0.04 0.04 -0.00 -0.01 -0.01 -0.04 -0.11 -0.13 61 1 0.09 -0.00 -0.11 0.01 -0.00 0.02 0.05 -0.02 0.15 62 1 -0.00 0.04 0.02 0.00 -0.00 0.01 0.05 -0.04 0.07 63 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 64 6 0.02 -0.00 0.06 -0.00 -0.00 0.00 -0.01 -0.02 0.01 65 1 0.02 -0.13 0.06 0.00 0.00 -0.01 0.01 0.06 -0.06 66 1 -0.02 0.03 -0.14 0.00 -0.00 0.01 0.04 -0.05 0.09 67 1 -0.00 -0.14 0.12 0.00 -0.00 0.00 0.03 0.00 0.02 68 1 -0.05 0.12 0.11 -0.00 0.01 0.00 -0.04 0.07 0.03 69 1 0.11 -0.25 0.04 0.01 -0.01 0.00 0.03 -0.04 0.02 70 1 -0.10 0.03 0.06 -0.00 0.00 0.00 -0.03 0.03 0.04 71 1 -0.17 0.02 0.02 0.00 0.00 -0.00 0.04 0.00 -0.03 72 1 -0.02 0.09 0.05 -0.00 0.01 0.00 -0.02 0.04 0.04 73 8 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 74 1 0.06 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 75 1 -0.03 0.03 0.05 -0.01 0.01 0.00 -0.04 0.06 0.04 76 1 0.07 -0.17 0.01 0.01 -0.01 0.00 0.05 -0.06 0.03 76 77 78 A A A Frequencies -- 945.9635 952.2766 960.2513 Red. masses -- 2.0966 1.9812 2.0751 Frc consts -- 1.1054 1.0585 1.1274 IR Inten -- 5.0263 3.1908 2.4051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.03 -0.01 0.00 0.02 0.01 0.06 -0.03 2 6 -0.01 0.06 0.04 0.00 -0.00 -0.01 -0.02 -0.03 0.04 3 6 -0.03 0.04 -0.01 -0.01 0.00 -0.00 0.04 -0.04 -0.02 4 6 0.08 -0.06 -0.05 -0.00 -0.01 0.01 -0.03 0.09 -0.00 5 6 -0.05 0.04 0.11 0.02 0.01 0.01 -0.05 -0.10 -0.02 6 6 -0.01 -0.05 -0.07 0.00 0.02 0.01 0.00 -0.07 -0.01 7 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.08 0.02 -0.01 0.01 -0.01 -0.01 -0.10 0.06 -0.01 9 6 0.08 0.04 0.07 -0.01 -0.01 0.01 0.06 -0.03 0.07 10 6 0.02 -0.03 -0.07 -0.02 0.01 -0.02 0.03 -0.02 -0.07 11 6 0.02 -0.01 0.02 -0.02 0.01 -0.00 0.10 0.03 0.01 12 6 0.03 0.03 -0.02 0.01 -0.02 0.00 0.00 0.01 0.04 13 1 0.15 -0.01 0.10 0.01 -0.00 -0.08 -0.10 0.02 0.04 14 1 0.06 -0.08 -0.09 0.01 0.05 0.04 -0.05 0.04 0.07 15 6 -0.03 0.01 0.04 -0.00 0.02 -0.00 -0.01 -0.04 -0.04 16 1 -0.09 0.14 -0.04 0.02 0.00 0.02 -0.01 -0.14 0.00 17 1 0.01 -0.12 -0.09 0.01 0.06 0.03 -0.08 0.01 0.02 18 6 0.01 -0.05 0.02 -0.00 0.00 -0.01 -0.00 0.03 0.03 19 6 -0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.01 20 1 -0.08 -0.03 0.00 0.00 -0.05 -0.01 -0.06 -0.02 -0.00 21 6 -0.01 0.01 0.03 -0.08 0.03 0.01 -0.03 0.01 0.01 22 1 -0.01 0.10 0.02 -0.10 -0.03 0.01 -0.03 0.01 0.01 23 6 0.00 0.01 -0.01 0.09 0.06 0.02 0.03 0.01 -0.01 24 6 0.00 -0.01 -0.01 0.03 -0.08 -0.04 -0.00 -0.01 -0.01 25 1 0.03 0.03 0.04 0.04 -0.11 -0.08 -0.01 -0.01 -0.01 26 6 -0.01 0.00 -0.00 -0.01 0.04 -0.02 -0.00 -0.00 -0.00 27 6 -0.01 0.00 0.00 -0.05 -0.02 0.03 -0.00 0.00 0.01 28 1 0.01 -0.00 -0.00 0.09 -0.03 -0.02 0.03 0.04 -0.03 29 1 -0.00 -0.04 0.01 -0.04 -0.27 0.10 -0.02 -0.05 0.00 30 1 0.02 0.02 -0.02 0.10 0.08 -0.09 0.00 -0.02 -0.02 31 6 0.00 -0.00 0.00 0.01 0.03 0.02 -0.00 -0.00 0.00 32 6 0.00 -0.00 0.00 0.02 -0.06 0.03 0.01 0.00 0.00 33 6 0.00 0.00 -0.00 0.07 0.03 -0.08 0.00 -0.00 -0.00 34 6 -0.01 0.00 0.00 -0.08 0.06 0.03 -0.00 0.00 0.00 35 6 -0.00 0.00 0.01 -0.01 0.01 0.10 0.00 0.00 0.00 36 1 0.01 -0.00 -0.01 0.12 -0.08 -0.05 0.00 -0.00 -0.01 37 1 -0.01 0.00 -0.02 -0.13 0.06 -0.26 -0.01 -0.00 -0.01 38 1 0.02 -0.01 0.02 0.31 -0.18 0.21 0.02 -0.01 0.01 39 6 -0.00 -0.00 -0.00 -0.06 -0.04 -0.04 -0.00 -0.00 -0.00 40 1 0.01 -0.00 -0.01 0.09 -0.06 -0.16 -0.00 -0.00 -0.00 41 1 0.00 0.01 0.01 0.05 0.17 0.16 -0.00 -0.00 -0.00 42 1 0.01 -0.01 -0.02 0.08 -0.14 -0.22 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.01 0.02 -0.02 -0.10 -0.01 0.01 0.00 44 1 -0.01 -0.00 -0.00 -0.03 0.01 -0.06 0.01 0.01 -0.01 45 1 0.02 -0.00 -0.01 0.25 -0.05 -0.10 -0.00 0.00 0.00 46 1 0.00 0.00 -0.00 0.04 0.06 -0.05 -0.00 -0.00 0.00 47 1 0.00 -0.00 0.01 0.05 -0.03 0.14 0.01 -0.00 -0.01 48 1 0.01 -0.01 0.01 0.01 -0.06 0.08 -0.01 0.01 -0.00 49 1 -0.00 0.00 -0.00 -0.10 0.03 -0.09 0.01 -0.00 0.01 50 1 0.01 0.00 -0.00 0.13 0.05 -0.06 0.03 0.03 -0.03 51 1 0.01 0.03 0.04 0.16 0.03 0.01 0.06 0.01 0.01 52 1 0.02 -0.05 -0.02 0.05 0.05 0.05 0.02 -0.03 -0.00 53 1 0.01 -0.03 -0.05 -0.20 -0.01 0.02 -0.06 -0.01 -0.01 54 6 -0.00 0.00 -0.05 -0.00 -0.01 0.00 -0.01 0.04 0.03 55 1 -0.01 0.11 -0.05 0.00 -0.01 -0.01 0.02 -0.10 -0.03 56 1 0.00 -0.05 0.12 0.00 -0.01 -0.00 0.01 0.11 -0.23 57 1 0.00 0.14 -0.08 0.00 -0.02 0.02 0.00 -0.19 0.11 58 1 0.11 -0.03 -0.01 -0.03 0.05 0.03 0.16 0.12 0.08 59 1 -0.01 -0.11 -0.13 -0.01 0.05 0.02 -0.01 0.04 -0.01 60 1 0.15 -0.02 0.01 0.00 0.02 0.03 0.13 0.11 0.15 61 1 0.17 0.03 0.08 -0.04 0.01 -0.02 0.17 0.03 -0.17 62 1 -0.21 -0.10 -0.09 -0.00 0.01 -0.03 -0.23 0.00 -0.09 63 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 64 6 -0.04 0.07 0.00 0.01 0.01 -0.00 -0.05 -0.03 -0.04 65 1 0.01 0.01 -0.24 -0.00 -0.05 0.06 0.00 0.24 -0.21 66 1 0.05 0.07 -0.28 -0.03 0.03 -0.05 0.12 -0.12 0.29 67 1 0.10 -0.25 0.26 -0.03 0.01 -0.03 0.08 0.13 -0.05 68 1 -0.12 -0.02 0.06 0.03 -0.04 -0.02 -0.09 0.08 0.01 69 1 0.26 -0.10 0.10 -0.04 0.02 -0.02 0.07 0.10 0.06 70 1 -0.13 -0.09 -0.05 0.03 -0.02 -0.02 -0.06 0.08 0.07 71 1 -0.18 0.02 0.20 -0.02 -0.00 0.01 0.23 -0.03 -0.19 72 1 -0.02 0.04 0.03 0.01 -0.03 -0.03 -0.07 0.10 0.14 73 8 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 74 1 0.11 -0.04 0.03 -0.00 0.00 0.00 -0.04 0.02 -0.02 75 1 -0.05 -0.10 -0.02 0.02 -0.03 -0.03 -0.04 0.19 0.11 76 1 0.13 -0.03 0.04 -0.04 0.04 -0.02 0.14 -0.02 0.09 79 80 81 A A A Frequencies -- 967.2132 972.9207 978.8811 Red. masses -- 2.1938 1.3960 1.6021 Frc consts -- 1.2092 0.7785 0.9045 IR Inten -- 7.0200 1.0072 5.6832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.00 -0.00 0.00 0.02 -0.01 -0.00 2 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 3 6 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.01 4 6 -0.01 -0.02 0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 5 6 0.02 0.00 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 6 6 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.02 0.01 0.01 7 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.02 -0.03 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 9 6 -0.03 0.07 0.00 0.01 -0.01 0.01 0.01 -0.04 0.01 10 6 -0.00 -0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.03 -0.01 11 6 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 12 6 -0.04 0.03 -0.02 0.01 -0.01 0.00 0.02 -0.02 0.00 13 1 -0.15 0.01 0.14 0.03 -0.00 -0.04 0.09 -0.01 -0.09 14 1 0.06 -0.09 -0.11 -0.01 0.03 0.03 -0.04 0.06 0.06 15 6 0.03 -0.06 0.03 -0.01 0.01 -0.01 -0.01 0.04 -0.02 16 1 -0.03 0.03 -0.04 0.01 -0.01 0.01 0.04 -0.01 0.04 17 1 0.09 -0.12 -0.04 -0.02 0.03 0.01 -0.07 0.07 0.02 18 6 0.01 0.04 0.05 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 19 6 0.01 -0.01 -0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.02 20 1 0.07 0.06 0.05 -0.01 -0.02 -0.00 -0.03 -0.01 0.02 21 6 -0.15 0.02 -0.02 -0.00 0.01 0.00 -0.03 0.01 0.01 22 1 -0.26 -0.17 -0.03 0.02 0.01 0.01 -0.01 0.01 0.02 23 6 0.15 -0.01 0.01 0.00 0.01 0.00 0.03 0.00 -0.00 24 6 0.04 0.01 -0.06 0.01 -0.01 0.00 0.06 -0.01 -0.00 25 1 0.04 -0.05 -0.13 0.02 -0.02 -0.00 0.09 -0.04 -0.03 26 6 -0.05 0.01 -0.00 0.01 0.01 0.01 -0.01 0.03 0.01 27 6 -0.03 0.02 0.01 -0.01 -0.01 -0.02 -0.05 -0.01 -0.04 28 1 0.07 0.01 -0.03 -0.03 -0.11 0.08 -0.02 -0.25 0.16 29 1 -0.02 -0.17 0.07 0.04 0.04 0.03 0.07 -0.03 0.12 30 1 0.09 0.11 -0.09 0.04 0.10 0.01 0.14 0.27 -0.03 31 6 0.01 -0.04 0.05 0.00 0.02 0.00 0.03 0.01 0.01 32 6 0.00 0.02 -0.03 -0.03 -0.01 -0.03 -0.04 -0.04 -0.02 33 6 -0.04 -0.00 0.05 0.01 0.01 0.03 -0.04 0.05 0.06 34 6 0.04 -0.03 -0.01 -0.02 -0.01 -0.07 0.08 -0.02 0.04 35 6 0.01 -0.00 -0.05 0.09 -0.04 -0.02 -0.07 0.00 -0.07 36 1 -0.09 0.05 0.02 -0.13 0.06 0.07 0.09 -0.00 0.08 37 1 0.09 -0.05 0.17 0.24 -0.16 0.42 -0.06 0.14 -0.10 38 1 -0.18 0.09 -0.11 -0.26 0.08 -0.09 -0.09 0.15 -0.17 39 6 0.02 0.02 0.02 -0.08 0.04 0.06 0.05 -0.02 -0.01 40 1 -0.03 0.03 0.06 0.16 -0.04 -0.15 -0.07 0.07 0.12 41 1 -0.01 -0.05 -0.05 0.09 0.31 0.43 -0.04 -0.13 -0.22 42 1 -0.03 0.05 0.07 0.15 -0.09 -0.10 -0.06 0.03 0.01 43 1 -0.01 -0.00 0.02 -0.01 -0.06 -0.26 0.26 -0.07 0.12 44 1 -0.06 -0.01 0.06 -0.08 -0.04 0.06 -0.21 -0.05 0.13 45 1 -0.14 0.03 0.01 0.07 -0.04 -0.05 0.03 -0.02 -0.09 46 1 0.03 -0.02 -0.01 0.02 0.07 -0.09 0.10 0.06 -0.10 47 1 -0.04 0.03 -0.04 -0.05 0.03 0.07 -0.09 0.04 0.16 48 1 0.09 -0.01 0.01 0.08 -0.07 0.05 0.22 -0.13 0.08 49 1 0.06 -0.03 0.10 -0.06 0.02 -0.07 -0.11 0.03 -0.09 50 1 0.01 0.02 -0.02 0.04 -0.10 0.09 0.03 -0.16 0.16 51 1 0.12 -0.04 -0.07 0.02 0.00 0.01 0.05 -0.00 0.00 52 1 0.24 0.00 -0.03 -0.02 0.01 0.01 -0.01 0.02 0.02 53 1 -0.17 0.06 0.06 -0.03 -0.00 0.00 -0.08 -0.00 0.01 54 6 -0.01 0.04 0.02 -0.00 -0.01 -0.00 -0.02 -0.03 -0.02 55 1 0.02 -0.05 -0.04 -0.00 0.03 -0.01 -0.00 0.11 -0.06 56 1 0.02 0.09 -0.18 0.01 -0.02 0.04 0.03 -0.08 0.15 57 1 0.01 -0.14 0.09 0.01 0.02 -0.00 0.03 0.07 -0.01 58 1 0.08 -0.07 -0.10 -0.02 0.03 0.03 -0.05 0.07 0.08 59 1 0.08 -0.13 -0.10 -0.01 0.04 0.02 -0.02 0.09 0.05 60 1 -0.07 -0.14 -0.13 0.02 0.03 0.03 0.05 0.07 0.08 61 1 0.01 -0.00 0.25 -0.00 0.00 -0.05 -0.02 0.01 -0.12 62 1 -0.01 -0.09 -0.00 -0.01 0.02 -0.01 -0.01 0.05 -0.02 63 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 64 6 0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 65 1 -0.01 -0.03 0.03 -0.00 0.00 0.01 -0.00 0.00 0.01 66 1 -0.03 0.04 -0.08 -0.00 -0.00 0.01 0.00 -0.01 0.04 67 1 -0.02 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.02 68 1 0.02 -0.10 -0.05 0.00 0.01 0.00 0.01 0.04 0.02 69 1 -0.05 0.06 -0.03 0.00 0.00 0.00 0.02 -0.01 0.01 70 1 0.04 -0.06 -0.07 -0.00 0.01 0.01 -0.01 0.03 0.03 71 1 0.03 -0.01 0.05 -0.01 -0.00 -0.01 -0.02 0.00 -0.03 72 1 0.02 -0.06 -0.04 -0.00 0.01 0.00 -0.01 0.03 0.01 73 8 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 74 1 -0.03 0.02 -0.01 0.01 -0.00 0.00 0.02 -0.01 0.00 75 1 -0.02 -0.05 -0.04 0.01 0.01 0.01 0.02 0.02 0.02 76 1 -0.02 0.10 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 82 83 84 A A A Frequencies -- 984.4830 993.1874 1001.7730 Red. masses -- 2.0586 1.8155 2.0721 Frc consts -- 1.1755 1.0551 1.2252 IR Inten -- 9.5010 2.6209 3.4833 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.07 0.02 -0.01 0.06 -0.00 0.05 -0.05 2 6 0.03 0.01 0.01 -0.00 0.03 -0.03 -0.02 -0.05 0.04 3 6 0.02 0.03 0.05 -0.02 -0.05 -0.00 0.03 0.03 -0.02 4 6 0.03 0.01 -0.07 -0.01 0.02 0.03 -0.01 0.00 0.00 5 6 -0.05 -0.03 -0.02 0.00 0.03 -0.06 0.04 -0.07 0.09 6 6 -0.02 0.03 0.02 -0.04 0.00 -0.00 0.02 -0.03 0.01 7 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.06 0.02 0.04 -0.06 -0.00 -0.04 -0.01 0.02 0.01 9 6 -0.04 -0.05 -0.08 0.06 -0.02 0.05 0.00 -0.02 -0.02 10 6 -0.01 0.05 0.08 0.03 0.02 -0.04 -0.00 -0.01 0.01 11 6 0.04 -0.01 0.04 -0.03 -0.01 0.03 -0.07 0.04 0.02 12 6 0.03 -0.03 -0.02 -0.00 0.01 -0.02 -0.09 -0.04 -0.07 13 1 0.08 -0.02 -0.08 0.10 -0.01 0.01 -0.13 -0.02 -0.09 14 1 -0.00 0.03 0.02 -0.15 -0.02 -0.00 -0.08 0.02 -0.03 15 6 -0.04 0.01 0.00 0.02 0.04 -0.01 0.08 0.05 0.07 16 1 -0.01 0.08 0.00 0.13 0.05 0.08 0.19 0.24 0.09 17 1 -0.04 -0.04 -0.04 -0.12 -0.02 -0.01 0.17 0.05 0.04 18 6 0.01 -0.02 0.00 -0.01 -0.06 0.02 -0.01 -0.01 -0.03 19 6 -0.03 0.07 0.02 0.00 0.01 0.01 0.01 -0.03 -0.01 20 1 -0.03 0.07 0.03 -0.07 0.05 0.08 0.10 -0.05 -0.05 21 6 -0.06 -0.06 -0.02 -0.03 0.01 0.01 -0.05 0.03 0.02 22 1 -0.15 -0.09 -0.05 -0.04 0.00 0.00 -0.03 0.05 0.03 23 6 0.07 0.02 -0.00 0.01 -0.04 -0.01 0.04 -0.05 -0.03 24 6 0.05 -0.01 -0.03 0.08 0.04 0.00 0.00 0.04 0.05 25 1 0.07 0.02 0.01 0.15 0.04 -0.00 -0.03 0.04 0.04 26 6 -0.04 0.00 -0.02 -0.04 0.01 -0.02 0.01 -0.01 0.02 27 6 -0.03 0.02 0.03 -0.02 0.01 0.02 0.02 0.00 -0.02 28 1 0.10 0.09 -0.09 0.05 0.05 -0.05 -0.06 -0.01 0.04 29 1 -0.06 -0.22 0.04 -0.04 -0.15 0.03 0.04 0.16 -0.04 30 1 0.06 0.02 -0.10 0.04 0.02 -0.06 -0.05 -0.03 0.06 31 6 0.01 -0.04 0.03 0.02 -0.06 0.03 -0.01 0.01 -0.02 32 6 0.02 0.02 0.00 0.03 0.03 0.02 -0.00 0.01 0.01 33 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.01 -0.01 -0.01 34 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.00 35 6 0.02 0.00 0.00 0.03 0.01 0.02 0.00 0.00 0.02 36 1 -0.06 0.02 -0.03 -0.08 0.02 -0.06 0.01 -0.01 -0.01 37 1 0.04 -0.07 0.08 0.04 -0.09 0.08 -0.01 -0.00 -0.03 38 1 -0.02 -0.03 0.03 0.01 -0.07 0.07 0.04 -0.03 0.04 39 6 0.00 0.01 0.01 0.01 0.02 0.01 -0.00 0.00 -0.00 40 1 -0.01 -0.01 0.00 -0.02 -0.01 0.02 0.00 -0.01 -0.01 41 1 -0.00 -0.01 0.01 -0.01 -0.04 -0.01 0.00 0.00 0.01 42 1 -0.01 0.02 0.04 -0.02 0.04 0.07 -0.00 0.00 0.01 43 1 -0.11 0.03 -0.02 -0.18 0.06 -0.01 -0.04 0.01 -0.00 44 1 0.06 0.02 -0.04 0.14 0.02 -0.07 0.07 -0.00 -0.02 45 1 -0.10 0.04 0.03 -0.17 0.07 0.05 0.01 -0.00 0.02 46 1 -0.03 -0.04 0.05 -0.05 -0.08 0.10 -0.02 -0.01 0.03 47 1 0.00 0.00 -0.08 -0.02 0.00 -0.12 0.00 -0.00 -0.03 48 1 -0.02 0.05 -0.02 -0.04 0.08 -0.06 -0.04 0.02 -0.03 49 1 0.09 -0.04 0.12 0.11 -0.04 0.17 0.01 0.00 -0.01 50 1 -0.01 0.11 -0.11 -0.16 0.12 -0.09 -0.11 -0.04 0.07 51 1 -0.00 0.08 0.05 -0.03 -0.02 -0.02 0.11 -0.08 -0.04 52 1 0.06 -0.01 -0.00 0.04 -0.01 -0.02 0.07 -0.08 -0.05 53 1 -0.06 -0.07 -0.03 0.02 0.04 0.01 -0.05 0.02 0.00 54 6 0.03 -0.01 -0.02 -0.04 -0.01 -0.05 -0.00 -0.06 -0.04 55 1 -0.03 -0.01 0.08 0.02 0.23 -0.18 -0.02 0.18 -0.03 56 1 -0.05 -0.03 0.08 0.08 -0.10 0.20 0.02 -0.17 0.33 57 1 -0.03 0.14 -0.13 0.06 0.10 0.00 0.03 0.21 -0.09 58 1 0.02 -0.00 0.05 -0.11 0.04 0.08 0.04 0.11 0.06 59 1 -0.07 0.08 0.13 0.02 0.03 -0.03 0.05 0.08 0.07 60 1 -0.09 0.04 0.00 0.14 0.07 0.09 -0.01 0.03 0.02 61 1 -0.11 -0.03 -0.12 0.01 0.02 -0.08 0.04 -0.01 -0.08 62 1 0.25 0.12 0.16 -0.14 0.02 -0.10 0.01 0.03 0.03 63 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 64 6 -0.04 -0.02 0.00 0.04 -0.03 0.02 0.01 0.03 -0.07 65 1 0.01 0.14 -0.20 -0.00 -0.09 0.21 -0.02 0.02 0.04 66 1 0.11 -0.08 0.13 -0.07 -0.00 0.06 -0.04 0.03 0.03 67 1 0.09 -0.01 0.08 -0.09 0.08 -0.12 -0.04 0.13 -0.16 68 1 -0.17 0.12 0.09 0.16 0.10 0.02 -0.18 -0.18 -0.07 69 1 0.14 -0.18 0.07 -0.06 0.06 -0.03 0.03 0.03 0.03 70 1 -0.16 0.03 0.10 0.11 0.08 0.03 -0.15 -0.07 -0.03 71 1 0.03 0.03 0.05 -0.12 -0.01 -0.13 0.27 -0.01 0.05 72 1 -0.03 0.10 0.09 0.00 0.01 -0.04 -0.03 0.01 0.09 73 8 -0.04 0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 74 1 0.02 -0.02 -0.00 0.07 -0.02 0.02 -0.10 0.04 -0.03 75 1 -0.10 0.06 0.08 0.19 -0.01 -0.01 -0.16 0.11 0.07 76 1 0.09 -0.27 0.02 -0.10 0.09 -0.06 0.17 -0.04 0.09 85 86 87 A A A Frequencies -- 1004.0745 1012.5507 1020.6889 Red. masses -- 2.3186 2.0631 2.2556 Frc consts -- 1.3773 1.2463 1.3845 IR Inten -- 0.2171 0.5682 1.5772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.05 -0.02 0.02 0.01 0.05 0.02 2 6 0.01 0.03 -0.02 0.00 0.02 -0.01 0.06 -0.04 -0.03 3 6 -0.03 -0.03 0.01 -0.01 -0.03 0.00 0.18 0.02 0.09 4 6 0.01 0.01 -0.00 0.00 0.03 0.00 -0.16 -0.07 -0.11 5 6 -0.03 0.04 -0.06 -0.02 -0.01 -0.04 -0.02 0.03 -0.03 6 6 -0.02 0.02 -0.01 -0.06 -0.01 -0.01 -0.00 0.03 0.02 7 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.01 -0.00 -0.03 -0.00 -0.00 -0.02 -0.01 -0.02 9 6 0.00 0.02 0.00 0.04 -0.00 -0.01 0.00 -0.02 0.03 10 6 0.05 0.01 0.02 0.02 0.00 0.02 0.03 0.02 -0.03 11 6 0.06 -0.01 0.00 -0.03 0.01 0.07 0.02 -0.02 0.01 12 6 0.03 0.00 0.02 -0.06 0.03 -0.09 -0.02 0.03 0.00 13 1 0.05 0.00 0.00 -0.11 -0.02 0.14 -0.05 0.00 0.10 14 1 0.01 0.01 0.03 -0.10 -0.13 -0.17 -0.07 -0.04 -0.03 15 6 -0.04 -0.01 -0.02 0.07 -0.02 0.09 0.02 0.00 0.01 16 1 -0.09 -0.07 -0.04 0.19 0.33 0.08 0.06 0.04 0.03 17 1 -0.07 -0.01 -0.02 0.08 -0.23 -0.09 -0.03 -0.03 -0.01 18 6 -0.00 0.01 -0.01 0.01 -0.03 0.08 -0.00 -0.02 0.02 19 6 -0.04 0.01 -0.02 0.02 0.05 -0.02 0.02 0.01 -0.01 20 1 -0.02 -0.02 -0.05 -0.04 0.04 -0.01 -0.05 0.00 -0.00 21 6 -0.14 -0.01 0.02 0.02 -0.06 -0.00 -0.01 -0.01 0.01 22 1 -0.20 0.03 0.00 -0.13 -0.04 -0.05 -0.05 0.02 -0.00 23 6 0.14 -0.07 -0.08 -0.00 0.06 0.01 0.00 0.00 -0.01 24 6 -0.05 0.08 0.09 -0.09 -0.06 -0.05 -0.01 -0.01 0.00 25 1 -0.12 0.15 0.18 -0.08 0.04 0.08 -0.01 0.03 0.05 26 6 0.03 -0.04 0.05 0.02 -0.03 -0.00 0.00 -0.01 0.00 27 6 0.07 0.00 -0.03 0.01 0.01 0.01 0.00 0.01 -0.00 28 1 -0.14 -0.00 0.07 0.04 0.08 -0.06 0.01 0.02 -0.01 29 1 0.08 0.38 -0.10 -0.03 -0.03 -0.03 -0.00 0.00 -0.01 30 1 -0.13 -0.10 0.14 -0.02 -0.06 -0.01 -0.00 -0.00 -0.00 31 6 -0.04 0.05 -0.05 -0.03 0.04 0.01 -0.00 0.01 -0.00 32 6 -0.01 0.01 -0.01 -0.00 -0.02 -0.05 -0.00 -0.00 -0.01 33 6 0.04 -0.02 0.00 0.01 0.01 0.04 0.00 -0.00 0.00 34 6 -0.01 0.01 0.01 0.02 0.01 0.03 0.00 0.00 0.00 35 6 -0.02 0.00 0.02 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 36 1 0.05 -0.03 0.01 0.04 -0.00 0.04 0.01 -0.00 0.01 37 1 -0.05 0.04 -0.09 -0.02 0.06 -0.03 -0.01 0.01 -0.01 38 1 0.07 -0.02 0.03 -0.04 0.06 -0.06 0.00 0.01 -0.01 39 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 40 1 0.02 -0.02 -0.04 0.03 -0.01 -0.04 0.00 -0.00 -0.01 41 1 0.01 0.03 0.04 0.01 0.04 0.03 0.00 0.01 0.01 42 1 0.02 -0.02 -0.03 0.03 -0.04 -0.06 0.00 -0.01 -0.01 43 1 0.03 -0.01 0.00 0.14 -0.04 0.02 0.02 -0.01 0.00 44 1 0.05 -0.02 0.00 -0.15 0.00 0.05 -0.01 -0.00 0.01 45 1 0.13 -0.05 0.02 0.14 -0.06 -0.01 0.03 -0.01 0.00 46 1 -0.01 0.03 -0.02 0.02 0.07 -0.10 -0.01 0.01 -0.01 47 1 0.04 -0.02 -0.00 0.07 -0.02 0.06 0.01 -0.00 0.01 48 1 -0.07 0.00 -0.02 -0.02 -0.05 0.07 -0.01 -0.00 0.00 49 1 -0.04 0.02 -0.10 -0.05 0.01 -0.09 -0.00 0.00 -0.02 50 1 -0.12 -0.13 0.16 0.25 -0.02 -0.05 0.02 -0.01 0.00 51 1 0.21 -0.06 0.01 -0.06 0.12 0.09 0.01 0.02 0.03 52 1 0.24 -0.29 -0.14 0.04 -0.07 -0.02 0.02 -0.06 -0.02 53 1 -0.10 -0.03 -0.05 0.05 -0.09 -0.07 -0.00 -0.03 -0.03 54 6 0.02 -0.01 0.00 0.03 0.04 -0.04 -0.01 0.01 -0.02 55 1 -0.02 -0.02 0.07 -0.04 -0.06 0.11 0.01 0.06 -0.06 56 1 -0.03 -0.02 0.05 -0.07 0.06 -0.04 0.02 -0.01 0.01 57 1 -0.03 0.06 -0.06 -0.05 0.13 -0.16 0.02 0.00 0.02 58 1 -0.02 -0.04 -0.01 0.04 -0.07 -0.00 0.03 -0.03 -0.00 59 1 0.08 -0.01 -0.01 -0.05 -0.09 -0.04 -0.02 -0.02 -0.06 60 1 -0.01 -0.02 -0.02 0.06 -0.01 -0.02 0.05 0.04 0.06 61 1 -0.04 0.00 0.07 0.02 -0.00 -0.00 -0.07 0.01 -0.03 62 1 0.01 -0.01 0.01 0.01 0.01 0.02 -0.09 0.00 -0.07 63 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 64 6 -0.01 -0.03 0.04 0.04 -0.04 -0.01 0.00 0.04 0.06 65 1 0.01 0.04 -0.04 -0.01 -0.02 0.17 0.02 -0.15 -0.03 66 1 0.04 -0.06 0.08 -0.06 -0.03 0.15 -0.02 0.09 -0.32 67 1 0.03 -0.02 0.05 -0.08 0.16 -0.18 0.02 -0.25 0.22 68 1 0.11 0.13 0.05 0.05 0.10 0.04 -0.24 0.02 -0.00 69 1 -0.00 -0.01 -0.01 0.01 0.02 0.01 -0.31 -0.40 -0.11 70 1 0.06 0.06 0.03 0.01 0.07 0.05 0.25 0.06 0.09 71 1 -0.16 0.00 -0.05 -0.04 -0.01 -0.11 0.34 0.03 -0.06 72 1 0.01 0.01 -0.04 -0.03 0.06 0.02 0.01 -0.03 -0.02 73 8 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.05 -0.00 -0.00 74 1 0.08 -0.03 0.02 0.08 -0.03 0.02 -0.14 0.03 -0.04 75 1 0.11 -0.05 -0.03 0.14 0.04 0.03 0.05 0.07 0.02 76 1 -0.09 0.01 -0.06 -0.02 -0.00 -0.03 -0.04 0.02 -0.01 88 89 90 A A A Frequencies -- 1031.9026 1037.0436 1052.2720 Red. masses -- 2.2359 2.3976 2.3679 Frc consts -- 1.4027 1.5192 1.5448 IR Inten -- 3.4690 13.8849 15.7226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 0.04 -0.02 -0.02 -0.03 -0.00 0.00 2 6 -0.06 -0.01 -0.03 0.06 0.02 0.01 0.02 -0.00 -0.02 3 6 0.00 -0.02 -0.01 -0.01 -0.00 0.02 -0.03 -0.00 0.01 4 6 -0.02 -0.00 0.01 0.02 0.01 -0.02 0.03 0.01 -0.00 5 6 -0.01 0.04 -0.06 -0.01 -0.03 0.02 -0.01 0.01 -0.03 6 6 0.04 -0.07 -0.06 -0.04 0.06 0.04 0.04 0.02 0.01 7 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.03 0.03 0.04 0.04 -0.03 -0.02 0.05 -0.01 0.01 9 6 0.02 0.04 -0.04 -0.03 0.01 0.02 -0.06 0.01 0.02 10 6 -0.01 -0.06 0.05 0.01 0.01 -0.02 -0.02 -0.04 -0.04 11 6 0.08 0.07 0.02 -0.02 -0.02 0.01 0.06 0.03 0.01 12 6 -0.05 -0.05 -0.02 0.00 0.04 -0.01 -0.05 -0.01 -0.01 13 1 -0.30 0.00 -0.07 0.00 0.01 0.13 -0.21 0.00 0.02 14 1 0.00 0.07 0.04 0.05 -0.09 -0.10 -0.05 0.02 0.01 15 6 0.02 0.02 0.02 0.01 -0.04 0.02 0.03 0.01 0.02 16 1 0.11 0.13 0.06 -0.03 0.02 -0.03 0.09 0.08 0.05 17 1 0.13 0.11 0.06 0.04 -0.09 -0.03 0.07 0.04 0.03 18 6 -0.03 0.04 -0.04 -0.02 0.02 0.01 -0.01 0.02 -0.01 19 6 -0.04 0.05 -0.00 0.07 -0.02 -0.09 0.06 -0.01 -0.06 20 1 0.05 -0.05 -0.13 0.06 -0.14 -0.21 0.06 -0.13 -0.19 21 6 0.01 -0.04 0.02 0.00 0.03 0.09 0.01 0.02 0.08 22 1 0.04 0.14 0.02 -0.07 0.23 0.05 0.05 0.27 0.07 23 6 -0.00 0.02 -0.03 -0.03 -0.00 -0.07 -0.05 0.00 -0.05 24 6 0.02 -0.02 0.03 -0.01 -0.01 0.04 0.12 -0.04 0.02 25 1 -0.02 0.04 0.10 -0.04 0.07 0.15 0.10 0.00 0.06 26 6 0.02 -0.00 -0.02 0.03 -0.00 -0.00 -0.02 -0.04 0.02 27 6 -0.04 0.01 0.01 -0.03 0.01 0.00 -0.01 0.04 0.00 28 1 0.07 -0.02 -0.01 0.05 -0.04 0.01 0.06 0.07 -0.05 29 1 -0.02 -0.18 0.07 -0.00 -0.11 0.06 -0.02 -0.10 0.03 30 1 0.09 0.10 -0.08 0.08 0.10 -0.06 0.06 0.06 -0.08 31 6 0.08 -0.01 -0.05 0.11 -0.00 -0.09 -0.06 -0.01 0.04 32 6 -0.04 -0.02 0.09 -0.07 -0.03 0.13 -0.02 0.06 -0.12 33 6 -0.05 0.03 -0.04 -0.06 0.04 -0.06 0.09 -0.07 0.08 34 6 0.00 -0.00 -0.04 -0.01 -0.00 -0.06 0.00 0.01 0.06 35 6 0.01 -0.01 0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 36 1 0.03 -0.01 0.02 0.05 -0.03 0.03 -0.03 0.02 -0.03 37 1 0.02 -0.01 0.02 0.02 -0.01 0.01 -0.04 0.02 -0.04 38 1 0.01 -0.00 0.00 0.03 -0.01 0.02 -0.01 0.01 -0.01 39 6 0.01 0.01 0.03 0.02 0.02 0.04 -0.02 -0.02 -0.04 40 1 -0.01 0.06 0.07 -0.02 0.09 0.11 0.03 -0.09 -0.12 41 1 -0.01 0.01 -0.03 -0.01 0.01 -0.04 0.02 0.01 0.07 42 1 -0.02 0.02 0.00 -0.03 0.03 0.01 0.04 -0.04 -0.02 43 1 0.03 -0.03 -0.08 0.03 -0.04 -0.12 -0.03 0.03 0.13 44 1 0.00 0.01 -0.03 0.05 0.00 -0.05 0.03 -0.03 0.07 45 1 -0.05 0.04 -0.03 -0.07 0.05 -0.04 0.17 -0.10 0.09 46 1 -0.04 -0.02 0.09 -0.04 -0.04 0.13 -0.13 0.10 -0.12 47 1 -0.06 -0.01 0.09 -0.09 -0.02 0.12 -0.02 0.06 -0.13 48 1 0.09 -0.03 -0.04 0.14 -0.04 -0.07 -0.13 0.06 0.00 49 1 0.04 0.01 -0.06 0.05 0.01 -0.10 0.07 -0.04 0.07 50 1 0.03 0.04 -0.05 -0.01 0.01 -0.01 -0.02 -0.03 -0.00 51 1 0.01 0.08 0.10 0.08 0.03 0.09 0.02 0.06 0.10 52 1 -0.08 -0.07 0.00 -0.00 -0.23 -0.09 -0.16 -0.07 -0.00 53 1 0.02 -0.10 -0.09 0.04 -0.08 -0.13 0.02 -0.10 -0.12 54 6 0.03 -0.05 0.00 -0.05 0.03 0.03 -0.07 -0.01 0.01 55 1 -0.04 -0.02 0.13 0.04 0.02 -0.15 0.04 0.18 -0.23 56 1 -0.05 -0.08 0.16 0.08 0.06 -0.14 0.12 -0.06 0.07 57 1 -0.03 0.15 -0.12 0.06 -0.21 0.21 0.10 -0.10 0.19 58 1 -0.00 -0.01 -0.03 0.08 -0.07 -0.04 0.06 0.00 -0.01 59 1 -0.03 -0.12 -0.00 -0.06 -0.07 -0.07 -0.12 -0.12 -0.09 60 1 -0.05 -0.09 -0.11 -0.05 -0.00 0.01 -0.12 -0.02 0.01 61 1 0.27 -0.02 0.04 -0.21 0.01 0.08 -0.07 0.00 0.06 62 1 0.02 -0.12 0.09 0.05 0.06 -0.02 0.03 -0.00 -0.01 63 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 64 6 -0.03 -0.02 0.05 0.02 -0.01 -0.03 -0.03 -0.02 0.01 65 1 0.02 0.07 -0.16 -0.01 0.00 0.10 0.01 0.11 -0.14 66 1 0.10 -0.06 0.03 -0.05 0.00 0.07 0.08 -0.07 0.10 67 1 0.10 -0.11 0.17 -0.06 0.12 -0.14 0.07 -0.01 0.07 68 1 0.13 0.08 0.02 -0.07 0.01 0.02 0.06 0.09 0.05 69 1 -0.15 -0.04 -0.07 0.11 -0.00 0.05 0.01 -0.04 0.00 70 1 0.19 -0.00 -0.06 -0.14 0.04 0.08 -0.03 0.01 0.02 71 1 -0.03 -0.01 -0.05 -0.02 0.01 0.00 -0.11 0.00 0.02 72 1 -0.00 -0.07 -0.08 0.01 0.07 0.06 0.03 -0.02 -0.04 73 8 0.06 -0.00 0.02 -0.05 0.00 -0.02 -0.00 0.00 -0.00 74 1 -0.03 0.03 0.00 0.05 -0.03 0.01 -0.01 0.00 -0.00 75 1 0.06 -0.02 -0.04 0.00 0.00 0.03 -0.03 -0.04 -0.03 76 1 -0.00 0.20 0.02 -0.05 -0.17 -0.04 -0.10 -0.05 -0.04 91 92 93 A A A Frequencies -- 1057.3181 1062.2327 1066.0260 Red. masses -- 2.0486 1.9563 2.5125 Frc consts -- 1.3494 1.3005 1.6822 IR Inten -- 18.0911 3.2246 1.4146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.02 0.05 -0.03 0.02 0.02 -0.00 0.01 2 6 0.09 0.04 -0.00 -0.00 0.05 0.01 -0.03 0.00 -0.01 3 6 -0.00 -0.03 0.02 0.05 -0.03 0.00 0.02 -0.01 0.01 4 6 0.01 0.03 -0.03 -0.05 0.01 -0.02 -0.02 -0.00 -0.01 5 6 -0.02 -0.01 -0.01 -0.02 -0.02 0.02 -0.01 -0.00 -0.01 6 6 -0.01 0.05 0.02 -0.09 -0.03 -0.05 -0.04 -0.03 -0.03 7 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 0.04 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.01 0.02 9 6 -0.03 0.03 0.05 0.06 0.02 -0.04 0.01 0.01 -0.04 10 6 -0.00 -0.02 -0.05 -0.06 0.01 0.06 -0.05 -0.01 0.04 11 6 0.11 -0.00 -0.02 -0.01 0.02 0.04 -0.02 0.05 0.07 12 6 -0.10 -0.01 -0.00 0.05 -0.00 -0.03 0.08 -0.02 -0.04 13 1 -0.28 0.01 0.03 -0.00 -0.01 -0.00 0.07 -0.01 -0.05 14 1 -0.07 0.02 0.01 0.23 -0.04 -0.09 0.16 -0.01 -0.05 15 6 0.05 0.02 0.05 -0.05 -0.03 0.02 -0.07 -0.02 -0.00 16 1 0.01 0.08 0.00 -0.14 0.02 -0.08 -0.04 0.09 -0.01 17 1 0.19 0.06 0.05 0.11 -0.03 -0.02 -0.03 -0.07 -0.05 18 6 0.01 0.04 -0.03 -0.01 0.05 -0.05 -0.03 0.01 -0.00 19 6 -0.04 -0.07 0.03 0.00 -0.01 0.01 0.05 -0.04 -0.07 20 1 -0.03 -0.09 -0.01 0.09 -0.09 -0.10 0.13 -0.16 -0.22 21 6 0.02 0.04 -0.03 0.00 0.01 0.00 -0.01 0.04 0.06 22 1 0.22 -0.02 0.04 0.12 0.06 0.03 0.05 0.20 0.06 23 6 0.01 0.00 0.05 0.00 0.01 0.01 -0.01 -0.01 -0.04 24 6 -0.03 0.01 -0.01 0.04 -0.02 -0.02 0.05 -0.00 0.05 25 1 -0.04 -0.15 -0.21 0.01 -0.12 -0.14 0.11 0.01 0.05 26 6 0.01 0.05 -0.01 0.00 0.02 0.03 0.00 0.04 -0.02 27 6 0.00 -0.04 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 -0.00 28 1 -0.07 -0.09 0.07 -0.04 -0.11 0.08 -0.05 -0.03 0.03 29 1 0.03 0.10 -0.01 0.05 0.05 0.03 0.01 0.07 -0.02 30 1 -0.04 -0.03 0.07 0.04 0.09 0.01 -0.06 -0.06 0.06 31 6 -0.03 -0.00 0.02 0.01 -0.02 -0.03 -0.12 0.01 0.10 32 6 0.06 -0.03 0.01 -0.07 0.06 -0.04 0.18 -0.08 -0.01 33 6 -0.03 0.02 -0.03 0.08 -0.05 0.04 -0.07 0.06 -0.06 34 6 -0.01 -0.01 -0.01 -0.04 -0.02 0.00 0.02 -0.00 0.02 35 6 0.01 0.00 0.00 -0.00 0.02 0.02 0.02 0.00 -0.03 36 1 -0.03 0.01 -0.02 -0.03 -0.00 -0.06 -0.06 0.04 -0.01 37 1 0.02 -0.04 0.04 -0.03 -0.03 -0.04 0.06 -0.04 0.10 38 1 -0.01 -0.02 0.02 0.07 -0.07 0.08 -0.09 0.03 -0.05 39 6 0.01 0.01 0.01 0.01 0.02 -0.01 0.00 -0.00 -0.00 40 1 -0.02 0.01 0.03 -0.03 -0.05 -0.02 0.00 0.01 0.01 41 1 -0.01 -0.03 -0.04 -0.01 -0.06 -0.02 -0.01 -0.00 -0.02 42 1 -0.02 0.03 0.04 -0.02 0.05 0.09 -0.00 -0.01 -0.01 43 1 -0.07 0.01 -0.01 -0.20 0.06 0.07 0.03 -0.01 -0.00 44 1 0.01 0.01 -0.03 0.31 -0.13 0.07 -0.26 0.12 -0.08 45 1 -0.15 0.07 -0.06 -0.02 -0.01 0.03 -0.20 0.11 -0.11 46 1 0.15 -0.08 0.03 0.01 -0.01 -0.01 0.26 -0.10 -0.01 47 1 0.01 -0.01 -0.00 -0.25 0.13 -0.10 0.26 -0.11 0.01 48 1 0.02 -0.00 0.02 0.18 -0.02 -0.06 -0.25 0.06 0.09 49 1 -0.13 0.04 0.03 -0.03 0.02 0.03 -0.25 0.06 0.08 50 1 -0.01 0.00 0.03 -0.02 -0.07 0.11 -0.03 0.02 0.00 51 1 0.10 -0.14 -0.14 0.07 -0.04 -0.03 0.12 -0.04 0.01 52 1 -0.08 0.21 0.10 -0.11 0.10 0.07 -0.09 -0.06 -0.01 53 1 -0.14 0.04 0.09 -0.13 -0.05 -0.01 -0.04 -0.05 -0.07 54 6 0.03 -0.04 -0.00 0.01 -0.01 0.03 -0.01 0.01 0.01 55 1 -0.03 -0.01 0.11 -0.00 -0.08 0.08 0.01 0.00 -0.04 56 1 -0.04 -0.07 0.14 -0.02 0.01 -0.02 0.01 0.02 -0.04 57 1 -0.03 0.12 -0.11 -0.01 -0.04 0.02 0.02 -0.07 0.06 58 1 0.23 -0.01 -0.05 0.12 -0.01 -0.01 -0.01 0.07 0.08 59 1 0.07 -0.06 -0.10 -0.09 -0.01 0.05 -0.11 -0.03 0.04 60 1 0.00 -0.02 0.01 0.08 -0.05 -0.10 -0.04 -0.04 -0.06 61 1 -0.08 0.02 0.10 0.16 -0.00 0.01 0.09 -0.01 0.00 62 1 -0.07 -0.02 -0.10 0.08 -0.04 0.08 0.11 -0.02 0.10 63 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 64 6 -0.02 -0.02 -0.00 0.03 0.01 -0.01 0.01 -0.00 0.00 65 1 0.00 0.07 -0.07 -0.01 -0.10 0.17 -0.01 -0.02 0.05 66 1 0.03 -0.05 0.08 -0.10 0.06 -0.06 -0.02 0.01 -0.01 67 1 0.03 0.02 0.00 -0.09 0.04 -0.10 -0.03 0.01 -0.02 68 1 -0.01 0.14 0.07 -0.07 0.02 -0.00 -0.02 0.02 -0.00 69 1 0.05 -0.06 0.03 -0.02 0.00 0.01 -0.05 -0.03 -0.02 70 1 -0.04 0.09 0.11 0.08 0.06 0.05 0.06 0.02 0.01 71 1 -0.12 0.00 -0.07 0.09 -0.01 -0.13 0.06 -0.00 -0.05 72 1 0.03 0.07 0.02 -0.07 0.10 0.06 -0.04 0.01 0.00 73 8 -0.06 0.01 -0.02 -0.02 0.00 -0.00 0.02 -0.00 0.01 74 1 0.11 -0.05 0.02 0.15 -0.05 0.04 0.02 -0.00 0.01 75 1 0.04 -0.08 -0.03 0.14 0.01 0.02 0.08 0.04 0.02 76 1 -0.19 -0.14 -0.09 0.03 0.04 -0.01 0.05 0.06 0.01 94 95 96 A A A Frequencies -- 1070.3068 1080.7910 1090.9537 Red. masses -- 1.5913 2.3125 2.5608 Frc consts -- 1.0740 1.5915 1.7957 IR Inten -- 12.2335 0.7669 27.5707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.00 -0.02 -0.01 -0.01 0.06 -0.00 2 6 -0.03 -0.04 -0.03 -0.03 0.03 0.03 0.20 -0.03 0.06 3 6 -0.03 0.02 0.01 0.01 -0.00 -0.03 -0.01 0.01 -0.01 4 6 0.03 -0.01 0.00 0.00 -0.00 0.02 -0.01 -0.03 0.03 5 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.02 0.05 0.01 6 6 0.04 0.00 0.01 0.00 -0.01 -0.00 0.02 0.01 0.05 7 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.02 0.01 0.01 -0.02 0.01 0.00 -0.06 -0.07 -0.04 9 6 -0.04 -0.02 0.01 0.03 -0.01 -0.01 0.06 0.06 0.00 10 6 0.00 -0.01 -0.03 0.03 0.06 0.03 0.03 -0.08 0.03 11 6 -0.01 0.02 0.04 -0.00 -0.09 -0.09 -0.04 0.09 0.00 12 6 0.01 -0.00 -0.02 -0.08 0.04 0.05 0.06 -0.03 0.01 13 1 0.05 -0.01 -0.01 -0.09 0.02 0.12 -0.05 0.01 -0.09 14 1 -0.10 0.00 0.01 -0.06 -0.04 -0.01 0.14 0.06 0.05 15 6 -0.00 0.01 0.01 0.07 -0.01 -0.01 -0.04 0.01 -0.05 16 1 0.13 0.15 0.08 -0.03 -0.19 -0.05 0.04 -0.03 0.03 17 1 -0.10 -0.10 -0.05 0.10 0.11 0.08 -0.04 0.12 0.04 18 6 0.00 -0.05 0.06 0.02 0.03 -0.04 -0.05 -0.01 -0.01 19 6 0.04 -0.02 -0.03 -0.01 0.13 0.05 -0.06 0.05 -0.00 20 1 -0.02 0.00 0.01 -0.09 0.11 0.05 0.01 0.08 0.01 21 6 0.01 0.01 0.01 -0.02 -0.09 0.00 0.00 -0.04 0.01 22 1 -0.11 -0.03 -0.02 -0.07 0.02 -0.02 -0.05 0.03 -0.01 23 6 -0.00 0.03 0.00 0.01 0.03 -0.03 0.00 0.01 -0.02 24 6 -0.04 -0.04 -0.03 0.05 -0.06 0.01 0.03 -0.02 0.02 25 1 0.03 0.00 0.02 -0.14 -0.00 0.08 0.05 0.11 0.18 26 6 0.03 0.05 0.03 0.03 -0.05 0.07 0.03 -0.00 -0.01 27 6 -0.00 -0.03 -0.03 -0.02 0.04 -0.02 -0.02 0.00 0.00 28 1 -0.07 -0.17 0.12 0.05 -0.02 0.01 0.04 -0.03 -0.00 29 1 0.06 0.11 0.02 0.03 -0.05 0.06 -0.01 -0.11 0.04 30 1 0.01 0.07 0.05 0.09 0.16 -0.06 0.06 0.06 -0.05 31 6 -0.04 0.00 -0.02 -0.11 0.03 -0.02 -0.03 0.00 0.02 32 6 0.01 0.01 -0.01 0.07 -0.03 -0.01 0.02 -0.00 -0.03 33 6 0.04 -0.00 -0.01 -0.01 0.02 -0.03 0.02 -0.00 0.00 34 6 -0.05 -0.03 -0.02 -0.02 -0.02 -0.02 -0.01 -0.01 0.01 35 6 0.02 0.01 0.03 0.01 0.00 0.01 0.00 0.01 -0.00 36 1 -0.05 0.00 -0.07 -0.02 0.00 -0.03 -0.04 0.02 -0.03 37 1 -0.00 -0.06 -0.00 0.01 -0.04 0.01 0.01 -0.02 0.02 38 1 0.06 -0.09 0.09 0.03 -0.04 0.04 -0.01 -0.01 0.01 39 6 0.02 0.03 0.01 0.01 0.02 0.01 0.00 0.00 -0.01 40 1 -0.05 -0.01 0.04 -0.03 0.01 0.04 -0.01 -0.02 -0.01 41 1 -0.03 -0.09 -0.08 -0.02 -0.04 -0.05 -0.00 -0.03 -0.01 42 1 -0.05 0.08 0.13 -0.03 0.05 0.07 -0.00 0.01 0.03 43 1 -0.25 0.06 0.02 -0.11 0.02 -0.02 -0.08 0.02 0.04 44 1 0.29 -0.13 0.04 0.09 -0.03 -0.01 0.04 -0.02 0.01 45 1 -0.20 0.08 -0.07 -0.16 0.08 -0.08 -0.06 0.03 -0.03 46 1 0.25 -0.12 0.02 0.28 -0.12 0.01 0.07 -0.02 -0.03 47 1 -0.22 0.11 -0.05 0.02 -0.01 -0.01 -0.06 0.04 -0.02 48 1 0.23 -0.05 -0.02 -0.06 0.02 -0.02 0.00 0.00 0.01 49 1 -0.24 0.10 0.00 -0.27 0.10 -0.02 -0.13 0.04 0.00 50 1 0.14 -0.11 0.14 0.16 -0.19 0.16 0.12 -0.02 -0.01 51 1 0.00 0.04 0.03 -0.04 0.14 0.13 -0.11 0.14 0.12 52 1 0.08 -0.07 -0.04 -0.10 -0.04 0.02 0.01 -0.08 -0.03 53 1 0.02 -0.00 -0.01 -0.03 -0.15 -0.10 0.16 0.01 -0.02 54 6 0.00 0.04 -0.02 -0.05 -0.02 0.02 0.03 -0.01 -0.00 55 1 -0.01 -0.03 0.01 0.03 0.11 -0.15 -0.03 -0.07 0.12 56 1 -0.02 0.06 -0.09 0.10 -0.06 0.06 -0.07 0.00 0.01 57 1 -0.02 -0.00 -0.03 0.08 -0.09 0.16 -0.05 0.07 -0.11 58 1 -0.10 0.06 0.09 0.04 -0.21 -0.19 -0.19 0.02 -0.02 59 1 -0.04 -0.02 -0.03 -0.05 0.04 0.03 0.13 -0.16 -0.07 60 1 -0.07 0.03 0.06 0.06 0.03 0.01 0.09 -0.10 -0.12 61 1 -0.07 -0.00 -0.03 -0.03 0.00 -0.04 0.20 0.00 0.11 62 1 0.01 0.03 -0.01 0.00 0.02 0.02 -0.22 -0.14 -0.14 63 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 64 6 -0.02 -0.01 0.01 0.01 0.02 -0.00 0.01 -0.03 -0.02 65 1 0.01 0.07 -0.11 0.00 -0.06 0.05 -0.01 0.06 0.07 66 1 0.07 -0.04 0.05 -0.04 0.04 -0.08 -0.00 -0.04 0.15 67 1 0.06 -0.03 0.08 -0.03 -0.02 -0.01 -0.01 0.12 -0.11 68 1 0.06 0.03 0.02 0.01 -0.05 -0.02 -0.07 -0.19 -0.08 69 1 -0.03 -0.05 -0.02 0.05 0.10 0.02 -0.05 0.06 -0.02 70 1 -0.01 -0.04 -0.03 0.03 -0.02 -0.05 -0.20 -0.02 0.03 71 1 -0.04 0.01 0.07 0.01 -0.01 -0.01 0.02 -0.01 0.09 72 1 0.03 -0.09 -0.07 -0.04 0.03 0.04 0.23 -0.02 0.06 73 8 0.03 -0.01 0.01 0.01 0.00 0.00 -0.12 0.01 -0.05 74 1 -0.14 0.05 -0.04 0.10 -0.03 0.03 -0.14 0.00 -0.06 75 1 -0.03 0.04 0.01 -0.06 -0.06 -0.02 -0.10 -0.00 -0.02 76 1 0.01 0.03 0.01 0.05 0.01 0.02 -0.08 -0.11 -0.01 97 98 99 A A A Frequencies -- 1097.2650 1104.7934 1113.2844 Red. masses -- 2.0746 2.6501 2.1355 Frc consts -- 1.4717 1.9058 1.5594 IR Inten -- 37.1664 9.8749 6.6112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 -0.01 -0.04 0.02 0.02 -0.06 0.04 -0.00 2 6 0.02 0.13 0.09 0.09 0.00 -0.01 0.12 -0.01 0.04 3 6 0.08 -0.06 -0.06 -0.01 -0.02 0.02 -0.03 -0.01 -0.02 4 6 -0.08 0.01 0.01 -0.01 0.02 -0.00 -0.00 0.02 0.04 5 6 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.04 6 6 0.08 -0.04 -0.03 0.06 -0.03 -0.02 0.10 -0.04 0.00 7 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.04 0.03 0.04 0.02 0.02 0.01 -0.06 0.03 0.01 9 6 -0.04 -0.00 -0.01 -0.01 -0.01 -0.00 0.04 -0.04 -0.05 10 6 -0.01 -0.02 -0.00 -0.11 -0.03 -0.05 -0.03 0.09 0.05 11 6 0.01 0.02 -0.03 -0.02 0.06 0.07 -0.02 -0.08 0.01 12 6 -0.01 -0.02 0.02 0.04 -0.03 -0.05 -0.01 0.05 -0.01 13 1 0.01 -0.00 -0.07 0.07 -0.03 -0.08 0.08 -0.00 0.12 14 1 -0.11 0.07 0.10 0.06 0.00 -0.03 -0.13 -0.08 -0.06 15 6 0.00 0.04 -0.01 -0.04 -0.00 0.02 0.03 -0.04 0.01 16 1 0.11 0.05 0.07 -0.03 0.10 -0.01 0.05 0.03 0.01 17 1 -0.08 0.05 0.02 -0.03 -0.11 -0.08 -0.07 -0.18 -0.07 18 6 -0.00 -0.06 0.04 0.07 0.01 0.00 -0.02 0.03 0.01 19 6 0.03 -0.04 -0.03 0.09 0.02 0.08 0.06 0.04 -0.00 20 1 0.02 0.05 0.06 0.13 0.13 0.19 0.08 -0.11 -0.17 21 6 0.01 0.03 0.01 -0.00 -0.02 -0.04 -0.01 -0.02 0.02 22 1 -0.15 -0.06 -0.03 -0.03 -0.15 -0.03 0.04 0.07 0.03 23 6 -0.01 0.00 -0.00 -0.01 -0.00 0.03 0.02 0.01 -0.02 24 6 -0.02 -0.01 0.00 0.04 0.00 -0.09 -0.03 -0.01 0.02 25 1 0.07 0.11 0.14 -0.12 -0.08 -0.17 0.04 -0.13 -0.13 26 6 0.01 0.01 -0.02 -0.05 -0.11 0.13 -0.02 0.07 -0.04 27 6 -0.00 -0.01 0.00 0.03 0.08 -0.02 0.02 -0.05 -0.00 28 1 -0.00 -0.01 0.00 0.02 0.12 -0.05 -0.10 -0.06 0.05 29 1 -0.00 -0.01 -0.00 0.03 0.10 -0.03 0.02 0.13 -0.05 30 1 -0.00 -0.01 0.00 0.01 0.06 -0.01 -0.09 -0.11 0.09 31 6 0.00 -0.00 0.01 -0.04 0.02 -0.08 0.04 -0.02 0.02 32 6 -0.00 0.00 -0.01 0.01 -0.01 0.04 -0.01 0.00 0.00 33 6 0.01 -0.00 0.00 -0.06 0.01 -0.02 0.01 -0.00 0.00 34 6 -0.00 -0.00 0.00 0.00 0.02 -0.08 0.00 0.00 0.02 35 6 0.00 0.00 -0.00 -0.01 -0.03 0.04 0.00 0.00 -0.01 36 1 -0.01 0.00 -0.01 0.13 -0.06 0.07 -0.02 0.01 -0.01 37 1 0.00 -0.01 0.00 -0.03 0.06 -0.07 0.01 -0.01 0.02 38 1 -0.00 -0.00 0.00 0.09 -0.00 0.01 -0.03 0.01 -0.01 39 6 0.00 0.00 -0.00 0.01 0.01 0.03 -0.00 -0.01 -0.01 40 1 -0.00 -0.01 -0.00 -0.00 0.08 0.08 0.01 -0.01 -0.02 41 1 -0.00 -0.01 -0.00 -0.01 0.04 -0.02 0.00 0.00 0.01 42 1 -0.00 0.01 0.01 -0.02 0.01 -0.02 0.01 -0.01 -0.01 43 1 -0.03 0.01 0.01 0.13 -0.06 -0.17 -0.00 0.01 0.04 44 1 0.02 -0.01 0.01 0.01 0.01 -0.03 -0.03 0.01 -0.00 45 1 -0.02 0.01 -0.01 0.08 -0.04 0.02 0.00 -0.00 0.01 46 1 0.01 0.00 -0.01 0.08 -0.06 0.06 -0.08 0.03 0.00 47 1 -0.04 0.02 -0.00 0.21 -0.11 0.03 -0.03 0.02 0.00 48 1 0.04 -0.01 0.01 -0.09 0.03 -0.07 0.05 -0.02 0.02 49 1 -0.03 0.01 -0.00 0.13 -0.03 -0.03 0.05 -0.02 0.03 50 1 0.06 0.02 -0.03 -0.11 -0.22 0.24 -0.11 0.13 -0.07 51 1 -0.07 0.05 0.04 -0.11 0.02 -0.02 0.20 -0.10 -0.06 52 1 0.14 -0.13 -0.09 0.02 0.08 0.02 -0.13 0.04 0.06 53 1 0.15 0.10 0.03 -0.06 -0.00 0.03 -0.26 -0.20 -0.11 54 6 -0.00 0.03 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 55 1 0.00 -0.01 -0.02 0.02 0.07 -0.10 0.00 0.01 -0.01 56 1 -0.01 0.04 -0.07 0.07 -0.02 0.02 0.01 -0.01 0.01 57 1 -0.01 -0.01 -0.02 0.06 -0.04 0.09 0.01 -0.00 0.02 58 1 -0.03 0.13 0.06 0.01 0.19 0.17 -0.06 -0.12 -0.02 59 1 0.01 0.09 0.09 -0.17 -0.04 -0.04 -0.17 0.14 0.12 60 1 -0.17 0.00 0.03 0.01 -0.01 -0.01 0.12 0.04 -0.02 61 1 0.06 -0.01 -0.03 0.18 -0.01 -0.08 0.11 -0.02 -0.16 62 1 0.10 -0.05 0.09 -0.06 -0.09 -0.04 -0.03 -0.07 0.04 63 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 64 6 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 65 1 0.00 -0.04 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.08 66 1 -0.02 0.02 -0.04 0.00 0.00 -0.01 0.03 0.01 -0.07 67 1 0.00 -0.02 0.01 0.01 -0.01 0.02 0.04 -0.09 0.11 68 1 -0.03 -0.04 -0.05 0.05 0.11 0.04 0.15 0.06 0.01 69 1 -0.01 0.17 0.02 -0.02 -0.01 0.00 -0.02 0.11 0.00 70 1 0.21 0.05 -0.04 0.01 0.05 0.05 0.05 -0.01 -0.04 71 1 0.06 -0.04 -0.17 -0.11 0.00 -0.01 -0.18 0.00 0.06 72 1 -0.09 0.17 0.13 0.12 -0.03 -0.04 0.22 -0.10 -0.05 73 8 -0.04 0.03 -0.01 -0.04 0.00 -0.02 -0.06 0.00 -0.03 74 1 0.44 -0.14 0.13 -0.05 0.00 -0.02 -0.10 0.01 -0.03 75 1 -0.21 -0.31 -0.14 -0.04 -0.07 -0.06 -0.21 -0.14 -0.10 76 1 -0.09 -0.06 -0.03 -0.12 0.00 -0.03 -0.01 0.05 0.03 100 101 102 A A A Frequencies -- 1125.0116 1140.1123 1142.2100 Red. masses -- 1.8861 1.9625 2.2942 Frc consts -- 1.4064 1.5030 1.7635 IR Inten -- 7.9070 6.3051 2.8345 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 0.03 0.00 0.01 -0.05 -0.02 0.04 2 6 0.09 -0.04 -0.04 0.01 -0.01 -0.01 -0.04 0.02 -0.09 3 6 -0.04 -0.01 0.04 -0.01 0.01 0.01 -0.00 -0.02 0.06 4 6 0.02 0.05 -0.00 0.02 0.01 0.00 0.02 0.04 -0.05 5 6 -0.01 -0.08 0.02 -0.03 -0.03 0.02 -0.00 -0.09 0.06 6 6 -0.05 -0.04 -0.06 -0.07 -0.01 -0.02 0.10 0.08 0.00 7 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.03 0.02 0.02 0.02 -0.00 0.00 0.00 -0.01 -0.01 9 6 0.02 0.01 -0.04 -0.01 0.03 0.01 -0.00 -0.01 -0.00 10 6 -0.03 0.03 0.06 -0.04 -0.03 -0.02 -0.06 -0.02 -0.03 11 6 0.04 -0.04 -0.04 0.02 0.02 -0.06 -0.06 0.02 0.01 12 6 -0.05 -0.01 0.01 -0.02 -0.02 0.05 0.02 0.00 -0.00 13 1 0.01 -0.01 -0.04 -0.18 0.02 -0.03 0.02 0.00 -0.02 14 1 -0.03 0.03 0.04 0.06 0.07 0.09 0.09 -0.01 -0.02 15 6 0.02 0.04 0.02 0.01 0.04 -0.04 -0.00 -0.02 -0.02 16 1 -0.06 -0.04 -0.02 0.08 -0.04 0.05 -0.01 -0.06 -0.02 17 1 0.11 0.12 0.07 0.08 0.26 0.13 0.01 0.03 0.01 18 6 0.02 -0.05 -0.01 -0.02 -0.07 -0.00 -0.02 0.03 -0.02 19 6 -0.01 -0.09 -0.04 0.06 0.07 0.03 0.09 0.07 0.07 20 1 -0.02 0.03 0.09 0.03 0.14 0.12 0.25 0.12 0.10 21 6 0.00 0.06 -0.00 0.00 -0.04 0.02 -0.01 -0.05 -0.02 22 1 -0.12 -0.08 -0.03 -0.22 -0.06 -0.05 -0.10 -0.10 -0.04 23 6 -0.02 -0.02 0.01 0.01 0.06 -0.03 0.01 -0.02 -0.02 24 6 -0.01 0.02 0.01 0.02 -0.10 -0.01 -0.05 0.01 0.06 25 1 -0.01 0.14 0.16 0.26 -0.06 0.03 -0.12 0.07 0.13 26 6 0.03 -0.03 -0.01 -0.09 0.10 0.01 0.04 0.01 -0.04 27 6 -0.02 0.02 0.01 0.06 -0.06 -0.03 -0.02 -0.02 0.01 28 1 0.07 0.02 -0.03 -0.20 -0.08 0.10 0.02 -0.03 0.00 29 1 -0.02 -0.12 0.04 0.06 0.31 -0.11 -0.01 -0.07 0.02 30 1 0.06 0.06 -0.07 -0.16 -0.16 0.19 0.03 0.01 -0.03 31 6 -0.01 0.01 -0.00 0.02 -0.02 0.02 0.03 0.00 -0.00 32 6 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.02 33 6 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.03 0.00 -0.03 34 6 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 0.09 35 6 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.03 -0.04 36 1 -0.03 0.01 -0.02 0.04 -0.02 0.03 -0.15 0.08 -0.08 37 1 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.04 -0.06 0.08 38 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.11 0.01 -0.02 39 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.03 40 1 -0.00 -0.01 -0.01 0.00 0.03 0.02 0.02 -0.08 -0.10 41 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.06 42 1 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.04 -0.03 -0.01 43 1 -0.03 0.01 0.03 0.05 -0.01 -0.05 -0.08 0.04 0.21 44 1 0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.05 0.03 -0.04 45 1 -0.03 0.01 -0.01 0.04 -0.02 0.03 -0.09 0.06 -0.04 46 1 0.02 0.00 -0.01 -0.04 -0.00 0.02 -0.07 0.03 0.01 47 1 -0.04 0.02 -0.00 0.07 -0.03 -0.00 -0.14 0.05 0.01 48 1 -0.02 0.00 0.00 0.08 -0.02 0.01 -0.01 0.00 0.00 49 1 -0.07 0.02 -0.02 0.15 -0.05 0.07 -0.12 0.05 -0.04 50 1 0.12 -0.03 -0.02 -0.25 0.14 0.00 0.05 0.07 -0.09 51 1 -0.09 0.02 0.01 -0.01 0.16 0.13 -0.01 0.02 0.03 52 1 0.18 -0.11 -0.10 0.02 -0.13 -0.05 0.02 -0.08 -0.03 53 1 0.20 0.20 0.10 0.00 -0.11 -0.08 -0.03 -0.07 -0.04 54 6 -0.02 0.02 0.00 -0.00 0.02 -0.01 0.00 -0.02 0.00 55 1 0.02 -0.01 -0.06 0.01 -0.01 -0.03 -0.01 0.01 0.02 56 1 0.03 0.04 -0.08 -0.01 0.03 -0.06 -0.00 -0.03 0.06 57 1 0.02 -0.08 0.06 -0.01 -0.03 0.00 0.00 0.03 -0.01 58 1 0.24 0.04 -0.01 0.11 0.01 -0.08 0.08 0.13 0.07 59 1 0.02 0.23 0.22 -0.14 -0.08 -0.04 -0.00 0.01 -0.02 60 1 -0.08 -0.02 -0.03 -0.06 -0.04 -0.02 0.09 -0.02 -0.04 61 1 0.17 -0.00 -0.04 0.05 0.01 0.06 0.12 -0.01 -0.07 62 1 0.14 -0.15 0.16 0.04 -0.01 0.01 -0.22 -0.25 -0.14 63 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 6 0.00 0.04 0.00 0.02 0.02 -0.00 0.00 0.03 -0.02 65 1 -0.00 -0.10 -0.01 0.00 -0.07 0.08 -0.01 -0.03 0.01 66 1 -0.03 0.07 -0.17 -0.06 0.05 -0.08 -0.03 0.04 -0.06 67 1 -0.03 -0.10 0.06 -0.06 -0.01 -0.04 -0.02 -0.01 -0.02 68 1 0.09 0.18 0.08 -0.01 0.00 0.01 -0.10 0.12 0.06 69 1 0.03 -0.01 0.03 0.03 0.01 0.01 0.14 -0.05 0.07 70 1 -0.06 0.05 0.08 -0.08 0.01 0.03 -0.09 0.10 0.15 71 1 -0.18 0.01 0.03 0.01 0.00 0.01 -0.01 0.01 -0.09 72 1 0.18 -0.08 -0.09 0.01 0.01 0.01 -0.14 0.05 -0.05 73 8 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.04 -0.00 0.03 74 1 -0.20 0.05 -0.07 -0.04 0.01 -0.02 0.03 0.00 0.01 75 1 0.15 0.07 0.01 0.11 0.08 0.04 0.12 0.00 -0.01 76 1 -0.00 0.12 0.01 0.03 0.01 0.00 -0.33 -0.11 -0.14 103 104 105 A A A Frequencies -- 1144.8189 1158.0660 1167.0510 Red. masses -- 2.2439 2.1701 2.1167 Frc consts -- 1.7327 1.7148 1.6986 IR Inten -- 3.0908 3.3051 6.4579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.02 0.00 -0.01 -0.04 0.01 -0.02 2 6 -0.05 0.02 -0.04 0.01 -0.00 0.04 -0.02 0.00 -0.03 3 6 -0.00 -0.02 0.01 -0.00 0.00 -0.04 0.04 -0.00 0.05 4 6 0.01 0.00 -0.01 -0.00 -0.02 0.03 -0.03 -0.01 -0.08 5 6 0.11 0.01 0.02 0.07 0.07 -0.04 -0.09 0.06 0.05 6 6 0.06 0.11 0.05 -0.06 -0.01 0.01 0.13 -0.01 0.02 7 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.09 -0.06 -0.05 -0.01 -0.02 -0.02 -0.02 0.02 0.01 9 6 0.08 0.01 -0.06 0.03 0.01 -0.01 -0.01 -0.03 -0.01 10 6 -0.04 0.05 0.10 -0.06 0.02 0.02 0.09 0.01 0.03 11 6 -0.02 -0.04 -0.01 0.03 0.01 0.03 -0.02 0.00 0.06 12 6 -0.02 0.00 -0.00 -0.02 -0.03 -0.03 -0.02 0.01 -0.04 13 1 -0.00 -0.00 0.01 -0.03 -0.02 -0.05 0.11 -0.01 -0.02 14 1 -0.02 -0.01 -0.01 0.06 0.00 -0.03 0.16 -0.05 -0.11 15 6 0.01 0.02 0.02 -0.01 0.04 0.03 0.00 0.01 0.04 16 1 0.03 0.05 0.02 -0.09 0.01 -0.03 -0.15 -0.04 -0.08 17 1 0.05 0.04 0.03 0.11 0.07 0.03 0.21 0.11 0.06 18 6 -0.01 -0.05 -0.00 0.09 -0.04 -0.02 0.02 -0.04 -0.05 19 6 -0.02 -0.05 -0.05 0.03 -0.03 0.02 -0.10 -0.01 -0.03 20 1 -0.03 -0.05 -0.04 -0.13 0.06 0.15 -0.25 -0.01 0.01 21 6 0.00 0.04 0.02 0.00 0.01 -0.01 0.00 0.01 0.01 22 1 -0.06 0.01 -0.00 -0.07 -0.09 -0.03 0.00 0.06 0.01 23 6 -0.01 0.01 0.00 -0.01 0.02 0.02 0.00 0.04 0.00 24 6 0.04 -0.02 -0.03 -0.03 -0.02 -0.03 0.04 -0.05 -0.03 25 1 0.16 -0.00 -0.01 -0.09 -0.03 -0.04 0.07 -0.06 -0.04 26 6 -0.04 0.01 0.03 -0.00 0.00 0.04 -0.03 0.03 0.04 27 6 0.02 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.02 28 1 -0.04 0.01 0.01 -0.03 -0.03 0.03 -0.06 -0.04 0.05 29 1 0.01 0.07 -0.03 0.03 0.07 -0.01 0.03 0.10 -0.02 30 1 -0.03 -0.02 0.04 -0.01 0.02 0.03 -0.04 -0.01 0.06 31 6 -0.02 -0.01 0.01 0.03 -0.00 -0.06 0.00 -0.01 -0.02 32 6 0.00 0.01 -0.02 -0.01 -0.01 0.08 0.00 0.00 0.03 33 6 -0.02 -0.00 0.02 0.03 0.00 -0.08 -0.00 -0.00 -0.02 34 6 -0.01 0.02 -0.06 0.03 -0.02 0.14 0.01 0.00 0.03 35 6 -0.01 -0.02 0.03 0.02 0.04 -0.07 0.00 0.01 -0.01 36 1 0.10 -0.05 0.06 -0.22 0.11 -0.12 -0.04 0.02 -0.02 37 1 -0.03 0.04 -0.06 0.06 -0.08 0.11 0.01 -0.01 0.02 38 1 0.07 -0.00 0.01 -0.15 0.01 -0.04 -0.03 0.01 -0.01 39 6 0.01 0.01 0.02 -0.04 -0.02 -0.04 -0.01 -0.01 -0.01 40 1 -0.01 0.06 0.07 0.04 -0.12 -0.16 0.02 -0.02 -0.04 41 1 -0.01 0.01 -0.04 0.02 0.02 0.12 0.01 0.02 0.04 42 1 -0.03 0.02 0.01 0.07 -0.08 -0.05 0.02 -0.03 -0.03 43 1 0.05 -0.03 -0.14 -0.03 0.05 0.31 0.02 0.01 0.07 44 1 0.03 -0.02 0.03 -0.08 0.09 -0.11 -0.02 0.04 -0.04 45 1 0.06 -0.04 0.03 -0.11 0.08 -0.01 -0.02 0.01 0.02 46 1 0.04 -0.02 -0.01 -0.11 0.00 0.09 -0.04 -0.01 0.04 47 1 0.10 -0.04 -0.01 -0.10 0.01 0.02 0.02 -0.02 -0.01 48 1 0.01 -0.00 0.00 -0.03 0.03 -0.07 -0.01 0.02 -0.04 49 1 0.09 -0.04 0.04 -0.02 0.03 -0.03 0.05 -0.01 0.03 50 1 -0.06 -0.02 0.05 -0.11 -0.01 0.07 -0.13 0.02 0.06 51 1 -0.03 0.03 0.02 -0.01 0.00 -0.01 -0.02 0.09 0.07 52 1 0.05 -0.03 -0.03 0.13 -0.06 -0.06 0.01 -0.01 -0.00 53 1 0.07 0.08 0.03 -0.01 0.03 0.03 0.11 0.06 0.03 54 6 0.00 0.03 0.01 -0.04 0.02 0.00 -0.01 0.02 0.02 55 1 0.01 -0.05 -0.00 0.03 0.05 -0.14 0.02 -0.05 -0.04 56 1 -0.01 0.06 -0.10 0.08 0.01 -0.05 0.02 0.05 -0.10 57 1 -0.01 -0.06 0.02 0.06 -0.10 0.13 -0.00 -0.11 0.07 58 1 -0.09 -0.16 -0.09 -0.07 -0.13 -0.07 0.12 -0.03 0.01 59 1 -0.02 0.09 0.13 -0.19 -0.10 -0.05 0.13 0.02 0.02 60 1 0.22 -0.06 -0.16 0.12 -0.03 -0.06 -0.07 0.04 0.06 61 1 0.12 -0.01 -0.02 -0.02 0.01 0.03 0.03 -0.02 -0.08 62 1 -0.13 -0.23 -0.07 0.03 0.17 -0.01 -0.03 -0.19 0.02 63 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 64 6 -0.07 -0.01 -0.01 -0.04 -0.03 0.02 0.04 -0.05 -0.04 65 1 -0.00 0.16 -0.25 0.00 0.14 -0.15 -0.02 0.02 0.20 66 1 0.14 -0.09 0.10 0.10 -0.08 0.11 -0.09 -0.03 0.19 67 1 0.13 -0.00 0.11 0.10 0.02 0.07 -0.07 0.18 -0.22 68 1 -0.13 -0.10 -0.04 0.02 -0.12 -0.05 -0.07 0.15 0.07 69 1 -0.01 -0.09 -0.01 -0.15 -0.06 -0.07 0.15 -0.02 0.06 70 1 -0.13 0.04 0.08 0.01 -0.04 -0.07 0.18 0.03 0.03 71 1 0.18 -0.02 -0.12 0.12 -0.02 -0.01 -0.30 0.04 0.07 72 1 -0.16 0.10 0.04 0.01 0.03 0.06 -0.01 -0.11 -0.12 73 8 0.03 0.00 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.01 74 1 0.11 -0.02 0.03 0.06 -0.02 0.02 -0.11 0.04 -0.03 75 1 0.11 0.04 0.02 -0.01 0.02 0.02 -0.18 -0.12 -0.08 76 1 -0.29 -0.15 -0.12 0.08 -0.00 0.03 0.04 0.06 0.03 106 107 108 A A A Frequencies -- 1171.4704 1173.7853 1186.7076 Red. masses -- 1.6819 1.7182 2.1774 Frc consts -- 1.3599 1.3948 1.8067 IR Inten -- 3.3355 1.4057 13.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 -0.01 -0.01 0.03 -0.03 0.00 0.04 2 6 0.02 -0.00 -0.02 0.02 -0.00 -0.02 0.05 0.02 -0.01 3 6 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.04 -0.04 -0.01 4 6 -0.00 -0.02 0.00 0.01 0.01 0.02 0.01 0.05 0.04 5 6 0.03 0.05 0.03 0.02 -0.04 0.01 0.11 -0.09 -0.02 6 6 -0.00 -0.02 -0.04 -0.01 -0.00 -0.04 0.00 -0.04 -0.07 7 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 0.01 0.01 0.00 0.01 0.01 0.02 0.08 0.04 9 6 -0.01 0.02 0.00 -0.02 0.01 0.01 -0.04 -0.07 0.04 10 6 0.04 -0.03 0.00 0.08 -0.03 -0.01 0.09 0.01 -0.04 11 6 -0.00 0.03 -0.00 -0.01 -0.01 -0.05 -0.11 0.02 0.09 12 6 -0.01 -0.03 -0.02 0.01 0.02 0.03 0.01 0.03 -0.07 13 1 0.18 -0.03 -0.11 0.08 0.01 0.03 0.01 0.00 0.04 14 1 -0.05 0.03 0.02 -0.22 0.02 0.08 0.30 -0.10 -0.20 15 6 0.01 0.02 0.01 0.02 -0.03 -0.01 -0.01 -0.01 0.02 16 1 -0.16 -0.14 -0.08 0.15 0.09 0.07 -0.13 -0.05 -0.08 17 1 -0.05 -0.07 -0.05 -0.21 -0.20 -0.09 0.24 0.15 0.08 18 6 0.14 0.02 0.02 -0.05 0.02 0.04 -0.01 -0.00 -0.07 19 6 -0.03 0.04 -0.00 -0.06 0.01 -0.05 -0.06 0.02 0.01 20 1 -0.22 0.03 0.02 -0.05 -0.07 -0.14 -0.12 0.04 0.05 21 6 -0.00 -0.04 -0.00 0.00 -0.00 0.02 -0.00 -0.01 0.00 22 1 0.10 0.06 0.02 0.08 0.11 0.03 -0.02 0.01 -0.01 23 6 0.01 0.01 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 24 6 -0.07 -0.00 0.02 0.05 -0.02 -0.07 0.02 -0.03 0.02 25 1 -0.16 -0.06 -0.05 0.06 -0.12 -0.17 0.01 0.00 0.05 26 6 -0.00 0.02 -0.06 -0.03 -0.02 0.08 0.00 0.03 -0.00 27 6 0.01 -0.03 0.01 0.01 0.02 -0.02 -0.00 -0.01 -0.01 28 1 -0.02 0.00 -0.00 -0.02 0.00 0.01 -0.03 -0.05 0.03 29 1 -0.02 0.03 -0.03 0.03 0.06 -0.00 0.01 0.02 -0.00 30 1 -0.04 -0.07 0.02 -0.00 0.03 0.02 -0.01 0.01 0.02 31 6 0.02 0.01 0.04 -0.00 -0.00 -0.06 -0.00 -0.01 0.01 32 6 -0.00 -0.01 -0.03 -0.00 0.00 0.06 0.01 0.01 -0.01 33 6 0.00 0.01 0.03 0.00 -0.00 -0.05 -0.00 -0.00 0.01 34 6 -0.02 0.00 -0.03 0.03 -0.01 0.07 -0.00 0.01 -0.01 35 6 -0.00 -0.01 0.01 0.01 0.02 -0.03 -0.00 -0.01 0.01 36 1 0.04 -0.02 0.03 -0.10 0.05 -0.07 0.03 -0.01 0.02 37 1 -0.01 0.01 -0.01 0.02 -0.03 0.03 -0.00 0.01 -0.01 38 1 0.03 -0.00 0.01 -0.06 0.00 -0.01 0.01 0.01 -0.00 39 6 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.00 -0.00 0.00 40 1 -0.02 0.03 0.05 0.03 -0.06 -0.09 -0.00 0.01 0.02 41 1 -0.01 -0.02 -0.05 0.01 0.03 0.08 -0.00 0.00 -0.01 42 1 -0.03 0.03 0.03 0.05 -0.05 -0.04 -0.01 0.00 -0.01 43 1 -0.03 -0.00 -0.07 0.04 0.01 0.16 0.01 -0.00 -0.03 44 1 0.02 -0.04 0.05 -0.02 0.06 -0.08 -0.01 0.00 0.00 45 1 0.02 -0.01 -0.02 -0.05 0.03 0.02 0.01 -0.01 0.01 46 1 0.02 0.02 -0.05 -0.02 -0.04 0.08 -0.02 0.00 -0.00 47 1 -0.03 0.02 0.02 0.01 -0.03 -0.00 0.02 -0.00 -0.02 48 1 0.07 -0.05 0.07 -0.02 0.03 -0.08 -0.02 0.02 -0.00 49 1 -0.02 -0.00 -0.02 0.05 -0.00 0.01 0.00 -0.00 0.03 50 1 0.06 0.09 -0.12 -0.10 -0.10 0.16 -0.04 0.07 -0.03 51 1 0.10 -0.06 -0.05 -0.01 0.04 0.02 -0.04 0.08 0.07 52 1 -0.03 0.00 0.02 -0.11 0.09 0.06 -0.01 -0.02 -0.00 53 1 -0.07 -0.09 -0.05 0.01 -0.02 -0.02 0.10 0.04 0.02 54 6 -0.07 -0.01 -0.01 0.03 0.00 -0.01 0.01 -0.00 0.02 55 1 0.04 0.19 -0.24 -0.02 -0.04 0.08 0.01 -0.05 0.02 56 1 0.15 -0.07 0.08 -0.05 0.01 -0.00 -0.01 0.02 -0.04 57 1 0.11 -0.05 0.18 -0.04 0.05 -0.08 -0.03 -0.05 0.00 58 1 -0.11 0.05 0.03 -0.12 0.09 0.05 -0.06 -0.05 0.03 59 1 -0.13 -0.02 0.04 0.11 0.10 0.10 0.25 -0.14 -0.20 60 1 -0.27 -0.01 0.06 -0.26 0.01 0.08 0.07 0.09 0.12 61 1 0.16 -0.00 0.00 0.06 0.00 0.02 -0.29 -0.01 -0.05 62 1 0.16 -0.26 0.14 0.14 -0.24 0.14 0.06 0.17 0.06 63 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 -0.01 -0.02 -0.01 0.00 0.03 0.01 -0.05 0.04 0.01 65 1 -0.00 0.07 -0.01 0.00 -0.07 -0.02 -0.00 0.02 -0.19 66 1 0.02 -0.04 0.10 -0.00 0.04 -0.10 0.10 -0.00 -0.11 67 1 0.02 0.06 -0.03 -0.02 -0.06 0.04 0.09 -0.14 0.18 68 1 -0.13 -0.14 -0.05 -0.06 -0.10 -0.04 0.07 0.03 -0.00 69 1 -0.00 -0.01 0.00 0.03 0.07 0.02 -0.16 -0.08 -0.05 70 1 -0.16 0.03 0.09 -0.19 0.03 0.08 -0.09 0.05 0.05 71 1 0.10 -0.01 -0.04 0.12 -0.01 -0.04 0.20 -0.04 -0.15 72 1 -0.00 0.09 0.05 -0.00 0.10 0.06 0.07 0.05 0.01 73 8 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.01 74 1 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.10 -0.03 0.03 75 1 0.20 0.11 0.05 0.20 0.11 0.05 0.09 -0.02 -0.02 76 1 -0.14 -0.02 -0.05 -0.16 -0.05 -0.07 -0.12 0.04 -0.03 109 110 111 A A A Frequencies -- 1202.6288 1205.9226 1209.8026 Red. masses -- 1.9076 1.8117 1.6539 Frc consts -- 1.6256 1.5523 1.4262 IR Inten -- 7.4914 2.2199 13.4327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.03 -0.01 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 3 6 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.04 -0.03 5 6 -0.01 0.02 -0.00 -0.02 0.03 -0.01 0.06 -0.06 0.03 6 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.05 0.03 0.04 7 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.06 0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.04 -0.01 10 6 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.05 0.03 11 6 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.02 0.02 -0.03 12 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.10 -0.01 -0.05 14 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.15 0.02 0.06 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 16 1 0.01 0.02 0.01 0.03 0.04 0.02 -0.02 -0.02 -0.01 17 1 0.01 0.00 0.00 0.02 0.01 0.01 -0.15 -0.20 -0.10 18 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.06 0.06 0.02 19 6 0.02 0.00 0.01 0.02 -0.00 0.01 -0.06 0.02 -0.02 20 1 -0.04 0.01 0.03 -0.04 0.00 0.03 0.09 0.04 -0.03 21 6 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.03 0.00 22 1 -0.03 -0.04 -0.01 -0.04 -0.04 -0.01 0.01 0.04 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.04 -0.02 24 6 -0.04 0.01 0.01 -0.02 0.01 0.00 -0.02 -0.05 0.00 25 1 -0.09 0.02 0.03 -0.07 0.01 0.01 -0.11 -0.09 -0.05 26 6 0.11 0.06 0.03 0.09 0.04 0.04 0.02 0.05 0.02 27 6 -0.06 -0.03 -0.04 -0.05 -0.01 -0.03 -0.01 -0.02 -0.03 28 1 0.01 -0.23 0.11 0.01 -0.18 0.09 -0.05 -0.11 0.07 29 1 0.06 -0.06 0.12 0.05 -0.05 0.10 0.04 0.04 0.02 30 1 0.09 0.20 -0.04 0.08 0.17 -0.03 0.00 0.05 0.03 31 6 -0.04 -0.08 -0.01 -0.03 -0.05 -0.02 -0.01 -0.03 -0.01 32 6 0.03 0.07 -0.01 0.03 0.05 0.00 0.01 0.03 0.01 33 6 -0.07 -0.07 0.03 0.02 -0.03 -0.02 -0.01 -0.02 -0.01 34 6 0.13 -0.03 -0.05 -0.07 0.14 0.02 0.01 0.04 0.00 35 6 -0.05 0.04 0.04 0.02 -0.09 -0.03 -0.00 -0.02 -0.00 36 1 0.05 -0.04 -0.13 0.12 -0.03 0.29 0.04 -0.01 0.06 37 1 -0.14 0.05 -0.22 0.11 0.09 0.17 0.01 0.04 0.02 38 1 0.19 -0.07 0.10 -0.16 0.17 -0.19 -0.02 0.04 -0.04 39 6 -0.07 0.04 -0.00 0.03 -0.09 0.02 -0.00 -0.02 0.01 40 1 0.09 -0.10 -0.18 0.00 0.20 0.20 0.02 0.05 0.02 41 1 0.04 0.11 0.26 -0.03 0.05 -0.20 -0.00 0.04 -0.01 42 1 0.13 -0.03 0.06 -0.09 -0.10 -0.30 -0.00 -0.04 -0.09 43 1 0.38 -0.15 -0.13 -0.20 0.21 0.08 0.01 0.04 0.02 44 1 -0.02 0.08 -0.06 0.01 0.07 -0.07 0.01 0.04 -0.04 45 1 -0.15 0.01 0.19 0.18 -0.07 0.08 0.02 -0.02 0.06 46 1 -0.08 -0.07 0.10 -0.10 -0.02 0.07 -0.03 -0.03 0.05 47 1 0.09 -0.02 -0.17 0.05 -0.01 -0.13 0.03 -0.00 -0.07 48 1 -0.08 0.14 -0.16 -0.14 0.14 -0.14 0.00 0.04 -0.06 49 1 -0.04 0.01 0.19 -0.03 0.01 0.13 -0.00 0.00 0.07 50 1 0.10 0.12 -0.02 0.03 0.08 0.01 0.03 0.10 -0.03 51 1 0.05 -0.04 -0.03 0.03 -0.03 -0.03 -0.01 0.09 0.07 52 1 0.04 -0.03 -0.02 0.04 -0.02 -0.01 -0.01 -0.06 -0.02 53 1 -0.06 -0.03 -0.01 -0.06 -0.02 -0.01 0.16 0.04 0.01 54 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.00 55 1 -0.00 -0.02 0.02 -0.00 -0.04 0.04 0.01 0.09 -0.08 56 1 -0.01 0.01 -0.02 -0.02 0.02 -0.04 0.07 -0.05 0.07 57 1 -0.00 -0.01 -0.00 -0.02 -0.01 -0.02 0.05 0.00 0.07 58 1 -0.02 -0.02 -0.01 -0.02 -0.04 -0.02 0.02 0.19 0.11 59 1 -0.07 -0.02 -0.02 -0.08 -0.02 -0.03 0.20 0.12 0.14 60 1 -0.02 0.01 0.01 -0.02 0.01 0.02 -0.03 -0.06 -0.07 61 1 0.01 0.00 -0.01 0.00 0.00 -0.02 0.11 0.00 0.06 62 1 0.02 -0.05 0.02 0.04 -0.10 0.04 -0.15 0.27 -0.14 63 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 64 6 0.01 -0.01 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.01 65 1 0.00 0.00 0.02 0.00 -0.01 0.04 -0.00 0.02 -0.09 66 1 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.03 -0.00 -0.02 67 1 -0.01 0.01 -0.02 -0.02 0.01 -0.02 0.03 -0.02 0.04 68 1 -0.02 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 0.18 0.06 69 1 0.02 0.03 0.01 0.03 0.06 0.01 -0.07 -0.15 -0.02 70 1 -0.04 -0.00 0.01 -0.07 -0.01 0.00 0.17 0.03 -0.01 71 1 0.01 0.00 0.01 0.03 0.00 0.02 -0.06 -0.01 -0.05 72 1 0.01 0.04 0.03 0.01 0.06 0.06 -0.05 -0.18 -0.16 73 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 74 1 -0.04 0.01 -0.01 -0.06 0.02 -0.02 0.18 -0.06 0.06 75 1 0.05 0.04 0.02 0.09 0.07 0.04 -0.24 -0.18 -0.09 76 1 -0.03 -0.02 -0.01 -0.07 -0.05 -0.03 0.18 0.11 0.08 112 113 114 A A A Frequencies -- 1212.8765 1223.9972 1237.9063 Red. masses -- 2.2606 1.4032 1.5263 Frc consts -- 1.9593 1.2386 1.3780 IR Inten -- 2.9783 2.2097 8.5712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 -0.03 -0.03 0.02 -0.01 0.01 0.01 2 6 0.04 0.02 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.03 3 6 0.03 -0.07 0.07 0.03 0.00 0.01 0.00 -0.01 0.02 4 6 -0.03 0.03 -0.06 -0.02 -0.03 0.01 0.00 0.01 0.01 5 6 0.12 0.09 0.15 -0.01 0.07 -0.01 -0.03 -0.05 -0.01 6 6 -0.05 -0.07 -0.06 0.02 -0.04 -0.08 0.03 -0.01 -0.03 7 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 0.01 0.03 0.00 0.05 0.01 0.04 0.01 -0.02 0.04 9 6 -0.00 -0.00 0.02 -0.03 -0.01 -0.02 -0.01 0.00 -0.04 10 6 -0.02 0.01 -0.03 -0.04 0.01 0.01 0.04 0.00 0.05 11 6 -0.04 -0.03 -0.06 0.03 -0.02 -0.00 -0.00 0.03 -0.00 12 6 0.00 0.01 0.04 -0.02 0.01 -0.01 -0.00 -0.02 0.01 13 1 -0.00 0.02 0.03 0.13 -0.01 0.01 -0.04 -0.00 -0.04 14 1 -0.01 0.01 0.04 -0.17 -0.01 0.00 0.10 0.03 0.02 15 6 0.01 -0.00 -0.03 0.02 -0.02 0.03 -0.01 0.03 -0.02 16 1 0.08 -0.03 0.03 -0.05 -0.00 -0.03 0.04 0.01 0.03 17 1 -0.07 0.03 0.02 -0.01 -0.12 -0.05 0.01 0.11 0.05 18 6 -0.07 -0.01 0.03 -0.00 0.04 -0.03 0.03 -0.07 0.03 19 6 0.06 0.01 0.02 -0.02 -0.01 0.00 0.00 0.02 -0.04 20 1 0.05 -0.01 -0.01 0.20 -0.01 -0.04 -0.18 -0.03 -0.06 21 6 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 22 1 -0.04 -0.04 -0.01 -0.08 -0.03 -0.02 0.16 0.10 0.05 23 6 -0.00 -0.02 0.00 -0.00 0.02 -0.02 0.01 -0.02 0.03 24 6 0.00 0.03 -0.01 0.02 -0.03 0.01 -0.02 0.04 -0.01 25 1 0.06 0.03 0.00 -0.01 -0.03 0.02 0.10 0.07 0.01 26 6 0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.03 -0.03 -0.03 27 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 0.03 28 1 0.03 0.02 -0.02 -0.03 -0.02 0.02 0.03 0.10 -0.06 29 1 -0.01 -0.03 0.02 0.01 0.03 -0.01 -0.04 -0.02 -0.03 30 1 0.02 0.02 -0.02 -0.02 -0.01 0.02 -0.01 -0.07 -0.02 31 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 33 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 34 6 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.05 0.06 0.01 35 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 36 1 0.00 0.00 0.01 -0.00 0.00 -0.01 0.04 -0.01 0.05 37 1 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.06 -0.01 38 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.05 -0.05 39 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.04 0.01 40 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.07 0.04 -0.03 41 1 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.11 0.04 42 1 -0.00 -0.01 -0.02 -0.00 0.01 0.02 0.04 -0.10 -0.15 43 1 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.07 0.08 0.11 44 1 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.18 0.00 -0.06 45 1 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.13 0.03 0.10 46 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.20 -0.13 0.07 47 1 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.08 0.04 -0.05 48 1 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.23 -0.10 0.04 49 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.04 0.01 -0.02 50 1 0.02 -0.05 0.04 -0.03 0.04 -0.02 0.14 -0.15 0.04 51 1 0.02 -0.05 -0.04 -0.05 0.09 0.07 0.06 -0.12 -0.10 52 1 -0.04 0.04 0.02 0.02 -0.06 -0.04 -0.03 0.09 0.05 53 1 -0.12 -0.07 -0.03 0.15 0.09 0.04 -0.18 -0.11 -0.05 54 6 0.03 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.02 -0.01 55 1 -0.02 -0.03 0.09 0.00 -0.01 -0.01 0.01 0.01 -0.04 56 1 -0.07 0.01 -0.00 0.01 -0.00 0.00 0.01 0.02 -0.04 57 1 -0.04 0.06 -0.09 0.00 -0.03 0.03 0.01 -0.02 0.02 58 1 -0.13 -0.12 -0.12 -0.04 0.02 0.04 -0.02 -0.08 -0.09 59 1 -0.12 -0.05 -0.06 0.21 0.13 0.07 -0.12 -0.10 -0.01 60 1 0.01 0.02 0.03 0.15 -0.01 -0.07 0.00 -0.03 -0.06 61 1 -0.13 0.01 0.03 0.06 -0.01 -0.05 0.05 -0.01 -0.01 62 1 0.17 0.16 0.10 -0.28 0.49 -0.24 -0.26 0.39 -0.19 63 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 64 6 -0.04 -0.05 -0.05 0.00 -0.01 0.01 0.01 0.02 0.00 65 1 -0.02 0.25 -0.10 0.00 -0.00 0.02 0.00 -0.06 0.04 66 1 0.07 -0.12 0.25 -0.00 -0.02 0.05 -0.03 0.04 -0.07 67 1 0.10 0.18 -0.08 -0.01 0.00 -0.01 -0.03 -0.04 0.01 68 1 -0.27 -0.03 -0.02 -0.12 -0.17 -0.07 -0.04 -0.04 -0.01 69 1 0.06 -0.09 0.04 0.13 0.18 0.05 0.08 0.09 0.04 70 1 0.02 0.13 0.18 -0.14 0.02 0.06 -0.13 0.03 0.08 71 1 -0.27 -0.00 -0.06 -0.07 0.01 0.04 0.04 -0.00 -0.02 72 1 -0.00 -0.10 -0.17 0.05 0.15 0.10 -0.06 -0.03 -0.06 73 8 -0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 74 1 -0.01 0.00 -0.00 -0.19 0.06 -0.06 0.05 -0.01 0.01 75 1 -0.01 -0.12 -0.08 0.25 0.13 0.06 -0.01 -0.05 -0.03 76 1 0.21 0.33 0.11 -0.09 0.01 -0.03 -0.03 0.02 -0.01 115 116 117 A A A Frequencies -- 1239.7508 1246.7756 1252.8490 Red. masses -- 1.5179 1.6392 1.4210 Frc consts -- 1.3746 1.5013 1.3141 IR Inten -- 18.8382 7.3200 11.3201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.00 -0.06 -0.01 2 6 -0.01 0.00 0.03 0.00 0.01 -0.02 -0.03 0.02 0.08 3 6 0.01 0.00 -0.01 0.02 -0.01 0.02 0.02 -0.00 -0.03 4 6 -0.01 -0.00 -0.01 -0.01 0.02 -0.00 -0.04 0.03 -0.03 5 6 0.01 0.02 0.01 -0.02 -0.06 0.00 0.07 -0.05 0.03 6 6 0.00 0.00 0.01 0.04 0.00 -0.01 -0.01 0.04 -0.00 7 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.02 0.03 -0.03 -0.03 0.03 -0.00 0.00 -0.03 0.01 9 6 0.01 -0.02 0.03 0.01 -0.03 -0.01 0.01 0.01 -0.01 10 6 -0.04 0.01 -0.01 0.01 0.01 0.07 0.02 -0.02 0.01 11 6 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.04 0.02 -0.01 12 6 0.01 -0.00 0.00 0.03 -0.05 0.04 -0.00 -0.00 0.00 13 1 -0.10 0.01 0.02 -0.32 0.01 -0.02 0.02 0.00 -0.02 14 1 0.05 -0.01 -0.01 0.16 0.06 0.08 0.04 0.01 0.00 15 6 -0.00 -0.02 -0.01 -0.04 0.01 -0.05 -0.00 0.01 -0.01 16 1 -0.05 -0.08 -0.03 0.13 0.06 0.08 0.03 0.01 0.02 17 1 -0.04 -0.04 -0.02 -0.18 -0.04 -0.05 0.01 0.04 0.02 18 6 0.01 0.09 0.03 0.08 0.05 0.09 0.00 -0.04 0.00 19 6 -0.01 -0.03 0.01 -0.03 -0.03 -0.03 -0.00 0.03 -0.01 20 1 0.18 -0.02 -0.02 -0.12 -0.05 -0.04 -0.07 0.03 0.01 21 6 0.00 0.01 -0.02 0.01 0.01 -0.01 -0.00 -0.01 0.01 22 1 -0.04 -0.05 -0.02 -0.04 -0.04 -0.02 0.08 0.07 0.03 23 6 -0.01 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 24 6 0.02 -0.03 0.02 -0.02 -0.01 -0.02 -0.01 0.02 -0.01 25 1 0.02 0.00 0.06 -0.08 -0.08 -0.10 0.01 0.01 -0.01 26 6 -0.06 0.00 -0.04 0.02 0.01 0.03 0.01 -0.00 0.01 27 6 0.03 -0.00 0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.00 28 1 -0.03 0.08 -0.03 -0.01 -0.06 0.03 0.01 -0.00 -0.00 29 1 -0.03 0.03 -0.07 0.03 0.01 0.03 0.00 -0.01 0.01 30 1 -0.05 -0.10 0.03 0.01 0.05 0.01 0.01 0.01 -0.01 31 6 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 32 6 -0.00 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 33 6 -0.04 -0.05 -0.02 0.02 0.02 0.00 0.00 0.00 -0.00 34 6 0.06 0.07 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.00 35 6 -0.02 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 36 1 0.06 -0.02 0.06 -0.03 0.01 -0.03 -0.01 0.00 -0.01 37 1 -0.01 0.07 -0.02 0.01 -0.04 0.02 0.00 -0.01 0.00 38 1 0.01 0.06 -0.05 -0.01 -0.03 0.02 -0.00 -0.00 0.00 39 6 -0.04 -0.04 0.01 0.02 0.02 -0.01 0.00 0.00 -0.00 40 1 0.09 0.05 -0.03 -0.04 -0.03 0.01 -0.01 -0.00 0.00 41 1 0.00 0.12 0.05 -0.00 -0.06 -0.02 -0.00 -0.01 -0.00 42 1 0.05 -0.11 -0.17 -0.02 0.05 0.08 -0.00 0.01 0.01 43 1 0.08 0.09 0.11 -0.03 -0.04 -0.04 -0.00 -0.01 -0.00 44 1 0.20 0.00 -0.07 -0.10 0.00 0.02 -0.01 0.00 0.00 45 1 -0.17 0.04 0.12 0.10 -0.03 -0.05 0.02 -0.01 -0.01 46 1 0.23 -0.14 0.07 -0.11 0.06 -0.02 -0.01 0.01 -0.00 47 1 -0.10 0.05 -0.06 0.08 -0.04 0.02 0.02 -0.01 0.00 48 1 0.29 -0.12 0.07 -0.11 0.06 -0.05 -0.02 0.01 -0.01 49 1 -0.06 0.02 -0.02 0.06 -0.02 0.03 0.01 -0.00 0.00 50 1 0.12 -0.07 -0.01 -0.02 0.06 -0.00 0.01 -0.01 0.01 51 1 -0.10 0.10 0.08 0.05 -0.02 -0.02 0.04 -0.05 -0.04 52 1 0.05 -0.08 -0.05 0.10 -0.09 -0.07 -0.06 0.06 0.04 53 1 0.15 0.11 0.06 0.03 0.03 0.02 -0.07 -0.07 -0.04 54 6 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 0.00 0.01 0.00 55 1 -0.01 0.10 -0.02 -0.01 0.14 -0.07 0.01 -0.02 -0.01 56 1 0.02 -0.08 0.12 0.04 -0.07 0.10 -0.00 0.02 -0.04 57 1 0.03 0.07 -0.00 0.05 0.09 0.01 -0.01 -0.02 0.00 58 1 0.03 -0.02 -0.00 -0.07 -0.17 -0.17 0.01 0.06 0.02 59 1 0.15 0.00 -0.06 0.05 -0.22 -0.15 -0.04 -0.02 0.02 60 1 0.19 0.03 0.01 0.35 0.01 -0.08 -0.09 -0.02 -0.01 61 1 -0.19 0.01 0.02 -0.32 -0.00 0.05 0.01 0.00 0.03 62 1 0.22 -0.25 0.16 0.06 0.08 0.05 -0.06 0.11 -0.05 63 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 64 6 -0.01 -0.01 -0.00 0.02 0.02 0.00 -0.02 0.00 -0.01 65 1 -0.00 0.03 -0.01 0.00 -0.06 0.05 -0.00 0.05 -0.08 66 1 0.02 -0.02 0.03 -0.03 0.05 -0.09 0.04 -0.02 -0.00 67 1 0.01 0.02 -0.01 -0.04 -0.03 -0.00 0.04 0.01 0.03 68 1 0.02 0.03 0.01 -0.08 -0.02 -0.01 0.07 0.19 0.05 69 1 -0.01 -0.01 -0.00 0.15 0.15 0.07 0.03 0.01 0.02 70 1 0.11 -0.02 -0.06 -0.05 0.03 0.06 0.45 -0.03 -0.17 71 1 -0.09 0.01 0.03 -0.12 0.01 0.02 -0.29 0.02 0.07 72 1 0.08 0.09 0.09 0.00 0.03 -0.01 0.26 0.26 0.24 73 8 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.02 74 1 -0.14 0.04 -0.05 -0.12 0.04 -0.04 -0.43 0.13 -0.14 75 1 0.06 0.06 0.04 0.00 -0.03 -0.02 0.19 0.13 0.09 76 1 -0.01 -0.03 -0.01 -0.01 0.03 -0.00 -0.05 -0.09 -0.03 118 119 120 A A A Frequencies -- 1264.3522 1270.6168 1277.0230 Red. masses -- 1.2615 1.4685 1.2945 Frc consts -- 1.1882 1.3969 1.2438 IR Inten -- 2.6144 3.4099 1.3878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 3 6 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.02 0.01 -0.01 4 6 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 5 6 0.00 -0.01 -0.00 0.00 -0.02 -0.01 -0.02 0.02 0.02 6 6 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 7 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.01 0.02 -0.02 -0.01 0.03 -0.03 0.01 0.02 -0.00 9 6 -0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.02 -0.01 0.01 10 6 -0.02 -0.01 0.01 -0.04 -0.03 0.03 -0.03 -0.01 0.02 11 6 0.01 0.01 -0.02 0.03 0.05 -0.03 0.01 0.01 -0.01 12 6 -0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.02 -0.01 0.00 13 1 0.05 -0.00 -0.01 0.19 -0.02 -0.08 0.14 -0.01 -0.05 14 1 -0.13 0.02 0.04 -0.25 0.04 0.08 -0.04 0.01 0.02 15 6 -0.01 -0.00 0.02 0.01 0.02 0.04 0.02 0.01 0.00 16 1 0.09 0.14 0.05 0.02 0.12 0.02 -0.08 -0.10 -0.04 17 1 -0.01 -0.06 -0.03 -0.02 -0.09 -0.04 0.01 0.02 0.01 18 6 0.02 -0.04 -0.06 0.01 -0.09 -0.07 0.00 -0.03 0.02 19 6 -0.01 0.03 0.00 -0.02 0.03 -0.00 -0.01 0.02 -0.01 20 1 0.18 -0.02 -0.10 0.09 0.11 0.07 0.13 0.02 -0.03 21 6 -0.05 -0.00 -0.05 -0.00 -0.04 0.05 0.00 -0.02 0.03 22 1 0.54 0.21 0.11 -0.14 0.04 -0.00 -0.09 0.01 -0.01 23 6 0.03 -0.04 0.06 0.01 0.02 -0.03 0.00 -0.00 -0.01 24 6 -0.01 -0.02 0.00 -0.01 0.04 0.01 -0.02 0.03 0.00 25 1 0.01 0.14 0.20 -0.05 -0.07 -0.12 0.13 0.05 0.02 26 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.01 0.02 -0.01 27 6 0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.01 -0.00 -0.01 28 1 -0.04 -0.04 0.03 0.04 0.05 -0.03 0.01 -0.05 0.02 29 1 0.01 0.01 -0.01 -0.02 0.00 -0.00 0.01 -0.02 0.03 30 1 -0.01 0.01 0.03 0.01 -0.02 -0.03 -0.00 0.02 0.00 31 6 -0.01 -0.01 -0.00 0.03 0.01 0.01 -0.06 -0.02 -0.01 32 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.05 0.04 0.01 33 6 -0.00 0.01 -0.00 0.01 -0.02 0.01 -0.03 0.03 -0.04 34 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.04 -0.03 0.04 35 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.03 -0.02 36 1 -0.02 0.01 -0.01 0.05 -0.02 0.03 -0.10 0.05 -0.06 37 1 0.01 -0.02 0.01 -0.02 0.04 -0.03 0.04 -0.08 0.07 38 1 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.06 -0.04 0.03 39 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 40 1 -0.01 -0.01 0.00 0.02 0.02 -0.00 -0.03 -0.04 -0.01 41 1 -0.00 -0.02 -0.01 0.00 0.03 0.02 -0.01 -0.05 -0.03 42 1 -0.01 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.02 0.02 43 1 0.01 -0.02 0.00 -0.04 0.04 -0.03 0.13 -0.08 0.10 44 1 -0.01 -0.00 0.00 -0.02 0.01 0.00 0.14 -0.05 -0.00 45 1 0.06 -0.02 -0.01 -0.15 0.05 0.00 0.33 -0.12 0.02 46 1 -0.00 -0.00 0.01 -0.04 0.03 -0.03 0.20 -0.11 0.06 47 1 0.07 -0.03 0.00 -0.16 0.08 -0.00 0.35 -0.16 0.01 48 1 0.04 -0.00 -0.01 -0.08 0.01 0.03 0.20 -0.04 -0.04 49 1 0.06 -0.02 0.02 -0.12 0.05 -0.05 0.27 -0.11 0.09 50 1 0.11 0.07 -0.06 -0.14 -0.03 0.02 0.28 -0.04 -0.00 51 1 -0.37 0.17 0.10 0.25 -0.12 -0.08 0.18 -0.12 -0.08 52 1 0.26 -0.01 -0.05 -0.26 0.12 0.11 -0.18 0.09 0.08 53 1 -0.24 -0.04 0.02 0.16 -0.01 -0.03 0.07 -0.02 -0.03 54 6 -0.02 0.02 0.02 0.00 0.04 0.03 -0.00 0.01 -0.00 55 1 0.03 -0.05 -0.05 0.03 -0.11 -0.02 0.00 0.01 -0.02 56 1 0.04 0.04 -0.08 0.01 0.08 -0.13 0.00 0.01 -0.01 57 1 -0.01 -0.10 0.07 -0.05 -0.11 0.03 -0.00 -0.01 0.00 58 1 -0.06 0.03 0.01 -0.07 0.09 0.02 0.08 0.04 0.00 59 1 0.08 -0.06 -0.06 0.19 -0.15 -0.13 0.15 -0.02 -0.03 60 1 0.17 0.02 -0.02 0.35 -0.00 -0.08 0.20 0.00 -0.05 61 1 -0.10 0.00 0.03 -0.21 0.01 0.06 -0.07 -0.00 -0.00 62 1 0.10 -0.08 0.07 0.16 -0.12 0.10 0.01 -0.06 0.00 63 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 65 1 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.00 0.01 0.02 66 1 -0.00 0.01 -0.02 -0.00 0.02 -0.05 -0.01 -0.01 0.03 67 1 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.01 0.02 -0.02 68 1 -0.03 -0.03 -0.01 -0.04 -0.04 -0.02 0.06 0.05 0.03 69 1 0.04 0.05 0.02 0.08 0.10 0.04 -0.09 -0.11 -0.04 70 1 -0.01 0.01 0.02 -0.01 0.01 0.03 0.01 -0.01 -0.03 71 1 -0.04 0.00 0.01 -0.07 0.01 0.02 0.11 -0.01 -0.03 72 1 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 0.04 0.01 0.02 73 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 74 1 -0.01 0.00 -0.00 -0.02 0.01 -0.01 0.04 -0.01 0.01 75 1 -0.02 -0.01 -0.01 -0.04 -0.03 -0.01 0.02 0.02 0.01 76 1 0.03 0.02 0.01 0.04 0.02 0.02 -0.02 -0.01 -0.01 121 122 123 A A A Frequencies -- 1282.7445 1293.0016 1306.0667 Red. masses -- 1.4907 1.3544 1.4870 Frc consts -- 1.4452 1.3341 1.4945 IR Inten -- 2.7588 0.6441 0.1259 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 2 6 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.01 3 6 0.06 -0.01 0.02 -0.00 0.00 0.00 0.03 0.00 -0.00 4 6 -0.05 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 5 6 0.05 -0.04 -0.10 0.00 -0.02 -0.02 0.02 0.03 -0.05 6 6 -0.02 0.03 0.04 0.01 0.00 0.00 -0.00 -0.00 0.01 7 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.04 -0.04 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 9 6 0.03 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 10 6 0.01 -0.01 -0.03 0.01 -0.02 0.03 -0.03 -0.02 -0.02 11 6 0.01 0.02 0.03 0.01 0.06 -0.01 -0.02 -0.04 0.03 12 6 -0.01 0.01 -0.03 -0.05 -0.01 -0.02 -0.02 0.00 -0.01 13 1 0.02 -0.00 0.02 0.42 -0.04 -0.14 -0.06 0.01 0.01 14 1 -0.01 -0.03 -0.06 -0.15 0.01 0.00 0.26 -0.03 -0.08 15 6 -0.00 -0.02 0.02 0.07 0.01 0.02 -0.00 0.01 -0.04 16 1 -0.06 -0.02 -0.04 -0.32 -0.38 -0.18 -0.07 -0.16 -0.04 17 1 0.11 0.04 0.03 0.06 0.02 0.03 0.10 0.21 0.10 18 6 -0.02 0.03 -0.03 -0.06 0.03 0.06 0.02 -0.03 0.11 19 6 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.02 -0.05 20 1 -0.08 0.03 0.09 0.02 -0.11 -0.14 0.27 0.09 -0.02 21 6 -0.00 0.00 0.00 0.05 0.04 -0.01 -0.04 -0.04 0.02 22 1 -0.09 -0.04 -0.02 -0.09 -0.11 -0.04 0.19 0.17 0.07 23 6 0.01 -0.01 -0.02 -0.03 -0.00 0.02 0.03 -0.00 0.01 24 6 0.01 -0.00 0.02 0.01 -0.02 -0.02 -0.05 0.00 -0.05 25 1 -0.04 0.02 0.04 0.19 0.02 0.03 0.19 0.09 0.06 26 6 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.03 27 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 28 1 -0.01 -0.02 0.01 0.02 0.02 -0.01 -0.01 0.01 -0.00 29 1 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.02 -0.00 30 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.01 31 6 -0.02 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.02 -0.03 32 6 -0.02 0.02 -0.00 0.01 -0.00 0.00 0.03 -0.00 0.02 33 6 -0.02 0.01 -0.02 0.01 -0.00 0.01 0.03 -0.01 0.01 34 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 35 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 36 1 -0.04 0.02 -0.03 0.01 -0.01 0.01 0.03 -0.02 0.02 37 1 0.02 -0.03 0.03 -0.01 0.01 -0.01 -0.02 0.03 -0.03 38 1 -0.02 -0.02 0.01 0.01 0.01 -0.00 0.01 0.02 -0.02 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 40 1 -0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.02 0.00 0.01 41 1 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.02 0.01 42 1 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.02 0.04 43 1 0.07 -0.03 0.06 -0.03 0.01 -0.04 -0.12 0.01 -0.13 44 1 0.10 -0.04 0.00 -0.07 0.03 -0.01 -0.25 0.10 -0.03 45 1 0.14 -0.05 0.01 -0.03 0.01 -0.00 -0.05 0.02 -0.01 46 1 0.13 -0.06 0.02 -0.07 0.03 0.00 -0.20 0.06 0.02 47 1 0.16 -0.07 0.01 -0.04 0.02 -0.01 -0.12 0.05 -0.04 48 1 0.12 -0.04 0.01 -0.04 0.03 -0.03 -0.04 0.05 -0.07 49 1 0.11 -0.04 0.03 -0.03 0.01 0.00 -0.04 0.02 0.01 50 1 0.10 0.03 -0.04 -0.06 -0.08 0.09 0.17 -0.09 0.08 51 1 0.00 0.02 0.02 -0.08 0.01 0.01 0.05 -0.04 -0.05 52 1 -0.08 0.03 0.03 0.20 -0.12 -0.10 -0.18 0.15 0.12 53 1 0.11 0.06 0.02 -0.32 -0.14 -0.06 0.10 -0.00 -0.02 54 6 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.01 -0.00 -0.03 55 1 -0.01 -0.01 0.03 -0.02 0.04 0.04 -0.01 0.09 -0.03 56 1 -0.01 -0.01 0.03 -0.04 -0.02 0.06 0.01 -0.02 0.02 57 1 0.00 0.00 -0.01 0.00 0.06 -0.05 0.02 0.06 -0.01 58 1 -0.14 0.06 0.09 0.03 0.12 0.04 0.23 0.09 0.09 59 1 -0.16 -0.02 0.00 -0.08 -0.19 -0.10 0.23 0.20 0.12 60 1 -0.21 -0.01 0.06 0.11 -0.01 -0.04 0.04 -0.00 -0.01 61 1 0.02 0.01 0.04 -0.09 0.00 0.05 -0.01 0.01 0.01 62 1 0.14 0.05 0.09 0.05 0.03 0.03 0.09 0.02 0.05 63 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 6 -0.01 0.02 0.03 0.00 0.00 0.01 -0.02 -0.00 0.01 65 1 0.02 -0.05 -0.10 0.01 -0.00 -0.03 -0.01 -0.02 -0.01 66 1 0.05 0.01 -0.11 -0.00 0.01 -0.03 0.05 -0.03 0.02 67 1 0.02 -0.07 0.09 -0.01 -0.01 0.01 0.03 -0.03 0.05 68 1 -0.17 -0.19 -0.10 0.02 0.02 0.00 -0.03 -0.08 -0.03 69 1 0.30 0.40 0.14 0.04 0.05 0.02 0.05 0.11 0.02 70 1 -0.09 0.04 0.09 0.03 -0.00 -0.01 -0.11 0.00 0.03 71 1 -0.32 0.03 0.10 0.02 0.00 0.00 -0.09 0.01 0.04 72 1 -0.17 -0.08 -0.07 -0.00 -0.01 -0.01 -0.09 -0.03 -0.02 73 8 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 74 1 -0.08 0.02 -0.03 0.00 -0.00 0.00 0.01 -0.00 0.00 75 1 -0.11 -0.06 -0.02 -0.02 -0.01 -0.00 -0.01 0.01 0.01 76 1 0.06 0.02 0.02 -0.03 -0.03 -0.01 0.01 0.00 -0.00 124 125 126 A A A Frequencies -- 1310.2100 1314.3890 1321.2014 Red. masses -- 1.3230 1.2641 1.2955 Frc consts -- 1.3381 1.2867 1.3324 IR Inten -- 6.6989 24.9315 4.6757 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 -0.03 0.03 -0.01 0.00 -0.00 2 6 0.00 -0.03 0.02 -0.01 0.06 -0.06 0.00 -0.01 0.00 3 6 0.02 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 4 6 -0.02 0.01 0.00 0.03 -0.00 0.02 -0.01 -0.01 0.00 5 6 0.03 0.01 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.01 6 6 -0.04 -0.01 0.00 0.01 0.01 0.03 0.01 0.00 -0.01 7 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 9 6 -0.03 -0.01 0.02 0.02 0.01 0.00 0.01 0.00 -0.00 10 6 -0.01 -0.00 -0.01 -0.01 -0.03 -0.02 -0.01 -0.02 -0.00 11 6 -0.01 -0.03 0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.01 12 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 13 1 -0.16 0.02 0.06 -0.05 0.01 0.03 0.03 -0.00 -0.01 14 1 0.07 -0.02 -0.03 0.00 -0.01 -0.02 0.08 -0.00 -0.01 15 6 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 16 1 0.06 0.08 0.04 0.00 0.02 0.00 -0.02 -0.06 -0.01 17 1 0.03 0.04 0.02 0.03 0.03 0.01 0.02 0.06 0.03 18 6 0.02 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.04 19 6 -0.04 0.05 -0.00 -0.02 0.02 -0.00 0.00 0.01 -0.02 20 1 0.08 0.02 -0.06 0.06 0.07 0.04 0.06 0.05 0.02 21 6 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 22 1 -0.03 -0.05 -0.03 0.04 0.01 0.00 0.08 0.05 0.02 23 6 -0.07 0.05 0.03 -0.03 0.03 0.01 0.01 0.00 0.00 24 6 0.00 0.01 0.03 0.00 0.01 0.02 -0.01 0.00 -0.02 25 1 0.19 -0.12 -0.14 0.08 -0.09 -0.10 -0.03 -0.02 -0.04 26 6 0.02 -0.01 -0.02 0.02 -0.00 -0.01 0.04 -0.01 0.04 27 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 -0.01 -0.03 28 1 0.06 0.05 -0.04 0.04 0.02 -0.02 0.00 -0.09 0.04 29 1 -0.02 -0.03 0.02 -0.01 -0.02 0.01 0.06 0.01 0.06 30 1 0.02 -0.02 -0.04 0.01 -0.01 -0.03 0.01 0.08 0.01 31 6 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.04 0.02 32 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.05 -0.07 -0.04 33 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.03 0.01 34 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.02 -0.02 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 36 1 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 37 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 38 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.03 -0.00 0.01 39 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 0.04 -0.01 41 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.08 0.01 42 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 -0.06 -0.09 43 1 0.03 -0.01 0.03 0.03 -0.01 0.02 0.03 0.10 0.27 44 1 0.05 -0.02 0.00 0.04 -0.02 0.00 0.41 -0.20 0.10 45 1 0.03 -0.01 0.01 0.02 -0.01 0.01 -0.27 0.12 -0.11 46 1 0.05 -0.02 -0.00 0.04 -0.01 -0.00 0.16 0.04 -0.15 47 1 0.03 -0.01 -0.00 0.02 -0.01 0.00 0.07 -0.06 0.19 48 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.35 0.07 0.06 49 1 0.02 -0.01 0.00 0.01 -0.00 0.00 0.28 -0.10 -0.04 50 1 -0.11 -0.14 0.10 -0.07 -0.07 0.05 -0.15 0.26 -0.15 51 1 0.23 -0.17 -0.12 0.10 -0.06 -0.04 -0.02 0.01 0.01 52 1 0.34 -0.28 -0.19 0.17 -0.14 -0.10 0.01 0.01 0.00 53 1 -0.23 -0.15 -0.06 -0.08 -0.07 -0.03 -0.04 -0.03 -0.02 54 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 55 1 0.02 0.00 -0.05 0.00 -0.01 -0.01 -0.00 0.02 -0.00 56 1 0.02 0.02 -0.04 0.00 0.01 -0.02 -0.01 0.00 -0.00 57 1 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.02 58 1 -0.06 0.01 0.05 0.08 0.10 0.09 0.13 0.06 0.04 59 1 0.34 0.10 0.01 0.06 0.11 0.09 0.04 0.05 0.05 60 1 -0.00 0.01 0.03 -0.05 -0.01 0.01 0.03 -0.00 -0.01 61 1 0.17 -0.01 -0.08 -0.05 0.01 0.05 -0.07 0.00 0.03 62 1 -0.05 -0.15 -0.04 0.08 0.06 0.05 0.05 0.06 0.03 63 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 64 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 65 1 -0.00 -0.02 -0.03 -0.00 -0.02 0.02 -0.00 -0.00 0.00 66 1 0.03 -0.01 0.00 -0.00 0.00 0.01 0.02 -0.01 0.02 67 1 0.01 -0.01 0.02 0.00 -0.02 0.02 0.01 -0.01 0.01 68 1 -0.05 -0.04 -0.02 -0.00 -0.06 -0.02 0.02 0.01 0.00 69 1 0.06 0.09 0.03 -0.09 -0.08 -0.04 0.01 0.03 0.00 70 1 0.06 -0.01 -0.02 -0.21 0.03 0.08 -0.03 -0.00 0.00 71 1 -0.19 0.01 0.08 0.19 -0.02 -0.11 -0.01 0.00 0.02 72 1 -0.12 -0.16 -0.07 0.14 0.38 0.17 -0.03 -0.04 -0.02 73 8 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.00 0.00 0.00 74 1 0.13 -0.04 0.04 -0.37 0.11 -0.12 0.04 -0.01 0.01 75 1 0.07 0.14 0.07 -0.23 -0.36 -0.16 0.03 0.05 0.02 76 1 -0.03 -0.07 -0.02 0.16 0.20 0.08 -0.02 -0.01 -0.01 127 128 129 A A A Frequencies -- 1324.5339 1334.4666 1338.3047 Red. masses -- 1.3217 1.4757 1.2939 Frc consts -- 1.3661 1.5483 1.3654 IR Inten -- 2.3310 1.0220 1.4104 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.01 0.05 0.02 0.01 -0.02 -0.00 -0.00 2 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 6 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 4 6 0.01 0.02 0.01 0.01 0.02 0.00 0.00 -0.00 -0.01 5 6 0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.02 6 6 -0.05 -0.00 0.03 -0.06 -0.01 0.02 0.02 0.01 -0.01 7 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.04 0.01 0.00 0.06 0.02 0.01 -0.02 -0.01 0.00 9 6 -0.04 -0.01 0.01 -0.06 -0.03 0.01 0.03 0.01 -0.01 10 6 -0.01 0.02 0.00 0.00 0.07 0.01 0.02 0.00 -0.01 11 6 0.01 0.00 0.01 0.02 0.03 0.01 0.01 0.01 -0.01 12 6 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.01 13 1 -0.08 0.01 0.02 0.19 -0.02 -0.07 -0.01 0.00 0.02 14 1 -0.02 -0.01 -0.01 0.04 0.01 0.00 -0.13 -0.01 0.01 15 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.02 0.01 16 1 0.00 0.02 0.01 -0.06 -0.11 -0.04 0.00 0.05 -0.00 17 1 0.02 -0.01 -0.01 -0.01 0.02 0.01 0.04 -0.01 -0.00 18 6 0.04 0.01 -0.01 -0.03 -0.01 0.04 -0.00 0.03 -0.05 19 6 -0.03 0.02 0.03 0.04 -0.02 -0.02 -0.00 -0.00 0.04 20 1 -0.02 -0.22 -0.23 0.09 0.02 0.02 0.03 -0.01 0.02 21 6 0.05 0.05 0.00 -0.07 -0.04 -0.01 -0.02 -0.03 -0.02 22 1 -0.28 -0.18 -0.08 0.25 0.15 0.07 0.05 0.01 0.00 23 6 0.01 -0.04 0.01 0.00 0.03 -0.01 -0.04 0.03 0.02 24 6 -0.00 -0.01 -0.05 -0.02 0.01 0.03 0.00 0.01 0.02 25 1 0.07 0.30 0.31 0.06 -0.20 -0.22 0.28 0.03 0.02 26 6 -0.03 0.00 0.03 0.02 0.01 -0.00 -0.03 0.02 0.01 27 6 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.01 28 1 -0.05 -0.05 0.03 0.03 0.00 -0.01 -0.01 -0.01 0.01 29 1 0.03 0.05 -0.00 -0.00 -0.02 0.02 0.02 0.02 0.01 30 1 -0.01 0.03 0.04 0.01 0.00 -0.01 -0.01 0.01 0.02 31 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.04 0.00 -0.03 32 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 -0.02 -0.03 0.02 33 6 0.02 0.01 0.00 0.00 0.00 0.00 0.05 0.01 0.00 34 6 0.02 0.00 -0.01 0.01 0.00 -0.00 0.05 -0.00 -0.00 35 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 36 1 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.05 -0.04 0.02 37 1 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.04 0.07 -0.06 38 1 0.01 0.01 -0.01 0.01 0.00 -0.00 0.02 0.05 -0.04 39 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 40 1 0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 -0.01 41 1 0.00 0.02 0.01 -0.00 0.01 0.00 0.01 0.02 0.04 42 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.01 0.02 43 1 -0.08 0.05 0.01 -0.02 0.02 0.03 -0.31 0.12 -0.09 44 1 -0.00 -0.01 0.02 0.03 -0.02 0.01 -0.16 0.04 0.01 45 1 -0.13 0.06 -0.05 -0.04 0.02 -0.02 -0.22 0.10 -0.08 46 1 -0.03 0.04 -0.03 0.01 0.01 -0.02 -0.02 0.04 -0.03 47 1 -0.02 -0.00 0.05 0.01 -0.01 0.02 0.01 -0.03 0.07 48 1 -0.07 0.02 -0.00 -0.07 0.03 -0.01 -0.05 0.03 -0.04 49 1 0.11 -0.04 -0.01 0.08 -0.03 0.01 0.38 -0.14 0.05 50 1 0.14 0.13 -0.10 0.00 -0.06 0.06 0.41 -0.09 0.02 51 1 0.01 -0.08 -0.06 -0.01 0.07 0.04 0.22 -0.15 -0.11 52 1 -0.15 0.15 0.10 0.05 -0.07 -0.04 0.12 -0.12 -0.07 53 1 -0.15 -0.05 -0.01 0.30 0.17 0.06 0.17 0.09 0.05 54 6 -0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 55 1 0.01 0.02 -0.05 -0.01 0.02 0.03 -0.01 -0.02 0.02 56 1 0.04 -0.01 -0.00 -0.04 0.00 0.01 0.01 -0.01 0.03 57 1 0.01 -0.01 0.03 -0.02 0.03 -0.04 0.02 -0.03 0.03 58 1 -0.17 -0.09 -0.03 -0.13 -0.24 -0.18 -0.13 0.02 0.02 59 1 0.22 -0.00 -0.07 -0.03 -0.17 -0.20 -0.20 -0.05 -0.01 60 1 0.00 0.01 0.01 0.01 0.02 0.01 -0.08 -0.00 0.02 61 1 0.24 -0.01 -0.11 0.33 -0.02 -0.17 -0.10 0.01 0.05 62 1 -0.11 -0.21 -0.08 -0.16 -0.25 -0.12 0.03 0.09 0.03 63 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 6 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 65 1 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.01 0.02 -0.00 66 1 -0.00 0.01 -0.02 -0.02 0.01 -0.05 -0.03 0.01 -0.01 67 1 -0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.03 68 1 -0.07 -0.07 -0.04 -0.09 -0.08 -0.04 0.02 0.04 0.02 69 1 -0.02 -0.02 -0.00 0.01 0.00 0.01 0.01 -0.01 0.00 70 1 0.01 0.01 0.01 0.10 0.00 -0.02 0.03 0.00 -0.01 71 1 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 0.06 -0.00 -0.02 72 1 0.00 0.12 0.06 -0.02 0.08 0.05 0.06 -0.03 -0.02 73 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 74 1 -0.15 0.04 -0.05 -0.12 0.03 -0.04 0.04 -0.01 0.01 75 1 -0.13 -0.16 -0.06 -0.15 -0.16 -0.07 0.05 0.05 0.02 76 1 0.06 0.03 0.03 -0.01 -0.06 -0.01 -0.00 0.01 0.00 130 131 132 A A A Frequencies -- 1349.2975 1353.5021 1358.3385 Red. masses -- 1.0984 1.3067 1.3132 Frc consts -- 1.1783 1.4104 1.4275 IR Inten -- 0.1338 0.6537 0.6955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.03 0.01 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.01 0.00 4 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.03 -0.01 5 6 0.00 0.00 -0.00 -0.02 -0.02 0.02 0.02 0.02 -0.02 6 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 -0.02 7 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.03 -0.01 9 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.03 -0.01 11 6 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.04 0.01 0.00 12 6 -0.00 -0.00 0.00 0.03 0.02 -0.03 -0.05 -0.02 0.05 13 1 0.02 -0.00 -0.01 -0.11 0.01 0.06 0.25 -0.02 -0.10 14 1 0.01 0.00 -0.00 -0.17 -0.01 -0.01 0.23 0.02 0.03 15 6 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.02 16 1 0.01 -0.00 0.00 -0.10 -0.07 -0.05 0.20 0.11 0.10 17 1 -0.00 0.00 -0.00 0.15 0.11 0.06 -0.18 -0.15 -0.09 18 6 -0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.00 -0.03 19 6 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.02 0.02 0.05 20 1 0.01 -0.00 -0.01 0.13 -0.09 -0.11 0.14 -0.17 -0.18 21 6 0.00 0.00 -0.00 -0.04 -0.03 -0.02 -0.01 -0.01 -0.02 22 1 0.00 -0.00 -0.00 0.11 0.05 0.02 -0.03 -0.05 -0.02 23 6 -0.00 0.00 0.00 -0.02 0.03 0.03 -0.03 0.02 0.02 24 6 -0.00 0.00 -0.00 -0.02 -0.03 -0.05 0.02 -0.01 -0.01 25 1 0.02 -0.01 -0.02 0.22 0.18 0.19 0.05 0.10 0.11 26 6 0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.02 -0.01 0.01 27 6 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 28 1 -0.01 -0.03 0.01 0.01 0.03 -0.03 -0.01 0.01 -0.01 29 1 0.02 0.04 0.01 0.00 0.06 -0.01 0.01 0.05 -0.01 30 1 0.04 0.06 -0.00 0.03 0.03 -0.01 0.01 0.02 0.01 31 6 0.02 0.05 0.02 0.04 -0.01 0.01 0.01 -0.00 -0.00 32 6 -0.01 0.00 -0.00 0.03 -0.00 -0.02 0.01 -0.00 -0.00 33 6 -0.02 -0.04 -0.03 -0.04 -0.01 0.01 -0.01 -0.00 0.00 34 6 0.00 -0.01 0.03 -0.05 0.01 -0.02 -0.02 0.01 -0.01 35 6 -0.00 -0.00 -0.00 0.02 0.02 -0.01 0.01 0.01 -0.00 36 1 -0.00 -0.00 0.01 -0.04 0.04 -0.02 -0.01 0.01 -0.01 37 1 -0.01 0.00 -0.02 0.04 -0.07 0.07 0.01 -0.03 0.02 38 1 -0.03 0.01 -0.02 -0.00 -0.06 0.06 -0.00 -0.02 0.02 39 6 0.00 0.02 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 40 1 -0.00 -0.05 -0.04 -0.01 0.01 0.03 -0.01 0.01 0.02 41 1 -0.02 -0.05 -0.04 -0.01 0.01 -0.03 0.00 0.01 -0.01 42 1 0.01 0.02 0.02 -0.04 0.00 -0.03 -0.02 0.00 -0.01 43 1 -0.05 -0.05 -0.18 0.35 -0.10 0.18 0.13 -0.04 0.07 44 1 -0.19 0.12 -0.10 0.16 -0.05 0.01 0.04 -0.01 0.00 45 1 0.27 -0.13 0.14 0.10 -0.06 0.04 0.01 -0.01 0.01 46 1 0.51 -0.25 0.06 -0.05 0.02 -0.01 -0.06 0.02 -0.00 47 1 -0.46 0.21 -0.03 -0.14 0.08 -0.03 -0.04 0.02 -0.01 48 1 -0.29 0.06 0.07 -0.18 0.07 -0.01 -0.02 0.00 0.00 49 1 0.23 -0.07 -0.07 -0.21 0.08 -0.04 -0.10 0.04 -0.01 50 1 0.00 0.14 -0.09 -0.11 0.01 0.03 0.05 0.05 -0.05 51 1 0.00 -0.00 -0.00 0.20 -0.15 -0.13 0.16 -0.13 -0.10 52 1 0.02 -0.01 -0.01 0.03 -0.00 0.01 0.07 -0.05 -0.03 53 1 -0.01 -0.00 -0.00 0.21 0.12 0.06 0.12 0.09 0.06 54 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.02 55 1 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.02 -0.01 -0.04 56 1 0.00 0.00 -0.00 0.02 -0.02 0.03 0.02 0.01 -0.03 57 1 0.00 0.01 -0.00 0.03 0.01 0.02 -0.02 -0.01 0.00 58 1 0.02 0.00 -0.00 -0.34 -0.02 0.04 0.43 -0.03 -0.12 59 1 0.00 -0.01 -0.01 -0.13 0.02 0.03 0.01 -0.17 -0.19 60 1 -0.00 0.00 0.00 -0.04 0.00 0.01 -0.17 0.01 0.09 61 1 0.01 -0.00 -0.00 -0.06 0.00 0.03 0.13 0.00 -0.05 62 1 0.00 0.00 0.00 0.00 0.03 0.01 0.15 0.18 0.09 63 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 64 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 65 1 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.04 0.02 66 1 0.00 -0.00 0.00 -0.04 0.02 -0.03 0.02 -0.02 0.02 67 1 0.00 -0.00 0.00 -0.04 0.01 -0.04 0.05 0.00 0.04 68 1 0.00 0.00 -0.00 -0.04 -0.01 -0.00 0.08 0.06 0.03 69 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.08 0.09 0.03 70 1 0.00 -0.00 -0.00 0.09 0.01 -0.01 -0.00 -0.01 -0.01 71 1 0.00 0.00 0.00 0.07 -0.01 -0.03 0.08 0.00 -0.01 72 1 -0.00 0.00 0.00 0.10 -0.02 -0.02 -0.05 0.00 0.00 73 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 74 1 -0.00 0.00 -0.00 0.03 -0.01 0.01 -0.04 0.01 -0.01 75 1 -0.01 -0.01 -0.00 0.04 0.03 0.01 -0.05 -0.06 -0.03 76 1 -0.01 -0.01 -0.00 0.02 0.02 0.01 -0.12 -0.11 -0.06 133 134 135 A A A Frequencies -- 1359.6954 1364.1836 1367.5495 Red. masses -- 1.4614 1.3965 1.3391 Frc consts -- 1.5918 1.5312 1.4756 IR Inten -- 9.1147 0.6094 2.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 -0.05 -0.01 -0.02 -0.01 -0.03 -0.02 -0.01 2 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.00 0.00 3 6 0.06 -0.01 -0.03 0.02 -0.00 -0.01 -0.07 -0.01 0.06 4 6 -0.01 0.00 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.03 5 6 -0.00 -0.03 -0.02 0.01 0.00 -0.01 -0.02 -0.01 -0.00 6 6 0.01 0.06 0.05 -0.01 0.00 0.01 0.03 0.03 0.01 7 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.01 -0.02 -0.01 0.02 0.01 0.00 -0.03 -0.05 -0.03 9 6 -0.00 -0.01 0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.03 10 6 0.00 0.03 0.01 0.00 -0.00 0.02 -0.04 0.03 -0.01 11 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.03 0.01 0.01 12 6 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.01 13 1 0.07 -0.01 -0.05 0.13 -0.00 -0.02 0.02 -0.00 0.01 14 1 0.06 -0.00 -0.00 -0.08 -0.01 0.00 0.04 -0.00 -0.02 15 6 0.01 0.01 -0.00 -0.00 -0.03 -0.01 -0.01 -0.00 -0.01 16 1 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 17 1 -0.06 -0.05 -0.03 0.09 0.08 0.05 0.07 0.08 0.04 18 6 0.00 -0.01 -0.00 -0.04 0.02 0.02 0.01 -0.02 0.03 19 6 -0.00 0.00 0.02 0.02 -0.01 -0.04 0.00 0.01 -0.01 20 1 0.04 -0.11 -0.11 -0.12 0.16 0.18 0.10 -0.02 -0.06 21 6 -0.01 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 -0.01 0.14 0.09 0.04 -0.00 0.00 0.00 23 6 0.01 0.00 -0.01 -0.06 0.03 0.04 0.01 -0.00 -0.00 24 6 -0.01 -0.00 0.00 0.08 0.00 -0.04 -0.00 -0.00 -0.01 25 1 0.06 -0.02 -0.03 -0.26 0.13 0.13 -0.10 -0.02 -0.03 26 6 0.01 0.01 -0.01 -0.04 -0.06 0.05 0.03 -0.02 -0.00 27 6 -0.00 0.00 0.01 0.01 -0.01 -0.04 -0.01 0.01 -0.00 28 1 0.01 0.01 -0.01 -0.04 -0.06 0.03 0.02 -0.03 0.01 29 1 -0.01 -0.01 -0.00 0.06 0.11 0.00 0.01 -0.03 0.02 30 1 0.00 -0.01 -0.01 -0.00 0.06 0.04 -0.01 -0.00 -0.01 31 6 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.01 0.01 0.01 32 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.02 0.01 0.00 33 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.01 34 6 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.03 -0.01 0.02 35 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 36 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 37 1 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.03 38 1 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.04 -0.04 39 6 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 40 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.03 41 1 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.02 0.01 42 1 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.03 -0.00 0.01 43 1 0.03 -0.01 0.03 -0.07 -0.00 -0.11 -0.18 0.03 -0.14 44 1 0.02 -0.01 0.00 -0.04 0.02 -0.01 -0.03 0.00 -0.00 45 1 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 46 1 0.00 0.00 -0.01 -0.03 -0.00 0.03 0.06 -0.03 0.02 47 1 -0.02 0.01 0.00 0.08 -0.03 -0.02 0.12 -0.05 0.00 48 1 -0.05 0.02 -0.01 0.24 -0.12 0.06 0.14 -0.06 0.03 49 1 0.02 -0.01 0.00 -0.19 0.09 -0.03 -0.03 0.01 -0.00 50 1 -0.00 -0.06 0.05 0.03 0.40 -0.34 -0.20 0.09 -0.05 51 1 -0.03 0.03 0.02 0.28 -0.23 -0.16 -0.03 0.02 0.01 52 1 -0.01 0.00 0.00 0.15 -0.09 -0.07 -0.02 0.02 0.01 53 1 0.07 0.06 0.03 0.02 -0.03 -0.02 -0.02 -0.01 -0.01 54 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.00 0.01 55 1 0.01 -0.00 -0.01 -0.01 0.01 0.04 0.02 0.04 -0.05 56 1 0.01 0.00 -0.01 -0.04 -0.01 0.02 -0.00 0.02 -0.05 57 1 -0.01 -0.00 -0.00 -0.01 0.03 -0.04 -0.03 0.04 -0.04 58 1 0.08 -0.00 -0.02 0.05 0.04 0.01 -0.17 -0.10 -0.04 59 1 0.01 -0.15 -0.15 0.01 -0.02 0.00 0.25 -0.02 -0.12 60 1 -0.09 0.00 0.04 0.10 -0.00 -0.04 -0.12 -0.00 0.07 61 1 0.14 -0.01 -0.07 0.02 -0.01 -0.01 0.21 0.01 -0.08 62 1 -0.05 -0.08 -0.04 -0.08 -0.11 -0.05 0.20 0.19 0.11 63 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 65 1 0.01 -0.00 -0.02 0.00 0.00 -0.02 0.01 -0.02 -0.00 66 1 0.00 0.01 -0.03 0.01 -0.00 -0.00 -0.02 0.01 -0.02 67 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.02 68 1 0.15 0.09 0.03 0.04 0.02 0.00 -0.12 -0.07 -0.03 69 1 -0.15 -0.09 -0.05 -0.04 -0.02 -0.01 0.23 0.11 0.09 70 1 -0.35 0.03 0.11 -0.08 0.00 0.02 0.24 0.03 -0.01 71 1 -0.14 0.00 0.05 -0.05 0.00 0.02 0.31 -0.02 -0.12 72 1 0.11 0.03 0.00 -0.01 0.02 0.01 0.41 -0.06 -0.09 73 8 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 74 1 0.13 -0.03 0.04 0.01 -0.00 0.00 0.09 -0.02 0.03 75 1 0.23 0.24 0.13 0.02 0.02 0.01 0.07 0.06 0.03 76 1 0.42 0.44 0.18 0.08 0.07 0.03 0.09 0.10 0.04 136 137 138 A A A Frequencies -- 1372.7326 1377.7525 1385.3259 Red. masses -- 1.3322 1.3057 1.4821 Frc consts -- 1.4791 1.4603 1.6758 IR Inten -- 0.8625 1.0090 1.3024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.01 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 3 6 -0.03 -0.01 0.03 -0.04 -0.02 0.04 0.00 0.02 0.00 4 6 0.00 -0.01 -0.01 0.02 0.02 -0.00 -0.06 -0.07 -0.02 5 6 0.00 0.01 -0.02 0.01 0.02 -0.06 0.04 0.02 0.01 6 6 -0.00 0.01 0.01 -0.03 -0.00 0.03 -0.03 -0.01 0.00 7 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 0.01 -0.01 -0.01 0.04 0.05 0.02 0.02 0.01 -0.00 9 6 -0.02 -0.00 0.01 -0.00 0.01 -0.03 -0.04 0.00 0.00 10 6 -0.01 0.00 0.01 0.04 -0.05 -0.02 0.02 -0.00 0.02 11 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 -0.00 -0.02 12 6 -0.01 0.00 0.01 -0.04 -0.00 0.02 0.01 0.03 0.01 13 1 0.10 -0.00 -0.02 0.15 -0.01 -0.03 0.21 0.01 0.01 14 1 0.00 -0.00 -0.00 0.20 0.01 -0.01 -0.23 -0.03 0.02 15 6 -0.01 -0.03 -0.01 0.00 -0.00 -0.01 -0.07 -0.09 -0.04 16 1 0.06 0.08 0.02 0.11 0.05 0.06 0.24 0.19 0.14 17 1 0.02 0.02 0.02 -0.06 -0.05 -0.03 0.35 0.26 0.15 18 6 -0.01 0.03 -0.01 0.01 -0.00 -0.01 0.04 0.05 0.02 19 6 0.01 -0.02 -0.05 -0.02 0.01 0.03 0.01 -0.01 -0.00 20 1 -0.18 0.22 0.26 0.02 -0.13 -0.12 -0.16 -0.04 0.00 21 6 0.02 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 22 1 -0.03 0.01 0.01 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 23 6 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.00 -0.00 24 6 0.03 0.02 0.03 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 25 1 -0.06 -0.07 -0.08 0.03 0.01 0.02 0.04 0.05 0.06 26 6 -0.07 0.02 0.01 0.01 -0.00 -0.00 0.02 0.03 -0.03 27 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 28 1 -0.06 0.02 0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 29 1 -0.00 0.05 -0.04 -0.00 -0.00 0.00 -0.02 -0.06 0.00 30 1 -0.00 0.02 0.04 0.00 -0.00 -0.01 -0.01 -0.04 -0.01 31 6 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 32 6 0.04 -0.02 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 33 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 34 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 0.01 -0.00 0.01 35 6 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 36 1 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.03 -0.08 0.06 -0.00 0.01 -0.01 -0.01 0.02 -0.01 38 1 0.02 -0.07 0.06 -0.00 0.01 -0.01 -0.01 0.02 -0.02 39 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 40 1 -0.02 0.05 0.06 0.00 -0.01 -0.01 0.01 -0.02 -0.02 41 1 0.01 0.05 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 42 1 -0.05 0.01 -0.01 0.01 -0.00 -0.00 0.02 -0.00 -0.01 43 1 0.29 -0.05 0.26 -0.04 0.00 -0.04 -0.06 0.01 -0.07 44 1 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.05 -0.02 0.01 45 1 -0.03 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 46 1 -0.13 0.06 -0.02 0.02 -0.01 0.00 0.04 -0.01 -0.01 47 1 -0.21 0.09 -0.01 0.03 -0.01 0.00 0.05 -0.02 0.01 48 1 -0.16 0.07 -0.04 0.01 -0.00 0.00 -0.07 0.04 -0.02 49 1 0.08 -0.03 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.00 50 1 0.47 -0.06 -0.02 -0.07 -0.01 0.02 -0.15 -0.15 0.15 51 1 -0.04 0.03 0.03 0.02 -0.01 -0.01 -0.03 0.02 0.01 52 1 0.02 -0.03 -0.02 0.01 -0.01 -0.01 -0.04 0.02 0.02 53 1 -0.17 -0.12 -0.07 0.06 0.05 0.04 0.04 0.03 0.01 54 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 55 1 -0.01 -0.00 0.04 -0.01 -0.01 0.01 -0.01 0.06 -0.01 56 1 -0.02 -0.01 0.04 0.02 0.00 -0.01 0.03 -0.03 0.02 57 1 0.00 0.00 -0.00 0.03 -0.01 0.03 0.04 0.06 0.02 58 1 0.06 -0.01 -0.02 0.22 0.03 -0.00 0.11 0.10 0.03 59 1 0.15 0.01 -0.02 -0.29 0.16 0.24 -0.05 -0.06 -0.01 60 1 0.05 -0.00 -0.01 0.14 -0.01 -0.10 0.16 0.00 -0.06 61 1 0.10 -0.00 -0.04 -0.27 0.00 0.11 0.08 -0.01 -0.01 62 1 0.02 -0.02 0.00 -0.24 -0.28 -0.14 -0.03 -0.08 -0.03 63 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 64 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 65 1 0.00 -0.02 -0.01 -0.01 -0.03 0.00 0.01 0.06 -0.08 66 1 0.01 -0.00 -0.00 0.05 -0.02 -0.01 0.01 -0.01 -0.03 67 1 -0.00 -0.00 0.00 0.03 -0.00 0.04 0.00 0.06 -0.03 68 1 -0.07 -0.06 -0.03 -0.25 -0.24 -0.10 0.29 0.24 0.10 69 1 0.13 0.08 0.05 0.12 0.08 0.05 0.18 0.18 0.08 70 1 0.11 0.02 0.00 0.19 0.03 0.00 -0.14 -0.01 0.03 71 1 0.15 -0.01 -0.06 0.09 -0.02 -0.08 0.18 0.00 -0.01 72 1 0.23 -0.03 -0.04 0.29 -0.05 -0.07 0.05 0.01 -0.02 73 8 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 74 1 0.05 -0.01 0.02 0.06 -0.02 0.02 -0.02 0.00 -0.01 75 1 0.03 0.03 0.01 0.02 0.04 0.03 -0.03 -0.04 -0.02 76 1 0.08 0.07 0.03 0.12 0.11 0.05 0.01 -0.00 0.00 139 140 141 A A A Frequencies -- 1388.6602 1391.7342 1394.6183 Red. masses -- 1.3277 1.3337 1.3445 Frc consts -- 1.5084 1.5220 1.5407 IR Inten -- 3.5869 4.7346 0.9975 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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.01 3 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.01 4 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.07 0.08 0.03 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.04 -0.01 -0.01 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.01 -0.01 7 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.01 9 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 10 6 0.00 -0.01 -0.00 -0.00 0.02 0.00 -0.02 -0.01 -0.01 11 6 0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.01 0.03 0.01 12 6 -0.00 0.01 -0.00 0.02 -0.02 0.01 -0.00 0.02 0.01 13 1 0.03 0.00 0.01 -0.07 -0.00 -0.04 0.33 -0.02 -0.04 14 1 0.00 -0.00 -0.01 -0.11 0.02 0.05 -0.21 0.01 0.04 15 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.05 -0.07 -0.03 16 1 0.03 0.00 0.02 -0.06 -0.01 -0.04 0.19 0.12 0.11 17 1 0.07 0.06 0.03 -0.16 -0.16 -0.08 0.28 0.19 0.11 18 6 0.00 -0.02 0.02 -0.01 0.06 -0.04 0.02 0.02 0.02 19 6 -0.00 0.01 0.02 0.01 -0.03 -0.04 0.01 0.01 0.01 20 1 0.03 -0.10 -0.11 -0.09 0.28 0.31 -0.08 -0.07 -0.05 21 6 -0.00 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.00 -0.01 22 1 -0.01 -0.02 -0.01 0.07 0.09 0.03 -0.01 -0.03 -0.01 23 6 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.01 -0.05 -0.05 -0.00 -0.00 0.00 25 1 -0.07 -0.04 -0.05 0.11 0.27 0.32 -0.03 -0.02 -0.01 26 6 0.02 -0.02 -0.00 0.02 0.04 -0.03 0.00 0.01 -0.01 27 6 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 28 1 0.01 -0.02 0.01 0.01 0.04 -0.01 -0.00 -0.00 0.01 29 1 0.01 -0.01 0.01 -0.03 -0.04 -0.01 -0.01 -0.02 0.00 30 1 0.00 -0.00 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 31 6 -0.02 0.02 0.00 0.03 -0.02 0.01 0.00 -0.00 0.00 32 6 0.01 0.02 0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 33 6 0.00 0.02 0.01 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 34 6 0.03 -0.06 -0.13 0.04 -0.03 -0.02 -0.00 0.00 0.00 35 6 -0.01 0.03 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 36 1 0.09 -0.04 -0.08 0.03 -0.02 -0.03 -0.00 0.00 0.00 37 1 -0.03 -0.12 -0.01 -0.02 -0.01 -0.03 0.00 0.00 -0.00 38 1 0.09 -0.05 0.07 0.02 0.02 -0.01 -0.00 0.00 -0.00 39 6 -0.02 -0.04 0.02 -0.01 -0.00 0.01 0.00 0.00 0.00 40 1 0.03 0.16 0.10 0.03 0.02 -0.01 0.00 -0.00 -0.00 41 1 0.04 0.15 0.11 -0.00 0.02 0.02 -0.00 -0.00 -0.00 42 1 -0.01 -0.03 0.03 0.04 -0.03 -0.01 0.00 0.00 -0.00 43 1 -0.21 0.24 0.63 -0.22 0.12 0.12 0.00 -0.00 -0.01 44 1 -0.36 0.15 -0.03 -0.02 0.00 0.01 0.01 -0.00 0.00 45 1 0.24 -0.10 -0.03 0.15 -0.06 -0.01 -0.01 0.00 0.00 46 1 0.06 -0.05 0.05 0.10 -0.05 0.01 0.00 0.00 -0.00 47 1 -0.04 0.03 -0.05 0.08 -0.03 0.01 0.00 -0.00 0.00 48 1 0.15 -0.07 0.04 -0.12 0.08 -0.03 -0.02 0.01 -0.01 49 1 0.02 -0.00 0.00 -0.04 0.00 -0.01 0.02 -0.01 0.00 50 1 -0.10 0.08 -0.06 -0.22 -0.18 0.20 -0.01 -0.05 0.04 51 1 -0.01 0.01 0.00 0.10 -0.09 -0.06 -0.02 0.02 0.01 52 1 0.00 -0.01 -0.00 -0.01 0.06 0.03 -0.00 -0.01 -0.00 53 1 0.04 0.04 0.02 -0.06 -0.06 -0.03 0.02 0.02 0.01 54 6 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.01 0.00 55 1 0.02 0.03 -0.04 -0.04 -0.09 0.10 0.01 0.06 -0.04 56 1 -0.00 0.02 -0.05 0.01 -0.05 0.16 0.01 -0.00 -0.03 57 1 -0.01 0.03 -0.02 0.04 -0.10 0.06 -0.00 0.07 -0.02 58 1 -0.04 0.03 0.03 0.23 -0.11 -0.13 0.15 -0.10 -0.13 59 1 -0.03 0.01 0.02 0.07 -0.03 -0.06 0.08 0.02 0.00 60 1 0.02 -0.00 -0.01 -0.04 -0.00 0.02 -0.02 -0.02 0.01 61 1 -0.02 0.00 0.02 0.06 -0.00 -0.05 0.00 0.01 -0.01 62 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.11 0.14 0.07 63 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 64 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 65 1 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.07 0.05 66 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.06 67 1 -0.00 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.08 0.03 68 1 0.04 0.03 0.01 -0.10 -0.09 -0.04 -0.31 -0.28 -0.13 69 1 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.28 -0.26 -0.11 70 1 -0.02 -0.00 0.00 0.05 0.01 -0.00 0.16 -0.01 -0.05 71 1 0.01 0.00 0.00 -0.02 -0.00 -0.01 -0.25 0.00 0.03 72 1 -0.02 0.00 0.00 0.05 -0.01 -0.01 -0.17 0.04 0.07 73 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 74 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.02 -0.01 0.01 75 1 -0.00 -0.01 -0.00 0.01 0.02 0.01 0.04 0.04 0.02 76 1 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.01 -0.00 -0.00 142 143 144 A A A Frequencies -- 1402.9934 1405.6903 1407.0307 Red. masses -- 1.3794 1.4246 1.3714 Frc consts -- 1.5998 1.6586 1.5996 IR Inten -- 0.7875 1.9154 0.1468 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 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 3 6 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.01 4 6 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.03 0.02 0.00 5 6 -0.02 -0.01 0.02 -0.00 -0.02 0.01 -0.01 0.01 -0.00 6 6 0.01 0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 7 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.00 0.01 9 6 -0.07 0.02 0.03 -0.09 0.03 0.04 0.01 -0.01 -0.01 10 6 0.03 -0.02 0.00 0.04 -0.04 -0.04 0.01 0.04 0.06 11 6 0.05 -0.03 -0.01 0.00 0.03 0.04 0.02 -0.07 -0.06 12 6 -0.07 0.02 0.01 -0.01 -0.01 0.00 -0.04 0.03 0.01 13 1 0.12 0.00 0.00 0.03 -0.01 -0.00 0.00 0.02 0.00 14 1 0.42 -0.05 -0.12 0.07 0.02 0.01 0.24 -0.07 -0.10 15 6 0.01 -0.00 -0.02 0.02 0.01 0.00 -0.00 -0.01 -0.01 16 1 0.08 0.06 0.02 -0.01 -0.02 -0.01 0.09 0.09 0.03 17 1 -0.10 -0.02 -0.01 -0.08 -0.08 -0.04 -0.05 0.00 0.01 18 6 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.01 0.03 -0.00 19 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.01 -0.03 -0.02 20 1 -0.10 -0.03 -0.01 -0.16 -0.03 -0.00 0.05 0.11 0.12 21 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 22 1 -0.00 -0.02 -0.00 0.02 0.01 0.00 0.01 0.02 0.01 23 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.01 24 6 0.02 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 25 1 -0.09 0.01 0.02 0.01 0.08 0.10 0.02 0.10 0.12 26 6 -0.04 0.02 -0.00 0.04 0.00 -0.02 0.04 0.01 -0.01 27 6 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.00 0.02 0.00 28 1 -0.04 0.05 -0.03 0.03 -0.05 0.04 0.02 -0.05 0.04 29 1 -0.01 0.04 -0.03 -0.00 -0.08 0.03 -0.00 -0.09 0.03 30 1 0.01 0.01 0.02 -0.03 -0.05 -0.02 -0.04 -0.06 -0.01 31 6 0.06 -0.03 0.01 -0.05 0.03 -0.00 -0.04 0.02 0.00 32 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.01 33 6 -0.04 0.03 -0.00 0.05 -0.04 0.00 0.04 -0.03 0.00 34 6 0.04 -0.02 0.01 -0.05 0.02 -0.01 -0.04 0.02 -0.01 35 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 36 1 0.02 -0.02 -0.02 -0.02 0.02 0.02 -0.02 0.02 0.01 37 1 -0.02 0.02 -0.03 0.02 -0.02 0.02 0.01 -0.01 0.02 38 1 0.01 0.03 -0.02 -0.01 -0.03 0.03 -0.01 -0.02 0.02 39 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 40 1 0.04 -0.03 -0.05 -0.04 0.03 0.06 -0.03 0.03 0.05 41 1 -0.02 -0.03 -0.01 0.02 0.04 0.00 0.02 0.03 0.00 42 1 0.06 -0.03 -0.04 -0.07 0.04 0.04 -0.05 0.03 0.04 43 1 -0.22 0.08 0.00 0.24 -0.09 0.00 0.18 -0.07 0.00 44 1 0.13 -0.06 0.03 -0.17 0.07 -0.04 -0.14 0.06 -0.03 45 1 0.18 -0.07 -0.01 -0.22 0.08 0.01 -0.17 0.06 0.01 46 1 0.02 -0.01 -0.00 0.03 -0.01 0.00 0.04 -0.01 0.01 47 1 0.09 -0.03 0.01 -0.07 0.02 -0.00 -0.05 0.01 0.00 48 1 -0.22 0.11 -0.05 0.17 -0.08 0.04 0.13 -0.06 0.03 49 1 -0.19 0.06 -0.01 0.25 -0.09 0.02 0.19 -0.07 0.01 50 1 0.15 -0.10 0.06 -0.21 -0.00 0.03 -0.22 -0.02 0.05 51 1 0.03 -0.02 -0.01 0.05 -0.04 -0.03 0.02 -0.02 -0.01 52 1 0.03 -0.02 -0.01 0.01 0.00 0.00 -0.03 0.04 0.02 53 1 0.02 0.02 0.00 0.04 0.03 0.01 -0.01 -0.01 -0.00 54 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 55 1 -0.02 0.00 0.04 -0.02 -0.05 0.06 -0.00 0.01 0.00 56 1 -0.02 0.00 -0.00 -0.00 -0.02 0.06 -0.00 -0.01 0.02 57 1 0.02 -0.01 0.02 0.03 -0.05 0.04 0.01 -0.00 0.01 58 1 -0.33 0.16 0.21 -0.05 -0.22 -0.14 -0.09 0.46 0.37 59 1 -0.11 0.04 0.09 -0.09 0.25 0.24 -0.07 -0.31 -0.23 60 1 0.31 -0.00 -0.10 0.37 -0.04 -0.14 -0.03 0.05 0.05 61 1 0.21 -0.01 0.00 0.24 0.01 -0.05 0.04 -0.03 0.02 62 1 0.18 0.11 0.09 0.23 0.12 0.12 -0.05 -0.01 -0.03 63 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 65 1 -0.02 -0.02 0.07 -0.01 -0.03 0.02 -0.01 0.02 0.04 66 1 -0.01 0.00 0.02 0.02 -0.00 0.01 -0.02 0.00 0.01 67 1 0.01 -0.02 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 68 1 0.00 0.01 0.01 0.06 0.07 0.03 -0.13 -0.12 -0.05 69 1 -0.06 -0.06 -0.03 -0.00 0.00 -0.00 -0.04 -0.05 -0.02 70 1 0.02 -0.01 -0.02 -0.03 -0.01 -0.00 0.09 -0.00 -0.02 71 1 -0.04 0.00 0.02 -0.01 0.00 0.01 -0.03 -0.00 -0.00 72 1 -0.09 0.05 0.05 -0.03 0.02 0.02 -0.02 0.03 0.03 73 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 74 1 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.00 0.01 75 1 0.02 0.01 0.00 0.02 0.01 0.01 0.00 -0.00 -0.00 76 1 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.00 -0.00 145 146 147 A A A Frequencies -- 1412.3764 1416.5826 1422.3896 Red. masses -- 1.3728 1.4418 1.4525 Frc consts -- 1.6134 1.7046 1.7315 IR Inten -- 1.2836 1.4114 3.2791 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 -0.02 -0.00 0.00 2 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.03 -0.03 -0.02 3 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 4 6 0.02 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 5 6 0.00 0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 9 6 -0.07 -0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 0.01 10 6 0.03 0.00 0.04 0.04 0.02 -0.01 0.03 0.01 -0.01 11 6 -0.07 -0.04 -0.03 -0.01 -0.00 0.00 -0.02 0.00 0.00 12 6 0.08 -0.00 -0.02 0.00 0.00 0.01 0.02 -0.00 -0.00 13 1 -0.35 0.03 0.05 0.01 0.01 -0.01 -0.05 0.01 0.00 14 1 -0.28 -0.00 0.05 -0.01 -0.02 -0.00 -0.07 -0.00 0.01 15 6 0.01 0.03 0.02 -0.01 -0.02 -0.00 -0.01 -0.00 0.00 16 1 -0.15 -0.12 -0.06 0.07 0.08 0.03 0.01 0.01 0.01 17 1 0.03 -0.00 -0.01 0.01 -0.01 -0.00 0.03 0.01 0.00 18 6 -0.02 -0.03 0.01 0.02 0.03 -0.02 0.01 0.00 -0.00 19 6 0.04 0.03 0.02 -0.05 -0.03 -0.01 -0.04 -0.02 -0.00 20 1 -0.25 -0.22 -0.18 0.18 0.15 0.15 0.19 0.07 0.05 21 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.02 0.01 0.01 22 1 0.03 -0.03 -0.00 -0.07 -0.01 -0.01 -0.05 -0.01 -0.01 23 6 -0.00 0.00 -0.00 0.02 -0.01 -0.02 0.01 -0.00 -0.01 24 6 0.00 0.01 0.01 -0.06 0.01 0.02 -0.02 0.01 0.02 25 1 -0.02 -0.07 -0.08 0.47 -0.06 -0.09 0.21 -0.07 -0.09 26 6 -0.01 -0.01 0.01 0.03 -0.06 0.03 -0.02 -0.03 0.02 27 6 -0.00 -0.01 -0.00 -0.02 -0.03 0.00 -0.01 -0.03 0.00 28 1 -0.00 0.01 -0.01 0.07 0.07 -0.11 0.02 0.11 -0.12 29 1 0.00 0.03 -0.01 0.02 0.17 0.00 0.03 0.17 -0.01 30 1 0.01 0.02 0.00 0.13 0.15 -0.06 0.09 0.14 0.01 31 6 0.00 -0.00 -0.00 -0.05 0.03 -0.01 0.06 -0.02 0.01 32 6 0.01 -0.00 -0.00 0.07 -0.02 0.01 -0.09 0.05 -0.01 33 6 -0.01 0.01 -0.00 -0.06 0.03 -0.00 0.08 -0.03 0.00 34 6 0.01 -0.00 0.00 0.03 -0.01 0.02 -0.03 0.01 -0.02 35 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.01 0.02 36 1 0.00 -0.00 -0.00 0.05 -0.01 0.03 -0.09 0.01 -0.06 37 1 -0.00 0.00 -0.00 0.01 -0.01 0.05 -0.02 0.02 -0.10 38 1 0.00 0.00 -0.00 0.04 -0.02 0.00 -0.07 0.05 -0.02 39 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 40 1 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 0.01 0.02 41 1 -0.00 -0.01 -0.00 0.00 -0.03 0.03 0.00 0.05 -0.03 42 1 0.01 -0.01 -0.01 0.05 -0.02 -0.00 -0.06 0.02 0.01 43 1 -0.03 0.01 -0.00 -0.11 0.03 -0.03 0.10 -0.02 0.06 44 1 0.04 -0.01 0.01 0.20 -0.07 0.03 -0.27 0.10 -0.04 45 1 0.04 -0.01 -0.00 0.19 -0.08 0.01 -0.22 0.09 -0.02 46 1 -0.03 0.01 -0.00 -0.24 0.11 -0.01 0.29 -0.13 0.04 47 1 -0.00 0.00 -0.00 -0.16 0.08 -0.03 0.32 -0.15 0.02 48 1 -0.01 0.00 -0.00 0.24 -0.11 0.04 -0.13 0.06 -0.02 49 1 -0.03 0.01 0.00 0.02 0.00 -0.00 -0.30 0.11 -0.03 50 1 0.07 0.02 -0.03 -0.07 0.20 -0.17 0.07 0.09 -0.09 51 1 -0.01 0.02 0.01 -0.09 0.08 0.06 -0.06 0.06 0.04 52 1 0.02 -0.02 -0.01 -0.06 0.03 0.02 -0.02 0.00 0.00 53 1 0.12 0.09 0.03 -0.09 -0.06 -0.02 -0.06 -0.04 -0.01 54 6 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.01 55 1 -0.02 -0.04 0.04 -0.04 -0.07 0.07 -0.03 -0.05 0.04 56 1 -0.01 -0.00 0.03 0.07 -0.04 0.10 0.04 -0.02 0.05 57 1 0.01 -0.04 0.01 0.07 -0.05 0.09 0.05 -0.03 0.06 58 1 0.36 0.30 0.17 0.02 -0.01 -0.02 0.06 -0.02 -0.03 59 1 -0.05 -0.16 -0.09 -0.18 -0.03 -0.00 -0.13 -0.02 -0.00 60 1 0.24 0.02 -0.05 0.11 0.00 -0.03 0.05 0.00 -0.02 61 1 0.26 -0.02 -0.03 0.13 -0.00 -0.03 0.07 -0.00 -0.02 62 1 0.13 0.07 0.06 0.06 0.04 0.03 0.02 0.01 0.01 63 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 64 6 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 65 1 -0.01 -0.04 0.01 0.01 0.03 -0.02 0.02 0.05 -0.06 66 1 0.05 -0.02 0.05 -0.02 0.01 -0.04 -0.02 0.01 -0.07 67 1 0.02 -0.03 0.04 -0.01 0.03 -0.02 -0.02 0.05 -0.03 68 1 -0.14 -0.13 -0.05 -0.03 -0.01 -0.00 -0.04 0.00 0.01 69 1 0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.04 0.06 0.00 70 1 0.05 0.00 0.00 0.05 -0.00 -0.02 0.13 -0.01 -0.05 71 1 -0.01 -0.00 -0.03 -0.01 0.00 0.01 0.02 0.00 0.03 72 1 0.12 -0.04 -0.04 -0.06 0.05 0.05 -0.18 0.13 0.12 73 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 74 1 0.01 -0.00 0.00 0.02 -0.01 0.01 0.05 -0.01 0.02 75 1 -0.00 0.01 0.01 0.02 0.00 -0.00 0.03 -0.00 -0.01 76 1 -0.03 -0.02 -0.02 0.02 0.02 0.01 0.07 0.06 0.05 148 149 150 A A A Frequencies -- 1423.8324 1430.0657 1432.2054 Red. masses -- 1.4208 1.2702 1.3465 Frc consts -- 1.6970 1.5305 1.6272 IR Inten -- 16.0503 4.8162 4.1819 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.09 0.08 0.07 0.00 -0.00 -0.00 -0.01 0.01 0.01 3 6 0.08 -0.04 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.00 4 6 -0.00 0.02 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 7 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 9 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.04 0.00 0.01 10 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.08 0.03 -0.02 11 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 12 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.03 -0.00 -0.01 13 1 0.08 0.00 -0.02 0.01 0.00 -0.00 -0.07 -0.00 0.04 14 1 0.03 -0.02 -0.02 0.01 -0.00 -0.00 -0.10 0.02 0.03 15 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 16 1 0.05 0.05 0.02 0.00 0.00 -0.00 -0.02 -0.02 0.00 17 1 0.02 0.01 0.01 -0.00 0.00 0.00 0.05 0.03 0.01 18 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.02 19 6 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.09 -0.03 -0.00 20 1 0.04 0.04 0.05 -0.04 -0.02 -0.01 0.52 0.16 0.08 21 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.03 0.00 0.02 22 1 -0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.07 -0.01 -0.01 23 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 24 6 -0.02 0.00 0.01 -0.00 0.00 0.00 0.03 0.00 -0.01 25 1 0.17 -0.03 -0.03 0.02 -0.01 -0.01 -0.23 0.01 0.02 26 6 -0.00 -0.02 0.01 -0.00 0.00 0.00 -0.02 0.02 -0.01 27 6 -0.01 -0.02 0.00 -0.00 -0.01 0.00 0.02 0.05 -0.02 28 1 0.02 0.06 -0.07 0.01 0.05 -0.05 -0.08 -0.15 0.18 29 1 0.01 0.10 -0.00 0.00 0.06 -0.01 -0.01 -0.24 0.02 30 1 0.06 0.08 -0.01 0.04 0.05 -0.00 -0.17 -0.18 0.05 31 6 0.02 -0.01 0.00 0.02 -0.01 0.01 0.01 -0.01 -0.00 32 6 -0.03 0.02 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 33 6 0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 34 6 -0.01 0.00 -0.01 0.01 0.01 0.04 0.01 -0.00 0.01 35 6 0.01 -0.00 0.01 -0.06 0.03 -0.08 -0.01 0.01 -0.01 36 1 -0.03 0.00 -0.02 0.30 -0.00 0.29 0.05 -0.00 0.04 37 1 -0.01 0.01 -0.03 0.10 -0.11 0.36 0.01 -0.02 0.06 38 1 -0.02 0.02 -0.01 0.24 -0.27 0.14 0.04 -0.04 0.02 39 6 0.00 -0.00 0.00 -0.00 -0.05 -0.09 -0.00 -0.00 -0.01 40 1 -0.00 0.01 0.01 -0.09 0.29 0.19 -0.00 0.02 0.01 41 1 0.00 0.02 -0.01 0.15 0.19 0.28 0.01 0.01 0.02 42 1 -0.02 0.01 0.01 -0.05 0.09 0.39 0.00 0.00 0.03 43 1 0.03 -0.01 0.02 -0.03 -0.02 -0.13 -0.02 0.00 -0.02 44 1 -0.09 0.03 -0.01 0.04 -0.03 -0.00 0.03 -0.01 0.00 45 1 -0.07 0.03 -0.01 -0.03 0.02 0.03 0.03 -0.01 0.00 46 1 0.08 -0.04 0.01 0.10 -0.05 0.01 0.00 -0.01 -0.00 47 1 0.11 -0.05 0.00 0.07 -0.03 0.02 -0.03 0.01 0.01 48 1 -0.02 0.01 -0.00 -0.07 0.03 -0.01 -0.08 0.02 -0.00 49 1 -0.11 0.04 -0.01 -0.06 0.01 -0.02 -0.00 0.01 0.01 50 1 -0.00 0.06 -0.05 0.02 -0.00 0.00 0.07 -0.05 0.03 51 1 -0.04 0.03 0.02 -0.01 0.01 0.00 0.05 -0.03 -0.02 52 1 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 1 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.09 -0.07 -0.03 54 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.03 55 1 -0.02 -0.03 0.03 -0.01 -0.01 0.02 0.07 0.13 -0.14 56 1 0.03 -0.02 0.03 0.01 -0.01 0.02 -0.03 0.05 -0.18 57 1 0.03 -0.01 0.04 0.01 -0.01 0.01 -0.07 0.12 -0.10 58 1 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.08 -0.04 -0.05 59 1 -0.05 -0.01 -0.01 0.03 0.00 -0.00 -0.36 -0.03 0.01 60 1 0.03 -0.00 -0.01 -0.01 -0.00 0.00 0.12 0.00 -0.04 61 1 0.04 0.00 -0.01 -0.02 0.00 0.00 0.15 -0.00 -0.04 62 1 0.04 0.04 0.02 -0.01 -0.00 -0.00 0.06 0.04 0.03 63 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 6 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.02 65 1 -0.02 -0.05 0.07 -0.00 -0.01 0.01 0.03 0.07 -0.09 66 1 0.02 -0.01 0.10 0.00 -0.00 0.01 -0.04 0.02 -0.11 67 1 0.02 -0.07 0.04 0.00 -0.01 0.00 -0.03 0.09 -0.06 68 1 0.04 -0.05 -0.05 0.00 0.00 0.00 -0.04 -0.03 -0.01 69 1 -0.14 -0.17 -0.03 0.00 0.00 0.00 -0.04 -0.03 -0.02 70 1 -0.33 0.04 0.15 0.00 -0.00 -0.00 -0.03 0.02 0.02 71 1 -0.10 -0.01 -0.06 0.00 0.00 0.00 -0.03 -0.01 0.00 72 1 0.49 -0.35 -0.33 -0.01 0.01 0.00 0.06 -0.05 -0.04 73 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 74 1 -0.12 0.04 -0.04 0.00 -0.00 0.00 -0.02 0.01 -0.01 75 1 -0.07 0.02 0.04 -0.00 -0.00 -0.00 0.01 0.01 0.00 76 1 -0.18 -0.17 -0.12 0.00 0.00 0.00 -0.02 -0.03 -0.01 151 152 153 A A A Frequencies -- 1444.8853 1448.9358 1449.4239 Red. masses -- 1.2448 1.2421 1.2647 Frc consts -- 1.5311 1.5364 1.5654 IR Inten -- 16.0504 5.2961 5.5381 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 0.01 2 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.05 -0.03 3 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 7 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 12 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 13 1 0.03 0.02 -0.05 0.01 0.00 -0.01 -0.01 -0.01 0.02 14 1 0.02 -0.04 -0.03 0.02 -0.01 -0.01 -0.05 0.02 0.02 15 6 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 0.06 -0.01 0.05 0.01 -0.01 0.01 -0.02 0.02 -0.02 17 1 0.09 0.03 -0.00 0.02 0.01 0.00 -0.02 -0.02 -0.00 18 6 0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.02 -0.02 19 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 20 1 0.05 -0.05 -0.07 0.02 -0.01 -0.02 -0.03 0.04 0.05 21 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.04 0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 24 6 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.03 0.01 0.01 25 1 0.04 -0.07 -0.09 -0.10 0.00 0.01 0.26 -0.02 -0.04 26 6 -0.01 -0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.03 0.02 27 6 0.03 0.07 -0.03 -0.00 -0.01 0.00 0.02 0.05 -0.03 28 1 -0.08 -0.22 0.24 -0.00 0.02 -0.01 -0.04 -0.16 0.17 29 1 -0.01 -0.31 0.03 -0.01 0.02 -0.01 0.00 -0.21 0.03 30 1 -0.21 -0.22 0.05 0.02 0.01 -0.01 -0.15 -0.14 0.03 31 6 0.02 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 32 6 -0.00 0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.00 33 6 -0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.00 34 6 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 35 6 -0.01 0.00 -0.01 0.06 -0.04 0.06 0.02 -0.01 0.02 36 1 0.04 -0.00 0.03 -0.31 0.02 -0.22 -0.09 0.00 -0.06 37 1 0.01 -0.02 0.04 -0.07 0.17 -0.32 -0.02 0.05 -0.09 38 1 0.03 -0.03 0.02 -0.22 0.25 -0.15 -0.06 0.07 -0.04 39 6 -0.00 0.00 0.01 0.00 -0.06 -0.08 -0.00 -0.02 -0.02 40 1 0.01 -0.02 -0.02 -0.08 0.30 0.19 -0.02 0.10 0.06 41 1 -0.01 -0.02 -0.02 0.15 0.24 0.26 0.05 0.08 0.08 42 1 0.01 -0.01 -0.03 -0.09 0.09 0.38 -0.03 0.03 0.12 43 1 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.01 44 1 -0.00 0.01 -0.01 0.11 -0.09 0.04 0.03 -0.02 0.01 45 1 0.01 -0.01 -0.01 0.08 -0.02 0.07 0.04 -0.01 0.02 46 1 0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 -0.02 0.01 47 1 0.01 0.00 -0.00 -0.06 0.03 0.00 0.01 0.00 0.00 48 1 -0.04 -0.03 0.03 -0.01 0.01 -0.00 -0.04 -0.01 0.02 49 1 -0.09 0.05 0.02 0.04 -0.02 -0.00 -0.12 0.06 0.01 50 1 0.05 0.06 -0.07 0.00 -0.02 0.02 0.03 0.07 -0.07 51 1 0.02 0.00 0.02 0.01 -0.01 -0.00 -0.02 0.01 -0.00 52 1 0.02 0.00 -0.02 0.01 0.00 -0.00 -0.02 -0.01 0.01 53 1 -0.02 0.01 0.03 -0.00 0.00 0.01 0.00 -0.01 -0.01 54 6 -0.00 0.07 -0.08 -0.00 0.01 -0.01 0.00 -0.02 0.02 55 1 -0.14 -0.27 0.26 -0.02 -0.04 0.04 0.04 0.08 -0.07 56 1 0.00 -0.10 0.44 0.00 -0.01 0.06 -0.02 0.02 -0.09 57 1 0.14 -0.38 0.22 0.02 -0.05 0.03 -0.04 0.07 -0.05 58 1 -0.02 -0.00 0.00 0.01 0.01 0.00 -0.04 -0.02 -0.02 59 1 0.07 -0.00 -0.02 0.02 0.01 0.00 -0.05 -0.03 -0.02 60 1 -0.05 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 61 1 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 62 1 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 63 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 64 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.02 0.05 -0.08 65 1 0.02 0.03 -0.05 0.03 0.06 -0.10 -0.11 -0.21 0.34 66 1 -0.03 0.01 -0.04 -0.04 0.02 -0.11 0.13 -0.06 0.36 67 1 -0.03 0.03 -0.03 -0.05 0.08 -0.07 0.18 -0.28 0.23 68 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.07 0.04 0.00 69 1 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.08 0.04 0.04 70 1 -0.00 0.01 0.00 0.00 0.02 0.01 -0.00 -0.06 -0.03 71 1 0.01 -0.00 0.00 0.02 -0.01 0.00 -0.05 0.03 -0.01 72 1 -0.02 -0.02 -0.02 -0.03 -0.04 -0.04 0.10 0.15 0.12 73 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 74 1 -0.02 0.01 -0.01 -0.04 0.01 -0.01 0.14 -0.04 0.04 75 1 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.08 -0.01 0.03 76 1 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.03 0.08 -0.04 154 155 156 A A A Frequencies -- 1453.5590 1458.7553 1507.0093 Red. masses -- 1.3253 1.4329 1.0799 Frc consts -- 1.6498 1.7965 1.4450 IR Inten -- 2.1462 2.3506 5.4038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.03 0.05 0.04 -0.05 0.05 0.00 2 6 0.02 0.05 0.03 -0.08 -0.12 -0.05 -0.01 0.01 0.00 3 6 -0.02 -0.01 -0.01 0.06 0.02 0.00 0.01 0.01 0.03 4 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 5 6 -0.00 0.01 -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 0.01 0.00 7 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 10 6 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 13 1 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.03 14 1 0.07 0.01 -0.00 0.05 -0.00 -0.01 0.01 -0.03 -0.02 15 6 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.02 0.05 -0.04 0.00 0.01 -0.00 -0.00 0.01 -0.01 17 1 -0.12 -0.06 -0.02 -0.03 -0.02 -0.01 -0.02 0.00 0.01 18 6 -0.00 0.04 -0.04 -0.00 0.01 -0.01 -0.00 -0.00 0.00 19 6 0.05 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 20 1 -0.32 -0.01 0.05 -0.10 -0.02 -0.00 0.02 0.00 0.00 21 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.04 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 23 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 25 1 0.44 -0.01 -0.03 0.08 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 27 6 0.01 0.05 -0.03 0.00 0.01 -0.00 0.00 0.00 0.00 28 1 -0.03 -0.16 0.17 -0.00 -0.02 0.02 -0.00 0.00 0.00 29 1 0.01 -0.22 0.04 0.00 -0.03 0.01 -0.00 -0.00 -0.00 30 1 -0.15 -0.14 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 31 6 0.02 0.00 -0.00 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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 -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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 43 1 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 1 0.02 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 48 1 -0.03 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 49 1 -0.15 0.07 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 50 1 0.02 0.09 -0.09 -0.00 0.01 -0.01 0.00 -0.00 0.00 51 1 -0.04 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 52 1 -0.03 -0.02 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 53 1 0.04 0.01 -0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 54 6 0.00 -0.04 0.05 0.00 -0.01 0.01 -0.00 0.00 0.00 55 1 0.08 0.15 -0.14 0.01 0.02 -0.02 0.00 -0.01 -0.00 56 1 -0.02 0.04 -0.20 -0.00 0.01 -0.03 0.02 -0.00 -0.00 57 1 -0.07 0.18 -0.11 -0.01 0.02 -0.01 0.00 0.01 -0.00 58 1 0.04 0.04 0.03 0.01 0.01 0.01 0.01 0.00 0.00 59 1 0.11 0.04 0.04 0.08 0.03 0.02 -0.03 -0.01 -0.01 60 1 0.03 -0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.05 -0.03 61 1 -0.01 -0.00 0.01 -0.02 -0.00 0.02 -0.02 0.02 -0.05 62 1 0.01 0.01 0.00 0.02 0.04 0.02 -0.00 -0.02 -0.00 63 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 64 6 0.01 -0.03 0.04 0.01 -0.03 0.05 0.01 0.02 -0.00 65 1 0.06 0.11 -0.20 0.07 0.13 -0.22 0.02 -0.15 -0.10 66 1 -0.07 0.03 -0.21 -0.07 0.04 -0.26 0.04 -0.02 0.18 67 1 -0.11 0.16 -0.14 -0.10 0.20 -0.16 -0.17 -0.12 -0.04 68 1 -0.04 -0.02 0.00 -0.05 -0.01 0.01 0.03 -0.00 -0.01 69 1 -0.04 -0.01 -0.03 -0.06 -0.01 -0.03 0.01 -0.01 0.02 70 1 0.03 0.05 0.02 -0.12 -0.07 0.01 -0.07 -0.24 -0.11 71 1 0.09 -0.02 -0.00 -0.28 0.04 0.05 -0.07 0.07 -0.25 72 1 -0.15 -0.15 -0.12 0.49 0.31 0.24 0.00 -0.02 -0.02 73 8 0.01 -0.02 0.00 -0.02 0.04 -0.01 0.00 -0.00 0.00 74 1 -0.16 0.04 -0.05 0.37 -0.10 0.11 -0.01 0.00 -0.00 75 1 0.07 0.02 -0.01 -0.09 -0.14 -0.08 0.42 -0.20 -0.38 76 1 0.04 -0.04 0.03 -0.09 -0.09 -0.01 0.27 -0.42 0.32 157 158 159 A A A Frequencies -- 1508.9142 1510.7513 1512.4659 Red. masses -- 1.0734 1.0815 1.0836 Frc consts -- 1.4400 1.4543 1.4605 IR Inten -- 0.2718 11.9566 0.2567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 7 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.07 0.00 0.00 0.01 10 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 13 1 0.00 -0.00 0.01 0.03 -0.03 0.07 0.01 -0.02 0.07 14 1 0.00 0.01 0.00 0.01 0.08 0.05 0.02 0.06 0.03 15 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 16 1 0.01 -0.02 0.01 0.04 -0.07 0.06 0.06 -0.11 0.09 17 1 0.02 -0.01 -0.02 0.07 -0.05 -0.06 0.10 -0.07 -0.09 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 0.01 0.01 0.01 -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 1 -0.00 0.01 -0.00 -0.02 0.02 -0.01 -0.01 0.04 -0.01 23 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.02 0.02 26 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 27 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 28 1 0.05 -0.05 0.02 0.03 -0.01 -0.01 0.14 -0.07 0.00 29 1 -0.02 0.05 -0.03 0.01 0.02 0.01 -0.01 0.13 -0.03 30 1 0.02 -0.04 -0.07 -0.00 -0.01 -0.01 0.05 -0.08 -0.14 31 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.06 32 6 -0.01 -0.01 0.04 -0.00 0.00 0.00 -0.01 -0.00 0.02 33 6 0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.01 -0.01 0.03 34 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 36 1 0.12 -0.09 -0.15 -0.01 0.00 0.01 -0.06 0.05 0.07 37 1 0.01 -0.12 0.09 -0.00 0.01 -0.00 -0.00 0.06 -0.04 38 1 0.06 0.11 -0.08 -0.00 -0.01 0.00 -0.03 -0.06 0.04 39 6 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 40 1 -0.02 -0.16 -0.06 0.00 0.01 0.00 0.00 0.06 0.03 41 1 0.02 0.20 -0.05 -0.00 -0.01 0.00 -0.00 -0.07 0.03 42 1 -0.24 0.09 -0.05 0.01 -0.00 0.00 0.08 -0.03 0.03 43 1 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 44 1 -0.17 -0.40 0.22 0.01 0.02 -0.01 0.09 0.20 -0.11 45 1 0.01 0.14 0.46 0.00 -0.01 -0.02 0.01 -0.07 -0.23 46 1 0.13 0.27 -0.17 0.00 0.00 -0.00 0.09 0.14 -0.10 47 1 -0.02 -0.11 -0.33 0.00 -0.00 -0.00 0.00 -0.07 -0.18 48 1 -0.06 -0.10 0.08 -0.01 -0.01 0.01 -0.20 -0.40 0.30 49 1 0.00 0.06 0.13 -0.00 0.01 0.02 0.02 0.22 0.50 50 1 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 51 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.02 0.00 -0.01 52 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 53 1 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.01 0.04 54 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 55 1 0.01 0.00 -0.01 0.01 0.04 -0.01 0.02 0.05 -0.04 56 1 -0.01 -0.00 0.01 -0.08 0.01 0.02 -0.09 0.00 0.03 57 1 -0.01 -0.01 -0.01 -0.03 -0.06 -0.01 -0.05 -0.07 -0.03 58 1 -0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.01 0.01 0.01 59 1 -0.00 0.00 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.00 60 1 0.00 0.01 0.00 0.11 0.58 0.35 -0.01 -0.07 -0.04 61 1 0.00 -0.00 0.01 0.20 -0.23 0.60 -0.02 0.03 -0.07 62 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 63 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 64 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 65 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 66 1 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 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 1 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 0.00 0.01 69 1 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.01 70 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 71 1 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.00 -0.00 -0.00 72 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 73 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 74 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 75 1 0.00 -0.00 -0.00 0.04 -0.02 -0.03 0.00 -0.00 -0.00 76 1 0.00 -0.00 0.00 0.03 -0.04 0.03 0.00 -0.00 0.00 160 161 162 A A A Frequencies -- 1513.2734 1516.0535 1520.2987 Red. masses -- 1.0755 1.0723 1.0462 Frc consts -- 1.4511 1.4521 1.4247 IR Inten -- 0.3393 0.9216 0.8823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.01 0.01 0.04 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.04 -0.03 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.01 -0.00 0.01 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 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.01 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.05 0.08 -0.28 0.01 0.01 -0.04 0.00 -0.00 0.01 14 1 -0.07 -0.25 -0.13 -0.01 -0.03 -0.02 0.00 0.01 0.00 15 6 0.03 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.16 0.29 -0.24 -0.00 0.01 -0.00 0.00 -0.00 0.00 17 1 -0.27 0.18 0.25 0.00 0.01 0.01 0.00 -0.00 -0.00 18 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 21 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.06 -0.14 0.04 -0.01 0.01 -0.00 0.00 -0.00 0.00 23 6 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 -0.04 -0.02 0.04 0.00 -0.00 -0.00 -0.01 0.01 -0.01 29 1 -0.05 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 0.01 30 1 0.03 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 0.01 0.01 31 6 0.00 0.00 -0.02 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 -0.01 33 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.02 34 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 35 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.02 0.02 36 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.05 -0.11 -0.34 37 1 0.00 0.02 -0.01 0.00 -0.00 0.00 0.11 0.16 0.30 38 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.41 0.26 -0.20 39 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 -0.01 40 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.35 -0.23 0.14 41 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.11 -0.01 0.26 42 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.21 0.05 -0.23 43 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 44 1 0.02 0.05 -0.03 -0.00 -0.00 0.00 0.07 0.14 -0.08 45 1 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.05 -0.16 46 1 0.03 0.06 -0.04 -0.00 -0.00 0.00 -0.01 -0.07 0.04 47 1 -0.00 -0.03 -0.07 0.00 0.00 0.00 0.01 0.02 0.08 48 1 -0.07 -0.14 0.10 0.00 0.00 -0.00 -0.02 -0.02 0.02 49 1 0.02 0.07 0.18 -0.00 -0.00 -0.00 0.00 0.01 0.03 50 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 51 1 0.08 0.01 0.10 -0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.06 0.10 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 53 1 0.07 -0.04 -0.13 -0.00 0.00 0.01 0.00 -0.00 -0.00 54 6 -0.03 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 55 1 -0.02 -0.23 0.03 0.01 -0.00 -0.01 -0.00 0.00 0.00 56 1 0.34 -0.04 -0.06 -0.00 -0.00 0.01 -0.00 0.00 -0.00 57 1 0.09 0.23 0.03 -0.01 -0.01 -0.01 0.00 -0.00 0.00 58 1 0.01 -0.04 -0.03 -0.03 -0.01 -0.00 -0.00 0.00 0.00 59 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 60 1 0.02 0.12 0.07 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 61 1 0.03 -0.05 0.13 -0.00 0.00 -0.01 -0.00 0.00 -0.00 62 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 63 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 64 6 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 65 1 0.00 -0.02 -0.01 -0.03 -0.27 0.03 -0.00 0.00 0.00 66 1 0.02 -0.01 0.00 0.38 -0.11 -0.14 -0.00 0.00 0.00 67 1 -0.01 0.01 -0.01 0.09 0.28 -0.08 0.00 -0.00 0.00 68 1 0.03 -0.02 -0.03 -0.28 0.17 0.26 -0.00 0.00 0.00 69 1 0.02 -0.03 0.03 -0.20 0.27 -0.24 -0.00 0.00 -0.00 70 1 0.01 0.00 -0.00 -0.07 -0.32 -0.14 -0.00 0.00 0.00 71 1 0.00 -0.00 0.00 -0.07 0.08 -0.35 -0.00 -0.00 0.00 72 1 -0.01 0.00 0.00 -0.02 -0.04 -0.03 0.00 -0.00 -0.00 73 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 74 1 0.00 -0.00 0.00 -0.03 0.01 -0.01 0.00 -0.00 0.00 75 1 -0.02 0.01 0.02 -0.09 0.06 0.09 0.00 -0.00 -0.00 76 1 -0.01 0.02 -0.01 -0.05 0.10 -0.07 0.00 -0.00 0.00 163 164 165 A A A Frequencies -- 1522.0028 1525.5524 1526.7939 Red. masses -- 1.0786 1.0573 1.0764 Frc consts -- 1.4721 1.4498 1.4784 IR Inten -- 1.7086 0.7967 6.6893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.05 13 1 0.01 -0.00 -0.01 -0.01 0.01 -0.04 0.09 -0.13 0.41 14 1 -0.03 -0.01 0.00 -0.00 -0.03 -0.02 0.06 0.39 0.21 15 6 0.03 -0.04 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 16 1 -0.13 0.27 -0.22 0.01 -0.02 0.02 -0.08 0.17 -0.14 17 1 -0.25 0.17 0.23 0.02 -0.01 -0.02 -0.15 0.11 0.14 18 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 20 1 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.02 -0.01 -0.02 21 6 0.03 -0.03 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.00 22 1 -0.18 0.34 -0.10 0.00 -0.01 0.00 0.04 -0.10 0.03 23 6 0.03 0.03 0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 24 6 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 1 -0.03 -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 0.01 -0.00 -0.00 27 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 28 1 0.04 -0.04 0.02 0.01 -0.02 0.02 -0.19 0.10 -0.01 29 1 -0.03 0.05 -0.04 -0.01 0.01 -0.01 -0.04 -0.13 -0.03 30 1 0.03 -0.04 -0.08 0.00 -0.02 -0.02 0.01 0.12 0.12 31 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 32 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.01 33 6 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 34 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.00 -0.00 -0.00 35 6 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.00 36 1 -0.01 0.00 0.00 -0.34 0.14 0.12 -0.04 0.02 0.02 37 1 0.00 0.02 0.00 0.10 0.45 0.10 0.01 0.05 0.00 38 1 0.01 -0.00 -0.00 0.26 -0.11 0.04 0.02 -0.02 0.01 39 6 -0.00 0.00 -0.00 -0.02 0.03 -0.01 -0.00 0.00 -0.00 40 1 -0.01 0.00 0.01 -0.08 0.16 0.13 -0.00 0.02 0.01 41 1 0.00 -0.01 0.01 -0.01 -0.37 0.14 -0.00 -0.03 0.01 42 1 0.01 -0.00 -0.00 0.34 -0.14 -0.05 0.03 -0.01 0.00 43 1 0.00 0.00 0.00 0.03 0.01 0.08 0.00 0.00 0.01 44 1 0.00 0.01 -0.00 -0.13 -0.16 0.09 -0.01 -0.01 0.01 45 1 -0.00 -0.00 -0.01 0.01 0.06 0.20 0.00 0.00 0.01 46 1 0.01 0.01 -0.01 0.10 0.13 -0.09 0.03 0.05 -0.04 47 1 0.00 -0.01 -0.01 -0.01 -0.06 -0.18 -0.01 -0.02 -0.07 48 1 0.00 0.01 -0.00 0.02 0.08 -0.05 -0.01 -0.06 0.04 49 1 0.00 -0.00 -0.01 -0.01 -0.04 -0.09 0.01 0.03 0.07 50 1 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.03 -0.00 -0.00 51 1 -0.23 -0.06 -0.31 -0.00 0.00 -0.00 0.05 0.00 0.05 52 1 -0.19 -0.33 0.09 0.00 -0.00 -0.00 0.03 0.06 -0.02 53 1 -0.17 0.13 0.35 0.00 -0.00 -0.01 0.05 -0.03 -0.09 54 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 55 1 0.00 0.11 -0.01 0.01 -0.02 -0.02 -0.14 0.13 0.25 56 1 -0.16 0.01 0.04 0.02 -0.00 0.01 -0.06 0.04 -0.12 57 1 -0.03 -0.12 0.00 -0.02 0.00 -0.02 0.22 0.04 0.19 58 1 0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.02 0.01 0.00 59 1 -0.01 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.02 60 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 61 1 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 62 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 63 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 64 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 65 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.11 0.04 66 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.11 0.03 0.02 67 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.03 -0.07 0.05 68 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.14 0.08 0.13 69 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.10 0.15 -0.13 70 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 71 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.03 72 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 73 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 74 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 75 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.02 -0.04 76 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.04 0.03 166 167 168 A A A Frequencies -- 1528.8451 1532.9326 1535.0262 Red. masses -- 1.0660 1.0828 1.0688 Frc consts -- 1.4680 1.4992 1.4838 IR Inten -- 0.3808 1.6018 1.9409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.04 -0.04 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 7 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 13 1 0.02 -0.03 0.08 -0.01 0.03 -0.10 0.01 -0.01 0.03 14 1 0.00 0.08 0.04 -0.03 -0.09 -0.05 0.01 0.03 0.02 15 6 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.08 0.19 -0.15 0.02 -0.05 0.03 -0.00 0.00 -0.00 17 1 -0.16 0.12 0.16 0.05 -0.02 -0.03 -0.00 0.00 0.00 18 6 0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.01 -0.02 -0.02 -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 1 0.02 -0.05 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.00 23 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 26 6 -0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 27 6 -0.03 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 28 1 0.42 -0.08 -0.12 0.08 -0.10 0.06 0.02 -0.02 0.01 29 1 0.25 0.19 0.28 -0.05 0.09 -0.07 -0.02 0.03 -0.03 30 1 -0.16 -0.18 0.02 0.05 -0.09 -0.15 0.03 -0.02 -0.05 31 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 32 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 33 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.02 34 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 0.00 35 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 36 1 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.25 -0.16 -0.25 37 1 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.31 0.06 38 1 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.05 0.21 -0.13 39 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 40 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.02 0.23 0.12 41 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.03 -0.37 0.09 42 1 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.39 -0.15 0.01 43 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.01 -0.00 44 1 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.07 -0.17 0.09 45 1 0.01 0.00 0.02 -0.01 0.01 0.01 -0.04 0.08 0.19 46 1 -0.01 -0.03 0.02 -0.02 -0.04 0.02 -0.10 -0.20 0.12 47 1 -0.01 0.02 0.03 0.01 0.01 0.05 0.03 0.08 0.25 48 1 0.01 0.03 -0.02 0.01 0.04 -0.03 -0.06 -0.12 0.09 49 1 -0.02 -0.01 -0.04 -0.00 -0.02 -0.04 0.01 0.07 0.15 50 1 0.03 -0.02 0.00 0.02 0.01 -0.00 0.00 -0.01 0.01 51 1 0.15 0.06 0.25 -0.04 -0.01 -0.05 -0.01 -0.00 -0.01 52 1 0.15 0.26 -0.07 -0.03 -0.05 0.01 -0.01 -0.01 0.00 53 1 0.03 -0.01 -0.05 -0.01 0.01 0.02 0.00 -0.00 -0.01 54 6 0.02 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 55 1 0.09 0.05 -0.17 0.05 -0.14 -0.09 -0.01 -0.00 0.02 56 1 -0.20 -0.01 0.17 0.14 -0.03 0.04 0.02 0.00 -0.01 57 1 -0.19 -0.24 -0.12 -0.06 0.05 -0.07 0.02 0.02 0.02 58 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 59 1 -0.02 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 60 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 61 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 62 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 63 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 64 6 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 65 1 -0.00 0.02 0.01 -0.03 0.11 0.12 0.00 0.00 -0.01 66 1 -0.02 0.00 0.00 -0.11 0.03 0.03 -0.01 0.00 0.00 67 1 0.01 -0.01 0.01 0.10 -0.09 0.10 -0.01 -0.00 -0.00 68 1 -0.02 0.01 0.02 -0.31 0.19 0.29 0.02 -0.01 -0.02 69 1 -0.01 0.02 -0.02 -0.21 0.32 -0.27 0.01 -0.02 0.01 70 1 0.00 0.02 0.01 0.04 0.31 0.15 -0.01 -0.03 -0.02 71 1 0.00 -0.01 0.02 0.08 -0.09 0.31 -0.01 0.01 -0.03 72 1 0.00 -0.00 -0.00 0.07 -0.00 -0.01 -0.00 -0.00 0.00 73 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 74 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 75 1 0.01 -0.01 -0.01 0.13 -0.08 -0.13 -0.01 0.01 0.01 76 1 0.01 -0.01 0.01 0.08 -0.15 0.10 -0.01 0.01 -0.01 169 170 171 A A A Frequencies -- 1535.7770 1536.9707 1540.4228 Red. masses -- 1.0789 1.0590 1.0590 Frc consts -- 1.4993 1.4739 1.4806 IR Inten -- 1.9318 3.7460 14.7823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -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 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 -0.00 -0.01 13 1 0.00 -0.00 0.01 -0.04 0.06 -0.20 0.01 -0.02 0.07 14 1 0.00 0.01 0.01 -0.05 -0.19 -0.10 -0.02 0.07 0.04 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 -0.01 0.02 -0.01 0.02 -0.02 17 1 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.02 18 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.01 0.01 22 1 -0.01 0.01 -0.00 -0.08 0.15 -0.05 0.06 -0.12 0.03 23 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 1 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.01 -0.02 -0.03 -0.00 0.01 0.01 28 1 0.01 0.00 -0.01 -0.20 0.28 -0.18 0.04 -0.08 0.06 29 1 -0.01 0.02 -0.01 0.16 -0.24 0.23 -0.07 0.07 -0.09 30 1 0.02 -0.00 -0.02 -0.14 0.27 0.45 0.06 -0.07 -0.15 31 6 0.00 0.01 -0.03 0.00 0.01 -0.02 -0.00 -0.00 0.00 32 6 0.01 0.02 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 33 6 0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 34 6 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 6 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 36 1 -0.23 0.10 0.09 0.01 -0.01 -0.02 0.00 -0.00 -0.00 37 1 0.07 0.32 0.08 0.00 -0.01 0.01 0.00 0.00 0.00 38 1 0.20 -0.09 0.04 0.00 0.02 -0.01 0.00 0.00 -0.00 39 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.18 -0.05 -0.14 0.01 0.03 0.01 0.00 -0.00 -0.00 41 1 -0.04 0.22 -0.19 -0.01 -0.04 0.00 -0.00 0.01 -0.00 42 1 -0.14 0.07 0.08 0.05 -0.02 0.01 -0.00 0.00 0.00 43 1 -0.02 -0.00 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.11 -0.17 0.10 -0.01 -0.03 0.02 0.00 0.00 -0.00 45 1 0.02 0.05 0.20 0.01 0.01 0.04 -0.00 0.00 -0.01 46 1 -0.20 -0.33 0.22 0.01 0.03 -0.02 -0.00 -0.01 0.01 47 1 0.03 0.14 0.41 -0.02 -0.00 -0.04 0.01 0.00 0.02 48 1 -0.07 -0.18 0.13 -0.04 -0.12 0.09 0.01 0.03 -0.02 49 1 0.01 0.10 0.22 0.00 0.06 0.14 0.00 -0.01 -0.03 50 1 0.00 -0.02 0.01 -0.03 -0.04 0.01 0.00 0.01 -0.01 51 1 -0.00 -0.00 -0.00 0.06 0.01 0.07 -0.02 -0.00 -0.03 52 1 -0.00 -0.00 0.00 0.04 0.08 -0.02 -0.02 -0.03 0.01 53 1 -0.01 0.00 0.01 -0.07 0.05 0.15 0.05 -0.04 -0.12 54 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 55 1 -0.00 -0.00 0.01 0.01 0.12 -0.01 -0.04 0.07 0.07 56 1 0.01 -0.00 -0.01 -0.13 0.02 -0.01 -0.07 0.01 -0.02 57 1 0.01 0.01 0.00 -0.03 -0.07 -0.01 0.05 -0.03 0.05 58 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 59 1 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 60 1 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 61 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 62 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 63 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 64 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.04 -0.01 -0.00 65 1 0.00 0.00 -0.00 -0.03 -0.07 0.09 -0.09 -0.14 0.28 66 1 -0.00 0.00 0.00 0.12 -0.03 -0.07 0.36 -0.10 -0.31 67 1 -0.00 -0.00 -0.00 0.10 0.09 0.01 0.35 0.39 0.03 68 1 0.00 -0.00 -0.00 -0.03 0.02 0.03 0.13 -0.09 -0.13 69 1 0.00 -0.00 0.00 -0.02 0.02 -0.03 0.07 -0.16 0.11 70 1 -0.00 -0.01 -0.00 0.03 0.16 0.08 0.03 0.17 0.08 71 1 -0.00 0.00 -0.01 0.04 -0.04 0.16 0.04 -0.04 0.17 72 1 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.01 0.01 0.00 73 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 74 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 75 1 -0.00 0.00 0.00 0.07 -0.04 -0.07 0.15 -0.08 -0.14 76 1 -0.00 0.00 -0.00 0.04 -0.08 0.05 0.09 -0.15 0.11 172 173 174 A A A Frequencies -- 1541.7435 1542.6826 1546.7431 Red. masses -- 1.0514 1.0617 1.0661 Frc consts -- 1.4725 1.4887 1.5027 IR Inten -- 10.2862 3.2140 4.4860 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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.02 13 1 -0.00 0.00 -0.00 -0.03 0.04 -0.13 0.02 -0.04 0.13 14 1 0.00 -0.00 -0.00 -0.03 -0.12 -0.06 0.01 0.12 0.06 15 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 16 1 -0.00 0.00 -0.00 0.02 -0.04 0.04 0.01 -0.06 0.03 17 1 -0.00 0.00 0.00 0.03 -0.05 -0.05 0.05 -0.02 -0.03 18 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.02 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 20 1 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.04 0.00 0.01 21 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.02 22 1 0.00 -0.01 0.00 0.06 -0.10 0.03 -0.14 0.29 -0.08 23 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.01 24 6 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 -0.05 0.01 0.01 -0.01 -0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.01 0.00 -0.01 28 1 -0.00 -0.00 0.00 0.37 -0.06 -0.12 0.13 -0.02 -0.04 29 1 0.00 -0.00 0.00 0.26 0.12 0.31 0.11 0.02 0.13 30 1 -0.00 -0.00 0.00 -0.20 -0.17 0.08 -0.09 -0.06 0.05 31 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 32 6 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 33 6 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 6 -0.03 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 6 -0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.01 -0.10 -0.30 -0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 0.08 0.06 0.25 0.00 0.00 -0.00 0.00 0.00 0.00 38 1 0.30 0.22 -0.17 0.00 -0.00 0.00 0.00 0.00 -0.00 39 6 -0.03 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 0.43 0.23 -0.19 -0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 -0.13 0.10 -0.36 0.00 0.00 0.00 -0.00 0.00 -0.00 42 1 0.15 -0.02 0.32 -0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.05 -0.06 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 0.04 0.12 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 45 1 0.01 -0.05 -0.14 0.01 -0.00 0.01 0.00 -0.00 -0.00 46 1 0.04 0.11 -0.06 -0.00 0.00 0.00 0.00 0.01 -0.00 47 1 -0.01 -0.04 -0.13 -0.02 0.01 -0.01 -0.01 0.00 -0.01 48 1 0.04 0.05 -0.04 0.00 0.00 -0.00 0.00 0.01 -0.01 49 1 -0.00 -0.03 -0.07 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 50 1 -0.00 0.01 -0.00 0.01 -0.02 0.01 0.02 -0.01 0.00 51 1 -0.00 -0.00 -0.00 -0.14 -0.03 -0.18 0.07 0.02 0.10 52 1 -0.00 -0.00 0.00 -0.11 -0.18 0.05 0.06 0.10 -0.03 53 1 0.00 -0.00 -0.01 0.04 -0.04 -0.10 -0.14 0.10 0.29 54 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.03 0.00 0.00 55 1 0.00 0.00 -0.00 -0.17 0.17 0.32 -0.01 -0.26 0.01 56 1 -0.00 -0.00 0.00 -0.00 0.05 -0.23 0.37 -0.04 -0.08 57 1 -0.00 -0.00 -0.00 0.31 0.16 0.24 0.07 0.26 0.00 58 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 59 1 -0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 60 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -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 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.01 65 1 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.05 0.26 0.23 66 1 -0.00 0.00 0.00 -0.02 0.01 0.03 -0.13 0.05 -0.18 67 1 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 0.27 0.07 0.12 68 1 -0.00 0.00 0.00 -0.03 0.02 0.02 0.03 -0.04 -0.04 69 1 -0.00 0.00 -0.00 -0.01 0.03 -0.02 0.03 -0.04 0.04 70 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.15 -0.07 71 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 -0.15 72 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 73 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 74 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 75 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.03 76 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.03 175 176 177 A A A Frequencies -- 1548.5185 1553.0124 2971.7271 Red. masses -- 1.0627 1.0659 1.0817 Frc consts -- 1.5015 1.5147 5.6283 IR Inten -- 3.6683 5.6702 6.8077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.01 -0.01 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 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.01 0.01 0.02 0.01 0.01 0.02 0.00 -0.00 0.00 13 1 -0.04 0.05 -0.16 -0.05 0.06 -0.20 0.00 0.00 0.00 14 1 -0.06 -0.15 -0.08 -0.06 -0.19 -0.09 -0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 16 1 -0.01 0.03 -0.01 0.01 -0.01 0.02 0.01 -0.00 -0.02 17 1 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.01 -0.04 0.05 18 6 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 19 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.06 0.05 20 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.13 0.70 -0.65 21 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.00 0.00 -0.01 22 1 0.10 -0.20 0.06 -0.09 0.18 -0.05 -0.02 0.00 0.04 23 6 0.01 0.01 0.01 -0.03 -0.03 -0.02 0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 25 1 0.01 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.15 0.12 26 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 27 6 0.01 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 28 1 -0.08 0.05 -0.01 -0.01 -0.11 0.11 -0.00 -0.00 -0.00 29 1 -0.02 -0.04 -0.02 -0.15 0.07 -0.20 -0.00 0.00 0.00 30 1 0.02 0.07 0.04 0.13 -0.07 -0.24 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 34 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 35 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 1 -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 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 -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 1 -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 0.01 -0.00 0.00 0.00 0.00 45 1 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.02 -0.00 0.02 -0.00 0.00 -0.00 48 1 -0.00 -0.02 0.01 0.01 0.04 -0.03 -0.00 -0.01 -0.01 49 1 0.00 0.01 0.02 -0.00 -0.02 -0.04 0.01 0.01 -0.01 50 1 -0.01 -0.00 0.00 0.00 0.03 -0.01 0.00 0.01 0.02 51 1 -0.08 -0.02 -0.12 0.21 0.05 0.29 0.00 0.01 -0.01 52 1 -0.07 -0.12 0.03 0.17 0.29 -0.08 -0.01 0.00 -0.01 53 1 0.10 -0.07 -0.21 -0.09 0.06 0.18 0.03 -0.06 0.04 54 6 0.02 0.00 0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.00 55 1 0.04 0.11 -0.07 -0.11 0.36 0.21 -0.01 -0.00 -0.00 56 1 -0.20 0.01 0.09 -0.28 0.08 -0.19 0.00 0.01 0.00 57 1 -0.10 -0.18 -0.05 0.17 -0.02 0.16 0.01 -0.00 -0.01 58 1 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.04 59 1 0.02 0.03 0.03 0.02 0.01 0.01 0.01 -0.05 0.06 60 1 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.01 0.01 61 1 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 63 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 64 6 0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 65 1 -0.05 0.43 0.26 -0.00 0.08 0.03 -0.00 0.00 -0.00 66 1 -0.31 0.10 -0.16 -0.08 0.02 -0.00 0.00 0.00 -0.00 67 1 0.29 -0.03 0.18 0.03 -0.04 0.03 -0.00 0.00 0.00 68 1 -0.03 -0.01 0.00 -0.02 0.01 0.02 -0.00 0.00 -0.00 69 1 0.00 0.03 -0.00 -0.01 0.03 -0.01 0.00 -0.00 -0.00 70 1 -0.06 -0.23 -0.10 -0.01 -0.04 -0.02 -0.00 0.00 -0.00 71 1 -0.06 0.06 -0.23 -0.01 0.01 -0.04 0.00 -0.00 -0.00 72 1 -0.01 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 73 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 74 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 75 1 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 76 1 0.02 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 178 179 180 A A A Frequencies -- 2993.4949 3000.6506 3001.4241 Red. masses -- 1.0812 1.0780 1.0813 Frc consts -- 5.7083 5.7187 5.7392 IR Inten -- 10.2389 0.1996 21.6228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 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 -0.01 0.00 -0.01 0.01 -0.00 16 1 0.04 -0.01 -0.05 -0.03 0.01 0.04 0.04 -0.01 -0.06 17 1 -0.00 0.00 -0.00 -0.02 0.06 -0.07 0.03 -0.09 0.11 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 20 1 0.01 -0.05 0.05 0.01 -0.07 0.06 -0.02 0.09 -0.09 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 24 6 -0.00 0.01 -0.01 -0.00 0.03 -0.03 0.00 -0.05 0.04 25 1 0.01 -0.15 0.13 0.01 -0.37 0.31 -0.02 0.55 -0.46 26 6 -0.01 -0.05 -0.06 0.00 0.01 0.01 -0.00 -0.01 -0.01 27 6 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.02 -0.04 -0.05 0.00 0.01 0.01 -0.00 -0.00 -0.00 29 1 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.01 -0.00 -0.01 30 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 0.01 0.02 -0.01 -0.01 0.02 0.01 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 6 0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 0.01 -0.01 34 6 0.00 0.00 -0.00 -0.02 -0.05 0.01 -0.02 -0.04 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 -0.01 -0.04 0.01 -0.01 -0.03 0.01 37 1 0.00 -0.00 -0.00 -0.04 0.00 0.02 -0.03 0.00 0.01 38 1 0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.00 -0.02 -0.02 39 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 -0.00 0.00 0.02 -0.01 0.02 0.01 -0.01 0.01 41 1 -0.00 -0.00 -0.00 -0.03 0.00 0.01 -0.02 0.00 0.00 42 1 0.00 0.00 -0.00 -0.02 -0.05 0.01 -0.02 -0.04 0.01 43 1 -0.00 -0.01 0.00 0.25 0.61 -0.17 0.20 0.49 -0.13 44 1 0.00 0.02 0.03 0.01 0.07 0.11 0.00 0.02 0.03 45 1 -0.01 -0.02 0.00 -0.15 -0.34 0.08 -0.08 -0.19 0.05 46 1 -0.01 -0.01 -0.02 0.01 0.02 0.03 0.00 0.00 0.01 47 1 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 48 1 -0.04 -0.16 -0.22 -0.02 -0.09 -0.11 0.01 0.06 0.07 49 1 0.01 0.04 -0.01 0.08 0.20 -0.07 -0.07 -0.17 0.06 50 1 0.13 0.58 0.71 -0.02 -0.10 -0.13 0.02 0.12 0.15 51 1 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 52 1 -0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.03 -0.00 0.05 53 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 54 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 55 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 56 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 57 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 59 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.02 0.02 60 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 61 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 62 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 64 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 66 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 67 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 68 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 69 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 71 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 74 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 75 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 76 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 181 182 183 A A A Frequencies -- 3008.0455 3012.5227 3019.7126 Red. masses -- 1.0646 1.0614 1.0622 Frc consts -- 5.6756 5.6756 5.7069 IR Inten -- 5.2363 34.1573 38.9562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.09 0.02 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.04 0.05 -0.02 16 1 -0.01 0.00 0.01 -0.02 0.01 0.03 0.33 -0.11 -0.41 17 1 -0.01 0.03 -0.04 -0.02 0.07 -0.08 0.15 -0.49 0.60 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 20 1 0.00 -0.02 0.02 0.00 -0.02 0.02 0.01 -0.06 0.06 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 25 1 0.00 -0.16 0.14 0.00 -0.18 0.15 0.01 -0.14 0.12 26 6 -0.00 -0.00 -0.01 -0.00 -0.01 -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 -0.01 -0.02 -0.02 -0.03 -0.04 0.00 0.00 0.00 29 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 30 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.03 0.01 0.00 -0.05 -0.00 -0.01 -0.01 32 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 33 6 -0.01 -0.02 0.05 0.01 0.01 -0.02 0.00 0.00 -0.00 34 6 -0.01 -0.03 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 35 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.03 -0.08 0.02 0.02 0.04 -0.01 0.00 0.00 -0.00 37 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 38 1 0.00 0.02 0.02 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 39 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 -0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.00 0.00 41 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 42 1 -0.03 -0.08 0.02 0.02 0.04 -0.01 0.00 0.00 -0.00 43 1 0.14 0.35 -0.09 -0.03 -0.07 0.02 -0.00 -0.00 0.00 44 1 -0.05 -0.28 -0.47 0.03 0.14 0.23 0.00 0.00 0.01 45 1 0.22 0.50 -0.11 -0.12 -0.28 0.06 -0.00 -0.00 0.00 46 1 0.01 0.02 0.03 -0.04 -0.13 -0.21 -0.01 -0.02 -0.03 47 1 -0.04 -0.07 0.02 0.08 0.16 -0.04 0.00 0.01 -0.00 48 1 0.05 0.19 0.25 0.09 0.39 0.50 0.01 0.06 0.08 49 1 -0.08 -0.21 0.07 -0.17 -0.41 0.15 0.01 0.02 -0.01 50 1 0.01 0.06 0.07 0.02 0.08 0.09 -0.01 -0.03 -0.04 51 1 0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 52 1 -0.01 0.00 -0.03 -0.02 0.00 -0.04 -0.01 0.00 -0.02 53 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 54 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 56 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 57 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.03 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.06 -0.07 59 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 60 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 62 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 64 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 66 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 67 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 69 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 70 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 71 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 72 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 73 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 74 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 75 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 76 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 184 185 186 A A A Frequencies -- 3029.5512 3030.4072 3030.9879 Red. masses -- 1.0609 1.0807 1.0783 Frc consts -- 5.7367 5.8472 5.8365 IR Inten -- 33.3748 2.7202 40.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.02 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.01 11 6 0.00 -0.00 0.00 -0.01 0.05 -0.06 -0.00 0.01 -0.02 12 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.02 0.01 14 1 0.00 -0.00 0.01 -0.02 0.07 -0.12 -0.01 0.02 -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 -0.01 -0.02 0.02 -0.01 -0.03 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 0.02 -0.04 0.05 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 0.01 -0.02 0.02 0.00 -0.01 0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 -0.04 0.04 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 29 1 0.04 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 6 0.01 0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.04 0.10 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.06 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.04 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 40 1 -0.07 0.05 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.08 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.03 -0.07 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.05 -0.11 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.09 -0.20 0.05 -0.00 -0.01 0.00 -0.00 -0.00 0.00 46 1 0.12 0.40 0.62 0.00 0.01 0.02 0.00 0.00 0.01 47 1 -0.22 -0.45 0.12 -0.01 -0.02 0.00 -0.00 -0.01 0.00 48 1 0.02 0.09 0.12 0.00 0.01 0.01 0.00 0.00 0.00 49 1 -0.06 -0.14 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 1 0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 1 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 54 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 55 1 -0.00 -0.00 -0.00 0.04 0.00 0.02 0.01 0.00 0.00 56 1 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 57 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 58 1 -0.00 0.02 -0.03 0.12 -0.55 0.69 0.04 -0.17 0.21 59 1 0.00 -0.00 0.00 -0.04 0.18 -0.20 -0.01 0.06 -0.06 60 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 61 1 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 62 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 65 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 66 1 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 67 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 0.01 68 1 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.01 -0.02 0.02 69 1 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.03 -0.01 -0.05 70 1 -0.00 0.00 -0.00 -0.01 0.02 -0.03 0.03 -0.08 0.11 71 1 -0.00 -0.00 -0.00 -0.02 -0.18 -0.03 0.08 0.64 0.11 72 1 -0.00 0.00 -0.00 -0.02 0.13 -0.17 0.05 -0.41 0.53 73 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 74 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 75 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.04 -0.05 76 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 187 188 189 A A A Frequencies -- 3034.2234 3036.6044 3038.4431 Red. masses -- 1.0375 1.0718 1.0963 Frc consts -- 5.6277 5.8230 5.9633 IR Inten -- 40.8825 32.1053 24.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.04 0.04 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.03 -0.04 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 35 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 -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 0.00 0.01 17 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.02 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 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 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.03 29 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.07 -0.01 -0.05 30 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.01 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 32 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.04 0.00 33 6 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.03 34 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 35 6 0.02 -0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 0.18 0.49 -0.15 0.00 0.00 -0.00 -0.00 -0.01 0.00 37 1 -0.41 0.04 0.16 0.00 -0.00 -0.00 -0.02 0.01 0.01 38 1 -0.01 -0.26 -0.35 0.00 0.00 0.00 0.00 -0.04 -0.05 39 6 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.11 0.09 -0.15 -0.00 0.00 -0.00 0.04 -0.03 0.05 41 1 0.26 -0.03 -0.09 0.00 -0.00 -0.00 -0.06 0.01 0.02 42 1 -0.15 -0.34 0.08 -0.00 -0.00 0.00 0.01 0.04 -0.01 43 1 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.04 0.10 -0.03 44 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.28 0.50 45 1 0.04 0.09 -0.02 -0.00 -0.00 0.00 0.17 0.37 -0.10 46 1 -0.02 -0.07 -0.11 -0.00 -0.00 0.00 -0.02 -0.09 -0.16 47 1 0.05 0.10 -0.03 0.00 0.00 -0.00 -0.22 -0.44 0.14 48 1 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.03 0.14 0.20 49 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.10 0.25 -0.10 50 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.04 0.05 51 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 52 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 53 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 54 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 59 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 60 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 61 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 62 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 64 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 65 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 66 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 67 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 68 1 -0.00 0.00 -0.00 0.01 -0.03 0.04 0.00 -0.00 0.00 69 1 -0.00 0.00 0.00 0.05 -0.02 -0.08 0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 0.10 -0.21 0.33 0.00 -0.00 0.00 71 1 -0.00 -0.00 -0.00 0.07 0.60 0.10 0.00 0.00 0.00 72 1 0.00 -0.00 0.00 -0.05 0.41 -0.52 -0.00 0.00 -0.00 73 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 75 1 -0.00 0.00 -0.00 0.01 -0.03 0.03 0.00 -0.00 0.00 76 1 0.00 -0.00 -0.00 -0.02 0.01 0.03 -0.00 0.00 0.00 190 191 192 A A A Frequencies -- 3040.0049 3044.6993 3049.3115 Red. masses -- 1.0396 1.1010 1.0672 Frc consts -- 5.6605 6.0136 5.8464 IR Inten -- 23.6918 4.6253 20.8934 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 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 -0.08 -0.01 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.07 -0.11 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 -0.01 0.00 0.01 -0.06 0.02 0.07 17 1 -0.00 0.00 -0.00 -0.01 0.02 -0.03 0.01 -0.04 0.05 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.05 0.00 22 1 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.10 0.01 0.35 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 25 1 -0.00 0.00 -0.00 -0.00 0.08 -0.07 -0.00 -0.02 0.01 26 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 28 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.07 0.09 29 1 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.05 -0.01 -0.04 30 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.04 0.03 -0.03 31 6 -0.00 -0.00 0.00 -0.02 -0.07 -0.01 0.00 0.00 0.00 32 6 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 33 6 0.00 0.01 0.01 0.01 0.04 0.02 -0.00 -0.00 -0.00 34 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 35 6 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.12 0.31 -0.09 0.01 0.02 -0.00 -0.00 -0.00 0.00 37 1 -0.26 0.03 0.10 0.02 -0.00 -0.01 0.00 -0.00 -0.00 38 1 -0.01 -0.17 -0.23 -0.00 0.03 0.04 0.00 0.00 0.00 39 6 -0.00 -0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.20 -0.16 0.26 -0.03 0.02 -0.03 -0.00 0.00 -0.00 41 1 -0.41 0.05 0.14 0.07 -0.01 -0.03 -0.00 0.00 0.00 42 1 0.23 0.54 -0.12 -0.02 -0.06 0.01 -0.00 -0.00 0.00 43 1 0.01 0.02 -0.01 -0.04 -0.10 0.03 0.00 0.00 -0.00 44 1 -0.01 -0.09 -0.16 -0.03 -0.20 -0.35 0.00 0.00 0.00 45 1 -0.00 -0.01 0.01 -0.12 -0.27 0.07 0.00 0.00 -0.00 46 1 0.01 0.02 0.04 -0.03 -0.08 -0.13 0.00 0.00 0.00 47 1 -0.02 -0.03 0.01 -0.03 -0.08 0.03 0.01 0.01 -0.00 48 1 0.00 0.00 0.00 0.06 0.26 0.37 -0.00 -0.02 -0.02 49 1 0.01 0.02 -0.01 0.23 0.57 -0.23 -0.02 -0.04 0.02 50 1 0.00 0.01 0.01 0.02 0.09 0.11 0.00 0.00 0.00 51 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.05 -0.11 0.06 52 1 -0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.04 0.01 -0.08 53 1 -0.00 0.00 -0.00 -0.01 0.03 -0.02 -0.23 0.57 -0.36 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 55 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 56 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.02 57 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.03 58 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 0.09 59 1 0.00 -0.00 0.00 0.00 -0.02 0.02 0.06 -0.27 0.30 60 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.06 0.16 -0.22 61 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.10 -0.02 62 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 63 35 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 65 1 -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 0.00 0.00 68 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 69 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 70 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 72 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 75 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 193 194 195 A A A Frequencies -- 3051.3611 3051.7294 3053.2219 Red. masses -- 1.0684 1.0798 1.0471 Frc consts -- 5.8608 5.9250 5.7513 IR Inten -- 14.6494 18.9435 6.9821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 -0.00 0.01 10 6 -0.01 0.03 -0.03 0.00 -0.02 0.02 -0.00 0.01 -0.01 11 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 12 6 0.01 0.00 0.02 0.01 0.01 0.03 0.00 0.00 0.01 13 1 -0.02 -0.20 -0.04 -0.04 -0.30 -0.06 -0.01 -0.12 -0.02 14 1 -0.04 0.16 -0.24 -0.05 0.20 -0.31 -0.02 0.08 -0.13 15 6 0.01 0.01 -0.03 0.02 0.01 -0.05 0.00 0.00 -0.01 16 1 -0.17 0.07 0.20 -0.32 0.12 0.39 -0.07 0.03 0.08 17 1 0.05 -0.14 0.16 0.07 -0.21 0.25 0.02 -0.05 0.06 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.01 -0.06 0.05 -0.01 0.02 -0.02 0.00 -0.02 0.02 21 6 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 22 1 0.05 -0.01 -0.18 -0.02 0.00 0.06 0.04 -0.01 -0.15 23 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.03 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 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.00 28 1 -0.10 -0.19 -0.23 -0.02 -0.03 -0.04 0.21 0.40 0.49 29 1 -0.15 0.04 0.12 -0.02 0.00 0.02 0.35 -0.08 -0.29 30 1 0.11 -0.07 0.08 0.01 -0.01 0.01 -0.25 0.15 -0.17 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 32 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 33 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 34 6 -0.00 -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 1 -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 0.01 0.01 39 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 40 1 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 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 43 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 44 1 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 -0.03 -0.06 45 1 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.01 46 1 0.00 0.02 0.03 0.00 0.00 0.00 -0.01 -0.04 -0.06 47 1 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 48 1 0.00 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 49 1 0.01 0.03 -0.01 0.00 0.00 -0.00 -0.02 -0.06 0.03 50 1 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.02 0.02 51 1 0.04 0.09 -0.05 -0.00 -0.01 0.00 -0.01 -0.02 0.01 52 1 0.03 -0.01 0.06 -0.00 0.00 -0.01 -0.01 0.00 -0.02 53 1 0.12 -0.28 0.18 -0.05 0.11 -0.07 0.10 -0.23 0.15 54 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 55 1 -0.08 -0.01 -0.04 0.14 0.01 0.07 0.01 0.00 0.00 56 1 0.01 0.10 0.03 -0.02 -0.10 -0.03 0.00 -0.00 -0.00 57 1 0.09 -0.03 -0.08 -0.07 0.02 0.07 -0.01 0.00 0.01 58 1 0.01 -0.07 0.08 -0.03 0.11 -0.14 0.00 -0.01 0.01 59 1 0.08 -0.31 0.35 -0.06 0.26 -0.29 0.02 -0.08 0.09 60 1 -0.08 0.19 -0.26 0.07 -0.18 0.24 -0.02 0.06 -0.08 61 1 -0.01 -0.08 -0.02 0.01 0.08 0.02 -0.00 -0.02 -0.00 62 1 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 63 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 64 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 65 1 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.00 -0.00 0.00 66 1 0.01 0.02 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 67 1 -0.01 0.01 0.02 -0.04 0.03 0.06 -0.01 0.01 0.01 68 1 -0.01 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.01 69 1 -0.03 0.01 0.04 -0.03 0.01 0.05 -0.02 0.01 0.02 70 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 71 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 72 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 73 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 196 197 198 A A A Frequencies -- 3059.0940 3061.7839 3065.0594 Red. masses -- 1.0505 1.0713 1.0670 Frc consts -- 5.7922 5.9170 5.9057 IR Inten -- 4.8758 4.5958 41.9303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 4 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.01 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.01 0.00 -0.02 -0.02 0.00 -0.05 -0.01 -0.00 -0.02 10 6 -0.00 0.00 -0.00 -0.01 0.02 -0.03 -0.00 0.02 -0.02 11 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.03 -0.02 13 1 0.03 0.21 0.05 -0.03 -0.25 -0.05 0.06 0.45 0.10 14 1 0.02 -0.09 0.14 -0.03 0.11 -0.17 0.03 -0.11 0.17 15 6 0.01 0.01 -0.03 -0.01 -0.00 0.03 0.02 0.00 -0.03 16 1 -0.17 0.06 0.20 0.17 -0.06 -0.20 -0.22 0.08 0.26 17 1 0.04 -0.13 0.15 -0.03 0.09 -0.11 0.03 -0.10 0.12 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.02 0.02 0.01 -0.03 0.03 0.01 -0.02 0.02 21 6 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 22 1 -0.01 0.00 0.05 0.02 -0.00 -0.06 0.03 -0.01 -0.09 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 1 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.02 0.02 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.02 0.05 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 29 1 0.04 -0.01 -0.03 -0.01 0.00 0.00 0.01 -0.00 -0.01 30 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 31 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 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 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 46 1 -0.00 -0.01 -0.01 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 -0.02 0.00 48 1 -0.00 -0.00 -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 -0.00 -0.01 0.00 50 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 51 1 -0.03 -0.06 0.03 0.00 0.00 -0.00 0.04 0.09 -0.05 52 1 -0.03 0.01 -0.07 0.01 -0.00 0.03 0.07 -0.01 0.15 53 1 -0.03 0.08 -0.05 -0.01 0.03 -0.02 0.00 -0.01 0.01 54 6 -0.01 -0.02 0.04 0.00 0.00 -0.00 0.01 0.01 -0.02 55 1 -0.36 -0.02 -0.17 -0.02 -0.00 -0.01 0.15 0.01 0.07 56 1 0.06 0.41 0.13 -0.00 -0.01 -0.00 -0.04 -0.24 -0.08 57 1 0.40 -0.14 -0.39 -0.02 0.01 0.02 -0.22 0.08 0.22 58 1 0.01 -0.03 0.04 0.01 -0.07 0.09 0.01 -0.06 0.08 59 1 0.00 -0.01 0.01 0.07 -0.29 0.32 0.05 -0.21 0.23 60 1 0.06 -0.15 0.21 0.15 -0.38 0.51 0.05 -0.12 0.16 61 1 0.01 0.11 0.03 0.04 0.33 0.08 0.02 0.14 0.04 62 1 0.01 -0.00 -0.01 0.02 -0.00 -0.03 0.00 -0.00 -0.01 63 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 64 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 65 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 66 1 0.00 0.01 0.00 0.01 0.03 0.00 0.01 0.03 0.00 67 1 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.02 68 1 0.01 -0.02 0.03 -0.03 0.06 -0.08 0.06 -0.13 0.17 69 1 0.04 -0.02 -0.06 -0.08 0.03 0.11 0.17 -0.07 -0.25 70 1 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.04 -0.07 71 1 -0.00 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.03 -0.00 72 1 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 73 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 75 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 76 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 199 200 201 A A A Frequencies -- 3069.7301 3071.0941 3076.5918 Red. masses -- 1.0628 1.0684 1.1021 Frc consts -- 5.9010 5.9370 6.1462 IR Inten -- 17.5809 21.0526 101.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.04 0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 1 -0.01 -0.11 -0.02 -0.01 -0.10 -0.02 -0.00 -0.02 -0.00 14 1 -0.04 0.15 -0.24 -0.01 0.05 -0.08 0.00 -0.00 0.00 15 6 -0.01 -0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 16 1 0.10 -0.04 -0.12 0.06 -0.02 -0.08 -0.01 0.00 0.01 17 1 -0.02 0.07 -0.09 -0.01 0.03 -0.04 -0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.01 -0.01 21 6 -0.00 0.00 -0.01 0.01 -0.02 0.02 0.00 -0.00 0.01 22 1 -0.01 0.00 0.04 0.02 -0.01 -0.08 0.01 -0.00 -0.04 23 6 0.01 0.01 0.01 -0.04 -0.02 -0.04 -0.01 -0.00 -0.01 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 0.02 -0.02 0.00 -0.04 0.03 0.00 0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 28 1 -0.00 -0.00 -0.00 0.01 0.02 0.03 0.04 0.07 0.09 29 1 -0.02 0.00 0.01 0.05 -0.01 -0.04 0.02 -0.01 -0.02 30 1 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.05 0.03 -0.04 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.01 32 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.03 -0.07 -0.02 33 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 34 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 36 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.04 0.01 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 38 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.04 -0.05 39 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 40 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 41 1 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.07 0.01 0.03 42 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 43 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.03 0.05 -0.01 44 1 0.00 0.01 0.01 -0.01 -0.03 -0.05 0.02 0.11 0.21 45 1 0.01 0.01 -0.00 -0.02 -0.05 0.01 0.09 0.20 -0.05 46 1 0.00 0.01 0.02 -0.02 -0.06 -0.10 0.07 0.26 0.43 47 1 0.02 0.03 -0.01 -0.06 -0.12 0.04 0.26 0.53 -0.17 48 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.16 0.21 49 1 0.01 0.01 -0.01 -0.02 -0.04 0.02 0.11 0.25 -0.10 50 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.04 0.05 51 1 -0.04 -0.10 0.06 0.13 0.31 -0.19 0.02 0.06 -0.03 52 1 -0.09 0.02 -0.20 0.33 -0.06 0.70 0.08 -0.01 0.17 53 1 0.02 -0.04 0.02 -0.08 0.19 -0.12 -0.02 0.04 -0.02 54 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 55 1 -0.01 -0.00 -0.01 -0.06 -0.00 -0.03 -0.02 -0.00 -0.01 56 1 0.01 0.06 0.02 0.01 0.08 0.03 0.00 0.01 0.00 57 1 0.05 -0.02 -0.05 0.10 -0.03 -0.10 0.02 -0.01 -0.02 58 1 -0.00 0.02 -0.02 -0.00 0.02 -0.02 -0.00 0.00 -0.00 59 1 -0.00 0.00 -0.00 -0.01 0.05 -0.06 -0.00 0.01 -0.01 60 1 0.00 -0.01 0.01 -0.01 0.03 -0.04 -0.00 0.01 -0.01 61 1 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 62 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 63 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 6 0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 65 1 0.15 -0.00 0.03 0.05 -0.00 0.01 -0.00 0.00 -0.00 66 1 -0.04 -0.11 -0.02 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 67 1 -0.16 0.13 0.24 -0.05 0.04 0.08 0.00 -0.00 -0.00 68 1 0.15 -0.32 0.42 0.03 -0.07 0.09 0.00 -0.00 0.01 69 1 0.28 -0.11 -0.41 0.05 -0.02 -0.07 0.00 -0.00 -0.00 70 1 -0.07 0.13 -0.23 -0.02 0.03 -0.06 -0.00 0.00 -0.01 71 1 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 72 1 -0.00 0.03 -0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 73 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 74 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 75 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 76 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 202 203 204 A A A Frequencies -- 3077.2311 3082.5290 3083.6508 Red. masses -- 1.0584 1.0687 1.0802 Frc consts -- 5.9051 5.9828 6.0520 IR Inten -- 16.5809 12.6866 24.3203 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 3 6 -0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.01 0.05 -0.04 4 6 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.02 0.02 0.02 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.01 13 1 0.01 0.10 0.02 0.03 0.24 0.06 -0.01 -0.10 -0.02 14 1 0.00 -0.01 0.01 -0.02 0.05 -0.09 -0.02 0.08 -0.13 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 16 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.04 17 1 0.00 -0.00 0.00 -0.01 0.02 -0.03 -0.01 0.02 -0.03 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 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 1 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 -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 1 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 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 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 1 -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 1 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 0.01 0.00 0.00 0.01 0.00 0.00 56 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.01 57 1 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.02 58 1 -0.00 0.01 -0.01 -0.01 0.03 -0.04 0.00 0.00 -0.00 59 1 0.00 -0.02 0.02 0.01 -0.03 0.03 -0.01 0.02 -0.03 60 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 62 1 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 63 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 -0.02 0.01 -0.00 -0.04 0.00 -0.00 0.02 65 1 0.17 -0.00 0.03 0.20 -0.01 0.04 -0.22 0.00 -0.04 66 1 -0.04 -0.11 -0.02 -0.07 -0.22 -0.03 0.05 0.15 0.02 67 1 -0.14 0.12 0.21 -0.30 0.26 0.47 0.17 -0.14 -0.27 68 1 -0.03 0.07 -0.09 -0.08 0.17 -0.21 0.04 -0.09 0.12 69 1 -0.02 0.01 0.03 0.03 -0.01 -0.04 0.23 -0.09 -0.32 70 1 0.03 -0.06 0.10 0.10 -0.21 0.36 0.16 -0.31 0.54 71 1 -0.01 -0.05 -0.01 -0.02 -0.15 -0.03 -0.04 -0.32 -0.07 72 1 -0.00 0.00 -0.00 0.01 -0.06 0.07 0.01 -0.09 0.12 73 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 74 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 75 1 -0.17 0.40 -0.47 0.06 -0.14 0.17 -0.02 0.06 -0.07 76 1 -0.35 0.12 0.53 0.17 -0.06 -0.25 -0.03 0.01 0.05 205 206 207 A A A Frequencies -- 3092.0981 3096.0935 3097.9103 Red. masses -- 1.0962 1.1011 1.0969 Frc consts -- 6.1754 6.2187 6.2026 IR Inten -- 17.7748 6.0419 54.5078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.03 13 1 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.07 0.57 0.14 14 1 -0.00 0.02 -0.03 0.00 -0.00 0.00 -0.10 0.34 -0.55 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 0.04 -0.02 -0.05 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.09 -0.11 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.01 -0.05 0.05 0.00 -0.00 0.00 -0.00 0.01 -0.01 21 6 0.01 0.02 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.24 0.06 0.77 -0.00 0.00 0.00 0.00 -0.00 -0.02 23 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 0.01 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 0.01 0.01 29 1 0.06 -0.01 -0.05 -0.00 0.00 0.00 -0.01 0.00 0.01 30 1 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.01 0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 0.00 0.00 0.00 0.05 0.05 -0.01 0.00 0.00 0.00 36 1 -0.00 -0.00 0.00 -0.17 -0.48 0.15 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.37 0.05 0.15 -0.00 0.00 0.00 38 1 -0.00 -0.00 -0.00 0.00 -0.15 -0.22 -0.00 -0.00 -0.00 39 6 0.00 0.00 -0.00 -0.05 -0.03 0.03 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.08 0.05 -0.09 0.00 -0.00 0.00 41 1 -0.00 0.00 0.00 0.48 -0.07 -0.17 -0.00 0.00 0.00 42 1 -0.00 -0.00 0.00 0.16 0.40 -0.09 -0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 44 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 46 1 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 47 1 0.01 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 48 1 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 0.01 -0.00 50 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 51 1 0.16 0.37 -0.21 -0.00 -0.00 0.00 -0.02 -0.04 0.02 52 1 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.03 53 1 0.11 -0.26 0.15 0.00 -0.00 0.00 -0.00 0.01 -0.00 54 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 55 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.11 0.01 0.05 56 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.06 0.02 57 1 -0.01 0.00 0.01 -0.00 0.00 0.00 0.08 -0.03 -0.08 58 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.08 -0.10 59 1 0.01 -0.03 0.03 0.00 -0.00 0.00 -0.01 0.03 -0.03 60 1 0.02 -0.05 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 -0.00 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.01 62 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 65 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.12 0.00 -0.02 66 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.03 0.10 0.01 67 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.09 -0.16 68 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.04 0.09 -0.12 69 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.05 70 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.04 0.08 -0.13 71 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.06 0.01 72 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 73 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 74 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 75 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 76 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.05 208 209 210 A A A Frequencies -- 3102.2635 3107.1307 3111.3464 Red. masses -- 1.1006 1.1022 1.1003 Frc consts -- 6.2409 6.2693 6.2759 IR Inten -- 76.9420 50.4538 63.7224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 15 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 17 1 -0.00 0.00 -0.00 0.00 0.00 -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 6 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 0.02 -0.02 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 22 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.06 -0.02 -0.19 23 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 24 6 -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 0.03 -0.03 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.06 28 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.15 -0.27 -0.32 29 1 -0.01 0.00 0.00 -0.01 0.00 0.01 0.50 -0.10 -0.39 30 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.06 -0.05 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 33 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 34 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 -0.03 -0.06 -0.01 -0.05 0.03 0.06 -0.00 0.00 0.00 36 1 0.17 0.46 -0.15 0.01 0.06 -0.00 0.00 0.00 -0.00 37 1 0.16 -0.03 -0.06 0.67 -0.07 -0.25 0.01 -0.00 -0.00 38 1 0.01 0.27 0.38 -0.03 -0.38 -0.52 -0.00 -0.00 -0.01 39 6 -0.05 -0.03 0.03 -0.01 -0.01 0.01 -0.00 0.00 -0.00 40 1 -0.07 0.04 -0.07 -0.06 0.04 -0.07 0.00 -0.00 0.01 41 1 0.47 -0.07 -0.16 0.13 -0.02 -0.05 0.01 -0.00 -0.00 42 1 0.16 0.40 -0.08 0.06 0.13 -0.03 0.00 0.00 -0.00 43 1 0.05 0.14 -0.04 0.01 0.03 -0.01 0.00 0.00 -0.00 44 1 0.00 0.03 0.05 -0.00 -0.02 -0.03 -0.00 0.00 0.00 45 1 0.03 0.05 -0.02 -0.00 -0.01 0.00 0.00 0.01 -0.00 46 1 0.00 0.01 0.02 -0.00 -0.01 -0.02 0.00 0.00 0.01 47 1 0.02 0.03 -0.01 -0.00 -0.00 0.00 0.03 0.06 -0.02 48 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 49 1 0.01 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 -0.01 -0.04 -0.05 51 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.14 0.31 -0.17 52 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.13 0.01 -0.26 53 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.12 -0.07 54 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 56 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.02 57 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.02 -0.06 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 59 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 60 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.05 -0.08 61 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.19 0.05 62 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 63 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 64 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 65 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 67 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 68 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.03 69 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.03 70 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 71 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 73 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 74 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 75 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 76 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 211 212 213 A A A Frequencies -- 3112.7124 3113.2521 3116.3268 Red. masses -- 1.1017 1.0989 1.1013 Frc consts -- 6.2894 6.2752 6.3014 IR Inten -- 33.2239 14.0253 8.2514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 4 6 0.01 0.02 -0.08 -0.01 -0.01 0.04 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 -0.04 0.00 -0.00 -0.08 0.00 0.00 0.01 0.00 10 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 13 1 0.02 0.15 0.03 -0.01 -0.06 -0.02 -0.00 -0.00 -0.00 14 1 -0.01 0.02 -0.04 0.00 -0.01 0.01 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 0.00 -0.00 -0.01 17 1 -0.00 0.01 -0.01 0.00 -0.00 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 6 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 0.02 -0.02 21 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 22 1 -0.02 0.00 0.05 -0.02 0.01 0.07 0.07 -0.02 -0.23 23 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.05 24 6 -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 0.05 -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 -0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.04 28 1 0.03 0.06 0.07 0.04 0.08 0.09 0.11 0.21 0.25 29 1 -0.09 0.02 0.07 -0.13 0.03 0.10 -0.30 0.06 0.23 30 1 0.02 -0.01 0.01 0.03 -0.02 0.02 0.07 -0.05 0.04 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 34 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 -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 1 -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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 47 1 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.01 48 1 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 0.01 -0.00 50 1 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.02 0.03 51 1 -0.00 -0.01 0.00 0.01 0.03 -0.01 0.22 0.49 -0.27 52 1 0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.16 0.01 -0.33 53 1 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.06 0.13 -0.07 54 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 55 1 0.03 0.00 0.02 0.03 0.00 0.02 0.05 0.01 0.03 56 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.04 -0.22 -0.07 57 1 0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.16 -0.05 -0.15 58 1 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 59 1 -0.00 0.02 -0.02 -0.01 0.06 -0.07 0.00 -0.01 0.01 60 1 -0.04 0.08 -0.12 -0.08 0.19 -0.27 0.01 -0.03 0.04 61 1 0.04 0.35 0.10 0.09 0.76 0.22 -0.02 -0.13 -0.04 62 1 0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.00 0.00 0.00 63 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 64 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 1 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 66 1 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.02 0.02 0.03 0.02 -0.01 -0.03 -0.00 0.00 0.00 68 1 0.18 -0.37 0.46 -0.08 0.17 -0.21 -0.00 0.00 -0.00 69 1 -0.33 0.14 0.45 0.15 -0.06 -0.21 0.00 -0.00 -0.00 70 1 0.06 -0.11 0.19 -0.03 0.05 -0.09 -0.00 0.00 -0.00 71 1 -0.01 -0.06 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 72 1 0.00 -0.02 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 73 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 74 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 75 1 -0.02 0.04 -0.04 0.02 -0.04 0.04 -0.00 0.00 -0.00 76 1 0.04 -0.02 -0.06 -0.04 0.01 0.06 0.00 -0.00 -0.00 214 215 216 A A A Frequencies -- 3117.0357 3118.8116 3122.0153 Red. masses -- 1.1004 1.1034 1.0991 Frc consts -- 6.2990 6.3235 6.3117 IR Inten -- 47.6053 19.9414 40.7926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.02 0.02 -0.09 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 13 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.04 0.01 14 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.06 -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 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 17 1 0.00 -0.00 0.00 0.00 -0.00 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 6 -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 0.01 -0.01 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 22 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.10 23 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 24 6 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 0.02 -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 0.01 -0.01 -0.01 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.04 0.05 29 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 0.02 0.07 30 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.02 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.05 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.00 -0.03 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 6 -0.06 0.05 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 0.47 -0.36 0.64 0.00 -0.00 0.01 0.01 -0.00 0.01 41 1 0.38 -0.04 -0.15 0.00 -0.00 -0.00 0.01 -0.00 -0.00 42 1 -0.10 -0.18 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 0.00 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 1 0.01 0.04 0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 47 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 48 1 0.00 0.01 0.01 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 0.01 0.01 51 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.08 0.19 -0.10 52 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.06 0.01 -0.12 53 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.09 -0.05 54 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.05 -0.03 55 1 0.01 0.00 0.00 -0.03 -0.00 -0.01 -0.40 -0.04 -0.20 56 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.09 0.47 0.14 57 1 0.00 -0.00 -0.00 -0.02 0.01 0.02 -0.44 0.14 0.44 58 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 59 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.04 -0.05 60 1 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 61 1 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 0.02 0.01 62 1 0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.00 0.00 0.00 63 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 64 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 65 1 0.00 -0.00 0.00 -0.08 -0.00 -0.02 -0.01 0.00 -0.00 66 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 67 1 0.00 -0.00 -0.00 -0.04 0.04 0.07 0.01 -0.01 -0.01 68 1 0.00 -0.00 0.00 0.03 -0.05 0.07 0.00 0.00 -0.00 69 1 -0.00 0.00 0.00 -0.04 0.02 0.05 -0.01 0.00 0.01 70 1 0.00 -0.00 0.00 0.01 -0.02 0.05 -0.00 0.00 -0.00 71 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 72 1 -0.00 0.00 -0.00 0.00 -0.06 0.07 -0.00 0.00 -0.00 73 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 74 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 75 1 -0.00 0.00 -0.00 0.20 -0.45 0.50 -0.01 0.02 -0.02 76 1 0.00 -0.00 -0.00 -0.38 0.14 0.54 0.01 -0.01 -0.02 217 218 219 A A A Frequencies -- 3131.2290 3141.4388 3153.8885 Red. masses -- 1.1003 1.0983 1.0911 Frc consts -- 6.3561 6.3861 6.3946 IR Inten -- 55.5786 18.3488 19.7876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 14 1 0.02 -0.07 0.11 -0.00 0.01 -0.02 -0.01 0.02 -0.04 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 0.00 0.00 -0.00 -0.00 17 1 0.00 -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 6 -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 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 0.01 -0.00 -0.04 -0.00 0.00 0.01 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 6 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 -0.02 0.01 -0.01 -0.08 0.03 -0.03 -0.00 0.00 -0.00 28 1 0.02 0.04 0.05 0.05 0.13 0.15 -0.00 -0.00 -0.00 29 1 0.07 -0.01 -0.06 0.24 -0.05 -0.21 -0.00 0.00 0.00 30 1 0.18 -0.11 0.12 0.63 -0.41 0.45 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 -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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 47 1 0.01 0.01 -0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 48 1 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 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 51 1 0.03 0.07 -0.04 -0.01 -0.03 0.01 -0.00 -0.00 0.00 52 1 -0.02 0.00 -0.04 0.01 -0.00 0.02 -0.00 0.00 -0.00 53 1 -0.02 0.04 -0.03 0.01 -0.01 0.01 0.00 -0.00 0.00 54 6 -0.06 -0.05 -0.04 0.02 0.01 0.01 0.00 0.00 0.00 55 1 0.64 0.03 0.30 -0.19 -0.01 -0.09 -0.01 -0.00 -0.00 56 1 0.08 0.58 0.18 -0.02 -0.15 -0.05 -0.00 -0.01 -0.00 57 1 -0.03 -0.01 0.01 -0.05 0.02 0.06 0.00 0.00 0.00 58 1 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 59 1 0.01 -0.04 0.05 -0.00 0.01 -0.01 0.01 -0.02 0.02 60 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 61 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 62 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.02 63 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 64 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.04 0.02 65 1 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.77 -0.00 0.18 66 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.13 -0.33 -0.04 67 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.22 -0.20 -0.37 68 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 69 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 70 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.06 71 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 72 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 73 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 74 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 75 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.07 0.08 76 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.03 220 221 222 A A A Frequencies -- 3156.1797 3186.2170 3742.7701 Red. masses -- 1.0876 1.0998 1.0662 Frc consts -- 6.3830 6.5782 8.8000 IR Inten -- 3.7185 17.3729 13.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 0.05 -0.01 -0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 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 6 -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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 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 1 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 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 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 1 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 1 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 1 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 1 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 56 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 57 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 59 1 -0.00 0.00 -0.00 -0.01 0.03 -0.04 -0.00 0.00 -0.00 60 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 1 0.01 0.04 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 62 1 -0.57 0.08 0.81 0.01 -0.00 -0.01 0.00 0.00 -0.00 63 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 64 6 -0.00 0.00 0.00 -0.05 -0.07 -0.02 -0.00 0.00 0.00 65 1 0.02 -0.00 0.01 0.45 -0.02 0.10 0.00 -0.00 -0.00 66 1 -0.00 -0.00 0.00 0.26 0.82 0.10 0.00 0.00 -0.00 67 1 0.01 -0.01 -0.01 -0.08 0.05 0.10 -0.00 -0.00 0.00 68 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 69 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 70 1 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.00 -0.00 0.00 71 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 72 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 73 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.06 -0.01 74 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.26 0.94 0.21 75 1 0.00 -0.01 0.01 0.01 -0.03 0.03 0.00 0.00 -0.00 76 1 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 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 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 35 and mass 78.91834 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 1 and mass 1.00783 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 8 and mass 15.99491 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 1 and mass 1.00783 Molecular mass: 544.19154 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 8171.124353 42530.633644 45439.700597 X 0.999963 0.003504 0.007903 Y -0.004049 0.997534 0.070070 Z -0.007638 -0.070099 0.997511 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01060 0.00204 0.00191 Rotational constants (GHZ): 0.22087 0.04243 0.03972 Zero-point vibrational energy 1818714.9 (Joules/Mol) 434.68330 (Kcal/Mol) Warning -- explicit consideration of 56 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.60 27.20 33.52 59.59 80.23 (Kelvin) 96.91 122.90 129.04 137.14 148.78 172.24 177.66 192.15 195.11 205.13 229.12 254.88 279.53 292.25 319.71 327.15 335.68 339.44 359.21 366.68 379.58 384.51 405.31 409.45 414.39 423.37 434.49 440.61 463.83 477.67 494.19 500.47 529.36 550.74 555.41 593.88 619.24 626.64 633.19 655.27 676.75 686.90 689.75 704.81 732.25 764.85 787.89 808.87 843.16 868.68 889.96 916.78 952.72 1005.67 1046.74 1078.02 1090.13 1159.84 1180.19 1183.91 1194.92 1213.81 1218.63 1226.97 1263.83 1300.26 1312.90 1335.67 1349.53 1355.24 1361.03 1370.11 1381.59 1391.60 1399.82 1408.39 1416.45 1428.98 1441.33 1444.64 1456.83 1468.54 1484.68 1492.07 1513.98 1521.24 1528.32 1533.77 1539.93 1555.02 1569.64 1578.72 1589.55 1601.77 1618.64 1640.37 1643.39 1647.14 1666.20 1679.13 1685.48 1688.82 1707.41 1730.31 1735.05 1740.64 1745.06 1761.06 1781.07 1783.72 1793.83 1802.57 1819.12 1828.13 1837.35 1845.58 1860.34 1879.14 1885.10 1891.11 1900.91 1905.71 1920.00 1925.52 1941.34 1947.39 1954.35 1956.30 1962.76 1967.60 1975.06 1982.28 1993.17 1997.97 2002.40 2006.54 2018.59 2022.47 2024.40 2032.09 2038.15 2046.50 2048.58 2057.55 2060.62 2078.87 2084.70 2085.40 2091.35 2098.82 2168.25 2170.99 2173.63 2176.10 2177.26 2181.26 2187.37 2189.82 2194.93 2196.72 2199.67 2205.55 2208.56 2209.64 2211.36 2216.32 2218.23 2219.58 2225.42 2227.97 2234.44 4275.65 4306.97 4317.27 4318.38 4327.91 4334.35 4344.69 4358.85 4360.08 4360.92 4365.57 4369.00 4371.64 4373.89 4380.64 4387.28 4390.23 4390.76 4392.91 4401.35 4405.22 4409.94 4416.66 4418.62 4426.53 4427.45 4435.07 4436.69 4448.84 4454.59 4457.20 4463.47 4470.47 4476.53 4478.50 4479.28 4483.70 4484.72 4487.27 4491.88 4505.14 4519.83 4537.74 4541.04 4584.26 5385.01 Zero-point correction= 0.692712 (Hartree/Particle) Thermal correction to Energy= 0.725104 Thermal correction to Enthalpy= 0.726049 Thermal correction to Gibbs Free Energy= 0.628759 Sum of electronic and zero-point Energies= -6274.553674 Sum of electronic and thermal Energies= -6274.521282 Sum of electronic and thermal Enthalpies= -6274.520338 Sum of electronic and thermal Free Energies= -6274.617627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 455.010 128.045 204.763 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.768 Rotational 0.889 2.981 37.999 Vibrational 453.232 122.083 121.997 Vibration 1 0.593 1.986 7.204 Vibration 2 0.593 1.986 6.746 Vibration 3 0.593 1.985 6.331 Vibration 4 0.594 1.981 5.190 Vibration 5 0.596 1.975 4.602 Vibration 6 0.598 1.970 4.229 Vibration 7 0.601 1.959 3.762 Vibration 8 0.602 1.956 3.667 Vibration 9 0.603 1.953 3.548 Vibration 10 0.605 1.946 3.389 Vibration 11 0.609 1.933 3.105 Vibration 12 0.610 1.929 3.045 Vibration 13 0.613 1.920 2.894 Vibration 14 0.613 1.918 2.865 Vibration 15 0.616 1.911 2.769 Vibration 16 0.621 1.892 2.559 Vibration 17 0.628 1.870 2.358 Vibration 18 0.635 1.848 2.187 Vibration 19 0.639 1.835 2.105 Vibration 20 0.648 1.807 1.941 Vibration 21 0.651 1.799 1.900 Vibration 22 0.654 1.790 1.853 Vibration 23 0.655 1.786 1.833 Vibration 24 0.662 1.763 1.733 Vibration 25 0.665 1.755 1.697 Vibration 26 0.670 1.739 1.636 Vibration 27 0.672 1.733 1.614 Vibration 28 0.681 1.708 1.523 Vibration 29 0.683 1.702 1.506 Vibration 30 0.685 1.696 1.486 Vibration 31 0.689 1.684 1.449 Vibration 32 0.694 1.670 1.406 Vibration 33 0.697 1.662 1.383 Vibration 34 0.707 1.631 1.298 Vibration 35 0.714 1.612 1.250 Vibration 36 0.722 1.589 1.196 Vibration 37 0.725 1.580 1.176 Vibration 38 0.741 1.538 1.088 Vibration 39 0.752 1.507 1.028 Vibration 40 0.755 1.500 1.015 Vibration 41 0.777 1.443 0.917 Vibration 42 0.792 1.404 0.857 Vibration 43 0.796 1.393 0.841 Vibration 44 0.800 1.383 0.826 Vibration 45 0.814 1.349 0.780 Vibration 46 0.827 1.316 0.737 Vibration 47 0.834 1.300 0.717 Vibration 48 0.836 1.296 0.712 Vibration 49 0.846 1.273 0.684 Vibration 50 0.864 1.230 0.636 Vibration 51 0.887 1.180 0.584 Vibration 52 0.903 1.145 0.549 Vibration 53 0.918 1.113 0.519 Vibration 54 0.943 1.062 0.474 Vibration 55 0.962 1.024 0.443 Vibration 56 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.618397-289 -289.208732 -665.927716 Total V=0 0.260830D+30 29.416358 67.733667 Vib (Bot) 0.275506-305 -305.559869 -703.577600 Vib (Bot) 1 0.138022D+02 1.139950 2.624831 Vib (Bot) 2 0.109559D+02 1.039650 2.393882 Vib (Bot) 3 0.889111D+01 0.948956 2.185052 Vib (Bot) 4 0.499481D+01 0.698519 1.608400 Vib (Bot) 5 0.370507D+01 0.568796 1.309702 Vib (Bot) 6 0.306307D+01 0.486157 1.119417 Vib (Bot) 7 0.240878D+01 0.381797 0.879120 Vib (Bot) 8 0.229258D+01 0.360324 0.829678 Vib (Bot) 9 0.215504D+01 0.333455 0.767809 Vib (Bot) 10 0.198327D+01 0.297381 0.684744 Vib (Bot) 11 0.170721D+01 0.232287 0.534860 Vib (Bot) 12 0.165361D+01 0.218433 0.502961 Vib (Bot) 13 0.152509D+01 0.183295 0.422052 Vib (Bot) 14 0.150122D+01 0.176444 0.406277 Vib (Bot) 15 0.142521D+01 0.153880 0.354321 Vib (Bot) 16 0.126978D+01 0.103728 0.238843 Vib (Bot) 17 0.113489D+01 0.054954 0.126536 Vib (Bot) 18 0.102852D+01 0.012214 0.028125 Vib (Bot) 19 0.980455D+00 -0.008572 -0.019739 Vib (Bot) 20 0.889324D+00 -0.050940 -0.117294 Vib (Bot) 21 0.867206D+00 -0.061878 -0.142479 Vib (Bot) 22 0.842972D+00 -0.074187 -0.170822 Vib (Bot) 23 0.832664D+00 -0.079530 -0.183125 Vib (Bot) 24 0.781860D+00 -0.106871 -0.246080 Vib (Bot) 25 0.764049D+00 -0.116879 -0.269124 Vib (Bot) 26 0.734824D+00 -0.133817 -0.308125 Vib (Bot) 27 0.724170D+00 -0.140160 -0.322730 Vib (Bot) 28 0.681876D+00 -0.166295 -0.382907 Vib (Bot) 29 0.673956D+00 -0.171369 -0.394591 Vib (Bot) 30 0.664692D+00 -0.177379 -0.408431 Vib (Bot) 31 0.648367D+00 -0.188179 -0.433299 Vib (Bot) 32 0.629048D+00 -0.201316 -0.463548 Vib (Bot) 33 0.618801D+00 -0.208449 -0.479972 Vib (Bot) 34 0.582279D+00 -0.234869 -0.540806 Vib (Bot) 35 0.562097D+00 -0.250189 -0.576081 Vib (Bot) 36 0.539410D+00 -0.268081 -0.617278 Vib (Bot) 37 0.531144D+00 -0.274788 -0.632723 Vib (Bot) 38 0.495523D+00 -0.304936 -0.702141 Vib (Bot) 39 0.471421D+00 -0.326591 -0.752004 Vib (Bot) 40 0.466391D+00 -0.331250 -0.762731 Vib (Bot) 41 0.427734D+00 -0.368826 -0.849254 Vib (Bot) 42 0.404707D+00 -0.392859 -0.904591 Vib (Bot) 43 0.398324D+00 -0.399764 -0.920491 Vib (Bot) 44 0.392783D+00 -0.405848 -0.934498 Vib (Bot) 45 0.374871D+00 -0.426118 -0.981173 Vib (Bot) 46 0.358493D+00 -0.445519 -1.025845 Vib (Bot) 47 0.351084D+00 -0.454588 -1.046728 Vib (Bot) 48 0.349047D+00 -0.457116 -1.052549 Vib (Bot) 49 0.338508D+00 -0.470430 -1.083206 Vib (Bot) 50 0.320362D+00 -0.494359 -1.138304 Vib (Bot) 51 0.300397D+00 -0.522304 -1.202650 Vib (Bot) 52 0.287234D+00 -0.541763 -1.247456 Vib (Bot) 53 0.275868D+00 -0.559299 -1.287834 Vib (Bot) 54 0.258457D+00 -0.587611 -1.353025 Vib (Bot) 55 0.246356D+00 -0.608437 -1.400977 Vib (Bot) 56 0.236785D+00 -0.625645 -1.440602 Vib (V=0) 0.116204D+14 13.065221 30.083783 Vib (V=0) 1 0.143113D+02 1.155679 2.661049 Vib (V=0) 2 0.114673D+02 1.059463 2.439504 Vib (V=0) 3 0.940516D+01 0.973366 2.241258 Vib (V=0) 4 0.551977D+01 0.741921 1.708337 Vib (V=0) 5 0.423866D+01 0.627228 1.444246 Vib (V=0) 6 0.360361D+01 0.556738 1.281936 Vib (V=0) 7 0.296013D+01 0.471310 1.085232 Vib (V=0) 8 0.284647D+01 0.454307 1.046080 Vib (V=0) 9 0.271228D+01 0.433335 0.997791 Vib (V=0) 10 0.254532D+01 0.405743 0.934257 Vib (V=0) 11 0.227892D+01 0.357729 0.823703 Vib (V=0) 12 0.222755D+01 0.347827 0.800902 Vib (V=0) 13 0.210496D+01 0.323244 0.744296 Vib (V=0) 14 0.208229D+01 0.318542 0.733470 Vib (V=0) 15 0.201037D+01 0.303277 0.698321 Vib (V=0) 16 0.186468D+01 0.270603 0.623087 Vib (V=0) 17 0.174015D+01 0.240587 0.553972 Vib (V=0) 18 0.164362D+01 0.215801 0.496900 Vib (V=0) 19 0.160059D+01 0.204279 0.470370 Vib (V=0) 20 0.152024D+01 0.181913 0.418871 Vib (V=0) 21 0.150102D+01 0.176387 0.406147 Vib (V=0) 22 0.148010D+01 0.170292 0.392111 Vib (V=0) 23 0.147125D+01 0.167687 0.386113 Vib (V=0) 24 0.142806D+01 0.154748 0.356320 Vib (V=0) 25 0.141311D+01 0.150176 0.345793 Vib (V=0) 26 0.138880D+01 0.142640 0.328440 Vib (V=0) 27 0.138001D+01 0.139883 0.322092 Vib (V=0) 28 0.134555D+01 0.128900 0.296803 Vib (V=0) 29 0.133918D+01 0.126838 0.292055 Vib (V=0) 30 0.133175D+01 0.124424 0.286497 Vib (V=0) 31 0.131877D+01 0.120168 0.276697 Vib (V=0) 32 0.130356D+01 0.115129 0.265095 Vib (V=0) 33 0.129556D+01 0.112457 0.258942 Vib (V=0) 34 0.126750D+01 0.102946 0.237043 Vib (V=0) 35 0.125230D+01 0.097708 0.224981 Vib (V=0) 36 0.123550D+01 0.091844 0.211478 Vib (V=0) 37 0.122946D+01 0.089715 0.206576 Vib (V=0) 38 0.120395D+01 0.080608 0.185606 Vib (V=0) 39 0.118720D+01 0.074522 0.171594 Vib (V=0) 40 0.118375D+01 0.073262 0.168691 Vib (V=0) 41 0.115799D+01 0.063706 0.146689 Vib (V=0) 42 0.114326D+01 0.058146 0.133887 Vib (V=0) 43 0.113927D+01 0.056625 0.130385 Vib (V=0) 44 0.113583D+01 0.055313 0.127363 Vib (V=0) 45 0.112492D+01 0.051123 0.117714 Vib (V=0) 46 0.111524D+01 0.047367 0.109068 Vib (V=0) 47 0.111095D+01 0.045695 0.105216 Vib (V=0) 48 0.110978D+01 0.045238 0.104163 Vib (V=0) 49 0.110381D+01 0.042895 0.098769 Vib (V=0) 50 0.109383D+01 0.038949 0.089684 Vib (V=0) 51 0.108330D+01 0.034749 0.080012 Vib (V=0) 52 0.107663D+01 0.032067 0.073837 Vib (V=0) 53 0.107105D+01 0.029811 0.068643 Vib (V=0) 54 0.106285D+01 0.026472 0.060954 Vib (V=0) 55 0.105740D+01 0.024238 0.055810 Vib (V=0) 56 0.105323D+01 0.022525 0.051865 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.498978D+09 8.698082 20.028073 Rotational 0.449837D+08 7.653055 17.621811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011421 0.000018829 0.000002582 2 6 0.000005489 0.000015589 -0.000002723 3 6 -0.000002254 -0.000011295 0.000009946 4 6 -0.000004231 0.000004045 -0.000000666 5 6 -0.000003005 0.000016672 0.000002970 6 6 0.000018537 -0.000053655 0.000000730 7 35 -0.000012882 0.000005877 0.000021250 8 6 -0.000007289 0.000049707 0.000013993 9 6 0.000005960 0.000011418 0.000023680 10 6 -0.000006071 -0.000000261 -0.000002063 11 6 -0.000004723 -0.000000452 -0.000014686 12 6 -0.000002470 -0.000007976 -0.000012828 13 1 -0.000000386 -0.000000422 0.000004806 14 1 0.000003553 0.000006589 0.000001149 15 6 0.000005514 0.000006516 -0.000006008 16 1 -0.000002022 -0.000002383 0.000001403 17 1 0.000000818 0.000002744 0.000001459 18 6 -0.000004619 0.000000683 0.000004096 19 6 -0.000000908 -0.000012107 0.000009594 20 1 0.000000295 0.000002318 0.000001509 21 6 -0.000002129 -0.000000433 -0.000000015 22 1 -0.000000333 0.000001410 0.000001643 23 6 -0.000003338 0.000002047 -0.000002873 24 6 0.000005312 0.000002457 -0.000001310 25 1 -0.000000696 0.000000853 0.000000241 26 6 -0.000001977 0.000001268 0.000000758 27 6 0.000000145 0.000000019 -0.000001771 28 1 -0.000001050 0.000000715 -0.000000372 29 1 -0.000000507 0.000000532 -0.000000831 30 1 -0.000000064 0.000001833 -0.000000333 31 6 -0.000000511 -0.000001162 0.000000269 32 6 -0.000000174 -0.000000195 -0.000000225 33 6 0.000000398 -0.000000391 0.000000095 34 6 0.000000277 0.000000061 -0.000000065 35 6 0.000000504 -0.000000378 0.000000329 36 1 0.000000751 -0.000000478 0.000000466 37 1 0.000000508 -0.000000347 0.000000137 38 1 0.000000293 -0.000000132 0.000000573 39 6 0.000000787 -0.000000682 -0.000000332 40 1 0.000000391 -0.000000430 -0.000000782 41 1 0.000000561 -0.000000601 -0.000000540 42 1 0.000000753 -0.000000652 -0.000000318 43 1 0.000000009 -0.000000052 -0.000000188 44 1 0.000000112 -0.000000026 0.000000417 45 1 0.000000428 -0.000000259 0.000000360 46 1 0.000000150 -0.000000193 -0.000000507 47 1 -0.000000291 -0.000000161 -0.000000443 48 1 -0.000000317 0.000000554 0.000000362 49 1 0.000000133 -0.000000245 0.000000192 50 1 0.000000271 -0.000000305 0.000000272 51 1 -0.000000762 0.000000532 0.000001190 52 1 0.000000272 0.000000884 0.000001044 53 1 0.000000152 0.000000301 -0.000000082 54 6 0.000004199 -0.000005094 -0.000002818 55 1 -0.000002394 -0.000000638 0.000000645 56 1 -0.000002226 0.000000660 0.000000726 57 1 -0.000000907 0.000001191 -0.000000058 58 1 0.000005058 0.000000323 0.000002636 59 1 -0.000002005 -0.000006910 -0.000001571 60 1 -0.000012023 -0.000005453 -0.000021565 61 1 0.000008980 0.000001547 0.000000434 62 1 0.000001630 -0.000012494 -0.000008862 63 35 -0.000001853 -0.000011495 -0.000010064 64 6 0.000007713 -0.000009268 -0.000010270 65 1 -0.000001706 0.000002012 0.000002608 66 1 -0.000000463 0.000000094 -0.000001444 67 1 -0.000005155 -0.000001883 -0.000001269 68 1 0.000003171 -0.000002193 -0.000000831 69 1 0.000004535 -0.000001863 0.000004372 70 1 -0.000000842 0.000003889 -0.000000916 71 1 0.000000781 -0.000000595 -0.000002419 72 1 -0.000005057 0.000001774 -0.000003801 73 8 -0.000018978 -0.000006463 -0.000000798 74 1 0.000014973 -0.000002488 0.000002972 75 1 0.000002424 -0.000000102 -0.000005553 76 1 -0.000000645 -0.000003332 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053655 RMS 0.000007325 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020409 RMS 0.000003316 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00151 0.00167 0.00194 0.00203 0.00230 Eigenvalues --- 0.00249 0.00261 0.00288 0.00295 0.00317 Eigenvalues --- 0.00357 0.00399 0.00434 0.00465 0.00622 Eigenvalues --- 0.00701 0.00785 0.00994 0.01351 0.01457 Eigenvalues --- 0.01531 0.01700 0.01963 0.01994 0.02283 Eigenvalues --- 0.02391 0.02754 0.02999 0.03242 0.03364 Eigenvalues --- 0.03437 0.03583 0.03732 0.03793 0.03872 Eigenvalues --- 0.03920 0.03946 0.03959 0.03986 0.04006 Eigenvalues --- 0.04018 0.04027 0.04053 0.04087 0.04106 Eigenvalues --- 0.04129 0.04165 0.04248 0.04291 0.04349 Eigenvalues --- 0.04371 0.04428 0.04497 0.04533 0.04556 Eigenvalues --- 0.04602 0.04647 0.04672 0.04724 0.04771 Eigenvalues --- 0.04775 0.04784 0.04820 0.04865 0.04900 Eigenvalues --- 0.04927 0.04975 0.05042 0.05088 0.05113 Eigenvalues --- 0.05135 0.05287 0.05475 0.05525 0.05671 Eigenvalues --- 0.05781 0.05884 0.06154 0.06237 0.06445 Eigenvalues --- 0.06470 0.06598 0.06837 0.06951 0.07121 Eigenvalues --- 0.07183 0.07192 0.07205 0.07339 0.07469 Eigenvalues --- 0.07648 0.07666 0.07703 0.07779 0.07863 Eigenvalues --- 0.08448 0.08888 0.09394 0.09417 0.09492 Eigenvalues --- 0.09770 0.09874 0.10177 0.10507 0.11373 Eigenvalues --- 0.11894 0.11930 0.12055 0.12303 0.12345 Eigenvalues --- 0.12348 0.12423 0.12767 0.12773 0.12842 Eigenvalues --- 0.13223 0.13440 0.13692 0.13838 0.13993 Eigenvalues --- 0.14312 0.14515 0.14656 0.14956 0.15208 Eigenvalues --- 0.15238 0.15289 0.15420 0.15697 0.15976 Eigenvalues --- 0.16845 0.17274 0.17365 0.17541 0.17950 Eigenvalues --- 0.18147 0.18362 0.18871 0.19077 0.19742 Eigenvalues --- 0.19871 0.20215 0.20719 0.21530 0.21948 Eigenvalues --- 0.22122 0.22326 0.22815 0.22945 0.23252 Eigenvalues --- 0.24087 0.24369 0.25176 0.25602 0.25766 Eigenvalues --- 0.25974 0.26120 0.26356 0.26885 0.26983 Eigenvalues --- 0.27132 0.27199 0.27344 0.27872 0.27948 Eigenvalues --- 0.28330 0.28373 0.28662 0.29019 0.29552 Eigenvalues --- 0.30052 0.30164 0.30518 0.31507 0.31517 Eigenvalues --- 0.31702 0.32104 0.32172 0.32340 0.32413 Eigenvalues --- 0.32486 0.32515 0.32574 0.32732 0.32750 Eigenvalues --- 0.32922 0.32980 0.33174 0.33228 0.33245 Eigenvalues --- 0.33266 0.33309 0.33382 0.33423 0.33507 Eigenvalues --- 0.33535 0.33568 0.33622 0.33681 0.33694 Eigenvalues --- 0.33843 0.33849 0.33873 0.33887 0.34005 Eigenvalues --- 0.34038 0.34179 0.34298 0.34378 0.34428 Eigenvalues --- 0.34449 0.34504 0.34634 0.34659 0.34673 Eigenvalues --- 0.35010 0.35216 0.35439 0.35452 0.36306 Eigenvalues --- 0.37365 0.50448 Angle between quadratic step and forces= 68.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022604 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89476 -0.00000 0.00000 -0.00001 -0.00001 2.89475 R2 2.89235 -0.00002 0.00000 -0.00010 -0.00010 2.89225 R3 2.06909 0.00000 0.00000 0.00001 0.00001 2.06910 R4 2.06879 0.00000 0.00000 0.00000 0.00000 2.06880 R5 2.90007 -0.00000 0.00000 -0.00001 -0.00001 2.90006 R6 2.07559 0.00000 0.00000 0.00001 0.00001 2.07560 R7 2.70099 0.00001 0.00000 0.00003 0.00003 2.70102 R8 2.91105 0.00000 0.00000 0.00003 0.00003 2.91108 R9 2.07202 -0.00000 0.00000 -0.00001 -0.00001 2.07202 R10 2.07723 -0.00000 0.00000 0.00000 0.00000 2.07723 R11 2.93966 0.00001 0.00000 0.00003 0.00003 2.93969 R12 2.06927 -0.00000 0.00000 -0.00001 -0.00001 2.06926 R13 2.06880 0.00001 0.00000 0.00002 0.00002 2.06881 R14 2.95998 -0.00000 0.00000 -0.00005 -0.00005 2.95994 R15 2.96476 0.00000 0.00000 -0.00001 -0.00001 2.96474 R16 2.94570 0.00001 0.00000 0.00006 0.00006 2.94576 R17 3.95290 0.00002 0.00000 0.00033 0.00033 3.95323 R18 2.90192 0.00002 0.00000 -0.00000 -0.00000 2.90192 R19 2.88671 -0.00000 0.00000 -0.00004 -0.00004 2.88667 R20 2.05674 -0.00000 0.00000 -0.00002 -0.00002 2.05672 R21 3.82248 0.00002 0.00000 0.00029 0.00029 3.82277 R22 2.90356 -0.00001 0.00000 -0.00003 -0.00003 2.90353 R23 2.07355 -0.00001 0.00000 -0.00002 -0.00002 2.07353 R24 2.06712 -0.00000 0.00000 0.00000 0.00000 2.06712 R25 2.94955 -0.00001 0.00000 -0.00006 -0.00006 2.94949 R26 2.90045 -0.00001 0.00000 -0.00003 -0.00003 2.90042 R27 2.07355 0.00001 0.00000 0.00002 0.00002 2.07357 R28 2.92569 0.00000 0.00000 0.00001 0.00001 2.92570 R29 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07650 R30 2.07089 0.00001 0.00000 0.00002 0.00002 2.07091 R31 2.07086 -0.00000 0.00000 -0.00001 -0.00001 2.07085 R32 2.91723 0.00000 0.00000 0.00002 0.00002 2.91725 R33 2.07630 -0.00000 0.00000 -0.00001 -0.00001 2.07630 R34 2.07870 0.00000 0.00000 0.00001 0.00001 2.07870 R35 2.90673 -0.00001 0.00000 -0.00002 -0.00002 2.90671 R36 2.93216 0.00000 0.00000 -0.00001 -0.00001 2.93215 R37 2.94900 0.00000 0.00000 0.00001 0.00001 2.94902 R38 2.91814 0.00000 0.00000 0.00002 0.00002 2.91816 R39 2.08471 0.00000 0.00000 0.00001 0.00001 2.08472 R40 2.91177 0.00000 0.00000 0.00002 0.00002 2.91178 R41 2.06912 -0.00000 0.00000 -0.00000 -0.00000 2.06912 R42 2.94918 0.00000 0.00000 -0.00000 -0.00000 2.94918 R43 2.07337 0.00000 0.00000 0.00000 0.00000 2.07337 R44 2.94855 0.00000 0.00000 0.00000 0.00000 2.94855 R45 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R46 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 R47 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 R48 2.94277 -0.00000 0.00000 -0.00001 -0.00001 2.94276 R49 2.91031 0.00000 0.00000 0.00000 0.00000 2.91031 R50 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92450 R51 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 R52 2.07303 0.00000 0.00000 0.00000 0.00000 2.07304 R53 2.06939 0.00000 0.00000 -0.00000 -0.00000 2.06939 R54 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R55 2.90212 -0.00000 0.00000 -0.00000 -0.00000 2.90211 R56 2.08060 0.00000 0.00000 0.00000 0.00000 2.08061 R57 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 R58 2.90250 -0.00000 0.00000 -0.00000 -0.00000 2.90250 R59 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 R60 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 R61 2.91364 0.00000 0.00000 0.00000 0.00000 2.91364 R62 2.07895 -0.00000 0.00000 -0.00000 -0.00000 2.07895 R63 2.08098 0.00000 0.00000 0.00000 0.00000 2.08098 R64 2.90298 -0.00000 0.00000 -0.00000 -0.00000 2.90298 R65 2.90351 0.00000 0.00000 0.00000 0.00000 2.90351 R66 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 R67 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 R68 2.07224 -0.00000 0.00000 -0.00000 -0.00000 2.07224 R69 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 R70 2.06969 -0.00000 0.00000 -0.00000 -0.00000 2.06969 R71 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 R72 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R73 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R74 2.06817 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R75 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R76 2.06120 -0.00000 0.00000 -0.00000 -0.00000 2.06120 R77 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R78 2.06879 -0.00000 0.00000 -0.00001 -0.00001 2.06878 R79 1.83264 0.00000 0.00000 0.00002 0.00002 1.83265 A1 1.97989 0.00000 0.00000 -0.00003 -0.00003 1.97986 A2 1.89670 0.00001 0.00000 0.00004 0.00004 1.89674 A3 1.91154 -0.00000 0.00000 0.00001 0.00001 1.91155 A4 1.89497 -0.00000 0.00000 -0.00003 -0.00003 1.89494 A5 1.91819 0.00000 0.00000 0.00004 0.00004 1.91823 A6 1.85842 -0.00000 0.00000 -0.00003 -0.00003 1.85840 A7 1.95460 0.00000 0.00000 -0.00003 -0.00003 1.95457 A8 1.88725 -0.00000 0.00000 -0.00001 -0.00001 1.88724 A9 1.84824 0.00000 0.00000 0.00001 0.00001 1.84825 A10 1.90613 0.00000 0.00000 0.00005 0.00005 1.90618 A11 1.94816 -0.00000 0.00000 0.00001 0.00001 1.94817 A12 1.91792 -0.00000 0.00000 -0.00003 -0.00003 1.91789 A13 1.98036 -0.00000 0.00000 0.00001 0.00001 1.98037 A14 1.88089 0.00000 0.00000 0.00000 0.00000 1.88090 A15 1.90781 0.00000 0.00000 0.00002 0.00002 1.90782 A16 1.92886 0.00000 0.00000 -0.00004 -0.00004 1.92882 A17 1.90600 0.00000 0.00000 -0.00002 -0.00002 1.90597 A18 1.85567 0.00000 0.00000 0.00003 0.00003 1.85570 A19 1.97299 -0.00000 0.00000 0.00002 0.00002 1.97301 A20 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A21 1.89454 -0.00000 0.00000 -0.00003 -0.00003 1.89451 A22 1.90870 -0.00000 0.00000 -0.00001 -0.00001 1.90869 A23 1.90405 0.00000 0.00000 0.00003 0.00003 1.90407 A24 1.86422 -0.00000 0.00000 -0.00000 -0.00000 1.86422 A25 1.88041 -0.00000 0.00000 0.00000 0.00000 1.88041 A26 1.95200 0.00000 0.00000 0.00002 0.00002 1.95202 A27 1.86909 0.00000 0.00000 0.00000 0.00000 1.86909 A28 1.91348 0.00000 0.00000 0.00001 0.00001 1.91349 A29 1.93273 -0.00001 0.00000 -0.00007 -0.00007 1.93266 A30 1.91572 -0.00000 0.00000 0.00003 0.00003 1.91575 A31 1.98508 0.00001 0.00000 0.00005 0.00005 1.98513 A32 1.80685 -0.00001 0.00000 -0.00005 -0.00005 1.80680 A33 1.99662 0.00000 0.00000 0.00005 0.00005 1.99667 A34 1.88933 0.00000 0.00000 -0.00005 -0.00005 1.88928 A35 2.02105 -0.00001 0.00000 0.00005 0.00005 2.02110 A36 1.72760 0.00001 0.00000 -0.00009 -0.00009 1.72751 A37 1.99567 0.00001 0.00000 0.00012 0.00012 1.99580 A38 1.90706 0.00000 0.00000 0.00009 0.00009 1.90715 A39 1.94097 -0.00001 0.00000 -0.00013 -0.00013 1.94084 A40 1.94137 0.00000 0.00000 0.00014 0.00014 1.94151 A41 1.90235 -0.00000 0.00000 -0.00007 -0.00007 1.90228 A42 1.76269 -0.00000 0.00000 -0.00020 -0.00020 1.76249 A43 1.99448 -0.00001 0.00000 -0.00005 -0.00005 1.99442 A44 1.86315 -0.00000 0.00000 0.00006 0.00006 1.86321 A45 1.89859 0.00001 0.00000 -0.00002 -0.00002 1.89857 A46 1.90516 0.00002 0.00000 0.00027 0.00027 1.90542 A47 1.93023 -0.00001 0.00000 -0.00017 -0.00017 1.93006 A48 1.86695 -0.00001 0.00000 -0.00009 -0.00009 1.86686 A49 1.94281 0.00001 0.00000 0.00007 0.00007 1.94288 A50 1.93323 -0.00000 0.00000 0.00001 0.00001 1.93323 A51 1.87845 -0.00000 0.00000 -0.00009 -0.00009 1.87836 A52 1.89556 -0.00000 0.00000 0.00001 0.00001 1.89558 A53 1.91433 -0.00000 0.00000 -0.00003 -0.00003 1.91430 A54 1.89902 0.00000 0.00000 0.00003 0.00003 1.89905 A55 1.95856 -0.00000 0.00000 -0.00001 -0.00001 1.95855 A56 1.98475 0.00000 0.00000 -0.00001 -0.00001 1.98474 A57 1.85161 0.00000 0.00000 0.00001 0.00001 1.85162 A58 1.95125 0.00000 0.00000 0.00003 0.00003 1.95128 A59 1.85027 0.00000 0.00000 0.00003 0.00003 1.85030 A60 1.85603 -0.00000 0.00000 -0.00005 -0.00005 1.85598 A61 1.91086 -0.00000 0.00000 -0.00004 -0.00004 1.91082 A62 1.92602 0.00000 0.00000 0.00007 0.00007 1.92609 A63 1.97730 0.00000 0.00000 0.00003 0.00003 1.97733 A64 1.85066 0.00000 0.00000 -0.00001 -0.00001 1.85066 A65 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89038 A66 1.90400 -0.00000 0.00000 -0.00006 -0.00006 1.90394 A67 1.90423 -0.00000 0.00000 -0.00004 -0.00004 1.90419 A68 1.90399 0.00000 0.00000 0.00004 0.00004 1.90402 A69 1.95150 -0.00001 0.00000 -0.00005 -0.00005 1.95145 A70 1.85922 -0.00000 0.00000 -0.00000 -0.00000 1.85922 A71 1.94269 0.00000 0.00000 0.00004 0.00004 1.94272 A72 1.89959 0.00000 0.00000 0.00002 0.00002 1.89961 A73 1.87622 0.00000 0.00000 -0.00002 -0.00002 1.87620 A74 2.00897 -0.00000 0.00000 0.00001 0.00001 2.00898 A75 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A76 1.73616 0.00000 0.00000 0.00001 0.00001 1.73617 A77 1.96682 -0.00000 0.00000 -0.00000 -0.00000 1.96681 A78 1.94840 0.00000 0.00000 0.00001 0.00001 1.94841 A79 1.99081 0.00000 0.00000 0.00004 0.00004 1.99085 A80 1.84653 0.00000 0.00000 0.00001 0.00001 1.84654 A81 2.09420 -0.00000 0.00000 -0.00004 -0.00004 2.09416 A82 1.84045 -0.00000 0.00000 -0.00001 -0.00001 1.84044 A83 1.81791 -0.00000 0.00000 0.00000 0.00000 1.81792 A84 1.85546 0.00000 0.00000 -0.00000 -0.00000 1.85546 A85 1.95846 -0.00000 0.00000 -0.00001 -0.00001 1.95845 A86 1.81772 0.00000 0.00000 0.00002 0.00002 1.81774 A87 1.93592 -0.00000 0.00000 -0.00000 -0.00000 1.93591 A88 1.95781 -0.00000 0.00000 -0.00001 -0.00001 1.95781 A89 1.86089 0.00000 0.00000 0.00001 0.00001 1.86090 A90 1.93487 0.00000 0.00000 -0.00001 -0.00001 1.93486 A91 1.85238 -0.00000 0.00000 -0.00001 -0.00001 1.85237 A92 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A93 1.95026 0.00000 0.00000 0.00002 0.00002 1.95028 A94 1.94471 -0.00000 0.00000 -0.00001 -0.00001 1.94470 A95 1.93805 -0.00000 0.00000 -0.00000 -0.00000 1.93805 A96 1.85602 0.00000 0.00000 0.00000 0.00000 1.85603 A97 1.80805 -0.00000 0.00000 -0.00000 -0.00000 1.80805 A98 1.81756 -0.00000 0.00000 -0.00001 -0.00001 1.81755 A99 2.06803 0.00000 0.00000 0.00001 0.00001 2.06804 A100 1.85694 0.00000 0.00000 -0.00002 -0.00002 1.85692 A101 2.04906 -0.00000 0.00000 0.00001 0.00001 2.04907 A102 1.84203 -0.00000 0.00000 -0.00000 -0.00000 1.84203 A103 2.01077 0.00000 0.00000 -0.00000 -0.00000 2.01077 A104 1.91817 -0.00000 0.00000 -0.00001 -0.00001 1.91817 A105 1.86246 -0.00000 0.00000 0.00000 0.00000 1.86246 A106 1.93197 -0.00000 0.00000 0.00000 0.00000 1.93197 A107 1.87291 -0.00000 0.00000 0.00000 0.00000 1.87291 A108 1.85958 0.00000 0.00000 0.00000 0.00000 1.85958 A109 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94249 A110 1.93178 -0.00000 0.00000 0.00000 0.00000 1.93178 A111 1.96374 0.00000 0.00000 -0.00000 -0.00000 1.96374 A112 1.87197 0.00000 0.00000 0.00000 0.00000 1.87197 A113 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A114 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A115 2.01811 -0.00000 0.00000 0.00000 0.00000 2.01811 A116 1.90324 0.00000 0.00000 0.00000 0.00000 1.90324 A117 1.89096 0.00000 0.00000 -0.00000 -0.00000 1.89096 A118 1.90551 0.00000 0.00000 -0.00000 -0.00000 1.90551 A119 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A120 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 A121 1.96343 -0.00000 0.00000 -0.00000 -0.00000 1.96343 A122 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A123 1.92296 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0.00000 0.00000 -1.04659 D268 -3.06340 -0.00000 0.00000 0.00000 0.00000 -3.06340 D269 -0.96503 0.00000 0.00000 0.00000 0.00000 -0.96503 D270 1.11843 -0.00000 0.00000 0.00000 0.00000 1.11843 D271 -1.01315 -0.00000 0.00000 0.00000 0.00000 -1.01314 D272 1.08523 0.00000 0.00000 0.00000 0.00000 1.08523 D273 -3.11450 0.00000 0.00000 0.00000 0.00000 -3.11450 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003897 0.001800 NO RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-6.967866D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5305 -DE/DX = 0.0 ! ! R3 R(1,75) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,76) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,72) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,73) 1.4293 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5405 -DE/DX = 0.0 ! ! R9 R(3,70) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,71) 1.0992 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5556 -DE/DX = 0.0 ! ! R12 R(4,68) 1.095 -DE/DX = 0.0 ! ! R13 R(4,69) 1.0948 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5663 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5689 -DE/DX = 0.0 ! ! R16 R(5,64) 1.5588 -DE/DX = 0.0 ! ! R17 R(6,7) 2.092 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5356 -DE/DX = 0.0 ! ! R19 R(8,9) 1.5276 -DE/DX = 0.0 ! ! R20 R(8,62) 1.0884 -DE/DX = 0.0 ! ! R21 R(8,63) 2.0229 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5365 -DE/DX = 0.0 ! ! R23 R(9,60) 1.0973 -DE/DX = 0.0 ! ! R24 R(9,61) 1.0939 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5608 -DE/DX = 0.0 ! ! R26 R(10,19) 1.5348 -DE/DX = 0.0 ! ! R27 R(10,59) 1.0973 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5482 -DE/DX = 0.0 ! ! R29 R(11,58) 1.0988 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0959 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0958 -DE/DX = 0.0 ! ! R32 R(12,15) 1.5437 -DE/DX = 0.0 ! ! R33 R(15,16) 1.0987 -DE/DX = 0.0 ! ! R34 R(15,17) 1.1 -DE/DX = 0.0 ! ! R35 R(15,18) 1.5382 -DE/DX = 0.0 ! ! R36 R(18,19) 1.5516 -DE/DX = 0.0 ! ! R37 R(18,24) 1.5606 -DE/DX = 0.0 ! ! R38 R(18,54) 1.5442 -DE/DX = 0.0 ! ! R39 R(19,20) 1.1032 -DE/DX = 0.0 ! ! R40 R(19,21) 1.5408 -DE/DX = 0.0 ! ! R41 R(21,22) 1.0949 -DE/DX = 0.0 ! ! R42 R(21,23) 1.5606 -DE/DX = 0.0 ! ! R43 R(21,53) 1.0972 -DE/DX = 0.0 ! ! R44 R(23,24) 1.5603 -DE/DX = 0.0 ! ! R45 R(23,51) 1.0938 -DE/DX = 0.0 ! ! R46 R(23,52) 1.0953 -DE/DX = 0.0 ! ! R47 R(24,25) 1.1001 -DE/DX = 0.0 ! ! R48 R(24,26) 1.5572 -DE/DX = 0.0 ! ! R49 R(26,27) 1.5401 -DE/DX = 0.0 ! ! R50 R(26,31) 1.5476 -DE/DX = 0.0 ! ! R51 R(26,50) 1.1017 -DE/DX = 0.0 ! ! R52 R(27,28) 1.097 -DE/DX = 0.0 ! ! R53 R(27,29) 1.0951 -DE/DX = 0.0 ! ! R54 R(27,30) 1.093 -DE/DX = 0.0 ! ! R55 R(31,32) 1.5357 -DE/DX = 0.0 ! ! R56 R(31,48) 1.101 -DE/DX = 0.0 ! ! R57 R(31,49) 1.0996 -DE/DX = 0.0 ! ! R58 R(32,33) 1.5359 -DE/DX = 0.0 ! ! R59 R(32,46) 1.0991 -DE/DX = 0.0 ! ! R60 R(32,47) 1.0984 -DE/DX = 0.0 ! ! R61 R(33,34) 1.5418 -DE/DX = 0.0 ! ! R62 R(33,44) 1.1001 -DE/DX = 0.0 ! ! R63 R(33,45) 1.1012 -DE/DX = 0.0 ! ! R64 R(34,35) 1.5362 -DE/DX = 0.0 ! ! R65 R(34,39) 1.5365 -DE/DX = 0.0 ! ! R66 R(34,43) 1.1014 -DE/DX = 0.0 ! ! R67 R(35,36) 1.098 -DE/DX = 0.0 ! ! R68 R(35,37) 1.0966 -DE/DX = 0.0 ! ! R69 R(35,38) 1.0966 -DE/DX = 0.0 ! ! R70 R(39,40) 1.0952 -DE/DX = 0.0 ! ! R71 R(39,41) 1.0966 -DE/DX = 0.0 ! ! R72 R(39,42) 1.0983 -DE/DX = 0.0 ! ! R73 R(54,55) 1.0936 -DE/DX = 0.0 ! ! R74 R(54,56) 1.0944 -DE/DX = 0.0 ! ! R75 R(54,57) 1.0959 -DE/DX = 0.0 ! ! R76 R(64,65) 1.0907 -DE/DX = 0.0 ! ! R77 R(64,66) 1.089 -DE/DX = 0.0 ! ! R78 R(64,67) 1.0948 -DE/DX = 0.0 ! ! R79 R(73,74) 0.9698 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.4375 -DE/DX = 0.0 ! ! A2 A(2,1,75) 108.675 -DE/DX = 0.0 ! ! A3 A(2,1,76) 109.5237 -DE/DX = 0.0 ! ! A4 A(6,1,75) 108.5718 -DE/DX = 0.0 ! ! A5 A(6,1,76) 109.9066 -DE/DX = 0.0 ! ! A6 A(75,1,76) 106.4782 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9887 -DE/DX = 0.0 ! ! A8 A(1,2,72) 108.1309 -DE/DX = 0.0 ! ! A9 A(1,2,73) 105.8968 -DE/DX = 0.0 ! ! A10 A(3,2,72) 109.216 -DE/DX = 0.0 ! ! A11 A(3,2,73) 111.6219 -DE/DX = 0.0 ! ! A12 A(72,2,73) 109.887 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4667 -DE/DX = 0.0 ! ! A14 A(2,3,70) 107.7674 -DE/DX = 0.0 ! ! A15 A(2,3,71) 109.3103 -DE/DX = 0.0 ! ! A16 A(4,3,70) 110.5134 -DE/DX = 0.0 ! ! A17 A(4,3,71) 109.2042 -DE/DX = 0.0 ! ! A18 A(70,3,71) 106.3239 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.045 -DE/DX = 0.0 ! ! A20 A(3,4,68) 109.7852 -DE/DX = 0.0 ! ! A21 A(3,4,69) 108.5474 -DE/DX = 0.0 ! ! A22 A(5,4,68) 109.3598 -DE/DX = 0.0 ! ! A23 A(5,4,69) 109.0953 -DE/DX = 0.0 ! ! A24 A(68,4,69) 106.8117 -DE/DX = 0.0 ! ! A25 A(4,5,6) 107.7396 -DE/DX = 0.0 ! ! A26 A(4,5,11) 111.8425 -DE/DX = 0.0 ! ! A27 A(4,5,64) 107.0912 -DE/DX = 0.0 ! ! A28 A(6,5,11) 109.6348 -DE/DX = 0.0 ! ! A29 A(6,5,64) 110.7333 -DE/DX = 0.0 ! ! A30 A(11,5,64) 109.7642 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.7396 -DE/DX = 0.0 ! ! A32 A(1,6,7) 103.5222 -DE/DX = 0.0 ! ! A33 A(1,6,8) 114.4008 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.2479 -DE/DX = 0.0 ! ! A35 A(5,6,8) 115.8005 -DE/DX = 0.0 ! ! A36 A(7,6,8) 98.9789 -DE/DX = 0.0 ! ! A37 A(6,8,9) 114.3506 -DE/DX = 0.0 ! ! A38 A(6,8,62) 109.2714 -DE/DX = 0.0 ! ! A39 A(6,8,63) 111.2021 -DE/DX = 0.0 ! ! A40 A(9,8,62) 111.2406 -DE/DX = 0.0 ! ! A41 A(9,8,63) 108.9926 -DE/DX = 0.0 ! ! A42 A(62,8,63) 100.9831 -DE/DX = 0.0 ! ! A43 A(8,9,10) 114.2721 -DE/DX = 0.0 ! ! A44 A(8,9,60) 106.754 -DE/DX = 0.0 ! ! A45 A(8,9,61) 108.7799 -DE/DX = 0.0 ! ! A46 A(10,9,60) 109.1727 -DE/DX = 0.0 ! ! A47 A(10,9,61) 110.5845 -DE/DX = 0.0 ! ! A48 A(60,9,61) 106.9635 -DE/DX = 0.0 ! ! A49 A(9,10,11) 111.3187 -DE/DX = 0.0 ! ! A50 A(9,10,19) 110.766 -DE/DX = 0.0 ! ! A51 A(9,10,59) 107.6221 -DE/DX = 0.0 ! ! A52 A(11,10,19) 108.6085 -DE/DX = 0.0 ! ! A53 A(11,10,59) 109.6813 -DE/DX = 0.0 ! ! A54 A(19,10,59) 108.8077 -DE/DX = 0.0 ! ! A55 A(5,11,10) 112.2166 -DE/DX = 0.0 ! ! A56 A(5,11,12) 113.7171 -DE/DX = 0.0 ! ! A57 A(5,11,58) 106.0898 -DE/DX = 0.0 ! ! A58 A(10,11,12) 111.8002 -DE/DX = 0.0 ! ! A59 A(10,11,58) 106.0142 -DE/DX = 0.0 ! ! A60 A(12,11,58) 106.3399 -DE/DX = 0.0 ! ! A61 A(11,12,13) 109.482 -DE/DX = 0.0 ! ! A62 A(11,12,14) 110.3569 -DE/DX = 0.0 ! ! A63 A(11,12,15) 113.2927 -DE/DX = 0.0 ! ! A64 A(13,12,14) 106.0349 -DE/DX = 0.0 ! ! A65 A(13,12,15) 108.3108 -DE/DX = 0.0 ! ! A66 A(14,12,15) 109.0878 -DE/DX = 0.0 ! ! A67 A(12,15,16) 109.102 -DE/DX = 0.0 ! ! A68 A(12,15,17) 109.0926 -DE/DX = 0.0 ! ! A69 A(12,15,18) 111.8101 -DE/DX = 0.0 ! ! A70 A(16,15,17) 106.5256 -DE/DX = 0.0 ! ! A71 A(16,15,18) 111.3097 -DE/DX = 0.0 ! ! A72 A(17,15,18) 108.8395 -DE/DX = 0.0 ! ! A73 A(15,18,19) 107.4983 -DE/DX = 0.0 ! ! A74 A(15,18,24) 115.1059 -DE/DX = 0.0 ! ! A75 A(15,18,54) 110.0291 -DE/DX = 0.0 ! ! A76 A(19,18,24) 99.475 -DE/DX = 0.0 ! ! A77 A(19,18,54) 112.6901 -DE/DX = 0.0 ! ! A78 A(24,18,54) 111.6355 -DE/DX = 0.0 ! ! A79 A(10,19,18) 114.0674 -DE/DX = 0.0 ! ! A80 A(10,19,20) 105.7989 -DE/DX = 0.0 ! ! A81 A(10,19,21) 119.9864 -DE/DX = 0.0 ! ! A82 A(18,19,20) 105.4493 -DE/DX = 0.0 ! ! A83 A(18,19,21) 104.1589 -DE/DX = 0.0 ! ! A84 A(20,19,21) 106.3102 -DE/DX = 0.0 ! ! A85 A(19,21,22) 112.2111 -DE/DX = 0.0 ! ! A86 A(19,21,23) 104.1487 -DE/DX = 0.0 ! ! A87 A(19,21,53) 110.9197 -DE/DX = 0.0 ! ! A88 A(22,21,23) 112.1741 -DE/DX = 0.0 ! ! A89 A(22,21,53) 106.6218 -DE/DX = 0.0 ! ! A90 A(23,21,53) 110.8594 -DE/DX = 0.0 ! ! A91 A(21,23,24) 106.1328 -DE/DX = 0.0 ! ! A92 A(21,23,51) 110.2389 -DE/DX = 0.0 ! ! A93 A(21,23,52) 111.7426 -DE/DX = 0.0 ! ! A94 A(24,23,51) 111.4229 -DE/DX = 0.0 ! ! A95 A(24,23,52) 111.0418 -DE/DX = 0.0 ! ! A96 A(51,23,52) 106.3426 -DE/DX = 0.0 ! ! A97 A(18,24,23) 103.5937 -DE/DX = 0.0 ! ! A98 A(18,24,25) 104.1378 -DE/DX = 0.0 ! ! A99 A(18,24,26) 118.4897 -DE/DX = 0.0 ! ! A100 A(23,24,25) 106.3938 -DE/DX = 0.0 ! ! A101 A(23,24,26) 117.4032 -DE/DX = 0.0 ! ! A102 A(25,24,26) 105.5407 -DE/DX = 0.0 ! ! A103 A(24,26,27) 115.2087 -DE/DX = 0.0 ! ! A104 A(24,26,31) 109.903 -DE/DX = 0.0 ! ! A105 A(24,26,50) 106.7112 -DE/DX = 0.0 ! ! A106 A(27,26,31) 110.694 -DE/DX = 0.0 ! ! A107 A(27,26,50) 107.3099 -DE/DX = 0.0 ! ! A108 A(31,26,50) 106.5462 -DE/DX = 0.0 ! ! A109 A(26,27,28) 111.2967 -DE/DX = 0.0 ! ! A110 A(26,27,29) 110.6827 -DE/DX = 0.0 ! ! A111 A(26,27,30) 112.5139 -DE/DX = 0.0 ! ! A112 A(28,27,29) 107.2559 -DE/DX = 0.0 ! ! A113 A(28,27,30) 107.6309 -DE/DX = 0.0 ! ! A114 A(29,27,30) 107.2148 -DE/DX = 0.0 ! ! A115 A(26,31,32) 115.6293 -DE/DX = 0.0 ! ! A116 A(26,31,48) 109.0477 -DE/DX = 0.0 ! ! A117 A(26,31,49) 108.3439 -DE/DX = 0.0 ! ! A118 A(32,31,48) 109.1775 -DE/DX = 0.0 ! ! A119 A(32,31,49) 108.2852 -DE/DX = 0.0 ! ! A120 A(48,31,49) 105.9177 -DE/DX = 0.0 ! ! A121 A(31,32,33) 112.4962 -DE/DX = 0.0 ! ! A122 A(31,32,46) 108.879 -DE/DX = 0.0 ! ! A123 A(31,32,47) 110.1776 -DE/DX = 0.0 ! ! A124 A(33,32,46) 110.025 -DE/DX = 0.0 ! ! A125 A(33,32,47) 108.8102 -DE/DX = 0.0 ! ! A126 A(46,32,47) 106.2644 -DE/DX = 0.0 ! ! A127 A(32,33,34) 115.3688 -DE/DX = 0.0 ! ! A128 A(32,33,44) 108.4997 -DE/DX = 0.0 ! ! A129 A(32,33,45) 109.3599 -DE/DX = 0.0 ! ! A130 A(34,33,44) 108.4143 -DE/DX = 0.0 ! ! A131 A(34,33,45) 108.8994 -DE/DX = 0.0 ! ! A132 A(44,33,45) 105.8766 -DE/DX = 0.0 ! ! A133 A(33,34,35) 110.5047 -DE/DX = 0.0 ! ! A134 A(33,34,39) 112.5529 -DE/DX = 0.0 ! ! A135 A(33,34,43) 107.567 -DE/DX = 0.0 ! ! A136 A(35,34,39) 110.4689 -DE/DX = 0.0 ! ! A137 A(35,34,43) 107.718 -DE/DX = 0.0 ! ! A138 A(39,34,43) 107.831 -DE/DX = 0.0 ! ! A139 A(34,35,36) 110.9093 -DE/DX = 0.0 ! ! A140 A(34,35,37) 111.3149 -DE/DX = 0.0 ! ! A141 A(34,35,38) 111.4079 -DE/DX = 0.0 ! ! A142 A(36,35,37) 107.5638 -DE/DX = 0.0 ! ! A143 A(36,35,38) 107.6234 -DE/DX = 0.0 ! ! A144 A(37,35,38) 107.8425 -DE/DX = 0.0 ! ! A145 A(34,39,40) 112.1444 -DE/DX = 0.0 ! ! A146 A(34,39,41) 110.9384 -DE/DX = 0.0 ! ! A147 A(34,39,42) 110.7698 -DE/DX = 0.0 ! ! A148 A(40,39,41) 107.5061 -DE/DX = 0.0 ! ! A149 A(40,39,42) 107.7318 -DE/DX = 0.0 ! ! A150 A(41,39,42) 107.5544 -DE/DX = 0.0 ! ! A151 A(18,54,55) 112.3172 -DE/DX = 0.0 ! ! A152 A(18,54,56) 112.3497 -DE/DX = 0.0 ! ! A153 A(18,54,57) 110.3585 -DE/DX = 0.0 ! ! A154 A(55,54,56) 106.959 -DE/DX = 0.0 ! ! A155 A(55,54,57) 106.9812 -DE/DX = 0.0 ! ! A156 A(56,54,57) 107.5957 -DE/DX = 0.0 ! ! A157 A(5,64,65) 112.7232 -DE/DX = 0.0 ! ! A158 A(5,64,66) 113.0309 -DE/DX = 0.0 ! ! A159 A(5,64,67) 108.6326 -DE/DX = 0.0 ! ! A160 A(65,64,66) 106.9266 -DE/DX = 0.0 ! ! A161 A(65,64,67) 107.0867 -DE/DX = 0.0 ! ! A162 A(66,64,67) 108.1898 -DE/DX = 0.0 ! ! A163 A(2,73,74) 107.4483 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -48.7277 -DE/DX = 0.0 ! ! D2 D(6,1,2,72) 71.6513 -DE/DX = 0.0 ! ! D3 D(6,1,2,73) -170.6108 -DE/DX = 0.0 ! ! D4 D(75,1,2,3) 72.133 -DE/DX = 0.0 ! ! D5 D(75,1,2,72) -167.4881 -DE/DX = 0.0 ! ! D6 D(75,1,2,73) -49.7501 -DE/DX = 0.0 ! ! D7 D(76,1,2,3) -171.9208 -DE/DX = 0.0 ! ! D8 D(76,1,2,72) -51.5418 -DE/DX = 0.0 ! ! D9 D(76,1,2,73) 66.1961 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.1847 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -64.0471 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -170.6273 -DE/DX = 0.0 ! ! D13 D(75,1,6,5) -67.734 -DE/DX = 0.0 ! ! D14 D(75,1,6,7) 175.0342 -DE/DX = 0.0 ! ! D15 D(75,1,6,8) 68.4539 -DE/DX = 0.0 ! ! D16 D(76,1,6,5) 176.1672 -DE/DX = 0.0 ! ! D17 D(76,1,6,7) 58.9354 -DE/DX = 0.0 ! ! D18 D(76,1,6,8) -47.6449 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 49.2666 -DE/DX = 0.0 ! ! D20 D(1,2,3,70) -73.435 -DE/DX = 0.0 ! ! D21 D(1,2,3,71) 171.4131 -DE/DX = 0.0 ! ! D22 D(72,2,3,4) -70.4787 -DE/DX = 0.0 ! ! D23 D(72,2,3,70) 166.8196 -DE/DX = 0.0 ! ! D24 D(72,2,3,71) 51.6678 -DE/DX = 0.0 ! ! D25 D(73,2,3,4) 167.8087 -DE/DX = 0.0 ! ! D26 D(73,2,3,70) 45.107 -DE/DX = 0.0 ! ! D27 D(73,2,3,71) -70.0448 -DE/DX = 0.0 ! ! D28 D(1,2,73,74) -173.3786 -DE/DX = 0.0 ! ! D29 D(3,2,73,74) 64.5034 -DE/DX = 0.0 ! ! D30 D(72,2,73,74) -56.8206 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -54.148 -DE/DX = 0.0 ! ! D32 D(2,3,4,68) 68.2554 -DE/DX = 0.0 ! ! D33 D(2,3,4,69) -175.3272 -DE/DX = 0.0 ! ! D34 D(70,3,4,5) 67.0245 -DE/DX = 0.0 ! ! D35 D(70,3,4,68) -170.5721 -DE/DX = 0.0 ! ! D36 D(70,3,4,69) -54.1547 -DE/DX = 0.0 ! ! D37 D(71,3,4,5) -176.3535 -DE/DX = 0.0 ! ! D38 D(71,3,4,68) -53.95 -DE/DX = 0.0 ! ! D39 D(71,3,4,69) 62.4674 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 54.6007 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 175.1521 -DE/DX = 0.0 ! ! D42 D(3,4,5,64) -64.5577 -DE/DX = 0.0 ! ! D43 D(68,4,5,6) -68.04 -DE/DX = 0.0 ! ! D44 D(68,4,5,11) 52.5114 -DE/DX = 0.0 ! ! D45 D(68,4,5,64) 172.8016 -DE/DX = 0.0 ! ! D46 D(69,4,5,6) 175.4693 -DE/DX = 0.0 ! ! D47 D(69,4,5,11) -63.9792 -DE/DX = 0.0 ! ! D48 D(69,4,5,64) 56.311 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -54.4678 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 59.9864 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 169.9804 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -176.3975 -DE/DX = 0.0 ! ! D53 D(11,5,6,7) -61.9433 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) 48.0507 -DE/DX = 0.0 ! ! D55 D(64,5,6,1) 62.3416 -DE/DX = 0.0 ! ! D56 D(64,5,6,7) 176.7958 -DE/DX = 0.0 ! ! D57 D(64,5,6,8) -73.2102 -DE/DX = 0.0 ! ! D58 D(4,5,11,10) -173.3261 -DE/DX = 0.0 ! ! D59 D(4,5,11,12) 58.5334 -DE/DX = 0.0 ! ! D60 D(4,5,11,58) -57.9882 -DE/DX = 0.0 ! ! D61 D(6,5,11,10) -53.8852 -DE/DX = 0.0 ! ! D62 D(6,5,11,12) 177.9743 -DE/DX = 0.0 ! ! D63 D(6,5,11,58) 61.4527 -DE/DX = 0.0 ! ! D64 D(64,5,11,10) 67.9579 -DE/DX = 0.0 ! ! D65 D(64,5,11,12) -60.1826 -DE/DX = 0.0 ! ! D66 D(64,5,11,58) -176.7042 -DE/DX = 0.0 ! ! D67 D(4,5,64,65) 68.6895 -DE/DX = 0.0 ! ! D68 D(4,5,64,66) -169.9101 -DE/DX = 0.0 ! ! D69 D(4,5,64,67) -49.8241 -DE/DX = 0.0 ! ! D70 D(6,5,64,65) -48.519 -DE/DX = 0.0 ! ! D71 D(6,5,64,66) 72.8814 -DE/DX = 0.0 ! ! D72 D(6,5,64,67) -167.0325 -DE/DX = 0.0 ! ! D73 D(11,5,64,65) -169.7034 -DE/DX = 0.0 ! ! D74 D(11,5,64,66) -48.3031 -DE/DX = 0.0 ! ! D75 D(11,5,64,67) 71.783 -DE/DX = 0.0 ! ! D76 D(1,6,8,9) -179.5839 -DE/DX = 0.0 ! ! D77 D(1,6,8,62) 55.0004 -DE/DX = 0.0 ! ! D78 D(1,6,8,63) -55.6162 -DE/DX = 0.0 ! ! D79 D(5,6,8,9) -44.3232 -DE/DX = 0.0 ! ! D80 D(5,6,8,62) -169.739 -DE/DX = 0.0 ! ! D81 D(5,6,8,63) 79.6445 -DE/DX = 0.0 ! ! D82 D(7,6,8,9) 71.0491 -DE/DX = 0.0 ! ! D83 D(7,6,8,62) -54.3666 -DE/DX = 0.0 ! ! D84 D(7,6,8,63) -164.9832 -DE/DX = 0.0 ! ! D85 D(6,8,9,10) 45.361 -DE/DX = 0.0 ! ! D86 D(6,8,9,60) -75.435 -DE/DX = 0.0 ! ! D87 D(6,8,9,61) 169.4653 -DE/DX = 0.0 ! ! D88 D(62,8,9,10) 169.7348 -DE/DX = 0.0 ! ! D89 D(62,8,9,60) 48.9388 -DE/DX = 0.0 ! ! D90 D(62,8,9,61) -66.1609 -DE/DX = 0.0 ! ! D91 D(63,8,9,10) -79.7807 -DE/DX = 0.0 ! ! D92 D(63,8,9,60) 159.4233 -DE/DX = 0.0 ! ! D93 D(63,8,9,61) 44.3236 -DE/DX = 0.0 ! ! D94 D(8,9,10,11) -51.4303 -DE/DX = 0.0 ! ! D95 D(8,9,10,19) -172.3822 -DE/DX = 0.0 ! ! D96 D(8,9,10,59) 68.7876 -DE/DX = 0.0 ! ! D97 D(60,9,10,11) 68.0138 -DE/DX = 0.0 ! ! D98 D(60,9,10,19) -52.9381 -DE/DX = 0.0 ! ! D99 D(60,9,10,59) -171.7682 -DE/DX = 0.0 ! ! D100 D(61,9,10,11) -174.5637 -DE/DX = 0.0 ! ! D101 D(61,9,10,19) 64.4844 -DE/DX = 0.0 ! ! D102 D(61,9,10,59) -54.3458 -DE/DX = 0.0 ! ! D103 D(9,10,11,5) 56.5381 -DE/DX = 0.0 ! ! D104 D(9,10,11,12) -174.3155 -DE/DX = 0.0 ! ! D105 D(9,10,11,58) -58.8457 -DE/DX = 0.0 ! ! D106 D(19,10,11,5) 178.7459 -DE/DX = 0.0 ! ! D107 D(19,10,11,12) -52.1077 -DE/DX = 0.0 ! ! D108 D(19,10,11,58) 63.3621 -DE/DX = 0.0 ! ! D109 D(59,10,11,5) -62.4565 -DE/DX = 0.0 ! ! D110 D(59,10,11,12) 66.6898 -DE/DX = 0.0 ! ! D111 D(59,10,11,58) -177.8403 -DE/DX = 0.0 ! ! D112 D(9,10,19,18) -178.8501 -DE/DX = 0.0 ! ! D113 D(9,10,19,20) 65.7091 -DE/DX = 0.0 ! ! D114 D(9,10,19,21) -54.3068 -DE/DX = 0.0 ! ! D115 D(11,10,19,18) 58.6068 -DE/DX = 0.0 ! ! D116 D(11,10,19,20) -56.834 -DE/DX = 0.0 ! ! D117 D(11,10,19,21) -176.8499 -DE/DX = 0.0 ! ! D118 D(59,10,19,18) -60.7394 -DE/DX = 0.0 ! ! D119 D(59,10,19,20) -176.1802 -DE/DX = 0.0 ! ! D120 D(59,10,19,21) 63.8039 -DE/DX = 0.0 ! ! D121 D(5,11,12,13) -59.0303 -DE/DX = 0.0 ! ! D122 D(5,11,12,14) 57.3149 -DE/DX = 0.0 ! ! D123 D(5,11,12,15) 179.9639 -DE/DX = 0.0 ! ! D124 D(10,11,12,13) 172.6157 -DE/DX = 0.0 ! ! D125 D(10,11,12,14) -71.0391 -DE/DX = 0.0 ! ! D126 D(10,11,12,15) 51.6099 -DE/DX = 0.0 ! ! D127 D(58,11,12,13) 57.3451 -DE/DX = 0.0 ! ! D128 D(58,11,12,14) 173.6903 -DE/DX = 0.0 ! ! D129 D(58,11,12,15) -63.6607 -DE/DX = 0.0 ! ! D130 D(11,12,15,16) -177.6401 -DE/DX = 0.0 ! ! D131 D(11,12,15,17) 66.3571 -DE/DX = 0.0 ! ! D132 D(11,12,15,18) -54.079 -DE/DX = 0.0 ! ! D133 D(13,12,15,16) 60.6957 -DE/DX = 0.0 ! ! D134 D(13,12,15,17) -55.3071 -DE/DX = 0.0 ! ! D135 D(13,12,15,18) -175.7433 -DE/DX = 0.0 ! ! D136 D(14,12,15,16) -54.2904 -DE/DX = 0.0 ! ! D137 D(14,12,15,17) -170.2932 -DE/DX = 0.0 ! ! D138 D(14,12,15,18) 69.2707 -DE/DX = 0.0 ! ! D139 D(12,15,18,19) 55.8003 -DE/DX = 0.0 ! ! D140 D(12,15,18,24) 165.5757 -DE/DX = 0.0 ! ! D141 D(12,15,18,54) -67.2537 -DE/DX = 0.0 ! ! D142 D(16,15,18,19) 178.1069 -DE/DX = 0.0 ! ! D143 D(16,15,18,24) -72.1177 -DE/DX = 0.0 ! ! D144 D(16,15,18,54) 55.0529 -DE/DX = 0.0 ! ! D145 D(17,15,18,19) -64.7834 -DE/DX = 0.0 ! ! D146 D(17,15,18,24) 44.992 -DE/DX = 0.0 ! ! D147 D(17,15,18,54) 172.1626 -DE/DX = 0.0 ! ! D148 D(15,18,19,10) -60.4297 -DE/DX = 0.0 ! ! D149 D(15,18,19,20) 55.2157 -DE/DX = 0.0 ! ! D150 D(15,18,19,21) 166.9446 -DE/DX = 0.0 ! ! D151 D(24,18,19,10) 179.3287 -DE/DX = 0.0 ! ! D152 D(24,18,19,20) -65.026 -DE/DX = 0.0 ! ! D153 D(24,18,19,21) 46.703 -DE/DX = 0.0 ! ! D154 D(54,18,19,10) 60.9734 -DE/DX = 0.0 ! ! D155 D(54,18,19,20) 176.6187 -DE/DX = 0.0 ! ! D156 D(54,18,19,21) -71.6523 -DE/DX = 0.0 ! ! D157 D(15,18,24,23) -157.0352 -DE/DX = 0.0 ! ! D158 D(15,18,24,25) -45.9135 -DE/DX = 0.0 ! ! D159 D(15,18,24,26) 70.8984 -DE/DX = 0.0 ! ! D160 D(19,18,24,23) -42.526 -DE/DX = 0.0 ! ! D161 D(19,18,24,25) 68.5957 -DE/DX = 0.0 ! ! D162 D(19,18,24,26) -174.5924 -DE/DX = 0.0 ! ! D163 D(54,18,24,23) 76.6124 -DE/DX = 0.0 ! ! D164 D(54,18,24,25) -172.2659 -DE/DX = 0.0 ! ! D165 D(54,18,24,26) -55.4539 -DE/DX = 0.0 ! ! D166 D(15,18,54,55) 59.1801 -DE/DX = 0.0 ! ! D167 D(15,18,54,56) 179.8226 -DE/DX = 0.0 ! ! D168 D(15,18,54,57) -60.0985 -DE/DX = 0.0 ! ! D169 D(19,18,54,55) -60.7735 -DE/DX = 0.0 ! ! D170 D(19,18,54,56) 59.8689 -DE/DX = 0.0 ! ! D171 D(19,18,54,57) 179.9478 -DE/DX = 0.0 ! ! D172 D(24,18,54,55) -171.7381 -DE/DX = 0.0 ! ! D173 D(24,18,54,56) -51.0956 -DE/DX = 0.0 ! ! D174 D(24,18,54,57) 68.9833 -DE/DX = 0.0 ! ! D175 D(10,19,21,22) 76.7448 -DE/DX = 0.0 ! ! D176 D(10,19,21,23) -161.6973 -DE/DX = 0.0 ! ! D177 D(10,19,21,53) -42.3901 -DE/DX = 0.0 ! ! D178 D(18,19,21,22) -154.1196 -DE/DX = 0.0 ! ! D179 D(18,19,21,23) -32.5617 -DE/DX = 0.0 ! ! D180 D(18,19,21,53) 86.7455 -DE/DX = 0.0 ! ! D181 D(20,19,21,22) -43.015 -DE/DX = 0.0 ! ! D182 D(20,19,21,23) 78.5428 -DE/DX = 0.0 ! ! D183 D(20,19,21,53) -162.15 -DE/DX = 0.0 ! ! D184 D(19,21,23,24) 5.3046 -DE/DX = 0.0 ! ! D185 D(19,21,23,51) 126.0945 -DE/DX = 0.0 ! ! D186 D(19,21,23,52) -115.8772 -DE/DX = 0.0 ! ! D187 D(22,21,23,24) 126.887 -DE/DX = 0.0 ! ! D188 D(22,21,23,51) -112.3231 -DE/DX = 0.0 ! ! D189 D(22,21,23,52) 5.7052 -DE/DX = 0.0 ! ! D190 D(53,21,23,24) -114.0436 -DE/DX = 0.0 ! ! D191 D(53,21,23,51) 6.7463 -DE/DX = 0.0 ! ! D192 D(53,21,23,52) 124.7746 -DE/DX = 0.0 ! ! D193 D(21,23,24,18) 23.5253 -DE/DX = 0.0 ! ! D194 D(21,23,24,25) -85.9308 -DE/DX = 0.0 ! ! D195 D(21,23,24,26) 156.2233 -DE/DX = 0.0 ! ! D196 D(51,23,24,18) -96.4969 -DE/DX = 0.0 ! ! D197 D(51,23,24,25) 154.047 -DE/DX = 0.0 ! ! D198 D(51,23,24,26) 36.2011 -DE/DX = 0.0 ! ! D199 D(52,23,24,18) 145.1567 -DE/DX = 0.0 ! ! D200 D(52,23,24,25) 35.7006 -DE/DX = 0.0 ! ! D201 D(52,23,24,26) -82.1453 -DE/DX = 0.0 ! ! D202 D(18,24,26,27) 89.3198 -DE/DX = 0.0 ! ! D203 D(18,24,26,31) -144.8191 -DE/DX = 0.0 ! ! D204 D(18,24,26,50) -29.6726 -DE/DX = 0.0 ! ! D205 D(23,24,26,27) -36.3123 -DE/DX = 0.0 ! ! D206 D(23,24,26,31) 89.5488 -DE/DX = 0.0 ! ! D207 D(23,24,26,50) -155.3047 -DE/DX = 0.0 ! ! D208 D(25,24,26,27) -154.6158 -DE/DX = 0.0 ! ! D209 D(25,24,26,31) -28.7547 -DE/DX = 0.0 ! ! D210 D(25,24,26,50) 86.3918 -DE/DX = 0.0 ! ! D211 D(24,26,27,28) 72.2831 -DE/DX = 0.0 ! ! D212 D(24,26,27,29) -168.5418 -DE/DX = 0.0 ! ! D213 D(24,26,27,30) -48.6129 -DE/DX = 0.0 ! ! D214 D(31,26,27,28) -53.1701 -DE/DX = 0.0 ! ! D215 D(31,26,27,29) 66.005 -DE/DX = 0.0 ! ! D216 D(31,26,27,30) -174.0662 -DE/DX = 0.0 ! ! D217 D(50,26,27,28) -169.0573 -DE/DX = 0.0 ! ! D218 D(50,26,27,29) -49.8822 -DE/DX = 0.0 ! ! D219 D(50,26,27,30) 70.0467 -DE/DX = 0.0 ! ! D220 D(24,26,31,32) 173.5975 -DE/DX = 0.0 ! ! D221 D(24,26,31,48) -62.961 -DE/DX = 0.0 ! ! D222 D(24,26,31,49) 51.8832 -DE/DX = 0.0 ! ! D223 D(27,26,31,32) -58.0149 -DE/DX = 0.0 ! ! D224 D(27,26,31,48) 65.4266 -DE/DX = 0.0 ! ! D225 D(27,26,31,49) -179.7291 -DE/DX = 0.0 ! ! D226 D(50,26,31,32) 58.3462 -DE/DX = 0.0 ! ! D227 D(50,26,31,48) -178.2123 -DE/DX = 0.0 ! ! D228 D(50,26,31,49) -63.368 -DE/DX = 0.0 ! ! D229 D(26,31,32,33) -173.7453 -DE/DX = 0.0 ! ! D230 D(26,31,32,46) -51.5148 -DE/DX = 0.0 ! ! D231 D(26,31,32,47) 64.6539 -DE/DX = 0.0 ! ! D232 D(48,31,32,33) 62.8814 -DE/DX = 0.0 ! ! D233 D(48,31,32,46) -174.8881 -DE/DX = 0.0 ! ! D234 D(48,31,32,47) -58.7194 -DE/DX = 0.0 ! ! D235 D(49,31,32,33) -51.9996 -DE/DX = 0.0 ! ! D236 D(49,31,32,46) 70.2309 -DE/DX = 0.0 ! ! D237 D(49,31,32,47) -173.6004 -DE/DX = 0.0 ! ! D238 D(31,32,33,34) -175.4074 -DE/DX = 0.0 ! ! D239 D(31,32,33,44) -53.5842 -DE/DX = 0.0 ! ! D240 D(31,32,33,45) 61.4606 -DE/DX = 0.0 ! ! D241 D(46,32,33,34) 63.0122 -DE/DX = 0.0 ! ! D242 D(46,32,33,44) -175.1646 -DE/DX = 0.0 ! ! D243 D(46,32,33,45) -60.1197 -DE/DX = 0.0 ! ! D244 D(47,32,33,34) -53.0316 -DE/DX = 0.0 ! ! D245 D(47,32,33,44) 68.7916 -DE/DX = 0.0 ! ! D246 D(47,32,33,45) -176.1635 -DE/DX = 0.0 ! ! D247 D(32,33,34,35) 172.3524 -DE/DX = 0.0 ! ! D248 D(32,33,34,39) -63.6208 -DE/DX = 0.0 ! ! D249 D(32,33,34,43) 55.0165 -DE/DX = 0.0 ! ! D250 D(44,33,34,35) 50.4834 -DE/DX = 0.0 ! ! D251 D(44,33,34,39) 174.5101 -DE/DX = 0.0 ! ! D252 D(44,33,34,43) -66.8526 -DE/DX = 0.0 ! ! D253 D(45,33,34,35) -64.272 -DE/DX = 0.0 ! ! D254 D(45,33,34,39) 59.7547 -DE/DX = 0.0 ! ! D255 D(45,33,34,43) 178.392 -DE/DX = 0.0 ! ! D256 D(33,34,35,36) 62.5795 -DE/DX = 0.0 ! ! D257 D(33,34,35,37) -177.6961 -DE/DX = 0.0 ! ! D258 D(33,34,35,38) -57.282 -DE/DX = 0.0 ! ! D259 D(39,34,35,36) -62.6371 -DE/DX = 0.0 ! ! D260 D(39,34,35,37) 57.0874 -DE/DX = 0.0 ! ! D261 D(39,34,35,38) 177.5014 -DE/DX = 0.0 ! ! D262 D(43,34,35,36) 179.8224 -DE/DX = 0.0 ! ! D263 D(43,34,35,37) -60.4531 -DE/DX = 0.0 ! ! D264 D(43,34,35,38) 59.9609 -DE/DX = 0.0 ! ! D265 D(33,34,39,40) 60.4337 -DE/DX = 0.0 ! ! D266 D(33,34,39,41) -179.3384 -DE/DX = 0.0 ! ! D267 D(33,34,39,42) -59.965 -DE/DX = 0.0 ! ! D268 D(35,34,39,40) -175.5197 -DE/DX = 0.0 ! ! D269 D(35,34,39,41) -55.2919 -DE/DX = 0.0 ! ! D270 D(35,34,39,42) 64.0815 -DE/DX = 0.0 ! ! D271 D(43,34,39,40) -58.0488 -DE/DX = 0.0 ! ! D272 D(43,34,39,41) 62.1791 -DE/DX = 0.0 ! ! D273 D(43,34,39,42) -178.4475 -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 0.100480D+01 0.255395D+01 0.851907D+01 x 0.720830D+00 0.183217D+01 0.611145D+01 y 0.386428D+00 0.982202D+00 0.327627D+01 z 0.583700D+00 0.148362D+01 0.494882D+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 0.313219D+03 0.464143D+02 0.516429D+02 aniso 0.943436D+02 0.139803D+02 0.155552D+02 xx 0.311091D+03 0.460989D+02 0.512920D+02 yx 0.488976D+02 0.724588D+01 0.806213D+01 yy 0.333142D+03 0.493666D+02 0.549278D+02 zx -0.120777D+02 -0.178973D+01 -0.199134D+01 zy -0.842654D+01 -0.124868D+01 -0.138935D+01 zz 0.295425D+03 0.437775D+02 0.487090D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10647937 0.15880976 0.00542440 6 -1.89751931 -1.39925780 1.66200342 6 -0.70029044 -2.07932840 4.21436533 6 0.49063606 0.19907460 5.57992656 6 2.43933430 1.64515449 3.92069272 6 1.09201654 2.39509413 1.39406802 35 -1.99676491 4.69926424 2.27479304 6 2.55053107 4.22769949 -0.31924501 6 3.76144035 6.44855718 1.07163926 6 5.15765601 5.71255001 3.50875451 6 3.44661786 4.08301450 5.27420995 6 4.73344716 3.55358831 7.84781098 1 3.38503979 2.62560504 9.11636903 1 6.30234233 2.22326669 7.60846874 6 5.71868858 5.96428493 9.16236448 1 6.67298594 5.43360356 10.92835462 1 4.10170414 7.15529448 9.69886992 6 7.47907858 7.49663497 7.42973385 6 6.00333284 8.07531313 4.96298382 1 4.25014340 9.02340190 5.57411138 6 7.60992382 10.10627036 3.63164595 1 6.47883777 11.29802760 2.37401634 6 8.80587580 11.64479454 5.84531349 6 8.02756504 10.25237670 8.32509986 1 6.15955080 10.99576709 8.85390769 6 9.73173780 10.64640220 10.69162071 6 12.58222117 10.85994413 10.14476948 1 13.04332963 12.67155540 9.24871322 1 13.67348940 10.74763559 11.89944409 1 13.26418871 9.35655154 8.90350022 6 8.79625871 12.95872957 12.21830160 6 10.12172778 13.40352528 14.76144237 6 8.90049851 15.54727122 16.29032448 6 10.25909327 16.24097897 18.77271636 6 9.08429694 18.62356129 19.94337785 1 7.09697253 18.29965269 20.44466861 1 10.08166225 19.18418717 21.67113104 1 9.14666915 20.22281126 18.62686645 6 10.25701839 14.06069714 20.69019709 1 11.21755366 12.37894532 19.96032539 1 11.21489594 14.61451543 22.44230009 1 8.31588049 13.51598340 21.18322110 1 12.23993147 16.67599333 18.30440039 1 8.81318325 17.24457011 15.09300371 1 6.92559374 15.05064549 16.71881352 1 10.08491641 11.63880900 15.85621271 1 12.12416161 13.85623767 14.45561477 1 8.97923779 14.66667472 11.04426755 1 6.76223886 12.72752021 12.57488550 1 9.45789602 8.98100147 11.91050732 1 10.86066408 11.72057770 5.63511844 1 8.14890517 13.60755653 5.85756334 1 9.08104183 9.23507743 2.45875048 6 9.94420245 6.01221182 6.94478204 1 9.59443503 4.17770284 6.05983636 1 11.25009029 7.03762650 5.71170111 1 10.92708131 5.64486818 8.73015179 1 1.77562227 5.24543158 5.68461731 1 6.83749255 4.62481250 2.96599311 1 2.23136494 7.76866658 1.53618319 1 5.03399851 7.43271372 -0.22644617 1 1.31193185 4.87887983 -1.82656730 35 5.24185655 2.39962300 -2.32579686 6 4.67466194 -0.20196035 3.40238089 1 4.14485066 -1.76744249 2.17066702 1 6.29672456 0.72057316 2.53471963 1 5.28431285 -1.02291007 5.20079022 1 -0.99434864 1.50495131 6.18935059 1 1.43150758 -0.47871149 7.29319642 1 0.72228628 -3.54698042 3.87444234 1 -2.14049266 -2.93551749 5.44223370 1 -3.61356906 -0.27853248 1.98946007 8 -2.50129371 -3.60603531 0.22640161 1 -3.79211974 -4.52476845 1.14740769 1 1.40434853 -1.07702433 -0.68104573 1 -1.12096889 0.83053571 -1.66774749 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100480D+01 0.255395D+01 0.851907D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100480D+01 0.255395D+01 0.851907D+01 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 0.313219D+03 0.464143D+02 0.516429D+02 aniso 0.943436D+02 0.139803D+02 0.155552D+02 xx 0.301767D+03 0.447172D+02 0.497546D+02 yx 0.301078D+02 0.446152D+01 0.496411D+01 yy 0.315676D+03 0.467784D+02 0.520480D+02 zx 0.162729D+02 0.241140D+01 0.268304D+01 zy 0.410677D+02 0.608560D+01 0.677115D+01 zz 0.322215D+03 0.477474D+02 0.531261D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C27H46Br2O1\BESSELMAN\18-Jan -2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C27H46OBr2 brominated cholesterol\\0,1\C,-0.0506104926,0.0871 134828,0.0097699477\C,0.0829092621,-0.1577101863,1.5160154708\C,1.5419 552899,-0.0750477557,1.9845287396\C,2.2750012111,1.1857596384,1.488523 2005\C,2.2070857243,1.3617662656,-0.055598452\C,0.6977892911,1.3317163 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